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Commit 1109480e authored by Augustin-Zidek's avatar Augustin-Zidek
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Initial release of AlphaFold. 

PiperOrigin-RevId: 384954738
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alphafold/relax/testdata/with_violations.pdb 0 → 100644
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MODEL 0
ATOM 1 N ALA A 1 5.768 19.221 -8.798 1.00 8.37 N
ATOM 2 CA ALA A 1 4.492 19.347 -8.097 1.00 8.37 C
ATOM 3 C ALA A 1 3.383 18.608 -8.840 1.00 8.37 C
ATOM 4 CB ALA A 1 4.124 20.818 -7.922 1.00 8.37 C
ATOM 5 O ALA A 1 3.248 18.741 -10.058 1.00 8.37 O
ATOM 6 N TYR A 2 3.155 17.339 -8.639 1.00 8.37 N
ATOM 7 CA TYR A 2 2.187 16.356 -9.114 1.00 8.37 C
ATOM 8 C TYR A 2 0.769 16.910 -9.047 1.00 8.37 C
ATOM 9 CB TYR A 2 2.283 15.066 -8.293 1.00 8.37 C
ATOM 10 O TYR A 2 0.388 17.539 -8.056 1.00 8.37 O
ATOM 11 CG TYR A 2 3.629 14.388 -8.384 1.00 8.37 C
ATOM 12 CD1 TYR A 2 3.911 13.492 -9.413 1.00 8.37 C
ATOM 13 CD2 TYR A 2 4.619 14.640 -7.441 1.00 8.37 C
ATOM 14 CE1 TYR A 2 5.149 12.863 -9.499 1.00 8.37 C
ATOM 15 CE2 TYR A 2 5.860 14.017 -7.517 1.00 8.37 C
ATOM 16 OH TYR A 2 7.342 12.512 -8.629 1.00 8.37 O
ATOM 17 CZ TYR A 2 6.115 13.132 -8.549 1.00 8.37 C
ATOM 18 N LYS A 3 0.113 17.192 -10.266 1.00 8.37 N
ATOM 19 CA LYS A 3 -1.311 17.511 -10.301 1.00 8.37 C
ATOM 20 C LYS A 3 -2.141 16.282 -10.660 1.00 8.37 C
ATOM 21 CB LYS A 3 -1.585 18.638 -11.297 1.00 8.37 C
ATOM 22 O LYS A 3 -1.794 15.540 -11.581 1.00 8.37 O
ATOM 23 CG LYS A 3 -2.764 19.524 -10.921 1.00 8.37 C
ATOM 24 CD LYS A 3 -2.915 20.693 -11.887 1.00 8.37 C
ATOM 25 CE LYS A 3 -4.144 21.531 -11.562 1.00 8.37 C
ATOM 26 NZ LYS A 3 -4.285 22.692 -12.492 1.00 8.37 N
ATOM 27 N LEU A 4 -2.821 15.715 -9.765 1.00 8.37 N
ATOM 28 CA LEU A 4 -3.763 14.618 -9.958 1.00 8.37 C
ATOM 29 C LEU A 4 -5.033 15.107 -10.647 1.00 8.37 C
ATOM 30 CB LEU A 4 -4.114 13.969 -8.617 1.00 8.37 C
ATOM 31 O LEU A 4 -5.612 16.119 -10.244 1.00 8.37 O
ATOM 32 CG LEU A 4 -3.017 13.127 -7.964 1.00 8.37 C
ATOM 33 CD1 LEU A 4 -3.187 13.117 -6.448 1.00 8.37 C
ATOM 34 CD2 LEU A 4 -3.031 11.707 -8.518 1.00 8.37 C
ATOM 35 N ILE A 5 -5.290 14.656 -11.900 1.00 8.37 N
ATOM 36 CA ILE A 5 -6.509 14.970 -12.638 1.00 8.37 C
ATOM 37 C ILE A 5 -7.478 13.792 -12.559 1.00 8.37 C
ATOM 38 CB ILE A 5 -6.203 15.313 -14.113 1.00 8.37 C
ATOM 39 O ILE A 5 -7.116 12.660 -12.887 1.00 8.37 O
ATOM 40 CG1 ILE A 5 -5.157 16.431 -14.196 1.00 8.37 C
ATOM 41 CG2 ILE A 5 -7.484 15.706 -14.854 1.00 8.37 C
ATOM 42 CD1 ILE A 5 -4.623 16.678 -15.600 1.00 8.37 C
ATOM 43 N LYS A 6 -8.523 13.865 -11.774 1.00 8.37 N
ATOM 44 CA LYS A 6 -9.653 12.939 -11.749 1.00 8.37 C
ATOM 45 C LYS A 6 -10.159 12.653 -13.160 1.00 8.37 C
ATOM 46 CB LYS A 6 -10.786 13.499 -10.888 1.00 8.37 C
ATOM 47 O LYS A 6 -10.449 13.579 -13.921 1.00 8.37 O
ATOM 48 CG LYS A 6 -11.916 12.511 -10.636 1.00 8.37 C
ATOM 49 CD LYS A 6 -12.996 13.114 -9.746 1.00 8.37 C
ATOM 50 CE LYS A 6 -14.151 12.144 -9.532 1.00 8.37 C
ATOM 51 NZ LYS A 6 -15.193 12.715 -8.628 1.00 8.37 N
ATOM 52 N MET A 7 -9.953 11.400 -13.641 1.00 8.37 N
ATOM 53 CA MET A 7 -10.557 11.053 -14.924 1.00 8.37 C
ATOM 54 C MET A 7 -11.988 10.560 -14.737 1.00 8.37 C
ATOM 55 CB MET A 7 -9.726 9.986 -15.639 1.00 8.37 C
ATOM 56 O MET A 7 -12.286 9.859 -13.769 1.00 8.37 O
ATOM 57 CG MET A 7 -8.309 10.428 -15.963 1.00 8.37 C
ATOM 58 SD MET A 7 -7.875 10.163 -17.727 1.00 8.37 S
ATOM 59 CE MET A 7 -8.049 8.360 -17.831 1.00 8.37 C
ATOM 60 N ALA A 8 -13.048 11.272 -15.075 1.00 8.37 N
ATOM 61 CA ALA A 8 -14.473 10.952 -15.121 1.00 8.37 C
ATOM 62 C ALA A 8 -14.698 9.515 -15.583 1.00 8.37 C
ATOM 63 CB ALA A 8 -15.207 11.924 -16.042 1.00 8.37 C
ATOM 64 O ALA A 8 -14.010 9.031 -16.485 1.00 8.37 O
ATOM 65 N GLY A 9 -15.138 8.526 -14.606 1.00 8.37 N
ATOM 66 CA GLY A 9 -15.693 7.238 -14.991 1.00 8.37 C
ATOM 67 C GLY A 9 -15.309 6.116 -14.046 1.00 8.37 C
ATOM 68 O GLY A 9 -15.573 4.944 -14.325 1.00 8.37 O
ATOM 69 N GLY A 10 -15.207 6.235 -12.662 1.00 8.37 N
ATOM 70 CA GLY A 10 -14.879 5.081 -11.839 1.00 8.37 C
ATOM 71 C GLY A 10 -15.853 4.867 -10.696 1.00 8.37 C
ATOM 72 O GLY A 10 -16.454 5.822 -10.199 1.00 8.37 O
ATOM 73 N ASN A 11 -16.871 3.971 -10.776 1.00 8.37 N
ATOM 74 CA ASN A 11 -17.701 3.379 -9.732 1.00 8.37 C
ATOM 75 C ASN A 11 -16.902 3.124 -8.457 1.00 8.37 C
ATOM 76 CB ASN A 11 -18.340 2.080 -10.227 1.00 8.37 C
ATOM 77 O ASN A 11 -15.677 2.992 -8.503 1.00 8.37 O
ATOM 78 CG ASN A 11 -19.697 2.302 -10.864 1.00 8.37 C
ATOM 79 ND2 ASN A 11 -20.265 1.245 -11.433 1.00 8.37 N
ATOM 80 OD1 ASN A 11 -20.231 3.414 -10.845 1.00 8.37 O
ATOM 81 N SER A 12 -17.087 3.734 -7.342 1.00 8.37 N
ATOM 82 CA SER A 12 -16.646 3.662 -5.953 1.00 8.37 C
ATOM 83 C SER A 12 -15.575 2.592 -5.768 1.00 8.37 C
ATOM 84 CB SER A 12 -17.830 3.374 -5.029 1.00 8.37 C
ATOM 85 O SER A 12 -14.773 2.663 -4.835 1.00 8.37 O
ATOM 86 OG SER A 12 -18.520 2.208 -5.443 1.00 8.37 O
ATOM 87 N ALA A 13 -14.854 2.038 -6.751 1.00 5.91 N
ATOM 88 CA ALA A 13 -13.915 0.947 -6.503 1.00 5.91 C
ATOM 89 C ALA A 13 -12.650 1.111 -7.340 1.00 5.91 C
ATOM 90 CB ALA A 13 -14.573 -0.399 -6.797 1.00 5.91 C
ATOM 91 O ALA A 13 -11.565 0.696 -6.926 1.00 5.91 O
ATOM 92 N ILE A 14 -12.457 2.147 -8.089 1.00 5.91 N
ATOM 93 CA ILE A 14 -11.225 2.246 -8.864 1.00 5.91 C
ATOM 94 C ILE A 14 -11.071 3.664 -9.409 1.00 5.91 C
ATOM 95 CB ILE A 14 -11.202 1.222 -10.021 1.00 5.91 C
ATOM 96 O ILE A 14 -11.969 4.179 -10.079 1.00 5.91 O
ATOM 97 CG1 ILE A 14 -11.358 -0.203 -9.476 1.00 5.91 C
ATOM 98 CG2 ILE A 14 -9.913 1.358 -10.837 1.00 5.91 C
ATOM 99 CD1 ILE A 14 -11.493 -1.267 -10.556 1.00 5.91 C
ATOM 100 N GLN A 15 -10.153 4.432 -8.949 1.00 5.91 N
ATOM 101 CA GLN A 15 -9.830 5.771 -9.431 1.00 5.91 C
ATOM 102 C GLN A 15 -8.512 5.775 -10.201 1.00 5.91 C
ATOM 103 CB GLN A 15 -9.760 6.759 -8.266 1.00 5.91 C
ATOM 104 O GLN A 15 -7.555 5.105 -9.807 1.00 5.91 O
ATOM 105 CG GLN A 15 -11.089 6.960 -7.550 1.00 5.91 C
ATOM 106 CD GLN A 15 -11.020 8.025 -6.472 1.00 5.91 C
ATOM 107 NE2 GLN A 15 -11.804 7.850 -5.414 1.00 5.91 N
ATOM 108 OE1 GLN A 15 -10.268 8.998 -6.589 1.00 5.91 O
ATOM 109 N THR A 16 -8.494 6.123 -11.463 1.00 5.91 N
ATOM 110 CA THR A 16 -7.314 6.200 -12.317 1.00 5.91 C
ATOM 111 C THR A 16 -6.774 7.626 -12.366 1.00 5.91 C
ATOM 112 CB THR A 16 -7.625 5.717 -13.746 1.00 5.91 C
ATOM 113 O THR A 16 -7.536 8.578 -12.547 1.00 5.91 O
ATOM 114 CG2 THR A 16 -6.357 5.643 -14.590 1.00 5.91 C
ATOM 115 OG1 THR A 16 -8.222 4.415 -13.684 1.00 5.91 O
ATOM 116 N TYR A 17 -5.563 7.815 -12.071 1.00 5.91 N
ATOM 117 CA TYR A 17 -4.885 9.106 -12.115 1.00 5.91 C
ATOM 118 C TYR A 17 -3.800 9.116 -13.185 1.00 5.91 C
ATOM 119 CB TYR A 17 -4.276 9.441 -10.751 1.00 5.91 C
ATOM 120 O TYR A 17 -3.177 8.087 -13.456 1.00 5.91 O
ATOM 121 CG TYR A 17 -5.290 9.509 -9.634 1.00 5.91 C
ATOM 122 CD1 TYR A 17 -5.914 10.711 -9.305 1.00 5.91 C
ATOM 123 CD2 TYR A 17 -5.624 8.373 -8.905 1.00 5.91 C
ATOM 124 CE1 TYR A 17 -6.846 10.778 -8.276 1.00 5.91 C
ATOM 125 CE2 TYR A 17 -6.556 8.429 -7.873 1.00 5.91 C
ATOM 126 OH TYR A 17 -8.084 9.696 -6.547 1.00 5.91 O
ATOM 127 CZ TYR A 17 -7.161 9.634 -7.567 1.00 5.91 C
ATOM 128 N ALA A 18 -3.734 10.216 -14.025 1.00 8.37 N
ATOM 129 CA ALA A 18 -2.659 10.415 -14.993 1.00 8.37 C
ATOM 130 C ALA A 18 -1.590 11.355 -14.441 1.00 8.37 C
ATOM 131 CB ALA A 18 -3.217 10.962 -16.305 1.00 8.37 C
ATOM 132 O ALA A 18 -1.904 12.310 -13.727 1.00 8.37 O
ATOM 133 N ARG A 19 -0.258 10.896 -14.659 1.00 5.91 N
ATOM 134 CA ARG A 19 0.913 11.702 -14.327 1.00 5.91 C
ATOM 135 C ARG A 19 1.216 12.707 -15.433 1.00 5.91 C
ATOM 136 CB ARG A 19 2.130 10.808 -14.083 1.00 5.91 C
ATOM 137 O ARG A 19 0.819 12.511 -16.584 1.00 5.91 O
ATOM 138 CG ARG A 19 2.002 9.913 -12.861 1.00 5.91 C
ATOM 139 CD ARG A 19 3.235 9.041 -12.669 1.00 5.91 C
ATOM 140 NE ARG A 19 4.402 9.834 -12.293 1.00 5.91 N
ATOM 141 NH1 ARG A 19 5.905 8.090 -12.481 1.00 5.91 N
ATOM 142 NH2 ARG A 19 6.632 10.173 -11.860 1.00 5.91 N
ATOM 143 CZ ARG A 19 5.644 9.364 -12.212 1.00 5.91 C
ATOM 144 N GLU A 20 1.764 13.929 -15.132 1.00 5.91 N
ATOM 145 CA GLU A 20 2.230 14.988 -16.022 1.00 5.91 C
ATOM 146 C GLU A 20 3.282 14.467 -16.997 1.00 5.91 C
ATOM 147 CB GLU A 20 2.795 16.160 -15.216 1.00 5.91 C
ATOM 148 O GLU A 20 3.391 14.958 -18.122 1.00 5.91 O
ATOM 149 CG GLU A 20 1.745 17.177 -14.791 1.00 5.91 C
ATOM 150 CD GLU A 20 2.338 18.410 -14.128 1.00 5.91 C
ATOM 151 OE1 GLU A 20 1.580 19.357 -13.819 1.00 5.91 O
ATOM 152 OE2 GLU A 20 3.572 18.429 -13.917 1.00 5.91 O
ATOM 153 N ASP A 21 3.869 13.279 -16.744 1.00 5.91 N
ATOM 154 CA ASP A 21 4.899 12.704 -17.604 1.00 5.91 C
ATOM 155 C ASP A 21 4.315 11.627 -18.515 1.00 5.91 C
ATOM 156 CB ASP A 21 6.037 12.122 -16.763 1.00 5.91 C
ATOM 157 O ASP A 21 5.057 10.881 -19.158 1.00 5.91 O
ATOM 158 CG ASP A 21 5.595 10.958 -15.893 1.00 5.91 C
ATOM 159 OD1 ASP A 21 4.391 10.624 -15.887 1.00 5.91 O
ATOM 160 OD2 ASP A 21 6.459 10.372 -15.205 1.00 5.91 O
ATOM 161 N LYS A 22 3.030 11.522 -18.633 1.00 5.91 N
ATOM 162 CA LYS A 22 2.244 10.697 -19.546 1.00 5.91 C
ATOM 163 C LYS A 22 2.320 9.223 -19.158 1.00 5.91 C
ATOM 164 CB LYS A 22 2.723 10.885 -20.986 1.00 5.91 C
ATOM 165 O LYS A 22 2.104 8.344 -19.995 1.00 5.91 O
ATOM 166 CG LYS A 22 2.478 12.280 -21.543 1.00 5.91 C
ATOM 167 CD LYS A 22 2.761 12.342 -23.038 1.00 5.91 C
ATOM 168 CE LYS A 22 2.533 13.742 -23.593 1.00 5.91 C
ATOM 169 NZ LYS A 22 2.807 13.808 -25.060 1.00 5.91 N
ATOM 170 N THR A 23 2.801 8.935 -17.894 1.00 5.91 N
ATOM 171 CA THR A 23 2.696 7.582 -17.359 1.00 5.91 C
ATOM 172 C THR A 23 1.400 7.410 -16.572 1.00 5.91 C
ATOM 173 CB THR A 23 3.897 7.244 -16.456 1.00 5.91 C
ATOM 174 O THR A 23 0.865 8.378 -16.027 1.00 5.91 O
ATOM 175 CG2 THR A 23 5.201 7.255 -17.247 1.00 5.91 C
ATOM 176 OG1 THR A 23 3.982 8.212 -15.403 1.00 5.91 O
ATOM 177 N THR A 24 0.732 6.233 -16.858 1.00 5.91 N
ATOM 178 CA THR A 24 -0.563 5.959 -16.245 1.00 5.91 C
ATOM 179 C THR A 24 -0.389 5.229 -14.917 1.00 5.91 C
ATOM 180 CB THR A 24 -1.457 5.124 -17.180 1.00 5.91 C
ATOM 181 O THR A 24 0.444 4.327 -14.802 1.00 5.91 O
ATOM 182 CG2 THR A 24 -2.921 5.205 -16.758 1.00 5.91 C
ATOM 183 OG1 THR A 24 -1.329 5.615 -18.520 1.00 5.91 O
ATOM 184 N GLN A 25 -0.746 5.755 -13.880 1.00 5.91 N
ATOM 185 CA GLN A 25 -0.862 5.163 -12.551 1.00 5.91 C
ATOM 186 C GLN A 25 -2.316 4.851 -12.213 1.00 5.91 C
ATOM 187 CB GLN A 25 -0.265 6.094 -11.495 1.00 5.91 C
ATOM 188 O GLN A 25 -3.212 5.647 -12.503 1.00 5.91 O
ATOM 189 CG GLN A 25 -0.143 5.461 -10.115 1.00 5.91 C
ATOM 190 CD GLN A 25 0.521 6.377 -9.105 1.00 5.91 C
ATOM 191 NE2 GLN A 25 1.341 5.802 -8.232 1.00 5.91 N
ATOM 192 OE1 GLN A 25 0.299 7.592 -9.110 1.00 5.91 O
ATOM 193 N THR A 26 -2.535 3.537 -11.873 1.00 5.91 N
ATOM 194 CA THR A 26 -3.874 3.151 -11.442 1.00 5.91 C
ATOM 195 C THR A 26 -3.933 3.007 -9.924 1.00 5.91 C
ATOM 196 CB THR A 26 -4.315 1.832 -12.103 1.00 5.91 C
ATOM 197 O THR A 26 -3.109 2.309 -9.329 1.00 5.91 O
ATOM 198 CG2 THR A 26 -5.743 1.470 -11.708 1.00 5.91 C
ATOM 199 OG1 THR A 26 -4.245 1.971 -13.528 1.00 5.91 O
ATOM 200 N LEU A 27 -4.771 3.714 -9.369 1.00 4.16 N
