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cdbahl/EHEE.blueprint

Created August 29, 2018 19:54
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Raw
EHEE.blueprint
SSPAIR 1-3.A.0;2-3.A.0
HSSTRIPLET 1,3-1
1 V LE .
2 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V LG R
0 V LB R
0 V LB R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V HA R
0 V LG R
0 V LB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V LE R
0 V LA R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V EB R
0 V LO R
Raw
example_EHEE.pdb
ATOM 1 N CYS A 1 88.626 45.321 53.239 1.00 0.00 N
ATOM 2 CA CYS A 1 88.882 45.117 51.821 1.00 0.00 C
ATOM 3 C CYS A 1 87.985 46.008 50.978 1.00 0.00 C
ATOM 4 O CYS A 1 87.641 45.666 49.847 1.00 0.00 O
ATOM 5 CB CYS A 1 88.653 43.656 51.434 1.00 0.00 C
ATOM 6 SG CYS A 1 88.675 43.351 49.652 1.00 0.00 S
ATOM 7 1H CYS A 1 89.225 44.727 53.775 1.00 0.00 H
ATOM 8 2H CYS A 1 88.805 46.276 53.477 1.00 0.00 H
ATOM 9 3H CYS A 1 87.672 45.101 53.441 1.00 0.00 H
ATOM 10 HA CYS A 1 89.922 45.371 51.617 1.00 0.00 H
ATOM 11 1HB CYS A 1 89.422 43.033 51.893 1.00 0.00 H
ATOM 12 2HB CYS A 1 87.690 43.324 51.821 1.00 0.00 H
ATOM 13 N CYS A 2 87.607 47.154 51.534 1.00 0.00 N
ATOM 14 CA CYS A 2 86.810 48.133 50.805 1.00 0.00 C
ATOM 15 C CYS A 2 87.107 49.550 51.281 1.00 0.00 C
ATOM 16 O CYS A 2 87.542 49.755 52.414 1.00 0.00 O
ATOM 17 CB CYS A 2 85.318 47.846 50.973 1.00 0.00 C
ATOM 18 SG CYS A 2 84.760 46.333 50.154 1.00 0.00 S
ATOM 19 H CYS A 2 87.879 47.352 52.486 1.00 0.00 H
ATOM 20 HA CYS A 2 87.060 48.063 49.746 1.00 0.00 H
ATOM 21 1HB CYS A 2 85.081 47.762 52.034 1.00 0.00 H
ATOM 22 2HB CYS A 2 84.740 48.679 50.574 1.00 0.00 H
ATOM 23 N GLU A 3 86.868 50.524 50.410 1.00 0.00 N
ATOM 24 CA GLU A 3 87.069 51.926 50.755 1.00 0.00 C
ATOM 25 C GLU A 3 86.024 52.812 50.089 1.00 0.00 C
ATOM 26 O GLU A 3 85.854 52.781 48.871 1.00 0.00 O
ATOM 27 CB GLU A 3 88.472 52.380 50.345 1.00 0.00 C
ATOM 28 CG GLU A 3 88.803 53.817 50.723 1.00 0.00 C
ATOM 29 CD GLU A 3 90.190 54.226 50.311 1.00 0.00 C
ATOM 30 OE1 GLU A 3 90.811 53.494 49.578 1.00 0.00 O
ATOM 31 OE2 GLU A 3 90.629 55.271 50.730 1.00 0.00 O
ATOM 32 H GLU A 3 86.539 50.287 49.485 1.00 0.00 H
ATOM 33 HA GLU A 3 86.981 52.033 51.837 1.00 0.00 H
ATOM 34 1HB GLU A 3 89.215 51.732 50.811 1.00 0.00 H
ATOM 35 2HB GLU A 3 88.585 52.284 49.265 1.00 0.00 H
ATOM 36 1HG GLU A 3 88.084 54.482 50.246 1.00 0.00 H
ATOM 37 2HG GLU A 3 88.701 53.931 51.802 1.00 0.00 H
ATOM 38 N THR A 4 85.325 53.602 50.897 1.00 0.00 N
ATOM 39 CA THR A 4 84.294 54.499 50.388 1.00 0.00 C
ATOM 40 C THR A 4 84.601 55.948 50.740 1.00 0.00 C
ATOM 41 O THR A 4 84.751 56.294 51.912 1.00 0.00 O
ATOM 42 CB THR A 4 82.907 54.116 50.937 1.00 0.00 C
ATOM 43 OG1 THR A 4 82.569 52.791 50.506 1.00 0.00 O
ATOM 44 CG2 THR A 4 81.850 55.091 50.442 1.00 0.00 C
ATOM 45 H THR A 4 85.513 53.582 51.889 1.00 0.00 H
ATOM 46 HA THR A 4 84.257 54.403 49.302 1.00 0.00 H
ATOM 47 HB THR A 4 82.928 54.134 52.026 1.00 0.00 H
ATOM 48 HG1 THR A 4 82.177 52.830 49.630 1.00 0.00 H
ATOM 49 1HG2 THR A 4 80.876 54.805 50.839 1.00 0.00 H
ATOM 50 2HG2 THR A 4 82.098 56.098 50.777 1.00 0.00 H
ATOM 51 3HG2 THR A 4 81.817 55.070 49.353 1.00 0.00 H
ATOM 52 N ARG A 5 84.694 56.793 49.719 1.00 0.00 N
ATOM 53 CA ARG A 5 84.888 58.224 49.924 1.00 0.00 C
ATOM 54 C ARG A 5 84.074 59.038 48.926 1.00 0.00 C
ATOM 55 O ARG A 5 83.874 58.620 47.785 1.00 0.00 O
ATOM 56 CB ARG A 5 86.359 58.589 49.792 1.00 0.00 C
ATOM 57 CG ARG A 5 87.267 57.973 50.845 1.00 0.00 C
ATOM 58 CD ARG A 5 88.682 58.386 50.659 1.00 0.00 C
ATOM 59 NE ARG A 5 89.575 57.684 51.566 1.00 0.00 N
ATOM 60 CZ ARG A 5 89.893 58.106 52.806 1.00 0.00 C
ATOM 61 NH1 ARG A 5 89.383 59.225 53.270 1.00 0.00 N
ATOM 62 NH2 ARG A 5 90.717 57.394 53.555 1.00 0.00 N
ATOM 63 H ARG A 5 84.628 56.435 48.777 1.00 0.00 H
ATOM 64 HA ARG A 5 84.558 58.477 50.932 1.00 0.00 H
ATOM 65 1HB ARG A 5 86.725 58.275 48.816 1.00 0.00 H
ATOM 66 2HB ARG A 5 86.472 59.671 49.851 1.00 0.00 H
ATOM 67 1HG ARG A 5 86.944 58.293 51.836 1.00 0.00 H
ATOM 68 2HG ARG A 5 87.216 56.886 50.779 1.00 0.00 H
ATOM 69 1HD ARG A 5 88.993 58.168 49.637 1.00 0.00 H
ATOM 70 2HD ARG A 5 88.776 59.455 50.846 1.00 0.00 H
ATOM 71 HE ARG A 5 89.988 56.819 51.244 1.00 0.00 H
ATOM 72 1HH1 ARG A 5 88.753 59.769 52.697 1.00 0.00 H
ATOM 73 2HH1 ARG A 5 89.620 59.541 54.199 1.00 0.00 H
ATOM 74 1HH2 ARG A 5 91.109 56.534 53.198 1.00 0.00 H
ATOM 75 2HH2 ARG A 5 90.955 57.710 54.483 1.00 0.00 H
ATOM 76 N ARG A 6 83.607 60.203 49.361 1.00 0.00 N
ATOM 77 CA ARG A 6 82.823 61.083 48.503 1.00 0.00 C
ATOM 78 C ARG A 6 83.571 62.378 48.211 1.00 0.00 C
ATOM 79 O ARG A 6 84.281 62.903 49.069 1.00 0.00 O
ATOM 80 CB ARG A 6 81.485 61.409 49.151 1.00 0.00 C
ATOM 81 CG ARG A 6 80.540 60.227 49.294 1.00 0.00 C
ATOM 82 CD ARG A 6 79.169 60.663 49.665 1.00 0.00 C
ATOM 83 NE ARG A 6 78.244 59.542 49.736 1.00 0.00 N
ATOM 84 CZ ARG A 6 76.907 59.660 49.852 1.00 0.00 C
ATOM 85 NH1 ARG A 6 76.355 60.852 49.909 1.00 0.00 N
ATOM 86 NH2 ARG A 6 76.151 58.578 49.908 1.00 0.00 N
ATOM 87 H ARG A 6 83.801 60.486 50.311 1.00 0.00 H
ATOM 88 HA ARG A 6 82.634 60.569 47.561 1.00 0.00 H
ATOM 89 1HB ARG A 6 81.653 61.820 50.145 1.00 0.00 H
ATOM 90 2HB ARG A 6 80.973 62.172 48.564 1.00 0.00 H
ATOM 91 1HG ARG A 6 80.484 59.689 48.348 1.00 0.00 H
ATOM 92 2HG ARG A 6 80.909 59.558 50.072 1.00 0.00 H
ATOM 93 1HD ARG A 6 79.192 61.147 50.641 1.00 0.00 H
ATOM 94 2HD ARG A 6 78.796 61.365 48.920 1.00 0.00 H
ATOM 95 HE ARG A 6 78.632 58.609 49.694 1.00 0.00 H
ATOM 96 1HH1 ARG A 6 76.933 61.679 49.866 1.00 0.00 H
ATOM 97 2HH1 ARG A 6 75.353 60.940 49.997 1.00 0.00 H
ATOM 98 1HH2 ARG A 6 76.576 57.661 49.864 1.00 0.00 H
ATOM 99 2HH2 ARG A 6 75.150 58.666 49.995 1.00 0.00 H
ATOM 100 N TYR A 7 83.408 62.889 46.996 1.00 0.00 N
ATOM 101 CA TYR A 7 84.113 64.091 46.569 1.00 0.00 C
ATOM 102 C TYR A 7 83.151 65.114 45.979 1.00 0.00 C
ATOM 103 O TYR A 7 82.150 64.754 45.360 1.00 0.00 O
ATOM 104 CB TYR A 7 85.202 63.740 45.552 1.00 0.00 C
ATOM 105 CG TYR A 7 86.191 62.709 46.049 1.00 0.00 C
