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add pocketeer output examples and schema

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rdk
2026-02-11 08:38:02 +01:00
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18
distro/test_data/pocketeer.ds Normal file
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# Dataset for rescoring Pocketeer predictions.
# (predictions generated with Pocketeer v0.3.0 on "./clean" structures)
# Note: 'prank rescore' expects 2 columns: prediction, protein
# Providing protein (with or without ligands) that was used to calculate the prediction is required.
# Proteins have to be liganated only if you want to calculate metrics by running 'prank eval-rescore'.
PARAM.PREDICTION_METHOD=pocketeer
HEADER: prediction protein
predictions/pocketeer/1a82a/pockets.json clean/1a82a.pdb
predictions/pocketeer/1aaxa/pockets.json clean/1aaxa.pdb
predictions/pocketeer/1nlu/pockets.json clean/1nlu.pdb
predictions/pocketeer/1t7qa/pockets.json clean/1t7qa.pdb
predictions/pocketeer/2ck3b/pockets.json clean/2ck3b.pdb

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distro/test_data/predictions/pocketeer/1a82a/alphaspheres.pdb Normal file
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REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH A 1 3.649 22.670 11.678 1.00 4.07 C
ATOM 2 C SPH A 1 3.840 22.408 11.658 1.00 4.08 C
ATOM 3 C SPH A 1 5.563 19.096 9.385 1.00 4.33 C
ATOM 4 C SPH A 1 5.232 19.488 9.715 1.00 4.14 C
ATOM 5 C SPH A 1 13.105 18.888 9.510 1.00 3.38 C
ATOM 6 C SPH A 1 14.669 19.061 12.069 1.00 3.07 C
ATOM 7 C SPH A 1 11.164 18.434 9.172 1.00 3.91 C
ATOM 8 C SPH A 1 3.852 20.583 12.543 1.00 4.15 C
ATOM 9 C SPH A 1 2.964 21.742 12.664 1.00 3.79 C
ATOM 10 C SPH A 1 8.324 17.842 6.896 1.00 3.47 C
ATOM 11 C SPH A 1 8.797 17.633 8.498 1.00 4.70 C
ATOM 12 C SPH A 1 8.816 17.649 8.501 1.00 4.69 C
ATOM 13 C SPH A 1 6.166 17.191 7.109 1.00 4.80 C
ATOM 14 C SPH A 1 8.628 17.705 8.597 1.00 4.73 C
ATOM 15 C SPH A 1 7.603 18.519 8.876 1.00 4.62 C
ATOM 16 C SPH A 1 6.650 17.599 8.926 1.00 5.43 C
ATOM 17 C SPH A 1 6.712 18.006 8.966 1.00 5.21 C
ATOM 18 C SPH A 1 6.944 17.058 8.756 1.00 5.54 C
ATOM 19 C SPH A 1 7.022 17.187 8.810 1.00 5.47 C
ATOM 20 C SPH A 1 6.712 18.143 8.893 1.00 5.09 C
ATOM 21 C SPH A 1 6.461 16.985 8.465 1.00 5.56 C
ATOM 22 C SPH A 1 4.261 21.692 11.682 1.00 4.18 C
ATOM 23 C SPH A 1 0.978 24.832 13.076 1.00 3.39 C
ATOM 24 C SPH A 1 1.060 25.258 13.140 1.00 3.19 C
ATOM 25 C SPH A 1 1.130 23.510 12.268 1.00 3.81 C
ATOM 26 C SPH A 1 1.358 23.521 11.619 1.00 3.50 C
ATOM 27 C SPH A 1 2.925 23.058 12.050 1.00 4.00 C
ATOM 28 C SPH A 1 2.928 23.081 12.064 1.00 3.99 C
ATOM 29 C SPH A 1 3.154 23.014 11.893 1.00 4.03 C
ATOM 30 C SPH A 1 3.469 23.052 11.746 1.00 4.03 C
ATOM 31 C SPH A 1 3.569 23.375 11.919 1.00 3.83 C
ATOM 32 C SPH A 1 3.637 23.518 11.927 1.00 3.73 C
ATOM 33 C SPH A 1 3.563 23.315 11.880 1.00 3.86 C
ATOM 34 C SPH A 1 -2.446 25.742 16.183 1.00 3.24 C
ATOM 35 C SPH A 1 -2.456 25.671 16.136 1.00 3.28 C
ATOM 36 C SPH A 1 -2.382 25.460 15.893 1.00 3.37 C
ATOM 37 C SPH A 1 -1.771 24.005 17.322 1.00 3.05 C
ATOM 38 C SPH A 1 -1.775 24.004 17.312 1.00 3.06 C
ATOM 39 C SPH A 1 -1.736 23.869 16.878 1.00 3.20 C
ATOM 40 C SPH A 1 -1.966 24.393 15.994 1.00 3.37 C
ATOM 41 C SPH A 1 -1.232 23.489 16.312 1.00 3.36 C
ATOM 42 C SPH A 1 -1.252 23.546 16.200 1.00 3.37 C
ATOM 43 C SPH A 1 3.786 23.789 11.989 1.00 3.52 C
ATOM 44 C SPH A 1 3.735 23.781 11.952 1.00 3.55 C
ATOM 45 C SPH A 1 3.958 23.050 10.263 1.00 3.14 C
ATOM 46 C SPH A 1 3.928 23.741 10.290 1.00 3.22 C
ATOM 47 C SPH A 1 4.967 19.969 11.615 1.00 4.68 C
ATOM 48 C SPH A 1 5.892 20.191 11.865 1.00 4.18 C
ATOM 49 C SPH A 1 10.176 15.289 7.735 1.00 3.92 C
ATOM 50 C SPH A 1 14.380 18.812 11.561 1.00 3.05 C
ATOM 51 C SPH A 1 14.580 18.880 12.235 1.00 3.11 C
ATOM 52 C SPH A 1 14.577 18.880 12.246 1.00 3.11 C
ATOM 53 C SPH A 1 14.590 18.860 12.253 1.00 3.10 C
ATOM 54 C SPH A 1 13.368 18.600 9.890 1.00 3.37 C
ATOM 55 C SPH A 1 12.678 18.501 9.360 1.00 3.64 C
ATOM 56 C SPH A 1 11.413 18.378 9.186 1.00 3.88 C
ATOM 57 C SPH A 1 13.548 17.749 9.694 1.00 3.16 C
ATOM 58 C SPH A 1 14.076 18.187 10.238 1.00 3.15 C
ATOM 59 C SPH A 1 14.063 18.347 10.289 1.00 3.19 C
ATOM 60 C SPH A 1 11.702 17.562 8.712 1.00 3.94 C
ATOM 61 C SPH A 1 11.346 18.423 9.872 1.00 3.37 C
ATOM 62 C SPH A 1 12.191 18.093 8.857 1.00 3.90 C
ATOM 63 C SPH A 1 -4.821 26.982 16.727 1.00 3.09 C
ATOM 64 C SPH A 1 -4.534 26.679 16.019 1.00 3.16 C
ATOM 65 C SPH A 1 6.339 21.271 12.064 1.00 3.46 C
ATOM 66 C SPH A 1 6.257 20.550 11.986 1.00 3.87 C
ATOM 67 C SPH A 1 -4.708 27.003 16.678 1.00 3.13 C
ATOM 68 C SPH A 1 -4.495 26.923 16.391 1.00 3.18 C
ATOM 69 C SPH A 1 10.659 19.678 9.669 1.00 3.08 C
ATOM 70 C SPH A 1 6.968 20.212 13.403 1.00 3.13 C
ATOM 71 C SPH A 1 4.995 19.636 10.809 1.00 4.53 C
ATOM 72 C SPH A 1 -2.097 24.575 13.964 1.00 4.06 C
ATOM 73 C SPH A 1 -1.744 25.066 13.970 1.00 3.62 C
ATOM 74 C SPH A 1 -2.111 24.043 13.388 1.00 4.20 C
ATOM 75 C SPH A 1 -1.653 23.944 13.554 1.00 4.29 C
ATOM 76 C SPH A 1 -2.029 24.403 13.876 1.00 4.13 C
ATOM 77 C SPH A 1 -0.472 24.183 13.103 1.00 3.92 C
ATOM 78 C SPH A 1 0.217 24.366 12.764 1.00 3.82 C
ATOM 79 C SPH A 1 0.300 24.548 12.879 1.00 3.74 C
ATOM 80 C SPH A 1 0.643 25.583 13.070 1.00 3.19 C
ATOM 81 C SPH A 1 -1.135 22.355 13.361 1.00 4.29 C
ATOM 82 C SPH A 1 -0.830 21.221 13.825 1.00 4.25 C
ATOM 83 C SPH A 1 12.184 18.090 8.813 1.00 3.90 C
ATOM 84 C SPH A 1 10.563 16.991 8.192 1.00 4.25 C
ATOM 85 C SPH A 1 11.632 17.561 8.650 1.00 3.98 C
ATOM 86 C SPH A 1 11.544 18.052 8.795 1.00 4.05 C
ATOM 87 C SPH A 1 11.683 17.630 8.685 1.00 3.98 C
ATOM 88 C SPH A 1 12.132 18.071 8.829 1.00 3.92 C
ATOM 89 C SPH A 1 10.935 16.601 7.840 1.00 3.97 C
ATOM 90 C SPH A 1 11.379 16.582 7.808 1.00 3.76 C
ATOM 91 C SPH A 1 10.300 17.357 8.251 1.00 4.33 C
ATOM 92 C SPH A 1 11.178 18.092 8.717 1.00 4.11 C
ATOM 93 C SPH A 1 10.301 17.716 8.373 1.00 4.33 C
ATOM 94 C SPH A 1 11.116 18.423 9.140 1.00 3.93 C
ATOM 95 C SPH A 1 11.111 18.549 9.197 1.00 3.83 C
ATOM 96 C SPH A 1 -1.789 23.996 17.333 1.00 3.04 C
ATOM 97 C SPH A 1 -3.028 26.044 16.238 1.00 3.06 C
ATOM 98 C SPH A 1 -4.742 26.993 16.722 1.00 3.10 C
ATOM 99 C SPH A 1 3.880 23.983 10.200 1.00 3.19 C
ATOM 100 C SPH A 1 -4.708 27.002 16.682 1.00 3.13 C
ATOM 101 C SPH A 1 6.373 18.090 9.296 1.00 5.19 C
ATOM 102 C SPH A 1 4.280 21.671 11.670 1.00 4.18 C
ATOM 103 C SPH A 1 4.703 20.698 11.607 1.00 4.39 C
ATOM 104 C SPH A 1 4.726 21.508 11.678 1.00 4.03 C
ATOM 105 C SPH A 1 5.113 19.453 10.965 1.00 4.71 C
ATOM 106 C SPH A 1 6.366 18.094 9.301 1.00 5.18 C
ATOM 107 C SPH A 1 9.423 14.753 7.929 1.00 4.30 C
ATOM 108 C SPH A 1 10.087 14.216 7.872 1.00 3.74 C
ATOM 109 C SPH A 1 8.940 15.177 8.354 1.00 4.61 C
ATOM 110 C SPH A 1 -1.450 23.703 13.576 1.00 4.29 C
ATOM 111 C SPH A 1 -2.379 24.859 15.119 1.00 3.68 C
ATOM 112 C SPH A 1 -2.401 24.927 15.128 1.00 3.68 C
ATOM 113 C SPH A 1 4.886 22.030 11.549 1.00 3.66 C
ATOM 114 C SPH A 1 3.910 22.775 11.069 1.00 3.71 C
ATOM 115 C SPH A 1 3.765 22.534 11.549 1.00 4.04 C
ATOM 116 C SPH A 1 4.062 22.113 11.584 1.00 4.11 C
ATOM 117 C SPH A 1 4.031 22.164 11.546 1.00 4.08 C
ATOM 118 C SPH B 2 19.118 15.215 3.543 1.00 4.09 C
ATOM 119 C SPH B 2 18.085 18.879 -0.859 1.00 3.14 C
ATOM 120 C SPH B 2 14.912 18.767 -1.287 1.00 3.10 C
ATOM 121 C SPH B 2 11.853 20.886 -5.426 1.00 4.72 C
ATOM 122 C SPH B 2 12.221 21.344 -6.259 1.00 4.04 C
ATOM 123 C SPH B 2 11.427 20.864 -6.262 1.00 4.63 C
ATOM 124 C SPH B 2 11.568 21.021 -6.517 1.00 4.42 C
ATOM 125 C SPH B 2 11.278 20.771 -6.507 1.00 4.66 C
ATOM 126 C SPH B 2 11.299 20.829 -6.779 1.00 4.55 C
ATOM 127 C SPH B 2 16.739 17.639 2.713 1.00 3.03 C
ATOM 128 C SPH B 2 18.100 16.351 2.898 1.00 3.44 C
ATOM 129 C SPH B 2 17.201 17.322 2.261 1.00 3.41 C
ATOM 130 C SPH B 2 17.467 17.248 2.445 1.00 3.44 C
ATOM 131 C SPH B 2 18.497 14.605 3.457 1.00 3.74 C
ATOM 132 C SPH B 2 18.882 15.196 3.519 1.00 3.96 C
ATOM 133 C SPH B 2 13.672 19.315 -1.001 1.00 3.53 C
ATOM 134 C SPH B 2 15.069 18.715 -0.567 1.00 3.20 C
ATOM 135 C SPH B 2 16.795 17.450 2.038 1.00 3.38 C
ATOM 136 C SPH B 2 16.673 17.528 2.133 1.00 3.30 C
ATOM 137 C SPH B 2 16.115 18.685 0.837 1.00 3.26 C
ATOM 138 C SPH B 2 16.754 17.669 1.656 1.00 3.35 C
ATOM 139 C SPH B 2 12.737 21.973 -6.523 1.00 3.37 C
ATOM 140 C SPH B 2 12.439 21.585 -4.720 1.00 4.32 C
ATOM 141 C SPH B 2 12.479 21.658 -4.705 1.00 4.26 C
ATOM 142 C SPH B 2 12.714 21.651 -4.602 1.00 4.15 C
ATOM 143 C SPH B 2 13.273 22.454 -4.384 1.00 3.56 C
ATOM 144 C SPH B 2 13.118 22.394 -4.450 1.00 3.65 C
ATOM 145 C SPH B 2 12.602 21.362 -4.590 1.00 4.31 C
ATOM 146 C SPH B 2 12.575 20.838 -4.388 1.00 4.47 C
ATOM 147 C SPH B 2 14.536 20.072 -4.334 1.00 3.15 C
ATOM 148 C SPH B 2 14.654 20.015 -4.389 1.00 3.07 C
ATOM 149 C SPH B 2 12.787 20.586 -5.304 1.00 4.09 C
ATOM 150 C SPH B 2 14.733 20.019 -4.338 1.00 3.05 C
ATOM 151 C SPH B 2 14.735 20.018 -4.339 1.00 3.05 C
ATOM 152 C SPH B 2 12.410 19.604 -3.265 1.00 3.98 C
ATOM 153 C SPH B 2 13.244 19.601 -2.140 1.00 3.75 C
ATOM 154 C SPH B 2 12.983 20.442 -3.585 1.00 4.16 C
ATOM 155 C SPH B 2 12.978 20.468 -3.614 1.00 4.18 C
ATOM 156 C SPH B 2 13.522 19.562 -0.764 1.00 3.54 C
ATOM 157 C SPH B 2 12.582 19.708 1.064 1.00 3.05 C
ATOM 158 C SPH B 2 12.619 19.732 1.069 1.00 3.06 C
ATOM 159 C SPH B 2 13.717 20.117 0.410 1.00 3.46 C
ATOM 160 C SPH B 2 13.932 20.503 0.623 1.00 3.23 C
ATOM 161 C SPH B 2 15.909 18.857 0.729 1.00 3.23 C
ATOM 162 C SPH B 2 18.318 18.941 -0.571 1.00 3.28 C
ATOM 163 C SPH B 2 18.293 18.904 0.512 1.00 3.38 C
ATOM 164 C SPH B 2 16.128 18.718 0.739 1.00 3.31 C
ATOM 165 C SPH B 2 13.763 20.216 0.404 1.00 3.46 C
ATOM 166 C SPH B 2 13.766 20.119 0.341 1.00 3.49 C
ATOM 167 C SPH B 2 13.765 20.127 0.362 1.00 3.49 C
ATOM 168 C SPH B 2 18.298 18.940 -0.566 1.00 3.28 C
ATOM 169 C SPH B 2 18.283 18.938 -0.545 1.00 3.27 C
ATOM 170 C SPH B 2 17.913 18.834 -0.416 1.00 3.21 C
ATOM 171 C SPH B 2 17.010 18.556 0.562 1.00 3.37 C
ATOM 172 C SPH B 2 13.766 20.685 0.550 1.00 3.29 C
ATOM 173 C SPH B 2 13.751 20.659 0.531 1.00 3.31 C
ATOM 174 C SPH B 2 13.715 20.884 -0.052 1.00 3.11 C
ATOM 175 C SPH B 2 13.753 20.781 0.155 1.00 3.20 C
ATOM 176 C SPH B 2 15.870 18.690 0.179 1.00 3.28 C
ATOM 177 C SPH B 2 16.349 18.542 0.646 1.00 3.42 C
ATOM 178 C SPH B 2 10.882 22.781 -5.300 1.00 3.43 C
ATOM 179 C SPH B 2 10.822 23.095 -5.196 1.00 3.29 C
ATOM 180 C SPH B 2 10.684 23.003 -5.341 1.00 3.27 C
ATOM 181 C SPH B 2 10.798 23.100 -5.211 1.00 3.28 C
ATOM 182 C SPH B 2 14.252 20.240 -3.733 1.00 3.36 C
ATOM 183 C SPH B 2 13.395 20.461 -3.789 1.00 3.94 C
ATOM 184 C SPH B 2 13.467 19.386 -1.835 1.00 3.63 C
ATOM 185 C SPH B 2 12.431 17.933 -3.201 1.00 3.20 C
ATOM 186 C SPH B 2 9.793 22.788 -6.466 1.00 3.08 C
ATOM 187 C SPH B 2 9.924 22.679 -6.471 1.00 3.17 C
ATOM 188 C SPH B 2 13.047 20.597 -3.800 1.00 4.19 C
ATOM 189 C SPH B 2 16.708 17.677 1.536 1.00 3.31 C
ATOM 190 C SPH B 2 16.767 18.344 0.766 1.00 3.37 C
ATOM 191 C SPH B 2 16.707 17.808 1.457 1.00 3.34 C
ATOM 192 C SPH B 2 16.384 18.487 0.688 1.00 3.41 C
ATOM 193 C SPH B 2 10.901 23.050 -5.125 1.00 3.31 C
ATOM 194 C SPH B 2 10.824 23.096 -5.192 1.00 3.29 C
ATOM 195 C SPH B 2 11.573 23.152 -3.924 1.00 3.34 C
ATOM 196 C SPH B 2 13.528 20.262 -5.468 1.00 3.48 C
ATOM 197 C SPH B 2 13.038 19.650 -6.227 1.00 3.34 C
ATOM 198 C SPH B 2 11.653 22.185 -3.187 1.00 3.06 C
ATOM 199 C SPH B 2 9.047 18.591 -4.055 1.00 4.27 C
ATOM 200 C SPH B 2 11.590 23.043 -3.975 1.00 3.39 C
ATOM 201 C SPH B 2 10.512 18.939 -4.832 1.00 4.71 C
ATOM 202 C SPH B 2 11.479 19.591 -4.042 1.00 4.34 C
ATOM 203 C SPH B 2 11.860 20.894 -5.407 1.00 4.72 C
ATOM 204 C SPH B 2 11.428 21.998 -5.075 1.00 3.95 C
ATOM 205 C SPH B 2 11.523 23.110 -3.984 1.00 3.36 C
ATOM 206 C SPH B 2 11.248 23.321 -3.960 1.00 3.17 C
ATOM 207 C SPH B 2 11.361 23.040 -4.238 1.00 3.36 C
ATOM 208 C SPH B 2 12.194 21.645 -4.677 1.00 4.30 C
ATOM 209 C SPH B 2 11.461 22.289 -4.871 1.00 3.80 C
ATOM 210 C SPH B 2 12.357 21.084 -4.645 1.00 4.55 C
ATOM 211 C SPH B 2 12.287 21.401 -4.752 1.00 4.47 C
ATOM 212 C SPH B 2 11.859 20.873 -5.408 1.00 4.72 C
ATOM 213 C SPH B 2 11.818 20.714 -5.399 1.00 4.75 C
ATOM 214 C SPH B 2 11.930 20.785 -5.299 1.00 4.73 C
ATOM 215 C SPH B 2 12.287 20.885 -4.752 1.00 4.62 C
ATOM 216 C SPH B 2 12.391 20.884 -4.536 1.00 4.58 C
ATOM 217 C SPH B 2 12.387 20.851 -4.483 1.00 4.56 C
ATOM 218 C SPH C 3 -4.375 22.303 11.629 1.00 4.15 C
ATOM 219 C SPH C 3 -4.063 21.872 11.911 1.00 4.26 C
ATOM 220 C SPH C 3 -3.876 21.794 12.069 1.00 4.28 C
ATOM 221 C SPH C 3 -5.529 25.016 9.498 1.00 4.49 C
ATOM 222 C SPH C 3 -6.025 27.195 9.145 1.00 4.11 C
ATOM 223 C SPH C 3 -4.088 21.825 11.823 1.00 4.25 C
ATOM 224 C SPH C 3 -5.814 22.951 12.107 1.00 3.14 C
ATOM 225 C SPH C 3 -6.027 23.068 11.284 1.00 3.33 C
ATOM 226 C SPH C 3 -5.127 23.068 11.309 1.00 3.95 C
ATOM 227 C SPH C 3 -6.165 23.106 11.187 1.00 3.28 C
ATOM 228 C SPH C 3 -6.102 23.163 11.045 1.00 3.38 C
ATOM 229 C SPH C 3 -4.942 23.149 11.113 1.00 4.16 C
ATOM 230 C SPH C 3 -5.358 23.468 10.309 1.00 4.24 C
ATOM 231 C SPH C 3 -5.379 25.327 9.809 1.00 4.47 C
ATOM 232 C SPH C 3 -5.337 25.486 9.842 1.00 4.50 C
ATOM 233 C SPH C 3 -5.333 25.506 9.848 1.00 4.50 C
ATOM 234 C SPH C 3 -4.757 26.632 13.758 1.00 3.13 C
ATOM 235 C SPH C 3 -4.393 21.789 12.331 1.00 3.86 C
ATOM 236 C SPH C 3 -4.368 21.701 12.594 1.00 3.75 C
ATOM 237 C SPH C 3 -4.514 25.225 11.342 1.00 4.15 C
ATOM 238 C SPH C 3 -4.730 26.040 11.901 1.00 3.92 C
ATOM 239 C SPH C 3 -4.385 27.270 12.270 1.00 3.30 C
ATOM 240 C SPH C 3 -6.072 27.202 9.328 1.00 3.99 C
ATOM 241 C SPH C 3 -5.973 27.095 9.186 1.00 4.15 C
ATOM 242 C SPH C 3 -5.735 26.427 8.510 1.00 4.79 C
ATOM 243 C SPH C 3 -5.615 25.697 9.131 1.00 4.59 C
ATOM 244 C SPH C 3 -6.070 25.945 8.309 1.00 4.76 C
ATOM 245 C SPH C 3 -4.510 27.067 12.277 1.00 3.45 C
ATOM 246 C SPH C 3 -5.533 24.996 9.498 1.00 4.48 C
ATOM 247 C SPH C 3 -4.503 26.310 12.493 1.00 3.71 C
ATOM 248 C SPH C 3 -5.206 26.344 10.807 1.00 4.11 C
ATOM 249 C SPH C 3 -5.183 26.256 10.856 1.00 4.13 C
ATOM 250 C SPH C 3 -4.882 26.528 11.327 1.00 3.88 C
ATOM 251 C SPH C 3 -4.921 26.149 11.313 1.00 4.05 C
ATOM 252 C SPH C 3 -5.511 26.626 9.598 1.00 4.28 C
ATOM 253 C SPH C 3 -4.577 25.299 11.214 1.00 4.17 C
ATOM 254 C SPH C 3 -5.309 25.535 9.879 1.00 4.50 C
ATOM 255 C SPH C 3 -5.310 25.536 9.877 1.00 4.50 C
ATOM 256 C SPH C 3 -5.616 26.151 8.852 1.00 4.67 C
ATOM 257 C SPH C 3 -5.721 26.420 8.534 1.00 4.78 C
END

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distro/test_data/predictions/pocketeer/1a82a/json/pocket_1.json Normal file
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distro/test_data/predictions/pocketeer/1a82a/json/pocket_2.json Normal file
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distro/test_data/predictions/pocketeer/1a82a/json/pocket_3.json Normal file
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{
"pocket_id": 2,
"spheres": [
{
"sphere_id": 3450,
"center": [
-4.37544584274292,
22.30251693725586,
11.62919807434082
],
"radius": 4.151217460632324,
"mean_sasa": 15.510276794433594,
"atom_indices": [
296,
87,
584,
585
]
},
{
"sphere_id": 3451,
"center": [
-4.063104152679443,
21.872482299804688,
11.911349296569824
],
"radius": 4.261783123016357,
"mean_sasa": 15.680303573608398,
"atom_indices": [
296,
87,
584,
586
]
},
{
"sphere_id": 3452,
"center": [
-3.876415967941284,
21.79369354248047,
12.069454193115234
],
"radius": 4.277048110961914,
"mean_sasa": 19.347122192382812,
"atom_indices": [
296,
294,
87,
586
]
},
{
"sphere_id": 3506,
"center": [
-5.52947998046875,
25.015544891357422,
9.497713088989258
],
"radius": 4.486401081085205,
"mean_sasa": 19.45777130126953,
"atom_indices": [
596,
87,
88,
86
]
},
{
"sphere_id": 5371,
"center": [
-6.025175094604492,
27.195194244384766,
9.144779205322266
],
"radius": 4.106553554534912,
"mean_sasa": 8.757357597351074,
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}

4417
distro/test_data/predictions/pocketeer/1a82a/pockets.json Normal file
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30
distro/test_data/predictions/pocketeer/1a82a/summary.txt Normal file
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Pocketeer Pocket Detection Summary
============================================================
Input: 1a82a.pdb
Found 3 pocket(s)
Pocket 1:
Score: 8.83
Volume: 2244.9 A³
Spheres: 117
Residues: 28
THRA11, GLUA12, VALA13, GLYA14, LYSA15, THRA16, VALA17, LYSA37, VALA39, ALAA40 ... (18 more)
Centroid: (5.1, 21.1, 11.6)
Pocket 2:
Score: 7.00
Volume: 1499.8 A³
Spheres: 100
Residues: 14
VALA147, LYSA148, LEUA149, ASPA176, VALA177, THRA178, PROA179, PROA180, GLYA181, LYSA182 ... (4 more)
Centroid: (13.7, 20.2, -2.5)
Pocket 3:
Score: 4.65
Volume: 922.8 A³
Spheres: 40
Residues: 9
THRA11, SERA41, PROA79, THRA80, SERA81, PROA82, ALAA117, GLYA118, THRA122
Centroid: (-5.2, 25.0, 10.7)

