mirror of
https://github.com/rdkit/rdkit.git
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273 lines
13 KiB
Plaintext
273 lines
13 KiB
Plaintext
ATOM 1 CA GLU A 95 -42.517 32.515 61.844 1.00 43.02 C
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ATOM 2 C GLU A 95 -43.183 31.362 61.091 1.00 39.45 C
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ATOM 3 O GLU A 95 -44.405 31.346 60.909 1.00 38.93 O
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ATOM 4 CB GLU A 95 -43.565 33.590 62.150 1.00 47.81 C
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ATOM 5 N GLN A 96 -42.396 30.375 60.691 1.00 33.00 N
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ATOM 6 CA GLN A 96 -42.934 29.244 59.958 1.00 29.35 C
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ATOM 7 O GLN A 96 -41.394 27.982 61.280 1.00 27.93 O
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ATOM 8 N ARG A 97 -43.231 26.906 60.542 1.00 23.84 N
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ATOM 9 CB ARG A 97 -43.599 25.412 62.475 1.00 24.53 C
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ATOM 10 CG ARG A 97 -43.209 26.402 63.522 1.00 34.41 C
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ATOM 11 CD ARG A 97 -43.449 25.887 64.908 1.00 43.03 C
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ATOM 12 NE ARG A 97 -43.155 26.945 65.864 1.00 52.24 N
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ATOM 13 CZ ARG A 97 -43.582 26.973 67.124 1.00 57.07 C
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ATOM 14 NH1 ARG A 97 -44.328 25.986 67.613 1.00 57.93 N
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ATOM 15 NH2 ARG A 97 -43.298 28.024 67.886 1.00 58.52 N
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ATOM 16 O PRO A 94 -40.077 33.409 62.875 1.00 44.70 O
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ATOM 17 N GLU A 95 -41.425 33.126 61.092 1.00 43.45 N
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ATOM 18 CG GLU A 95 -43.023 34.800 62.905 1.00 57.95 C
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ATOM 19 C PRO A 94 -40.304 33.549 61.670 1.00 41.82 C
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ATOM 20 CD GLU A 95 -43.972 35.993 62.909 1.00 62.12 C
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ATOM 21 OE2 GLU A 95 -44.446 36.368 64.008 1.00 65.19 O
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ATOM 22 CA GLY A 89 -39.229 26.621 63.222 1.00 19.07 C
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ATOM 23 CB GLN A 96 -42.469 29.306 58.487 1.00 31.02 C
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ATOM 24 O GLU A 87 -41.158 21.846 65.332 1.00 18.02 O
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ATOM 25 CB GLU A 87 -43.686 21.105 63.880 1.00 19.18 C
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ATOM 26 CA GLU A 88 -39.270 22.909 63.557 1.00 16.62 C
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ATOM 27 N GLY A 89 -39.110 25.271 63.713 1.00 16.99 N
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ATOM 28 C GLY A 89 -37.794 27.111 63.214 1.00 19.92 C
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ATOM 29 N CYS A 90 -37.526 28.158 62.455 1.00 20.42 N
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ATOM 30 O CYS A 90 -37.153 30.835 61.900 1.00 24.52 O
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ATOM 31 CA PRO A 94 -39.276 34.225 60.766 1.00 38.94 C
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ATOM 32 O GLU A 42 -37.308 30.801 71.120 1.00 40.56 O
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ATOM 33 CB GLU A 42 -38.315 33.192 72.155 1.00 49.41 C
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ATOM 34 OE1 GLU A 42 -41.089 33.766 73.012 1.00 62.63 O
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ATOM 35 CG GLU A 42 -38.756 34.332 73.092 1.00 55.52 C
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ATOM 36 CD GLU A 42 -40.239 34.685 72.964 1.00 60.12 C
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ATOM 37 OE2 GLU A 42 -40.555 35.887 72.818 1.00 63.38 O
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ATOM 38 OE1 GLU A 95 -44.224 36.565 61.821 1.00 62.98 O
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ATOM 39 CD1 ILE A 86 -38.432 19.007 67.581 1.00 9.60 C
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ATOM 40 N GLU A 87 -41.997 19.362 64.463 1.00 10.06 N
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ATOM 41 CB GLU A 88 -37.939 22.426 62.966 1.00 14.70 C
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ATOM 42 O GLY A 89 -36.928 26.541 63.898 1.00 18.61 O
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ATOM 43 CA CYS A 90 -36.179 28.703 62.386 1.00 23.53 C
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ATOM 44 C CYS A 90 -36.254 30.222 62.482 1.00 23.64 C
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ATOM 45 C GLU A 42 -36.454 31.654 71.369 1.00 39.99 C
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ATOM 46 CB PRO A 94 -39.862 35.312 59.881 1.00 38.92 C
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ATOM 47 CA GLU A 42 -36.801 32.932 72.151 1.00 43.21 C
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ATOM 48 O GLU A 41 -36.950 33.965 69.591 1.00 39.55 O
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ATOM 49 CB ILE A 86 -40.307 17.732 66.376 1.00 12.67 C
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ATOM 50 CG GLU A 88 -37.495 21.046 63.382 1.00 13.65 C
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ATOM 51 N LEU A 91 -35.341 30.826 63.242 1.00 22.69 N
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ATOM 52 CD2 LEU A 91 -35.628 32.921 66.523 1.00 26.65 C
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ATOM 53 C GLU A 41 -36.228 34.525 70.410 1.00 39.91 C
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ATOM 54 OD1 ASP A 162 -38.675 39.141 58.341 1.00107.14 O
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ATOM 55 OE1 GLU A 41 -35.647 38.010 67.378 1.00 55.91 O