ATOM 106 CD1 TYR A 7 85.957 61.359 45.826 1.00 0.00 C
ATOM 107 CD2 TYR A 7 87.332 63.112 46.726 1.00 0.00 C
ATOM 108 CE1 TYR A 7 86.861 60.418 46.280 1.00 0.00 C
ATOM 109 CE2 TYR A 7 88.235 62.171 47.180 1.00 0.00 C
ATOM 110 CZ TYR A 7 88.003 60.829 46.959 1.00 0.00 C
ATOM 111 OH TYR A 7 88.902 59.891 47.411 1.00 0.00 O
ATOM 112 H TYR A 7 82.778 62.432 46.351 1.00 0.00 H
ATOM 113 HA TYR A 7 84.604 64.531 47.437 1.00 0.00 H
ATOM 114 1HB TYR A 7 84.740 63.357 44.641 1.00 0.00 H
ATOM 115 2HB TYR A 7 85.754 64.640 45.285 1.00 0.00 H
ATOM 116 HD1 TYR A 7 85.061 61.042 45.294 1.00 0.00 H
ATOM 117 HD2 TYR A 7 87.515 64.172 46.902 1.00 0.00 H
ATOM 118 HE1 TYR A 7 86.677 59.358 46.105 1.00 0.00 H
ATOM 119 HE2 TYR A 7 89.132 62.488 47.714 1.00 0.00 H
ATOM 120 HH TYR A 7 89.671 60.336 47.776 1.00 0.00 H
ATOM 121 N ARG A 8 83.460 66.391 46.176 1.00 0.00 N
ATOM 122 CA ARG A 8 82.615 67.470 45.678 1.00 0.00 C
ATOM 123 C ARG A 8 83.417 68.454 44.836 1.00 0.00 C
ATOM 124 O ARG A 8 84.587 68.716 45.116 1.00 0.00 O
ATOM 125 CB ARG A 8 81.958 68.212 46.832 1.00 0.00 C
ATOM 126 CG ARG A 8 80.936 67.402 47.614 1.00 0.00 C
ATOM 127 CD ARG A 8 80.311 68.205 48.696 1.00 0.00 C
ATOM 128 NE ARG A 8 79.314 67.442 49.431 1.00 0.00 N
ATOM 129 CZ ARG A 8 78.611 67.912 50.479 1.00 0.00 C
ATOM 130 NH1 ARG A 8 78.806 69.141 50.904 1.00 0.00 N
ATOM 131 NH2 ARG A 8 77.725 67.138 51.082 1.00 0.00 N
ATOM 132 H ARG A 8 84.303 66.621 46.684 1.00 0.00 H
ATOM 133 HA ARG A 8 81.831 67.036 45.056 1.00 0.00 H
ATOM 134 1HB ARG A 8 82.723 68.543 47.534 1.00 0.00 H
ATOM 135 2HB ARG A 8 81.454 69.101 46.454 1.00 0.00 H
ATOM 136 1HG ARG A 8 80.149 67.062 46.941 1.00 0.00 H
ATOM 137 2HG ARG A 8 81.425 66.539 48.067 1.00 0.00 H
ATOM 138 1HD ARG A 8 81.078 68.529 49.399 1.00 0.00 H
ATOM 139 2HD ARG A 8 79.822 69.078 48.265 1.00 0.00 H
ATOM 140 HE ARG A 8 79.136 66.492 49.133 1.00 0.00 H
ATOM 141 1HH1 ARG A 8 79.483 69.733 50.443 1.00 0.00 H
ATOM 142 2HH1 ARG A 8 78.279 69.494 51.690 1.00 0.00 H
ATOM 143 1HH2 ARG A 8 77.575 66.193 50.755 1.00 0.00 H
ATOM 144 2HH2 ARG A 8 77.198 67.490 51.867 1.00 0.00 H
ATOM 145 N GLY A 9 82.780 68.997 43.804 1.00 0.00 N
ATOM 146 CA GLY A 9 83.423 69.978 42.938 1.00 0.00 C
ATOM 147 C GLY A 9 84.444 69.318 42.020 1.00 0.00 C
ATOM 148 O GLY A 9 85.520 69.864 41.778 1.00 0.00 O
ATOM 149 H GLY A 9 81.827 68.724 43.614 1.00 0.00 H
ATOM 150 1HA GLY A 9 82.667 70.487 42.340 1.00 0.00 H
ATOM 151 2HA GLY A 9 83.914 70.736 43.548 1.00 0.00 H
ATOM 152 N VAL A 10 84.100 68.139 41.511 1.00 0.00 N
ATOM 153 CA VAL A 10 85.017 67.364 40.686 1.00 0.00 C
ATOM 154 C VAL A 10 84.265 66.556 39.636 1.00 0.00 C
ATOM 155 O VAL A 10 83.195 66.011 39.907 1.00 0.00 O
ATOM 156 CB VAL A 10 85.849 66.410 41.564 1.00 0.00 C
ATOM 157 CG1 VAL A 10 84.944 65.415 42.275 1.00 0.00 C
ATOM 158 CG2 VAL A 10 86.879 65.686 40.710 1.00 0.00 C
ATOM 159 H VAL A 10 83.178 67.772 41.702 1.00 0.00 H
ATOM 160 HA VAL A 10 85.694 68.053 40.179 1.00 0.00 H
ATOM 161 HB VAL A 10 86.358 66.990 42.334 1.00 0.00 H
ATOM 162 1HG1 VAL A 10 85.549 64.749 42.892 1.00 0.00 H
ATOM 163 2HG1 VAL A 10 84.239 65.954 42.908 1.00 0.00 H
ATOM 164 3HG1 VAL A 10 84.397 64.829 41.538 1.00 0.00 H
ATOM 165 1HG2 VAL A 10 87.465 65.014 41.337 1.00 0.00 H
ATOM 166 2HG2 VAL A 10 86.371 65.111 39.936 1.00 0.00 H
ATOM 167 3HG2 VAL A 10 87.542 66.416 40.243 1.00 0.00 H
ATOM 168 N SER A 11 84.831 66.483 38.436 1.00 0.00 N
ATOM 169 CA SER A 11 84.227 65.722 37.349 1.00 0.00 C
ATOM 170 C SER A 11 84.399 64.224 37.563 1.00 0.00 C
ATOM 171 O SER A 11 85.347 63.785 38.215 1.00 0.00 O
ATOM 172 CB SER A 11 84.842 66.127 36.023 1.00 0.00 C
ATOM 173 OG SER A 11 86.180 65.718 35.945 1.00 0.00 O
ATOM 174 H SER A 11 85.703 66.967 38.272 1.00 0.00 H
ATOM 175 HA SER A 11 83.161 65.950 37.318 1.00 0.00 H
ATOM 176 1HB SER A 11 84.274 65.680 35.207 1.00 0.00 H
ATOM 177 2HB SER A 11 84.782 67.208 35.910 1.00 0.00 H
ATOM 178 HG SER A 11 86.651 66.435 35.512 1.00 0.00 H
ATOM 179 N PRO A 12 83.478 63.442 37.010 1.00 0.00 N
ATOM 180 CA PRO A 12 83.527 61.991 37.139 1.00 0.00 C
ATOM 181 C PRO A 12 84.705 61.408 36.370 1.00 0.00 C
ATOM 182 O PRO A 12 85.179 60.314 36.677 1.00 0.00 O
ATOM 183 CB PRO A 12 82.187 61.547 36.543 1.00 0.00 C
ATOM 184 CG PRO A 12 81.826 62.642 35.599 1.00 0.00 C
ATOM 185 CD PRO A 12 82.289 63.898 36.288 1.00 0.00 C
ATOM 186 HA PRO A 12 83.641 61.742 38.195 1.00 0.00 H
ATOM 187 1HB PRO A 12 82.302 60.573 36.044 1.00 0.00 H
ATOM 188 2HB PRO A 12 81.445 61.411 37.344 1.00 0.00 H
ATOM 189 1HG PRO A 12 82.319 62.485 34.629 1.00 0.00 H
ATOM 190 2HG PRO A 12 80.742 62.638 35.410 1.00 0.00 H
ATOM 191 1HD PRO A 12 82.534 64.661 35.535 1.00 0.00 H
ATOM 192 2HD PRO A 12 81.499 64.259 36.964 1.00 0.00 H
ATOM 193 N GLU A 13 85.174 62.145 35.368 1.00 0.00 N
ATOM 194 CA GLU A 13 86.355 61.747 34.612 1.00 0.00 C
ATOM 195 C GLU A 13 87.622 61.915 35.441 1.00 0.00 C
ATOM 196 O GLU A 13 88.520 61.074 35.398 1.00 0.00 O
ATOM 197 CB GLU A 13 86.465 62.566 33.324 1.00 0.00 C
ATOM 198 CG GLU A 13 87.684 62.239 32.473 1.00 0.00 C
ATOM 199 CD GLU A 13 87.740 60.794 32.063 1.00 0.00 C
ATOM 200 OE1 GLU A 13 86.773 60.100 32.267 1.00 0.00 O
ATOM 201 OE2 GLU A 13 88.751 60.383 31.544 1.00 0.00 O
ATOM 202 H GLU A 13 84.699 63.002 35.125 1.00 0.00 H
ATOM 203 HA GLU A 13 86.253 60.696 34.339 1.00 0.00 H
ATOM 204 1HB GLU A 13 85.577 62.403 32.713 1.00 0.00 H
ATOM 205 2HB GLU A 13 86.503 63.627 33.570 1.00 0.00 H
ATOM 206 1HG GLU A 13 87.665 62.859 31.577 1.00 0.00 H
ATOM 207 2HG GLU A 13 88.583 62.488 33.035 1.00 0.00 H
ATOM 208 N GLU A 14 87.689 63.007 36.196 1.00 0.00 N
ATOM 209 CA GLU A 14 88.803 63.241 37.107 1.00 0.00 C
ATOM 210 C GLU A 14 88.787 62.250 38.263 1.00 0.00 C
ATOM 211 O GLU A 14 89.832 61.746 38.675 1.00 0.00 O
ATOM 212 CB GLU A 14 88.757 64.672 37.648 1.00 0.00 C
ATOM 213 CG GLU A 14 89.822 64.985 38.689 1.00 0.00 C
ATOM 214 CD GLU A 14 91.220 64.781 38.175 1.00 0.00 C
ATOM 215 OE1 GLU A 14 91.377 64.599 36.991 1.00 0.00 O
ATOM 216 OE2 GLU A 14 92.133 64.808 38.966 1.00 0.00 O