ATOM 201 CA LEU A 27 -5.064 3.593 -7.945 1.00 4.16 C
ATOM 202 C LEU A 27 -6.404 2.901 -7.722 1.00 4.16 C
ATOM 203 CB LEU A 27 -5.071 4.973 -7.281 1.00 4.16 C
ATOM 204 O LEU A 27 -7.407 3.266 -8.341 1.00 4.16 O
ATOM 205 CG LEU A 27 -3.717 5.674 -7.159 1.00 4.16 C
ATOM 206 CD1 LEU A 27 -3.902 7.187 -7.163 1.00 4.16 C
ATOM 207 CD2 LEU A 27 -2.992 5.221 -5.896 1.00 4.16 C
ATOM 208 N SER A 28 -6.331 1.756 -7.056 1.00 4.16 N
ATOM 209 CA SER A 28 -7.583 1.107 -6.681 1.00 4.16 C
ATOM 210 C SER A 28 -7.801 1.157 -5.172 1.00 4.16 C
ATOM 211 CB SER A 28 -7.598 -0.346 -7.158 1.00 4.16 C
ATOM 212 O SER A 28 -6.870 0.931 -4.397 1.00 4.16 O
ATOM 213 OG SER A 28 -8.816 -0.979 -6.805 1.00 4.16 O
ATOM 214 N THR A 29 -8.928 1.669 -4.768 1.00 4.16 N
ATOM 215 CA THR A 29 -9.326 1.696 -3.365 1.00 4.16 C
ATOM 216 C THR A 29 -10.478 0.728 -3.110 1.00 4.16 C
ATOM 217 CB THR A 29 -9.739 3.115 -2.930 1.00 4.16 C
ATOM 218 O THR A 29 -11.427 0.665 -3.894 1.00 4.16 O
ATOM 219 CG2 THR A 29 -8.558 4.077 -3.001 1.00 4.16 C
ATOM 220 OG1 THR A 29 -10.781 3.589 -3.792 1.00 4.16 O
ATOM 221 N GLN A 30 -10.217 -0.218 -2.247 1.00 4.16 N
ATOM 222 CA GLN A 30 -11.278 -1.134 -1.842 1.00 4.16 C
ATOM 223 C GLN A 30 -11.677 -0.904 -0.387 1.00 4.16 C
ATOM 224 CB GLN A 30 -10.840 -2.585 -2.044 1.00 4.16 C
ATOM 225 O GLN A 30 -10.818 -0.710 0.475 1.00 4.16 O
ATOM 226 CG GLN A 30 -10.649 -2.973 -3.504 1.00 4.16 C
ATOM 227 CD GLN A 30 -10.153 -4.396 -3.674 1.00 4.16 C
ATOM 228 NE2 GLN A 30 -10.295 -4.934 -4.880 1.00 4.16 N
ATOM 229 OE1 GLN A 30 -9.645 -5.007 -2.728 1.00 4.16 O
ATOM 230 N LYS A 31 -13.019 -0.740 -0.242 1.00 5.91 N
ATOM 231 CA LYS A 31 -13.612 -0.622 1.087 1.00 5.91 C
ATOM 232 C LYS A 31 -14.322 -1.912 1.489 1.00 5.91 C
ATOM 233 CB LYS A 31 -14.590 0.552 1.136 1.00 5.91 C
ATOM 234 O LYS A 31 -15.143 -2.436 0.734 1.00 5.91 O
ATOM 235 CG LYS A 31 -13.925 1.917 1.035 1.00 5.91 C
ATOM 236 CD LYS A 31 -14.939 3.045 1.178 1.00 5.91 C
ATOM 237 CE LYS A 31 -14.277 4.411 1.065 1.00 5.91 C
ATOM 238 NZ LYS A 31 -15.257 5.520 1.262 1.00 5.91 N
ATOM 239 N THR A 32 -13.777 -2.518 2.572 1.00 5.91 N
ATOM 240 CA THR A 32 -14.500 -3.689 3.055 1.00 5.91 C
ATOM 241 C THR A 32 -14.952 -3.488 4.498 1.00 5.91 C
ATOM 242 CB THR A 32 -13.635 -4.959 2.957 1.00 5.91 C
ATOM 243 O THR A 32 -14.246 -2.867 5.295 1.00 5.91 O
ATOM 244 CG2 THR A 32 -14.486 -6.217 3.101 1.00 5.91 C
ATOM 245 OG1 THR A 32 -12.976 -4.984 1.685 1.00 5.91 O
ATOM 246 N ILE A 33 -16.239 -3.778 4.823 1.00 5.91 N
ATOM 247 CA ILE A 33 -16.766 -3.771 6.183 1.00 5.91 C
ATOM 248 C ILE A 33 -16.558 -5.142 6.824 1.00 5.91 C
ATOM 249 CB ILE A 33 -18.264 -3.390 6.207 1.00 5.91 C
ATOM 250 O ILE A 33 -16.949 -6.165 6.257 1.00 5.91 O
ATOM 251 CG1 ILE A 33 -18.471 -2.000 5.595 1.00 5.91 C
ATOM 252 CG2 ILE A 33 -18.812 -3.446 7.636 1.00 5.91 C
ATOM 253 CD1 ILE A 33 -19.932 -1.619 5.405 1.00 5.91 C
ATOM 254 N SER A 34 -15.633 -5.111 7.788 1.00 5.91 N
ATOM 255 CA SER A 34 -15.442 -6.365 8.509 1.00 5.91 C
ATOM 256 C SER A 34 -16.087 -6.313 9.890 1.00 5.91 C
ATOM 257 CB SER A 34 -13.952 -6.684 8.644 1.00 5.91 C
ATOM 258 O SER A 34 -16.167 -5.246 10.503 1.00 5.91 O
ATOM 259 OG SER A 34 -13.363 -6.882 7.371 1.00 5.91 O
ATOM 260 N VAL A 35 -16.775 -7.344 10.281 1.00 5.91 N
ATOM 261 CA VAL A 35 -17.388 -7.484 11.598 1.00 5.91 C
ATOM 262 C VAL A 35 -16.470 -8.291 12.513 1.00 5.91 C
ATOM 263 CB VAL A 35 -18.777 -8.155 11.509 1.00 5.91 C
ATOM 264 O VAL A 35 -16.047 -9.395 12.161 1.00 5.91 O
ATOM 265 CG1 VAL A 35 -19.404 -8.284 12.896 1.00 5.91 C
ATOM 266 CG2 VAL A 35 -19.692 -7.365 10.576 1.00 5.91 C
ATOM 267 N LEU A 36 -15.872 -7.551 13.457 1.00 5.91 N
ATOM 268 CA LEU A 36 -15.119 -8.266 14.482 1.00 5.91 C
ATOM 269 C LEU A 36 -16.037 -8.719 15.613 1.00 5.91 C
ATOM 270 CB LEU A 36 -14.000 -7.384 15.040 1.00 5.91 C
ATOM 271 O LEU A 36 -16.756 -7.906 16.198 1.00 5.91 O
ATOM 272 CG LEU A 36 -12.576 -7.742 14.610 1.00 5.91 C
ATOM 273 CD1 LEU A 36 -11.910 -6.549 13.933 1.00 5.91 C
ATOM 274 CD2 LEU A 36 -11.757 -8.209 15.809 1.00 5.91 C
ATOM 275 N ARG A 37 -16.121 -10.032 15.815 1.00 5.91 N
ATOM 276 CA ARG A 37 -16.917 -10.541 16.927 1.00 5.91 C
ATOM 277 C ARG A 37 -16.027 -10.956 18.093 1.00 5.91 C
ATOM 278 CB ARG A 37 -17.775 -11.725 16.475 1.00 5.91 C
ATOM 279 O ARG A 37 -15.012 -11.629 17.898 1.00 5.91 O
ATOM 280 CG ARG A 37 -18.950 -11.334 15.593 1.00 5.91 C
ATOM 281 CD ARG A 37 -19.856 -12.522 15.300 1.00 5.91 C
ATOM 282 NE ARG A 37 -20.927 -12.167 14.374 1.00 5.91 N
ATOM 283 NH1 ARG A 37 -20.845 -14.152 13.194 1.00 5.91 N
ATOM 284 NH2 ARG A 37 -22.352 -12.527 12.609 1.00 5.91 N
ATOM 285 CZ ARG A 37 -21.372 -12.949 13.394 1.00 5.91 C
ATOM 286 N ASN A 38 -16.161 -10.276 19.222 1.00 5.91 N
ATOM 287 CA ASN A 38 -15.581 -10.726 20.483 1.00 5.91 C
ATOM 288 C ASN A 38 -16.660 -11.139 21.480 1.00 5.91 C
ATOM 289 CB ASN A 38 -14.692 -9.635 21.084 1.00 5.91 C
ATOM 290 O ASN A 38 -17.236 -10.291 22.164 1.00 5.91 O
ATOM 291 CG ASN A 38 -13.837 -10.143 22.228 1.00 5.91 C
ATOM 292 ND2 ASN A 38 -13.196 -9.226 22.942 1.00 5.91 N
ATOM 293 OD1 ASN A 38 -13.754 -11.351 22.469 1.00 5.91 O
ATOM 294 N GLY A 39 -16.961 -12.400 21.584 1.00 5.91 N
ATOM 295 CA GLY A 39 -18.067 -12.901 22.384 1.00 5.91 C
ATOM 296 C GLY A 39 -19.420 -12.414 21.902 1.00 5.91 C
ATOM 297 O GLY A 39 -19.773 -12.599 20.735 1.00 5.91 O
ATOM 298 N SER A 40 -20.340 -11.775 22.726 1.00 5.91 N
ATOM 299 CA SER A 40 -21.661 -11.263 22.378 1.00 5.91 C
ATOM 300 C SER A 40 -21.567 -9.889 21.723 1.00 5.91 C
ATOM 301 CB SER A 40 -22.550 -11.185 23.620 1.00 5.91 C
ATOM 302 O SER A 40 -22.579 -9.328 21.297 1.00 5.91 O
ATOM 303 OG SER A 40 -21.963 -10.353 24.607 1.00 5.91 O
ATOM 304 N THR A 41 -20.280 -9.353 21.540 1.00 5.91 N
ATOM 305 CA THR A 41 -20.126 -8.014 20.981 1.00 5.91 C
ATOM 306 C THR A 41 -19.596 -8.082 19.552 1.00 5.91 C
ATOM 307 CB THR A 41 -19.182 -7.154 21.842 1.00 5.91 C
ATOM 308 O THR A 41 -18.754 -8.926 19.236 1.00 5.91 O
ATOM 309 CG2 THR A 41 -19.962 -6.341 22.870 1.00 5.91 C
ATOM 310 OG1 THR A 41 -18.259 -8.009 22.527 1.00 5.91 O
ATOM 311 N SER A 42 -20.390 -7.482 18.613 1.00 5.91 N
ATOM 312 CA SER A 42 -19.960 -7.328 17.228 1.00 5.91 C
ATOM 313 C SER A 42 -19.527 -5.895 16.939 1.00 5.91 C
ATOM 314 CB SER A 42 -21.081 -7.733 16.270 1.00 5.91 C
ATOM 315 O SER A 42 -20.211 -4.944 17.325 1.00 5.91 O
ATOM 316 OG SER A 42 -21.464 -9.081 16.484 1.00 5.91 O
ATOM 317 N THR A 43 -18.228 -5.702 16.566 1.00 5.91 N
ATOM 318 CA THR A 43 -17.744 -4.403 16.111 1.00 5.91 C
ATOM 319 C THR A 43 -17.487 -4.418 14.607 1.00 5.91 C
ATOM 320 CB THR A 43 -16.456 -3.997 16.851 1.00 5.91 C
ATOM 321 O THR A 43 -16.846 -5.336 14.091 1.00 5.91 O
ATOM 322 CG2 THR A 43 -16.040 -2.575 16.489 1.00 5.91 C
ATOM 323 OG1 THR A 43 -16.680 -4.072 18.264 1.00 5.91 O
ATOM 324 N ARG A 44 -18.239 -3.518 13.915 1.00 5.91 N
ATOM 325 CA ARG A 44 -18.020 -3.348 12.482 1.00 5.91 C
ATOM 326 C ARG A 44 -16.802 -2.471 12.215 1.00 5.91 C
ATOM 327 CB ARG A 44 -19.258 -2.743 11.816 1.00 5.91 C
ATOM 328 O ARG A 44 -16.673 -1.387 12.788 1.00 5.91 O
ATOM 329 CG ARG A 44 -20.488 -3.634 11.879 1.00 5.91 C
ATOM 330 CD ARG A 44 -21.695 -2.975 11.225 1.00 5.91 C
ATOM 331 NE ARG A 44 -22.873 -3.836 11.278 1.00 5.91 N
ATOM 332 NH1 ARG A 44 -24.062 -2.656 9.687 1.00 5.91 N
ATOM 333 NH2 ARG A 44 -24.985 -4.508 10.674 1.00 5.91 N
ATOM 334 CZ ARG A 44 -23.971 -3.665 10.546 1.00 5.91 C
ATOM 335 N ILE A 45 -15.776 -2.964 11.560 1.00 5.91 N
ATOM 336 CA ILE A 45 -14.576 -2.201 11.235 1.00 5.91 C
ATOM 337 C ILE A 45 -14.485 -2.000 9.723 1.00 5.91 C
ATOM 338 CB ILE A 45 -13.302 -2.900 11.760 1.00 5.91 C
ATOM 339 O ILE A 45 -14.902 -2.866 8.950 1.00 5.91 O
ATOM 340 CG1 ILE A 45 -13.446 -3.221 13.252 1.00 5.91 C
ATOM 341 CG2 ILE A 45 -12.065 -2.033 11.502 1.00 5.91 C
ATOM 342 CD1 ILE A 45 -12.387 -4.178 13.784 1.00 5.91 C
ATOM 343 N ILE A 46 -14.169 -0.811 9.299 1.00 5.91 N
ATOM 344 CA ILE A 46 -13.948 -0.484 7.894 1.00 5.91 C
ATOM 345 C ILE A 46 -12.481 -0.712 7.536 1.00 5.91 C
ATOM 346 CB ILE A 46 -14.356 0.973 7.582 1.00 5.91 C
ATOM 347 O ILE A 46 -11.584 -0.191 8.203 1.00 5.91 O
ATOM 348 CG1 ILE A 46 -15.832 1.199 7.925 1.00 5.91 C
ATOM 349 CG2 ILE A 46 -14.076 1.309 6.114 1.00 5.91 C
ATOM 350 CD1 ILE A 46 -16.267 2.657 7.857 1.00 5.91 C
ATOM 351 N LYS A 47 -12.289 -1.607 6.646 1.00 5.91 N
ATOM 352 CA LYS A 47 -10.952 -1.852 6.112 1.00 5.91 C
ATOM 353 C LYS A 47 -10.769 -1.173 4.757 1.00 5.91 C
ATOM 354 CB LYS A 47 -10.692 -3.354 5.984 1.00 5.91 C
ATOM 355 O LYS A 47 -11.605 -1.323 3.864 1.00 5.91 O
ATOM 356 CG LYS A 47 -10.602 -4.082 7.317 1.00 5.91 C
ATOM 357 CD LYS A 47 -10.220 -5.545 7.131 1.00 5.91 C
ATOM 358 CE LYS A 47 -10.142 -6.277 8.464 1.00 5.91 C
ATOM 359 NZ LYS A 47 -9.819 -7.724 8.282 1.00 5.91 N
ATOM 360 N VAL A 48 -9.884 -0.301 4.650 1.00 4.16 N
ATOM 361 CA VAL A 48 -9.586 0.398 3.404 1.00 4.16 C
ATOM 362 C VAL A 48 -8.284 -0.137 2.810 1.00 4.16 C
ATOM 363 CB VAL A 48 -9.485 1.925 3.620 1.00 4.16 C
ATOM 364 O VAL A 48 -7.261 -0.198 3.496 1.00 4.16 O
ATOM 365 CG1 VAL A 48 -9.205 2.639 2.299 1.00 4.16 C
ATOM 366 CG2 VAL A 48 -10.766 2.458 4.258 1.00 4.16 C
ATOM 367 N HIS A 49 -8.432 -0.660 1.607 1.00 4.16 N
ATOM 368 CA HIS A 49 -7.276 -1.150 0.864 1.00 4.16 C
ATOM 369 C HIS A 49 -6.922 -0.213 -0.285 1.00 4.16 C
ATOM 370 CB HIS A 49 -7.541 -2.559 0.329 1.00 4.16 C
ATOM 371 O HIS A 49 -7.777 0.115 -1.111 1.00 4.16 O
ATOM 372 CG HIS A 49 -7.731 -3.582 1.404 1.00 4.16 C
ATOM 373 CD2 HIS A 49 -8.803 -3.868 2.180 1.00 4.16 C
ATOM 374 ND1 HIS A 49 -6.735 -4.456 1.784 1.00 4.16 N
ATOM 375 CE1 HIS A 49 -7.188 -5.237 2.750 1.00 4.16 C
ATOM 376 NE2 HIS A 49 -8.440 -4.901 3.009 1.00 4.16 N
ATOM 377 N ILE A 50 -5.746 0.249 -0.270 1.00 4.16 N
ATOM 378 CA ILE A 50 -5.276 1.083 -1.371 1.00 4.16 C
ATOM 379 C ILE A 50 -4.194 0.343 -2.154 1.00 4.16 C
ATOM 380 CB ILE A 50 -4.738 2.439 -0.862 1.00 4.16 C
ATOM 381 O ILE A 50 -3.185 -0.078 -1.584 1.00 4.16 O
ATOM 382 CG1 ILE A 50 -5.821 3.181 -0.071 1.00 4.16 C
ATOM 383 CG2 ILE A 50 -4.232 3.291 -2.030 1.00 4.16 C
ATOM 384 CD1 ILE A 50 -5.321 4.430 0.642 1.00 4.16 C
ATOM 385 N ASN A 51 -4.548 0.012 -3.367 1.00 4.16 N
ATOM 386 CA ASN A 51 -3.580 -0.622 -4.256 1.00 4.16 C
ATOM 387 C ASN A 51 -3.073 0.350 -5.317 1.00 4.16 C
ATOM 388 CB ASN A 51 -4.188 -1.860 -4.917 1.00 4.16 C
ATOM 389 O ASN A 51 -3.864 1.052 -5.950 1.00 4.16 O
ATOM 390 CG ASN A 51 -4.410 -2.996 -3.937 1.00 4.16 C
ATOM 391 ND2 ASN A 51 -5.513 -3.716 -4.103 1.00 4.16 N
ATOM 392 OD1 ASN A 51 -3.596 -3.224 -3.038 1.00 4.16 O
ATOM 393 N SER A 52 -1.782 0.551 -5.360 1.00 4.16 N
ATOM 394 CA SER A 52 -1.182 1.389 -6.394 1.00 4.16 C
ATOM 395 C SER A 52 -0.338 0.560 -7.357 1.00 4.16 C
ATOM 396 CB SER A 52 -0.323 2.486 -5.764 1.00 4.16 C
ATOM 397 O SER A 52 0.515 -0.219 -6.929 1.00 4.16 O
ATOM 398 OG SER A 52 0.259 3.305 -6.763 1.00 4.16 O
ATOM 399 N THR A 53 -0.749 0.594 -8.588 1.00 5.91 N
ATOM 400 CA THR A 53 0.057 -0.087 -9.595 1.00 5.91 C
ATOM 401 C THR A 53 0.542 0.898 -10.655 1.00 5.91 C
ATOM 402 CB THR A 53 -0.733 -1.223 -10.269 1.00 5.91 C
ATOM 403 O THR A 53 -0.194 1.802 -11.053 1.00 5.91 O
ATOM 404 CG2 THR A 53 -1.004 -2.361 -9.291 1.00 5.91 C