423
distro/test_data/predictions/pocketeer/1aaxa/alphaspheres.pdb Normal file
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REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH D 4 35.222 29.599 22.558 1.00 3.51 C
ATOM 2 C SPH D 4 33.141 34.767 21.206 1.00 3.16 C
ATOM 3 C SPH D 4 41.290 30.198 26.027 1.00 4.42 C
ATOM 4 C SPH D 4 40.482 29.320 24.293 1.00 3.93 C
ATOM 5 C SPH D 4 35.199 29.778 22.479 1.00 3.52 C
ATOM 6 C SPH D 4 41.425 29.166 25.723 1.00 3.54 C
ATOM 7 C SPH D 4 41.290 30.186 26.015 1.00 4.41 C
ATOM 8 C SPH D 4 41.033 30.034 25.771 1.00 4.35 C
ATOM 9 C SPH D 4 40.945 29.944 25.554 1.00 4.26 C
ATOM 10 C SPH D 4 41.241 30.161 25.970 1.00 4.40 C
ATOM 11 C SPH D 4 34.097 32.875 21.020 1.00 3.12 C
ATOM 12 C SPH D 4 34.219 34.689 21.795 1.00 3.74 C
ATOM 13 C SPH D 4 33.519 34.443 21.215 1.00 3.18 C
ATOM 14 C SPH D 4 34.016 31.372 21.068 1.00 3.19 C
ATOM 15 C SPH D 4 33.981 31.770 20.865 1.00 3.12 C
ATOM 16 C SPH D 4 38.060 32.240 22.518 1.00 3.78 C
ATOM 17 C SPH D 4 38.215 32.288 22.297 1.00 3.63 C
ATOM 18 C SPH D 4 41.386 30.209 26.051 1.00 4.40 C
ATOM 19 C SPH D 4 39.126 27.725 24.053 1.00 3.12 C
ATOM 20 C SPH D 4 40.452 29.834 22.495 1.00 3.18 C
ATOM 21 C SPH D 4 38.367 27.596 23.270 1.00 3.03 C
ATOM 22 C SPH D 4 42.714 30.950 25.948 1.00 3.80 C
ATOM 23 C SPH D 4 41.352 30.247 26.084 1.00 4.44 C
ATOM 24 C SPH D 4 42.118 30.916 26.156 1.00 4.15 C
ATOM 25 C SPH D 4 41.091 30.678 26.703 1.00 4.79 C
ATOM 26 C SPH D 4 41.293 30.313 26.193 1.00 4.50 C
ATOM 27 C SPH D 4 41.412 30.177 26.874 1.00 4.27 C
ATOM 28 C SPH D 4 41.376 30.238 26.918 1.00 4.33 C
ATOM 29 C SPH D 4 41.263 30.419 26.928 1.00 4.51 C
ATOM 30 C SPH D 4 34.384 32.391 21.104 1.00 3.33 C
ATOM 31 C SPH D 4 34.251 32.746 21.077 1.00 3.22 C
ATOM 32 C SPH D 4 34.912 32.527 21.691 1.00 3.70 C
ATOM 33 C SPH D 4 34.457 33.744 21.600 1.00 3.51 C
ATOM 34 C SPH D 4 35.659 31.533 23.864 1.00 4.79 C
ATOM 35 C SPH D 4 38.775 30.149 25.298 1.00 4.90 C
ATOM 36 C SPH D 4 38.448 30.961 26.893 1.00 5.86 C
ATOM 37 C SPH D 4 35.242 29.534 22.528 1.00 3.46 C
ATOM 38 C SPH D 4 34.998 29.358 22.486 1.00 3.25 C
ATOM 39 C SPH D 4 35.133 29.470 22.541 1.00 3.40 C
ATOM 40 C SPH D 4 36.208 32.319 24.480 1.00 5.45 C
ATOM 41 C SPH D 4 36.177 33.303 25.175 1.00 5.81 C
ATOM 42 C SPH D 4 40.587 29.481 22.456 1.00 3.18 C
ATOM 43 C SPH D 4 39.848 29.533 24.346 1.00 4.20 C
ATOM 44 C SPH D 4 40.251 29.461 24.324 1.00 4.07 C
ATOM 45 C SPH D 4 40.260 29.565 23.436 1.00 3.65 C
ATOM 46 C SPH D 4 39.045 28.674 24.219 1.00 3.77 C
ATOM 47 C SPH D 4 35.173 30.446 21.840 1.00 3.47 C
ATOM 48 C SPH D 4 36.681 31.860 21.547 1.00 3.33 C
ATOM 49 C SPH D 4 35.589 31.917 22.757 1.00 4.40 C
ATOM 50 C SPH D 4 35.244 31.325 22.576 1.00 4.16 C
ATOM 51 C SPH D 4 34.723 31.182 22.002 1.00 3.70 C
ATOM 52 C SPH D 4 35.130 30.825 22.236 1.00 3.83 C
ATOM 53 C SPH D 4 36.757 32.062 25.553 1.00 5.98 C
ATOM 54 C SPH D 4 37.962 30.799 25.647 1.00 5.37 C
ATOM 55 C SPH D 4 35.747 31.240 24.146 1.00 4.80 C
ATOM 56 C SPH F 6 44.653 16.276 5.588 1.00 3.27 C
ATOM 57 C SPH F 6 44.582 16.446 5.731 1.00 3.13 C
ATOM 58 C SPH F 6 46.689 13.867 4.017 1.00 3.70 C
ATOM 59 C SPH F 6 44.820 12.953 1.225 1.00 4.07 C
ATOM 60 C SPH F 6 46.682 14.298 4.328 1.00 3.81 C
ATOM 61 C SPH F 6 47.156 15.019 4.348 1.00 3.79 C
ATOM 62 C SPH F 6 45.245 14.567 6.391 1.00 3.10 C
ATOM 63 C SPH F 6 46.521 14.861 4.274 1.00 3.99 C
ATOM 64 C SPH F 6 46.677 14.428 4.267 1.00 3.88 C
ATOM 65 C SPH F 6 45.521 15.460 5.489 1.00 3.69 C
ATOM 66 C SPH F 6 47.017 15.192 4.343 1.00 3.87 C
ATOM 67 C SPH F 6 44.887 12.418 1.058 1.00 4.23 C
ATOM 68 C SPH F 6 44.828 15.723 3.165 1.00 4.00 C
ATOM 69 C SPH F 6 44.409 15.365 2.491 1.00 3.97 C
ATOM 70 C SPH F 6 44.310 16.255 1.978 1.00 3.90 C
ATOM 71 C SPH F 6 44.712 13.368 1.406 1.00 3.94 C
ATOM 72 C SPH F 6 44.450 14.441 1.889 1.00 3.84 C
ATOM 73 C SPH F 6 44.338 14.444 1.965 1.00 3.75 C
ATOM 74 C SPH F 6 44.815 12.940 1.188 1.00 4.08 C
ATOM 75 C SPH F 6 44.864 12.409 0.923 1.00 4.25 C
ATOM 76 C SPH F 6 44.879 12.367 0.918 1.00 4.25 C
ATOM 77 C SPH F 6 45.003 9.983 -0.457 1.00 4.45 C
ATOM 78 C SPH F 6 44.859 10.122 -0.218 1.00 4.25 C
ATOM 79 C SPH F 6 45.262 11.500 0.445 1.00 4.46 C
ATOM 80 C SPH F 6 44.865 12.404 0.917 1.00 4.25 C
ATOM 81 C SPH F 6 44.864 12.406 0.913 1.00 4.25 C
ATOM 82 C SPH F 6 48.662 16.091 3.790 1.00 3.33 C
ATOM 83 C SPH F 6 46.660 16.566 4.189 1.00 3.93 C
ATOM 84 C SPH F 6 46.875 17.790 4.188 1.00 3.08 C
ATOM 85 C SPH F 6 46.926 16.957 3.364 1.00 3.25 C
ATOM 86 C SPH F 6 43.000 18.187 1.551 1.00 3.44 C
ATOM 87 C SPH F 6 49.631 16.421 4.172 1.00 3.16 C
ATOM 88 C SPH F 6 49.044 16.338 4.558 1.00 3.40 C
ATOM 89 C SPH F 6 48.172 15.631 4.241 1.00 3.58 C
ATOM 90 C SPH F 6 48.317 15.966 4.207 1.00 3.66 C
ATOM 91 C SPH F 6 48.625 16.008 3.999 1.00 3.48 C
ATOM 92 C SPH F 6 45.262 16.678 5.921 1.00 3.19 C
ATOM 93 C SPH F 6 46.612 16.546 4.187 1.00 3.94 C
ATOM 94 C SPH F 6 46.192 11.694 2.273 1.00 3.88 C
ATOM 95 C SPH F 6 45.812 16.050 5.390 1.00 3.85 C
ATOM 96 C SPH F 6 45.022 15.788 3.406 1.00 4.02 C
ATOM 97 C SPH F 6 45.722 15.769 5.016 1.00 4.03 C
ATOM 98 C SPH F 6 46.625 12.917 3.489 1.00 3.58 C
ATOM 99 C SPH F 6 46.483 16.058 4.506 1.00 4.19 C
ATOM 100 C SPH F 6 46.421 15.991 4.509 1.00 4.21 C
ATOM 101 C SPH F 6 45.652 15.826 5.203 1.00 3.96 C
ATOM 102 C SPH F 6 46.102 15.726 4.454 1.00 4.26 C
ATOM 103 C SPH F 6 46.408 16.039 4.611 1.00 4.15 C
ATOM 104 C SPH F 6 46.124 11.766 2.313 1.00 3.89 C
ATOM 105 C SPH F 6 46.903 12.792 3.468 1.00 3.48 C
ATOM 106 C SPH F 6 46.825 12.913 3.550 1.00 3.52 C
ATOM 107 C SPH F 6 49.566 16.351 4.025 1.00 3.15 C
ATOM 108 C SPH F 6 48.732 16.036 3.968 1.00 3.43 C
ATOM 109 C SPH F 6 48.654 16.070 3.827 1.00 3.36 C
ATOM 110 C SPH F 6 43.273 14.968 2.850 1.00 3.14 C
ATOM 111 C SPH F 6 48.651 16.076 3.813 1.00 3.35 C
ATOM 112 C SPH F 6 48.652 16.080 3.806 1.00 3.35 C
ATOM 113 C SPH F 6 44.900 15.814 3.270 1.00 4.02 C
ATOM 114 C SPH F 6 42.335 18.503 1.882 1.00 3.05 C
ATOM 115 C SPH F 6 43.085 18.248 1.880 1.00 3.31 C
ATOM 116 C SPH F 6 42.995 18.172 1.572 1.00 3.45 C
ATOM 117 C SPH F 6 43.239 17.575 1.319 1.00 3.60 C
ATOM 118 C SPH F 6 42.981 17.601 1.333 1.00 3.45 C
ATOM 119 C SPH F 6 43.016 18.115 1.542 1.00 3.46 C
ATOM 120 C SPH F 6 43.764 15.074 2.733 1.00 3.48 C
ATOM 121 C SPH F 6 44.710 16.169 2.776 1.00 3.91 C
ATOM 122 C SPH F 6 44.843 11.823 1.295 1.00 4.04 C
ATOM 123 C SPH F 6 45.082 11.948 1.083 1.00 4.31 C
ATOM 124 C SPH F 6 44.979 12.165 1.055 1.00 4.27 C
ATOM 125 C SPH F 6 45.137 14.524 6.449 1.00 3.04 C
ATOM 126 C SPH F 6 46.059 16.295 5.917 1.00 3.54 C
ATOM 127 C SPH F 6 46.418 16.313 5.531 1.00 3.62 C
ATOM 128 C SPH F 6 47.923 17.507 5.263 1.00 3.30 C
ATOM 129 C SPH F 6 47.510 16.874 4.968 1.00 3.64 C
ATOM 130 C SPH F 6 48.379 17.625 5.373 1.00 3.18 C
ATOM 131 C SPH F 6 48.443 17.077 5.180 1.00 3.33 C
ATOM 132 C SPH F 6 43.389 17.454 1.111 1.00 3.61 C
ATOM 133 C SPH F 6 43.509 17.125 0.508 1.00 3.51 C
ATOM 134 C SPH F 6 44.258 16.450 1.320 1.00 3.81 C
ATOM 135 C SPH F 6 43.584 14.930 2.762 1.00 3.34 C
ATOM 136 C SPH F 6 43.200 18.723 1.104 1.00 3.13 C
ATOM 137 C SPH F 6 43.357 18.294 0.958 1.00 3.21 C
ATOM 138 C SPH F 6 46.897 16.320 4.463 1.00 4.07 C
ATOM 139 C SPH F 6 48.306 15.967 4.208 1.00 3.66 C
ATOM 140 C SPH A 1 42.959 13.455 27.066 1.00 3.84 C
ATOM 141 C SPH A 1 41.167 10.176 27.751 1.00 3.85 C
ATOM 142 C SPH A 1 40.353 10.506 27.679 1.00 3.32 C
ATOM 143 C SPH A 1 43.085 16.170 24.533 1.00 3.02 C
ATOM 144 C SPH A 1 41.823 10.453 27.640 1.00 3.98 C
ATOM 145 C SPH A 1 42.091 11.194 26.343 1.00 3.16 C
ATOM 146 C SPH A 1 42.573 11.891 27.160 1.00 3.81 C
ATOM 147 C SPH A 1 44.259 13.835 26.878 1.00 3.52 C
ATOM 148 C SPH A 1 43.621 13.562 27.279 1.00 3.89 C
ATOM 149 C SPH A 1 44.600 15.582 24.978 1.00 3.22 C
ATOM 150 C SPH A 1 44.390 15.615 24.980 1.00 3.24 C
ATOM 151 C SPH A 1 42.990 14.311 26.604 1.00 3.69 C
ATOM 152 C SPH A 1 43.808 13.468 27.554 1.00 3.89 C
ATOM 153 C SPH A 1 43.279 13.062 27.505 1.00 3.97 C
ATOM 154 C SPH A 1 43.105 11.190 28.333 1.00 4.25 C
ATOM 155 C SPH A 1 42.721 12.071 27.158 1.00 3.86 C
ATOM 156 C SPH A 1 42.849 12.517 27.107 1.00 3.85 C
ATOM 157 C SPH A 1 43.213 13.166 27.332 1.00 3.97 C
ATOM 158 C SPH A 1 42.806 12.122 26.789 1.00 3.62 C
ATOM 159 C SPH A 1 48.548 14.893 29.486 1.00 3.31 C
ATOM 160 C SPH A 1 45.472 13.776 29.188 1.00 3.25 C
ATOM 161 C SPH A 1 46.120 14.148 28.324 1.00 3.25 C
ATOM 162 C SPH A 1 46.354 14.122 28.279 1.00 3.12 C
ATOM 163 C SPH A 1 41.734 10.078 27.876 1.00 4.17 C
ATOM 164 C SPH A 1 42.859 14.945 25.960 1.00 3.58 C
ATOM 165 C SPH A 1 43.093 15.233 25.615 1.00 3.47 C
ATOM 166 C SPH A 1 42.989 10.858 28.602 1.00 4.32 C
ATOM 167 C SPH A 1 43.093 11.139 28.366 1.00 4.26 C
ATOM 168 C SPH A 1 43.672 10.292 29.321 1.00 4.46 C
ATOM 169 C SPH A 1 43.617 10.236 29.358 1.00 4.48 C
ATOM 170 C SPH A 1 43.778 10.880 28.796 1.00 4.25 C
ATOM 171 C SPH A 1 43.128 11.153 28.362 1.00 4.26 C
ATOM 172 C SPH A 1 45.192 13.726 28.545 1.00 3.53 C
ATOM 173 C SPH A 1 46.338 14.094 28.264 1.00 3.11 C
ATOM 174 C SPH A 1 45.973 14.061 28.290 1.00 3.28 C
ATOM 175 C SPH A 1 44.686 13.545 27.674 1.00 3.63 C
ATOM 176 C SPH A 1 45.026 13.576 28.327 1.00 3.63 C
ATOM 177 C SPH A 1 44.488 12.585 28.299 1.00 3.71 C
ATOM 178 C SPH A 1 44.531 13.414 27.916 1.00 3.78 C
ATOM 179 C SPH A 1 43.918 14.006 28.060 1.00 3.36 C
ATOM 180 C SPH A 1 43.957 14.033 28.104 1.00 3.32 C
ATOM 181 C SPH A 1 42.989 15.243 25.702 1.00 3.47 C
ATOM 182 C SPH A 1 42.778 15.342 25.784 1.00 3.42 C
ATOM 183 C SPH A 1 42.797 15.072 25.953 1.00 3.55 C
ATOM 184 C SPH A 1 42.677 15.238 25.926 1.00 3.47 C
ATOM 185 C SPH A 1 42.668 15.033 26.455 1.00 3.43 C
ATOM 186 C SPH A 1 42.370 15.416 26.464 1.00 3.26 C
ATOM 187 C SPH A 1 45.902 14.274 29.145 1.00 3.32 C
ATOM 188 C SPH A 1 44.948 15.799 25.044 1.00 3.03 C
ATOM 189 C SPH A 1 43.622 15.723 24.621 1.00 3.26 C
ATOM 190 C SPH A 1 43.539 15.706 24.646 1.00 3.27 C
ATOM 191 C SPH A 1 45.789 14.033 29.424 1.00 3.20 C
ATOM 192 C SPH A 1 46.807 14.819 29.386 1.00 3.36 C
ATOM 193 C SPH A 1 47.332 15.029 29.716 1.00 3.45 C
ATOM 194 C SPH A 1 47.028 15.272 29.543 1.00 3.28 C
ATOM 195 C SPH A 1 49.022 15.104 30.625 1.00 3.84 C
ATOM 196 C SPH A 1 49.458 14.709 30.651 1.00 3.66 C
ATOM 197 C SPH A 1 49.628 14.387 31.701 1.00 3.98 C
ATOM 198 C SPH A 1 50.882 14.427 31.222 1.00 3.23 C
ATOM 199 C SPH A 1 42.644 14.554 25.781 1.00 3.32 C
ATOM 200 C SPH A 1 42.829 13.158 26.996 1.00 3.77 C
ATOM 201 C SPH A 1 42.036 12.685 26.932 1.00 3.24 C
ATOM 202 C SPH A 1 42.055 12.686 26.931 1.00 3.26 C
ATOM 203 C SPH B 2 24.716 10.545 20.793 1.00 3.81 C
ATOM 204 C SPH B 2 25.232 10.734 20.950 1.00 3.73 C
ATOM 205 C SPH B 2 25.448 10.815 20.816 1.00 3.58 C
ATOM 206 C SPH B 2 22.873 6.844 17.074 1.00 3.79 C
ATOM 207 C SPH B 2 22.782 6.741 17.320 1.00 3.94 C
ATOM 208 C SPH B 2 23.193 7.381 17.457 1.00 3.52 C
ATOM 209 C SPH B 2 22.964 7.037 17.482 1.00 3.77 C
ATOM 210 C SPH B 2 26.020 10.059 21.347 1.00 3.40 C
ATOM 211 C SPH B 2 26.326 10.170 21.425 1.00 3.23 C
ATOM 212 C SPH B 2 26.127 10.133 21.316 1.00 3.38 C
ATOM 213 C SPH B 2 26.110 10.179 21.293 1.00 3.38 C
ATOM 214 C SPH B 2 24.466 9.975 21.322 1.00 4.11 C
ATOM 215 C SPH B 2 25.211 10.972 21.203 1.00 3.53 C
ATOM 216 C SPH B 2 25.182 10.686 21.011 1.00 3.77 C
ATOM 217 C SPH B 2 24.000 9.629 21.746 1.00 4.26 C
ATOM 218 C SPH B 2 24.639 10.373 21.138 1.00 4.01 C
ATOM 219 C SPH B 2 24.009 10.385 21.797 1.00 3.94 C
ATOM 220 C SPH B 2 23.990 10.106 21.707 1.00 4.10 C
ATOM 221 C SPH B 2 24.041 10.580 21.686 1.00 3.93 C
ATOM 222 C SPH B 2 24.040 10.498 21.627 1.00 3.99 C
ATOM 223 C SPH B 2 24.609 10.699 20.683 1.00 3.65 C
ATOM 224 C SPH B 2 22.204 4.472 16.156 1.00 3.28 C
ATOM 225 C SPH B 2 22.659 7.085 20.394 1.00 4.49 C
ATOM 226 C SPH B 2 21.833 6.235 18.454 1.00 4.75 C
ATOM 227 C SPH B 2 22.019 6.428 18.259 1.00 4.56 C
ATOM 228 C SPH B 2 21.856 6.178 18.377 1.00 4.73 C
ATOM 229 C SPH B 2 22.228 6.174 17.734 1.00 4.40 C
ATOM 230 C SPH B 2 22.493 6.523 17.505 1.00 4.17 C
ATOM 231 C SPH B 2 23.699 8.162 19.951 1.00 3.75 C
ATOM 232 C SPH B 2 22.153 6.819 22.773 1.00 5.35 C
ATOM 233 C SPH B 2 22.077 7.101 21.671 1.00 5.12 C
ATOM 234 C SPH B 2 23.168 8.651 21.906 1.00 4.47 C
ATOM 235 C SPH B 2 22.315 7.483 22.243 1.00 5.05 C
ATOM 236 C SPH B 2 22.330 7.629 22.005 1.00 5.00 C
ATOM 237 C SPH B 2 26.132 10.562 20.903 1.00 3.24 C
ATOM 238 C SPH B 2 23.935 8.675 18.400 1.00 3.12 C
ATOM 239 C SPH B 2 23.710 8.175 19.379 1.00 3.54 C
ATOM 240 C SPH B 2 23.328 7.910 18.033 1.00 3.43 C
ATOM 241 C SPH B 2 22.999 7.442 18.114 1.00 3.74 C
ATOM 242 C SPH B 2 21.613 5.235 16.453 1.00 4.12 C
ATOM 243 C SPH B 2 21.659 5.285 16.498 1.00 4.11 C
ATOM 244 C SPH B 2 21.610 5.200 16.079 1.00 4.01 C
ATOM 245 C SPH B 2 21.651 5.235 16.017 1.00 3.97 C
ATOM 246 C SPH B 2 23.362 7.731 17.611 1.00 3.36 C
ATOM 247 C SPH B 2 22.748 6.819 16.789 1.00 3.72 C
ATOM 248 C SPH B 2 21.464 8.077 23.252 1.00 4.13 C
ATOM 249 C SPH H 8 52.177 5.661 23.045 1.00 3.08 C
ATOM 250 C SPH H 8 51.990 5.684 22.802 1.00 3.04 C
ATOM 251 C SPH H 8 52.033 5.585 23.022 1.00 3.06 C
ATOM 252 C SPH H 8 57.766 5.584 22.757 1.00 4.10 C
ATOM 253 C SPH H 8 53.246 6.614 23.580 1.00 3.28 C
ATOM 254 C SPH H 8 56.162 8.550 21.987 1.00 3.26 C
ATOM 255 C SPH H 8 55.959 9.213 22.704 1.00 3.33 C
ATOM 256 C SPH H 8 56.280 8.366 23.060 1.00 3.79 C
ATOM 257 C SPH H 8 56.476 7.774 22.724 1.00 3.93 C
ATOM 258 C SPH H 8 57.142 7.368 22.512 1.00 3.91 C
ATOM 259 C SPH H 8 56.675 7.627 22.646 1.00 3.92 C
ATOM 260 C SPH H 8 56.446 7.821 22.455 1.00 3.80 C
ATOM 261 C SPH H 8 56.460 7.792 22.534 1.00 3.84 C
ATOM 262 C SPH H 8 58.503 6.891 22.287 1.00 4.09 C
ATOM 263 C SPH H 8 58.713 6.919 22.311 1.00 4.09 C
ATOM 264 C SPH H 8 54.126 5.025 24.342 1.00 3.59 C
ATOM 265 C SPH H 8 58.684 6.874 22.302 1.00 4.10 C
ATOM 266 C SPH H 8 58.918 5.108 22.544 1.00 4.59 C
ATOM 267 C SPH H 8 54.657 9.615 24.086 1.00 3.41 C
ATOM 268 C SPH H 8 55.271 3.017 24.809 1.00 4.03 C
ATOM 269 C SPH H 8 55.661 3.525 25.110 1.00 4.38 C
ATOM 270 C SPH H 8 54.860 9.658 24.554 1.00 3.23 C
ATOM 271 C SPH H 8 54.949 3.846 24.999 1.00 4.08 C
ATOM 272 C SPH H 8 54.944 3.847 24.998 1.00 4.08 C
ATOM 273 C SPH H 8 55.211 3.791 25.062 1.00 4.20 C
ATOM 274 C SPH H 8 53.906 9.240 24.272 1.00 3.23 C
ATOM 275 C SPH H 8 54.715 9.411 24.198 1.00 3.50 C
ATOM 276 C SPH H 8 55.392 9.993 22.741 1.00 3.06 C
ATOM 277 C SPH H 8 53.806 6.756 23.930 1.00 3.54 C
ATOM 278 C SPH H 8 53.456 7.626 24.341 1.00 3.24 C
ATOM 279 C SPH H 8 53.563 7.314 24.136 1.00 3.37 C
ATOM 280 C SPH H 8 53.429 7.436 24.298 1.00 3.22 C
ATOM 281 C SPH H 8 53.562 7.564 24.225 1.00 3.34 C
ATOM 282 C SPH H 8 53.850 8.091 24.401 1.00 3.40 C
ATOM 283 C SPH H 8 56.344 4.936 24.044 1.00 3.93 C
ATOM 284 C SPH H 8 58.036 6.742 22.295 1.00 4.10 C
ATOM 285 C SPH H 8 58.871 5.059 22.242 1.00 4.42 C
ATOM 286 C SPH H 8 58.538 5.472 22.442 1.00 4.44 C
ATOM 287 C SPH H 8 58.775 5.294 22.465 1.00 4.53 C
ATOM 288 C SPH H 8 58.660 6.763 22.299 1.00 4.12 C
ATOM 289 C SPH H 8 58.568 6.856 22.288 1.00 4.11 C
ATOM 290 C SPH H 8 58.498 6.877 22.285 1.00 4.10 C
ATOM 291 C SPH H 8 55.485 7.344 23.611 1.00 3.77 C
ATOM 292 C SPH H 8 54.363 6.933 23.974 1.00 3.64 C
ATOM 293 C SPH H 8 54.067 8.075 24.388 1.00 3.45 C
ATOM 294 C SPH H 8 56.084 4.968 24.214 1.00 3.95 C
ATOM 295 C SPH H 8 54.875 5.028 24.451 1.00 3.76 C
ATOM 296 C SPH H 8 55.449 8.614 23.950 1.00 3.69 C
ATOM 297 C SPH H 8 55.001 8.966 24.226 1.00 3.63 C
ATOM 298 C SPH H 8 56.208 4.614 24.383 1.00 4.05 C
ATOM 299 C SPH H 8 55.720 9.029 24.719 1.00 3.19 C
ATOM 300 C SPH H 8 55.183 9.128 24.567 1.00 3.39 C
ATOM 301 C SPH H 8 53.778 4.794 24.482 1.00 3.51 C
ATOM 302 C SPH H 8 53.856 5.150 24.276 1.00 3.53 C
ATOM 303 C SPH E 5 63.615 24.744 15.811 1.00 3.06 C
ATOM 304 C SPH E 5 63.895 27.043 16.236 1.00 4.18 C
ATOM 305 C SPH E 5 63.131 27.463 15.768 1.00 4.00 C
ATOM 306 C SPH E 5 62.529 28.002 15.244 1.00 4.10 C
ATOM 307 C SPH E 5 62.367 27.711 15.281 1.00 3.93 C
ATOM 308 C SPH E 5 64.241 27.157 19.224 1.00 3.26 C
ATOM 309 C SPH E 5 61.728 26.765 14.755 1.00 3.16 C
ATOM 310 C SPH E 5 59.732 30.850 15.912 1.00 3.77 C
ATOM 311 C SPH E 5 60.986 28.987 15.884 1.00 3.32 C
ATOM 312 C SPH E 5 60.558 30.083 15.784 1.00 3.58 C
ATOM 313 C SPH E 5 58.593 31.128 17.353 1.00 3.20 C
ATOM 314 C SPH E 5 58.939 31.203 16.996 1.00 3.35 C
ATOM 315 C SPH E 5 59.207 31.120 16.538 1.00 3.52 C
ATOM 316 C SPH E 5 58.222 30.779 17.388 1.00 3.07 C
ATOM 317 C SPH E 5 58.223 30.779 17.386 1.00 3.07 C
ATOM 318 C SPH E 5 59.756 31.914 16.379 1.00 3.87 C
ATOM 319 C SPH E 5 58.969 32.295 17.423 1.00 3.36 C
ATOM 320 C SPH E 5 61.509 28.676 15.553 1.00 3.59 C
ATOM 321 C SPH E 5 61.120 27.297 15.621 1.00 3.07 C
ATOM 322 C SPH E 5 63.856 25.726 16.074 1.00 3.48 C
ATOM 323 C SPH E 5 64.677 24.787 15.713 1.00 3.28 C
ATOM 324 C SPH E 5 63.394 25.880 16.972 1.00 3.12 C
ATOM 325 C SPH E 5 61.153 30.805 14.930 1.00 4.39 C
ATOM 326 C SPH E 5 59.276 31.861 14.113 1.00 3.89 C
ATOM 327 C SPH E 5 60.604 31.682 15.101 1.00 4.71 C
ATOM 328 C SPH E 5 60.586 31.470 15.146 1.00 4.58 C
ATOM 329 C SPH E 5 60.418 31.598 15.184 1.00 4.61 C
ATOM 330 C SPH E 5 60.439 31.646 15.168 1.00 4.64 C
ATOM 331 C SPH E 5 60.431 31.638 15.172 1.00 4.64 C
ATOM 332 C SPH E 5 61.019 32.410 16.363 1.00 4.09 C
ATOM 333 C SPH E 5 63.215 27.032 17.628 1.00 3.07 C
ATOM 334 C SPH E 5 63.945 27.010 18.483 1.00 3.21 C
ATOM 335 C SPH E 5 64.146 27.105 19.151 1.00 3.22 C
ATOM 336 C SPH E 5 63.961 26.833 19.079 1.00 3.02 C
ATOM 337 C SPH E 5 64.022 27.209 19.435 1.00 3.09 C
ATOM 338 C SPH E 5 63.683 26.914 16.611 1.00 3.92 C
ATOM 339 C SPH E 5 63.651 26.918 16.619 1.00 3.89 C
ATOM 340 C SPH G 7 43.176 25.284 6.335 1.00 3.31 C
ATOM 341 C SPH G 7 44.806 26.363 3.537 1.00 3.51 C
ATOM 342 C SPH G 7 43.507 25.540 6.498 1.00 3.19 C
ATOM 343 C SPH G 7 44.833 24.069 1.797 1.00 3.15 C
ATOM 344 C SPH G 7 44.767 24.331 1.592 1.00 3.30 C
ATOM 345 C SPH G 7 44.484 25.033 2.439 1.00 3.32 C
ATOM 346 C SPH G 7 42.975 25.731 5.420 1.00 3.11 C
ATOM 347 C SPH G 7 44.955 26.979 3.796 1.00 3.62 C
ATOM 348 C SPH G 7 45.117 27.648 3.626 1.00 3.60 C
ATOM 349 C SPH G 7 44.944 26.984 3.805 1.00 3.62 C
ATOM 350 C SPH G 7 42.569 25.724 6.790 1.00 3.03 C
ATOM 351 C SPH G 7 42.626 25.656 6.739 1.00 3.09 C
ATOM 352 C SPH G 7 43.205 25.360 6.547 1.00 3.34 C
ATOM 353 C SPH G 7 43.473 25.436 6.706 1.00 3.22 C
ATOM 354 C SPH G 7 43.652 25.304 6.913 1.00 3.09 C
ATOM 355 C SPH G 7 43.314 25.239 6.668 1.00 3.26 C
ATOM 356 C SPH G 7 43.242 25.362 6.552 1.00 3.34 C
ATOM 357 C SPH G 7 43.229 25.355 6.545 1.00 3.35 C
ATOM 358 C SPH G 7 45.707 25.413 -0.330 1.00 4.06 C
ATOM 359 C SPH G 7 43.407 25.352 -0.290 1.00 3.07 C
ATOM 360 C SPH G 7 44.548 25.194 -0.286 1.00 3.75 C
ATOM 361 C SPH G 7 44.925 26.933 3.810 1.00 3.62 C
ATOM 362 C SPH G 7 44.804 26.475 3.638 1.00 3.53 C
ATOM 363 C SPH G 7 44.668 26.635 4.100 1.00 3.47 C
ATOM 364 C SPH G 7 44.454 25.626 3.219 1.00 3.43 C
ATOM 365 C SPH G 7 44.768 26.756 3.980 1.00 3.53 C
ATOM 366 C SPH G 7 44.925 26.956 3.815 1.00 3.62 C
ATOM 367 C SPH G 7 44.739 26.552 3.764 1.00 3.54 C
ATOM 368 C SPH G 7 44.233 25.833 3.603 1.00 3.40 C
ATOM 369 C SPH G 7 44.667 26.637 4.083 1.00 3.48 C
ATOM 370 C SPH G 7 43.624 25.834 4.995 1.00 3.23 C
ATOM 371 C SPH G 7 44.919 26.928 3.814 1.00 3.62 C
ATOM 372 C SPH G 7 43.042 25.393 6.239 1.00 3.30 C
ATOM 373 C SPH G 7 42.939 25.467 6.085 1.00 3.24 C
ATOM 374 C SPH G 7 42.858 25.489 6.310 1.00 3.21 C
ATOM 375 C SPH G 7 44.447 25.218 2.498 1.00 3.39 C
ATOM 376 C SPH G 7 44.844 24.986 0.922 1.00 3.71 C
ATOM 377 C SPH G 7 44.719 24.973 0.620 1.00 3.69 C
ATOM 378 C SPH G 7 45.364 25.409 0.179 1.00 4.02 C
ATOM 379 C SPH G 7 44.753 25.132 -0.135 1.00 3.86 C
ATOM 380 C SPH G 7 46.065 28.725 2.977 1.00 3.99 C
ATOM 381 C SPH G 7 43.207 25.350 6.479 1.00 3.35 C
ATOM 382 C SPH G 7 43.166 25.347 6.321 1.00 3.35 C
ATOM 383 C SPH C 3 65.754 21.368 22.343 1.00 4.08 C
ATOM 384 C SPH C 3 66.420 18.752 23.198 1.00 3.26 C
ATOM 385 C SPH C 3 66.187 18.873 22.906 1.00 3.37 C
ATOM 386 C SPH C 3 64.183 18.925 22.959 1.00 3.02 C
ATOM 387 C SPH C 3 65.784 23.029 22.371 1.00 3.71 C
ATOM 388 C SPH C 3 64.280 18.935 22.925 1.00 3.04 C
ATOM 389 C SPH C 3 65.090 22.478 21.914 1.00 3.40 C
ATOM 390 C SPH C 3 64.190 18.970 22.936 1.00 3.03 C
ATOM 391 C SPH C 3 65.824 16.258 21.899 1.00 3.03 C
ATOM 392 C SPH C 3 63.098 21.027 21.779 1.00 3.05 C
ATOM 393 C SPH C 3 67.127 18.781 24.084 1.00 3.09 C
ATOM 394 C SPH C 3 67.627 19.117 24.707 1.00 3.15 C
ATOM 395 C SPH C 3 66.982 18.012 23.364 1.00 3.11 C
ATOM 396 C SPH C 3 67.035 17.856 23.432 1.00 3.05 C
ATOM 397 C SPH C 3 67.136 18.050 23.579 1.00 3.07 C
ATOM 398 C SPH C 3 67.122 17.969 23.556 1.00 3.05 C
ATOM 399 C SPH C 3 66.818 16.142 22.464 1.00 3.14 C
ATOM 400 C SPH C 3 66.652 17.917 22.627 1.00 3.23 C
ATOM 401 C SPH C 3 66.621 17.041 22.303 1.00 3.16 C
ATOM 402 C SPH C 3 66.928 15.925 22.455 1.00 3.11 C
ATOM 403 C SPH C 3 65.494 21.547 21.955 1.00 3.97 C
ATOM 404 C SPH C 3 65.759 21.583 22.099 1.00 4.10 C
ATOM 405 C SPH C 3 65.779 16.070 21.884 1.00 3.05 C
ATOM 406 C SPH C 3 65.386 21.475 21.597 1.00 3.71 C
ATOM 407 C SPH C 3 65.453 21.524 21.953 1.00 3.95 C
ATOM 408 C SPH C 3 66.601 15.401 22.384 1.00 3.22 C
ATOM 409 C SPH C 3 66.706 15.173 22.425 1.00 3.19 C
ATOM 410 C SPH C 3 65.446 21.171 22.352 1.00 3.92 C
ATOM 411 C SPH C 3 65.418 21.493 21.615 1.00 3.74 C
ATOM 412 C SPH C 3 66.106 21.465 21.116 1.00 3.56 C
ATOM 413 C SPH C 3 66.113 21.474 21.172 1.00 3.59 C
ATOM 414 C SPH C 3 66.327 21.300 21.425 1.00 3.61 C
ATOM 415 C SPH C 3 64.081 20.477 22.716 1.00 3.34 C
ATOM 416 C SPH C 3 65.070 18.964 22.774 1.00 3.16 C
ATOM 417 C SPH C 3 66.649 15.334 22.382 1.00 3.22 C
ATOM 418 C SPH C 3 62.897 20.808 21.966 1.00 3.04 C
END