ATOM 217 H GLU A 14 86.949 63.692 36.137 1.00 0.00 H
ATOM 218 HA GLU A 14 89.734 63.119 36.553 1.00 0.00 H
ATOM 219 1HB GLU A 14 88.876 65.377 36.825 1.00 0.00 H
ATOM 220 2HB GLU A 14 87.782 64.858 38.101 1.00 0.00 H
ATOM 221 1HG GLU A 14 89.712 66.021 39.007 1.00 0.00 H
ATOM 222 2HG GLU A 14 89.664 64.348 39.559 1.00 0.00 H
ATOM 223 N VAL A 15 87.596 61.973 38.782 1.00 0.00 N
ATOM 224 CA VAL A 15 87.424 60.940 39.797 1.00 0.00 C
ATOM 225 C VAL A 15 87.901 59.585 39.290 1.00 0.00 C
ATOM 226 O VAL A 15 88.684 58.904 39.952 1.00 0.00 O
ATOM 227 CB VAL A 15 85.944 60.839 40.211 1.00 0.00 C
ATOM 228 CG1 VAL A 15 85.707 59.584 41.039 1.00 0.00 C
ATOM 229 CG2 VAL A 15 85.537 62.082 40.987 1.00 0.00 C
ATOM 230 H VAL A 15 86.789 62.491 38.466 1.00 0.00 H
ATOM 231 HA VAL A 15 88.015 61.213 40.672 1.00 0.00 H
ATOM 232 HB VAL A 15 85.331 60.752 39.314 1.00 0.00 H
ATOM 233 1HG1 VAL A 15 84.656 59.529 41.322 1.00 0.00 H
ATOM 234 2HG1 VAL A 15 85.971 58.705 40.451 1.00 0.00 H
ATOM 235 3HG1 VAL A 15 86.323 59.620 41.937 1.00 0.00 H
ATOM 236 1HG2 VAL A 15 84.490 62.004 41.276 1.00 0.00 H
ATOM 237 2HG2 VAL A 15 86.155 62.171 41.881 1.00 0.00 H
ATOM 238 3HG2 VAL A 15 85.676 62.963 40.361 1.00 0.00 H
ATOM 239 N ARG A 16 87.423 59.198 38.112 1.00 0.00 N
ATOM 240 CA ARG A 16 87.818 57.934 37.503 1.00 0.00 C
ATOM 241 C ARG A 16 89.328 57.856 37.324 1.00 0.00 C
ATOM 242 O ARG A 16 89.959 56.872 37.712 1.00 0.00 O
ATOM 243 CB ARG A 16 87.140 57.755 36.152 1.00 0.00 C
ATOM 244 CG ARG A 16 87.411 56.423 35.472 1.00 0.00 C
ATOM 245 CD ARG A 16 86.893 56.402 34.080 1.00 0.00 C
ATOM 246 NE ARG A 16 87.678 57.250 33.197 1.00 0.00 N
ATOM 247 CZ ARG A 16 88.874 56.913 32.676 1.00 0.00 C
ATOM 248 NH1 ARG A 16 89.408 55.745 32.958 1.00 0.00 N
ATOM 249 NH2 ARG A 16 89.510 57.756 31.881 1.00 0.00 N
ATOM 250 H ARG A 16 86.771 59.796 37.625 1.00 0.00 H
ATOM 251 HA ARG A 16 87.501 57.121 38.158 1.00 0.00 H
ATOM 252 1HB ARG A 16 86.062 57.852 36.271 1.00 0.00 H
ATOM 253 2HB ARG A 16 87.466 58.544 35.475 1.00 0.00 H
ATOM 254 1HG ARG A 16 88.485 56.242 35.441 1.00 0.00 H
ATOM 255 2HG ARG A 16 86.924 55.623 36.031 1.00 0.00 H
ATOM 256 1HD ARG A 16 86.928 55.384 33.694 1.00 0.00 H
ATOM 257 2HD ARG A 16 85.864 56.759 34.069 1.00 0.00 H
ATOM 258 HE ARG A 16 87.299 58.157 32.957 1.00 0.00 H
ATOM 259 1HH1 ARG A 16 88.922 55.101 33.565 1.00 0.00 H
ATOM 260 2HH1 ARG A 16 90.304 55.493 32.568 1.00 0.00 H
ATOM 261 1HH2 ARG A 16 89.099 58.654 31.664 1.00 0.00 H
ATOM 262 2HH2 ARG A 16 90.406 57.503 31.491 1.00 0.00 H
ATOM 263 N ARG A 17 89.904 58.898 36.734 1.00 0.00 N
ATOM 264 CA ARG A 17 91.330 58.916 36.431 1.00 0.00 C
ATOM 265 C ARG A 17 92.158 58.560 37.659 1.00 0.00 C
ATOM 266 O ARG A 17 92.928 57.599 37.643 1.00 0.00 O
ATOM 267 CB ARG A 17 91.751 60.285 35.918 1.00 0.00 C
ATOM 268 CG ARG A 17 93.212 60.393 35.510 1.00 0.00 C
ATOM 269 CD ARG A 17 93.623 61.807 35.313 1.00 0.00 C
ATOM 270 NE ARG A 17 93.573 62.564 36.553 1.00 0.00 N
ATOM 271 CZ ARG A 17 94.472 62.460 37.551 1.00 0.00 C
ATOM 272 NH1 ARG A 17 95.484 61.628 37.439 1.00 0.00 N
ATOM 273 NH2 ARG A 17 94.338 63.194 38.641 1.00 0.00 N
ATOM 274 H ARG A 17 89.339 59.699 36.490 1.00 0.00 H
ATOM 275 HA ARG A 17 91.527 58.180 35.651 1.00 0.00 H
ATOM 276 1HB ARG A 17 91.146 60.551 35.053 1.00 0.00 H
ATOM 277 2HB ARG A 17 91.567 61.034 36.689 1.00 0.00 H
ATOM 278 1HG ARG A 17 93.840 59.958 36.287 1.00 0.00 H
ATOM 279 2HG ARG A 17 93.368 59.857 34.574 1.00 0.00 H
ATOM 280 1HD ARG A 17 94.645 61.839 34.936 1.00 0.00 H
ATOM 281 2HD ARG A 17 92.957 62.283 34.595 1.00 0.00 H
ATOM 282 HE ARG A 17 92.808 63.215 36.676 1.00 0.00 H
ATOM 283 1HH1 ARG A 17 95.587 61.067 36.605 1.00 0.00 H
ATOM 284 2HH1 ARG A 17 96.159 61.550 38.186 1.00 0.00 H
ATOM 285 1HH2 ARG A 17 93.560 63.834 38.727 1.00 0.00 H
ATOM 286 2HH2 ARG A 17 95.012 63.116 39.388 1.00 0.00 H
ATOM 287 N GLU A 18 91.996 59.340 38.722 1.00 0.00 N
ATOM 288 CA GLU A 18 92.840 59.209 39.904 1.00 0.00 C
ATOM 289 C GLU A 18 92.517 57.935 40.674 1.00 0.00 C
ATOM 290 O GLU A 18 93.416 57.195 41.073 1.00 0.00 O
ATOM 291 CB GLU A 18 92.671 60.426 40.818 1.00 0.00 C
ATOM 292 CG GLU A 18 93.558 60.411 42.054 1.00 0.00 C
ATOM 293 CD GLU A 18 95.024 60.457 41.723 1.00 0.00 C
ATOM 294 OE1 GLU A 18 95.356 60.875 40.640 1.00 0.00 O
ATOM 295 OE2 GLU A 18 95.813 60.075 42.555 1.00 0.00 O
ATOM 296 H GLU A 18 91.270 60.042 38.712 1.00 0.00 H
ATOM 297 HA GLU A 18 93.882 59.169 39.583 1.00 0.00 H
ATOM 298 1HB GLU A 18 92.892 61.335 40.258 1.00 0.00 H
ATOM 299 2HB GLU A 18 91.635 60.490 41.150 1.00 0.00 H
ATOM 300 1HG GLU A 18 93.311 61.272 42.676 1.00 0.00 H
ATOM 301 2HG GLU A 18 93.348 59.510 42.629 1.00 0.00 H
ATOM 302 N ALA A 19 91.228 57.685 40.879 1.00 0.00 N
ATOM 303 CA ALA A 19 90.786 56.542 41.670 1.00 0.00 C
ATOM 304 C ALA A 19 91.146 55.229 40.988 1.00 0.00 C
ATOM 305 O ALA A 19 91.590 54.282 41.637 1.00 0.00 O
ATOM 306 CB ALA A 19 89.287 56.617 41.916 1.00 0.00 C
ATOM 307 H ALA A 19 90.537 58.303 40.478 1.00 0.00 H
ATOM 308 HA ALA A 19 91.283 56.580 42.640 1.00 0.00 H
ATOM 309 1HB ALA A 19 88.972 55.757 42.507 1.00 0.00 H
ATOM 310 2HB ALA A 19 89.052 57.534 42.456 1.00 0.00 H
ATOM 311 3HB ALA A 19 88.761 56.613 40.963 1.00 0.00 H
ATOM 312 N GLU A 20 90.953 55.178 39.674 1.00 0.00 N
ATOM 313 CA GLU A 20 91.292 53.993 38.895 1.00 0.00 C
ATOM 314 C GLU A 20 92.787 53.705 38.953 1.00 0.00 C
ATOM 315 O GLU A 20 93.202 52.561 39.137 1.00 0.00 O
ATOM 316 CB GLU A 20 90.852 54.167 37.440 1.00 0.00 C
ATOM 317 CG GLU A 20 91.106 52.953 36.557 1.00 0.00 C
ATOM 318 CD GLU A 20 90.613 53.141 35.149 1.00 0.00 C
ATOM 319 OE1 GLU A 20 89.601 53.777 34.974 1.00 0.00 O
ATOM 320 OE2 GLU A 20 91.249 52.647 34.248 1.00 0.00 O
ATOM 321 H GLU A 20 90.560 55.980 39.203 1.00 0.00 H
ATOM 322 HA GLU A 20 90.756 53.139 39.312 1.00 0.00 H
ATOM 323 1HB GLU A 20 89.785 54.388 37.406 1.00 0.00 H
ATOM 324 2HB GLU A 20 91.376 55.016 37.000 1.00 0.00 H
ATOM 325 1HG GLU A 20 92.177 52.753 36.531 1.00 0.00 H
ATOM 326 2HG GLU A 20 90.613 52.087 36.997 1.00 0.00 H
ATOM 327 N ARG A 21 93.592 54.751 38.794 1.00 0.00 N