ATOM 405 OG1 THR A 53 -1.984 -0.710 -10.746 1.00 5.91 O
ATOM 406 N ALA A 54 1.819 1.053 -10.851 1.00 5.91 N
ATOM 407 CA ALA A 54 2.360 1.866 -11.937 1.00 5.91 C
ATOM 408 C ALA A 54 2.911 0.988 -13.057 1.00 5.91 C
ATOM 409 CB ALA A 54 3.449 2.798 -11.411 1.00 5.91 C
ATOM 410 O ALA A 54 3.581 -0.014 -12.797 1.00 5.91 O
ATOM 411 N PRO A 55 2.415 1.238 -14.358 1.00 5.91 N
ATOM 412 CA PRO A 55 3.094 0.566 -15.469 1.00 5.91 C
ATOM 413 C PRO A 55 4.458 1.177 -15.783 1.00 5.91 C
ATOM 414 CB PRO A 55 2.128 0.756 -16.640 1.00 5.91 C
ATOM 415 O PRO A 55 4.632 2.394 -15.678 1.00 5.91 O
ATOM 416 CG PRO A 55 1.179 1.817 -16.184 1.00 5.91 C
ATOM 417 CD PRO A 55 1.322 1.979 -14.698 1.00 5.91 C
ATOM 418 N VAL A 56 5.607 0.478 -15.612 1.00 5.91 N
ATOM 419 CA VAL A 56 6.939 0.924 -16.007 1.00 5.91 C
ATOM 420 C VAL A 56 7.122 0.735 -17.511 1.00 5.91 C
ATOM 421 CB VAL A 56 8.043 0.168 -15.236 1.00 5.91 C
ATOM 422 O VAL A 56 6.799 -0.325 -18.054 1.00 5.91 O
ATOM 423 CG1 VAL A 56 9.414 0.784 -15.513 1.00 5.91 C
ATOM 424 CG2 VAL A 56 7.745 0.171 -13.738 1.00 5.91 C
ATOM 425 N THR A 57 7.122 1.839 -18.337 1.00 5.91 N
ATOM 426 CA THR A 57 7.579 1.781 -19.721 1.00 5.91 C
ATOM 427 C THR A 57 9.101 1.688 -19.785 1.00 5.91 C
ATOM 428 CB THR A 57 7.104 3.011 -20.518 1.00 5.91 C
ATOM 429 O THR A 57 9.804 2.515 -19.201 1.00 5.91 O
ATOM 430 CG2 THR A 57 6.808 2.645 -21.969 1.00 5.91 C
ATOM 431 OG1 THR A 57 5.912 3.532 -19.916 1.00 5.91 O
ATOM 432 N ILE A 58 9.632 0.479 -19.992 1.00 8.37 N
ATOM 433 CA ILE A 58 11.049 0.189 -20.181 1.00 8.37 C
ATOM 434 C ILE A 58 11.495 0.670 -21.560 1.00 8.37 C
ATOM 435 CB ILE A 58 11.345 -1.319 -20.018 1.00 8.37 C
ATOM 436 O ILE A 58 11.091 0.109 -22.581 1.00 8.37 O
ATOM 437 CG1 ILE A 58 10.870 -1.811 -18.646 1.00 8.37 C
ATOM 438 CG2 ILE A 58 12.837 -1.602 -20.215 1.00 8.37 C
ATOM 439 CD1 ILE A 58 11.010 -3.314 -18.444 1.00 8.37 C
ATOM 440 N ASN A 59 11.250 1.932 -21.923 1.00 8.37 N
ATOM 441 CA ASN A 59 11.807 2.323 -23.214 1.00 8.37 C
ATOM 442 C ASN A 59 13.278 2.710 -23.095 1.00 8.37 C
ATOM 443 CB ASN A 59 11.002 3.474 -23.820 1.00 8.37 C
ATOM 444 O ASN A 59 13.969 2.858 -24.105 1.00 8.37 O
ATOM 445 CG ASN A 59 9.690 3.014 -24.424 1.00 8.37 C
ATOM 446 ND2 ASN A 59 8.820 3.965 -24.746 1.00 8.37 N
ATOM 447 OD1 ASN A 59 9.459 1.815 -24.600 1.00 8.37 O
ATOM 448 N THR A 60 14.034 2.234 -21.999 1.00 8.37 N
ATOM 449 CA THR A 60 15.479 2.412 -21.897 1.00 8.37 C
ATOM 450 C THR A 60 16.127 1.205 -21.227 1.00 8.37 C
ATOM 451 CB THR A 60 15.830 3.689 -21.111 1.00 8.37 C
ATOM 452 O THR A 60 17.354 1.114 -21.152 1.00 8.37 O
ATOM 453 CG2 THR A 60 15.520 4.940 -21.927 1.00 8.37 C
ATOM 454 OG1 THR A 60 15.067 3.722 -19.899 1.00 8.37 O
ATOM 455 N CYS A 61 15.442 0.016 -21.123 1.00 8.37 N
ATOM 456 CA CYS A 61 16.097 -1.042 -20.362 1.00 8.37 C
ATOM 457 C CYS A 61 16.074 -2.359 -21.129 1.00 8.37 C
ATOM 458 CB CYS A 61 15.422 -1.222 -19.003 1.00 8.37 C
ATOM 459 O CYS A 61 15.071 -2.697 -21.761 1.00 8.37 O
ATOM 460 SG CYS A 61 16.450 -2.074 -17.787 1.00 8.37 S
ATOM 461 N ASP A 62 17.281 -2.833 -21.633 1.00 8.37 N
ATOM 462 CA ASP A 62 17.541 -4.180 -22.133 1.00 8.37 C
ATOM 463 C ASP A 62 16.784 -5.224 -21.316 1.00 8.37 C
ATOM 464 CB ASP A 62 19.041 -4.480 -22.111 1.00 8.37 C
ATOM 465 O ASP A 62 17.053 -5.404 -20.126 1.00 8.37 O
ATOM 466 CG ASP A 62 19.398 -5.768 -22.833 1.00 8.37 C
ATOM 467 OD1 ASP A 62 18.501 -6.608 -23.061 1.00 8.37 O
ATOM 468 OD2 ASP A 62 20.588 -5.945 -23.173 1.00 8.37 O
ATOM 469 N PRO A 63 15.652 -5.708 -21.757 1.00 8.37 N
ATOM 470 CA PRO A 63 14.780 -6.715 -21.149 1.00 8.37 C
ATOM 471 C PRO A 63 15.544 -7.948 -20.673 1.00 8.37 C
ATOM 472 CB PRO A 63 13.815 -7.075 -22.282 1.00 8.37 C
ATOM 473 O PRO A 63 15.099 -8.637 -19.752 1.00 8.37 O
ATOM 474 CG PRO A 63 14.340 -6.346 -23.477 1.00 8.37 C
ATOM 475 CD PRO A 63 15.473 -5.464 -23.037 1.00 8.37 C
ATOM 476 N THR A 64 16.840 -8.287 -21.087 1.00 8.37 N
ATOM 477 CA THR A 64 17.739 -9.358 -20.672 1.00 8.37 C
ATOM 478 C THR A 64 18.659 -8.887 -19.550 1.00 8.37 C
ATOM 479 CB THR A 64 18.586 -9.866 -21.854 1.00 8.37 C
ATOM 480 O THR A 64 19.230 -9.704 -18.824 1.00 8.37 O
ATOM 481 CG2 THR A 64 17.715 -10.565 -22.894 1.00 8.37 C
ATOM 482 OG1 THR A 64 19.249 -8.756 -22.471 1.00 8.37 O
ATOM 483 N LYS A 65 18.692 -7.580 -19.312 1.00 8.37 N
ATOM 484 CA LYS A 65 19.497 -6.910 -18.294 1.00 8.37 C
ATOM 485 C LYS A 65 18.615 -6.317 -17.199 1.00 8.37 C
ATOM 486 CB LYS A 65 20.358 -5.815 -18.925 1.00 8.37 C
ATOM 487 O LYS A 65 19.045 -6.189 -16.050 1.00 8.37 O
ATOM 488 CG LYS A 65 21.490 -6.341 -19.795 1.00 8.37 C
ATOM 489 CD LYS A 65 22.483 -5.241 -20.146 1.00 8.37 C
ATOM 490 CE LYS A 65 23.603 -5.761 -21.037 1.00 8.37 C
ATOM 491 NZ LYS A 65 24.556 -4.676 -21.419 1.00 8.37 N
ATOM 492 N CYS A 66 17.325 -6.211 -17.529 1.00 8.37 N
ATOM 493 CA CYS A 66 16.369 -5.513 -16.677 1.00 8.37 C
ATOM 494 C CYS A 66 15.303 -6.470 -16.155 1.00 8.37 C
ATOM 495 CB CYS A 66 15.708 -4.366 -17.441 1.00 8.37 C
ATOM 496 O CYS A 66 14.613 -7.124 -16.939 1.00 8.37 O
ATOM 497 SG CYS A 66 16.850 -3.046 -17.904 1.00 8.37 S
ATOM 498 N GLY A 67 15.803 -7.588 -15.425 1.00 8.37 N
ATOM 499 CA GLY A 67 15.005 -8.505 -14.625 1.00 8.37 C
ATOM 500 C GLY A 67 13.522 -8.186 -14.655 1.00 8.37 C
ATOM 501 O GLY A 67 13.117 -7.138 -15.160 1.00 8.37 O
ATOM 502 N PRO A 68 12.517 -9.205 -14.725 1.00 8.37 N
ATOM 503 CA PRO A 68 11.072 -8.971 -14.685 1.00 8.37 C
ATOM 504 C PRO A 68 10.685 -7.831 -13.746 1.00 8.37 C
ATOM 505 CB PRO A 68 10.513 -10.305 -14.183 1.00 8.37 C
ATOM 506 O PRO A 68 11.306 -7.654 -12.695 1.00 8.37 O
ATOM 507 CG PRO A 68 11.698 -11.036 -13.639 1.00 8.37 C
ATOM 508 CD PRO A 68 12.943 -10.342 -14.110 1.00 8.37 C
ATOM 509 N THR A 69 10.366 -6.639 -14.310 1.00 8.37 N
ATOM 510 CA THR A 69 9.567 -5.501 -13.869 1.00 8.37 C
ATOM 511 C THR A 69 8.380 -5.966 -13.031 1.00 8.37 C
ATOM 512 CB THR A 69 9.061 -4.676 -15.067 1.00 8.37 C
ATOM 513 O THR A 69 7.620 -6.841 -13.453 1.00 8.37 O
ATOM 514 CG2 THR A 69 9.995 -3.506 -15.362 1.00 8.37 C
ATOM 515 OG1 THR A 69 8.988 -5.518 -16.223 1.00 8.37 O
ATOM 516 N VAL A 70 8.577 -6.173 -11.701 1.00 5.91 N
ATOM 517 CA VAL A 70 7.465 -6.533 -10.828 1.00 5.91 C
ATOM 518 C VAL A 70 6.664 -5.283 -10.470 1.00 5.91 C
ATOM 519 CB VAL A 70 7.956 -7.238 -9.544 1.00 5.91 C
ATOM 520 O VAL A 70 7.238 -4.253 -10.109 1.00 5.91 O
ATOM 521 CG1 VAL A 70 6.844 -8.095 -8.940 1.00 5.91 C
ATOM 522 CG2 VAL A 70 9.189 -8.089 -9.842 1.00 5.91 C
ATOM 523 N PRO A 71 5.343 -5.154 -10.874 1.00 5.91 N
ATOM 524 CA PRO A 71 4.510 -4.105 -10.280 1.00 5.91 C
ATOM 525 C PRO A 71 4.655 -4.025 -8.762 1.00 5.91 C
ATOM 526 CB PRO A 71 3.089 -4.520 -10.672 1.00 5.91 C
ATOM 527 O PRO A 71 4.783 -5.055 -8.095 1.00 5.91 O
ATOM 528 CG PRO A 71 3.223 -5.927 -11.159 1.00 5.91 C
ATOM 529 CD PRO A 71 4.682 -6.235 -11.333 1.00 5.91 C
ATOM 530 N MET A 72 5.380 -3.016 -8.244 1.00 5.91 N
ATOM 531 CA MET A 72 5.374 -2.875 -6.791 1.00 5.91 C
ATOM 532 C MET A 72 4.070 -2.248 -6.310 1.00 5.91 C
ATOM 533 CB MET A 72 6.562 -2.032 -6.326 1.00 5.91 C
ATOM 534 O MET A 72 3.598 -1.266 -6.887 1.00 5.91 O
ATOM 535 CG MET A 72 7.906 -2.724 -6.487 1.00 5.91 C
ATOM 536 SD MET A 72 9.256 -1.855 -5.599 1.00 5.91 S
ATOM 537 CE MET A 72 8.492 -1.663 -3.965 1.00 5.91 C
ATOM 538 N GLY A 73 3.208 -3.028 -5.757 1.00 5.91 N
ATOM 539 CA GLY A 73 1.979 -2.618 -5.096 1.00 5.91 C
ATOM 540 C GLY A 73 2.173 -2.291 -3.627 1.00 5.91 C
ATOM 541 O GLY A 73 3.050 -2.855 -2.970 1.00 5.91 O
ATOM 542 N VAL A 74 1.960 -1.121 -3.171 1.00 5.91 N
ATOM 543 CA VAL A 74 1.889 -0.784 -1.753 1.00 5.91 C
ATOM 544 C VAL A 74 0.440 -0.853 -1.277 1.00 5.91 C
ATOM 545 CB VAL A 74 2.475 0.618 -1.474 1.00 5.91 C
ATOM 546 O VAL A 74 -0.469 -0.382 -1.964 1.00 5.91 O
ATOM 547 CG1 VAL A 74 2.461 0.921 0.024 1.00 5.91 C
ATOM 548 CG2 VAL A 74 3.894 0.724 -2.030 1.00 5.91 C
ATOM 549 N SER A 75 0.192 -1.779 -0.245 1.00 5.91 N
ATOM 550 CA SER A 75 -1.111 -1.917 0.399 1.00 5.91 C
ATOM 551 C SER A 75 -1.128 -1.232 1.762 1.00 5.91 C
ATOM 552 CB SER A 75 -1.478 -3.393 0.557 1.00 5.91 C
ATOM 553 O SER A 75 -0.171 -1.342 2.530 1.00 5.91 O
ATOM 554 OG SER A 75 -2.730 -3.534 1.206 1.00 5.91 O
ATOM 555 N PHE A 76 -2.028 -0.253 1.803 1.00 5.91 N
ATOM 556 CA PHE A 76 -2.251 0.359 3.108 1.00 5.91 C
ATOM 557 C PHE A 76 -3.552 -0.141 3.725 1.00 5.91 C
ATOM 558 CB PHE A 76 -2.279 1.886 2.988 1.00 5.91 C
ATOM 559 O PHE A 76 -4.595 -0.148 3.067 1.00 5.91 O
ATOM 560 CG PHE A 76 -0.972 2.484 2.543 1.00 5.91 C
ATOM 561 CD1 PHE A 76 0.009 2.813 3.471 1.00 5.91 C
ATOM 562 CD2 PHE A 76 -0.724 2.717 1.197 1.00 5.91 C
ATOM 563 CE1 PHE A 76 1.220 3.367 3.062 1.00 5.91 C
ATOM 564 CE2 PHE A 76 0.484 3.270 0.781 1.00 5.91 C
ATOM 565 CZ PHE A 76 1.454 3.595 1.715 1.00 5.91 C
ATOM 566 N LYS A 77 -3.354 -0.715 4.968 1.00 5.91 N
ATOM 567 CA LYS A 77 -4.520 -1.196 5.702 1.00 5.91 C
ATOM 568 C LYS A 77 -4.748 -0.377 6.970 1.00 5.91 C
ATOM 569 CB LYS A 77 -4.361 -2.675 6.055 1.00 5.91 C
ATOM 570 O LYS A 77 -3.805 -0.102 7.715 1.00 5.91 O
ATOM 571 CG LYS A 77 -4.350 -3.602 4.849 1.00 5.91 C
ATOM 572 CD LYS A 77 -4.251 -5.063 5.267 1.00 5.91 C
ATOM 573 CE LYS A 77 -4.178 -5.988 4.059 1.00 5.91 C
ATOM 574 NZ LYS A 77 -4.069 -7.421 4.464 1.00 5.91 N
ATOM 575 N SER A 78 -5.870 0.326 7.033 1.00 5.91 N
ATOM 576 CA SER A 78 -6.203 0.996 8.286 1.00 5.91 C
ATOM 577 C SER A 78 -7.570 0.560 8.800 1.00 5.91 C
ATOM 578 CB SER A 78 -6.177 2.515 8.105 1.00 5.91 C
ATOM 579 O SER A 78 -8.467 0.253 8.011 1.00 5.91 O
ATOM 580 OG SER A 78 -6.528 3.171 9.311 1.00 5.91 O
ATOM 581 N SER A 79 -7.677 0.186 10.177 1.00 5.91 N
ATOM 582 CA SER A 79 -8.911 -0.165 10.874 1.00 5.91 C
ATOM 583 C SER A 79 -9.415 0.996 11.724 1.00 5.91 C
ATOM 584 CB SER A 79 -8.698 -1.397 11.753 1.00 5.91 C
ATOM 585 O SER A 79 -8.637 1.635 12.435 1.00 5.91 O
ATOM 586 OG SER A 79 -8.266 -2.501 10.977 1.00 5.91 O
ATOM 587 N MET A 80 -10.578 1.483 11.364 1.00 5.91 N
ATOM 588 CA MET A 80 -11.181 2.542 12.169 1.00 5.91 C
ATOM 589 C MET A 80 -12.612 2.185 12.554 1.00 5.91 C
ATOM 590 CB MET A 80 -11.159 3.871 11.411 1.00 5.91 C
ATOM 591 O MET A 80 -13.257 1.377 11.884 1.00 5.91 O
ATOM 592 CG MET A 80 -9.765 4.324 11.008 1.00 5.91 C
ATOM 593 SD MET A 80 -9.776 5.940 10.137 1.00 5.91 S
ATOM 594 CE MET A 80 -7.992 6.244 10.006 1.00 5.91 C
ATOM 595 N PRO A 81 -13.037 2.745 13.845 1.00 5.91 N
ATOM 596 CA PRO A 81 -14.440 2.549 14.220 1.00 5.91 C
ATOM 597 C PRO A 81 -15.411 3.177 13.223 1.00 5.91 C
ATOM 598 CB PRO A 81 -14.538 3.236 15.584 1.00 5.91 C
ATOM 599 O PRO A 81 -15.046 4.113 12.506 1.00 5.91 O
ATOM 600 CG PRO A 81 -13.137 3.640 15.911 1.00 5.91 C
ATOM 601 CD PRO A 81 -12.286 3.439 14.691 1.00 5.91 C
ATOM 602 N GLU A 82 -16.554 2.562 12.933 1.00 5.91 N
ATOM 603 CA GLU A 82 -17.555 3.018 11.973 1.00 5.91 C
ATOM 604 C GLU A 82 -17.878 4.496 12.172 1.00 5.91 C
ATOM 605 CB GLU A 82 -18.831 2.180 12.089 1.00 5.91 C
ATOM 606 O GLU A 82 -18.236 5.192 11.220 1.00 5.91 O
ATOM 607 CG GLU A 82 -19.828 2.418 10.963 1.00 5.91 C
ATOM 608 CD GLU A 82 -21.075 1.556 11.074 1.00 5.91 C
ATOM 609 OE1 GLU A 82 -21.973 1.675 10.210 1.00 5.91 O
ATOM 610 OE2 GLU A 82 -21.155 0.756 12.033 1.00 5.91 O