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ATOM 56 CE1 HIS A 7 -35.825 38.273 60.398 1.00 23.33 C
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ATOM 57 N ASP A 162 -42.022 40.266 57.791 1.00 87.31 N
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ATOM 58 CA ASP A 162 -40.719 40.987 57.854 1.00 90.34 C
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ATOM 59 CG ASP A 162 -38.772 39.458 57.130 1.00104.66 C
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ATOM 60 CA ILE A 86 -40.832 17.292 64.982 1.00 11.58 C
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ATOM 61 CD1 LEU A 125 -36.297 19.835 70.090 1.00 12.74 C
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ATOM 62 CD2 LEU A 125 -36.363 20.366 72.521 1.00 12.16 C
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ATOM 63 CD1 ILE A 44 -35.779 27.071 73.659 1.00 26.58 C
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ATOM 64 CA GLY A 43 -34.720 30.374 70.274 1.00 27.35 C
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ATOM 65 CA LEU A 91 -35.317 32.287 63.380 1.00 23.09 C
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ATOM 66 O LEU A 91 -35.606 34.032 61.728 1.00 24.75 O
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ATOM 67 CA GLU A 41 -35.449 35.766 70.027 1.00 40.58 C
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ATOM 68 CB GLU A 41 -34.726 35.542 68.697 1.00 42.38 C
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ATOM 69 NE2 HIS A 7 -34.953 37.399 60.866 1.00 23.29 N
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ATOM 70 ND1 HIS A 7 -35.945 38.086 59.095 1.00 25.02 N
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ATOM 71 CG HIS A 7 -35.121 37.056 58.704 1.00 23.04 C
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ATOM 72 CB ASP A 162 -39.749 40.584 56.717 1.00 99.23 C
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ATOM 73 OD2 ASP A 162 -38.099 38.890 56.236 1.00107.65 O
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ATOM 74 CG2 ILE A 86 -40.166 16.488 67.305 1.00 9.40 C
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ATOM 75 CD GLU A 88 -36.166 20.637 62.749 1.00 17.66 C
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ATOM 76 CB ILE A 44 -34.347 25.908 71.915 1.00 22.87 C
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ATOM 77 CG1 ILE A 44 -34.943 25.856 73.318 1.00 27.05 C
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ATOM 78 N ILE A 44 -34.028 28.153 70.936 1.00 19.81 N
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ATOM 79 CG LEU A 91 -34.420 32.250 65.874 1.00 21.60 C
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ATOM 80 CB LEU A 91 -34.262 32.719 64.413 1.00 20.40 C
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ATOM 81 O ALA A 40 -36.012 37.534 72.084 1.00 39.29 O
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ATOM 82 CD GLU A 41 -34.637 38.000 68.111 1.00 52.75 C
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ATOM 83 CG GLU A 41 -33.862 36.711 68.246 1.00 47.44 C
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ATOM 84 CG2 ILE A 128 -34.774 18.417 65.752 1.00 12.52 C
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ATOM 85 CA LEU A 125 -34.748 17.215 70.908 1.00 12.37 C
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ATOM 86 CB LEU A 125 -35.545 18.150 71.820 1.00 9.35 C
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ATOM 87 CG2 ILE A 44 -33.658 24.613 71.582 1.00 23.10 C
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ATOM 88 O GLY A 43 -33.557 29.864 72.304 1.00 20.33 O
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ATOM 89 SG CYS A 90 -33.905 29.086 60.658 1.00 14.99 S
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ATOM 90 CD1 LEU A 91 -33.176 32.549 66.703 1.00 21.72 C
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ATOM 91 OE2 GLU A 41 -34.240 39.007 68.742 1.00 56.17 O
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ATOM 92 CB HIS A 7 -35.024 36.603 57.281 1.00 23.52 C
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ATOM 93 ND1 HIS A 132 -33.341 23.770 62.429 1.00 11.70 N
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ATOM 94 CE1 HIS A 132 -33.559 25.072 62.468 1.00 14.95 C
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ATOM 95 NE2 HIS A 132 -32.576 25.637 63.152 1.00 16.79 N
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ATOM 96 CB HIS A 132 -31.676 22.091 63.304 1.00 16.74 C
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ATOM 97 CG HIS A 132 -32.178 23.483 63.110 1.00 13.94 C
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ATOM 98 CD2 HIS A 132 -31.700 24.668 63.561 1.00 14.71 C
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ATOM 99 N GLY A 45 -31.610 27.337 70.139 1.00 22.76 N
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ATOM 100 CG1 VAL A 5 -31.829 35.229 62.630 1.00 13.79 C
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ATOM 101 CB VAL A 5 -31.638 36.603 63.225 1.00 23.87 C
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ATOM 102 CA CYS A 129 -31.320 20.687 67.442 1.00 19.01 C
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ATOM 103 CB CYS A 129 -31.396 21.138 68.902 1.00 20.94 C
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ATOM 104 NH1 ARG A 102 -33.186 20.090 60.945 1.00 11.63 N
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ATOM 105 SG CYS A 129 -30.700 22.751 69.170 1.00 39.12 S
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ATOM 106 O GLY A 45 -30.840 28.974 68.199 1.00 24.05 O
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ATOM 107 CG2 VAL A 5 -31.221 36.511 64.686 1.00 19.08 C
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ATOM 108 O VAL A 5 -31.885 38.399 60.691 1.00 29.23 O
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ATOM 109 CA HIS A 132 -30.323 21.790 62.631 1.00 11.42 C
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ATOM 110 OE2 GLU A 133 -29.945 25.876 66.893 1.00 24.60 O