1094
distro/test_data/predictions/pocketeer/1aaxa/json/pocket_1.json Normal file
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807
distro/test_data/predictions/pocketeer/1aaxa/json/pocket_2.json Normal file
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@@ -0,0 +1,807 @@
{
"pocket_id": 1,
"spheres": [
{
"sphere_id": 6311,
"center": [
24.716350555419922,
10.544636726379395,
20.792936325073242
],
"radius": 3.8136777877807617,
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"radius": 4.422825813293457,
"mean_sasa": 13.18469524383545,
"atom_indices": [
2012,
2013,
2014,
2048
]
},
{
"sphere_id": 10349,
"center": [
58.53845977783203,
5.471734046936035,
22.442462921142578
],
"radius": 4.43646240234375,
"mean_sasa": 13.956677436828613,
"atom_indices": [
2012,
2045,
2048,
629
]
},
{
"sphere_id": 10350,
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58.774513244628906,
5.294461250305176,
22.464893341064453
],
"radius": 4.534515380859375,
"mean_sasa": 14.396058082580566,
"atom_indices": [
2012,
2013,
2048,
629
]
},
{
"sphere_id": 10351,
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58.659908294677734,
6.762969017028809,
22.299089431762695
],
"radius": 4.124309539794922,
"mean_sasa": 10.552124977111816,
"atom_indices": [
2012,
2013,
2011,
629
]
},
{
"sphere_id": 10352,
"center": [
58.56843948364258,
6.855610370635986,
22.2877140045166
],
"radius": 4.105795860290527,
"mean_sasa": 8.422818183898926,
"atom_indices": [
2012,
2018,
2011,
629
]
},
{
"sphere_id": 10353,
"center": [
58.49774169921875,
6.877251625061035,
22.28451919555664
],
"radius": 4.09771728515625,
"mean_sasa": 9.036527633666992,
"atom_indices": [
2012,
2018,
2019,
629
]
},
{
"sphere_id": 11576,
"center": [
55.484989166259766,
7.343692779541016,
23.61115837097168
],
"radius": 3.770158052444458,
"mean_sasa": 17.299453735351562,
"atom_indices": [
626,
2046,
612,
629
]
},
{
"sphere_id": 11577,
"center": [
54.3629150390625,
6.932754039764404,
23.974082946777344
],
"radius": 3.6371753215789795,
"mean_sasa": 10.701159477233887,
"atom_indices": [
626,
622,
2046,
612
]
},
{
"sphere_id": 11578,
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54.0674934387207,
8.074517250061035,
24.38818359375
],
"radius": 3.453310012817383,
"mean_sasa": 7.567870616912842,
"atom_indices": [
626,
631,
622,
612
]
},
{
"sphere_id": 11579,
"center": [
56.08445358276367,
4.96759033203125,
24.21399688720703
],
"radius": 3.945394277572632,
"mean_sasa": 16.13077163696289,
"atom_indices": [
626,
2046,
2047,
629
]
},
{
"sphere_id": 11580,
"center": [
54.87454605102539,
5.027729511260986,
24.45086097717285
],
"radius": 3.759155035018921,
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626,
622,
2046,
2047
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},
{
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55.44889450073242,
8.614250183105469,
23.950000762939453
],
"radius": 3.6852834224700928,
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"atom_indices": [
626,
1903,
612,
629
]
},
{
"sphere_id": 11582,
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55.00088119506836,
8.966370582580566,
24.226457595825195
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"radius": 3.628164529800415,
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626,
1903,
631,
612
]
},
{
"sphere_id": 11584,
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56.20768356323242,
4.614029407501221,
24.382801055908203
],
"radius": 4.051687717437744,
"mean_sasa": 16.724712371826172,
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626,
2047,
2048,
629
]
},
{
"sphere_id": 11585,
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55.72022247314453,
9.029273986816406,
24.718769073486328
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"mean_sasa": 15.609527587890625,
"atom_indices": [
626,
1903,
1904,
629
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},
{
"sphere_id": 11586,
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55.18281173706055,
9.127525329589844,
24.567399978637695
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"radius": 3.393934726715088,
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"atom_indices": [
626,
1903,
631,
1904
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},
{
"sphere_id": 13073,
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53.77803421020508,
4.793515682220459,
24.48157501220703
],
"radius": 3.51417875289917,
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"atom_indices": [
617,
2049,
622,
613
]
},
{
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"center": [
53.855812072753906,
5.150345802307129,
24.276107788085938
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2049,
622,
613,
2046
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}
],
"centroid": [
55.65458297729492,
6.774585723876953,
23.543960571289062
],
"volume": 997.125,
"score": 5.07425,
"residues": [
{
"chain_id": "A",
"res_id": 73,
"res_name": "LYS"
},
{
"chain_id": "A",
"res_id": 74,
"res_name": "MET"
},
{
"chain_id": "A",
"res_id": 75,
"res_name": "GLU"
},
{
"chain_id": "A",
"res_id": 76,
"res_name": "GLU"
},
{
"chain_id": "A",
"res_id": 77,
"res_name": "ALA"
},
{
"chain_id": "A",
"res_id": 230,
"res_name": "THR"
},
{
"chain_id": "A",
"res_id": 234,
"res_name": "LEU"
},
{
"chain_id": "A",
"res_id": 248,
"res_name": "LYS"
},
{
"chain_id": "A",
"res_id": 249,
"res_name": "VAL"
},
{
"chain_id": "A",
"res_id": 252,
"res_name": "GLU"
}
],
"n_spheres": 54,
"n_residues": 10
}

7278
distro/test_data/predictions/pocketeer/1aaxa/pockets.json Normal file
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70
distro/test_data/predictions/pocketeer/1aaxa/summary.txt Normal file
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Pocketeer Pocket Detection Summary
============================================================
Input: 1aaxa.pdb
Found 8 pocket(s)
Pocket 4:
Score: 6.35
Volume: 1624.2 A³
Spheres: 55
Residues: 11
SERA146, GLUA147, ASPA148, VALA155, ARGA156, GLNA157, LEUA172, PHEA174, LYSA197, GLUA200 ... (1 more)
Centroid: (37.8, 30.9, 23.8)
Pocket 6:
Score: 6.04
Volume: 1182.0 A³
Spheres: 84
Residues: 16
TYRA46, ASPA48, VALA49, GLUA115, LYSA120, ASPA181, PHEA182, SERA215, SERA216, ALAA217 ... (6 more)
Centroid: (45.8, 15.3, 3.2)
Pocket 1:
Score: 5.51
Volume: 1127.2 A³
Spheres: 63
Residues: 14
ALAA77, GLNA78, ARGA79, SERA80, SERA203, LEUA204, SERA205, PROA206, HISA208, GLYA209 ... (4 more)
Centroid: (44.2, 13.5, 27.6)
Pocket 2:
Score: 5.28
Volume: 1180.8 A³
Spheres: 46
Residues: 11
HISA60, GLNA61, ASPA63, GLUA97, TRPA100, GLUA101, ASPA137, THRA138, LEUA140, ASNA162 ... (1 more)
Centroid: (23.5, 8.3, 19.7)
Pocket 8:
Score: 5.07
Volume: 997.1 A³
Spheres: 54
Residues: 10
LYSA73, META74, GLUA75, GLUA76, ALAA77, THRA230, LEUA234, LYSA248, VALA249, GLUA252
Centroid: (55.7, 6.8, 23.5)
Pocket 5:
Score: 4.64
Volume: 950.2 A³
Spheres: 37
Residues: 9
SERA187, PROA188, ALAA189, LEUA272, ILEA275, GLUA276, LYSA279, TRPA291, LEUA294
Centroid: (61.6, 29.0, 16.4)
Pocket 7:
Score: 2.33
Volume: 734.2 A³
Spheres: 43
Residues: 11
LEUA110, ASNA111, ARGA112, GLUA115, LYSA116, TYRA176, THRA177, THRA178, TRPA179, PROA180 ... (1 more)
Centroid: (44.2, 25.8, 4.0)
Pocket 3:
Score: 2.02
Volume: 650.4 A³
Spheres: 36
Residues: 10
GLUA2, META3, GLUA4, META235, PROA241, SERA242, VALA244, VALA274, ILEA275, ALAA278
Centroid: (65.8, 19.2, 22.5)

197
distro/test_data/predictions/pocketeer/1nlu/alphaspheres.pdb Normal file
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REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH C 3 24.795 3.199 22.476 1.00 3.44 C
ATOM 2 C SPH C 3 25.574 3.732 22.209 1.00 3.21 C
ATOM 3 C SPH C 3 24.841 3.098 22.496 1.00 3.37 C
ATOM 4 C SPH C 3 22.095 11.311 20.548 1.00 5.16 C
ATOM 5 C SPH C 3 22.284 12.084 21.408 1.00 4.40 C
ATOM 6 C SPH C 3 25.890 7.864 21.290 1.00 3.52 C
ATOM 7 C SPH C 3 22.930 9.145 21.245 1.00 4.66 C
ATOM 8 C SPH C 3 22.615 6.634 23.495 1.00 5.31 C
ATOM 9 C SPH C 3 23.047 9.100 21.263 1.00 4.62 C
ATOM 10 C SPH C 3 23.213 9.222 21.218 1.00 4.55 C
ATOM 11 C SPH C 3 25.909 8.930 21.200 1.00 3.73 C
ATOM 12 C SPH C 3 25.889 9.874 20.755 1.00 3.85 C
ATOM 13 C SPH C 3 26.187 7.927 21.146 1.00 3.42 C
ATOM 14 C SPH C 3 25.944 9.912 20.625 1.00 3.78 C
ATOM 15 C SPH C 3 25.063 10.169 20.664 1.00 4.01 C
ATOM 16 C SPH C 3 26.055 10.499 19.116 1.00 3.30 C
ATOM 17 C SPH C 3 25.909 10.904 18.323 1.00 3.15 C
ATOM 18 C SPH C 3 26.764 10.023 18.891 1.00 3.06 C
ATOM 19 C SPH C 3 25.855 10.312 19.725 1.00 3.49 C
ATOM 20 C SPH C 3 25.912 10.359 19.527 1.00 3.43 C
ATOM 21 C SPH C 3 24.739 10.218 20.660 1.00 4.10 C
ATOM 22 C SPH C 3 22.686 10.910 20.565 1.00 4.88 C
ATOM 23 C SPH C 3 26.556 10.104 19.274 1.00 3.21 C
ATOM 24 C SPH C 3 26.208 10.334 19.173 1.00 3.28 C
ATOM 25 C SPH C 3 25.237 7.175 25.080 1.00 3.50 C
ATOM 26 C SPH C 3 25.033 6.076 22.826 1.00 3.92 C
ATOM 27 C SPH C 3 24.322 6.100 24.783 1.00 4.56 C
ATOM 28 C SPH C 3 24.416 6.044 23.211 1.00 4.41 C
ATOM 29 C SPH C 3 23.542 6.008 23.973 1.00 5.21 C
ATOM 30 C SPH C 3 24.236 3.360 22.561 1.00 3.49 C
ATOM 31 C SPH C 3 24.012 3.273 22.135 1.00 3.14 C
ATOM 32 C SPH C 3 24.085 3.947 23.239 1.00 4.08 C
ATOM 33 C SPH C 3 24.070 3.975 23.260 1.00 4.10 C
ATOM 34 C SPH C 3 21.707 12.085 21.480 1.00 4.69 C
ATOM 35 C SPH C 3 21.454 13.048 21.757 1.00 4.14 C
ATOM 36 C SPH C 3 25.260 4.461 22.713 1.00 3.59 C
ATOM 37 C SPH C 3 22.446 6.790 23.308 1.00 5.30 C
ATOM 38 C SPH C 3 24.957 5.364 22.843 1.00 3.84 C
ATOM 39 C SPH C 3 24.394 5.055 26.581 1.00 5.03 C
ATOM 40 C SPH C 3 24.545 5.760 25.613 1.00 4.52 C
ATOM 41 C SPH C 3 22.843 4.912 25.434 1.00 5.71 C
ATOM 42 C SPH C 3 23.704 5.102 23.965 1.00 4.93 C
ATOM 43 C SPH C 3 23.922 6.614 23.171 1.00 4.69 C
ATOM 44 C SPH C 3 23.382 5.783 24.144 1.00 5.33 C
ATOM 45 C SPH C 3 22.654 6.976 23.077 1.00 5.14 C
ATOM 46 C SPH C 3 23.539 6.056 23.936 1.00 5.19 C
ATOM 47 C SPH C 3 22.740 7.485 22.539 1.00 4.93 C
ATOM 48 C SPH C 3 27.695 10.153 21.420 1.00 3.02 C
ATOM 49 C SPH C 3 22.764 6.480 23.638 1.00 5.31 C
ATOM 50 C SPH C 3 23.732 10.504 20.732 1.00 4.44 C
ATOM 51 C SPH C 3 26.971 9.779 21.492 1.00 3.30 C
ATOM 52 C SPH C 3 25.293 7.270 25.079 1.00 3.43 C
ATOM 53 C SPH C 3 25.017 10.702 20.995 1.00 3.68 C
ATOM 54 C SPH C 3 23.852 10.656 20.842 1.00 4.28 C
ATOM 55 C SPH C 3 26.032 9.913 20.829 1.00 3.77 C
ATOM 56 C SPH C 3 26.950 10.032 21.364 1.00 3.36 C
ATOM 57 C SPH C 3 26.933 10.671 21.631 1.00 3.05 C
ATOM 58 C SPH C 3 26.958 10.670 21.644 1.00 3.05 C
ATOM 59 C SPH C 3 23.069 8.757 21.522 1.00 4.59 C
ATOM 60 C SPH C 3 23.058 9.087 21.271 1.00 4.62 C
ATOM 61 C SPH C 3 23.153 9.057 21.300 1.00 4.58 C
ATOM 62 C SPH C 3 23.212 7.342 22.494 1.00 4.74 C
ATOM 63 C SPH C 3 24.815 7.743 21.978 1.00 4.01 C
ATOM 64 C SPH C 3 25.253 8.249 21.560 1.00 3.86 C
ATOM 65 C SPH C 3 22.920 9.145 21.246 1.00 4.67 C
ATOM 66 C SPH C 3 23.143 7.359 22.492 1.00 4.77 C
ATOM 67 C SPH C 3 24.773 3.213 22.496 1.00 3.46 C
ATOM 68 C SPH C 3 25.767 7.780 21.389 1.00 3.54 C
ATOM 69 C SPH C 3 23.138 7.364 22.489 1.00 4.77 C
ATOM 70 C SPH C 3 22.621 6.585 23.588 1.00 5.32 C
ATOM 71 C SPH C 3 24.427 3.239 22.454 1.00 3.41 C
ATOM 72 C SPH A 1 33.723 -1.786 23.475 1.00 4.13 C
ATOM 73 C SPH A 1 35.282 0.129 23.187 1.00 3.32 C
ATOM 74 C SPH A 1 33.949 -1.237 24.830 1.00 4.74 C
ATOM 75 C SPH A 1 34.731 -0.298 24.572 1.00 4.26 C
ATOM 76 C SPH A 1 39.438 -4.319 18.313 1.00 3.20 C
ATOM 77 C SPH A 1 39.172 -3.305 18.263 1.00 3.02 C
ATOM 78 C SPH A 1 36.788 -4.624 20.170 1.00 3.21 C
ATOM 79 C SPH A 1 35.384 -4.372 19.848 1.00 3.07 C
ATOM 80 C SPH A 1 33.587 -2.499 22.514 1.00 4.00 C
ATOM 81 C SPH A 1 33.662 -3.140 22.325 1.00 4.05 C
ATOM 82 C SPH A 1 35.099 -4.347 21.215 1.00 3.45 C
ATOM 83 C SPH A 1 34.181 -3.679 21.901 1.00 3.74 C
ATOM 84 C SPH A 1 35.107 -4.334 20.452 1.00 3.20 C
ATOM 85 C SPH A 1 38.449 3.020 26.243 1.00 3.47 C
ATOM 86 C SPH A 1 37.880 2.704 26.584 1.00 3.94 C
ATOM 87 C SPH A 1 35.321 -4.363 19.925 1.00 3.08 C
ATOM 88 C SPH A 1 35.234 -4.312 19.997 1.00 3.07 C
ATOM 89 C SPH A 1 35.151 -4.340 20.323 1.00 3.16 C
ATOM 90 C SPH A 1 35.098 -4.356 20.413 1.00 3.17 C
ATOM 91 C SPH A 1 36.297 2.071 26.545 1.00 4.87 C
ATOM 92 C SPH A 1 36.163 2.041 25.150 1.00 4.21 C
ATOM 93 C SPH A 1 37.971 3.590 25.324 1.00 3.31 C
ATOM 94 C SPH A 1 37.883 3.508 25.425 1.00 3.38 C
ATOM 95 C SPH A 1 36.124 0.793 23.422 1.00 3.45 C
ATOM 96 C SPH A 1 36.213 0.867 24.330 1.00 4.00 C
ATOM 97 C SPH A 1 33.229 -2.695 23.019 1.00 4.50 C
ATOM 98 C SPH A 1 33.236 -2.702 22.989 1.00 4.49 C
ATOM 99 C SPH A 1 33.206 -2.677 22.969 1.00 4.46 C
ATOM 100 C SPH A 1 35.631 0.402 22.841 1.00 3.14 C
ATOM 101 C SPH A 1 33.451 -3.300 22.776 1.00 4.38 C
ATOM 102 C SPH A 1 33.403 -3.095 22.700 1.00 4.35 C
ATOM 103 C SPH A 1 37.083 -4.460 20.036 1.00 3.10 C
ATOM 104 C SPH A 1 38.878 -3.956 19.193 1.00 3.21 C
ATOM 105 C SPH A 1 38.830 -4.379 19.520 1.00 3.42 C
ATOM 106 C SPH A 1 38.357 -4.650 19.936 1.00 3.40 C
ATOM 107 C SPH A 1 37.917 -4.637 19.950 1.00 3.30 C
ATOM 108 C SPH A 1 38.333 -4.595 19.811 1.00 3.37 C
ATOM 109 C SPH A 1 38.185 3.122 28.176 1.00 3.82 C
ATOM 110 C SPH D 4 27.932 10.381 11.227 1.00 3.50 C
ATOM 111 C SPH D 4 28.373 10.035 9.676 1.00 3.60 C
ATOM 112 C SPH D 4 27.870 10.995 11.616 1.00 3.75 C
ATOM 113 C SPH D 4 28.010 12.038 11.553 1.00 4.20 C
ATOM 114 C SPH D 4 28.567 10.962 12.257 1.00 3.16 C
ATOM 115 C SPH D 4 28.094 12.104 11.812 1.00 4.01 C
ATOM 116 C SPH D 4 28.163 11.967 11.706 1.00 4.03 C
ATOM 117 C SPH D 4 28.074 12.061 11.607 1.00 4.16 C
ATOM 118 C SPH D 4 28.102 12.095 11.755 1.00 4.05 C
ATOM 119 C SPH D 4 27.987 12.004 11.538 1.00 4.20 C
ATOM 120 C SPH D 4 29.628 12.766 10.133 1.00 3.20 C
ATOM 121 C SPH D 4 27.336 9.955 12.098 1.00 3.21 C
ATOM 122 C SPH D 4 26.834 9.975 12.251 1.00 3.22 C
ATOM 123 C SPH D 4 27.101 9.981 12.089 1.00 3.28 C
ATOM 124 C SPH D 4 25.975 9.522 12.649 1.00 3.14 C
ATOM 125 C SPH D 4 26.474 9.470 12.329 1.00 3.10 C
ATOM 126 C SPH D 4 28.376 10.893 9.927 1.00 3.72 C
ATOM 127 C SPH D 4 28.157 11.886 10.943 1.00 4.06 C
ATOM 128 C SPH D 4 28.365 12.948 11.159 1.00 3.62 C
ATOM 129 C SPH D 4 28.620 12.967 10.863 1.00 3.48 C
ATOM 130 C SPH D 4 28.087 12.242 11.369 1.00 4.19 C
ATOM 131 C SPH D 4 27.966 12.194 11.360 1.00 4.21 C
ATOM 132 C SPH D 4 28.079 12.169 11.367 1.00 4.24 C
ATOM 133 C SPH D 4 28.137 12.170 11.299 1.00 4.21 C
ATOM 134 C SPH D 4 28.053 12.151 11.365 1.00 4.25 C
ATOM 135 C SPH D 4 28.073 12.123 11.290 1.00 4.23 C
ATOM 136 C SPH D 4 27.742 12.194 10.888 1.00 3.88 C
ATOM 137 C SPH D 4 29.635 11.792 8.944 1.00 3.10 C
ATOM 138 C SPH D 4 28.751 10.862 9.207 1.00 3.36 C
ATOM 139 C SPH D 4 30.445 11.234 9.527 1.00 3.01 C
ATOM 140 C SPH D 4 29.682 11.744 9.445 1.00 3.41 C
ATOM 141 C SPH D 4 28.536 13.509 11.249 1.00 3.21 C
ATOM 142 C SPH D 4 29.624 11.764 9.144 1.00 3.22 C
ATOM 143 C SPH D 4 28.721 10.799 9.571 1.00 3.63 C
ATOM 144 C SPH D 4 28.742 10.850 9.233 1.00 3.38 C
ATOM 145 C SPH D 4 29.574 11.645 9.622 1.00 3.54 C
ATOM 146 C SPH D 4 28.843 9.441 9.406 1.00 3.35 C
ATOM 147 C SPH D 4 28.532 9.853 9.471 1.00 3.57 C
ATOM 148 C SPH D 4 28.662 9.394 9.250 1.00 3.36 C
ATOM 149 C SPH D 4 28.476 9.541 9.221 1.00 3.45 C
ATOM 150 C SPH D 4 29.513 11.607 9.621 1.00 3.54 C
ATOM 151 C SPH D 4 27.361 10.163 11.930 1.00 3.37 C
ATOM 152 C SPH D 4 28.048 9.408 9.238 1.00 3.29 C
ATOM 153 C SPH D 4 28.003 9.472 9.307 1.00 3.30 C
ATOM 154 C SPH D 4 28.142 12.163 11.488 1.00 4.18 C
ATOM 155 C SPH D 4 29.342 12.153 10.404 1.00 3.63 C
ATOM 156 C SPH D 4 29.654 12.105 11.453 1.00 3.18 C
ATOM 157 C SPH D 4 29.612 12.136 10.584 1.00 3.42 C
ATOM 158 C SPH B 2 39.393 1.194 6.585 1.00 3.07 C
ATOM 159 C SPH B 2 39.005 -0.886 6.053 1.00 3.38 C
ATOM 160 C SPH B 2 38.313 1.121 6.689 1.00 3.66 C
ATOM 161 C SPH B 2 38.926 1.047 6.377 1.00 3.42 C
ATOM 162 C SPH B 2 38.199 1.359 7.234 1.00 3.58 C
ATOM 163 C SPH B 2 38.166 1.278 8.096 1.00 3.30 C
ATOM 164 C SPH B 2 38.388 0.934 6.485 1.00 3.66 C
ATOM 165 C SPH B 2 38.808 -0.283 6.087 1.00 3.43 C
ATOM 166 C SPH B 2 38.597 0.702 6.186 1.00 3.64 C
ATOM 167 C SPH B 2 37.775 1.462 8.465 1.00 3.31 C
ATOM 168 C SPH B 2 38.066 1.485 7.216 1.00 3.57 C
ATOM 169 C SPH B 2 38.115 1.409 7.220 1.00 3.60 C
ATOM 170 C SPH B 2 37.534 2.097 8.249 1.00 3.12 C
ATOM 171 C SPH B 2 37.627 1.566 8.306 1.00 3.37 C
ATOM 172 C SPH B 2 37.717 1.678 7.794 1.00 3.39 C
ATOM 173 C SPH B 2 37.667 1.564 8.127 1.00 3.39 C
ATOM 174 C SPH B 2 38.645 0.514 5.580 1.00 3.54 C
ATOM 175 C SPH B 2 39.325 1.287 6.138 1.00 3.07 C
ATOM 176 C SPH B 2 36.419 2.216 3.573 1.00 3.31 C
ATOM 177 C SPH B 2 36.404 2.271 3.610 1.00 3.29 C
ATOM 178 C SPH B 2 37.353 1.846 7.205 1.00 3.07 C
ATOM 179 C SPH B 2 37.495 1.759 6.645 1.00 3.18 C
ATOM 180 C SPH B 2 37.278 1.071 9.552 1.00 3.02 C
ATOM 181 C SPH B 2 36.716 1.248 9.426 1.00 3.09 C
ATOM 182 C SPH B 2 36.521 1.154 9.459 1.00 3.02 C
ATOM 183 C SPH B 2 37.037 1.329 4.041 1.00 3.30 C
ATOM 184 C SPH B 2 38.039 1.487 6.788 1.00 3.56 C
ATOM 185 C SPH B 2 37.732 1.634 6.463 1.00 3.37 C
ATOM 186 C SPH B 2 37.789 1.293 6.128 1.00 3.38 C
ATOM 187 C SPH B 2 38.423 0.349 4.272 1.00 3.52 C
ATOM 188 C SPH B 2 38.464 0.376 4.233 1.00 3.48 C
ATOM 189 C SPH B 2 38.111 1.137 6.468 1.00 3.57 C
ATOM 190 C SPH B 2 38.227 1.188 6.726 1.00 3.66 C
ATOM 191 C SPH B 2 38.223 1.131 6.648 1.00 3.65 C
ATOM 192 C SPH B 2 38.278 1.033 6.550 1.00 3.65 C
END