ATOM 328 CA ARG A 21 95.042 54.620 38.874 1.00 0.00 C
ATOM 329 C ARG A 21 95.462 53.927 40.164 1.00 0.00 C
ATOM 330 O ARG A 21 96.242 52.975 40.142 1.00 0.00 O
ATOM 331 CB ARG A 21 95.707 55.987 38.797 1.00 0.00 C
ATOM 332 CG ARG A 21 97.227 55.960 38.823 1.00 0.00 C
ATOM 333 CD ARG A 21 97.798 57.324 38.967 1.00 0.00 C
ATOM 334 NE ARG A 21 97.496 57.904 40.266 1.00 0.00 N
ATOM 335 CZ ARG A 21 98.134 57.592 41.410 1.00 0.00 C
ATOM 336 NH1 ARG A 21 99.106 56.707 41.401 1.00 0.00 N
ATOM 337 NH2 ARG A 21 97.785 58.177 42.543 1.00 0.00 N
ATOM 338 H ARG A 21 93.189 55.659 38.612 1.00 0.00 H
ATOM 339 HA ARG A 21 95.383 54.023 38.029 1.00 0.00 H
ATOM 340 1HB ARG A 21 95.402 56.488 37.880 1.00 0.00 H
ATOM 341 2HB ARG A 21 95.373 56.602 39.633 1.00 0.00 H
ATOM 342 1HG ARG A 21 97.566 55.356 39.665 1.00 0.00 H
ATOM 343 2HG ARG A 21 97.600 55.529 37.894 1.00 0.00 H
ATOM 344 1HD ARG A 21 98.881 57.279 38.858 1.00 0.00 H
ATOM 345 2HD ARG A 21 97.382 57.975 38.199 1.00 0.00 H
ATOM 346 HE ARG A 21 96.754 58.590 40.314 1.00 0.00 H
ATOM 347 1HH1 ARG A 21 99.373 56.260 40.535 1.00 0.00 H
ATOM 348 2HH1 ARG A 21 99.585 56.473 42.258 1.00 0.00 H
ATOM 349 1HH2 ARG A 21 97.037 58.858 42.551 1.00 0.00 H
ATOM 350 2HH2 ARG A 21 98.263 57.943 43.400 1.00 0.00 H
ATOM 351 N GLU A 22 94.939 54.409 41.286 1.00 0.00 N
ATOM 352 CA GLU A 22 95.246 53.826 42.587 1.00 0.00 C
ATOM 353 C GLU A 22 94.754 52.387 42.675 1.00 0.00 C
ATOM 354 O GLU A 22 95.437 51.519 43.220 1.00 0.00 O
ATOM 355 CB GLU A 22 94.619 54.659 43.707 1.00 0.00 C
ATOM 356 CG GLU A 22 95.257 56.027 43.905 1.00 0.00 C
ATOM 357 CD GLU A 22 94.611 56.820 45.007 1.00 0.00 C
ATOM 358 OE1 GLU A 22 93.549 56.443 45.439 1.00 0.00 O
ATOM 359 OE2 GLU A 22 95.181 57.804 45.417 1.00 0.00 O
ATOM 360 H GLU A 22 94.314 55.201 41.238 1.00 0.00 H
ATOM 361 HA GLU A 22 96.328 53.834 42.723 1.00 0.00 H
ATOM 362 1HB GLU A 22 93.560 54.811 43.498 1.00 0.00 H
ATOM 363 2HB GLU A 22 94.693 54.116 44.649 1.00 0.00 H
ATOM 364 1HG GLU A 22 96.313 55.894 44.140 1.00 0.00 H
ATOM 365 2HG GLU A 22 95.189 56.587 42.973 1.00 0.00 H
ATOM 366 N ALA A 23 93.564 52.140 42.137 1.00 0.00 N
ATOM 367 CA ALA A 23 92.983 50.803 42.143 1.00 0.00 C
ATOM 368 C ALA A 23 93.836 49.828 41.341 1.00 0.00 C
ATOM 369 O ALA A 23 93.987 48.666 41.717 1.00 0.00 O
ATOM 370 CB ALA A 23 91.564 50.839 41.594 1.00 0.00 C
ATOM 371 H ALA A 23 93.050 52.898 41.712 1.00 0.00 H
ATOM 372 HA ALA A 23 92.930 50.454 43.175 1.00 0.00 H
ATOM 373 1HB ALA A 23 91.144 49.834 41.605 1.00 0.00 H
ATOM 374 2HB ALA A 23 90.952 51.495 42.213 1.00 0.00 H
ATOM 375 3HB ALA A 23 91.579 51.215 40.572 1.00 0.00 H
ATOM 376 N ARG A 24 94.392 50.308 40.234 1.00 0.00 N
ATOM 377 CA ARG A 24 95.254 49.488 39.391 1.00 0.00 C
ATOM 378 C ARG A 24 96.553 49.140 40.105 1.00 0.00 C
ATOM 379 O ARG A 24 97.068 48.030 39.972 1.00 0.00 O
ATOM 380 CB ARG A 24 95.571 50.208 38.089 1.00 0.00 C
ATOM 381 CG ARG A 24 94.421 50.274 37.097 1.00 0.00 C
ATOM 382 CD ARG A 24 94.807 50.991 35.855 1.00 0.00 C
ATOM 383 NE ARG A 24 93.709 51.056 34.903 1.00 0.00 N
ATOM 384 CZ ARG A 24 93.415 50.094 34.008 1.00 0.00 C
ATOM 385 NH1 ARG A 24 94.143 49.001 33.954 1.00 0.00 N
ATOM 386 NH2 ARG A 24 92.393 50.249 33.183 1.00 0.00 N
ATOM 387 H ARG A 24 94.213 51.266 39.969 1.00 0.00 H
ATOM 388 HA ARG A 24 94.727 48.563 39.154 1.00 0.00 H
ATOM 389 1HB ARG A 24 95.880 51.230 38.304 1.00 0.00 H
ATOM 390 2HB ARG A 24 96.406 49.712 37.593 1.00 0.00 H
ATOM 391 1HG ARG A 24 94.113 49.264 36.829 1.00 0.00 H
ATOM 392 2HG ARG A 24 93.580 50.802 37.550 1.00 0.00 H
ATOM 393 1HD ARG A 24 95.107 52.009 36.100 1.00 0.00 H
ATOM 394 2HD ARG A 24 95.639 50.472 35.380 1.00 0.00 H
ATOM 395 HE ARG A 24 93.126 51.882 34.914 1.00 0.00 H
ATOM 396 1HH1 ARG A 24 94.924 48.882 34.584 1.00 0.00 H
ATOM 397 2HH1 ARG A 24 93.922 48.279 33.282 1.00 0.00 H
ATOM 398 1HH2 ARG A 24 91.833 51.089 33.225 1.00 0.00 H
ATOM 399 2HH2 ARG A 24 92.173 49.528 32.512 1.00 0.00 H
ATOM 400 N GLU A 25 97.079 50.095 40.864 1.00 0.00 N
ATOM 401 CA GLU A 25 98.290 49.874 41.645 1.00 0.00 C
ATOM 402 C GLU A 25 98.035 48.907 42.795 1.00 0.00 C
ATOM 403 O GLU A 25 98.881 48.072 43.116 1.00 0.00 O
ATOM 404 CB GLU A 25 98.824 51.200 42.190 1.00 0.00 C
ATOM 405 CG GLU A 25 99.386 52.135 41.129 1.00 0.00 C
ATOM 406 CD GLU A 25 99.866 53.442 41.696 1.00 0.00 C
ATOM 407 OE1 GLU A 25 99.708 53.651 42.874 1.00 0.00 O
ATOM 408 OE2 GLU A 25 100.392 54.233 40.949 1.00 0.00 O
ATOM 409 H GLU A 25 96.629 50.999 40.901 1.00 0.00 H
ATOM 410 HA GLU A 25 99.051 49.446 40.991 1.00 0.00 H
ATOM 411 1HB GLU A 25 98.025 51.728 42.711 1.00 0.00 H
ATOM 412 2HB GLU A 25 99.614 51.004 42.915 1.00 0.00 H
ATOM 413 1HG GLU A 25 100.219 51.642 40.628 1.00 0.00 H
ATOM 414 2HG GLU A 25 98.614 52.329 40.385 1.00 0.00 H
ATOM 415 N ARG A 26 96.864 49.026 43.412 1.00 0.00 N
ATOM 416 CA ARG A 26 96.489 48.152 44.517 1.00 0.00 C
ATOM 417 C ARG A 26 96.015 46.796 44.010 1.00 0.00 C
ATOM 418 O ARG A 26 96.130 45.787 44.706 1.00 0.00 O
ATOM 419 CB ARG A 26 95.390 48.790 45.354 1.00 0.00 C
ATOM 420 CG ARG A 26 95.825 49.997 46.168 1.00 0.00 C
ATOM 421 CD ARG A 26 94.701 50.560 46.959 1.00 0.00 C
ATOM 422 NE ARG A 26 95.116 51.707 47.751 1.00 0.00 N
ATOM 423 CZ ARG A 26 94.300 52.420 48.552 1.00 0.00 C
ATOM 424 NH1 ARG A 26 93.031 52.092 48.656 1.00 0.00 N
ATOM 425 NH2 ARG A 26 94.775 53.449 49.232 1.00 0.00 N
ATOM 426 H ARG A 26 96.218 49.740 43.108 1.00 0.00 H
ATOM 427 HA ARG A 26 97.363 48.002 45.152 1.00 0.00 H
ATOM 428 1HB ARG A 26 94.575 49.107 44.704 1.00 0.00 H
ATOM 429 2HB ARG A 26 94.986 48.052 46.047 1.00 0.00 H
ATOM 430 1HG ARG A 26 96.617 49.704 46.858 1.00 0.00 H
ATOM 431 2HG ARG A 26 96.196 50.774 45.498 1.00 0.00 H
ATOM 432 1HD ARG A 26 93.907 50.881 46.286 1.00 0.00 H
ATOM 433 2HD ARG A 26 94.316 49.800 47.637 1.00 0.00 H
ATOM 434 HE ARG A 26 96.086 51.990 47.697 1.00 0.00 H
ATOM 435 1HH1 ARG A 26 92.668 51.306 48.136 1.00 0.00 H
ATOM 436 2HH1 ARG A 26 92.420 52.627 49.256 1.00 0.00 H
ATOM 437 1HH2 ARG A 26 95.751 53.701 49.152 1.00 0.00 H