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ATOM 111 NE2 GLN A 50 -30.911 31.288 62.692 1.00 27.67 N
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ATOM 112 NE2 HIS A 136 -30.458 27.993 60.712 1.00 26.22 N
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ATOM 113 OE1 GLN A 50 -29.350 30.064 63.745 1.00 24.97 O
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ATOM 114 O HIS A 132 -29.212 23.745 61.730 1.00 11.21 O
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ATOM 115 OE1 GLU A 133 -28.854 26.373 65.056 1.00 16.25 O
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ATOM 116 CD2 HIS A 136 -29.441 27.269 61.280 1.00 27.52 C
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ATOM 117 O VAL A 62 -34.710 23.684 77.605 1.00 35.29 O
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ATOM 118 C VAL A 62 -33.504 23.907 77.512 1.00 33.34 C
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ATOM 119 CG1 VAL A 62 -34.015 21.712 75.532 1.00 34.74 C
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CONECT 1 2 3 4 5
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CONECT 1 16 17 18 19
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CONECT 1 20 21 31 38
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CONECT 1 46
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CONECT 2 3 4 5 6
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CONECT 2 17 23
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CONECT 3 4 5 6 17
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CONECT 3 23
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CONECT 4 17 18 20 21
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CONECT 4 38
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CONECT 5 6 7 8 23
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CONECT 6 7 8 23
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CONECT 7 8 9 10 22
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CONECT 7 23
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CONECT 8 9 10 23
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CONECT 9 10 11 12 13
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CONECT 9 25
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CONECT 10 11 12 13 14
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CONECT 10 15
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CONECT 11 12 13 14 15
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CONECT 11 25
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CONECT 12 13 14 15
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CONECT 13 14 15
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CONECT 14 15
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CONECT 16 17 18 19 31
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CONECT 16 46
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CONECT 17 18 19 20 31
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CONECT 17 38 46
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CONECT 18 19 20 21 38
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CONECT 19 31 46
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CONECT 20 21 38
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CONECT 21 38
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CONECT 22 26 27 28 29
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CONECT 22 42
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CONECT 24 25 26 27 39
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CONECT 24 40 41 49 50
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CONECT 24 60
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CONECT 25 26 40 60
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CONECT 26 27 40 41 50
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CONECT 26 75
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CONECT 27 28 29 41 42
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CONECT 27 50
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CONECT 28 29 42 43 44
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CONECT 29 30 42 43 44
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CONECT 29 89
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CONECT 30 43 44 51 65
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CONECT 30 66 89
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CONECT 31 46 66
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CONECT 32 33 45 47 48
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CONECT 32 53 63 64 88
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CONECT 33 34 35 36 37
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CONECT 33 45 47 48 53
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CONECT 34 35 36 37 47
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CONECT 35 36 37 47 53
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CONECT 35 81
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CONECT 36 37 47 53
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CONECT 37 47 81
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CONECT 39 49 60 61 74
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CONECT 39 84
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CONECT 40 49 60 74
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CONECT 41 42 50 75
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CONECT 42 43 94
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CONECT 43 44 51 89
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CONECT 44 51 65 89
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CONECT 45 47 48 53 64
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CONECT 45 88
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CONECT 46 54
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CONECT 47 48 53 64
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CONECT 48 52 53 64 67
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CONECT 48 68