689
distro/test_data/predictions/pocketeer/1nlu/json/pocket_1.json Normal file
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"res_name": "SER"
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"res_id": 134,
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{
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"res_id": 135,
"res_name": "GLY"
},
{
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"res_id": 167,
"res_name": "SER"
},
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"res_id": 169,
"res_name": "GLY"
},
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"res_id": 170,
"res_name": "ASP"
},
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"res_id": 171,
"res_name": "GLU"
},
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"res_id": 175,
"res_name": "GLU"
},
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"res_id": 179,
"res_name": "ARG"
},
{
"chain_id": "A",
"res_id": 190,
"res_name": "SER"
},
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"chain_id": "A",
"res_id": 286,
"res_name": "THR"
},
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}

3378
distro/test_data/predictions/pocketeer/1nlu/pockets.json Normal file
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38
distro/test_data/predictions/pocketeer/1nlu/summary.txt Normal file
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Pocketeer Pocket Detection Summary
============================================================
Input: 1nlu.pdb
Found 4 pocket(s)
Pocket 3:
Score: 6.87
Volume: 1724.2 A³
Spheres: 71
Residues: 13
ASPA170, TRPA220, GLUA222, GLYA223, LEUA224, ASPA225, TRPA231, ALAA266, GLNA268, GLNA282 ... (3 more)
Centroid: (24.4, 7.9, 22.0)
Pocket 1:
Score: 5.32
Volume: 1282.2 A³
Spheres: 38
Residues: 13
THRA218, VALA219, ASNA221, SERA331, GLYA332, ASNA333, GLYA335, TYRA336, GLYA337, GLYA338 ... (3 more)
Centroid: (36.0, -2.0, 22.3)
Pocket 4:
Score: 4.05
Volume: 546.4 A³
Spheres: 48
Residues: 12
SERA133, LEUA134, GLYA135, SERA167, GLYA169, ASPA170, GLUA171, GLUA175, ARGA179, SERA190 ... (2 more)
Centroid: (28.4, 11.3, 10.7)
Pocket 2:
Score: 1.74
Volume: 518.4 A³
Spheres: 35
Residues: 10
GLUA138, VALA173, TYRA187, SERA188, VALA189, GLYA235, GLYA236, TYRA237, VALA239, TYRA341
Centroid: (38.0, 1.2, 6.7)

95
distro/test_data/predictions/pocketeer/1t7qa/alphaspheres.pdb Normal file
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REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH A 1 67.535 17.730 -19.965 1.00 3.43 C
ATOM 2 C SPH A 1 67.746 17.500 -19.925 1.00 3.27 C
ATOM 3 C SPH A 1 66.855 17.657 -20.199 1.00 3.40 C
ATOM 4 C SPH A 1 68.613 22.633 -18.365 1.00 3.57 C
ATOM 5 C SPH A 1 68.916 24.725 -16.999 1.00 4.95 C
ATOM 6 C SPH A 1 68.478 24.003 -17.183 1.00 4.61 C
ATOM 7 C SPH A 1 65.424 18.331 -20.843 1.00 3.30 C
ATOM 8 C SPH A 1 65.487 18.619 -21.146 1.00 3.21 C
ATOM 9 C SPH A 1 63.691 18.036 -20.298 1.00 3.16 C
ATOM 10 C SPH A 1 68.453 20.508 -18.639 1.00 3.18 C
ATOM 11 C SPH A 1 68.327 20.632 -18.051 1.00 3.22 C
ATOM 12 C SPH A 1 68.338 21.213 -17.839 1.00 3.26 C
ATOM 13 C SPH A 1 69.558 22.840 -16.449 1.00 3.21 C
ATOM 14 C SPH A 1 70.564 24.527 -15.511 1.00 4.13 C
ATOM 15 C SPH A 1 63.517 18.285 -18.603 1.00 3.14 C
ATOM 16 C SPH A 1 67.616 19.680 -17.990 1.00 3.02 C
ATOM 17 C SPH A 1 62.909 17.417 -17.619 1.00 3.17 C
ATOM 18 C SPH A 1 62.963 17.498 -17.766 1.00 3.15 C
ATOM 19 C SPH A 1 68.501 22.116 -17.429 1.00 3.42 C
ATOM 20 C SPH A 1 68.544 23.656 -17.125 1.00 4.33 C
ATOM 21 C SPH A 1 69.274 23.104 -16.702 1.00 3.57 C
ATOM 22 C SPH A 1 69.461 22.900 -16.536 1.00 3.31 C
ATOM 23 C SPH A 1 69.342 22.927 -16.685 1.00 3.41 C
ATOM 24 C SPH A 1 65.829 18.525 -21.146 1.00 3.31 C
ATOM 25 C SPH A 1 65.848 18.300 -20.928 1.00 3.39 C
ATOM 26 C SPH A 1 70.017 25.395 -15.992 1.00 4.99 C
ATOM 27 C SPH A 1 68.160 18.206 -20.056 1.00 3.07 C
ATOM 28 C SPH A 1 68.223 18.185 -20.039 1.00 3.01 C
ATOM 29 C SPH A 1 66.304 19.201 -21.458 1.00 3.07 C
ATOM 30 C SPH A 1 67.460 18.835 -20.382 1.00 3.32 C
ATOM 31 C SPH A 1 63.682 18.045 -20.311 1.00 3.15 C
ATOM 32 C SPH A 1 64.048 18.141 -20.766 1.00 3.11 C
ATOM 33 C SPH A 1 66.482 18.076 -20.317 1.00 3.50 C
ATOM 34 C SPH A 1 65.161 18.139 -19.922 1.00 3.21 C
ATOM 35 C SPH A 1 63.803 18.074 -20.442 1.00 3.13 C
ATOM 36 C SPH A 1 64.089 18.162 -20.758 1.00 3.12 C
ATOM 37 C SPH A 1 63.842 17.887 -19.347 1.00 3.29 C
ATOM 38 C SPH A 1 63.043 18.065 -17.753 1.00 3.15 C
ATOM 39 C SPH A 1 63.682 17.590 -19.126 1.00 3.21 C
ATOM 40 C SPH A 1 62.876 17.556 -17.566 1.00 3.20 C
ATOM 41 C SPH A 1 62.883 17.582 -17.587 1.00 3.19 C
ATOM 42 C SPH A 1 67.431 18.401 -20.004 1.00 3.55 C
ATOM 43 C SPH A 1 66.846 17.690 -20.215 1.00 3.42 C
ATOM 44 C SPH A 1 67.518 17.803 -19.998 1.00 3.46 C
ATOM 45 C SPH A 1 68.196 19.806 -19.322 1.00 3.11 C
ATOM 46 C SPH A 1 68.244 20.558 -17.973 1.00 3.20 C
ATOM 47 C SPH A 1 68.249 20.390 -17.818 1.00 3.05 C
ATOM 48 C SPH A 1 67.786 18.176 -20.116 1.00 3.35 C
ATOM 49 C SPH A 1 67.479 18.458 -20.025 1.00 3.54 C
ATOM 50 C SPH A 1 67.618 17.788 -20.033 1.00 3.41 C
ATOM 51 C SPH B 2 52.959 7.979 -8.829 1.00 3.27 C
ATOM 52 C SPH B 2 52.844 7.961 -8.975 1.00 3.36 C
ATOM 53 C SPH B 2 52.523 7.532 -9.391 1.00 3.42 C
ATOM 54 C SPH B 2 52.554 7.543 -9.442 1.00 3.41 C
ATOM 55 C SPH B 2 51.819 6.881 -9.702 1.00 3.49 C
ATOM 56 C SPH B 2 51.815 6.896 -9.701 1.00 3.49 C
ATOM 57 C SPH B 2 51.653 5.739 -9.483 1.00 3.13 C
ATOM 58 C SPH B 2 51.763 7.137 -9.615 1.00 3.51 C
ATOM 59 C SPH B 2 51.864 7.002 -9.672 1.00 3.49 C
ATOM 60 C SPH B 2 52.591 7.575 -9.449 1.00 3.39 C
ATOM 61 C SPH B 2 52.711 7.680 -9.460 1.00 3.35 C
ATOM 62 C SPH B 2 52.768 7.696 -9.488 1.00 3.32 C
ATOM 63 C SPH B 2 52.377 7.431 -9.466 1.00 3.43 C
ATOM 64 C SPH B 2 52.240 7.304 -9.526 1.00 3.44 C
ATOM 65 C SPH B 2 52.506 7.512 -9.451 1.00 3.41 C
ATOM 66 C SPH B 2 53.005 8.077 -9.067 1.00 3.32 C
ATOM 67 C SPH B 2 53.798 8.353 -8.567 1.00 3.02 C
ATOM 68 C SPH B 2 49.091 7.871 -5.143 1.00 4.17 C
ATOM 69 C SPH B 2 49.195 7.804 -5.267 1.00 4.07 C
ATOM 70 C SPH B 2 49.188 8.594 -5.780 1.00 3.85 C
ATOM 71 C SPH B 2 49.084 7.880 -5.138 1.00 4.18 C
ATOM 72 C SPH B 2 49.431 8.439 -6.021 1.00 3.74 C
ATOM 73 C SPH B 2 49.225 9.385 -8.279 1.00 3.06 C
ATOM 74 C SPH B 2 51.107 6.780 -9.197 1.00 3.23 C
ATOM 75 C SPH B 2 51.535 7.144 -9.528 1.00 3.49 C
ATOM 76 C SPH B 2 51.067 7.602 -8.803 1.00 3.30 C
ATOM 77 C SPH B 2 51.462 7.211 -9.745 1.00 3.38 C
ATOM 78 C SPH B 2 52.981 7.958 -9.359 1.00 3.29 C
ATOM 79 C SPH B 2 48.709 10.582 -6.720 1.00 3.03 C
ATOM 80 C SPH B 2 49.541 10.017 -7.683 1.00 3.16 C
ATOM 81 C SPH B 2 49.469 9.576 -7.545 1.00 3.39 C
ATOM 82 C SPH B 2 49.476 9.562 -7.559 1.00 3.40 C
ATOM 83 C SPH B 2 49.482 9.596 -7.564 1.00 3.38 C
ATOM 84 C SPH B 2 53.156 7.882 -9.593 1.00 3.17 C
ATOM 85 C SPH B 2 50.708 8.210 -7.904 1.00 3.36 C
ATOM 86 C SPH B 2 50.293 8.493 -7.416 1.00 3.37 C
ATOM 87 C SPH B 2 49.845 10.026 -7.696 1.00 3.00 C
ATOM 88 C SPH B 2 49.886 9.054 -7.617 1.00 3.35 C
ATOM 89 C SPH B 2 50.731 8.202 -7.950 1.00 3.36 C
ATOM 90 C SPH B 2 51.657 7.111 -9.611 1.00 3.52 C
END

881
distro/test_data/predictions/pocketeer/1t7qa/json/pocket_1.json Normal file
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1589
distro/test_data/predictions/pocketeer/1t7qa/pockets.json Normal file
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22
distro/test_data/predictions/pocketeer/1t7qa/summary.txt Normal file
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@@ -0,0 +1,22 @@
Pocketeer Pocket Detection Summary
============================================================
Input: 1t7qa.pdb
Found 2 pocket(s)
Pocket 1:
Score: 3.23
Volume: 1112.5 A³
Spheres: 50
Residues: 13
GLNA438, TYRA441, TYRA442, GLNA447, ALAA448, CYSA449, ALAA471, SERA472, ILEA473, SERA475 ... (3 more)
Centroid: (66.7, 19.6, -18.9)
Pocket 2:
Score: 2.04
Volume: 620.8 A³
Spheres: 40
Residues: 10
LEUA407, ILEA409, META411, ALAA565, PHEA566, GLYA567, GLYA575, SERA588, VALA589, SERA590
Centroid: (51.2, 8.0, -8.4)

124
distro/test_data/predictions/pocketeer/2ck3b/alphaspheres.pdb Normal file
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@@ -0,0 +1,124 @@
REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH B 2 115.769 19.768 31.913 1.00 3.95 C
ATOM 2 C SPH B 2 116.642 18.651 32.905 1.00 3.55 C
ATOM 3 C SPH B 2 116.615 19.002 32.775 1.00 3.70 C
ATOM 4 C SPH B 2 115.760 18.888 32.470 1.00 3.62 C
ATOM 5 C SPH B 2 115.886 18.887 32.474 1.00 3.65 C
ATOM 6 C SPH B 2 115.805 20.144 32.299 1.00 4.18 C
ATOM 7 C SPH B 2 115.925 19.470 32.299 1.00 3.96 C
ATOM 8 C SPH B 2 115.929 19.464 32.300 1.00 3.96 C
ATOM 9 C SPH B 2 116.185 21.068 32.728 1.00 4.44 C
ATOM 10 C SPH B 2 115.936 21.283 32.562 1.00 4.63 C
ATOM 11 C SPH B 2 113.932 20.931 34.090 1.00 3.30 C
ATOM 12 C SPH B 2 119.113 14.418 37.237 1.00 3.05 C
ATOM 13 C SPH B 2 113.938 20.909 34.160 1.00 3.24 C
ATOM 14 C SPH B 2 113.965 20.994 33.962 1.00 3.41 C
ATOM 15 C SPH B 2 115.575 20.273 32.430 1.00 4.07 C
ATOM 16 C SPH B 2 113.568 23.397 32.841 1.00 4.63 C
ATOM 17 C SPH B 2 114.874 22.524 32.955 1.00 4.67 C
ATOM 18 C SPH B 2 114.948 21.754 33.328 1.00 4.31 C
ATOM 19 C SPH B 2 115.490 21.520 32.814 1.00 4.52 C
ATOM 20 C SPH B 2 116.613 14.773 36.648 1.00 3.03 C
ATOM 21 C SPH B 2 116.744 14.880 36.716 1.00 3.09 C
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ATOM 118 C SPH A 1 105.094 17.487 50.582 1.00 3.81 C
ATOM 119 C SPH A 1 106.442 16.873 50.381 1.00 3.24 C
END

652
distro/test_data/predictions/pocketeer/2ck3b/json/pocket_1.json Normal file
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],
"radius": 3.202838897705078,
"mean_sasa": 4.958079814910889,
"atom_indices": [
856,
1327,
857,
858
]
},
{
"sphere_id": 11485,
"center": [
97.75572967529297,
5.736267566680908,
49.24187469482422
],
"radius": 3.4252099990844727,
"mean_sasa": 4.558235168457031,
"atom_indices": [
577,
568,
588,
596
]
},
{
"sphere_id": 6336,
"center": [
98.99441528320312,
5.508271217346191,
48.5835075378418
],
"radius": 3.5147204399108887,
"mean_sasa": 4.348909378051758,
"atom_indices": [
592,
597,
588,
596
]
},
{
"sphere_id": 6338,
"center": [
99.2293472290039,
5.566561698913574,
48.53428268432617
],
"radius": 3.486086368560791,
"mean_sasa": 8.299924850463867,
"atom_indices": [
592,
602,
597,
596
]
},
{
"sphere_id": 6339,
"center": [
100.56878662109375,
6.440257549285889,
47.99007034301758
],
"radius": 3.2727653980255127,
"mean_sasa": 9.129264831542969,
"atom_indices": [
592,
602,
595,
596
]
},
{
"sphere_id": 6342,
"center": [
101.17554473876953,
6.905756950378418,
47.21968078613281
],
"radius": 3.15682053565979,
"mean_sasa": 3.8942959308624268,
"atom_indices": [
592,
595,
1327,
1769
]
},
{
"sphere_id": 6343,
"center": [
101.10667419433594,
6.705982685089111,
47.45675277709961
],
"radius": 3.2599732875823975,
"mean_sasa": 8.402153015136719,
"atom_indices": [
592,
602,
595,
1327
]
},
{
"sphere_id": 13060,
"center": [
97.9624252319336,
3.977318048477173,
49.36824417114258
],
"radius": 4.044963359832764,
"mean_sasa": 17.362722396850586,
"atom_indices": [
569,
584,
588,
576
]
},
{
"sphere_id": 13065,
"center": [
98.58258819580078,
4.710334300994873,
49.43722152709961
],
"radius": 4.094669342041016,
"mean_sasa": 8.539068222045898,
"atom_indices": [
569,
602,
568,
588
]
},
{
"sphere_id": 13066,
"center": [
97.71866607666016,
5.470053195953369,
49.296573638916016
],
"radius": 3.4791529178619385,
"mean_sasa": 3.891252279281616,
"atom_indices": [
569,
577,
568,
588
]
},
{
"sphere_id": 13067,
"center": [
97.69474029541016,
5.438231945037842,
49.29399871826172
],
"radius": 3.4722769260406494,
"mean_sasa": 3.3105852603912354,
"atom_indices": [
569,
577,
584,
588
]
},
{
"sphere_id": 4450,
"center": [
102.88191986083984,
3.8790669441223145,
50.94789123535156
],
"radius": 4.492271900177002,
"mean_sasa": 15.157448768615723,
"atom_indices": [
602,
859,
892,
857
]
},
{
"sphere_id": 4452,
"center": [
101.89871978759766,
6.299322605133057,
49.92137145996094
],
"radius": 4.253478527069092,
"mean_sasa": 11.005902290344238,
"atom_indices": [
602,
1327,
1335,
596
]
},
{
"sphere_id": 4453,
"center": [
101.85555267333984,
5.936805725097656,
50.7584228515625
],
"radius": 4.717400550842285,
"mean_sasa": 12.54594898223877,
"atom_indices": [
602,
1358,
1335,
596
]
}
],
"centroid": [
100.92476654052734,
5.193123817443848,
49.29860305786133
],
"volume": 1028.0,
"score": 4.756,
"residues": [
{
"chain_id": "B",
"res_id": 172,
"res_name": "GLN"
},
{
"chain_id": "B",
"res_id": 173,
"res_name": "THR"
},
{
"chain_id": "B",
"res_id": 174,
"res_name": "GLY"
},
{
"chain_id": "B",
"res_id": 175,
"res_name": "LYS"
},
{
"chain_id": "B",
"res_id": 176,
"res_name": "THR"
},
{
"chain_id": "B",
"res_id": 177,
"res_name": "SER"
},
{
"chain_id": "B",
"res_id": 208,
"res_name": "GLN"
},
{
"chain_id": "B",
"res_id": 212,
"res_name": "THR"
},
{
"chain_id": "B",
"res_id": 269,
"res_name": "ASP"
},
{
"chain_id": "B",
"res_id": 270,
"res_name": "ASP"
},
{
"chain_id": "B",
"res_id": 273,
"res_name": "LYS"
},
{
"chain_id": "B",
"res_id": 326,
"res_name": "VAL"
},
{
"chain_id": "B",
"res_id": 328,
"res_name": "GLU"
}
],
"n_spheres": 35,
"n_residues": 13
}

2139
distro/test_data/predictions/pocketeer/2ck3b/pockets.json Normal file
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File diff suppressed because it is too large Load Diff

30
distro/test_data/predictions/pocketeer/2ck3b/summary.txt Normal file
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Pocketeer Pocket Detection Summary
============================================================
Input: 2ck3b.pdb
Found 3 pocket(s)
Pocket 2:
Score: 5.02
Volume: 1031.8 A³
Spheres: 48
Residues: 12
VALB129, GLYB130, LEUB131, LYSB132, ALAB133, TYRB248, TYRB300, SERB303, ARGB304, LEUB305 ... (2 more)
Centroid: (117.0, 17.5, 34.8)
Pocket 3:
Score: 4.76
Volume: 1028.0 A³
Spheres: 35
Residues: 13
GLNB172, THRB173, GLYB174, LYSB175, THRB176, SERB177, GLNB208, THRB212, ASPB269, ASPB270 ... (3 more)
Centroid: (100.9, 5.2, 49.3)
Pocket 1:
Score: 4.11
Volume: 692.8 A³
Spheres: 36
Residues: 12
SERB272, ALAB275, GLUB292, TYRB294, ILEB327, GLUB328, THRB329, GLNB330, ASPB333, ALAB336 ... (2 more)
Centroid: (104.3, 18.3, 50.4)

5
distro/test_data/predictions/pocketeer/readme.md Normal file
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# pocketeer predictions
Predicted using pocketeer v0.3.0 in 2026-02.
https://github.com/cch1999/pocketeer

65
misc/extracted_schema_pockets.json Normal file
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@@ -0,0 +1,65 @@
{
"$schema": "https://json-schema.org/draft/2020-12/schema",
"title": "Pocketeer Pockets",
"type": "array",
"items": {
"$ref": "#/$defs/Pocket"
},
"$defs": {
"Pocket": {
"type": "object",
"required": ["pocket_id", "spheres", "centroid", "volume", "score", "residues", "n_spheres", "n_residues"],
"properties": {
"pocket_id": { "type": "integer" },
"spheres": {
"type": "array",
"items": { "$ref": "#/$defs/AlphaSphere" }
},
"centroid": {
"type": "array",
"items": { "type": "number" },
"minItems": 3,
"maxItems": 3
},
"volume": { "type": "number" },
"score": { "type": "number" },
"residues": {
"type": "array",
"items": { "$ref": "#/$defs/Residue" }
},
"n_spheres": { "type": "integer" },
"n_residues": { "type": "integer" }
}
},
"AlphaSphere": {
"type": "object",
"required": ["sphere_id", "center", "radius", "mean_sasa", "atom_indices"],
"properties": {
"sphere_id": { "type": "integer" },
"center": {
"type": "array",
"items": { "type": "number" },
"minItems": 3,
"maxItems": 3
},
"radius": { "type": "number" },
"mean_sasa": { "type": "number" },
"atom_indices": {
"type": "array",
"items": { "type": "integer" },
"minItems": 4,
"maxItems": 4
}
}
},
"Residue": {
"type": "object",
"required": ["chain_id", "res_id", "res_name"],
"properties": {
"chain_id": { "type": "string" },
"res_id": { "type": "integer" },
"res_name": { "type": "string" }
}
}
}
}

65
src/test/resources/data/predictions/pocketeer/extracted_schema_pockets.json Normal file
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@@ -0,0 +1,65 @@
{
"$schema": "https://json-schema.org/draft/2020-12/schema",
"title": "Pocketeer Pockets",
"type": "array",
"items": {
"$ref": "#/$defs/Pocket"
},
"$defs": {
"Pocket": {
"type": "object",
"required": ["pocket_id", "spheres", "centroid", "volume", "score", "residues", "n_spheres", "n_residues"],
"properties": {
"pocket_id": { "type": "integer" },
"spheres": {
"type": "array",
"items": { "$ref": "#/$defs/AlphaSphere" }
},
"centroid": {
"type": "array",
"items": { "type": "number" },
"minItems": 3,
"maxItems": 3
},
"volume": { "type": "number" },
"score": { "type": "number" },
"residues": {
"type": "array",
"items": { "$ref": "#/$defs/Residue" }
},
"n_spheres": { "type": "integer" },
"n_residues": { "type": "integer" }
}
},
"AlphaSphere": {
"type": "object",
"required": ["sphere_id", "center", "radius", "mean_sasa", "atom_indices"],
"properties": {
"sphere_id": { "type": "integer" },
"center": {
"type": "array",
"items": { "type": "number" },
"minItems": 3,
"maxItems": 3
},
"radius": { "type": "number" },
"mean_sasa": { "type": "number" },
"atom_indices": {
"type": "array",
"items": { "type": "integer" },
"minItems": 4,
"maxItems": 4
}
}
},
"Residue": {
"type": "object",
"required": ["chain_id", "res_id", "res_name"],
"properties": {
"chain_id": { "type": "string" },
"res_id": { "type": "integer" },
"res_name": { "type": "string" }
}
}
}
}