ATOM 438 2HH2 ARG A 26 94.164 53.983 49.832 1.00 0.00 H
ATOM 439 N GLY A 27 95.481 46.778 42.793 1.00 0.00 N
ATOM 440 CA GLY A 27 94.805 45.597 42.270 1.00 0.00 C
ATOM 441 C GLY A 27 93.398 45.470 42.841 1.00 0.00 C
ATOM 442 O GLY A 27 93.071 44.479 43.495 1.00 0.00 O
ATOM 443 H GLY A 27 95.545 47.605 42.216 1.00 0.00 H
ATOM 444 1HA GLY A 27 94.756 45.658 41.183 1.00 0.00 H
ATOM 445 2HA GLY A 27 95.383 44.708 42.517 1.00 0.00 H
ATOM 446 N ALA A 28 92.570 46.477 42.590 1.00 0.00 N
ATOM 447 CA ALA A 28 91.232 46.531 43.167 1.00 0.00 C
ATOM 448 C ALA A 28 90.204 46.975 42.134 1.00 0.00 C
ATOM 449 O ALA A 28 90.556 47.532 41.094 1.00 0.00 O
ATOM 450 CB ALA A 28 91.210 47.462 44.370 1.00 0.00 C
ATOM 451 H ALA A 28 92.874 47.226 41.984 1.00 0.00 H
ATOM 452 HA ALA A 28 90.966 45.533 43.517 1.00 0.00 H
ATOM 453 1HB ALA A 28 90.204 47.491 44.789 1.00 0.00 H
ATOM 454 2HB ALA A 28 91.907 47.098 45.124 1.00 0.00 H
ATOM 455 3HB ALA A 28 91.502 48.464 44.059 1.00 0.00 H
ATOM 456 N GLU A 29 88.932 46.727 42.427 1.00 0.00 N
ATOM 457 CA GLU A 29 87.846 47.158 41.555 1.00 0.00 C
ATOM 458 C GLU A 29 87.256 48.482 42.023 1.00 0.00 C
ATOM 459 O GLU A 29 86.755 48.588 43.143 1.00 0.00 O
ATOM 460 CB GLU A 29 86.750 46.092 41.500 1.00 0.00 C
ATOM 461 CG GLU A 29 85.579 46.440 40.593 1.00 0.00 C
ATOM 462 CD GLU A 29 84.520 45.373 40.569 1.00 0.00 C
ATOM 463 OE1 GLU A 29 84.701 44.368 41.214 1.00 0.00 O
ATOM 464 OE2 GLU A 29 83.528 45.564 39.906 1.00 0.00 O
ATOM 465 H GLU A 29 88.712 46.226 43.276 1.00 0.00 H
ATOM 466 HA GLU A 29 88.243 47.289 40.548 1.00 0.00 H
ATOM 467 1HB GLU A 29 87.176 45.151 41.150 1.00 0.00 H
ATOM 468 2HB GLU A 29 86.358 45.921 42.503 1.00 0.00 H
ATOM 469 1HG GLU A 29 85.132 47.372 40.937 1.00 0.00 H
ATOM 470 2HG GLU A 29 85.951 46.599 39.582 1.00 0.00 H
ATOM 471 N MET A 30 87.319 49.490 41.160 1.00 0.00 N
ATOM 472 CA MET A 30 86.882 50.834 41.519 1.00 0.00 C
ATOM 473 C MET A 30 85.563 51.184 40.842 1.00 0.00 C
ATOM 474 O MET A 30 85.456 51.153 39.616 1.00 0.00 O
ATOM 475 CB MET A 30 87.957 51.855 41.150 1.00 0.00 C
ATOM 476 CG MET A 30 87.687 53.265 41.656 1.00 0.00 C
ATOM 477 SD MET A 30 86.445 54.130 40.675 1.00 0.00 S
ATOM 478 CE MET A 30 87.364 54.449 39.172 1.00 0.00 C
ATOM 479 H MET A 30 87.679 49.321 40.232 1.00 0.00 H
ATOM 480 HA MET A 30 86.742 50.876 42.600 1.00 0.00 H
ATOM 481 1HB MET A 30 88.917 51.534 41.553 1.00 0.00 H
ATOM 482 2HB MET A 30 88.057 51.903 40.065 1.00 0.00 H
ATOM 483 1HG MET A 30 87.342 53.221 42.688 1.00 0.00 H
ATOM 484 2HG MET A 30 88.610 53.844 41.631 1.00 0.00 H
ATOM 485 1HE MET A 30 86.728 54.981 38.463 1.00 0.00 H
ATOM 486 2HE MET A 30 88.239 55.058 39.403 1.00 0.00 H
ATOM 487 3HE MET A 30 87.685 53.504 38.733 1.00 0.00 H
ATOM 488 N ARG A 31 84.560 51.516 41.648 1.00 0.00 N
ATOM 489 CA ARG A 31 83.297 52.026 41.129 1.00 0.00 C
ATOM 490 C ARG A 31 82.945 53.368 41.758 1.00 0.00 C
ATOM 491 O ARG A 31 83.387 53.682 42.863 1.00 0.00 O
ATOM 492 CB ARG A 31 82.171 51.037 41.390 1.00 0.00 C
ATOM 493 CG ARG A 31 82.422 49.630 40.869 1.00 0.00 C
ATOM 494 CD ARG A 31 82.375 49.578 39.385 1.00 0.00 C
ATOM 495 NE ARG A 31 82.652 48.243 38.881 1.00 0.00 N
ATOM 496 CZ ARG A 31 82.619 47.894 37.580 1.00 0.00 C
ATOM 497 NH1 ARG A 31 82.322 48.792 36.666 1.00 0.00 N
ATOM 498 NH2 ARG A 31 82.887 46.651 37.222 1.00 0.00 N
ATOM 499 H ARG A 31 84.676 51.411 42.646 1.00 0.00 H
ATOM 500 HA ARG A 31 83.395 52.160 40.051 1.00 0.00 H
ATOM 501 1HB ARG A 31 81.993 50.964 42.462 1.00 0.00 H
ATOM 502 2HB ARG A 31 81.253 51.400 40.929 1.00 0.00 H
ATOM 503 1HG ARG A 31 83.407 49.293 41.193 1.00 0.00 H
ATOM 504 2HG ARG A 31 81.660 48.956 41.260 1.00 0.00 H
ATOM 505 1HD ARG A 31 81.384 49.873 39.042 1.00 0.00 H
ATOM 506 2HD ARG A 31 83.119 50.259 38.974 1.00 0.00 H
ATOM 507 HE ARG A 31 82.885 47.525 39.554 1.00 0.00 H
ATOM 508 1HH1 ARG A 31 82.117 49.742 36.940 1.00 0.00 H
ATOM 509 2HH1 ARG A 31 82.297 48.531 35.691 1.00 0.00 H
ATOM 510 1HH2 ARG A 31 83.116 45.961 37.924 1.00 0.00 H
ATOM 511 2HH2 ARG A 31 82.863 46.390 36.247 1.00 0.00 H
ATOM 512 N TYR A 32 82.147 54.158 41.047 1.00 0.00 N
ATOM 513 CA TYR A 32 81.707 55.454 41.550 1.00 0.00 C
ATOM 514 C TYR A 32 80.339 55.825 40.992 1.00 0.00 C
ATOM 515 O TYR A 32 79.926 55.320 39.948 1.00 0.00 O
ATOM 516 CB TYR A 32 82.732 56.538 41.206 1.00 0.00 C
ATOM 517 CG TYR A 32 82.855 56.813 39.724 1.00 0.00 C
ATOM 518 CD1 TYR A 32 82.077 57.800 39.135 1.00 0.00 C
ATOM 519 CD2 TYR A 32 83.745 56.080 38.953 1.00 0.00 C
ATOM 520 CE1 TYR A 32 82.189 58.052 37.781 1.00 0.00 C
ATOM 521 CE2 TYR A 32 83.857 56.332 37.600 1.00 0.00 C
ATOM 522 CZ TYR A 32 83.084 57.313 37.014 1.00 0.00 C
ATOM 523 OH TYR A 32 83.195 57.564 35.666 1.00 0.00 O
ATOM 524 H TYR A 32 81.838 53.853 40.136 1.00 0.00 H
ATOM 525 HA TYR A 32 81.638 55.399 42.637 1.00 0.00 H
ATOM 526 1HB TYR A 32 82.458 57.469 41.704 1.00 0.00 H
ATOM 527 2HB TYR A 32 83.712 56.243 41.579 1.00 0.00 H
ATOM 528 HD1 TYR A 32 81.377 58.376 39.740 1.00 0.00 H
ATOM 529 HD2 TYR A 32 84.355 55.304 39.416 1.00 0.00 H
ATOM 530 HE1 TYR A 32 81.578 58.826 37.319 1.00 0.00 H
ATOM 531 HE2 TYR A 32 84.556 55.755 36.994 1.00 0.00 H
ATOM 532 HH TYR A 32 82.571 58.250 35.416 1.00 0.00 H
ATOM 533 N ARG A 33 79.640 56.711 41.694 1.00 0.00 N
ATOM 534 CA ARG A 33 78.340 57.192 41.242 1.00 0.00 C
ATOM 535 C ARG A 33 78.252 58.710 41.333 1.00 0.00 C
ATOM 536 O ARG A 33 78.483 59.292 42.393 1.00 0.00 O
ATOM 537 CB ARG A 33 77.223 56.572 42.069 1.00 0.00 C
ATOM 538 CG ARG A 33 77.093 55.063 41.939 1.00 0.00 C
ATOM 539 CD ARG A 33 75.897 54.550 42.655 1.00 0.00 C
ATOM 540 NE ARG A 33 75.985 54.778 44.089 1.00 0.00 N
ATOM 541 CZ ARG A 33 74.952 54.667 44.946 1.00 0.00 C
ATOM 542 NH1 ARG A 33 73.761 54.332 44.500 1.00 0.00 N
ATOM 543 NH2 ARG A 33 75.134 54.895 46.235 1.00 0.00 N
ATOM 544 H ARG A 33 80.020 57.061 42.562 1.00 0.00 H
ATOM 545 HA ARG A 33 78.204 56.896 40.202 1.00 0.00 H
ATOM 546 1HB ARG A 33 77.382 56.799 43.122 1.00 0.00 H
ATOM 547 2HB ARG A 33 76.269 57.011 41.779 1.00 0.00 H
ATOM 548 1HG ARG A 33 77.003 54.795 40.886 1.00 0.00 H