ATOM 611 N ASP A 83 -17.538 4.956 13.350 1.00 5.91 N
ATOM 612 CA ASP A 83 -17.909 6.331 13.673 1.00 5.91 C
ATOM 613 C ASP A 83 -16.708 7.266 13.553 1.00 5.91 C
ATOM 614 CB ASP A 83 -18.498 6.410 15.083 1.00 5.91 C
ATOM 615 O ASP A 83 -16.747 8.400 14.036 1.00 5.91 O
ATOM 616 CG ASP A 83 -17.570 5.849 16.146 1.00 5.91 C
ATOM 617 OD1 ASP A 83 -16.691 5.025 15.815 1.00 5.91 O
ATOM 618 OD2 ASP A 83 -17.722 6.233 17.326 1.00 5.91 O
ATOM 619 N ALA A 84 -15.619 6.728 12.912 1.00 5.91 N
ATOM 620 CA ALA A 84 -14.417 7.545 12.762 1.00 5.91 C
ATOM 621 C ALA A 84 -14.654 8.694 11.786 1.00 5.91 C
ATOM 622 CB ALA A 84 -13.245 6.686 12.293 1.00 5.91 C
ATOM 623 O ALA A 84 -15.385 8.543 10.804 1.00 5.91 O
ATOM 624 N ASP A 85 -14.265 9.862 12.322 1.00 5.91 N
ATOM 625 CA ASP A 85 -14.310 11.093 11.540 1.00 5.91 C
ATOM 626 C ASP A 85 -13.526 10.946 10.238 1.00 5.91 C
ATOM 627 CB ASP A 85 -13.764 12.267 12.354 1.00 5.91 C
ATOM 628 O ASP A 85 -12.349 10.580 10.255 1.00 5.91 O
ATOM 629 CG ASP A 85 -13.952 13.607 11.664 1.00 5.91 C
ATOM 630 OD1 ASP A 85 -14.310 13.631 10.467 1.00 5.91 O
ATOM 631 OD2 ASP A 85 -13.739 14.647 12.323 1.00 5.91 O
ATOM 632 N PRO A 86 -14.109 11.099 9.076 1.00 5.91 N
ATOM 633 CA PRO A 86 -13.493 11.013 7.750 1.00 5.91 C
ATOM 634 C PRO A 86 -12.197 11.814 7.649 1.00 5.91 C
ATOM 635 CB PRO A 86 -14.566 11.594 6.825 1.00 5.91 C
ATOM 636 O PRO A 86 -11.270 11.408 6.943 1.00 5.91 O
ATOM 637 CG PRO A 86 -15.853 11.390 7.558 1.00 5.91 C
ATOM 638 CD PRO A 86 -15.578 11.457 9.033 1.00 5.91 C
ATOM 639 N ALA A 87 -12.125 12.937 8.353 1.00 5.91 N
ATOM 640 CA ALA A 87 -10.918 13.760 8.370 1.00 5.91 C
ATOM 641 C ALA A 87 -9.757 13.018 9.025 1.00 5.91 C
ATOM 642 CB ALA A 87 -11.182 15.076 9.098 1.00 5.91 C
ATOM 643 O ALA A 87 -8.609 13.141 8.592 1.00 5.91 O
ATOM 644 N GLU A 88 -10.045 12.245 9.995 1.00 5.91 N
ATOM 645 CA GLU A 88 -9.057 11.458 10.727 1.00 5.91 C
ATOM 646 C GLU A 88 -8.555 10.286 9.888 1.00 5.91 C
ATOM 647 CB GLU A 88 -9.645 10.948 12.045 1.00 5.91 C
ATOM 648 O GLU A 88 -7.369 9.951 9.928 1.00 5.91 O
ATOM 649 CG GLU A 88 -9.795 12.025 13.109 1.00 5.91 C
ATOM 650 CD GLU A 88 -10.093 11.466 14.491 1.00 5.91 C
ATOM 651 OE1 GLU A 88 -9.836 12.165 15.497 1.00 5.91 O
ATOM 652 OE2 GLU A 88 -10.587 10.319 14.568 1.00 5.91 O
ATOM 653 N VAL A 89 -9.362 9.750 9.155 1.00 5.91 N
ATOM 654 CA VAL A 89 -9.044 8.652 8.248 1.00 5.91 C
ATOM 655 C VAL A 89 -8.139 9.155 7.125 1.00 5.91 C
ATOM 656 CB VAL A 89 -10.321 8.014 7.658 1.00 5.91 C
ATOM 657 O VAL A 89 -7.140 8.513 6.790 1.00 5.91 O
ATOM 658 CG1 VAL A 89 -9.964 6.935 6.637 1.00 5.91 C
ATOM 659 CG2 VAL A 89 -11.190 7.432 8.772 1.00 5.91 C
ATOM 660 N LEU A 90 -8.442 10.301 6.669 1.00 5.91 N
ATOM 661 CA LEU A 90 -7.683 10.974 5.620 1.00 5.91 C
ATOM 662 C LEU A 90 -6.303 11.382 6.123 1.00 5.91 C
ATOM 663 CB LEU A 90 -8.441 12.205 5.115 1.00 5.91 C
ATOM 664 O LEU A 90 -5.306 11.215 5.418 1.00 5.91 O
ATOM 665 CG LEU A 90 -7.819 12.945 3.931 1.00 5.91 C
ATOM 666 CD1 LEU A 90 -7.714 12.020 2.723 1.00 5.91 C
ATOM 667 CD2 LEU A 90 -8.634 14.188 3.589 1.00 5.91 C
ATOM 668 N LYS A 91 -6.251 11.850 7.251 1.00 5.91 N
ATOM 669 CA LYS A 91 -4.981 12.205 7.878 1.00 5.91 C
ATOM 670 C LYS A 91 -4.080 10.982 8.025 1.00 5.91 C
ATOM 671 CB LYS A 91 -5.219 12.849 9.245 1.00 5.91 C
ATOM 672 O LYS A 91 -2.883 11.049 7.742 1.00 5.91 O
ATOM 673 CG LYS A 91 -3.962 13.417 9.888 1.00 5.91 C
ATOM 674 CD LYS A 91 -4.270 14.084 11.222 1.00 5.91 C
ATOM 675 CE LYS A 91 -3.006 14.601 11.895 1.00 5.91 C
ATOM 676 NZ LYS A 91 -3.303 15.255 13.204 1.00 5.91 N
ATOM 677 N ALA A 92 -4.615 9.869 8.440 1.00 5.91 N
ATOM 678 CA ALA A 92 -3.878 8.623 8.634 1.00 5.91 C
ATOM 679 C ALA A 92 -3.378 8.068 7.303 1.00 5.91 C
ATOM 680 CB ALA A 92 -4.753 7.592 9.342 1.00 5.91 C
ATOM 681 O ALA A 92 -2.247 7.586 7.210 1.00 5.91 O
ATOM 682 N ALA A 93 -4.138 8.148 6.342 1.00 4.16 N
ATOM 683 CA ALA A 93 -3.784 7.696 4.999 1.00 4.16 C
ATOM 684 C ALA A 93 -2.661 8.547 4.412 1.00 4.16 C
ATOM 685 CB ALA A 93 -5.007 7.731 4.085 1.00 4.16 C
ATOM 686 O ALA A 93 -1.717 8.018 3.821 1.00 4.16 O
ATOM 687 N LYS A 94 -2.741 9.891 4.641 1.00 5.91 N
ATOM 688 CA LYS A 94 -1.723 10.828 4.177 1.00 5.91 C
ATOM 689 C LYS A 94 -0.393 10.590 4.887 1.00 5.91 C
ATOM 690 CB LYS A 94 -2.182 12.271 4.395 1.00 5.91 C
ATOM 691 O LYS A 94 0.671 10.684 4.270 1.00 5.91 O
ATOM 692 CG LYS A 94 -3.236 12.741 3.403 1.00 5.91 C
ATOM 693 CD LYS A 94 -3.598 14.204 3.624 1.00 5.91 C
ATOM 694 CE LYS A 94 -4.608 14.693 2.595 1.00 5.91 C
ATOM 695 NZ LYS A 94 -4.973 16.124 2.813 1.00 5.91 N
ATOM 696 N ALA A 95 -0.463 10.293 6.159 1.00 5.91 N
ATOM 697 CA ALA A 95 0.731 9.977 6.939 1.00 5.91 C
ATOM 698 C ALA A 95 1.403 8.708 6.422 1.00 5.91 C
ATOM 699 CB ALA A 95 0.378 9.825 8.416 1.00 5.91 C
ATOM 700 O ALA A 95 2.631 8.643 6.327 1.00 5.91 O
ATOM 701 N ALA A 96 0.644 7.733 6.097 1.00 4.16 N
ATOM 702 CA ALA A 96 1.151 6.463 5.585 1.00 4.16 C
ATOM 703 C ALA A 96 1.827 6.648 4.229 1.00 4.16 C
ATOM 704 CB ALA A 96 0.020 5.443 5.477 1.00 4.16 C
ATOM 705 O ALA A 96 2.887 6.073 3.973 1.00 4.16 O
ATOM 706 N LEU A 97 1.169 7.409 3.453 1.00 4.16 N
ATOM 707 CA LEU A 97 1.712 7.757 2.145 1.00 4.16 C
ATOM 708 C LEU A 97 3.031 8.511 2.286 1.00 4.16 C
ATOM 709 CB LEU A 97 0.710 8.603 1.356 1.00 4.16 C
ATOM 710 O LEU A 97 3.989 8.235 1.561 1.00 4.16 O
ATOM 711 CG LEU A 97 1.120 8.991 -0.066 1.00 4.16 C
ATOM 712 CD1 LEU A 97 1.343 7.742 -0.912 1.00 4.16 C
ATOM 713 CD2 LEU A 97 0.067 9.892 -0.700 1.00 4.16 C
ATOM 714 N ALA A 98 3.122 9.500 3.139 1.00 5.91 N
ATOM 715 CA ALA A 98 4.336 10.275 3.386 1.00 5.91 C
ATOM 716 C ALA A 98 5.480 9.372 3.837 1.00 5.91 C
ATOM 717 CB ALA A 98 4.072 11.357 4.430 1.00 5.91 C
ATOM 718 O ALA A 98 6.624 9.551 3.414 1.00 5.91 O
ATOM 719 N LEU A 99 5.171 8.428 4.749 1.00 5.91 N
ATOM 720 CA LEU A 99 6.148 7.460 5.234 1.00 5.91 C
ATOM 721 C LEU A 99 6.663 6.589 4.093 1.00 5.91 C
ATOM 722 CB LEU A 99 5.535 6.580 6.326 1.00 5.91 C
ATOM 723 O LEU A 99 7.858 6.293 4.023 1.00 5.91 O
ATOM 724 CG LEU A 99 5.600 7.126 7.753 1.00 5.91 C
ATOM 725 CD1 LEU A 99 4.383 6.669 8.552 1.00 5.91 C
ATOM 726 CD2 LEU A 99 6.890 6.685 8.437 1.00 5.91 C
ATOM 727 N PHE A 100 5.727 6.203 3.284 1.00 4.16 N
ATOM 728 CA PHE A 100 6.077 5.415 2.108 1.00 4.16 C
ATOM 729 C PHE A 100 7.030 6.186 1.203 1.00 4.16 C
ATOM 730 CB PHE A 100 4.818 5.021 1.329 1.00 4.16 C
ATOM 731 O PHE A 100 8.046 5.646 0.758 1.00 4.16 O
ATOM 732 CG PHE A 100 5.100 4.240 0.074 1.00 4.16 C
ATOM 733 CD1 PHE A 100 5.012 4.846 -1.173 1.00 4.16 C
ATOM 734 CD2 PHE A 100 5.453 2.898 0.142 1.00 4.16 C
ATOM 735 CE1 PHE A 100 5.272 4.125 -2.336 1.00 4.16 C
ATOM 736 CE2 PHE A 100 5.715 2.172 -1.016 1.00 4.16 C
ATOM 737 CZ PHE A 100 5.623 2.787 -2.254 1.00 4.16 C
ATOM 738 N GLU A 101 6.695 7.394 0.938 1.00 5.91 N
ATOM 739 CA GLU A 101 7.466 8.285 0.077 1.00 5.91 C
ATOM 740 C GLU A 101 8.852 8.551 0.657 1.00 5.91 C
ATOM 741 CB GLU A 101 6.722 9.607 -0.133 1.00 5.91 C
ATOM 742 O GLU A 101 9.828 8.678 -0.085 1.00 5.91 O
ATOM 743 CG GLU A 101 5.492 9.485 -1.020 1.00 5.91 C
ATOM 744 CD GLU A 101 4.756 10.802 -1.209 1.00 5.91 C
ATOM 745 OE1 GLU A 101 3.981 10.930 -2.184 1.00 5.91 O
ATOM 746 OE2 GLU A 101 4.956 11.714 -0.375 1.00 5.91 O
ATOM 747 N ALA A 102 8.963 8.711 1.967 1.00 5.91 N
ATOM 748 CA ALA A 102 10.219 8.961 2.669 1.00 5.91 C
ATOM 749 C ALA A 102 11.153 7.759 2.566 1.00 5.91 C
ATOM 750 CB ALA A 102 9.953 9.300 4.133 1.00 5.91 C
ATOM 751 O ALA A 102 12.377 7.910 2.608 1.00 5.91 O
ATOM 752 N ASN A 103 10.593 6.644 2.391 1.00 5.91 N
ATOM 753 CA ASN A 103 11.369 5.409 2.411 1.00 5.91 C
ATOM 754 C ASN A 103 11.715 4.942 1.000 1.00 5.91 C
ATOM 755 CB ASN A 103 10.612 4.311 3.162 1.00 5.91 C
ATOM 756 O ASN A 103 12.453 3.971 0.826 1.00 5.91 O
ATOM 757 CG ASN A 103 10.657 4.496 4.666 1.00 5.91 C
ATOM 758 ND2 ASN A 103 9.487 4.601 5.286 1.00 5.91 N
ATOM 759 OD1 ASN A 103 11.734 4.545 5.266 1.00 5.91 O
ATOM 760 N LEU A 104 11.228 5.635 -0.132 1.00 5.91 N
ATOM 761 CA LEU A 104 11.376 5.385 -1.561 1.00 5.91 C
ATOM 762 C LEU A 104 12.683 5.971 -2.083 1.00 5.91 C
ATOM 763 CB LEU A 104 10.194 5.977 -2.334 1.00 5.91 C
ATOM 764 O LEU A 104 13.251 5.467 -3.055 1.00 5.91 O
ATOM 765 CG LEU A 104 8.935 5.111 -2.415 1.00 5.91 C
ATOM 766 CD1 LEU A 104 7.726 5.966 -2.778 1.00 5.91 C
ATOM 767 CD2 LEU A 104 9.124 3.986 -3.426 1.00 5.91 C
ATOM 768 N ASN A 105 13.862 6.116 -1.457 1.00 5.91 N
ATOM 769 CA ASN A 105 15.122 6.609 -2.004 1.00 5.91 C
ATOM 770 C ASN A 105 16.310 5.801 -1.490 1.00 5.91 C
ATOM 771 CB ASN A 105 15.306 8.092 -1.675 1.00 5.91 C
ATOM 772 O ASN A 105 17.463 6.160 -1.737 1.00 5.91 O
ATOM 773 CG ASN A 105 14.838 9.001 -2.795 1.00 5.91 C
ATOM 774 ND2 ASN A 105 14.775 10.298 -2.519 1.00 5.91 N
ATOM 775 OD1 ASN A 105 14.535 8.541 -3.899 1.00 5.91 O
ATOM 776 N SER A 106 16.492 4.479 -1.732 1.00 8.37 N
ATOM 777 CA SER A 106 17.831 4.055 -2.128 1.00 8.37 C
ATOM 778 C SER A 106 17.778 2.819 -3.020 1.00 8.37 C
ATOM 779 CB SER A 106 18.689 3.767 -0.895 1.00 8.37 C
ATOM 780 O SER A 106 16.971 1.916 -2.792 1.00 8.37 O
ATOM 781 OG SER A 106 18.755 2.375 -0.641 1.00 8.37 O
ATOM 782 N ALA A 107 17.039 2.867 -4.233 1.00 8.37 N
ATOM 783 CA ALA A 107 17.438 2.007 -5.344 1.00 8.37 C
ATOM 784 C ALA A 107 16.607 0.727 -5.373 1.00 8.37 C
ATOM 785 CB ALA A 107 18.924 1.671 -5.251 1.00 8.37 C
ATOM 786 O ALA A 107 16.547 0.041 -6.396 1.00 8.37 O
ATOM 787 N PHE A 108 15.367 0.672 -5.204 1.00 8.37 N
ATOM 788 CA PHE A 108 14.621 -0.567 -5.390 1.00 8.37 C
ATOM 789 C PHE A 108 13.582 -0.744 -4.290 1.00 8.37 C
ATOM 790 CB PHE A 108 15.570 -1.769 -5.414 1.00 8.37 C
ATOM 791 O PHE A 108 13.858 -0.476 -3.119 1.00 8.37 O
ATOM 792 CG PHE A 108 16.316 -1.927 -6.711 1.00 8.37 C
ATOM 793 CD1 PHE A 108 15.722 -2.556 -7.798 1.00 8.37 C
ATOM 794 CD2 PHE A 108 17.613 -1.447 -6.844 1.00 8.37 C
ATOM 795 CE1 PHE A 108 16.410 -2.705 -9.000 1.00 8.37 C
ATOM 796 CE2 PHE A 108 18.307 -1.592 -8.042 1.00 8.37 C
ATOM 797 CZ PHE A 108 17.704 -2.222 -9.118 1.00 8.37 C
ATOM 798 N ASN A 109 12.311 -0.545 -4.479 1.00 8.37 N
ATOM 799 CA ASN A 109 11.032 -1.223 -4.292 1.00 8.37 C
ATOM 800 C ASN A 109 10.219 -0.587 -3.169 1.00 8.37 C
ATOM 801 CB ASN A 109 11.250 -2.712 -4.013 1.00 8.37 C
ATOM 802 O ASN A 109 10.520 -0.784 -1.990 1.00 8.37 O
ATOM 803 CG ASN A 109 11.033 -3.574 -5.240 1.00 8.37 C
ATOM 804 ND2 ASN A 109 11.529 -4.805 -5.196 1.00 8.37 N
ATOM 805 OD1 ASN A 109 10.424 -3.138 -6.221 1.00 8.37 O
ATOM 806 N LYS A 110 9.707 0.647 -3.359 1.00 8.37 N
ATOM 807 CA LYS A 110 8.967 1.214 -2.235 1.00 8.37 C
ATOM 808 C LYS A 110 7.498 0.806 -2.283 1.00 8.37 C
ATOM 809 CB LYS A 110 9.088 2.739 -2.228 1.00 8.37 C
ATOM 810 O LYS A 110 6.789 1.129 -3.238 1.00 8.37 O
ATOM 811 CG LYS A 110 10.446 3.250 -1.770 1.00 8.37 C
ATOM 812 CD LYS A 110 10.467 4.770 -1.673 1.00 8.37 C
ATOM 813 CE LYS A 110 11.855 5.290 -1.323 1.00 8.37 C
ATOM 814 NZ LYS A 110 11.871 6.777 -1.187 1.00 8.37 N
ATOM 815 N ASN A 111 7.153 -0.541 -1.982 1.00 8.37 N
ATOM 816 CA ASN A 111 5.814 -1.058 -1.722 1.00 8.37 C
ATOM 817 C ASN A 111 5.249 -0.517 -0.411 1.00 8.37 C
ATOM 818 CB ASN A 111 5.822 -2.588 -1.706 1.00 8.37 C