367
src/test/resources/data/predictions/pocketeer/pocketeer_1fbl.cif/alphaspheres.pdb Normal file
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REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH B 2 70.947 82.696 -4.860 1.00 3.48 C
ATOM 2 C SPH B 2 71.964 82.888 -4.915 1.00 4.18 C
ATOM 3 C SPH B 2 71.759 82.922 -4.655 1.00 4.05 C
ATOM 4 C SPH B 2 72.530 84.659 -4.879 1.00 3.55 C
ATOM 5 C SPH B 2 71.609 80.230 -6.366 1.00 3.12 C
ATOM 6 C SPH B 2 72.664 81.020 -7.237 1.00 3.78 C
ATOM 7 C SPH B 2 72.952 85.463 -5.945 1.00 3.12 C
ATOM 8 C SPH B 2 72.551 84.664 -4.925 1.00 3.54 C
ATOM 9 C SPH B 2 72.107 81.083 -5.962 1.00 3.51 C
ATOM 10 C SPH B 2 73.038 85.278 -6.276 1.00 3.19 C
ATOM 11 C SPH B 2 72.861 84.107 -6.081 1.00 3.64 C
ATOM 12 C SPH B 2 72.595 83.049 -6.191 1.00 4.19 C
ATOM 13 C SPH B 2 71.064 83.034 -2.324 1.00 3.00 C
ATOM 14 C SPH B 2 77.004 80.836 -4.956 1.00 3.34 C
ATOM 15 C SPH B 2 72.249 81.186 -6.086 1.00 3.59 C
ATOM 16 C SPH B 2 72.977 82.365 -6.385 1.00 4.29 C
ATOM 17 C SPH B 2 75.239 81.201 -7.875 1.00 4.15 C
ATOM 18 C SPH B 2 72.984 82.366 -6.382 1.00 4.28 C
ATOM 19 C SPH B 2 75.830 81.612 -7.109 1.00 4.05 C
ATOM 20 C SPH B 2 74.066 82.038 -5.690 1.00 3.49 C
ATOM 21 C SPH B 2 76.606 81.340 -5.780 1.00 3.59 C
ATOM 22 C SPH B 2 72.895 81.271 -7.297 1.00 3.98 C
ATOM 23 C SPH B 2 73.178 81.674 -7.467 1.00 4.27 C
ATOM 24 C SPH B 2 73.445 80.862 -7.676 1.00 3.84 C
ATOM 25 C SPH B 2 73.863 81.312 -7.934 1.00 4.23 C
ATOM 26 C SPH B 2 71.382 82.706 -10.868 1.00 3.91 C
ATOM 27 C SPH B 2 72.352 82.745 -10.218 1.00 4.06 C
ATOM 28 C SPH B 2 71.457 82.554 -9.745 1.00 3.64 C
ATOM 29 C SPH B 2 71.237 82.640 -9.659 1.00 3.46 C
ATOM 30 C SPH B 2 72.296 83.449 -7.244 1.00 3.66 C
ATOM 31 C SPH B 2 72.286 82.572 -9.087 1.00 3.94 C
ATOM 32 C SPH B 2 72.276 83.028 -7.782 1.00 3.74 C
ATOM 33 C SPH B 2 69.222 82.133 -13.581 1.00 3.88 C
ATOM 34 C SPH B 2 70.372 81.707 -12.059 1.00 3.56 C
ATOM 35 C SPH B 2 69.549 82.077 -12.701 1.00 3.72 C
ATOM 36 C SPH B 2 69.226 82.005 -12.887 1.00 3.65 C
ATOM 37 C SPH B 2 69.114 81.984 -12.681 1.00 3.53 C
ATOM 38 C SPH B 2 80.470 81.901 -4.923 1.00 5.21 C
ATOM 39 C SPH B 2 72.974 82.371 -6.379 1.00 4.29 C
ATOM 40 C SPH B 2 71.179 83.215 -2.802 1.00 3.18 C
ATOM 41 C SPH B 2 79.981 81.688 -4.603 1.00 4.90 C
ATOM 42 C SPH B 2 70.697 83.568 -3.882 1.00 3.25 C
ATOM 43 C SPH B 2 71.628 83.204 -4.336 1.00 3.92 C
ATOM 44 C SPH B 2 79.302 82.023 -6.060 1.00 4.48 C
ATOM 45 C SPH B 2 80.060 81.514 -4.348 1.00 4.92 C
ATOM 46 C SPH B 2 75.420 81.095 -8.450 1.00 4.20 C
ATOM 47 C SPH B 2 72.465 84.732 -4.746 1.00 3.55 C
ATOM 48 C SPH B 2 71.956 83.381 -4.614 1.00 4.04 C
ATOM 49 C SPH B 2 72.001 83.540 -4.705 1.00 4.01 C
ATOM 50 C SPH B 2 72.317 83.182 -7.125 1.00 3.83 C
ATOM 51 C SPH B 2 72.558 83.071 -6.304 1.00 4.14 C
ATOM 52 C SPH B 2 72.041 83.400 -4.835 1.00 4.06 C
ATOM 53 C SPH B 2 72.248 82.970 -5.285 1.00 4.23 C
ATOM 54 C SPH B 2 72.561 83.048 -6.111 1.00 4.19 C
ATOM 55 C SPH B 2 72.303 83.395 -7.181 1.00 3.71 C
ATOM 56 C SPH B 2 72.076 82.948 -5.008 1.00 4.23 C
ATOM 57 C SPH B 2 72.258 83.240 -5.233 1.00 4.11 C
ATOM 58 C SPH B 2 72.070 82.947 -5.003 1.00 4.23 C
ATOM 59 C SPH B 2 72.071 82.960 -4.997 1.00 4.23 C
ATOM 60 C SPH B 2 72.298 83.445 -7.226 1.00 3.67 C
ATOM 61 C SPH B 2 72.950 85.328 -6.545 1.00 3.05 C
ATOM 62 C SPH B 2 71.889 82.321 -4.340 1.00 3.65 C
ATOM 63 C SPH B 2 71.699 82.599 -4.304 1.00 3.74 C
ATOM 64 C SPH B 2 72.026 82.833 -4.956 1.00 4.19 C
ATOM 65 C SPH B 2 72.108 82.895 -5.027 1.00 4.23 C
ATOM 66 C SPH B 2 72.104 82.909 -5.025 1.00 4.23 C
ATOM 67 C SPH B 2 80.992 81.907 -5.704 1.00 5.35 C
ATOM 68 C SPH B 2 80.911 81.914 -5.752 1.00 5.29 C
ATOM 69 C SPH B 2 73.082 85.324 -6.292 1.00 3.15 C
ATOM 70 C SPH B 2 77.094 81.967 -7.322 1.00 4.08 C
ATOM 71 C SPH B 2 78.182 82.847 -6.484 1.00 3.47 C
ATOM 72 C SPH B 2 69.687 82.378 -14.081 1.00 4.27 C
ATOM 73 C SPH B 2 70.782 82.508 -13.833 1.00 4.55 C
ATOM 74 C SPH B 2 70.101 82.248 -12.641 1.00 3.96 C
ATOM 75 C SPH B 2 70.882 82.344 -12.494 1.00 4.28 C
ATOM 76 C SPH B 2 70.880 82.395 -12.304 1.00 4.21 C
ATOM 77 C SPH B 2 70.800 82.325 -12.442 1.00 4.23 C
ATOM 78 C SPH B 2 70.806 82.989 -11.190 1.00 3.70 C
ATOM 79 C SPH B 2 69.906 83.319 -10.639 1.00 3.03 C
ATOM 80 C SPH B 2 72.302 82.853 -5.290 1.00 4.23 C
ATOM 81 C SPH B 2 72.298 82.858 -5.286 1.00 4.23 C
ATOM 82 C SPH B 2 78.153 80.436 -3.684 1.00 3.64 C
ATOM 83 C SPH B 2 78.327 80.503 -3.904 1.00 3.79 C
ATOM 84 C SPH B 2 75.257 81.080 -8.631 1.00 4.20 C
ATOM 85 C SPH B 2 74.225 81.187 -8.527 1.00 4.19 C
ATOM 86 C SPH B 2 73.360 80.708 -7.669 1.00 3.72 C
ATOM 87 C SPH A 1 93.066 96.815 13.410 1.00 3.55 C
ATOM 88 C SPH A 1 93.232 96.890 13.656 1.00 3.58 C
ATOM 89 C SPH A 1 93.427 97.155 13.603 1.00 3.61 C
ATOM 90 C SPH A 1 92.577 96.625 14.491 1.00 3.21 C
ATOM 91 C SPH A 1 94.430 96.801 13.898 1.00 3.02 C
ATOM 92 C SPH A 1 93.621 97.451 13.585 1.00 3.65 C
ATOM 93 C SPH A 1 93.881 97.308 13.633 1.00 3.49 C
ATOM 94 C SPH A 1 94.088 97.287 13.677 1.00 3.40 C
ATOM 95 C SPH A 1 93.758 97.719 13.633 1.00 3.67 C
ATOM 96 C SPH A 1 94.011 97.626 13.682 1.00 3.53 C
ATOM 97 C SPH A 1 93.604 99.210 14.263 1.00 3.26 C
ATOM 98 C SPH A 1 93.414 97.739 14.239 1.00 3.28 C
ATOM 99 C SPH A 1 93.929 98.347 13.691 1.00 3.67 C
ATOM 100 C SPH A 1 93.934 98.568 13.725 1.00 3.64 C
ATOM 101 C SPH A 1 94.074 98.483 13.652 1.00 3.70 C
ATOM 102 C SPH A 1 95.064 99.126 14.269 1.00 3.26 C
ATOM 103 C SPH A 1 94.563 98.811 13.923 1.00 3.46 C
ATOM 104 C SPH A 1 95.079 99.205 14.248 1.00 3.30 C
ATOM 105 C SPH A 1 95.443 100.041 14.944 1.00 3.15 C
ATOM 106 C SPH A 1 90.544 100.318 6.804 1.00 3.07 C
ATOM 107 C SPH A 1 91.355 96.401 9.145 1.00 3.55 C
ATOM 108 C SPH A 1 90.105 98.982 6.739 1.00 3.29 C
ATOM 109 C SPH A 1 90.518 100.316 6.799 1.00 3.08 C
ATOM 110 C SPH A 1 92.803 97.501 8.553 1.00 3.33 C
ATOM 111 C SPH A 1 92.862 97.650 7.369 1.00 3.89 C
ATOM 112 C SPH A 1 92.741 97.385 7.349 1.00 3.99 C
ATOM 113 C SPH A 1 92.938 97.813 7.608 1.00 3.69 C
ATOM 114 C SPH A 1 93.105 98.163 8.590 1.00 3.11 C
ATOM 115 C SPH A 1 91.312 97.246 7.040 1.00 3.85 C
ATOM 116 C SPH A 1 90.598 97.821 6.872 1.00 3.59 C
ATOM 117 C SPH A 1 92.520 95.916 12.423 1.00 3.18 C
ATOM 118 C SPH A 1 90.549 95.454 12.298 1.00 3.62 C
ATOM 119 C SPH A 1 90.946 95.628 11.370 1.00 3.83 C
ATOM 120 C SPH A 1 90.681 95.776 12.174 1.00 3.81 C
ATOM 121 C SPH A 1 90.216 97.873 6.061 1.00 3.20 C
ATOM 122 C SPH A 1 89.757 98.353 6.267 1.00 3.38 C
ATOM 123 C SPH A 1 93.532 97.484 13.412 1.00 3.59 C
ATOM 124 C SPH A 1 90.729 95.816 12.075 1.00 3.84 C
ATOM 125 C SPH A 1 90.946 95.641 11.380 1.00 3.83 C
ATOM 126 C SPH A 1 92.615 96.614 12.928 1.00 3.51 C
ATOM 127 C SPH A 1 92.287 96.301 12.476 1.00 3.48 C
ATOM 128 C SPH A 1 90.941 95.887 12.168 1.00 3.75 C
ATOM 129 C SPH A 1 91.908 96.099 12.237 1.00 3.52 C
ATOM 130 C SPH A 1 93.859 97.995 13.613 1.00 3.69 C
ATOM 131 C SPH A 1 94.054 98.303 13.604 1.00 3.70 C
ATOM 132 C SPH A 1 93.330 99.557 14.289 1.00 3.04 C
ATOM 133 C SPH A 1 89.828 98.327 6.626 1.00 3.46 C
ATOM 134 C SPH A 1 90.710 95.621 9.467 1.00 3.89 C
ATOM 135 C SPH A 1 90.607 95.664 9.472 1.00 3.82 C
ATOM 136 C SPH A 1 91.321 96.324 8.246 1.00 3.89 C
ATOM 137 C SPH A 1 91.619 96.523 7.625 1.00 4.07 C
ATOM 138 C SPH A 1 90.752 97.495 7.126 1.00 3.58 C
ATOM 139 C SPH A 1 90.799 94.381 9.066 1.00 3.92 C
ATOM 140 C SPH A 1 91.206 93.278 7.990 1.00 4.33 C
ATOM 141 C SPH A 1 90.195 93.305 8.662 1.00 3.79 C
ATOM 142 C SPH A 1 89.188 92.464 8.302 1.00 3.72 C
ATOM 143 C SPH A 1 90.923 93.041 7.998 1.00 4.24 C
ATOM 144 C SPH A 1 91.024 93.067 7.952 1.00 4.29 C
ATOM 145 C SPH A 1 89.395 92.271 7.989 1.00 3.88 C
ATOM 146 C SPH A 1 89.464 92.095 7.496 1.00 3.97 C
ATOM 147 C SPH A 1 89.931 92.400 7.842 1.00 4.00 C
ATOM 148 C SPH A 1 90.100 92.400 7.697 1.00 4.07 C
ATOM 149 C SPH A 1 88.478 92.043 9.186 1.00 3.09 C
ATOM 150 C SPH A 1 90.448 95.365 12.434 1.00 3.56 C
ATOM 151 C SPH A 1 90.470 95.691 12.483 1.00 3.71 C
ATOM 152 C SPH A 1 90.625 95.778 13.683 1.00 3.22 C
ATOM 153 C SPH A 1 94.801 98.795 13.218 1.00 3.36 C
ATOM 154 C SPH A 1 94.316 98.735 12.945 1.00 3.36 C
ATOM 155 C SPH A 1 94.162 98.475 13.539 1.00 3.68 C
ATOM 156 C SPH A 1 94.113 98.464 13.623 1.00 3.71 C
ATOM 157 C SPH A 1 96.146 99.889 14.361 1.00 3.27 C
ATOM 158 C SPH A 1 90.410 101.627 6.687 1.00 3.02 C
ATOM 159 C SPH A 1 90.341 101.916 6.728 1.00 3.03 C
ATOM 160 C SPH A 1 96.039 99.960 14.502 1.00 3.23 C
ATOM 161 C SPH A 1 90.484 101.026 6.492 1.00 3.07 C
ATOM 162 C SPH A 1 90.200 96.259 11.932 1.00 3.57 C
ATOM 163 C SPH A 1 90.456 96.054 11.022 1.00 3.54 C
ATOM 164 C SPH A 1 89.988 96.628 11.902 1.00 3.34 C
ATOM 165 C SPH A 1 91.285 93.115 7.865 1.00 4.40 C
ATOM 166 C SPH A 1 90.476 97.668 6.136 1.00 3.23 C
ATOM 167 C SPH A 1 93.000 97.714 7.299 1.00 3.83 C
ATOM 168 C SPH A 1 90.522 100.389 6.777 1.00 3.08 C
ATOM 169 C SPH A 1 89.902 98.582 6.613 1.00 3.43 C
ATOM 170 C SPH A 1 89.886 98.352 6.588 1.00 3.50 C
ATOM 171 C SPH A 1 90.804 95.769 10.349 1.00 3.78 C
ATOM 172 C SPH A 1 89.601 101.254 5.222 1.00 3.06 C
ATOM 173 C SPH A 1 89.570 101.320 5.208 1.00 3.06 C
ATOM 174 C SPH C 3 87.175 119.545 5.511 1.00 3.35 C
ATOM 175 C SPH C 3 88.300 118.499 4.532 1.00 3.48 C
ATOM 176 C SPH C 3 87.405 119.366 5.474 1.00 3.43 C
ATOM 177 C SPH C 3 87.312 120.344 5.333 1.00 3.27 C
ATOM 178 C SPH C 3 88.550 119.240 4.773 1.00 3.61 C
ATOM 179 C SPH C 3 88.026 119.096 5.212 1.00 3.59 C
ATOM 180 C SPH C 3 87.702 119.884 5.298 1.00 3.40 C
ATOM 181 C SPH C 3 87.752 119.268 5.390 1.00 3.54 C
ATOM 182 C SPH C 3 89.076 116.430 3.819 1.00 3.25 C
ATOM 183 C SPH C 3 89.042 116.417 3.944 1.00 3.20 C
ATOM 184 C SPH C 3 91.269 117.363 1.820 1.00 4.96 C
ATOM 185 C SPH C 3 89.023 116.332 3.319 1.00 3.26 C
ATOM 186 C SPH C 3 90.875 116.287 1.364 1.00 4.50 C
ATOM 187 C SPH C 3 89.302 116.671 3.371 1.00 3.56 C
ATOM 188 C SPH C 3 91.251 116.745 1.162 1.00 4.93 C
ATOM 189 C SPH C 3 90.894 116.333 1.390 1.00 4.52 C
ATOM 190 C SPH C 3 91.143 117.103 1.633 1.00 4.88 C
ATOM 191 C SPH C 3 90.882 116.376 1.445 1.00 4.51 C
ATOM 192 C SPH C 3 89.335 116.738 3.378 1.00 3.61 C
ATOM 193 C SPH C 3 90.953 117.473 2.082 1.00 4.83 C
ATOM 194 C SPH C 3 90.954 117.471 2.080 1.00 4.83 C
ATOM 195 C SPH C 3 90.953 117.471 2.082 1.00 4.83 C
ATOM 196 C SPH C 3 89.676 115.477 0.246 1.00 3.55 C
ATOM 197 C SPH C 3 90.115 115.248 0.526 1.00 3.92 C
ATOM 198 C SPH C 3 89.578 114.908 0.778 1.00 3.46 C
ATOM 199 C SPH C 3 89.932 114.654 0.431 1.00 3.56 C
ATOM 200 C SPH C 3 89.851 114.633 0.480 1.00 3.50 C
ATOM 201 C SPH C 3 90.149 114.594 0.320 1.00 3.64 C
ATOM 202 C SPH C 3 90.881 116.278 1.334 1.00 4.51 C
ATOM 203 C SPH C 3 90.436 115.490 0.459 1.00 4.21 C
ATOM 204 C SPH C 3 92.330 116.302 -0.628 1.00 5.69 C
ATOM 205 C SPH C 3 91.234 116.465 0.744 1.00 4.92 C
ATOM 206 C SPH C 3 91.109 116.148 0.217 1.00 4.88 C
ATOM 207 C SPH C 3 92.547 117.446 0.930 1.00 5.65 C
ATOM 208 C SPH C 3 87.102 118.932 6.251 1.00 3.05 C
ATOM 209 C SPH C 3 87.090 120.384 5.459 1.00 3.17 C
ATOM 210 C SPH C 3 87.147 120.222 5.402 1.00 3.25 C
ATOM 211 C SPH C 3 87.262 120.343 5.348 1.00 3.27 C
ATOM 212 C SPH C 3 87.289 120.402 5.294 1.00 3.24 C
ATOM 213 C SPH C 3 89.741 119.383 4.685 1.00 3.35 C
ATOM 214 C SPH C 3 87.865 119.010 5.666 1.00 3.44 C
ATOM 215 C SPH C 3 87.752 118.926 5.852 1.00 3.33 C
ATOM 216 C SPH C 3 87.910 119.006 5.593 1.00 3.46 C
ATOM 217 C SPH C 3 90.984 116.160 0.173 1.00 4.77 C
ATOM 218 C SPH C 3 89.103 119.081 4.100 1.00 3.72 C
ATOM 219 C SPH C 3 90.153 118.973 3.366 1.00 4.06 C
ATOM 220 C SPH C 3 90.639 117.709 2.275 1.00 4.65 C
ATOM 221 C SPH C 3 90.973 117.985 2.234 1.00 4.78 C
ATOM 222 C SPH C 3 91.013 118.541 2.552 1.00 4.65 C
ATOM 223 C SPH C 3 88.973 118.087 3.568 1.00 3.74 C
ATOM 224 C SPH C 3 89.154 117.893 3.332 1.00 3.84 C
ATOM 225 C SPH C 3 88.685 117.945 3.239 1.00 3.49 C
ATOM 226 C SPH F 6 72.709 109.742 12.608 1.00 4.87 C
ATOM 227 C SPH F 6 73.368 109.321 13.294 1.00 4.85 C
ATOM 228 C SPH F 6 73.891 109.608 13.398 1.00 4.57 C
ATOM 229 C SPH F 6 73.571 109.370 13.379 1.00 4.77 C
ATOM 230 C SPH F 6 75.560 110.470 12.841 1.00 3.32 C
ATOM 231 C SPH F 6 72.012 110.192 11.552 1.00 5.00 C
ATOM 232 C SPH F 6 74.484 108.270 16.088 1.00 3.82 C
ATOM 233 C SPH F 6 73.479 107.742 14.079 1.00 4.72 C
ATOM 234 C SPH F 6 73.722 107.645 14.183 1.00 4.51 C
ATOM 235 C SPH F 6 71.962 110.231 11.002 1.00 4.88 C
ATOM 236 C SPH F 6 72.976 108.549 14.263 1.00 5.31 C
ATOM 237 C SPH F 6 75.066 110.091 13.202 1.00 3.79 C
ATOM 238 C SPH F 6 74.805 109.820 14.592 1.00 4.21 C
ATOM 239 C SPH F 6 73.357 108.694 14.623 1.00 5.09 C
ATOM 240 C SPH F 6 74.536 108.014 15.474 1.00 3.85 C
ATOM 241 C SPH F 6 74.443 108.358 15.772 1.00 4.02 C
ATOM 242 C SPH F 6 74.052 108.265 14.823 1.00 4.47 C
ATOM 243 C SPH F 6 73.865 108.603 14.916 1.00 4.73 C
ATOM 244 C SPH F 6 74.638 108.338 15.990 1.00 3.84 C
ATOM 245 C SPH F 6 74.701 110.009 13.939 1.00 4.17 C
ATOM 246 C SPH F 6 74.621 109.217 15.004 1.00 4.30 C
ATOM 247 C SPH F 6 75.600 110.523 12.777 1.00 3.26 C
ATOM 248 C SPH F 6 75.213 110.700 14.282 1.00 3.67 C
ATOM 249 C SPH F 6 75.379 110.835 14.550 1.00 3.58 C
ATOM 250 C SPH F 6 75.350 110.631 14.825 1.00 3.69 C
ATOM 251 C SPH F 6 75.303 110.739 15.478 1.00 3.55 C
ATOM 252 C SPH F 6 75.262 110.685 15.488 1.00 3.57 C
ATOM 253 C SPH F 6 74.546 109.526 14.823 1.00 4.39 C
ATOM 254 C SPH F 6 71.067 110.363 11.428 1.00 5.60 C
ATOM 255 C SPH F 6 73.760 107.564 13.842 1.00 4.39 C
ATOM 256 C SPH F 6 74.115 107.113 13.407 1.00 3.81 C
ATOM 257 C SPH F 6 74.492 106.824 13.165 1.00 3.38 C
ATOM 258 C SPH F 6 75.319 108.709 16.269 1.00 3.40 C
ATOM 259 C SPH F 6 75.303 108.946 15.992 1.00 3.51 C
ATOM 260 C SPH F 6 75.599 110.264 16.049 1.00 3.08 C
ATOM 261 C SPH F 6 70.983 110.366 11.454 1.00 5.67 C
ATOM 262 C SPH F 6 70.665 111.066 11.242 1.00 5.58 C
ATOM 263 C SPH F 6 73.315 109.076 13.615 1.00 4.96 C
ATOM 264 C SPH F 6 75.181 111.158 15.913 1.00 3.18 C
ATOM 265 C SPH F 6 75.407 111.304 14.411 1.00 3.26 C
ATOM 266 C SPH D 4 96.730 106.755 16.590 1.00 3.45 C
ATOM 267 C SPH D 4 95.711 107.301 15.338 1.00 4.20 C
ATOM 268 C SPH D 4 94.993 107.615 15.317 1.00 4.16 C
ATOM 269 C SPH D 4 93.552 108.610 14.796 1.00 3.66 C
ATOM 270 C SPH D 4 95.722 107.298 15.348 1.00 4.19 C
ATOM 271 C SPH D 4 95.298 108.170 16.082 1.00 3.52 C
ATOM 272 C SPH D 4 95.770 107.282 15.398 1.00 4.16 C
ATOM 273 C SPH D 4 95.750 107.298 15.384 1.00 4.16 C
ATOM 274 C SPH D 4 95.397 107.563 15.266 1.00 4.23 C
ATOM 275 C SPH D 4 95.413 107.770 15.546 1.00 3.98 C
ATOM 276 C SPH D 4 93.572 108.616 14.798 1.00 3.66 C
ATOM 277 C SPH D 4 92.441 108.969 14.256 1.00 3.24 C
ATOM 278 C SPH D 4 90.275 108.267 14.406 1.00 3.67 C
ATOM 279 C SPH D 4 89.849 107.763 13.985 1.00 3.51 C
ATOM 280 C SPH D 4 90.008 107.977 14.623 1.00 3.90 C
ATOM 281 C SPH D 4 88.875 107.653 13.547 1.00 3.14 C
ATOM 282 C SPH D 4 88.501 109.207 15.287 1.00 3.04 C
ATOM 283 C SPH D 4 88.710 108.895 15.155 1.00 3.27 C
ATOM 284 C SPH D 4 88.846 108.010 14.781 1.00 3.71 C
ATOM 285 C SPH D 4 88.736 107.975 14.465 1.00 3.58 C
ATOM 286 C SPH D 4 87.974 107.657 14.482 1.00 3.33 C
ATOM 287 C SPH D 4 88.054 107.685 14.640 1.00 3.39 C
ATOM 288 C SPH D 4 88.337 107.825 13.995 1.00 3.34 C
ATOM 289 C SPH D 4 88.339 107.830 13.984 1.00 3.33 C
ATOM 290 C SPH D 4 88.345 107.828 13.992 1.00 3.34 C
ATOM 291 C SPH D 4 91.688 109.125 15.200 1.00 3.39 C
ATOM 292 C SPH D 4 90.265 108.174 14.763 1.00 3.91 C
ATOM 293 C SPH D 4 90.089 108.001 14.834 1.00 4.01 C
ATOM 294 C SPH D 4 89.156 108.028 14.967 1.00 3.83 C
ATOM 295 C SPH D 4 89.427 108.032 15.031 1.00 3.91 C
ATOM 296 C SPH D 4 89.271 108.098 15.068 1.00 3.85 C
ATOM 297 C SPH D 4 89.282 108.096 15.068 1.00 3.86 C
ATOM 298 C SPH D 4 93.737 107.480 15.326 1.00 3.84 C
ATOM 299 C SPH D 4 91.334 106.947 15.030 1.00 3.44 C
ATOM 300 C SPH D 4 93.587 108.598 14.797 1.00 3.67 C
ATOM 301 C SPH D 4 94.630 107.763 15.092 1.00 4.08 C
ATOM 302 C SPH D 4 89.238 108.149 15.075 1.00 3.81 C
ATOM 303 C SPH D 4 92.383 106.642 14.986 1.00 3.23 C
ATOM 304 C SPH D 4 95.570 107.699 14.823 1.00 4.24 C
ATOM 305 C SPH D 4 88.531 109.176 15.344 1.00 3.03 C
ATOM 306 C SPH D 4 91.187 108.136 15.281 1.00 3.93 C
ATOM 307 C SPH D 4 89.189 107.113 15.257 1.00 3.18 C
ATOM 308 C SPH D 4 88.321 107.624 14.890 1.00 3.39 C
ATOM 309 C SPH D 4 88.091 107.564 14.809 1.00 3.33 C
ATOM 310 C SPH D 4 92.041 108.678 14.925 1.00 3.65 C
ATOM 311 C SPH D 4 90.902 107.838 15.295 1.00 3.96 C
ATOM 312 C SPH D 4 91.268 107.966 15.355 1.00 3.92 C
ATOM 313 C SPH D 4 89.808 107.950 15.449 1.00 3.80 C
ATOM 314 C SPH D 4 95.590 107.674 14.841 1.00 4.24 C
ATOM 315 C SPH D 4 95.713 107.301 15.334 1.00 4.20 C
ATOM 316 C SPH D 4 89.710 107.935 15.129 1.00 3.94 C
ATOM 317 C SPH D 4 89.857 107.923 15.409 1.00 3.84 C
ATOM 318 C SPH D 4 90.175 107.938 14.938 1.00 4.03 C
ATOM 319 C SPH D 4 90.649 107.923 15.199 1.00 4.00 C
ATOM 320 C SPH D 4 91.403 108.436 15.111 1.00 3.82 C
ATOM 321 C SPH D 4 90.803 106.615 14.537 1.00 3.22 C
ATOM 322 C SPH D 4 96.387 105.974 17.107 1.00 3.07 C
ATOM 323 C SPH D 4 94.999 106.238 16.008 1.00 3.59 C
ATOM 324 C SPH D 4 95.201 106.327 15.925 1.00 3.66 C
ATOM 325 C SPH D 4 94.361 107.336 15.579 1.00 3.91 C
ATOM 326 C SPH E 5 79.853 110.811 0.593 1.00 3.13 C
ATOM 327 C SPH E 5 79.063 111.664 1.054 1.00 3.36 C
ATOM 328 C SPH E 5 79.311 112.255 1.651 1.00 3.15 C
ATOM 329 C SPH E 5 79.276 111.994 1.345 1.00 3.30 C
ATOM 330 C SPH E 5 79.287 112.017 1.393 1.00 3.28 C
ATOM 331 C SPH E 5 78.848 115.689 0.200 1.00 3.46 C
ATOM 332 C SPH E 5 78.486 115.135 0.803 1.00 3.48 C
ATOM 333 C SPH E 5 78.670 115.615 0.232 1.00 3.57 C
ATOM 334 C SPH E 5 78.254 114.673 0.317 1.00 3.67 C
ATOM 335 C SPH E 5 78.268 114.606 0.307 1.00 3.65 C
ATOM 336 C SPH E 5 78.511 114.688 0.208 1.00 3.45 C
ATOM 337 C SPH E 5 78.267 115.044 0.643 1.00 3.68 C
ATOM 338 C SPH E 5 78.283 115.034 0.686 1.00 3.65 C
ATOM 339 C SPH E 5 78.470 115.430 0.264 1.00 3.67 C
ATOM 340 C SPH E 5 78.476 115.437 0.261 1.00 3.67 C
ATOM 341 C SPH E 5 78.032 117.637 -0.311 1.00 3.53 C
ATOM 342 C SPH E 5 78.278 117.121 -1.046 1.00 3.54 C
ATOM 343 C SPH E 5 78.484 116.972 -1.300 1.00 3.48 C
ATOM 344 C SPH E 5 77.970 115.126 1.699 1.00 3.06 C
ATOM 345 C SPH E 5 79.842 110.752 0.427 1.00 3.09 C
ATOM 346 C SPH E 5 79.867 110.748 0.409 1.00 3.07 C
ATOM 347 C SPH E 5 78.204 116.353 -1.107 1.00 3.29 C
ATOM 348 C SPH E 5 78.373 116.793 -1.029 1.00 3.53 C
ATOM 349 C SPH E 5 78.510 115.879 0.017 1.00 3.62 C
ATOM 350 C SPH E 5 78.325 112.447 0.204 1.00 3.26 C
ATOM 351 C SPH E 5 78.897 111.721 0.853 1.00 3.33 C
ATOM 352 C SPH E 5 77.652 114.086 0.042 1.00 3.34 C
ATOM 353 C SPH E 5 77.653 114.087 0.042 1.00 3.34 C
ATOM 354 C SPH E 5 78.015 114.111 0.005 1.00 3.53 C
ATOM 355 C SPH E 5 78.068 114.015 0.013 1.00 3.51 C
ATOM 356 C SPH E 5 78.634 111.514 -0.192 1.00 3.18 C
ATOM 357 C SPH E 5 78.578 111.571 -0.275 1.00 3.17 C
ATOM 358 C SPH E 5 77.383 115.082 1.044 1.00 3.10 C
ATOM 359 C SPH E 5 78.038 114.299 0.072 1.00 3.57 C
ATOM 360 C SPH E 5 78.020 115.151 0.841 1.00 3.51 C
ATOM 361 C SPH E 5 78.718 115.705 0.194 1.00 3.55 C
ATOM 362 C SPH E 5 78.612 115.770 0.102 1.00 3.60 C
END

