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PCBM.pdb
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94 lines (94 loc) · 6.95 KB
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TITLE Built with Packmol
REMARK THIS IS A SIMULATION BOX
CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 1
MODEL 1
ATOM 1 C1 PBM 1 49.161 50.534 49.402 1.00 0.00 C
ATOM 2 C2 PBM 1 49.051 49.174 49.232 1.00 0.00 C
ATOM 3 C3 PBM 1 50.011 48.484 48.462 1.00 0.00 C
ATOM 4 C4 PBM 1 51.041 49.184 47.802 1.00 0.00 C
ATOM 5 C5 PBM 1 51.151 50.564 47.972 1.00 0.00 C
ATOM 6 C6 PBM 1 50.231 51.224 48.812 1.00 0.00 C
ATOM 7 C7 PBM 1 50.651 52.254 49.662 1.00 0.00 C
ATOM 8 C8 PBM 1 49.891 52.164 50.832 1.00 0.00 C
ATOM 9 C9 PBM 1 48.991 51.094 50.682 1.00 0.00 C
ATOM 10 C10 PBM 1 48.671 50.294 51.792 1.00 0.00 C
ATOM 11 C11 PBM 1 48.571 48.904 51.612 1.00 0.00 C
ATOM 12 C12 PBM 1 48.781 48.344 50.342 1.00 0.00 C
ATOM 13 C13 PBM 1 49.501 47.154 50.212 1.00 0.00 C
ATOM 14 C14 PBM 1 50.261 47.244 49.042 1.00 0.00 C
ATOM 15 C15 PBM 1 51.561 46.704 49.012 1.00 0.00 C
ATOM 16 C16 PBM 1 52.601 47.404 48.382 1.00 0.00 C
ATOM 17 C17 PBM 1 52.341 48.644 47.782 1.00 0.00 C
ATOM 18 C18 PBM 1 53.251 49.704 47.932 1.00 0.00 C
ATOM 19 C19 PBM 1 52.511 50.884 48.062 1.00 0.00 C
ATOM 20 C20 PBM 1 52.951 51.894 48.932 1.00 0.00 C
ATOM 21 C21 PBM 1 52.021 52.564 49.742 1.00 0.00 C
ATOM 22 C22 PBM 1 52.621 52.814 50.982 1.00 0.00 C
ATOM 23 C23 PBM 1 51.851 52.724 52.162 1.00 0.00 C
ATOM 24 C24 PBM 1 50.491 52.404 52.082 1.00 0.00 C
ATOM 25 C25 PBM 1 50.181 51.594 53.182 1.00 0.00 C
ATOM 26 C26 PBM 1 49.271 50.524 53.032 1.00 0.00 C
ATOM 27 C27 PBM 1 49.531 49.294 53.632 1.00 0.00 C
ATOM 28 C28 PBM 1 49.091 48.284 52.752 1.00 0.00 C
ATOM 29 C29 PBM 1 49.831 47.094 52.622 1.00 0.00 C
ATOM 30 C30 PBM 1 50.031 46.534 51.362 1.00 0.00 C
ATOM 31 C31 PBM 1 51.321 45.994 51.332 1.00 0.00 C
ATOM 32 C32 PBM 1 52.091 46.084 50.152 1.00 0.00 C
ATOM 33 C33 PBM 1 53.451 46.404 50.222 1.00 0.00 C
ATOM 34 C34 PBM 1 53.761 47.214 49.132 1.00 0.00 C
ATOM 35 C35 PBM 1 54.681 48.274 49.282 1.00 0.00 C
ATOM 36 C36 PBM 1 54.421 49.514 48.692 1.00 0.00 C
ATOM 37 C37 PBM 1 54.851 50.524 49.562 1.00 0.00 C
ATOM 38 C38 PBM 1 54.111 51.714 49.692 1.00 0.00 C
ATOM 39 C39 PBM 1 53.911 52.284 50.952 1.00 0.00 C
ATOM 40 C40 PBM 1 54.441 51.654 52.102 1.00 0.00 C
ATOM 41 C41 PBM 1 53.681 51.574 53.262 1.00 0.00 C