ATOM 819 O ASN A 111 5.703 -0.898 0.669 1.00 8.37 O
ATOM 820 CG ASN A 111 5.925 -3.186 -3.095 1.00 8.37 C
ATOM 821 ND2 ASN A 111 6.361 -4.438 -3.170 1.00 8.37 N
ATOM 822 OD1 ASN A 111 5.616 -2.529 -4.092 1.00 8.37 O
ATOM 823 N VAL A 112 4.854 0.785 -0.292 1.00 8.37 N
ATOM 824 CA VAL A 112 3.980 0.983 0.859 1.00 8.37 C
ATOM 825 C VAL A 112 2.581 1.370 0.385 1.00 8.37 C
ATOM 826 CB VAL A 112 4.535 2.061 1.816 1.00 8.37 C
ATOM 827 O VAL A 112 2.415 2.350 -0.345 1.00 8.37 O
ATOM 828 CG1 VAL A 112 3.588 2.277 2.995 1.00 8.37 C
ATOM 829 CG2 VAL A 112 5.927 1.670 2.309 1.00 8.37 C
ATOM 830 N ASP A 113 1.699 0.390 0.262 1.00 8.37 N
ATOM 831 CA ASP A 113 0.322 -0.063 0.093 1.00 8.37 C
ATOM 832 C ASP A 113 -0.606 0.612 1.101 1.00 8.37 C
ATOM 833 CB ASP A 113 0.236 -1.584 0.235 1.00 8.37 C
ATOM 834 O ASP A 113 -0.252 0.766 2.272 1.00 8.37 O
ATOM 835 CG ASP A 113 0.355 -2.312 -1.092 1.00 8.37 C
ATOM 836 OD1 ASP A 113 -0.020 -1.739 -2.138 1.00 8.37 O
ATOM 837 OD2 ASP A 113 0.826 -3.470 -1.092 1.00 8.37 O
ATOM 838 N GLU A 114 -0.535 1.923 1.437 1.00 8.37 N
ATOM 839 CA GLU A 114 -1.586 2.665 2.127 1.00 8.37 C
ATOM 840 C GLU A 114 -1.787 2.145 3.548 1.00 8.37 C
ATOM 841 CB GLU A 114 -2.901 2.586 1.347 1.00 8.37 C
ATOM 842 O GLU A 114 -1.894 0.936 3.763 1.00 8.37 O
ATOM 843 CG GLU A 114 -3.912 3.654 1.736 1.00 8.37 C
ATOM 844 CD GLU A 114 -5.208 3.569 0.947 1.00 8.37 C
ATOM 845 OE1 GLU A 114 -6.114 4.403 1.176 1.00 8.37 O
ATOM 846 OE2 GLU A 114 -5.319 2.662 0.093 1.00 8.37 O
ATOM 847 N ILE A 115 -1.655 2.979 4.575 1.00 8.37 N
ATOM 848 CA ILE A 115 -1.851 3.102 6.016 1.00 8.37 C
ATOM 849 C ILE A 115 -3.236 3.679 6.300 1.00 8.37 C
ATOM 850 CB ILE A 115 -0.760 3.984 6.662 1.00 8.37 C
ATOM 851 O ILE A 115 -3.581 4.754 5.805 1.00 8.37 O
ATOM 852 CG1 ILE A 115 0.633 3.424 6.350 1.00 8.37 C
ATOM 853 CG2 ILE A 115 -0.980 4.094 8.174 1.00 8.37 C
ATOM 854 CD1 ILE A 115 1.776 4.286 6.867 1.00 8.37 C
ATOM 855 N SER A 116 -4.276 2.876 6.662 1.00 8.37 N
ATOM 856 CA SER A 116 -5.543 3.373 7.189 1.00 8.37 C
ATOM 857 C SER A 116 -5.674 3.081 8.680 1.00 8.37 C
ATOM 858 CB SER A 116 -6.718 2.751 6.434 1.00 8.37 C
ATOM 859 O SER A 116 -5.313 1.995 9.139 1.00 8.37 O
ATOM 860 OG SER A 116 -7.933 2.964 7.132 1.00 8.37 O
ATOM 861 N VAL A 117 -5.910 4.150 9.618 1.00 8.37 N
ATOM 862 CA VAL A 117 -6.175 4.329 11.042 1.00 8.37 C
ATOM 863 C VAL A 117 -7.682 4.334 11.291 1.00 8.37 C
ATOM 864 CB VAL A 117 -5.542 5.632 11.578 1.00 8.37 C
ATOM 865 O VAL A 117 -8.429 5.028 10.598 1.00 8.37 O
ATOM 866 CG1 VAL A 117 -5.656 5.701 13.100 1.00 8.37 C
ATOM 867 CG2 VAL A 117 -4.081 5.733 11.144 1.00 8.37 C
ATOM 868 N ALA A 118 -8.349 3.245 11.874 1.00 8.37 N
ATOM 869 CA ALA A 118 -9.692 3.167 12.442 1.00 8.37 C
ATOM 870 C ALA A 118 -10.100 4.497 13.070 1.00 8.37 C
ATOM 871 CB ALA A 118 -9.767 2.048 13.478 1.00 8.37 C
ATOM 872 O ALA A 118 -9.302 5.137 13.757 1.00 8.37 O
TER 873 ALA A 118
ENDMDL
END
alphafold/relax/testdata/with_violations_casp14.pdb 0 → 100644
View file @ 1109480e
MODEL 0
ATOM 1 N SER A 1 27.311 -3.395 37.375 1.00 8.64 N
ATOM 2 CA SER A 1 26.072 -4.109 37.084 1.00 8.64 C
ATOM 3 C SER A 1 26.047 -4.608 35.643 1.00 8.64 C
ATOM 4 CB SER A 1 24.862 -3.211 37.342 1.00 8.64 C
ATOM 5 O SER A 1 26.782 -4.101 34.792 1.00 8.64 O
ATOM 6 OG SER A 1 24.740 -2.228 36.329 1.00 8.64 O
ATOM 7 N PHE A 2 25.619 -5.987 35.357 1.00 8.64 N
ATOM 8 CA PHE A 2 25.448 -6.479 33.995 1.00 8.64 C
ATOM 9 C PHE A 2 25.049 -5.347 33.056 1.00 8.64 C
ATOM 10 CB PHE A 2 24.395 -7.591 33.953 1.00 8.64 C
ATOM 11 O PHE A 2 25.590 -5.226 31.955 1.00 8.64 O
ATOM 12 CG PHE A 2 24.140 -8.134 32.573 1.00 8.64 C
ATOM 13 CD1 PHE A 2 25.003 -9.063 32.006 1.00 8.64 C
ATOM 14 CD2 PHE A 2 23.036 -7.714 31.842 1.00 8.64 C
ATOM 15 CE1 PHE A 2 24.770 -9.567 30.728 1.00 8.64 C
ATOM 16 CE2 PHE A 2 22.796 -8.214 30.565 1.00 8.64 C
ATOM 17 CZ PHE A 2 23.665 -9.139 30.010 1.00 8.64 C
ATOM 18 N GLU A 3 24.279 -4.453 33.583 1.00 8.64 N
ATOM 19 CA GLU A 3 23.756 -3.316 32.831 1.00 8.64 C
ATOM 20 C GLU A 3 24.858 -2.308 32.517 1.00 8.64 C
ATOM 21 CB GLU A 3 22.624 -2.635 33.604 1.00 8.64 C
ATOM 22 O GLU A 3 24.963 -1.828 31.387 1.00 8.64 O
ATOM 23 CG GLU A 3 21.251 -3.239 33.345 1.00 8.64 C
ATOM 24 CD GLU A 3 20.291 -3.067 34.511 1.00 8.64 C
ATOM 25 OE1 GLU A 3 19.129 -3.525 34.413 1.00 8.64 O
ATOM 26 OE2 GLU A 3 20.702 -2.469 35.530 1.00 8.64 O
ATOM 27 N GLU A 4 25.795 -2.118 33.499 1.00 8.64 N
ATOM 28 CA GLU A 4 26.873 -1.150 33.321 1.00 8.64 C
ATOM 29 C GLU A 4 27.923 -1.667 32.341 1.00 8.64 C
ATOM 30 CB GLU A 4 27.526 -0.820 34.666 1.00 8.64 C
ATOM 31 O GLU A 4 28.401 -0.920 31.485 1.00 8.64 O
ATOM 32 CG GLU A 4 26.709 0.130 35.529 1.00 8.64 C
ATOM 33 CD GLU A 4 27.351 0.416 36.878 1.00 8.64 C
ATOM 34 OE1 GLU A 4 26.801 1.234 37.650 1.00 8.64 O
ATOM 35 OE2 GLU A 4 28.412 -0.182 37.164 1.00 8.64 O
ATOM 36 N GLN A 5 28.078 -2.983 32.335 1.00 8.64 N
ATOM 37 CA GLN A 5 29.050 -3.614 31.449 1.00 8.64 C
ATOM 38 C GLN A 5 28.520 -3.696 30.020 1.00 8.64 C
ATOM 39 CB GLN A 5 29.410 -5.012 31.956 1.00 8.64 C
ATOM 40 O GLN A 5 29.268 -3.487 29.063 1.00 8.64 O
ATOM 41 CG GLN A 5 30.587 -5.031 32.922 1.00 8.64 C
ATOM 42 CD GLN A 5 30.906 -6.425 33.430 1.00 8.64 C
ATOM 43 NE2 GLN A 5 31.803 -6.509 34.407 1.00 8.64 N
ATOM 44 OE1 GLN A 5 30.350 -7.418 32.950 1.00 8.64 O
ATOM 45 N PHE A 6 27.127 -3.824 29.849 1.00 8.64 N
ATOM 46 CA PHE A 6 26.442 -3.868 28.562 1.00 8.64 C
ATOM 47 C PHE A 6 26.501 -2.512 27.870 1.00 8.64 C
ATOM 48 CB PHE A 6 24.983 -4.302 28.744 1.00 8.64 C
ATOM 49 O PHE A 6 26.819 -2.429 26.682 1.00 8.64 O
ATOM 50 CG PHE A 6 24.232 -4.461 27.450 1.00 8.64 C
ATOM 51 CD1 PHE A 6 24.326 -5.636 26.715 1.00 8.64 C
ATOM 52 CD2 PHE A 6 23.431 -3.434 26.968 1.00 8.64 C
ATOM 53 CE1 PHE A 6 23.631 -5.786 25.517 1.00 8.64 C
ATOM 54 CE2 PHE A 6 22.734 -3.576 25.771 1.00 8.64 C
ATOM 55 CZ PHE A 6 22.836 -4.753 25.047 1.00 8.64 C
ATOM 56 N ILE A 7 26.367 -1.421 28.620 1.00 8.64 N
ATOM 57 CA ILE A 7 26.395 -0.058 28.103 1.00 8.64 C
ATOM 58 C ILE A 7 27.816 0.304 27.677 1.00 8.64 C
ATOM 59 CB ILE A 7 25.874 0.954 29.148 1.00 8.64 C
ATOM 60 O ILE A 7 28.020 0.896 26.614 1.00 8.64 O
ATOM 61 CG1 ILE A 7 24.383 0.725 29.417 1.00 8.64 C
ATOM 62 CG2 ILE A 7 26.133 2.391 28.685 1.00 8.64 C
ATOM 63 CD1 ILE A 7 23.831 1.540 30.579 1.00 8.64 C
ATOM 64 N LYS A 8 28.765 -0.137 28.420 1.00 8.64 N
ATOM 65 CA LYS A 8 30.171 0.158 28.160 1.00 8.64 C
ATOM 66 C LYS A 8 30.668 -0.584 26.922 1.00 8.64 C
ATOM 67 CB LYS A 8 31.030 -0.210 29.371 1.00 8.64 C
ATOM 68 O LYS A 8 31.368 -0.008 26.086 1.00 8.64 O
ATOM 69 CG LYS A 8 32.396 0.462 29.387 1.00 8.64 C
ATOM 70 CD LYS A 8 33.170 0.123 30.655 1.00 8.64 C
ATOM 71 CE LYS A 8 34.584 0.686 30.615 1.00 8.64 C
ATOM 72 NZ LYS A 8 35.350 0.348 31.852 1.00 8.64 N
ATOM 73 N ASN A 9 30.138 -1.772 26.738 1.00 8.64 N
ATOM 74 CA ASN A 9 30.622 -2.602 25.640 1.00 8.64 C
ATOM 75 C ASN A 9 29.908 -2.274 24.332 1.00 8.64 C
ATOM 76 CB ASN A 9 30.461 -4.086 25.976 1.00 8.64 C
ATOM 77 O ASN A 9 30.396 -2.610 23.252 1.00 8.64 O
ATOM 78 CG ASN A 9 31.429 -4.551 27.046 1.00 8.64 C
ATOM 79 ND2 ASN A 9 31.123 -5.682 27.670 1.00 8.64 N
ATOM 80 OD1 ASN A 9 32.442 -3.898 27.310 1.00 8.64 O
ATOM 81 N ASN A 10 28.860 -1.389 24.447 1.00 8.64 N
ATOM 82 CA ASN A 10 28.104 -1.128 23.227 1.00 8.64 C
ATOM 83 C ASN A 10 28.029 0.366 22.923 1.00 8.64 C
ATOM 84 CB ASN A 10 26.697 -1.720 23.330 1.00 8.64 C
ATOM 85 O ASN A 10 27.356 0.778 21.977 1.00 8.64 O
ATOM 86 CG ASN A 10 26.693 -3.234 23.250 1.00 8.64 C
ATOM 87 ND2 ASN A 10 26.544 -3.888 24.396 1.00 8.64 N
ATOM 88 OD1 ASN A 10 26.823 -3.811 22.167 1.00 8.64 O
ATOM 89 N SER A 11 28.833 1.149 23.636 1.00 8.64 N
ATOM 90 CA SER A 11 28.835 2.602 23.500 1.00 8.64 C
ATOM 91 C SER A 11 29.617 3.040 22.266 1.00 8.64 C
ATOM 92 CB SER A 11 29.427 3.257 24.748 1.00 8.64 C
ATOM 93 O SER A 11 29.395 4.132 21.740 1.00 8.64 O
ATOM 94 OG SER A 11 30.701 2.712 25.046 1.00 8.64 O
ATOM 95 N ASP A 12 30.212 2.067 21.630 1.00 8.64 N
ATOM 96 CA ASP A 12 30.855 2.541 20.408 1.00 8.64 C
ATOM 97 C ASP A 12 29.975 2.284 19.188 1.00 8.64 C
ATOM 98 CB ASP A 12 32.218 1.871 20.224 1.00 8.64 C
ATOM 99 O ASP A 12 30.218 2.836 18.113 1.00 8.64 O
ATOM 100 CG ASP A 12 33.270 2.391 21.189 1.00 8.64 C
ATOM 101 OD1 ASP A 12 34.250 1.668 21.471 1.00 8.64 O
ATOM 102 OD2 ASP A 12 33.116 3.533 21.673 1.00 8.64 O
ATOM 103 N SER A 13 28.711 1.753 19.485 1.00 8.64 N
ATOM 104 CA SER A 13 27.850 1.458 18.344 1.00 8.64 C
ATOM 105 C SER A 13 26.738 2.492 18.209 1.00 8.64 C
ATOM 106 CB SER A 13 27.245 0.060 18.477 1.00 8.64 C
ATOM 107 O SER A 13 26.268 3.040 19.208 1.00 8.64 O
ATOM 108 OG SER A 13 26.522 -0.062 19.690 1.00 8.64 O
ATOM 109 N ASN A 14 26.876 3.556 17.578 1.00 8.64 N
ATOM 110 CA ASN A 14 25.876 4.507 17.103 1.00 8.64 C
ATOM 111 C ASN A 14 24.502 3.857 16.973 1.00 8.64 C
ATOM 112 CB ASN A 14 26.306 5.114 15.766 1.00 8.64 C
ATOM 113 O ASN A 14 23.638 4.361 16.252 1.00 8.64 O
ATOM 114 CG ASN A 14 27.367 6.185 15.925 1.00 8.64 C
ATOM 115 ND2 ASN A 14 28.105 6.452 14.854 1.00 8.64 N
ATOM 116 OD1 ASN A 14 27.523 6.767 17.002 1.00 8.64 O
ATOM 117 N ILE A 15 24.147 2.876 17.739 1.00 8.64 N
ATOM 118 CA ILE A 15 22.782 2.392 17.562 1.00 8.64 C
ATOM 119 C ILE A 15 21.867 3.040 18.600 1.00 8.64 C
ATOM 120 CB ILE A 15 22.709 0.853 17.670 1.00 8.64 C
ATOM 121 O ILE A 15 22.173 3.037 19.794 1.00 8.64 O
ATOM 122 CG1 ILE A 15 23.583 0.200 16.594 1.00 8.64 C
ATOM 123 CG2 ILE A 15 21.259 0.372 17.564 1.00 8.64 C
ATOM 124 CD1 ILE A 15 23.694 -1.313 16.720 1.00 8.64 C
ATOM 125 N LEU A 16 21.054 3.988 18.304 1.00 8.64 N
ATOM 126 CA LEU A 16 19.978 4.667 19.017 1.00 8.64 C
ATOM 127 C LEU A 16 18.932 3.668 19.501 1.00 8.64 C
ATOM 128 CB LEU A 16 19.320 5.718 18.120 1.00 8.64 C
ATOM 129 O LEU A 16 18.483 2.813 18.734 1.00 8.64 O
ATOM 130 CG LEU A 16 20.096 7.021 17.921 1.00 8.64 C
ATOM 131 CD1 LEU A 16 19.696 7.681 16.605 1.00 8.64 C
ATOM 132 CD2 LEU A 16 19.860 7.968 19.093 1.00 8.64 C
ATOM 133 N ALA A 17 18.869 3.238 20.703 1.00 8.64 N
ATOM 134 CA ALA A 17 17.774 2.555 21.387 1.00 8.64 C
ATOM 135 C ALA A 17 16.496 3.388 21.343 1.00 8.64 C
ATOM 136 CB ALA A 17 18.158 2.251 22.833 1.00 8.64 C
ATOM 137 O ALA A 17 16.550 4.620 21.358 1.00 8.64 O
ATOM 138 N PRO A 18 15.357 2.800 20.785 1.00 8.64 N
ATOM 139 CA PRO A 18 14.061 3.472 20.894 1.00 8.64 C
ATOM 140 C PRO A 18 13.755 3.936 22.317 1.00 8.64 C
ATOM 141 CB PRO A 18 13.067 2.397 20.446 1.00 8.64 C
ATOM 142 O PRO A 18 14.149 3.277 23.283 1.00 8.64 O
ATOM 143 CG PRO A 18 13.852 1.125 20.452 1.00 8.64 C
ATOM 144 CD PRO A 18 15.296 1.456 20.699 1.00 8.64 C
ATOM 145 N LYS A 19 13.655 5.179 22.533 1.00 8.64 N
ATOM 146 CA LYS A 19 13.091 5.770 23.743 1.00 8.64 C
ATOM 147 C LYS A 19 11.590 5.512 23.832 1.00 8.64 C
ATOM 148 CB LYS A 19 13.369 7.273 23.786 1.00 8.64 C
ATOM 149 O LYS A 19 10.851 5.783 22.884 1.00 8.64 O
ATOM 150 CG LYS A 19 14.728 7.635 24.367 1.00 8.64 C
ATOM 151 CD LYS A 19 14.887 9.143 24.519 1.00 8.64 C
ATOM 152 CE LYS A 19 16.267 9.509 25.048 1.00 8.64 C
ATOM 153 NZ LYS A 19 16.425 10.986 25.206 1.00 8.64 N
ATOM 154 N VAL A 20 11.044 4.381 24.383 1.00 8.64 N
ATOM 155 CA VAL A 20 9.629 4.231 24.706 1.00 8.64 C