1488
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706
src/test/resources/data/predictions/pocketeer/pocketeer_1fbl.cif/json/pocket_6.json Normal file
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6260
src/test/resources/data/predictions/pocketeer/pocketeer_1fbl.cif/pockets.json Normal file
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File diff suppressed because it is too large Load Diff

54
src/test/resources/data/predictions/pocketeer/pocketeer_1fbl.cif/summary.txt Normal file
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@@ -0,0 +1,54 @@
Pocketeer Pocket Detection Summary
============================================================
Input: 1fbl.cif
Found 6 pocket(s)
Pocket 2:
Score: 7.52
Volume: 1901.2 A³
Spheres: 86
Residues: 17
GLYA179, ASNA180, LEUA181, ALAA182, HISA183, ALAA184, TYRA210, ARGA214, VALA215, HISA218 ... (7 more)
Centroid: (73.1, 82.5, -7.1)
Pocket 1:
Score: 6.43
Volume: 1344.9 A³
Spheres: 87
Residues: 16
LEUA290, ARGA291, GLUA293, LEUA294, META295, ARGA304, PHEA320, TRPA321, GLUA333, ALAA335 ... (6 more)
Centroid: (91.9, 97.1, 10.5)
Pocket 3:
Score: 5.54
Volume: 1248.5 A³
Spheres: 52
Residues: 7
TYRA437, GLNA444, GLNA446, THRA456, GLNA458, SERA462, TRPA463
Centroid: (89.5, 117.6, 3.0)
Pocket 6:
Score: 5.27
Volume: 1236.1 A³
Spheres: 40
Residues: 10
THRA283, PHEA284, ASPA285, LEUA328, GLNA329, ILEA377, ASPA378, LYSA425, VALA426, ASPA427
Centroid: (74.1, 109.4, 14.1)
Pocket 4:
Score: 4.72
Volume: 759.0 A³
Spheres: 60
Residues: 14
ILEA287, THRA288, THRA289, ALAA331, TYRA332, GLUA333, ALAA335, ALAA380, VALA381, PHEA382 ... (4 more)
Centroid: (91.7, 107.8, 15.1)
Pocket 5:
Score: 1.80
Volume: 528.9 A³
Spheres: 37
Residues: 10
VALA277, ASPA279, SERA280, LEUA282, PHEA284, THRA442, LYSA459, ALAA460, ASNA461, PHEA464
Centroid: (78.5, 114.2, 0.3)