ATOM 549 2HG ARG A 33 77.978 54.583 42.361 1.00 0.00 H
ATOM 550 1HD ARG A 33 75.007 55.056 42.284 1.00 0.00 H
ATOM 551 2HD ARG A 33 75.803 53.479 42.486 1.00 0.00 H
ATOM 552 HE ARG A 33 76.886 55.037 44.469 1.00 0.00 H
ATOM 553 1HH1 ARG A 33 73.621 54.158 43.515 1.00 0.00 H
ATOM 554 2HH1 ARG A 33 72.986 54.249 45.142 1.00 0.00 H
ATOM 555 1HH2 ARG A 33 76.050 55.153 46.578 1.00 0.00 H
ATOM 556 2HH2 ARG A 33 74.360 54.812 46.877 1.00 0.00 H
ATOM 557 N LYS A 34 77.916 59.346 40.216 1.00 0.00 N
ATOM 558 CA LYS A 34 77.786 60.798 40.170 1.00 0.00 C
ATOM 559 C LYS A 34 76.413 61.243 40.657 1.00 0.00 C
ATOM 560 O LYS A 34 75.388 60.756 40.182 1.00 0.00 O
ATOM 561 CB LYS A 34 78.035 61.314 38.752 1.00 0.00 C
ATOM 562 CG LYS A 34 78.012 62.831 38.622 1.00 0.00 C
ATOM 563 CD LYS A 34 78.300 63.267 37.193 1.00 0.00 C
ATOM 564 CE LYS A 34 78.273 64.782 37.059 1.00 0.00 C
ATOM 565 NZ LYS A 34 78.506 65.222 35.657 1.00 0.00 N
ATOM 566 H LYS A 34 77.747 58.811 39.377 1.00 0.00 H
ATOM 567 HA LYS A 34 78.546 61.234 40.820 1.00 0.00 H
ATOM 568 1HB LYS A 34 79.006 60.962 38.402 1.00 0.00 H
ATOM 569 2HB LYS A 34 77.278 60.909 38.080 1.00 0.00 H
ATOM 570 1HG LYS A 34 77.032 63.207 38.917 1.00 0.00 H
ATOM 571 2HG LYS A 34 78.762 63.264 39.283 1.00 0.00 H
ATOM 572 1HD LYS A 34 79.282 62.901 36.891 1.00 0.00 H
ATOM 573 2HD LYS A 34 77.552 62.840 36.524 1.00 0.00 H
ATOM 574 1HE LYS A 34 77.306 65.159 37.390 1.00 0.00 H
ATOM 575 2HE LYS A 34 79.044 65.217 37.696 1.00 0.00 H
ATOM 576 1HZ LYS A 34 78.481 66.231 35.611 1.00 0.00 H
ATOM 577 2HZ LYS A 34 79.410 64.893 35.346 1.00 0.00 H
ATOM 578 3HZ LYS A 34 77.786 64.841 35.060 1.00 0.00 H
ATOM 579 N HIS A 35 76.401 62.172 41.607 1.00 0.00 N
ATOM 580 CA HIS A 35 75.153 62.700 42.146 1.00 0.00 C
ATOM 581 C HIS A 35 75.156 64.223 42.151 1.00 0.00 C
ATOM 582 O HIS A 35 75.165 64.850 43.210 1.00 0.00 O
ATOM 583 CB HIS A 35 74.914 62.180 43.567 1.00 0.00 C
ATOM 584 CG HIS A 35 74.852 60.686 43.658 1.00 0.00 C
ATOM 585 ND1 HIS A 35 73.770 59.958 43.210 1.00 0.00 N
ATOM 586 CD2 HIS A 35 75.737 59.786 44.146 1.00 0.00 C
ATOM 587 CE1 HIS A 35 73.994 58.672 43.419 1.00 0.00 C
ATOM 588 NE2 HIS A 35 75.179 58.541 43.985 1.00 0.00 N
ATOM 589 H HIS A 35 77.278 62.521 41.966 1.00 0.00 H
ATOM 590 HA HIS A 35 74.331 62.354 41.518 1.00 0.00 H
ATOM 591 1HB HIS A 35 75.712 62.529 44.222 1.00 0.00 H
ATOM 592 2HB HIS A 35 73.976 62.584 43.949 1.00 0.00 H
ATOM 593 HD1 HIS A 35 72.974 60.319 42.726 1.00 0.00 H
ATOM 594 HD2 HIS A 35 76.723 59.888 44.601 1.00 0.00 H
ATOM 595 HE1 HIS A 35 73.253 57.926 43.131 1.00 0.00 H
ATOM 596 N GLY A 36 75.148 64.814 40.960 1.00 0.00 N
ATOM 597 CA GLY A 36 75.137 66.265 40.825 1.00 0.00 C
ATOM 598 C GLY A 36 76.532 66.847 41.010 1.00 0.00 C
ATOM 599 O GLY A 36 77.390 66.717 40.137 1.00 0.00 O
ATOM 600 H GLY A 36 75.151 64.242 40.128 1.00 0.00 H
ATOM 601 1HA GLY A 36 74.753 66.536 39.841 1.00 0.00 H
ATOM 602 2HA GLY A 36 74.459 66.694 41.563 1.00 0.00 H
ATOM 603 N ASN A 37 76.754 67.489 42.153 1.00 0.00 N
ATOM 604 CA ASN A 37 78.051 68.078 42.462 1.00 0.00 C
ATOM 605 C ASN A 37 78.852 67.184 43.400 1.00 0.00 C
ATOM 606 O ASN A 37 79.990 67.498 43.749 1.00 0.00 O
ATOM 607 CB ASN A 37 77.880 69.462 43.059 1.00 0.00 C
ATOM 608 CG ASN A 37 77.334 70.455 42.071 1.00 0.00 C
ATOM 609 OD1 ASN A 37 77.697 70.437 40.889 1.00 0.00 O
ATOM 610 ND2 ASN A 37 76.468 71.321 42.531 1.00 0.00 N
ATOM 611 H ASN A 37 76.004 67.570 42.824 1.00 0.00 H
ATOM 612 HA ASN A 37 78.607 68.197 41.531 1.00 0.00 H
ATOM 613 1HB ASN A 37 77.204 69.409 43.914 1.00 0.00 H
ATOM 614 2HB ASN A 37 78.842 69.823 43.424 1.00 0.00 H
ATOM 615 1HD2 ASN A 37 76.071 72.006 41.918 1.00 0.00 H
ATOM 616 2HD2 ASN A 37 76.203 71.300 43.494 1.00 0.00 H
ATOM 617 N GLU A 38 78.252 66.070 43.804 1.00 0.00 N
ATOM 618 CA GLU A 38 78.911 65.126 44.698 1.00 0.00 C
ATOM 619 C GLU A 38 79.021 63.747 44.058 1.00 0.00 C
ATOM 620 O GLU A 38 78.050 63.229 43.506 1.00 0.00 O
ATOM 621 CB GLU A 38 78.152 65.025 46.022 1.00 0.00 C
ATOM 622 CG GLU A 38 78.799 64.107 47.050 1.00 0.00 C
ATOM 623 CD GLU A 38 78.058 64.078 48.357 1.00 0.00 C
ATOM 624 OE1 GLU A 38 77.294 63.165 48.566 1.00 0.00 O
ATOM 625 OE2 GLU A 38 78.255 64.969 49.149 1.00 0.00 O
ATOM 626 H GLU A 38 77.314 65.873 43.485 1.00 0.00 H
ATOM 627 HA GLU A 38 79.916 65.494 44.910 1.00 0.00 H
ATOM 628 1HB GLU A 38 78.064 66.016 46.468 1.00 0.00 H
ATOM 629 2HB GLU A 38 77.142 64.659 45.836 1.00 0.00 H
ATOM 630 1HG GLU A 38 78.838 63.096 46.645 1.00 0.00 H
ATOM 631 2HG GLU A 38 79.822 64.438 47.224 1.00 0.00 H
ATOM 632 N ILE A 39 80.209 63.158 44.135 1.00 0.00 N
ATOM 633 CA ILE A 39 80.448 61.838 43.564 1.00 0.00 C
ATOM 634 C ILE A 39 80.916 60.853 44.628 1.00 0.00 C
ATOM 635 O ILE A 39 81.874 61.117 45.354 1.00 0.00 O
ATOM 636 CB ILE A 39 81.493 61.909 42.435 1.00 0.00 C
ATOM 637 CG1 ILE A 39 81.007 62.833 41.315 1.00 0.00 C
ATOM 638 CG2 ILE A 39 81.786 60.519 41.893 1.00 0.00 C
ATOM 639 CD1 ILE A 39 82.039 63.085 40.240 1.00 0.00 C
ATOM 640 H ILE A 39 80.967 63.636 44.602 1.00 0.00 H
ATOM 641 HA ILE A 39 79.514 61.472 43.135 1.00 0.00 H
ATOM 642 HB ILE A 39 82.416 62.341 42.820 1.00 0.00 H
ATOM 643 1HG1 ILE A 39 80.123 62.401 40.845 1.00 0.00 H
ATOM 644 2HG1 ILE A 39 80.714 63.794 41.737 1.00 0.00 H
ATOM 645 1HG2 ILE A 39 82.526 60.587 41.096 1.00 0.00 H
ATOM 646 2HG2 ILE A 39 82.174 59.891 42.694 1.00 0.00 H
ATOM 647 3HG2 ILE A 39 80.869 60.080 41.500 1.00 0.00 H
ATOM 648 1HD1 ILE A 39 81.621 63.748 39.482 1.00 0.00 H
ATOM 649 2HD1 ILE A 39 82.920 63.551 40.684 1.00 0.00 H
ATOM 650 3HD1 ILE A 39 82.322 62.140 39.778 1.00 0.00 H
ATOM 651 N GLU A 40 80.233 59.717 44.716 1.00 0.00 N
ATOM 652 CA GLU A 40 80.571 58.694 45.699 1.00 0.00 C
ATOM 653 C GLU A 40 81.435 57.602 45.082 1.00 0.00 C
ATOM 654 O GLU A 40 81.063 56.995 44.078 1.00 0.00 O
ATOM 655 CB GLU A 40 79.299 58.080 46.288 1.00 0.00 C
ATOM 656 CG GLU A 40 79.547 57.008 47.340 1.00 0.00 C
ATOM 657 CD GLU A 40 78.277 56.440 47.907 1.00 0.00 C
ATOM 658 OE1 GLU A 40 77.611 55.711 47.212 1.00 0.00 O