ATOM 156 C VAL A 20 9.274 5.116 25.898 1.00 8.64 C
ATOM 157 CB VAL A 20 9.268 2.759 25.009 1.00 8.64 C
ATOM 158 O VAL A 20 9.977 5.115 26.911 1.00 8.64 O
ATOM 159 CG1 VAL A 20 7.753 2.575 25.067 1.00 8.64 C
ATOM 160 CG2 VAL A 20 9.882 1.833 23.960 1.00 8.64 C
ATOM 161 N SER A 21 8.650 6.317 25.693 1.00 8.64 N
ATOM 162 CA SER A 21 8.096 7.229 26.687 1.00 8.64 C
ATOM 163 C SER A 21 7.175 6.497 27.657 1.00 8.64 C
ATOM 164 CB SER A 21 7.332 8.365 26.005 1.00 8.64 C
ATOM 165 O SER A 21 6.372 5.657 27.245 1.00 8.64 O
ATOM 166 OG SER A 21 5.963 8.343 26.373 1.00 8.64 O
ATOM 167 N GLN A 22 7.597 6.311 28.856 1.00 8.64 N
ATOM 168 CA GLN A 22 6.871 5.820 30.022 1.00 8.64 C
ATOM 169 C GLN A 22 5.495 6.472 30.128 1.00 8.64 C
ATOM 170 CB GLN A 22 7.672 6.073 31.300 1.00 8.64 C
ATOM 171 O GLN A 22 4.544 5.852 30.609 1.00 8.64 O
ATOM 172 CG GLN A 22 8.650 4.958 31.644 1.00 8.64 C
ATOM 173 CD GLN A 22 9.489 5.270 32.869 1.00 8.64 C
ATOM 174 NE2 GLN A 22 10.341 4.329 33.260 1.00 8.64 N
ATOM 175 OE1 GLN A 22 9.372 6.349 33.460 1.00 8.64 O
ATOM 176 N SER A 23 5.264 7.531 29.349 1.00 8.64 N
ATOM 177 CA SER A 23 4.000 8.243 29.506 1.00 8.64 C
ATOM 178 C SER A 23 2.897 7.603 28.670 1.00 8.64 C
ATOM 179 CB SER A 23 4.160 9.713 29.115 1.00 8.64 C
ATOM 180 O SER A 23 1.719 7.671 29.029 1.00 8.64 O
ATOM 181 OG SER A 23 4.522 9.834 27.751 1.00 8.64 O
ATOM 182 N VAL A 24 3.264 6.700 27.791 1.00 8.64 N
ATOM 183 CA VAL A 24 2.305 6.038 26.913 1.00 8.64 C
ATOM 184 C VAL A 24 1.784 4.767 27.581 1.00 8.64 C
ATOM 185 CB VAL A 24 2.931 5.700 25.541 1.00 8.64 C
ATOM 186 O VAL A 24 0.599 4.443 27.474 1.00 8.64 O
ATOM 187 CG1 VAL A 24 1.954 4.895 24.686 1.00 8.64 C
ATOM 188 CG2 VAL A 24 3.350 6.979 24.818 1.00 8.64 C
ATOM 189 N ILE A 25 2.491 4.247 28.597 1.00 8.64 N
ATOM 190 CA ILE A 25 2.093 2.989 29.220 1.00 8.64 C
ATOM 191 C ILE A 25 1.071 3.261 30.322 1.00 8.64 C
ATOM 192 CB ILE A 25 3.311 2.231 29.793 1.00 8.64 C
ATOM 193 O ILE A 25 0.106 2.509 30.482 1.00 8.64 O
ATOM 194 CG1 ILE A 25 4.253 1.802 28.662 1.00 8.64 C
ATOM 195 CG2 ILE A 25 2.856 1.021 30.615 1.00 8.64 C
ATOM 196 CD1 ILE A 25 5.548 1.162 29.144 1.00 8.64 C
ATOM 197 N LYS A 26 0.966 4.583 30.669 1.00 8.64 N
ATOM 198 CA LYS A 26 0.057 4.828 31.785 1.00 8.64 C
ATOM 199 C LYS A 26 -1.334 5.210 31.288 1.00 8.64 C
ATOM 200 CB LYS A 26 0.608 5.928 32.694 1.00 8.64 C
ATOM 201 O LYS A 26 -2.335 4.927 31.951 1.00 8.64 O
ATOM 202 CG LYS A 26 1.656 5.444 33.686 1.00 8.64 C
ATOM 203 CD LYS A 26 2.100 6.562 34.621 1.00 8.64 C
ATOM 204 CE LYS A 26 3.222 6.107 35.544 1.00 8.64 C
ATOM 205 NZ LYS A 26 3.671 7.205 36.452 1.00 8.64 N
ATOM 206 N SER A 27 -1.519 5.405 29.984 1.00 8.64 N
ATOM 207 CA SER A 27 -2.818 5.830 29.472 1.00 8.64 C
ATOM 208 C SER A 27 -3.593 4.654 28.886 1.00 8.64 C
ATOM 209 CB SER A 27 -2.647 6.918 28.412 1.00 8.64 C
ATOM 210 O SER A 27 -4.818 4.714 28.757 1.00 8.64 O
ATOM 211 OG SER A 27 -1.783 7.941 28.876 1.00 8.64 O
ATOM 212 N ILE A 28 -3.005 3.525 29.012 1.00 8.64 N
ATOM 213 CA ILE A 28 -3.699 2.421 28.358 1.00 8.64 C
ATOM 214 C ILE A 28 -4.341 1.519 29.410 1.00 8.64 C
ATOM 215 CB ILE A 28 -2.741 1.603 27.463 1.00 8.64 C
ATOM 216 O ILE A 28 -5.121 0.624 29.076 1.00 8.64 O
ATOM 217 CG1 ILE A 28 -2.140 2.495 26.370 1.00 8.64 C
ATOM 218 CG2 ILE A 28 -3.468 0.402 26.851 1.00 8.64 C
ATOM 219 CD1 ILE A 28 -1.059 1.814 25.541 1.00 8.64 C
ATOM 220 N LYS A 29 -4.577 2.107 30.648 1.00 8.64 N
ATOM 221 CA LYS A 29 -5.233 1.333 31.698 1.00 8.64 C
ATOM 222 C LYS A 29 -6.750 1.358 31.533 1.00 8.64 C
ATOM 223 CB LYS A 29 -4.847 1.867 33.078 1.00 8.64 C
ATOM 224 O LYS A 29 -7.358 2.430 31.493 1.00 8.64 O
ATOM 225 CG LYS A 29 -3.666 1.147 33.712 1.00 8.64 C
ATOM 226 CD LYS A 29 -3.402 1.645 35.127 1.00 8.64 C
ATOM 227 CE LYS A 29 -2.190 0.960 35.745 1.00 8.64 C
ATOM 228 NZ LYS A 29 -1.924 1.448 37.131 1.00 8.64 N
ATOM 229 N GLY A 30 -7.229 1.083 30.294 1.00 8.64 N
ATOM 230 CA GLY A 30 -8.601 0.618 30.176 1.00 8.64 C
ATOM 231 C GLY A 30 -8.899 -0.029 28.837 1.00 8.64 C
ATOM 232 O GLY A 30 -9.937 -0.674 28.670 1.00 8.64 O
ATOM 233 N ILE A 31 -7.830 -0.266 28.050 1.00 8.64 N
ATOM 234 CA ILE A 31 -8.106 -0.892 26.762 1.00 8.64 C
ATOM 235 C ILE A 31 -7.458 -2.274 26.711 1.00 8.64 C
ATOM 236 CB ILE A 31 -7.601 -0.021 25.590 1.00 8.64 C
ATOM 237 O ILE A 31 -6.281 -2.428 27.045 1.00 8.64 O
ATOM 238 CG1 ILE A 31 -8.334 1.326 25.572 1.00 8.64 C
ATOM 239 CG2 ILE A 31 -7.773 -0.756 24.258 1.00 8.64 C
ATOM 240 CD1 ILE A 31 -7.778 2.319 24.562 1.00 8.64 C
ATOM 241 N LYS A 32 -8.177 -3.230 27.032 1.00 8.64 N
ATOM 242 CA LYS A 32 -7.883 -4.648 26.851 1.00 8.64 C
ATOM 243 C LYS A 32 -7.261 -4.910 25.482 1.00 8.64 C
ATOM 244 CB LYS A 32 -9.152 -5.485 27.018 1.00 8.64 C
ATOM 245 O LYS A 32 -7.777 -4.449 24.461 1.00 8.64 O
ATOM 246 CG LYS A 32 -9.602 -5.645 28.463 1.00 8.64 C
ATOM 247 CD LYS A 32 -10.735 -6.656 28.587 1.00 8.64 C
ATOM 248 CE LYS A 32 -11.232 -6.767 30.022 1.00 8.64 C
ATOM 249 NZ LYS A 32 -12.323 -7.777 30.154 1.00 8.64 N
ATOM 250 N SER A 33 -5.945 -4.505 25.154 1.00 8.64 N
ATOM 251 CA SER A 33 -4.816 -4.797 24.277 1.00 8.64 C
ATOM 252 C SER A 33 -5.289 -5.219 22.890 1.00 8.64 C
ATOM 253 CB SER A 33 -3.937 -5.894 24.880 1.00 8.64 C
ATOM 254 O SER A 33 -6.134 -6.107 22.759 1.00 8.64 O
ATOM 255 OG SER A 33 -4.706 -7.046 25.181 1.00 8.64 O
ATOM 256 N LYS A 34 -5.506 -4.290 21.907 1.00 8.64 N
ATOM 257 CA LYS A 34 -5.176 -4.717 20.550 1.00 8.64 C
ATOM 258 C LYS A 34 -3.963 -3.963 20.015 1.00 8.64 C
ATOM 259 CB LYS A 34 -6.372 -4.514 19.618 1.00 8.64 C
ATOM 260 O LYS A 34 -3.833 -2.755 20.227 1.00 8.64 O
ATOM 261 CG LYS A 34 -7.490 -5.528 19.815 1.00 8.64 C
ATOM 262 CD LYS A 34 -8.616 -5.321 18.811 1.00 8.64 C
ATOM 263 CE LYS A 34 -9.773 -6.278 19.062 1.00 8.64 C
ATOM 264 NZ LYS A 34 -10.875 -6.087 18.072 1.00 8.64 N
ATOM 265 N HIS A 35 -2.824 -4.493 19.949 1.00 8.64 N
ATOM 266 CA HIS A 35 -1.491 -4.114 19.495 1.00 8.64 C
ATOM 267 C HIS A 35 -1.527 -3.581 18.066 1.00 8.64 C
ATOM 268 CB HIS A 35 -0.535 -5.304 19.588 1.00 8.64 C
ATOM 269 O HIS A 35 -2.122 -4.202 17.182 1.00 8.64 O
ATOM 270 CG HIS A 35 -0.328 -5.799 20.983 1.00 8.64 C
ATOM 271 CD2 HIS A 35 -0.455 -7.038 21.515 1.00 8.64 C
ATOM 272 ND1 HIS A 35 0.057 -4.973 22.017 1.00 8.64 N
ATOM 273 CE1 HIS A 35 0.158 -5.684 23.127 1.00 8.64 C
ATOM 274 NE2 HIS A 35 -0.147 -6.940 22.850 1.00 8.64 N
ATOM 275 N VAL A 36 -1.503 -2.286 17.829 1.00 8.64 N
ATOM 276 CA VAL A 36 -1.192 -1.701 16.529 1.00 8.64 C
ATOM 277 C VAL A 36 0.304 -1.410 16.437 1.00 8.64 C
ATOM 278 CB VAL A 36 -2.002 -0.410 16.279 1.00 8.64 C
ATOM 279 O VAL A 36 0.894 -0.861 17.371 1.00 8.64 O
ATOM 280 CG1 VAL A 36 -1.660 0.188 14.915 1.00 8.64 C
ATOM 281 CG2 VAL A 36 -3.500 -0.692 16.381 1.00 8.64 C
ATOM 282 N PHE A 37 1.020 -2.124 15.486 1.00 8.64 N
ATOM 283 CA PHE A 37 2.422 -1.855 15.187 1.00 8.64 C
ATOM 284 C PHE A 37 2.551 -0.928 13.985 1.00 8.64 C
ATOM 285 CB PHE A 37 3.177 -3.162 14.926 1.00 8.64 C
ATOM 286 O PHE A 37 1.807 -1.060 13.010 1.00 8.64 O
ATOM 287 CG PHE A 37 3.251 -4.071 16.124 1.00 8.64 C
ATOM 288 CD1 PHE A 37 2.301 -5.066 16.318 1.00 8.64 C
ATOM 289 CD2 PHE A 37 4.270 -3.928 17.057 1.00 8.64 C
ATOM 290 CE1 PHE A 37 2.367 -5.908 17.426 1.00 8.64 C
ATOM 291 CE2 PHE A 37 4.342 -4.766 18.166 1.00 8.64 C
ATOM 292 CZ PHE A 37 3.389 -5.755 18.349 1.00 8.64 C
ATOM 293 N GLU A 38 3.248 0.202 14.094 1.00 8.64 N
ATOM 294 CA GLU A 38 3.645 1.092 13.007 1.00 8.64 C
ATOM 295 C GLU A 38 5.086 0.830 12.578 1.00 8.64 C
ATOM 296 CB GLU A 38 3.477 2.556 13.421 1.00 8.64 C
ATOM 297 O GLU A 38 5.981 0.731 13.419 1.00 8.64 O
ATOM 298 CG GLU A 38 2.545 3.348 12.515 1.00 8.64 C
ATOM 299 CD GLU A 38 2.381 4.798 12.943 1.00 8.64 C
ATOM 300 OE1 GLU A 38 1.724 5.575 12.214 1.00 8.64 O
ATOM 301 OE2 GLU A 38 2.914 5.159 14.016 1.00 8.64 O
ATOM 302 N LEU A 39 5.280 0.263 11.288 1.00 8.64 N
ATOM 303 CA LEU A 39 6.615 0.024 10.751 1.00 8.64 C
ATOM 304 C LEU A 39 7.133 1.253 10.013 1.00 8.64 C
ATOM 305 CB LEU A 39 6.607 -1.185 9.811 1.00 8.64 C
ATOM 306 O LEU A 39 6.371 1.936 9.324 1.00 8.64 O
ATOM 307 CG LEU A 39 6.486 -2.558 10.474 1.00 8.64 C
ATOM 308 CD1 LEU A 39 5.969 -3.586 9.473 1.00 8.64 C
ATOM 309 CD2 LEU A 39 7.829 -2.994 11.050 1.00 8.64 C
ATOM 310 N PRO A 40 8.338 1.782 10.282 1.00 8.64 N
ATOM 311 CA PRO A 40 8.943 2.928 9.599 1.00 8.64 C
ATOM 312 C PRO A 40 9.200 2.662 8.117 1.00 8.64 C
ATOM 313 CB PRO A 40 10.259 3.133 10.353 1.00 8.64 C
ATOM 314 O PRO A 40 9.522 1.534 7.735 1.00 8.64 O
ATOM 315 CG PRO A 40 10.482 1.852 11.090 1.00 8.64 C
ATOM 316 CD PRO A 40 9.238 1.017 10.981 1.00 8.64 C
ATOM 317 N ILE A 41 8.660 3.312 7.012 1.00 8.64 N
ATOM 318 CA ILE A 41 8.626 3.183 5.560 1.00 8.64 C
ATOM 319 C ILE A 41 9.887 3.798 4.958 1.00 8.64 C
ATOM 320 CB ILE A 41 7.367 3.850 4.962 1.00 8.64 C
ATOM 321 O ILE A 41 10.222 4.950 5.244 1.00 8.64 O
ATOM 322 CG1 ILE A 41 6.099 3.238 5.570 1.00 8.64 C
ATOM 323 CG2 ILE A 41 7.360 3.722 3.436 1.00 8.64 C
ATOM 324 CD1 ILE A 41 4.813 3.939 5.155 1.00 8.64 C
ATOM 325 N ASN A 42 10.941 3.063 4.710 1.00 8.64 N
ATOM 326 CA ASN A 42 11.934 3.552 3.759 1.00 8.64 C
ATOM 327 C ASN A 42 11.614 3.106 2.335 1.00 8.64 C
ATOM 328 CB ASN A 42 13.336 3.085 4.159 1.00 8.64 C
ATOM 329 O ASN A 42 10.806 2.198 2.131 1.00 8.64 O
ATOM 330 CG ASN A 42 13.525 1.591 3.986 1.00 8.64 C
ATOM 331 ND2 ASN A 42 14.569 1.051 4.604 1.00 8.64 N
ATOM 332 OD1 ASN A 42 12.741 0.928 3.303 1.00 8.64 O
ATOM 333 N ASP A 43 11.701 4.001 1.461 1.00 8.64 N
ATOM 334 CA ASP A 43 11.331 4.253 0.072 1.00 8.64 C
ATOM 335 C ASP A 43 11.757 3.096 -0.829 1.00 8.64 C
ATOM 336 CB ASP A 43 11.956 5.561 -0.421 1.00 8.64 C
ATOM 337 O ASP A 43 11.082 2.788 -1.813 1.00 8.64 O
ATOM 338 CG ASP A 43 11.313 6.793 0.191 1.00 8.64 C
ATOM 339 OD1 ASP A 43 11.900 7.893 0.108 1.00 8.64 O
ATOM 340 OD2 ASP A 43 10.210 6.661 0.764 1.00 8.64 O
ATOM 341 N LYS A 44 12.353 2.046 -0.514 1.00 8.64 N
ATOM 342 CA LYS A 44 12.727 0.989 -1.449 1.00 8.64 C
ATOM 343 C LYS A 44 11.978 -0.305 -1.142 1.00 8.64 C
ATOM 344 CB LYS A 44 14.236 0.744 -1.407 1.00 8.64 C
ATOM 345 O LYS A 44 11.810 -1.154 -2.021 1.00 8.64 O
ATOM 346 CG LYS A 44 15.059 1.832 -2.080 1.00 8.64 C
ATOM 347 CD LYS A 44 16.537 1.468 -2.124 1.00 8.64 C
ATOM 348 CE LYS A 44 17.370 2.584 -2.741 1.00 8.64 C
ATOM 349 NZ LYS A 44 18.820 2.229 -2.793 1.00 8.64 N
ATOM 350 N THR A 45 11.103 -0.291 -0.142 1.00 8.64 N
ATOM 351 CA THR A 45 10.454 -1.552 0.197 1.00 8.64 C
ATOM 352 C THR A 45 8.939 -1.437 0.054 1.00 8.64 C
ATOM 353 CB THR A 45 10.805 -1.993 1.630 1.00 8.64 C
ATOM 354 O THR A 45 8.223 -2.436 0.149 1.00 8.64 O
ATOM 355 CG2 THR A 45 12.095 -2.806 1.656 1.00 8.64 C
ATOM 356 OG1 THR A 45 10.968 -0.832 2.454 1.00 8.64 O
ATOM 357 N LYS A 46 8.412 -0.546 -0.642 1.00 8.64 N
ATOM 358 CA LYS A 46 6.961 -0.392 -0.700 1.00 8.64 C
ATOM 359 C LYS A 46 6.386 -1.066 -1.942 1.00 8.64 C
ATOM 360 CB LYS A 46 6.578 1.089 -0.682 1.00 8.64 C
ATOM 361 O LYS A 46 6.699 -0.675 -3.068 1.00 8.64 O
ATOM 362 CG LYS A 46 6.727 1.750 0.680 1.00 8.64 C
ATOM 363 CD LYS A 46 6.243 3.195 0.656 1.00 8.64 C
ATOM 364 CE LYS A 46 6.459 3.880 1.998 1.00 8.64 C