828
src/test/resources/data/predictions/pocketeer/pocketeer_2W83.cif/alphaspheres.pdb Normal file
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@@ -0,0 +1,828 @@
REMARK Alpha-spheres from pocketeer (pocket spheres only)
REMARK Each pocket has a different chain ID for PyMOL coloring
REMARK B-factor = sphere radius (Å)
REMARK Color by chain: PyMOL> spectrum chain
ATOM 1 C SPH D 4 48.416 -4.414 23.686 1.00 3.18 C
ATOM 2 C SPH D 4 48.314 -4.255 23.640 1.00 3.27 C
ATOM 3 C SPH D 4 48.329 -4.341 23.878 1.00 3.17 C
ATOM 4 C SPH D 4 45.555 0.349 20.911 1.00 4.05 C
ATOM 5 C SPH D 4 44.683 2.465 20.667 1.00 3.91 C
ATOM 6 C SPH D 4 44.657 2.728 20.395 1.00 4.13 C
ATOM 7 C SPH D 4 48.803 2.426 19.454 1.00 3.63 C
ATOM 8 C SPH D 4 43.423 -3.041 20.436 1.00 3.21 C
ATOM 9 C SPH D 4 43.470 -2.985 20.434 1.00 3.25 C
ATOM 10 C SPH D 4 43.455 -2.474 21.082 1.00 3.43 C
ATOM 11 C SPH D 4 44.410 -1.356 22.698 1.00 3.33 C
ATOM 12 C SPH D 4 46.090 -2.537 21.048 1.00 4.08 C
ATOM 13 C SPH D 4 45.238 -1.821 20.899 1.00 4.35 C
ATOM 14 C SPH D 4 46.349 -1.520 21.738 1.00 4.22 C
ATOM 15 C SPH D 4 45.552 -1.401 21.310 1.00 4.34 C
ATOM 16 C SPH D 4 46.456 -1.573 21.776 1.00 4.20 C
ATOM 17 C SPH D 4 48.429 -3.548 23.138 1.00 3.42 C
ATOM 18 C SPH D 4 47.555 -3.722 22.775 1.00 3.42 C
ATOM 19 C SPH D 4 46.978 -2.191 21.773 1.00 4.12 C
ATOM 20 C SPH D 4 46.300 -2.678 21.103 1.00 4.06 C
ATOM 21 C SPH D 4 46.465 -3.795 21.321 1.00 3.41 C
ATOM 22 C SPH D 4 46.319 -2.844 21.162 1.00 3.96 C
ATOM 23 C SPH D 4 43.895 -1.034 18.796 1.00 3.81 C
ATOM 24 C SPH D 4 44.221 -1.232 18.626 1.00 3.47 C
ATOM 25 C SPH D 4 46.892 -4.184 22.117 1.00 3.26 C
ATOM 26 C SPH D 4 46.609 -3.877 21.724 1.00 3.40 C
ATOM 27 C SPH D 4 46.518 -3.037 20.298 1.00 3.59 C
ATOM 28 C SPH D 4 45.543 -2.190 20.819 1.00 4.16 C
ATOM 29 C SPH D 4 44.701 -2.015 20.645 1.00 4.11 C
ATOM 30 C SPH D 4 45.186 -1.841 20.823 1.00 4.33 C
ATOM 31 C SPH D 4 44.099 -1.164 19.368 1.00 3.91 C
ATOM 32 C SPH D 4 48.007 1.153 20.753 1.00 3.38 C
ATOM 33 C SPH D 4 46.874 -3.246 19.732 1.00 3.23 C
ATOM 34 C SPH D 4 44.766 -2.345 20.568 1.00 3.86 C
ATOM 35 C SPH D 4 45.212 -1.857 20.826 1.00 4.33 C
ATOM 36 C SPH D 4 46.382 -1.531 21.831 1.00 4.16 C
ATOM 37 C SPH D 4 45.583 0.342 20.855 1.00 4.09 C
ATOM 38 C SPH D 4 45.089 2.339 19.848 1.00 4.50 C
ATOM 39 C SPH D 4 45.205 -1.834 20.845 1.00 4.34 C
ATOM 40 C SPH D 4 45.593 0.241 20.889 1.00 4.09 C
ATOM 41 C SPH D 4 45.691 -0.017 20.972 1.00 4.08 C
ATOM 42 C SPH D 4 45.598 -0.254 20.996 1.00 4.11 C
ATOM 43 C SPH D 4 46.533 1.378 20.455 1.00 3.81 C
ATOM 44 C SPH D 4 46.432 1.403 20.451 1.00 3.84 C
ATOM 45 C SPH D 4 45.521 2.252 19.940 1.00 4.29 C
ATOM 46 C SPH D 4 43.452 -0.817 18.656 1.00 3.98 C
ATOM 47 C SPH D 4 43.724 -0.877 18.856 1.00 3.97 C
ATOM 48 C SPH D 4 49.013 -3.779 22.976 1.00 3.05 C
ATOM 49 C SPH D 4 48.602 -2.837 22.969 1.00 3.53 C
ATOM 50 C SPH D 4 48.560 -2.966 22.934 1.00 3.55 C
ATOM 51 C SPH D 4 50.872 0.243 23.845 1.00 3.11 C
ATOM 52 C SPH D 4 46.968 -4.524 22.443 1.00 3.11 C
ATOM 53 C SPH D 4 47.624 -4.084 23.106 1.00 3.30 C
ATOM 54 C SPH D 4 44.068 -3.066 20.409 1.00 3.20 C
ATOM 55 C SPH D 4 44.608 -1.394 22.464 1.00 3.47 C
ATOM 56 C SPH D 4 43.526 -2.412 21.051 1.00 3.49 C
ATOM 57 C SPH D 4 43.931 -2.284 20.590 1.00 3.78 C
ATOM 58 C SPH D 4 43.244 -2.420 21.249 1.00 3.31 C
ATOM 59 C SPH D 4 51.816 -0.199 24.055 1.00 3.00 C
ATOM 60 C SPH D 4 44.977 -1.907 21.051 1.00 4.14 C
ATOM 61 C SPH D 4 48.639 -1.143 21.873 1.00 3.73 C
ATOM 62 C SPH D 4 48.731 -1.827 22.033 1.00 3.83 C
ATOM 63 C SPH D 4 46.621 -1.601 21.811 1.00 4.16 C
ATOM 64 C SPH D 4 47.346 -2.050 21.895 1.00 4.07 C
ATOM 65 C SPH D 4 48.494 -1.782 21.929 1.00 3.87 C
ATOM 66 C SPH D 4 48.608 -2.677 22.928 1.00 3.56 C
ATOM 67 C SPH D 4 48.525 -2.651 22.771 1.00 3.64 C
ATOM 68 C SPH D 4 50.743 -0.010 23.609 1.00 3.23 C
ATOM 69 C SPH D 4 50.689 -0.550 23.353 1.00 3.35 C
ATOM 70 C SPH D 4 50.407 -0.393 22.851 1.00 3.48 C
ATOM 71 C SPH D 4 46.441 -1.438 22.091 1.00 3.93 C
ATOM 72 C SPH D 4 48.716 -2.638 23.041 1.00 3.47 C
ATOM 73 C SPH D 4 44.690 2.661 20.437 1.00 4.10 C
ATOM 74 C SPH D 4 45.572 0.328 20.896 1.00 4.07 C
ATOM 75 C SPH D 4 50.741 -0.365 23.373 1.00 3.36 C
ATOM 76 C SPH D 4 50.182 2.210 20.903 1.00 3.08 C
ATOM 77 C SPH D 4 50.308 -0.391 22.570 1.00 3.51 C
ATOM 78 C SPH D 4 48.693 1.401 20.545 1.00 3.36 C
ATOM 79 C SPH D 4 48.849 -0.489 21.606 1.00 3.50 C
ATOM 80 C SPH D 4 48.746 0.383 21.199 1.00 3.33 C
ATOM 81 C SPH D 4 49.527 -1.024 22.208 1.00 3.63 C
ATOM 82 C SPH D 4 50.218 -0.506 22.589 1.00 3.57 C
ATOM 83 C SPH D 4 50.218 -0.506 22.589 1.00 3.57 C
ATOM 84 C SPH D 4 49.284 -0.862 22.082 1.00 3.62 C
ATOM 85 C SPH D 4 49.846 -0.528 22.389 1.00 3.53 C
ATOM 86 C SPH A 1 38.782 -1.600 29.960 1.00 5.40 C
ATOM 87 C SPH A 1 38.278 -2.570 29.317 1.00 4.55 C
ATOM 88 C SPH A 1 38.316 -2.599 29.235 1.00 4.48 C
ATOM 89 C SPH A 1 41.822 -0.320 28.779 1.00 5.03 C
ATOM 90 C SPH A 1 41.206 -0.762 27.572 1.00 4.06 C
ATOM 91 C SPH A 1 42.450 -0.556 26.972 1.00 3.75 C
ATOM 92 C SPH A 1 41.986 -0.708 26.864 1.00 3.59 C
ATOM 93 C SPH A 1 45.078 -1.253 29.099 1.00 3.82 C
ATOM 94 C SPH A 1 39.962 -1.695 27.341 1.00 3.86 C
ATOM 95 C SPH A 1 44.993 0.202 28.846 1.00 4.06 C
ATOM 96 C SPH A 1 45.055 -0.940 29.241 1.00 4.06 C
ATOM 97 C SPH A 1 45.216 0.314 29.934 1.00 4.61 C
ATOM 98 C SPH A 1 44.943 0.088 30.199 1.00 4.92 C
ATOM 99 C SPH A 1 44.438 -0.301 29.215 1.00 4.60 C
ATOM 100 C SPH A 1 44.439 -0.252 29.268 1.00 4.63 C
ATOM 101 C SPH A 1 45.427 -0.569 30.056 1.00 4.40 C
ATOM 102 C SPH A 1 45.530 -0.653 30.009 1.00 4.29 C
ATOM 103 C SPH A 1 45.469 -0.638 30.031 1.00 4.35 C
ATOM 104 C SPH A 1 37.140 -1.952 30.178 1.00 5.28 C
ATOM 105 C SPH A 1 43.495 -1.046 27.807 1.00 3.97 C
ATOM 106 C SPH A 1 44.072 -0.528 28.899 1.00 4.45 C
ATOM 107 C SPH A 1 42.645 -0.490 28.664 1.00 4.80 C
ATOM 108 C SPH A 1 42.508 -0.567 26.924 1.00 3.72 C
ATOM 109 C SPH A 1 41.849 -0.303 28.980 1.00 5.18 C
ATOM 110 C SPH A 1 44.943 0.197 30.480 1.00 5.03 C
ATOM 111 C SPH A 1 38.197 -2.584 29.341 1.00 4.55 C
ATOM 112 C SPH A 1 38.254 -2.568 29.337 1.00 4.56 C
ATOM 113 C SPH A 1 36.986 -2.909 29.169 1.00 4.25 C
ATOM 114 C SPH A 1 36.610 -3.804 28.162 1.00 3.34 C
ATOM 115 C SPH A 1 36.848 -3.473 28.406 1.00 3.60 C
ATOM 116 C SPH A 1 37.299 -2.195 30.100 1.00 5.19 C
ATOM 117 C SPH A 1 37.382 -1.599 30.717 1.00 5.88 C
ATOM 118 C SPH A 1 38.074 -1.431 30.639 1.00 5.91 C
ATOM 119 C SPH A 1 42.496 -0.355 28.781 1.00 4.93 C
ATOM 120 C SPH A 1 42.478 -0.389 28.741 1.00 4.92 C
ATOM 121 C SPH A 1 41.844 -0.193 29.123 1.00 5.24 C
ATOM 122 C SPH A 1 40.520 -2.894 30.133 1.00 4.08 C
ATOM 123 C SPH A 1 40.450 -1.362 29.298 1.00 5.11 C
ATOM 124 C SPH A 1 39.602 -1.212 30.481 1.00 5.77 C
ATOM 125 C SPH A 1 39.855 -1.795 28.449 1.00 4.55 C
ATOM 126 C SPH A 1 39.804 -2.078 28.148 1.00 4.25 C
ATOM 127 C SPH N 14 63.091 -12.641 23.096 1.00 3.38 C
ATOM 128 C SPH N 14 62.704 -12.465 22.466 1.00 3.74 C
ATOM 129 C SPH N 14 60.600 -10.172 23.192 1.00 3.40 C
ATOM 130 C SPH N 14 60.692 -10.435 23.324 1.00 3.26 C
ATOM 131 C SPH N 14 64.302 -5.229 20.025 1.00 4.98 C
ATOM 132 C SPH N 14 63.919 -5.127 19.963 1.00 4.90 C
ATOM 133 C SPH N 14 60.188 -10.149 23.189 1.00 3.24 C
ATOM 134 C SPH N 14 64.775 -13.326 18.359 1.00 3.53 C
ATOM 135 C SPH N 14 59.680 -10.388 19.523 1.00 3.40 C
ATOM 136 C SPH N 14 61.398 -9.424 19.580 1.00 3.26 C
ATOM 137 C SPH N 14 62.971 -5.741 20.292 1.00 4.58 C
ATOM 138 C SPH N 14 59.875 -10.350 19.999 1.00 3.63 C
ATOM 139 C SPH N 14 61.135 -9.614 21.066 1.00 4.21 C
ATOM 140 C SPH N 14 61.258 -9.711 20.955 1.00 4.23 C
ATOM 141 C SPH N 14 62.005 -8.718 20.543 1.00 3.90 C
ATOM 142 C SPH N 14 62.958 -5.734 20.304 1.00 4.57 C
ATOM 143 C SPH N 14 63.242 -12.280 21.712 1.00 4.19 C
ATOM 144 C SPH N 14 64.294 -12.415 21.336 1.00 4.42 C
ATOM 145 C SPH N 14 64.084 -12.580 22.763 1.00 3.64 C
ATOM 146 C SPH N 14 64.473 -12.039 20.922 1.00 4.52 C
ATOM 147 C SPH N 14 62.728 -11.436 21.318 1.00 4.16 C
ATOM 148 C SPH N 14 62.559 -11.321 21.526 1.00 4.01 C
ATOM 149 C SPH N 14 61.451 -11.917 20.466 1.00 3.24 C
ATOM 150 C SPH N 14 60.673 -11.695 20.086 1.00 3.07 C
ATOM 151 C SPH N 14 62.866 -11.652 21.338 1.00 4.20 C
ATOM 152 C SPH N 14 63.993 -11.450 20.904 1.00 4.23 C
ATOM 153 C SPH N 14 62.992 -11.998 21.581 1.00 4.17 C
ATOM 154 C SPH N 14 62.194 -12.987 22.870 1.00 3.23 C
ATOM 155 C SPH N 14 61.821 -14.004 21.841 1.00 3.00 C
ATOM 156 C SPH N 14 61.932 -13.916 21.700 1.00 3.11 C
ATOM 157 C SPH N 14 65.433 -12.765 19.661 1.00 4.45 C
ATOM 158 C SPH N 14 61.867 -6.950 21.018 1.00 3.86 C
ATOM 159 C SPH N 14 61.844 -7.029 20.950 1.00 3.90 C
ATOM 160 C SPH N 14 62.059 -6.603 21.087 1.00 3.86 C
ATOM 161 C SPH N 14 62.612 -5.931 20.773 1.00 4.20 C
ATOM 162 C SPH N 14 62.881 -5.770 20.357 1.00 4.53 C
ATOM 163 C SPH N 14 62.893 -5.717 20.326 1.00 4.54 C
ATOM 164 C SPH N 14 62.313 -5.466 21.048 1.00 3.78 C
ATOM 165 C SPH N 14 62.587 -4.160 20.274 1.00 4.28 C
ATOM 166 C SPH N 14 62.623 -4.192 20.251 1.00 4.32 C
ATOM 167 C SPH N 14 62.722 -4.307 20.150 1.00 4.42 C
ATOM 168 C SPH N 14 63.515 -5.191 19.995 1.00 4.79 C
ATOM 169 C SPH N 14 62.993 -5.720 20.288 1.00 4.59 C
ATOM 170 C SPH N 14 63.772 -4.324 19.746 1.00 4.97 C
ATOM 171 C SPH N 14 62.625 -4.109 20.297 1.00 4.27 C
ATOM 172 C SPH N 14 61.062 -9.952 22.306 1.00 3.70 C
ATOM 173 C SPH N 14 63.068 -12.290 21.765 1.00 4.16 C
ATOM 174 C SPH N 14 58.787 -10.041 19.218 1.00 3.01 C
ATOM 175 C SPH N 14 59.857 -10.338 20.013 1.00 3.63 C
ATOM 176 C SPH N 14 58.900 -10.096 19.290 1.00 3.07 C
ATOM 177 C SPH N 14 59.654 -9.824 22.112 1.00 3.28 C
ATOM 178 C SPH N 14 60.629 -9.584 21.054 1.00 4.01 C
ATOM 179 C SPH N 14 61.886 -6.927 21.802 1.00 3.33 C
ATOM 180 C SPH N 14 59.682 -10.900 19.297 1.00 3.08 C
ATOM 181 C SPH N 14 59.937 -10.958 19.869 1.00 3.32 C
ATOM 182 C SPH K 11 45.689 -0.564 48.672 1.00 3.13 C
ATOM 183 C SPH K 11 47.705 -0.373 44.835 1.00 5.73 C
ATOM 184 C SPH K 11 47.961 -0.582 44.964 1.00 5.45 C
ATOM 185 C SPH K 11 47.873 -3.771 47.039 1.00 3.02 C
ATOM 186 C SPH K 11 46.186 -1.777 47.528 1.00 4.10 C
ATOM 187 C SPH K 11 46.381 -1.354 46.341 1.00 4.80 C
ATOM 188 C SPH K 11 47.401 -4.277 47.594 1.00 3.05 C
ATOM 189 C SPH K 11 45.065 -3.184 48.862 1.00 3.48 C
ATOM 190 C SPH K 11 45.620 -2.203 48.687 1.00 3.39 C
ATOM 191 C SPH K 11 45.827 -1.367 48.742 1.00 3.31 C
ATOM 192 C SPH K 11 44.427 -3.654 49.193 1.00 3.44 C
ATOM 193 C SPH K 11 45.214 -3.301 48.546 1.00 3.72 C
ATOM 194 C SPH K 11 45.743 -3.016 47.690 1.00 4.17 C
ATOM 195 C SPH K 11 45.744 -3.014 47.674 1.00 4.18 C
ATOM 196 C SPH K 11 46.648 -4.107 47.495 1.00 3.40 C
ATOM 197 C SPH K 11 46.793 -4.038 47.587 1.00 3.43 C
ATOM 198 C SPH K 11 46.580 -3.834 47.486 1.00 3.61 C
ATOM 199 C SPH K 11 48.900 -0.627 44.318 1.00 5.33 C
ATOM 200 C SPH K 11 43.847 -3.736 48.322 1.00 3.37 C
ATOM 201 C SPH K 11 43.952 -3.715 48.257 1.00 3.41 C
ATOM 202 C SPH K 11 44.609 -3.393 47.480 1.00 3.76 C
ATOM 203 C SPH K 11 44.018 -3.106 47.068 1.00 3.51 C
ATOM 204 C SPH K 11 44.987 -2.945 46.526 1.00 4.23 C
ATOM 205 C SPH K 11 44.456 -2.972 46.705 1.00 3.86 C
ATOM 206 C SPH K 11 41.715 -4.432 49.185 1.00 3.03 C
ATOM 207 C SPH K 11 45.045 -2.938 46.271 1.00 4.29 C
ATOM 208 C SPH K 11 44.694 -4.264 45.539 1.00 3.34 C
ATOM 209 C SPH K 11 44.361 -3.330 44.587 1.00 4.04 C
ATOM 210 C SPH K 11 45.848 -1.439 48.707 1.00 3.35 C
ATOM 211 C SPH K 11 44.137 -3.269 44.323 1.00 4.09 C
ATOM 212 C SPH K 11 44.292 -2.934 44.367 1.00 4.37 C
ATOM 213 C SPH K 11 44.296 -3.027 44.388 1.00 4.30 C
ATOM 214 C SPH K 11 44.161 -2.938 44.274 1.00 4.35 C
ATOM 215 C SPH K 11 44.069 -3.311 44.282 1.00 4.05 C
ATOM 216 C SPH K 11 45.925 -3.537 48.752 1.00 3.35 C
ATOM 217 C SPH K 11 45.220 -3.304 48.546 1.00 3.72 C
ATOM 218 C SPH K 11 46.260 -3.772 48.995 1.00 3.09 C
ATOM 219 C SPH K 11 45.520 -3.142 48.178 1.00 3.92 C
ATOM 220 C SPH K 11 45.586 -3.110 48.029 1.00 3.99 C
ATOM 221 C SPH K 11 45.255 -3.281 48.495 1.00 3.74 C
ATOM 222 C SPH K 11 44.424 -3.606 49.248 1.00 3.39 C
ATOM 223 C SPH K 11 45.785 -3.087 47.764 1.00 4.10 C
ATOM 224 C SPH K 11 46.275 -3.562 48.454 1.00 3.41 C
ATOM 225 C SPH K 11 47.285 -4.511 47.963 1.00 3.02 C
ATOM 226 C SPH K 11 46.228 -3.216 47.092 1.00 4.06 C
ATOM 227 C SPH K 11 45.865 -2.746 46.974 1.00 4.45 C
ATOM 228 C SPH K 11 45.839 -3.137 47.704 1.00 4.08 C
ATOM 229 C SPH K 11 47.189 -2.584 46.283 1.00 4.01 C
ATOM 230 C SPH K 11 46.929 -0.845 45.363 1.00 5.40 C
ATOM 231 C SPH K 11 47.449 -0.505 44.926 1.00 5.68 C
ATOM 232 C SPH K 11 48.090 -1.197 43.715 1.00 5.10 C
ATOM 233 C SPH K 11 44.509 -4.234 49.708 1.00 3.01 C
ATOM 234 C SPH K 11 44.517 -4.177 49.640 1.00 3.05 C
ATOM 235 C SPH K 11 44.447 -4.211 49.735 1.00 3.02 C
ATOM 236 C SPH K 11 44.438 -3.947 49.460 1.00 3.22 C
ATOM 237 C SPH K 11 43.597 -3.806 48.996 1.00 3.24 C
ATOM 238 C SPH K 11 42.476 -4.265 49.046 1.00 3.03 C
ATOM 239 C SPH K 11 44.305 -3.692 49.147 1.00 3.41 C
ATOM 240 C SPH K 11 47.522 -1.468 43.269 1.00 4.86 C
ATOM 241 C SPH C 3 39.863 -30.374 -25.446 1.00 5.23 C
ATOM 242 C SPH C 3 40.045 -30.570 -25.409 1.00 5.20 C
ATOM 243 C SPH C 3 39.887 -28.671 -24.573 1.00 4.21 C
ATOM 244 C SPH C 3 41.274 -30.346 -24.383 1.00 3.92 C
ATOM 245 C SPH C 3 39.911 -28.166 -25.655 1.00 4.45 C
ATOM 246 C SPH C 3 40.291 -27.464 -26.661 1.00 4.65 C
ATOM 247 C SPH C 3 40.565 -25.792 -26.436 1.00 3.73 C
ATOM 248 C SPH C 3 40.289 -27.401 -26.803 1.00 4.71 C
ATOM 249 C SPH C 3 41.747 -35.420 -23.459 1.00 3.87 C
ATOM 250 C SPH C 3 41.457 -35.046 -24.169 1.00 4.57 C
ATOM 251 C SPH C 3 41.312 -34.198 -23.591 1.00 4.16 C
ATOM 252 C SPH C 3 42.070 -33.601 -22.910 1.00 3.32 C
ATOM 253 C SPH C 3 40.282 -27.462 -26.774 1.00 4.72 C
ATOM 254 C SPH C 3 40.282 -27.472 -26.749 1.00 4.71 C
ATOM 255 C SPH C 3 40.631 -32.620 -23.522 1.00 4.12 C
ATOM 256 C SPH C 3 40.441 -33.858 -22.956 1.00 3.72 C
ATOM 257 C SPH C 3 41.158 -35.354 -24.094 1.00 4.48 C
ATOM 258 C SPH C 3 40.634 -34.012 -23.197 1.00 3.90 C
ATOM 259 C SPH C 3 40.292 -33.915 -22.156 1.00 3.11 C
ATOM 260 C SPH C 3 39.237 -29.255 -23.027 1.00 3.35 C
ATOM 261 C SPH C 3 39.259 -30.290 -22.934 1.00 3.55 C
ATOM 262 C SPH C 3 39.303 -28.905 -23.567 1.00 3.67 C
ATOM 263 C SPH C 3 39.510 -30.240 -24.688 1.00 4.68 C
ATOM 264 C SPH C 3 39.303 -30.541 -22.470 1.00 3.37 C
ATOM 265 C SPH C 3 40.570 -31.765 -22.860 1.00 3.74 C
ATOM 266 C SPH C 3 39.770 -31.114 -23.725 1.00 4.17 C
ATOM 267 C SPH C 3 40.311 -31.624 -23.768 1.00 4.29 C
ATOM 268 C SPH C 3 39.587 -28.044 -23.654 1.00 3.66 C
ATOM 269 C SPH C 3 39.610 -30.366 -24.950 1.00 4.90 C
ATOM 270 C SPH C 3 40.320 -31.358 -24.335 1.00 4.55 C
ATOM 271 C SPH C 3 40.118 -27.097 -27.710 1.00 5.13 C
ATOM 272 C SPH C 3 39.772 -27.797 -27.988 1.00 5.72 C
ATOM 273 C SPH C 3 39.727 -27.821 -28.230 1.00 5.88 C
ATOM 274 C SPH C 3 40.079 -27.173 -27.599 1.00 5.13 C
ATOM 275 C SPH C 3 39.842 -27.611 -27.934 1.00 5.58 C
ATOM 276 C SPH C 3 39.787 -28.195 -24.122 1.00 3.91 C
ATOM 277 C SPH C 3 39.859 -27.918 -27.636 1.00 5.54 C
ATOM 278 C SPH C 3 39.930 -28.047 -27.050 1.00 5.21 C
ATOM 279 C SPH C 3 40.747 -32.882 -23.627 1.00 4.17 C
ATOM 280 C SPH C 3 41.041 -34.125 -23.758 1.00 4.35 C
ATOM 281 C SPH C 3 40.400 -26.224 -26.843 1.00 4.16 C
ATOM 282 C SPH H 8 55.592 -19.981 57.858 1.00 4.06 C
ATOM 283 C SPH H 8 55.292 -19.184 57.522 1.00 3.59 C
ATOM 284 C SPH H 8 53.956 -21.999 57.050 1.00 3.43 C
ATOM 285 C SPH H 8 55.277 -21.566 57.889 1.00 4.36 C
ATOM 286 C SPH H 8 56.229 -19.206 58.857 1.00 3.32 C
ATOM 287 C SPH H 8 55.912 -19.486 58.544 1.00 3.60 C
ATOM 288 C SPH H 8 56.117 -21.060 57.051 1.00 4.10 C
ATOM 289 C SPH H 8 56.711 -20.311 56.650 1.00 4.01 C
ATOM 290 C SPH H 8 55.727 -21.518 56.642 1.00 3.66 C
ATOM 291 C SPH H 8 55.097 -20.738 58.359 1.00 4.23 C
ATOM 292 C SPH H 8 57.566 -20.220 56.328 1.00 3.89 C
ATOM 293 C SPH H 8 58.142 -20.994 56.327 1.00 3.70 C
ATOM 294 C SPH H 8 58.145 -21.006 56.329 1.00 3.70 C
ATOM 295 C SPH H 8 54.322 -20.836 58.886 1.00 3.94 C
ATOM 296 C SPH H 8 54.939 -21.115 58.481 1.00 4.35 C
ATOM 297 C SPH H 8 54.753 -21.050 58.544 1.00 4.28 C
ATOM 298 C SPH H 8 54.916 -20.821 58.443 1.00 4.21 C
ATOM 299 C SPH H 8 53.196 -21.026 58.759 1.00 3.49 C
ATOM 300 C SPH H 8 52.890 -20.918 58.740 1.00 3.28 C
ATOM 301 C SPH H 8 52.460 -21.225 58.588 1.00 3.10 C
ATOM 302 C SPH H 8 59.266 -20.959 55.154 1.00 3.52 C
ATOM 303 C SPH H 8 59.204 -20.871 55.182 1.00 3.53 C
ATOM 304 C SPH H 8 59.228 -21.396 55.370 1.00 3.47 C
ATOM 305 C SPH H 8 59.161 -21.407 55.444 1.00 3.46 C
ATOM 306 C SPH H 8 59.388 -20.794 54.326 1.00 3.32 C
ATOM 307 C SPH H 8 59.438 -20.869 54.309 1.00 3.32 C
ATOM 308 C SPH H 8 59.554 -21.649 53.808 1.00 3.01 C
ATOM 309 C SPH H 8 57.051 -23.835 58.551 1.00 3.86 C
ATOM 310 C SPH H 8 56.266 -24.708 59.402 1.00 4.40 C
ATOM 311 C SPH H 8 55.882 -23.080 58.411 1.00 4.11 C
ATOM 312 C SPH H 8 55.472 -24.903 58.461 1.00 3.57 C
ATOM 313 C SPH H 8 55.989 -25.022 59.151 1.00 4.13 C
ATOM 314 C SPH H 8 55.583 -23.272 58.094 1.00 3.81 C
ATOM 315 C SPH H 8 55.702 -23.030 58.168 1.00 3.98 C
ATOM 316 C SPH H 8 55.488 -25.737 57.928 1.00 3.05 C
ATOM 317 C SPH H 8 55.556 -25.855 57.949 1.00 3.06 C
ATOM 318 C SPH H 8 53.843 -20.972 59.063 1.00 3.83 C
ATOM 319 C SPH H 8 55.237 -18.972 57.377 1.00 3.48 C
ATOM 320 C SPH H 8 55.279 -18.506 56.685 1.00 3.25 C
ATOM 321 C SPH H 8 55.243 -18.988 57.482 1.00 3.48 C
ATOM 322 C SPH H 8 53.580 -20.332 59.234 1.00 3.30 C
ATOM 323 C SPH H 8 53.301 -20.463 59.332 1.00 3.31 C
ATOM 324 C SPH H 8 56.048 -20.125 59.559 1.00 3.05 C
ATOM 325 C SPH H 8 56.879 -18.516 55.160 1.00 3.22 C
ATOM 326 C SPH H 8 54.942 -21.112 58.480 1.00 4.35 C
ATOM 327 C SPH H 8 56.815 -18.928 55.242 1.00 3.45 C
ATOM 328 C SPH H 8 55.794 -18.812 55.900 1.00 3.40 C
ATOM 329 C SPH H 8 56.644 -18.727 55.177 1.00 3.40 C
ATOM 330 C SPH H 8 56.098 -20.268 57.070 1.00 4.10 C
ATOM 331 C SPH H 8 57.175 -19.695 55.708 1.00 3.70 C
ATOM 332 C SPH H 8 58.509 -23.132 57.667 1.00 3.38 C
ATOM 333 C SPH H 8 55.685 -21.321 57.376 1.00 4.25 C
ATOM 334 C SPH H 8 55.757 -21.240 57.297 1.00 4.23 C
ATOM 335 C SPH H 8 55.690 -21.303 57.266 1.00 4.19 C
ATOM 336 C SPH H 8 57.370 -23.651 58.408 1.00 3.74 C
ATOM 337 C SPH H 8 55.684 -22.451 58.153 1.00 4.18 C
ATOM 338 C SPH H 8 55.690 -22.466 58.162 1.00 4.18 C
ATOM 339 C SPH H 8 57.698 -20.137 56.183 1.00 3.86 C
ATOM 340 C SPH H 8 58.806 -22.345 57.026 1.00 3.35 C
ATOM 341 C SPH H 8 60.397 -23.016 56.532 1.00 3.03 C
ATOM 342 C SPH H 8 59.376 -23.175 57.648 1.00 3.40 C
ATOM 343 C SPH H 8 59.932 -23.718 58.275 1.00 3.59 C
ATOM 344 C SPH H 8 54.273 -21.071 58.435 1.00 3.97 C
ATOM 345 C SPH H 8 53.722 -21.885 57.176 1.00 3.32 C
ATOM 346 C SPH H 8 54.327 -21.000 58.867 1.00 4.05 C
ATOM 347 C SPH H 8 57.192 -19.489 54.993 1.00 3.36 C
ATOM 348 C SPH H 8 57.298 -19.595 54.918 1.00 3.33 C
ATOM 349 C SPH H 8 57.240 -19.581 55.022 1.00 3.38 C
ATOM 350 C SPH H 8 58.383 -20.505 55.880 1.00 3.67 C
ATOM 351 C SPH H 8 54.942 -21.118 58.477 1.00 4.35 C
ATOM 352 C SPH H 8 55.096 -18.142 56.273 1.00 3.06 C
ATOM 353 C SPH H 8 55.610 -18.452 55.499 1.00 3.27 C
ATOM 354 C SPH H 8 56.078 -18.135 54.706 1.00 3.24 C
ATOM 355 C SPH E 5 40.005 -36.482 -15.941 1.00 3.24 C
ATOM 356 C SPH E 5 40.289 -36.030 -15.521 1.00 3.49 C
ATOM 357 C SPH E 5 40.269 -30.933 -15.531 1.00 4.08 C
ATOM 358 C SPH E 5 40.268 -30.949 -15.547 1.00 4.08 C
ATOM 359 C SPH E 5 40.304 -32.142 -15.930 1.00 4.14 C
ATOM 360 C SPH E 5 40.315 -32.262 -15.915 1.00 4.13 C
ATOM 361 C SPH E 5 40.482 -33.509 -15.373 1.00 3.88 C
ATOM 362 C SPH E 5 41.368 -33.248 -15.981 1.00 3.69 C
ATOM 363 C SPH E 5 42.628 -31.123 -16.007 1.00 3.07 C
ATOM 364 C SPH E 5 41.508 -30.618 -15.399 1.00 3.32 C
ATOM 365 C SPH E 5 41.890 -30.923 -15.757 1.00 3.30 C
ATOM 366 C SPH E 5 42.290 -31.107 -15.869 1.00 3.19 C
ATOM 367 C SPH E 5 39.149 -28.530 -17.777 1.00 3.03 C
ATOM 368 C SPH E 5 39.140 -30.540 -18.540 1.00 3.11 C
ATOM 369 C SPH E 5 39.163 -30.838 -17.573 1.00 3.59 C
ATOM 370 C SPH E 5 39.173 -28.905 -16.777 1.00 3.58 C
ATOM 371 C SPH E 5 39.193 -30.439 -16.060 1.00 4.33 C
ATOM 372 C SPH E 5 42.999 -32.948 -16.404 1.00 3.33 C
ATOM 373 C SPH E 5 42.832 -32.802 -16.408 1.00 3.36 C
ATOM 374 C SPH E 5 42.581 -32.444 -16.377 1.00 3.38 C
ATOM 375 C SPH E 5 39.473 -31.772 -16.838 1.00 3.93 C
ATOM 376 C SPH E 5 39.542 -31.828 -16.658 1.00 4.00 C
ATOM 377 C SPH E 5 39.195 -30.432 -16.068 1.00 4.33 C
ATOM 378 C SPH E 5 38.854 -34.383 -15.244 1.00 3.53 C
ATOM 379 C SPH E 5 39.441 -34.277 -15.343 1.00 3.69 C
ATOM 380 C SPH E 5 39.445 -34.276 -15.343 1.00 3.69 C
ATOM 381 C SPH E 5 39.597 -31.850 -16.270 1.00 4.21 C
ATOM 382 C SPH E 5 39.269 -30.486 -16.010 1.00 4.31 C
ATOM 383 C SPH E 5 38.080 -31.460 -16.263 1.00 4.09 C
ATOM 384 C SPH E 5 39.170 -30.562 -16.098 1.00 4.33 C
ATOM 385 C SPH E 5 40.029 -32.058 -16.072 1.00 4.15 C
ATOM 386 C SPH E 5 38.935 -31.300 -16.410 1.00 4.31 C
ATOM 387 C SPH E 5 39.039 -31.257 -16.415 1.00 4.34 C
ATOM 388 C SPH E 5 39.080 -31.328 -16.414 1.00 4.33 C
ATOM 389 C SPH E 5 42.409 -32.430 -16.304 1.00 3.43 C
ATOM 390 C SPH E 5 42.547 -32.876 -16.268 1.00 3.43 C
ATOM 391 C SPH E 5 42.624 -33.058 -16.213 1.00 3.41 C
ATOM 392 C SPH E 5 40.615 -33.704 -15.346 1.00 3.85 C
ATOM 393 C SPH E 5 41.637 -34.219 -16.138 1.00 3.29 C
ATOM 394 C SPH E 5 41.462 -33.504 -15.903 1.00 3.67 C
ATOM 395 C SPH E 5 41.994 -33.446 -15.993 1.00 3.50 C
ATOM 396 C SPH E 5 41.533 -34.895 -16.173 1.00 3.10 C
ATOM 397 C SPH E 5 40.332 -35.979 -15.510 1.00 3.49 C
ATOM 398 C SPH E 5 40.151 -35.727 -15.344 1.00 3.59 C
ATOM 399 C SPH E 5 40.241 -34.755 -15.253 1.00 3.65 C
ATOM 400 C SPH E 5 39.505 -28.345 -16.263 1.00 3.25 C
ATOM 401 C SPH E 5 39.750 -28.791 -15.927 1.00 3.21 C
ATOM 402 C SPH E 5 39.138 -28.885 -16.678 1.00 3.62 C
ATOM 403 C SPH E 5 37.084 -31.721 -17.441 1.00 3.23 C
ATOM 404 C SPH E 5 37.254 -31.727 -17.204 1.00 3.40 C
ATOM 405 C SPH E 5 39.489 -31.894 -16.971 1.00 3.79 C
ATOM 406 C SPH E 5 40.127 -35.755 -15.350 1.00 3.59 C
ATOM 407 C SPH E 5 39.458 -29.555 -15.855 1.00 3.74 C
ATOM 408 C SPH E 5 36.983 -28.556 -15.221 1.00 3.98 C
ATOM 409 C SPH E 5 39.288 -28.573 -16.333 1.00 3.47 C
ATOM 410 C SPH E 5 39.049 -28.999 -16.347 1.00 3.79 C
ATOM 411 C SPH E 5 39.076 -29.712 -16.067 1.00 4.07 C
ATOM 412 C SPH E 5 37.157 -28.779 -15.238 1.00 3.97 C
ATOM 413 C SPH E 5 37.610 -29.083 -15.399 1.00 3.90 C
ATOM 414 C SPH E 5 36.280 -31.957 -16.078 1.00 4.03 C
ATOM 415 C SPH E 5 36.432 -31.788 -16.164 1.00 4.05 C
ATOM 416 C SPH E 5 37.295 -28.821 -15.102 1.00 3.83 C
ATOM 417 C SPH E 5 37.387 -28.874 -14.952 1.00 3.68 C
ATOM 418 C SPH E 5 39.148 -30.282 -16.000 1.00 4.30 C
ATOM 419 C SPH E 5 39.524 -30.391 -14.247 1.00 3.10 C
ATOM 420 C SPH E 5 39.698 -30.535 -15.673 1.00 4.13 C
ATOM 421 C SPH E 5 39.355 -30.423 -15.875 1.00 4.25 C
ATOM 422 C SPH E 5 40.349 -30.723 -14.834 1.00 3.69 C
ATOM 423 C SPH E 5 40.432 -30.719 -14.227 1.00 3.36 C
ATOM 424 C SPH E 5 39.373 -34.788 -15.395 1.00 3.57 C
ATOM 425 C SPH E 5 39.616 -35.686 -15.427 1.00 3.53 C
ATOM 426 C SPH E 5 39.619 -36.296 -15.895 1.00 3.24 C
ATOM 427 C SPH L 12 47.164 -17.905 2.116 1.00 3.93 C
ATOM 428 C SPH L 12 47.360 -17.898 2.487 1.00 4.10 C
ATOM 429 C SPH L 12 47.633 -17.888 4.154 1.00 4.30 C
ATOM 430 C SPH L 12 47.967 -19.235 2.274 1.00 3.74 C
ATOM 431 C SPH L 12 47.804 -19.041 2.307 1.00 3.83 C
ATOM 432 C SPH L 12 47.716 -18.409 2.811 1.00 4.11 C
ATOM 433 C SPH L 12 46.145 -17.030 3.159 1.00 3.55 C
ATOM 434 C SPH L 12 45.777 -19.111 6.414 1.00 3.11 C
ATOM 435 C SPH L 12 46.726 -17.367 2.996 1.00 3.88 C
ATOM 436 C SPH L 12 46.951 -17.669 2.794 1.00 4.01 C
ATOM 437 C SPH L 12 46.644 -17.363 2.928 1.00 3.84 C
ATOM 438 C SPH L 12 46.926 -17.654 2.790 1.00 4.00 C
ATOM 439 C SPH L 12 47.482 -18.090 3.269 1.00 4.22 C
ATOM 440 C SPH L 12 46.147 -17.197 2.450 1.00 3.49 C
ATOM 441 C SPH L 12 46.522 -17.486 2.473 1.00 3.70 C
ATOM 442 C SPH L 12 46.941 -17.774 2.313 1.00 3.87 C
ATOM 443 C SPH L 12 47.368 -17.895 2.515 1.00 4.11 C
ATOM 444 C SPH L 12 47.525 -18.123 2.566 1.00 4.09 C
ATOM 445 C SPH L 12 46.317 -19.271 6.121 1.00 3.36 C
ATOM 446 C SPH L 12 45.834 -18.949 6.393 1.00 3.10 C
ATOM 447 C SPH L 12 47.064 -15.722 5.228 1.00 3.00 C
ATOM 448 C SPH L 12 46.798 -16.949 2.864 1.00 3.47 C
ATOM 449 C SPH L 12 46.616 -17.160 3.640 1.00 3.73 C
ATOM 450 C SPH L 12 47.741 -17.947 4.202 1.00 4.27 C
ATOM 451 C SPH L 12 46.736 -17.372 2.999 1.00 3.88 C
ATOM 452 C SPH L 12 47.220 -17.741 2.940 1.00 4.17 C
ATOM 453 C SPH L 12 45.929 -19.009 6.311 1.00 3.17 C
ATOM 454 C SPH L 12 47.262 -17.759 2.931 1.00 4.19 C
ATOM 455 C SPH L 12 46.384 -19.199 6.076 1.00 3.39 C
ATOM 456 C SPH L 12 47.268 -17.769 2.976 1.00 4.19 C
ATOM 457 C SPH L 12 46.929 -17.265 4.293 1.00 3.90 C
ATOM 458 C SPH L 12 46.740 -17.232 4.422 1.00 3.75 C
ATOM 459 C SPH L 12 48.590 -18.892 3.155 1.00 3.88 C
ATOM 460 C SPH L 12 47.143 -19.534 6.438 1.00 3.14 C
ATOM 461 C SPH L 12 46.834 -19.426 6.267 1.00 3.28 C
ATOM 462 C SPH L 12 47.094 -19.482 6.418 1.00 3.20 C
ATOM 463 C SPH L 12 46.925 -19.218 6.130 1.00 3.38 C
ATOM 464 C SPH L 12 47.016 -19.209 6.158 1.00 3.37 C
ATOM 465 C SPH L 12 47.129 -18.987 5.792 1.00 3.44 C
ATOM 466 C SPH L 12 47.599 -18.130 4.520 1.00 4.06 C
ATOM 467 C SPH L 12 47.623 -17.867 4.151 1.00 4.30 C
ATOM 468 C SPH L 12 47.622 -17.728 4.163 1.00 4.25 C
ATOM 469 C SPH L 12 47.621 -17.901 4.176 1.00 4.29 C
ATOM 470 C SPH L 12 51.080 -18.947 2.904 1.00 3.03 C
ATOM 471 C SPH L 12 51.081 -18.960 3.057 1.00 3.08 C
ATOM 472 C SPH L 12 48.612 -19.707 2.422 1.00 3.59 C
ATOM 473 C SPH L 12 47.578 -17.777 4.125 1.00 4.29 C
ATOM 474 C SPH L 12 48.771 -19.520 2.739 1.00 3.64 C
ATOM 475 C SPH L 12 46.310 -19.491 6.273 1.00 3.27 C
ATOM 476 C SPH L 12 51.999 -18.064 4.205 1.00 3.02 C
ATOM 477 C SPH L 12 51.166 -18.899 3.394 1.00 3.13 C
ATOM 478 C SPH L 12 50.372 -19.039 3.253 1.00 3.27 C
ATOM 479 C SPH L 12 49.472 -19.718 3.417 1.00 3.29 C
ATOM 480 C SPH L 12 47.982 -18.145 4.107 1.00 4.14 C
ATOM 481 C SPH L 12 48.248 -18.419 3.843 1.00 4.00 C
ATOM 482 C SPH L 12 48.032 -18.365 4.243 1.00 3.94 C
ATOM 483 C SPH L 12 49.005 -19.041 3.245 1.00 3.78 C
ATOM 484 C SPH L 12 49.742 -19.090 3.201 1.00 3.48 C
ATOM 485 C SPH L 12 49.173 -19.219 3.186 1.00 3.70 C
ATOM 486 C SPH L 12 45.810 -19.109 6.389 1.00 3.13 C
ATOM 487 C SPH L 12 45.327 -16.869 3.403 1.00 3.03 C
ATOM 488 C SPH L 12 47.696 -19.422 2.177 1.00 3.58 C
ATOM 489 C SPH L 12 46.115 -17.023 3.146 1.00 3.54 C
ATOM 490 C SPH L 12 46.084 -18.311 2.905 1.00 3.02 C
ATOM 491 C SPH L 12 47.393 -18.301 1.936 1.00 3.85 C
ATOM 492 C SPH L 12 47.425 -18.155 2.215 1.00 3.96 C
ATOM 493 C SPH L 12 47.432 -17.790 2.458 1.00 4.00 C
ATOM 494 C SPH L 12 46.963 -17.905 0.393 1.00 3.10 C
ATOM 495 C SPH L 12 47.213 -18.198 1.762 1.00 3.78 C
ATOM 496 C SPH L 12 46.905 -17.496 0.979 1.00 3.23 C
ATOM 497 C SPH I 9 59.862 -20.583 14.627 1.00 3.12 C
ATOM 498 C SPH I 9 60.260 -20.561 14.449 1.00 3.32 C
ATOM 499 C SPH I 9 59.843 -19.243 11.054 1.00 3.31 C
ATOM 500 C SPH I 9 59.378 -19.720 11.268 1.00 3.06 C
ATOM 501 C SPH I 9 60.477 -24.755 16.663 1.00 3.46 C
ATOM 502 C SPH I 9 60.716 -25.430 16.500 1.00 3.79 C
ATOM 503 C SPH I 9 60.749 -26.323 16.319 1.00 4.15 C
ATOM 504 C SPH I 9 61.181 -25.723 15.211 1.00 4.10 C
ATOM 505 C SPH I 9 61.383 -25.866 15.515 1.00 4.35 C
ATOM 506 C SPH I 9 61.468 -25.697 15.381 1.00 4.36 C
ATOM 507 C SPH I 9 62.347 -21.475 17.866 1.00 3.01 C
ATOM 508 C SPH I 9 60.546 -22.888 14.357 1.00 3.48 C
ATOM 509 C SPH I 9 61.404 -26.674 15.887 1.00 4.40 C
ATOM 510 C SPH I 9 60.262 -21.338 13.736 1.00 3.78 C
ATOM 511 C SPH I 9 60.597 -21.865 13.859 1.00 3.80 C
ATOM 512 C SPH I 9 60.340 -21.368 13.311 1.00 3.86 C
ATOM 513 C SPH I 9 61.187 -26.049 15.845 1.00 4.29 C
ATOM 514 C SPH I 9 61.089 -25.052 16.118 1.00 3.91 C
ATOM 515 C SPH I 9 61.216 -24.489 15.950 1.00 3.90 C
ATOM 516 C SPH I 9 60.572 -21.024 12.437 1.00 3.93 C
ATOM 517 C SPH I 9 60.237 -20.754 14.389 1.00 3.42 C
ATOM 518 C SPH I 9 61.977 -23.496 15.014 1.00 4.36 C
ATOM 519 C SPH I 9 61.648 -24.080 15.225 1.00 4.24 C
ATOM 520 C SPH I 9 61.984 -22.578 16.144 1.00 3.79 C
ATOM 521 C SPH I 9 61.977 -22.579 16.161 1.00 3.78 C
ATOM 522 C SPH I 9 63.056 -21.752 17.032 1.00 3.37 C
ATOM 523 C SPH I 9 62.760 -21.761 17.333 1.00 3.30 C
ATOM 524 C SPH I 9 62.495 -21.949 16.858 1.00 3.49 C
ATOM 525 C SPH I 9 62.495 -21.948 16.861 1.00 3.49 C
ATOM 526 C SPH I 9 60.914 -20.078 11.545 1.00 4.02 C
ATOM 527 C SPH I 9 60.253 -21.106 12.421 1.00 3.78 C
ATOM 528 C SPH I 9 61.607 -19.661 10.749 1.00 4.17 C
ATOM 529 C SPH I 9 60.930 -20.020 11.516 1.00 4.02 C
ATOM 530 C SPH I 9 61.681 -19.871 10.825 1.00 4.22 C
ATOM 531 C SPH I 9 60.873 -19.674 11.337 1.00 3.95 C
ATOM 532 C SPH I 9 60.244 -20.399 11.667 1.00 3.64 C
ATOM 533 C SPH I 9 59.886 -21.328 12.797 1.00 3.63 C
ATOM 534 C SPH J 10 39.862 -13.634 -2.164 1.00 4.43 C
ATOM 535 C SPH J 10 40.077 -13.894 -1.950 1.00 4.28 C
ATOM 536 C SPH J 10 39.980 -13.739 -2.040 1.00 4.36 C
ATOM 537 C SPH J 10 40.164 -13.989 -1.904 1.00 4.20 C
ATOM 538 C SPH J 10 41.503 -14.743 -1.739 1.00 3.19 C
ATOM 539 C SPH J 10 43.249 -15.096 0.841 1.00 3.10 C
ATOM 540 C SPH J 10 41.212 -14.785 1.933 1.00 3.81 C
ATOM 541 C SPH J 10 42.048 -15.163 2.095 1.00 3.65 C
ATOM 542 C SPH J 10 43.390 -15.270 0.922 1.00 3.04 C
ATOM 543 C SPH J 10 42.911 -15.239 1.381 1.00 3.35 C
ATOM 544 C SPH J 10 42.743 -15.559 1.981 1.00 3.46 C
ATOM 545 C SPH J 10 42.808 -15.370 1.810 1.00 3.49 C
ATOM 546 C SPH J 10 43.636 -15.891 2.131 1.00 3.13 C
ATOM 547 C SPH J 10 39.255 -13.415 3.015 1.00 4.17 C
ATOM 548 C SPH J 10 39.521 -13.807 3.034 1.00 4.05 C
ATOM 549 C SPH J 10 39.007 -14.199 3.336 1.00 3.80 C
ATOM 550 C SPH J 10 40.386 -14.113 3.778 1.00 3.30 C
ATOM 551 C SPH J 10 42.765 -14.935 1.135 1.00 3.41 C
ATOM 552 C SPH J 10 41.107 -13.983 1.030 1.00 4.04 C
ATOM 553 C SPH J 10 42.923 -13.541 1.333 1.00 3.03 C
ATOM 554 C SPH J 10 42.383 -14.661 1.397 1.00 3.66 C
ATOM 555 C SPH J 10 38.152 -14.341 3.753 1.00 3.71 C
ATOM 556 C SPH J 10 38.851 -14.217 3.397 1.00 3.78 C
ATOM 557 C SPH J 10 39.504 -14.709 2.851 1.00 3.43 C
ATOM 558 C SPH J 10 39.008 -14.282 3.317 1.00 3.74 C
ATOM 559 C SPH J 10 39.591 -12.071 3.845 1.00 3.56 C
ATOM 560 C SPH J 10 39.289 -12.903 3.410 1.00 3.95 C
ATOM 561 C SPH J 10 39.929 -14.405 -2.072 1.00 4.00 C
ATOM 562 C SPH J 10 40.123 -13.965 -1.904 1.00 4.24 C
ATOM 563 C SPH J 10 40.349 -14.315 2.301 1.00 3.87 C
ATOM 564 C SPH J 10 40.857 -14.370 1.566 1.00 3.98 C
ATOM 565 C SPH J 10 41.075 -13.976 1.033 1.00 4.05 C
ATOM 566 C SPH J 10 40.873 -14.027 1.160 1.00 4.08 C
ATOM 567 C SPH J 10 41.288 -12.685 -0.299 1.00 3.18 C
ATOM 568 C SPH J 10 40.826 -12.554 -1.084 1.00 3.49 C
ATOM 569 C SPH J 10 39.880 -13.219 -1.536 1.00 4.37 C
ATOM 570 C SPH J 10 41.075 -13.969 1.001 1.00 4.04 C
ATOM 571 C SPH J 10 40.743 -13.881 0.446 1.00 4.01 C
ATOM 572 C SPH J 10 42.492 -14.963 1.714 1.00 3.62 C
ATOM 573 C SPH J 10 42.126 -15.166 2.073 1.00 3.64 C
ATOM 574 C SPH J 10 42.358 -15.508 2.174 1.00 3.53 C
ATOM 575 C SPH J 10 42.116 -15.211 2.110 1.00 3.63 C
ATOM 576 C SPH M 13 43.344 -28.756 11.781 1.00 3.60 C
ATOM 577 C SPH M 13 44.065 -28.622 11.562 1.00 3.59 C
ATOM 578 C SPH M 13 45.442 -28.128 10.773 1.00 3.71 C
ATOM 579 C SPH M 13 44.743 -27.599 11.417 1.00 3.33 C
ATOM 580 C SPH M 13 45.063 -27.607 11.196 1.00 3.42 C
ATOM 581 C SPH M 13 47.429 -29.183 9.506 1.00 4.00 C
ATOM 582 C SPH M 13 42.629 -30.100 12.135 1.00 4.50 C
ATOM 583 C SPH M 13 42.492 -29.708 12.130 1.00 4.27 C
ATOM 584 C SPH M 13 48.338 -26.774 7.400 1.00 3.04 C
ATOM 585 C SPH M 13 42.980 -30.298 12.057 1.00 4.58 C
ATOM 586 C SPH M 13 47.117 -25.789 10.001 1.00 3.58 C
ATOM 587 C SPH M 13 47.207 -25.904 9.853 1.00 3.65 C
ATOM 588 C SPH M 13 46.300 -27.410 10.733 1.00 3.73 C
ATOM 589 C SPH M 13 46.449 -27.935 10.412 1.00 4.02 C
ATOM 590 C SPH M 13 46.912 -27.229 9.949 1.00 3.83 C
ATOM 591 C SPH M 13 46.844 -28.675 10.332 1.00 4.21 C
ATOM 592 C SPH M 13 46.979 -28.620 10.233 1.00 4.17 C
ATOM 593 C SPH M 13 46.291 -24.005 9.761 1.00 3.02 C
ATOM 594 C SPH M 13 45.889 -28.310 10.484 1.00 3.96 C
ATOM 595 C SPH M 13 48.077 -25.361 8.757 1.00 3.14 C
ATOM 596 C SPH M 13 47.632 -25.543 8.744 1.00 3.45 C
ATOM 597 C SPH M 13 48.162 -25.742 8.019 1.00 3.18 C
ATOM 598 C SPH M 13 48.427 -25.712 7.737 1.00 3.02 C
ATOM 599 C SPH M 13 47.754 -25.710 8.362 1.00 3.39 C
ATOM 600 C SPH M 13 47.660 -25.524 8.238 1.00 3.23 C
ATOM 601 C SPH M 13 47.632 -25.574 8.689 1.00 3.45 C
ATOM 602 C SPH M 13 46.290 -23.992 9.739 1.00 3.02 C
ATOM 603 C SPH M 13 47.007 -25.187 9.189 1.00 3.31 C
ATOM 604 C SPH M 13 47.598 -25.561 8.766 1.00 3.47 C
ATOM 605 C SPH M 13 47.142 -26.414 9.248 1.00 3.61 C
ATOM 606 C SPH M 13 47.657 -26.365 8.209 1.00 3.37 C
ATOM 607 C SPH M 13 47.273 -25.787 9.315 1.00 3.61 C
ATOM 608 C SPH M 13 48.283 -29.307 9.043 1.00 3.46 C
ATOM 609 C SPH M 13 47.921 -26.840 7.826 1.00 3.27 C
ATOM 610 C SPH M 13 48.286 -26.768 7.555 1.00 3.13 C
ATOM 611 C SPH M 13 48.368 -25.932 7.784 1.00 3.08 C
ATOM 612 C SPH F 6 42.777 -22.067 32.011 1.00 3.36 C
ATOM 613 C SPH F 6 45.675 -21.323 34.646 1.00 3.49 C
ATOM 614 C SPH F 6 45.356 -21.962 31.550 1.00 3.97 C
ATOM 615 C SPH F 6 45.416 -21.889 31.515 1.00 3.93 C
ATOM 616 C SPH F 6 47.030 -23.164 32.005 1.00 4.34 C
ATOM 617 C SPH F 6 46.806 -22.373 32.749 1.00 4.60 C
ATOM 618 C SPH F 6 45.380 -22.313 32.654 1.00 4.02 C
ATOM 619 C SPH F 6 46.423 -22.376 32.361 1.00 4.47 C
ATOM 620 C SPH F 6 46.866 -22.082 32.661 1.00 4.39 C
ATOM 621 C SPH F 6 46.838 -21.334 32.253 1.00 3.84 C
ATOM 622 C SPH F 6 43.105 -22.474 32.733 1.00 3.10 C
ATOM 623 C SPH F 6 43.882 -22.267 32.400 1.00 3.49 C
ATOM 624 C SPH F 6 45.336 -22.283 33.161 1.00 3.96 C
ATOM 625 C SPH F 6 44.755 -22.188 32.552 1.00 3.83 C
ATOM 626 C SPH F 6 44.329 -22.019 32.217 1.00 3.72 C
ATOM 627 C SPH F 6 46.029 -22.267 34.031 1.00 4.25 C
ATOM 628 C SPH F 6 48.269 -20.640 32.056 1.00 3.09 C
ATOM 629 C SPH F 6 48.445 -22.423 33.042 1.00 4.49 C
ATOM 630 C SPH F 6 48.214 -20.468 31.956 1.00 3.00 C
ATOM 631 C SPH F 6 45.733 -22.688 31.031 1.00 3.53 C
ATOM 632 C SPH F 6 44.931 -21.966 31.276 1.00 3.75 C
ATOM 633 C SPH F 6 46.269 -23.744 30.535 1.00 3.28 C
ATOM 634 C SPH F 6 46.294 -23.527 30.666 1.00 3.40 C
ATOM 635 C SPH F 6 44.344 -21.864 31.209 1.00 3.65 C
ATOM 636 C SPH F 6 44.579 -21.881 31.250 1.00 3.70 C
ATOM 637 C SPH F 6 44.350 -21.836 31.170 1.00 3.63 C
ATOM 638 C SPH F 6 46.586 -20.699 31.675 1.00 3.41 C
ATOM 639 C SPH F 6 43.391 -21.842 31.865 1.00 3.52 C
ATOM 640 C SPH F 6 42.316 -21.472 31.768 1.00 3.07 C
ATOM 641 C SPH F 6 42.600 -21.672 31.916 1.00 3.25 C
ATOM 642 C SPH F 6 43.969 -21.260 30.723 1.00 3.18 C
ATOM 643 C SPH F 6 45.095 -21.826 31.334 1.00 3.78 C
ATOM 644 C SPH F 6 44.003 -21.305 30.768 1.00 3.22 C
ATOM 645 C SPH F 6 44.994 -21.918 31.367 1.00 3.83 C
ATOM 646 C SPH F 6 46.921 -23.108 31.851 1.00 4.25 C
ATOM 647 C SPH F 6 46.062 -21.219 31.134 1.00 3.46 C
ATOM 648 C SPH F 6 46.183 -22.243 32.050 1.00 4.32 C
ATOM 649 C SPH F 6 45.552 -22.014 31.621 1.00 4.04 C
ATOM 650 C SPH F 6 46.035 -21.579 31.563 1.00 3.84 C
ATOM 651 C SPH F 6 45.552 -21.857 31.521 1.00 3.94 C
ATOM 652 C SPH F 6 45.602 -21.347 30.923 1.00 3.38 C
ATOM 653 C SPH F 6 45.759 -20.987 30.598 1.00 3.10 C
ATOM 654 C SPH F 6 46.394 -24.409 30.464 1.00 3.12 C
ATOM 655 C SPH F 6 43.367 -22.000 31.915 1.00 3.54 C
ATOM 656 C SPH F 6 43.529 -21.930 31.874 1.00 3.60 C
ATOM 657 C SPH F 6 43.941 -21.246 30.740 1.00 3.17 C
ATOM 658 C SPH F 6 42.507 -22.486 32.732 1.00 3.01 C
ATOM 659 C SPH B 2 61.175 -12.599 63.381 1.00 3.01 C
ATOM 660 C SPH B 2 61.333 -14.303 63.640 1.00 3.51 C
ATOM 661 C SPH B 2 61.492 -14.675 64.024 1.00 3.60 C
ATOM 662 C SPH B 2 62.719 -14.748 67.425 1.00 3.14 C
ATOM 663 C SPH B 2 62.827 -15.199 66.290 1.00 3.57 C
ATOM 664 C SPH B 2 61.522 -14.591 64.259 1.00 3.52 C
ATOM 665 C SPH B 2 61.065 -14.893 63.558 1.00 3.55 C
ATOM 666 C SPH B 2 61.236 -13.318 64.210 1.00 3.04 C
ATOM 667 C SPH B 2 61.142 -13.255 63.817 1.00 3.13 C
ATOM 668 C SPH B 2 61.971 -17.262 64.234 1.00 3.68 C
ATOM 669 C SPH B 2 62.286 -16.707 64.983 1.00 3.74 C
ATOM 670 C SPH B 2 61.917 -17.371 64.164 1.00 3.66 C
ATOM 671 C SPH B 2 61.017 -19.551 64.539 1.00 3.04 C
ATOM 672 C SPH B 2 61.323 -17.630 63.689 1.00 3.53 C
ATOM 673 C SPH B 2 62.507 -15.403 65.365 1.00 3.80 C
ATOM 674 C SPH B 2 62.074 -17.368 64.141 1.00 3.60 C
ATOM 675 C SPH B 2 60.993 -17.451 63.527 1.00 3.49 C
ATOM 676 C SPH B 2 60.054 -19.183 63.770 1.00 3.01 C
ATOM 677 C SPH B 2 62.936 -17.668 64.048 1.00 3.12 C
ATOM 678 C SPH B 2 60.515 -19.650 64.065 1.00 3.15 C
ATOM 679 C SPH B 2 60.211 -19.676 63.976 1.00 3.11 C
ATOM 680 C SPH B 2 60.282 -20.203 63.937 1.00 3.08 C
ATOM 681 C SPH B 2 60.417 -20.273 63.968 1.00 3.10 C
ATOM 682 C SPH B 2 62.042 -12.861 62.039 1.00 3.03 C
ATOM 683 C SPH B 2 63.005 -13.985 66.404 1.00 3.06 C
ATOM 684 C SPH B 2 62.800 -14.744 67.271 1.00 3.19 C
ATOM 685 C SPH B 2 63.137 -16.209 65.823 1.00 3.50 C
ATOM 686 C SPH B 2 62.813 -15.964 65.803 1.00 3.69 C
ATOM 687 C SPH B 2 62.889 -16.652 65.230 1.00 3.55 C
ATOM 688 C SPH B 2 62.894 -16.211 65.487 1.00 3.69 C
ATOM 689 C SPH B 2 61.477 -13.008 62.501 1.00 3.19 C
ATOM 690 C SPH B 2 61.453 -13.586 62.864 1.00 3.25 C
ATOM 691 C SPH B 2 61.033 -14.790 63.231 1.00 3.39 C
ATOM 692 C SPH B 2 60.761 -15.120 63.169 1.00 3.37 C
ATOM 693 C SPH B 2 62.678 -16.022 65.519 1.00 3.81 C
ATOM 694 C SPH B 2 60.188 -20.284 63.962 1.00 3.02 C
ATOM 695 C SPH B 2 61.803 -12.868 62.201 1.00 3.09 C
ATOM 696 C SPH B 2 62.967 -14.624 66.185 1.00 3.37 C
ATOM 697 C SPH B 2 62.887 -15.090 66.390 1.00 3.53 C
ATOM 698 C SPH B 2 63.292 -16.205 65.908 1.00 3.37 C
ATOM 699 C SPH B 2 63.258 -15.194 66.524 1.00 3.24 C
ATOM 700 C SPH B 2 63.280 -15.216 66.522 1.00 3.22 C
ATOM 701 C SPH B 2 62.407 -16.230 65.302 1.00 3.81 C
ATOM 702 C SPH B 2 62.199 -16.448 65.364 1.00 3.64 C
ATOM 703 C SPH B 2 62.291 -16.460 65.127 1.00 3.79 C
ATOM 704 C SPH B 2 62.507 -15.532 65.498 1.00 3.83 C
ATOM 705 C SPH B 2 62.492 -15.494 65.408 1.00 3.83 C
ATOM 706 C SPH B 2 62.516 -15.637 65.451 1.00 3.84 C
ATOM 707 C SPH B 2 62.343 -15.333 65.164 1.00 3.75 C
ATOM 708 C SPH B 2 61.853 -15.028 64.372 1.00 3.63 C
ATOM 709 C SPH B 2 61.674 -15.778 64.119 1.00 3.57 C
ATOM 710 C SPH B 2 61.761 -16.638 64.292 1.00 3.68 C
ATOM 711 C SPH B 2 61.024 -16.815 63.748 1.00 3.51 C
ATOM 712 C SPH B 2 61.040 -14.937 63.527 1.00 3.55 C
ATOM 713 C SPH B 2 60.828 -15.148 63.391 1.00 3.48 C
ATOM 714 C SPH B 2 60.187 -18.497 63.598 1.00 3.03 C
ATOM 715 C SPH B 2 60.410 -17.988 63.509 1.00 3.17 C
ATOM 716 C SPH B 2 62.960 -17.678 64.004 1.00 3.09 C
ATOM 717 C SPH G 7 43.530 -31.159 -5.978 1.00 3.08 C
ATOM 718 C SPH G 7 43.504 -31.637 -5.767 1.00 3.03 C
ATOM 719 C SPH G 7 43.421 -31.229 -5.840 1.00 3.15 C
ATOM 720 C SPH G 7 40.569 -30.622 -5.231 1.00 3.57 C
ATOM 721 C SPH G 7 40.016 -30.816 -5.978 1.00 3.49 C
ATOM 722 C SPH G 7 41.197 -30.518 -6.368 1.00 3.45 C
ATOM 723 C SPH G 7 41.100 -30.486 -6.682 1.00 3.38 C
ATOM 724 C SPH G 7 42.710 -30.106 -5.310 1.00 3.07 C
ATOM 725 C SPH G 7 38.545 -31.567 -6.522 1.00 3.48 C
ATOM 726 C SPH G 7 43.264 -30.228 -5.291 1.00 3.01 C
ATOM 727 C SPH G 7 43.378 -31.156 -5.854 1.00 3.17 C
ATOM 728 C SPH G 7 41.009 -30.215 -5.100 1.00 3.39 C
ATOM 729 C SPH G 7 39.858 -30.430 -4.397 1.00 3.70 C
ATOM 730 C SPH G 7 39.693 -30.316 -3.475 1.00 3.61 C
ATOM 731 C SPH G 7 36.906 -30.789 -8.670 1.00 3.08 C
ATOM 732 C SPH G 7 39.620 -30.388 -3.437 1.00 3.64 C
ATOM 733 C SPH G 7 39.568 -30.354 -3.382 1.00 3.60 C
ATOM 734 C SPH G 7 36.602 -30.926 -8.799 1.00 3.08 C
ATOM 735 C SPH G 7 36.398 -31.125 -8.655 1.00 3.13 C
ATOM 736 C SPH G 7 38.710 -31.300 -4.037 1.00 3.41 C
ATOM 737 C SPH G 7 39.318 -30.644 -3.184 1.00 3.32 C
ATOM 738 C SPH G 7 34.966 -31.494 -8.587 1.00 3.27 C
ATOM 739 C SPH G 7 41.409 -30.673 -7.043 1.00 3.15 C
ATOM 740 C SPH G 7 41.677 -30.788 -6.575 1.00 3.19 C
ATOM 741 C SPH G 7 42.942 -31.087 -5.886 1.00 3.18 C
ATOM 742 C SPH G 7 41.776 -30.555 -5.753 1.00 3.41 C
ATOM 743 C SPH G 7 41.102 -30.495 -5.522 1.00 3.52 C
ATOM 744 C SPH G 7 41.231 -30.504 -6.283 1.00 3.45 C
ATOM 745 C SPH G 7 39.778 -30.547 -4.474 1.00 3.76 C
ATOM 746 C SPH G 7 39.546 -30.688 -4.093 1.00 3.76 C
ATOM 747 C SPH G 7 39.203 -30.816 -4.141 1.00 3.72 C
ATOM 748 C SPH G 7 38.813 -30.923 -4.499 1.00 3.69 C
ATOM 749 C SPH G 7 39.616 -30.393 -3.440 1.00 3.64 C
ATOM 750 C SPH G 7 39.578 -30.400 -3.430 1.00 3.63 C
ATOM 751 C SPH G 7 38.623 -31.358 -6.462 1.00 3.58 C
ATOM 752 C SPH G 7 39.388 -30.908 -6.168 1.00 3.57 C
ATOM 753 C SPH G 7 39.069 -30.738 -5.139 1.00 3.70 C
ATOM 754 C SPH G 7 38.583 -31.331 -7.120 1.00 3.48 C
ATOM 755 C SPH G 7 38.542 -31.393 -6.656 1.00 3.56 C
ATOM 756 C SPH G 7 39.142 -30.947 -7.610 1.00 3.39 C
ATOM 757 C SPH G 7 39.587 -30.709 -7.139 1.00 3.40 C
ATOM 758 C SPH G 7 39.373 -30.590 -3.193 1.00 3.36 C
ATOM 759 C SPH G 7 38.739 -30.903 -5.171 1.00 3.68 C
ATOM 760 C SPH G 7 38.788 -30.855 -5.091 1.00 3.70 C
ATOM 761 C SPH G 7 36.979 -30.986 -8.151 1.00 3.19 C
ATOM 762 C SPH G 7 38.979 -30.812 -7.883 1.00 3.26 C
ATOM 763 C SPH G 7 38.431 -30.664 -8.286 1.00 3.05 C
ATOM 764 C SPH G 7 37.088 -30.716 -8.575 1.00 3.10 C
ATOM 765 C SPH G 7 38.765 -31.253 -4.155 1.00 3.51 C
ATOM 766 C SPH G 7 38.580 -31.223 -4.434 1.00 3.55 C
ATOM 767 C SPH G 7 38.508 -31.244 -4.393 1.00 3.49 C
ATOM 768 C SPH G 7 38.587 -31.216 -4.423 1.00 3.56 C
ATOM 769 C SPH G 7 37.090 -30.651 -8.606 1.00 3.06 C
ATOM 770 C SPH G 7 36.887 -31.016 -7.871 1.00 3.15 C
ATOM 771 C SPH O 15 48.380 0.581 13.389 1.00 3.17 C
ATOM 772 C SPH O 15 48.494 -0.777 13.788 1.00 3.17 C
ATOM 773 C SPH O 15 51.321 -2.994 11.313 1.00 3.41 C
ATOM 774 C SPH O 15 51.365 -3.521 10.916 1.00 3.62 C
ATOM 775 C SPH O 15 51.300 -3.621 10.925 1.00 3.66 C
ATOM 776 C SPH O 15 48.450 -0.836 13.819 1.00 3.17 C
ATOM 777 C SPH O 15 48.451 -0.836 13.819 1.00 3.17 C
ATOM 778 C SPH O 15 51.390 -4.629 10.682 1.00 3.62 C
ATOM 779 C SPH O 15 51.345 -4.443 11.010 1.00 3.71 C
ATOM 780 C SPH O 15 51.539 -4.435 9.944 1.00 3.36 C
ATOM 781 C SPH O 15 51.324 -3.671 10.901 1.00 3.67 C
ATOM 782 C SPH O 15 51.554 -3.457 10.694 1.00 3.41 C
ATOM 783 C SPH O 15 51.387 -3.543 10.900 1.00 3.62 C
ATOM 784 C SPH O 15 51.191 -4.559 11.243 1.00 3.71 C
ATOM 785 C SPH O 15 51.201 -5.067 9.326 1.00 3.21 C
ATOM 786 C SPH O 15 51.849 -5.741 9.796 1.00 3.05 C
ATOM 787 C SPH O 15 51.606 -4.957 10.180 1.00 3.43 C
ATOM 788 C SPH O 15 51.456 -4.750 10.125 1.00 3.51 C
ATOM 789 C SPH O 15 51.105 -4.894 8.846 1.00 3.09 C
ATOM 790 C SPH O 15 51.460 -4.526 10.001 1.00 3.46 C
ATOM 791 C SPH O 15 51.519 -4.472 9.948 1.00 3.39 C
ATOM 792 C SPH O 15 48.418 -1.183 13.762 1.00 3.12 C
ATOM 793 C SPH O 15 49.830 -3.193 13.827 1.00 3.46 C
ATOM 794 C SPH O 15 48.647 -1.109 13.660 1.00 3.20 C
ATOM 795 C SPH O 15 50.589 -5.376 14.055 1.00 3.22 C
ATOM 796 C SPH O 15 50.826 -5.539 13.904 1.00 3.24 C
ATOM 797 C SPH O 15 51.801 -6.676 13.913 1.00 3.15 C
ATOM 798 C SPH O 15 51.106 -5.930 13.200 1.00 3.42 C
ATOM 799 C SPH O 15 51.240 -7.145 12.998 1.00 3.01 C
ATOM 800 C SPH O 15 49.153 -2.628 14.003 1.00 3.12 C
ATOM 801 C SPH O 15 48.518 -1.147 13.757 1.00 3.18 C
ATOM 802 C SPH O 15 48.675 -1.946 14.004 1.00 3.02 C
ATOM 803 C SPH O 15 48.834 -1.072 13.308 1.00 3.13 C
ATOM 804 C SPH O 15 49.651 -3.114 13.904 1.00 3.37 C
ATOM 805 C SPH O 15 52.397 -7.094 14.227 1.00 3.02 C
ATOM 806 C SPH O 15 49.976 -3.664 13.560 1.00 3.47 C
ATOM 807 C SPH O 15 50.121 -2.758 13.460 1.00 3.51 C
ATOM 808 C SPH O 15 50.448 -2.774 12.951 1.00 3.59 C
ATOM 809 C SPH O 15 50.433 -2.797 13.005 1.00 3.60 C
ATOM 810 C SPH O 15 50.417 -3.594 12.933 1.00 3.57 C
ATOM 811 C SPH O 15 50.695 -3.186 11.907 1.00 3.61 C
ATOM 812 C SPH O 15 50.704 -4.515 13.018 1.00 3.45 C
ATOM 813 C SPH O 15 50.746 -3.474 11.659 1.00 3.67 C
ATOM 814 C SPH O 15 50.732 -3.578 11.697 1.00 3.66 C
ATOM 815 C SPH O 15 51.061 -5.229 12.568 1.00 3.52 C
ATOM 816 C SPH O 15 51.173 -4.560 11.267 1.00 3.71 C
ATOM 817 C SPH O 15 51.173 -4.594 11.310 1.00 3.69 C
ATOM 818 C SPH O 15 50.531 -5.276 13.638 1.00 3.43 C
ATOM 819 C SPH O 15 50.622 -5.334 13.545 1.00 3.46 C
ATOM 820 C SPH O 15 50.722 -5.464 13.390 1.00 3.46 C
ATOM 821 C SPH O 15 50.999 -5.521 12.826 1.00 3.51 C
ATOM 822 C SPH O 15 50.956 -5.643 12.411 1.00 3.37 C
ATOM 823 C SPH O 15 52.022 -7.065 14.092 1.00 3.12 C
END