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CONECT 49 60 74
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CONECT 50 75 84
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CONECT 51 65 66 79 80
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CONECT 51 89 90 111
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CONECT 52 65 68 79 80
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CONECT 52 90
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CONECT 53 55 67 68 81
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CONECT 53 83
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CONECT 54 56 57 58 59
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CONECT 54 70 71 72 73
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CONECT 54 92
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CONECT 55 67 68 82 83
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CONECT 55 91
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CONECT 56 69 70 71 92
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CONECT 56 108
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CONECT 57 58 59 72 73
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CONECT 58 59 72 73
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CONECT 59 70 72 73
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CONECT 60 74
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CONECT 61 62 84 85 86
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CONECT 62 85 86 119
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CONECT 63 76 77 78 87
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CONECT 63 88
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CONECT 64 78 88 106
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CONECT 65 66 79 80 90
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CONECT 66 69 80 100 101
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CONECT 67 68 81 82 83
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CONECT 67 91
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CONECT 68 79 81 82 83
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CONECT 68 90 91
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CONECT 69 70 71 92 101
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CONECT 69 108
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CONECT 70 71 73 92 108
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CONECT 71 92 108
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CONECT 72 73
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CONECT 73 92
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CONECT 75 84 93 104
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CONECT 76 77 78 87 88
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CONECT 76 99
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CONECT 77 78 87 88 117
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CONECT 77 118 119
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CONECT 78 87 88 99 106
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CONECT 79 80 90
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CONECT 80 90 100 101 107
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CONECT 80 111
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CONECT 81 82 91
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CONECT 82 83 91
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CONECT 83 91 107
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CONECT 84 102
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CONECT 85 86
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CONECT 87 99 103 105 119
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CONECT 88 99
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CONECT 89 111 112
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CONECT 90 106 107
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CONECT 93 94 95 96 97
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CONECT 93 98 104 109
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CONECT 94 95 96 97 98
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CONECT 95 96 97 98 110
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CONECT 95 112 114 115 116
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CONECT 96 97 98 102 104
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CONECT 96 109 114
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CONECT 97 98 104 109 114
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CONECT 98 109 110 114 115
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CONECT 98 116
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CONECT 99 105 106 110
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CONECT 100 101 107 108 111
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CONECT 101 107 108
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CONECT 102 103 105
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CONECT 103 105
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CONECT 104 109
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CONECT 105 110
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CONECT 106 110 113 115
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CONECT 107 108
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CONECT 109 114
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CONECT 110 115
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CONECT 111 112 113
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CONECT 112 113 114 116
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CONECT 113 115 116
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CONECT 114 115 116
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CONECT 115 116
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CONECT 117 118 119
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CONECT 118 119
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END
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