ATOM 365 NZ LYS A 46 6.003 5.302 1.974 1.00 8.64 N
ATOM 366 N ARG A 47 6.500 -2.491 -2.290 1.00 8.64 N
ATOM 367 CA ARG A 47 5.304 -2.979 -2.968 1.00 8.64 C
ATOM 368 C ARG A 47 5.112 -4.474 -2.731 1.00 8.64 C
ATOM 369 CB ARG A 47 5.382 -2.692 -4.469 1.00 8.64 C
ATOM 370 O ARG A 47 5.990 -5.276 -3.055 1.00 8.64 O
ATOM 371 CG ARG A 47 4.430 -1.603 -4.938 1.00 8.64 C
ATOM 372 CD ARG A 47 4.526 -1.379 -6.440 1.00 8.64 C
ATOM 373 NE ARG A 47 4.838 0.011 -6.759 1.00 8.64 N
ATOM 374 NH1 ARG A 47 4.576 -0.237 -9.041 1.00 8.64 N
ATOM 375 NH2 ARG A 47 5.152 1.801 -8.164 1.00 8.64 N
ATOM 376 CZ ARG A 47 4.854 0.522 -7.987 1.00 8.64 C
ATOM 377 N TYR A 48 4.776 -5.036 -1.672 1.00 8.64 N
ATOM 378 CA TYR A 48 4.245 -6.394 -1.657 1.00 8.64 C
ATOM 379 C TYR A 48 2.731 -6.390 -1.828 1.00 8.64 C
ATOM 380 CB TYR A 48 4.621 -7.104 -0.353 1.00 8.64 C
ATOM 381 O TYR A 48 2.027 -5.622 -1.168 1.00 8.64 O
ATOM 382 CG TYR A 48 6.098 -7.385 -0.219 1.00 8.64 C
ATOM 383 CD1 TYR A 48 6.931 -6.518 0.484 1.00 8.64 C
ATOM 384 CD2 TYR A 48 6.663 -8.518 -0.795 1.00 8.64 C
ATOM 385 CE1 TYR A 48 8.293 -6.772 0.609 1.00 8.64 C
ATOM 386 CE2 TYR A 48 8.024 -8.782 -0.677 1.00 8.64 C
ATOM 387 OH TYR A 48 10.177 -8.161 0.146 1.00 8.64 O
ATOM 388 CZ TYR A 48 8.829 -7.905 0.026 1.00 8.64 C
ATOM 389 N ILE A 49 2.115 -6.489 -3.067 1.00 8.64 N
ATOM 390 CA ILE A 49 0.852 -6.880 -3.684 1.00 8.64 C
ATOM 391 C ILE A 49 0.101 -7.837 -2.761 1.00 8.64 C
ATOM 392 CB ILE A 49 1.076 -7.534 -5.066 1.00 8.64 C
ATOM 393 O ILE A 49 0.588 -8.929 -2.459 1.00 8.64 O
ATOM 394 CG1 ILE A 49 1.810 -6.567 -6.002 1.00 8.64 C
ATOM 395 CG2 ILE A 49 -0.256 -7.981 -5.674 1.00 8.64 C
ATOM 396 CD1 ILE A 49 2.101 -7.142 -7.381 1.00 8.64 C
ATOM 397 N LEU A 50 -0.593 -7.592 -1.660 1.00 8.64 N
ATOM 398 CA LEU A 50 -1.573 -8.173 -0.750 1.00 8.64 C
ATOM 399 C LEU A 50 -2.949 -8.245 -1.405 1.00 8.64 C
ATOM 400 CB LEU A 50 -1.653 -7.358 0.544 1.00 8.64 C
ATOM 401 O LEU A 50 -3.384 -7.289 -2.050 1.00 8.64 O
ATOM 402 CG LEU A 50 -0.484 -7.515 1.517 1.00 8.64 C
ATOM 403 CD1 LEU A 50 -0.441 -6.339 2.488 1.00 8.64 C
ATOM 404 CD2 LEU A 50 -0.591 -8.835 2.273 1.00 8.64 C
ATOM 405 N GLY A 51 -3.407 -9.384 -2.202 1.00 8.64 N
ATOM 406 CA GLY A 51 -4.655 -10.100 -1.989 1.00 8.64 C
ATOM 407 C GLY A 51 -5.574 -10.070 -3.195 1.00 8.64 C
ATOM 408 O GLY A 51 -6.476 -9.233 -3.274 1.00 8.64 O
ATOM 409 N ALA A 52 -5.228 -10.625 -4.456 1.00 8.64 N
ATOM 410 CA ALA A 52 -6.350 -10.631 -5.391 1.00 8.64 C
ATOM 411 C ALA A 52 -6.952 -12.027 -5.518 1.00 8.64 C
ATOM 412 CB ALA A 52 -5.905 -10.121 -6.760 1.00 8.64 C
ATOM 413 O ALA A 52 -6.245 -12.989 -5.829 1.00 8.64 O
ATOM 414 N THR A 53 -7.821 -12.550 -4.658 1.00 8.64 N
ATOM 415 CA THR A 53 -8.645 -13.723 -4.929 1.00 8.64 C
ATOM 416 C THR A 53 -9.877 -13.343 -5.745 1.00 8.64 C
ATOM 417 CB THR A 53 -9.083 -14.411 -3.622 1.00 8.64 C
ATOM 418 O THR A 53 -10.285 -12.180 -5.756 1.00 8.64 O
ATOM 419 CG2 THR A 53 -7.877 -14.908 -2.831 1.00 8.64 C
ATOM 420 OG1 THR A 53 -9.815 -13.477 -2.820 1.00 8.64 O
ATOM 421 N GLU A 54 -10.028 -13.989 -6.922 1.00 8.64 N
ATOM 422 CA GLU A 54 -11.170 -13.968 -7.831 1.00 8.64 C
ATOM 423 C GLU A 54 -12.473 -13.725 -7.074 1.00 8.64 C
ATOM 424 CB GLU A 54 -11.256 -15.279 -8.618 1.00 8.64 C
ATOM 425 O GLU A 54 -13.399 -13.109 -7.604 1.00 8.64 O
ATOM 426 CG GLU A 54 -10.288 -15.357 -9.789 1.00 8.64 C
ATOM 427 CD GLU A 54 -10.430 -16.635 -10.601 1.00 8.64 C
ATOM 428 OE1 GLU A 54 -9.704 -16.798 -11.608 1.00 8.64 O
ATOM 429 OE2 GLU A 54 -11.276 -17.478 -10.228 1.00 8.64 O
ATOM 430 N THR A 55 -12.360 -13.799 -5.890 1.00 8.64 N
ATOM 431 CA THR A 55 -13.448 -13.571 -4.946 1.00 8.64 C
ATOM 432 C THR A 55 -13.101 -12.439 -3.983 1.00 8.64 C
ATOM 433 CB THR A 55 -13.771 -14.847 -4.146 1.00 8.64 C
ATOM 434 O THR A 55 -11.941 -12.282 -3.594 1.00 8.64 O
ATOM 435 CG2 THR A 55 -14.391 -15.915 -5.041 1.00 8.64 C
ATOM 436 OG1 THR A 55 -12.563 -15.363 -3.573 1.00 8.64 O
ATOM 437 N LYS A 56 -13.303 -11.292 -4.478 1.00 8.64 N
ATOM 438 CA LYS A 56 -13.121 -9.990 -3.842 1.00 8.64 C
ATOM 439 C LYS A 56 -12.513 -10.138 -2.450 1.00 8.64 C
ATOM 440 CB LYS A 56 -14.454 -9.244 -3.755 1.00 8.64 C
ATOM 441 O LYS A 56 -13.231 -10.124 -1.449 1.00 8.64 O
ATOM 442 CG LYS A 56 -15.022 -8.833 -5.105 1.00 8.64 C
ATOM 443 CD LYS A 56 -16.241 -7.932 -4.948 1.00 8.64 C
ATOM 444 CE LYS A 56 -16.839 -7.558 -6.298 1.00 8.64 C
ATOM 445 NZ LYS A 56 -18.009 -6.643 -6.150 1.00 8.64 N
ATOM 446 N GLU A 57 -11.444 -10.923 -2.365 1.00 8.64 N
ATOM 447 CA GLU A 57 -10.922 -10.869 -1.003 1.00 8.64 C
ATOM 448 C GLU A 57 -9.945 -9.710 -0.832 1.00 8.64 C
ATOM 449 CB GLU A 57 -10.241 -12.190 -0.635 1.00 8.64 C
ATOM 450 O GLU A 57 -9.129 -9.443 -1.717 1.00 8.64 O
ATOM 451 CG GLU A 57 -11.101 -13.108 0.221 1.00 8.64 C
ATOM 452 CD GLU A 57 -10.378 -14.373 0.656 1.00 8.64 C
ATOM 453 OE1 GLU A 57 -10.943 -15.149 1.461 1.00 8.64 O
ATOM 454 OE2 GLU A 57 -9.238 -14.590 0.190 1.00 8.64 O
ATOM 455 N GLU A 58 -10.407 -8.718 -0.201 1.00 8.64 N
ATOM 456 CA GLU A 58 -9.599 -7.616 0.312 1.00 8.64 C
ATOM 457 C GLU A 58 -8.294 -8.124 0.918 1.00 8.64 C
ATOM 458 CB GLU A 58 -10.384 -6.812 1.352 1.00 8.64 C
ATOM 459 O GLU A 58 -8.299 -9.054 1.728 1.00 8.64 O
ATOM 460 CG GLU A 58 -10.114 -5.315 1.303 1.00 8.64 C
ATOM 461 CD GLU A 58 -10.947 -4.523 2.298 1.00 8.64 C
ATOM 462 OE1 GLU A 58 -10.733 -3.296 2.428 1.00 8.64 O
ATOM 463 OE2 GLU A 58 -11.819 -5.134 2.955 1.00 8.64 O
ATOM 464 N VAL A 59 -7.183 -8.070 0.289 1.00 6.72 N
ATOM 465 CA VAL A 59 -5.863 -8.557 0.675 1.00 6.72 C
ATOM 466 C VAL A 59 -5.151 -7.505 1.523 1.00 6.72 C
ATOM 467 CB VAL A 59 -5.006 -8.915 -0.560 1.00 6.72 C
ATOM 468 O VAL A 59 -4.402 -7.842 2.442 1.00 6.72 O
ATOM 469 CG1 VAL A 59 -3.820 -9.790 -0.159 1.00 6.72 C
ATOM 470 CG2 VAL A 59 -5.860 -9.616 -1.615 1.00 6.72 C
ATOM 471 N LEU A 60 -5.923 -6.877 2.559 1.00 6.72 N
ATOM 472 CA LEU A 60 -5.509 -6.065 3.699 1.00 6.72 C
ATOM 473 C LEU A 60 -5.287 -4.615 3.281 1.00 6.72 C
ATOM 474 CB LEU A 60 -4.231 -6.631 4.324 1.00 6.72 C
ATOM 475 O LEU A 60 -4.724 -4.351 2.216 1.00 6.72 O
ATOM 476 CG LEU A 60 -4.398 -7.870 5.205 1.00 6.72 C
ATOM 477 CD1 LEU A 60 -3.064 -8.591 5.363 1.00 6.72 C
ATOM 478 CD2 LEU A 60 -4.969 -7.486 6.565 1.00 6.72 C
ATOM 479 N PRO A 61 -6.061 -3.706 3.745 1.00 6.72 N
ATOM 480 CA PRO A 61 -5.827 -2.294 3.434 1.00 6.72 C
ATOM 481 C PRO A 61 -4.391 -1.859 3.717 1.00 6.72 C
ATOM 482 CB PRO A 61 -6.810 -1.563 4.353 1.00 6.72 C
ATOM 483 O PRO A 61 -3.782 -2.317 4.687 1.00 6.72 O
ATOM 484 CG PRO A 61 -7.183 -2.571 5.392 1.00 6.72 C
ATOM 485 CD PRO A 61 -6.789 -3.933 4.898 1.00 6.72 C
ATOM 486 N ASN A 62 -3.671 -1.566 2.620 1.00 6.72 N
ATOM 487 CA ASN A 62 -2.420 -0.834 2.785 1.00 6.72 C
ATOM 488 C ASN A 62 -2.630 0.672 2.655 1.00 6.72 C
ATOM 489 CB ASN A 62 -1.379 -1.315 1.772 1.00 6.72 C
ATOM 490 O ASN A 62 -3.578 1.117 2.004 1.00 6.72 O
ATOM 491 CG ASN A 62 -0.729 -2.622 2.178 1.00 6.72 C
ATOM 492 ND2 ASN A 62 -0.250 -3.376 1.195 1.00 6.72 N
ATOM 493 OD1 ASN A 62 -0.659 -2.953 3.364 1.00 6.72 O
ATOM 494 N TYR A 63 -2.223 1.347 3.620 1.00 6.72 N
ATOM 495 CA TYR A 63 -2.253 2.806 3.627 1.00 6.72 C
ATOM 496 C TYR A 63 -0.969 3.381 3.043 1.00 6.72 C
ATOM 497 CB TYR A 63 -2.461 3.332 5.050 1.00 6.72 C
ATOM 498 O TYR A 63 0.099 2.774 3.157 1.00 6.72 O
ATOM 499 CG TYR A 63 -3.732 2.841 5.700 1.00 6.72 C
ATOM 500 CD1 TYR A 63 -3.747 1.663 6.442 1.00 6.72 C
ATOM 501 CD2 TYR A 63 -4.920 3.553 5.571 1.00 6.72 C
ATOM 502 CE1 TYR A 63 -4.917 1.205 7.041 1.00 6.72 C
ATOM 503 CE2 TYR A 63 -6.095 3.105 6.166 1.00 6.72 C
ATOM 504 OH TYR A 63 -7.244 1.484 7.488 1.00 6.72 O
ATOM 505 CZ TYR A 63 -6.083 1.932 6.898 1.00 6.72 C
ATOM 506 N VAL A 64 -1.142 4.342 2.173 1.00 4.66 N
ATOM 507 CA VAL A 64 -0.000 5.090 1.658 1.00 4.66 C
ATOM 508 C VAL A 64 -0.129 6.561 2.046 1.00 4.66 C
ATOM 509 CB VAL A 64 0.125 4.951 0.125 1.00 4.66 C
ATOM 510 O VAL A 64 -1.219 7.133 1.982 1.00 4.66 O
ATOM 511 CG1 VAL A 64 -1.005 5.701 -0.579 1.00 4.66 C
ATOM 512 CG2 VAL A 64 1.485 5.462 -0.348 1.00 4.66 C
ATOM 513 N LYS A 65 0.916 7.003 2.673 1.00 6.72 N
ATOM 514 CA LYS A 65 0.982 8.432 2.966 1.00 6.72 C
ATOM 515 C LYS A 65 1.692 9.190 1.848 1.00 6.72 C
ATOM 516 CB LYS A 65 1.693 8.674 4.298 1.00 6.72 C
ATOM 517 O LYS A 65 2.804 8.830 1.455 1.00 6.72 O
ATOM 518 CG LYS A 65 1.604 10.110 4.795 1.00 6.72 C
ATOM 519 CD LYS A 65 2.207 10.258 6.186 1.00 6.72 C
ATOM 520 CE LYS A 65 2.153 11.701 6.669 1.00 6.72 C
ATOM 521 NZ LYS A 65 2.726 11.848 8.040 1.00 6.72 N
ATOM 522 N VAL A 66 1.057 10.179 1.205 1.00 6.72 N
ATOM 523 CA VAL A 66 1.588 11.120 0.224 1.00 6.72 C
ATOM 524 C VAL A 66 1.485 12.544 0.766 1.00 6.72 C
ATOM 525 CB VAL A 66 0.847 11.009 -1.127 1.00 6.72 C
ATOM 526 O VAL A 66 0.389 13.105 0.851 1.00 6.72 O
ATOM 527 CG1 VAL A 66 1.477 11.935 -2.166 1.00 6.72 C
ATOM 528 CG2 VAL A 66 0.854 9.564 -1.622 1.00 6.72 C
ATOM 529 N GLY A 67 2.645 13.103 1.210 1.00 6.72 N
ATOM 530 CA GLY A 67 2.556 14.375 1.909 1.00 6.72 C
ATOM 531 C GLY A 67 1.847 14.273 3.247 1.00 6.72 C
ATOM 532 O GLY A 67 2.248 13.488 4.109 1.00 6.72 O
ATOM 533 N SER A 68 0.772 15.228 3.461 1.00 6.72 N
ATOM 534 CA SER A 68 -0.022 15.225 4.685 1.00 6.72 C
ATOM 535 C SER A 68 -1.250 14.332 4.545 1.00 6.72 C
ATOM 536 CB SER A 68 -0.453 16.647 5.048 1.00 6.72 C
ATOM 537 O SER A 68 -2.061 14.234 5.469 1.00 6.72 O
ATOM 538 OG SER A 68 -1.210 17.226 3.999 1.00 6.72 O
ATOM 539 N ASP A 69 -1.295 13.620 3.451 1.00 6.72 N
ATOM 540 CA ASP A 69 -2.507 12.844 3.203 1.00 6.72 C
ATOM 541 C ASP A 69 -2.237 11.347 3.332 1.00 6.72 C
ATOM 542 CB ASP A 69 -3.071 13.160 1.816 1.00 6.72 C
ATOM 543 O ASP A 69 -1.146 10.877 3.002 1.00 6.72 O
ATOM 544 CG ASP A 69 -3.522 14.603 1.673 1.00 6.72 C
ATOM 545 OD1 ASP A 69 -3.312 15.204 0.598 1.00 6.72 O
ATOM 546 OD2 ASP A 69 -4.090 15.144 2.646 1.00 6.72 O
ATOM 547 N LEU A 70 -3.211 10.550 3.934 1.00 4.66 N
ATOM 548 CA LEU A 70 -3.196 9.096 4.057 1.00 4.66 C
ATOM 549 C LEU A 70 -4.202 8.459 3.105 1.00 4.66 C
ATOM 550 CB LEU A 70 -3.502 8.677 5.498 1.00 4.66 C
ATOM 551 O LEU A 70 -5.357 8.886 3.039 1.00 4.66 O
ATOM 552 CG LEU A 70 -3.258 7.207 5.842 1.00 4.66 C
ATOM 553 CD1 LEU A 70 -1.767 6.890 5.788 1.00 4.66 C
ATOM 554 CD2 LEU A 70 -3.830 6.877 7.216 1.00 4.66 C
ATOM 555 N TYR A 71 -3.655 7.568 2.260 1.00 4.66 N
ATOM 556 CA TYR A 71 -4.497 6.862 1.300 1.00 4.66 C
ATOM 557 C TYR A 71 -4.630 5.390 1.671 1.00 4.66 C
ATOM 558 CB TYR A 71 -3.926 6.994 -0.115 1.00 4.66 C
ATOM 559 O TYR A 71 -3.674 4.774 2.148 1.00 4.66 O
ATOM 560 CG TYR A 71 -3.900 8.412 -0.629 1.00 4.66 C
ATOM 561 CD1 TYR A 71 -2.852 9.272 -0.307 1.00 4.66 C
ATOM 562 CD2 TYR A 71 -4.923 8.897 -1.437 1.00 4.66 C
ATOM 563 CE1 TYR A 71 -2.824 10.581 -0.777 1.00 4.66 C
ATOM 564 CE2 TYR A 71 -4.906 10.204 -1.913 1.00 4.66 C
ATOM 565 OH TYR A 71 -3.832 12.332 -2.046 1.00 4.66 O
ATOM 566 CZ TYR A 71 -3.854 11.037 -1.578 1.00 4.66 C
ATOM 567 N ARG A 72 -5.791 4.900 1.584 1.00 4.66 N
ATOM 568 CA ARG A 72 -6.044 3.465 1.655 1.00 4.66 C
ATOM 569 C ARG A 72 -5.981 2.829 0.270 1.00 4.66 C
ATOM 570 CB ARG A 72 -7.406 3.190 2.296 1.00 4.66 C
ATOM 571 O ARG A 72 -6.604 3.321 -0.674 1.00 4.66 O
ATOM 572 CG ARG A 72 -7.679 1.717 2.555 1.00 4.66 C