ATOM 659 OE2 GLU A 40 77.971 56.736 49.039 1.00 0.00 O
ATOM 660 H GLU A 40 79.460 59.557 44.085 1.00 0.00 H
ATOM 661 HA GLU A 40 81.127 59.165 46.510 1.00 0.00 H
ATOM 662 1HB GLU A 40 78.694 58.863 46.745 1.00 0.00 H
ATOM 663 2HB GLU A 40 78.707 57.633 45.489 1.00 0.00 H
ATOM 664 1HG GLU A 40 80.124 56.200 46.891 1.00 0.00 H
ATOM 665 2HG GLU A 40 80.140 57.437 48.147 1.00 0.00 H
ATOM 666 N VAL A 41 82.591 57.356 45.689 1.00 0.00 N
ATOM 667 CA VAL A 41 83.535 56.373 45.171 1.00 0.00 C
ATOM 668 C VAL A 41 83.698 55.205 46.135 1.00 0.00 C
ATOM 669 O VAL A 41 84.094 55.388 47.286 1.00 0.00 O
ATOM 670 CB VAL A 41 84.908 57.028 44.926 1.00 0.00 C
ATOM 671 CG1 VAL A 41 85.892 56.008 44.373 1.00 0.00 C
ATOM 672 CG2 VAL A 41 84.757 58.204 43.974 1.00 0.00 C
ATOM 673 H VAL A 41 82.822 57.864 46.532 1.00 0.00 H
ATOM 674 HA VAL A 41 83.154 55.994 44.223 1.00 0.00 H
ATOM 675 HB VAL A 41 85.308 57.378 45.877 1.00 0.00 H
ATOM 676 1HG1 VAL A 41 86.857 56.488 44.205 1.00 0.00 H
ATOM 677 2HG1 VAL A 41 86.012 55.194 45.086 1.00 0.00 H
ATOM 678 3HG1 VAL A 41 85.516 55.614 43.429 1.00 0.00 H
ATOM 679 1HG2 VAL A 41 85.731 58.663 43.805 1.00 0.00 H
ATOM 680 2HG2 VAL A 41 84.351 57.855 43.024 1.00 0.00 H
ATOM 681 3HG2 VAL A 41 84.081 58.940 44.409 1.00 0.00 H
ATOM 682 N THR A 42 83.391 54.004 45.658 1.00 0.00 N
ATOM 683 CA THR A 42 83.577 52.794 46.450 1.00 0.00 C
ATOM 684 C THR A 42 84.398 51.759 45.692 1.00 0.00 C
ATOM 685 O THR A 42 84.061 51.389 44.567 1.00 0.00 O
ATOM 686 CB THR A 42 82.223 52.183 46.856 1.00 0.00 C
ATOM 687 OG1 THR A 42 81.500 53.115 47.671 1.00 0.00 O
ATOM 688 CG2 THR A 42 82.431 50.892 47.632 1.00 0.00 C
ATOM 689 H THR A 42 83.018 53.926 44.722 1.00 0.00 H
ATOM 690 HA THR A 42 84.107 53.058 47.366 1.00 0.00 H
ATOM 691 HB THR A 42 81.636 51.973 45.962 1.00 0.00 H
ATOM 692 HG1 THR A 42 80.806 53.525 47.150 1.00 0.00 H
ATOM 693 1HG2 THR A 42 81.463 50.475 47.910 1.00 0.00 H
ATOM 694 2HG2 THR A 42 82.970 50.177 47.011 1.00 0.00 H
ATOM 695 3HG2 THR A 42 83.009 51.098 48.532 1.00 0.00 H
ATOM 696 N ARG A 43 85.476 51.295 46.314 1.00 0.00 N
ATOM 697 CA ARG A 43 86.354 50.310 45.693 1.00 0.00 C
ATOM 698 C ARG A 43 86.749 49.223 46.684 1.00 0.00 C
ATOM 699 O ARG A 43 86.943 49.491 47.870 1.00 0.00 O
ATOM 700 CB ARG A 43 87.609 50.978 45.150 1.00 0.00 C
ATOM 701 CG ARG A 43 88.458 51.687 46.193 1.00 0.00 C
ATOM 702 CD ARG A 43 89.561 52.462 45.569 1.00 0.00 C
ATOM 703 NE ARG A 43 90.330 53.203 46.556 1.00 0.00 N
ATOM 704 CZ ARG A 43 91.221 54.169 46.263 1.00 0.00 C
ATOM 705 NH1 ARG A 43 91.445 54.499 45.010 1.00 0.00 N
ATOM 706 NH2 ARG A 43 91.871 54.786 47.235 1.00 0.00 N
ATOM 707 H ARG A 43 85.693 51.633 47.240 1.00 0.00 H
ATOM 708 HA ARG A 43 85.822 49.848 44.861 1.00 0.00 H
ATOM 709 1HB ARG A 43 88.237 50.232 44.665 1.00 0.00 H
ATOM 710 2HB ARG A 43 87.332 51.714 44.395 1.00 0.00 H
ATOM 711 1HG ARG A 43 87.835 52.376 46.763 1.00 0.00 H
ATOM 712 2HG ARG A 43 88.896 50.950 46.868 1.00 0.00 H
ATOM 713 1HD ARG A 43 90.237 51.781 45.052 1.00 0.00 H
ATOM 714 2HD ARG A 43 89.147 53.173 44.855 1.00 0.00 H
ATOM 715 HE ARG A 43 90.184 52.977 47.531 1.00 0.00 H
ATOM 716 1HH1 ARG A 43 90.949 54.028 44.267 1.00 0.00 H
ATOM 717 2HH1 ARG A 43 92.114 55.224 44.791 1.00 0.00 H
ATOM 718 1HH2 ARG A 43 91.699 54.532 48.198 1.00 0.00 H
ATOM 719 2HH2 ARG A 43 92.539 55.510 47.016 1.00 0.00 H
ATOM 720 N CYS A 44 86.868 47.995 46.191 1.00 0.00 N
ATOM 721 CA CYS A 44 87.190 46.855 47.042 1.00 0.00 C
ATOM 722 C CYS A 44 88.313 46.020 46.442 1.00 0.00 C
ATOM 723 O CYS A 44 88.453 45.935 45.222 1.00 0.00 O
ATOM 724 CB CYS A 44 85.959 45.973 47.247 1.00 0.00 C
ATOM 725 SG CYS A 44 84.592 46.797 48.097 1.00 0.00 S
ATOM 726 H CYS A 44 86.731 47.847 45.201 1.00 0.00 H
ATOM 727 HA CYS A 44 87.515 47.230 48.013 1.00 0.00 H
ATOM 728 1HB CYS A 44 85.594 45.626 46.280 1.00 0.00 H
ATOM 729 2HB CYS A 44 86.235 45.093 47.828 1.00 0.00 H
ATOM 730 N CYS A 45 89.113 45.404 47.306 1.00 0.00 N
ATOM 731 CA CYS A 45 90.287 44.660 46.868 1.00 0.00 C
ATOM 732 C CYS A 45 89.890 43.377 46.149 1.00 0.00 C
ATOM 733 O CYS A 45 89.546 43.415 45.001 1.00 0.00 O
ATOM 734 OXT CYS A 45 89.922 42.329 46.732 1.00 0.00 O
ATOM 735 CB CYS A 45 91.181 44.316 48.059 1.00 0.00 C
ATOM 736 SG CYS A 45 90.576 42.937 49.062 1.00 0.00 S
ATOM 737 H CYS A 45 88.901 45.453 48.293 1.00 0.00 H
ATOM 738 HA CYS A 45 90.854 45.285 46.177 1.00 0.00 H
ATOM 739 1HB CYS A 45 92.180 44.061 47.703 1.00 0.00 H
ATOM 740 2HB CYS A 45 91.277 45.187 48.707 1.00 0.00 H
TER
REMARK PDBinfo-LABEL: 1 DISULFIDIZE
REMARK PDBinfo-LABEL: 2 DISULFIDIZE
REMARK PDBinfo-LABEL: 44 DISULFIDIZE
REMARK PDBinfo-LABEL: 45 DISULFIDIZE
# All scores below are weighted scores, not raw scores.
#BEGIN_POSE_ENERGIES_TABLE HH_2.0_17_0001_0001.pdb
label fa_atr fa_rep fa_sol fa_intra_rep fa_elec pro_close hbond_sr_bb hbond_lr_bb hbond_bb_sc hbond_sc dslf_fa13 rama omega fa_dun p_aa_pp yhh_planarity ref total
weights 1 0.55 0.9375 0.005 0.875 1.25 1.17 1.17 1.17 1.1 1.25 0.25 0.625 0.7 0.4 0.625 1 NA
pose -190.117 16.5881 124.786 0.51793 -45.3021 0.02324 -10.4809 -12.3586 -0.54695 -11.0657 -1.95638 -4.28888 3.17928 71.9215 -8.73591 0.0067 -14.8109 -82.6408
CYS:NtermProteinFull:disulfide_1 -2.10348 0.48535 1.86112 0.02596 0.44398 0 0 0 0 0 -0.37639 0 0.08024 3.97996 0 0 0.44379 4.84053
CYS:disulfide_2 -1.54263 0.32513 1.20377 0.00114 0.49456 0 0 0 0 0 -0.6018 -0.09718 0.02407 1.44819 0.0309 0 0.44379 1.72994
GLU_3 -4.78515 0.24351 4.42789 0.0085 -3.54301 0 0 0 0 -1.08135 0 0.20819 1e-05 2.58599 -0.04254 0 -1.96094 -3.93889
THR_4 -2.27032 0.29464 1.90694 0.01179 -0.48309 0 0 0 0 -0.31905 0 0.02415 0.12597 0.07926 -0.10842 0 0.20134 -0.53678
ARG_5 -4.17431 0.24568 2.93518 0.0124 -1.54593 0 0 0 0 -0.31792 0 -0.16385 0.0014 2.09845 -0.16693 0 -0.32436 -1.40021
ARG_6 -4.6408 0.4169 3.29614 0.00968 -1.94228 0 0 0 0 -0.48495 0 -0.12299 0.0475 2.03774 -0.02917 0 -0.32436 -1.7366
TYR_7 -4.83273 0.21136 2.16166 0.03071 -0.52807 0 0 0 0 0 0 -0.20224 0.00339 1.76016 -0.29035 0.00599 0.1625 -1.51762