ATOM 42 C42 PBM 1 52.381 52.114 53.302 1.00 0.00 C
ATOM 43 C43 PBM 1 51.351 51.404 53.932 1.00 0.00 C
ATOM 44 C44 PBM 1 51.611 50.164 54.532 1.00 0.00 C
ATOM 45 C45 PBM 1 50.701 49.104 54.382 1.00 0.00 C
ATOM 46 C46 PBM 1 51.431 47.924 54.252 1.00 0.00 C
ATOM 47 C47 PBM 1 51.001 46.914 53.372 1.00 0.00 C
ATOM 48 C48 PBM 1 51.921 46.234 52.572 1.00 0.00 C
ATOM 49 C49 PBM 1 53.291 46.554 52.652 1.00 0.00 C
ATOM 50 C50 PBM 1 54.051 46.634 51.482 1.00 0.00 C
ATOM 51 C51 PBM 1 54.961 47.694 51.632 1.00 0.00 C
ATOM 52 C52 PBM 1 55.271 48.514 50.532 1.00 0.00 C
ATOM 53 C53 PBM 1 55.381 49.904 50.702 1.00 0.00 C
ATOM 54 C54 PBM 1 55.181 50.474 51.972 1.00 0.00 C
ATOM 55 C55 PBM 1 54.871 49.654 53.062 1.00 0.00 C
ATOM 56 C56 PBM 1 54.761 48.264 52.892 1.00 0.00 C
ATOM 57 C57 PBM 1 53.721 47.554 53.522 1.00 0.00 C
ATOM 58 C58 PBM 1 52.791 48.244 54.332 1.00 0.00 C
ATOM 59 C59 PBM 1 52.901 49.624 54.502 1.00 0.00 C
ATOM 60 C60 PBM 1 53.941 50.334 53.862 1.00 0.00 C
ATOM 61 CT1 PBM 1 47.931 50.044 48.572 1.00 0.00 C
ATOM 62 CT2 PBM 1 46.501 50.044 49.172 1.00 0.00 C
ATOM 63 CT3 PBM 1 45.771 51.394 49.002 1.00 0.00 C
ATOM 64 CT4 PBM 1 44.331 51.344 49.532 1.00 0.00 C
ATOM 65 CT5 PBM 1 43.611 52.674 49.382 1.00 0.00 C
ATOM 66 O6 PBM 1 43.121 52.824 48.132 1.00 0.00 O
ATOM 67 CT7 PBM 1 42.381 53.984 47.792 1.00 0.00 C
ATOM 68 H21 PBM 1 46.481 49.784 50.222 1.00 0.00 H
ATOM 69 H22 PBM 1 45.921 49.264 48.672 1.00 0.00 H
ATOM 70 H31 PBM 1 46.331 52.174 49.512 1.00 0.00 H
ATOM 71 H32 PBM 1 45.751 51.664 47.942 1.00 0.00 H
ATOM 72 H41 PBM 1 43.761 50.584 49.012 1.00 0.00 H
ATOM 73 H42 PBM 1 44.331 51.074 50.592 1.00 0.00 H
ATOM 74 OH5 PBM 1 43.201 53.274 50.372 1.00 0.00 O
ATOM 75 H71 PBM 1 42.841 54.904 48.162 1.00 0.00 H
ATOM 76 H72 PBM 1 42.301 54.064 46.702 1.00 0.00 H
ATOM 77 H73 PBM 1 41.371 53.924 48.192 1.00 0.00 H
ATOM 78 CA1 PBM 1 47.971 50.124 47.052 1.00 0.00 C
ATOM 79 CA2 PBM 1 47.571 49.014 46.282 1.00 0.00 C
ATOM 80 CA3 PBM 1 47.511 49.084 44.882 1.00 0.00 C
ATOM 81 CA4 PBM 1 47.811 50.304 44.232 1.00 0.00 C
ATOM 82 CA5 PBM 1 48.131 51.444 44.992 1.00 0.00 C
ATOM 83 CA6 PBM 1 48.171 51.364 46.402 1.00 0.00 C
ATOM 84 HA2 PBM 1 47.231 48.114 46.782 1.00 0.00 H
ATOM 85 HA3 PBM 1 46.981 48.324 44.342 1.00 0.00 H
ATOM 86 HA4 PBM 1 47.551 50.414 43.192 1.00 0.00 H
ATOM 87 HA5 PBM 1 48.431 52.354 44.502 1.00 0.00 H
ATOM 88 HA6 PBM 1 48.341 52.264 46.972 1.00 0.00 H
TER
ENDMDL