727
src/test/resources/data/predictions/pocketeer/pocketeer_2W83.cif/json/pocket_1.json Normal file
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"res_name": "HIS"
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{
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"res_id": 107,
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{
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"res_id": 108,
"res_name": "ASN"
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{
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"res_id": 113,
"res_name": "ARG"
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{
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"res_name": "ARG"
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{
"chain_id": "A",
"res_id": 144,
"res_name": "ILE"
},
{
"chain_id": "A",
"res_id": 145,
"res_name": "ARG"
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{
"chain_id": "A",
"res_id": 146,
"res_name": "ASP"
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}

14290
src/test/resources/data/predictions/pocketeer/pocketeer_2W83.cif/pockets.json Normal file
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src/test/resources/data/predictions/pocketeer/pocketeer_2W83.cif/summary.txt Normal file
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Pocketeer Pocket Detection Summary
============================================================
Input: 2W83.cif
Found 15 pocket(s)
Pocket 4:
Score: 6.08
Volume: 1190.8 A³
Spheres: 85
Residues: 16
ASPA22, ALAA23, ALAA24, GLYA25, LYSA26, THRA27, THRA28, THRA41, ILEA42, PROA43 ... (6 more)
Centroid: (46.8, -1.4, 21.5)
Pocket 1:
Score: 5.95
Volume: 1562.6 A³
Spheres: 41
Residues: 11
THRA27, TYRA31, LEUA35, VALA39, THRA40, THRA41, ILEA42, PROA43, THRA44, VALA45 ... (1 more)
Centroid: (41.4, -1.2, 29.1)
Pocket 14:
Score: 5.90
Volume: 1398.5 A³
Spheres: 55
Residues: 10
ASPA68, ARGA71, PROA72, TRPA74, ARGA75, TYRA78, GLUA102, ARGA105, ILEA106, ASPA109
Centroid: (62.1, -9.3, 20.9)
Pocket 11:
Score: 5.74
Volume: 1281.9 A³
Spheres: 59
Residues: 11
GLUB13, METB14, ARGB15, LYSB58, ASNB60, GLYB80, GLNB82, ALAC422, ASPC425, GLUC426 ... (1 more)
Centroid: (45.5, -3.0, 47.3)
Pocket 3:
Score: 5.74
Volume: 1459.1 A³
Spheres: 41
Residues: 11
THRE27, TYRE31, LEUE35, VALE39, THRE40, THRE41, ILEE42, PROE43, THRE44, VALE45 ... (1 more)
Centroid: (40.3, -30.2, -24.9)
Pocket 8:
Score: 5.58
Volume: 1060.8 A³
Spheres: 73
Residues: 15
ASPB22, ALAB23, ALAB24, GLYB25, LYSB26, THRB27, THRB28, THRB41, ILEB42, PROB43 ... (5 more)
Centroid: (56.3, -21.1, 57.2)
Pocket 5:
Score: 5.36
Volume: 959.4 A³
Spheres: 72
Residues: 15
ASPE22, ALAE23, ALAE24, GLYE25, LYSE26, THRE27, THRE28, THRE41, ILEE42, PROE43 ... (5 more)
Centroid: (39.8, -31.8, -16.0)
Pocket 12:
Score: 4.78
Volume: 689.1 A³
Spheres: 70
Residues: 12
PROA132, HISA133, GLNA136, LEUA141, THRA142, TRPA149, VALA151, PROE132, HISE133, GLNE136 ... (2 more)
Centroid: (47.5, -18.3, 3.7)
Pocket 9:
Score: 4.74
Volume: 998.9 A³
Spheres: 37
Residues: 9
HISA104, ILEA107, ASNA108, ARGA113, ARGA143, ILEA144, ARGA145, ASPA146, ARGA147
Centroid: (61.1, -22.4, 14.4)
Pocket 10:
Score: 4.55
Volume: 853.8 A³
Spheres: 42
Residues: 10
GLNA124, LYSA131, PROA132, HISA133, PROA153, GLNE124, LYSE131, PROE132, HISE133, PROE153
Centroid: (41.0, -14.3, 1.2)
Pocket 13:
Score: 4.46
Volume: 869.0 A³
Spheres: 36
Residues: 12
ASNA148, TRPA149, TYRA150, TRPA168, SERA171, ASNA172, GLNE136, GLUE137, GLYE140, LEUE141 ... (2 more)
Centroid: (46.6, -27.0, 9.6)
Pocket 6:
Score: 4.43
Volume: 745.1 A³
Spheres: 47
Residues: 8
GLUA13, META14, ARGA15, LYSA58, ASNA60, GLNA82, ASPD425, CYSD429
Centroid: (45.3, -22.0, 31.8)
Pocket 2:
Score: 2.44
Volume: 638.1 A³
Spheres: 58
Residues: 12
LEUB21, ASPB22, ALAB23, ALAB24, PHEB86, VALB87, VALB88, ASPB89, ASPB92, ARGB95 ... (2 more)
Centroid: (61.8, -16.1, 64.6)
Pocket 7:
Score: 2.41
Volume: 663.5 A³
Spheres: 54
Residues: 12
LEUE21, ASPE22, ALAE23, ALAE24, PHEE86, VALE87, VALE88, ASPE89, ASPE92, ARGE95 ... (2 more)
Centroid: (39.6, -30.8, -5.8)
Pocket 15:
Score: 2.37
Volume: 655.4 A³
Spheres: 53
Residues: 12
LEUA21, ASPA22, ALAA23, ALAA24, PHEA86, VALA87, VALA88, ASPA89, ASPA92, ARGA95 ... (2 more)
Centroid: (50.6, -3.9, 12.3)

5
src/test/resources/data/predictions/pocketeer/readme.md Normal file
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# pocketeer predictions
Predicted using pocketeer v0.3.0 in 2026-02.
https://github.com/cch1999/pocketeer