ARG_8 -2.92654 0.243 2.05646 0.00941 -1.18894 0 0 0 0 -0.36475 0 -0.13532 0.01368 1.73465 -0.11919 0 -0.32436 -1.00191
GLY_9 -0.81299 0.02131 0.60899 3e-05 0.03678 0 0 0 0 0 0 -0.2799 0.09304 0 -0.87153 0 0.17333 -1.03095
VAL_10 -3.20227 0.39126 0.94353 0.02305 0.08958 0 0 0 0 0 0 0.03641 0.00765 0.39692 -0.14796 0 0.97964 -0.4822
SER_11 -3.50945 0.68408 2.35085 0.00187 -0.64713 2e-05 0 0 -0.27348 0 0 -0.36218 0 0.36399 -0.22024 0 0.16538 -1.44628
PRO_12 -4.42191 0.44466 1.86245 0.0021 -0.15414 0.02322 0 0 0 0 0 -0.17974 0.11825 0.3323 -0.11431 0 -0.25049 -2.3376
GLU_13 -4.14256 0.42889 3.33934 0.01803 -1.83718 0 0 0 0 -0.59955 0 -0.2493 0.11886 3.25643 -0.20218 0 -1.96094 -1.83016
GLU_14 -5.07937 0.35493 3.78138 0.01793 -1.86262 0 0 0 -0.27348 -0.53337 0 -0.27712 0.25978 3.38464 -0.17684 0 -1.96094 -2.36509
VAL_15 -5.6877 0.80385 1.77118 0.02149 -0.35138 0 0 0 0 0 0 0.12881 0.00715 0.16628 -0.04526 0 0.97964 -2.20594
ARG_16 -6.92445 0.95133 5.14234 0.01768 -2.68205 0 0 0 0 -0.81786 0 -0.01644 0.08517 1.83001 -0.09773 0 -0.32436 -2.83635
ARG_17 -5.92452 0.481 5.05001 0.02038 -2.43116 0 0 0 0 -0.53337 0 0.23899 0.34441 1.67951 -0.13164 0 -0.32436 -1.53074
GLU_18 -5.78937 0.23316 4.92513 0.01116 -2.01872 0 0 0 0 -0.20585 0 -0.18255 0.08541 2.99004 -0.1522 0 -1.96094 -2.06474
ALA_19 -4.67831 0.3307 2.4474 0.00091 -0.46829 0 0 0 0 0 0 -0.18357 0.01983 0 -0.1917 0 0.77374 -1.9493
GLU_20 -6.40834 0.81097 4.6253 0.00738 -2.27147 0 0 0 0 -0.67344 0 -0.23693 0.03053 3.28379 -0.13481 0 -1.96094 -2.92796
ARG_21 -6.40249 0.47735 5.3036 0.01886 -2.30408 0 0 0 0 -0.20585 0 0.0792 0.00376 1.64739 -0.12539 0 -0.32436 -1.83201
GLU_22 -6.42711 0.38132 5.09605 0.00544 -1.35509 0 0 0 0 -0.57138 0 -0.28828 0.00203 2.66616 -0.14366 0 -1.96094 -2.59545
ALA_23 -5.34866 0.46494 2.71592 0.00093 -0.44895 0 0 0 0 0 0 -0.2647 0.01066 0 -0.23558 0 0.77374 -2.33168
ARG_24 -4.40563 0.32327 2.98395 0.01194 -1.06827 0 0 0 0 -0.45514 0 -0.26794 0.04188 2.06824 -0.12332 0 -0.32436 -1.21539
GLU_25 -3.5225 0.2385 2.71116 0.00563 -0.6411 0 0 0 0 0 0 -0.29085 0.0038 2.64987 -0.19664 0 -1.96094 -1.00305
ARG_26 -4.19842 0.16854 3.29723 0.00944 -0.67122 0 0 0 0 -0.20127 0 -0.24518 0.56995 1.35201 -0.12599 0 -0.32436 -0.36926
GLY_27 -1.68595 0.19851 1.24568 4e-05 0.04763 0 0 0 0 0 0 0.32901 0.15455 0 -1.1519 0 0.17333 -0.6891
ALA_28 -2.98937 0.19195 1.45576 0.00078 -0.31058 0 0 0 0 0 0 0.12347 0.05577 0 0.14162 0 0.77374 -0.55686
GLU_29 -3.12779 0.1602 2.40348 0.00919 -1.52388 0 0 0 0 -0.46012 0 -0.03541 0.13438 2.52753 0.02978 0 -1.96094 -1.84358
MET_30 -4.83714 0.43316 1.58012 0.01259 -0.24521 0 0 0 0 0 0 -0.02505 0.35633 2.75432 0.04072 0 0.24948 0.31933
ARG_31 -4.26017 0.34877 3.19513 0.01248 -1.499 0 0 0 0 -0.46012 0 -0.14252 0.0156 2.24636 -0.0419 0 -0.32436 -0.90974
TYR_32 -4.95212 0.40375 1.54034 0.03687 -0.03721 0 0 0 0 0 0 -0.17995 0.03866 1.34518 -0.31796 0.00071 0.1625 -1.95926
ARG_33 -4.65131 0.13293 3.15669 0.01199 -1.47001 0 0 0 0 -0.23905 0 -0.02809 0.00172 2.10426 -0.04238 0 -0.32436 -1.34762
LYS_34 -3.37851 0.17957 1.42654 0.00638 -0.03158 0 0 0 0 0 0 -0.17192 0.00566 1.09049 -0.06444 0 -0.35857 -1.29639
HIS_D_35 -4.5774 0.19263 2.66672 0.00538 -0.53279 0 0 0 0 0 0 -0.00012 0.00239 1.33205 -0.75229 0 0.3883 -1.27513
GLY_36 -1.39445 0.06403 1.00306 0 -0.10322 0 0 0 0 0 0 0.18529 0.0035 0 -1.27074 0 0.17333 -1.33921
ASN_37 -1.76286 0.18763 1.25228 0.00432 -0.29743 0 0 0 0 0 0 -0.27471 0.00062 1.63258 -0.24428 0 -1.19118 -0.69304
GLU_38 -5.50483 0.51927 4.13041 0.0057 -2.48527 0 0 0 0 -0.48509 0 0.01983 0 3.43204 0.13581 0 -1.96094 -2.19307
ILE_39 -6.41216 0.46134 1.81812 0.02244 -0.62199 0 0 0 0 0 0 -0.2307 0.00145 0.20592 -0.46686 0 1.0806 -4.14184
GLU_40 -5.51246 0.49809 4.16404 0.00658 -3.07244 0 0 0 0 -0.60366 0 -0.06824 0.0375 3.25037 0.07353 0 -1.96094 -3.18761
VAL_41 -4.90899 0.55266 2.17188 0.01533 -0.52158 0 0 0 0 0 0 -0.26482 0.08387 0.06026 -0.46237 0 0.97964 -2.29414
THR_42 -3.50794 0.40855 2.90556 0.01117 -0.77056 0 0 0 0 -0.31905 0 0.0583 0.00181 0.11139 -0.13565 0 0.20134 -1.03508
ARG_43 -7.24177 0.53549 5.83164 0.01394 -2.6472 0 0 0 0 -1.13354 0 -0.15199 0.03658 2.672 -0.09667 0 -0.32436 -2.5059
CYS:disulfide_44 -3.16701 0.39308 2.20093 0.00109 -0.08053 0 0 0 0 0 -0.6018 -0.10077 0.15047 0.28944 0.05275 0 0.44379 -0.41856
CYS:CtermProteinFull:disulfide_45 -2.08285 0.27085 1.83252 0.03781 0.28007 0 0 0 0 0 -0.37639 0 0 3.07536 0 0 0.44379 3.48116
#END_POSE_ENERGIES_TABLE HH_2.0_17_0001_0001.pdb
Raw
run.sh
#!/bin/bash
dsub \
--provider local \
--logging gs://ipi-main/chris_bahl/rosetta_docker_demo/runlogs \
--input SCRIPT=gs://ipi-main/chris_bahl/rosetta_docker_demo/test.xml \
--input BLUEPRINT=gs://ipi-main/chris_bahl/rosetta_docker_demo/EHEE.blueprint \
--input PDB=gs://ipi-main/chris_bahl/rosetta_docker_demo/example_EHEE.pdb \
--output-recursive OUTPUT=gs://ipi-main/chris_bahl/rosetta_docker_demo/output \
--image gcr.io/ipi-main/rosetta-main:2018.33_HEAD.7111c54 \
--command 'rosetta_scripts \
-in:file:s ${PDB} \
-parser:protocol ${SCRIPT} \
-out:path:all ${OUTPUT} \
-parser:script_vars \
blueprint=${BLUEPRINT} \
-nstruct 1 \
-out:level 500'
Raw
test.xml
<ROSETTASCRIPTS>
<SCOREFXNS>
<ScoreFunction name="score_design_centroid" weights="fldsgn_cen">
<Reweight scoretype="cenpack" weight="1.0"/>
<Reweight scoretype="hbond_sr_bb" weight="1.0"/>
<Reweight scoretype="hbond_lr_bb" weight="1.0"/>
<Reweight scoretype="atom_pair_constraint" weight="1.0"/>
<Reweight scoretype="angle_constraint" weight="1.0"/>
<Reweight scoretype="dihedral_constraint" weight="1.0"/>
</ScoreFunction>
</SCOREFXNS>
<FILTERS>
</FILTERS>
<MOVERS>
<SetSecStructEnergies name="assign_secondary_structure_bonus" scorefxn="score_design_centroid" blueprint="%%blueprint%%" />
<BluePrintBDR name="build_mainchain" scorefxn="score_design_centroid" use_abego_bias="True" blueprint="%%blueprint%%" />
</MOVERS>
<PROTOCOLS>
<Add mover_name="assign_secondary_structure_bonus"/>
<Add mover_name="build_mainchain" />
</PROTOCOLS>
</ROSETTASCRIPTS>
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