ATOM 573 CD ARG A 72 -9.040 1.500 3.201 1.00 4.66 C
ATOM 574 NE ARG A 72 -9.274 0.091 3.505 1.00 4.66 N
ATOM 575 NH1 ARG A 72 -11.472 0.383 4.153 1.00 4.66 N
ATOM 576 NH2 ARG A 72 -10.528 -1.705 4.194 1.00 4.66 N
ATOM 577 CZ ARG A 72 -10.424 -0.407 3.950 1.00 4.66 C
ATOM 578 N LEU A 73 -5.092 1.875 0.180 1.00 4.66 N
ATOM 579 CA LEU A 73 -4.937 1.157 -1.080 1.00 4.66 C
ATOM 580 C LEU A 73 -5.727 -0.147 -1.064 1.00 4.66 C
ATOM 581 CB LEU A 73 -3.458 0.868 -1.354 1.00 4.66 C
ATOM 582 O LEU A 73 -5.700 -0.882 -0.074 1.00 4.66 O
ATOM 583 CG LEU A 73 -2.548 2.087 -1.518 1.00 4.66 C
ATOM 584 CD1 LEU A 73 -1.084 1.663 -1.481 1.00 4.66 C
ATOM 585 CD2 LEU A 73 -2.866 2.820 -2.817 1.00 4.66 C
ATOM 586 N LYS A 74 -6.458 -0.297 -2.040 1.00 4.66 N
ATOM 587 CA LYS A 74 -7.147 -1.567 -2.251 1.00 4.66 C
ATOM 588 C LYS A 74 -6.751 -2.192 -3.586 1.00 4.66 C
ATOM 589 CB LYS A 74 -8.662 -1.371 -2.193 1.00 4.66 C
ATOM 590 O LYS A 74 -6.697 -1.504 -4.608 1.00 4.66 O
ATOM 591 CG LYS A 74 -9.189 -1.022 -0.809 1.00 4.66 C
ATOM 592 CD LYS A 74 -10.710 -0.932 -0.796 1.00 4.66 C
ATOM 593 CE LYS A 74 -11.234 -0.515 0.572 1.00 4.66 C
ATOM 594 NZ LYS A 74 -12.725 -0.424 0.589 1.00 4.66 N
ATOM 595 N ALA A 75 -6.218 -3.399 -3.444 1.00 4.66 N
ATOM 596 CA ALA A 75 -5.851 -4.111 -4.666 1.00 4.66 C
ATOM 597 C ALA A 75 -6.823 -5.253 -4.948 1.00 4.66 C
ATOM 598 CB ALA A 75 -4.424 -4.644 -4.562 1.00 4.66 C
ATOM 599 O ALA A 75 -7.332 -5.887 -4.021 1.00 4.66 O
ATOM 600 N TYR A 76 -7.207 -5.295 -6.175 1.00 6.72 N
ATOM 601 CA TYR A 76 -8.028 -6.438 -6.558 1.00 6.72 C
ATOM 602 C TYR A 76 -7.576 -7.011 -7.896 1.00 6.72 C
ATOM 603 CB TYR A 76 -9.505 -6.039 -6.633 1.00 6.72 C
ATOM 604 O TYR A 76 -6.891 -6.335 -8.668 1.00 6.72 O
ATOM 605 CG TYR A 76 -9.757 -4.799 -7.457 1.00 6.72 C
ATOM 606 CD1 TYR A 76 -10.045 -4.889 -8.817 1.00 6.72 C
ATOM 607 CD2 TYR A 76 -9.707 -3.536 -6.878 1.00 6.72 C
ATOM 608 CE1 TYR A 76 -10.276 -3.750 -9.580 1.00 6.72 C
ATOM 609 CE2 TYR A 76 -9.937 -2.389 -7.631 1.00 6.72 C
ATOM 610 OH TYR A 76 -10.448 -1.375 -9.730 1.00 6.72 O
ATOM 611 CZ TYR A 76 -10.220 -2.506 -8.979 1.00 6.72 C
ATOM 612 N ARG A 77 -7.735 -8.365 -8.035 1.00 6.72 N
ATOM 613 CA ARG A 77 -7.400 -9.083 -9.261 1.00 6.72 C
ATOM 614 C ARG A 77 -8.658 -9.466 -10.033 1.00 6.72 C
ATOM 615 CB ARG A 77 -6.578 -10.335 -8.944 1.00 6.72 C
ATOM 616 O ARG A 77 -9.624 -9.964 -9.449 1.00 6.72 O
ATOM 617 CG ARG A 77 -6.025 -11.036 -10.174 1.00 6.72 C
ATOM 618 CD ARG A 77 -5.161 -12.233 -9.800 1.00 6.72 C
ATOM 619 NE ARG A 77 -4.366 -12.698 -10.933 1.00 6.72 N
ATOM 620 NH1 ARG A 77 -3.944 -14.788 -10.043 1.00 6.72 N
ATOM 621 NH2 ARG A 77 -3.103 -14.221 -12.098 1.00 6.72 N
ATOM 622 CZ ARG A 77 -3.806 -13.901 -11.022 1.00 6.72 C
ATOM 623 N GLU A 78 -8.703 -8.968 -11.357 1.00 6.72 N
ATOM 624 CA GLU A 78 -9.710 -9.433 -12.306 1.00 6.72 C
ATOM 625 C GLU A 78 -9.072 -10.231 -13.440 1.00 6.72 C
ATOM 626 CB GLU A 78 -10.500 -8.252 -12.875 1.00 6.72 C
ATOM 627 O GLU A 78 -7.847 -10.344 -13.513 1.00 6.72 O
ATOM 628 CG GLU A 78 -11.352 -7.528 -11.842 1.00 6.72 C
ATOM 629 CD GLU A 78 -12.234 -6.446 -12.444 1.00 6.72 C
ATOM 630 OE1 GLU A 78 -12.957 -5.760 -11.686 1.00 6.72 O
ATOM 631 OE2 GLU A 78 -12.203 -6.283 -13.684 1.00 6.72 O
ATOM 632 N LYS A 79 -9.991 -10.926 -14.239 1.00 6.72 N
ATOM 633 CA LYS A 79 -9.539 -11.713 -15.383 1.00 6.72 C
ATOM 634 C LYS A 79 -8.611 -10.898 -16.279 1.00 6.72 C
ATOM 635 CB LYS A 79 -10.735 -12.221 -16.191 1.00 6.72 C
ATOM 636 O LYS A 79 -7.610 -11.415 -16.778 1.00 6.72 O
ATOM 637 CG LYS A 79 -10.419 -13.415 -17.079 1.00 6.72 C
ATOM 638 CD LYS A 79 -11.665 -13.928 -17.790 1.00 6.72 C
ATOM 639 CE LYS A 79 -11.329 -15.033 -18.782 1.00 6.72 C
ATOM 640 NZ LYS A 79 -12.556 -15.601 -19.415 1.00 6.72 N
ATOM 641 N SER A 80 -8.775 -9.596 -16.232 1.00 6.72 N
ATOM 642 CA SER A 80 -8.111 -8.740 -17.209 1.00 6.72 C
ATOM 643 C SER A 80 -6.887 -8.057 -16.606 1.00 6.72 C
ATOM 644 CB SER A 80 -9.080 -7.685 -17.745 1.00 6.72 C
ATOM 645 O SER A 80 -6.072 -7.482 -17.329 1.00 6.72 O
ATOM 646 OG SER A 80 -9.634 -6.926 -16.684 1.00 6.72 O
ATOM 647 N GLY A 81 -6.705 -8.234 -15.324 1.00 6.72 N
ATOM 648 CA GLY A 81 -5.576 -7.527 -14.740 1.00 6.72 C
ATOM 649 C GLY A 81 -5.757 -7.232 -13.263 1.00 6.72 C
ATOM 650 O GLY A 81 -6.659 -7.775 -12.622 1.00 6.72 O
ATOM 651 N VAL A 82 -4.698 -6.651 -12.655 1.00 6.72 N
ATOM 652 CA VAL A 82 -4.661 -6.238 -11.256 1.00 6.72 C
ATOM 653 C VAL A 82 -4.972 -4.747 -11.149 1.00 6.72 C
ATOM 654 CB VAL A 82 -3.292 -6.545 -10.609 1.00 6.72 C
ATOM 655 O VAL A 82 -4.465 -3.943 -11.935 1.00 6.72 O
ATOM 656 CG1 VAL A 82 -3.263 -6.076 -9.156 1.00 6.72 C
ATOM 657 CG2 VAL A 82 -2.983 -8.039 -10.698 1.00 6.72 C
ATOM 658 N TYR A 83 -5.928 -4.428 -10.292 1.00 6.72 N
ATOM 659 CA TYR A 83 -6.336 -3.045 -10.073 1.00 6.72 C
ATOM 660 C TYR A 83 -5.965 -2.583 -8.668 1.00 6.72 C
ATOM 661 CB TYR A 83 -7.843 -2.888 -10.293 1.00 6.72 C
ATOM 662 O TYR A 83 -5.976 -3.376 -7.724 1.00 6.72 O
ATOM 663 CG TYR A 83 -8.298 -3.276 -11.679 1.00 6.72 C
ATOM 664 CD1 TYR A 83 -8.526 -4.610 -12.011 1.00 6.72 C
ATOM 665 CD2 TYR A 83 -8.499 -2.311 -12.660 1.00 6.72 C
ATOM 666 CE1 TYR A 83 -8.942 -4.973 -13.287 1.00 6.72 C
ATOM 667 CE2 TYR A 83 -8.916 -2.662 -13.940 1.00 6.72 C
ATOM 668 OH TYR A 83 -9.548 -4.347 -15.509 1.00 6.72 O
ATOM 669 CZ TYR A 83 -9.135 -3.993 -14.243 1.00 6.72 C
ATOM 670 N VAL A 84 -5.503 -1.346 -8.569 1.00 4.66 N
ATOM 671 CA VAL A 84 -5.269 -0.727 -7.268 1.00 4.66 C
ATOM 672 C VAL A 84 -6.170 0.496 -7.109 1.00 4.66 C
ATOM 673 CB VAL A 84 -3.788 -0.325 -7.089 1.00 4.66 C
ATOM 674 O VAL A 84 -6.240 1.343 -8.002 1.00 4.66 O
ATOM 675 CG1 VAL A 84 -3.573 0.352 -5.737 1.00 4.66 C
ATOM 676 CG2 VAL A 84 -2.884 -1.549 -7.227 1.00 4.66 C
ATOM 677 N ARG A 85 -6.913 0.488 -6.095 1.00 6.72 N
ATOM 678 CA ARG A 85 -7.754 1.633 -5.763 1.00 6.72 C
ATOM 679 C ARG A 85 -7.206 2.383 -4.553 1.00 6.72 C
ATOM 680 CB ARG A 85 -9.192 1.183 -5.492 1.00 6.72 C
ATOM 681 O ARG A 85 -6.730 1.766 -3.597 1.00 6.72 O
ATOM 682 CG ARG A 85 -10.184 2.329 -5.379 1.00 6.72 C
ATOM 683 CD ARG A 85 -11.596 1.828 -5.108 1.00 6.72 C
ATOM 684 NE ARG A 85 -12.400 1.796 -6.326 1.00 6.72 N
ATOM 685 NH1 ARG A 85 -14.250 0.839 -5.327 1.00 6.72 N
ATOM 686 NH2 ARG A 85 -14.283 1.347 -7.562 1.00 6.72 N
ATOM 687 CZ ARG A 85 -13.643 1.327 -6.402 1.00 6.72 C
ATOM 688 N THR A 86 -7.071 3.732 -4.691 1.00 6.72 N
ATOM 689 CA THR A 86 -6.621 4.528 -3.555 1.00 6.72 C
ATOM 690 C THR A 86 -7.733 5.453 -3.068 1.00 6.72 C
ATOM 691 CB THR A 86 -5.376 5.361 -3.914 1.00 6.72 C
ATOM 692 O THR A 86 -8.527 5.952 -3.868 1.00 6.72 O
ATOM 693 CG2 THR A 86 -4.246 4.471 -4.420 1.00 6.72 C
ATOM 694 OG1 THR A 86 -5.719 6.306 -4.935 1.00 6.72 O
ATOM 695 N ASN A 87 -7.936 5.475 -1.707 1.00 6.72 N
ATOM 696 CA ASN A 87 -8.831 6.444 -1.084 1.00 6.72 C
ATOM 697 C ASN A 87 -8.087 7.347 -0.105 1.00 6.72 C
ATOM 698 CB ASN A 87 -9.985 5.730 -0.376 1.00 6.72 C
ATOM 699 O ASN A 87 -7.297 6.868 0.711 1.00 6.72 O
ATOM 700 CG ASN A 87 -10.918 5.027 -1.342 1.00 6.72 C
ATOM 701 ND2 ASN A 87 -11.709 4.093 -0.828 1.00 6.72 N
ATOM 702 OD1 ASN A 87 -10.927 5.321 -2.540 1.00 6.72 O
ATOM 703 N LYS A 88 -8.092 8.633 -0.265 1.00 6.72 N
ATOM 704 CA LYS A 88 -7.558 9.565 0.724 1.00 6.72 C
ATOM 705 C LYS A 88 -8.305 9.448 2.049 1.00 6.72 C
ATOM 706 CB LYS A 88 -7.634 11.001 0.204 1.00 6.72 C
ATOM 707 O LYS A 88 -9.536 9.505 2.081 1.00 6.72 O
ATOM 708 CG LYS A 88 -6.902 12.014 1.072 1.00 6.72 C
ATOM 709 CD LYS A 88 -6.972 13.415 0.478 1.00 6.72 C
ATOM 710 CE LYS A 88 -6.293 14.439 1.377 1.00 6.72 C
ATOM 711 NZ LYS A 88 -6.372 15.816 0.806 1.00 6.72 N
ATOM 712 N LEU A 89 -7.493 9.040 3.089 1.00 6.72 N
ATOM 713 CA LEU A 89 -8.056 8.925 4.430 1.00 6.72 C
ATOM 714 C LEU A 89 -8.211 10.298 5.074 1.00 6.72 C
ATOM 715 CB LEU A 89 -7.174 8.033 5.307 1.00 6.72 C
ATOM 716 O LEU A 89 -7.367 11.177 4.884 1.00 6.72 O
ATOM 717 CG LEU A 89 -7.197 6.537 4.993 1.00 6.72 C
ATOM 718 CD1 LEU A 89 -6.028 5.834 5.676 1.00 6.72 C
ATOM 719 CD2 LEU A 89 -8.523 5.920 5.422 1.00 6.72 C
ATOM 720 N GLY A 90 -9.340 10.708 5.578 1.00 6.72 N
ATOM 721 CA GLY A 90 -9.715 11.894 6.333 1.00 6.72 C
ATOM 722 C GLY A 90 -10.588 12.851 5.544 1.00 6.72 C
ATOM 723 O GLY A 90 -11.001 13.892 6.061 1.00 6.72 O
ATOM 724 N PHE A 91 -10.821 12.471 4.312 1.00 8.64 N
ATOM 725 CA PHE A 91 -11.769 13.293 3.569 1.00 8.64 C
ATOM 726 C PHE A 91 -12.999 12.482 3.179 1.00 8.64 C
ATOM 727 CB PHE A 91 -11.109 13.881 2.318 1.00 8.64 C
ATOM 728 O PHE A 91 -12.889 11.479 2.471 1.00 8.64 O
ATOM 729 CG PHE A 91 -10.275 15.103 2.589 1.00 8.64 C
ATOM 730 CD1 PHE A 91 -8.918 14.989 2.865 1.00 8.64 C
ATOM 731 CD2 PHE A 91 -10.848 16.368 2.568 1.00 8.64 C
ATOM 732 CE1 PHE A 91 -8.143 16.119 3.117 1.00 8.64 C
ATOM 733 CE2 PHE A 91 -10.081 17.502 2.818 1.00 8.64 C
ATOM 734 CZ PHE A 91 -8.729 17.376 3.093 1.00 8.64 C
ATOM 735 N GLU A 92 -13.879 12.165 4.125 1.00 8.64 N
ATOM 736 CA GLU A 92 -15.112 11.423 3.881 1.00 8.64 C
ATOM 737 C GLU A 92 -16.103 12.251 3.067 1.00 8.64 C
ATOM 738 CB GLU A 92 -15.750 10.990 5.203 1.00 8.64 C
ATOM 739 O GLU A 92 -16.591 13.281 3.535 1.00 8.64 O
ATOM 740 CG GLU A 92 -15.244 9.651 5.721 1.00 8.64 C
ATOM 741 CD GLU A 92 -15.990 9.164 6.954 1.00 8.64 C
ATOM 742 OE1 GLU A 92 -15.708 8.041 7.429 1.00 8.64 O
ATOM 743 OE2 GLU A 92 -16.864 9.911 7.447 1.00 8.64 O
ATOM 744 N ASP A 93 -15.801 12.461 1.827 1.00 8.64 N
ATOM 745 CA ASP A 93 -17.029 12.844 1.137 1.00 8.64 C
ATOM 746 C ASP A 93 -17.790 11.614 0.648 1.00 8.64 C
ATOM 747 CB ASP A 93 -16.717 13.772 -0.039 1.00 8.64 C
ATOM 748 O ASP A 93 -17.320 10.899 -0.240 1.00 8.64 O
ATOM 749 CG ASP A 93 -17.958 14.419 -0.628 1.00 8.64 C
ATOM 750 OD1 ASP A 93 -17.828 15.359 -1.442 1.00 8.64 O
ATOM 751 OD2 ASP A 93 -19.076 13.986 -0.274 1.00 8.64 O
ATOM 752 N PRO A 94 -18.711 11.191 1.508 1.00 8.64 N
ATOM 753 CA PRO A 94 -19.501 10.003 1.175 1.00 8.64 C
ATOM 754 C PRO A 94 -20.029 10.028 -0.257 1.00 8.64 C
ATOM 755 CB PRO A 94 -20.652 10.050 2.183 1.00 8.64 C
ATOM 756 O PRO A 94 -20.234 8.972 -0.862 1.00 8.64 O
ATOM 757 CG PRO A 94 -20.438 11.316 2.948 1.00 8.64 C
ATOM 758 CD PRO A 94 -19.181 11.969 2.449 1.00 8.64 C
ATOM 759 N LYS A 95 -19.825 11.145 -1.002 1.00 8.64 N
ATOM 760 CA LYS A 95 -20.410 11.170 -2.340 1.00 8.64 C
ATOM 761 C LYS A 95 -19.342 11.416 -3.402 1.00 8.64 C
ATOM 762 CB LYS A 95 -21.496 12.243 -2.431 1.00 8.64 C
ATOM 763 O LYS A 95 -19.636 11.407 -4.599 1.00 8.64 O
ATOM 764 CG LYS A 95 -22.740 11.936 -1.610 1.00 8.64 C
ATOM 765 CD LYS A 95 -23.832 12.972 -1.841 1.00 8.64 C
ATOM 766 CE LYS A 95 -25.054 12.701 -0.973 1.00 8.64 C
ATOM 767 NZ LYS A 95 -26.134 13.705 -1.208 1.00 8.64 N
ATOM 768 N SER A 96 -18.077 11.513 -2.983 1.00 8.64 N
ATOM 769 CA SER A 96 -17.157 11.939 -4.032 1.00 8.64 C
ATOM 770 C SER A 96 -16.418 10.749 -4.635 1.00 8.64 C
ATOM 771 CB SER A 96 -16.149 12.950 -3.483 1.00 8.64 C
ATOM 772 O SER A 96 -15.813 9.955 -3.912 1.00 8.64 O
ATOM 773 OG SER A 96 -14.940 12.907 -4.222 1.00 8.64 O
ATOM 774 N PHE A 97 -16.938 10.059 -5.545 1.00 8.64 N
ATOM 775 CA PHE A 97 -16.265 9.188 -6.501 1.00 8.64 C
ATOM 776 C PHE A 97 -14.975 9.827 -7.000 1.00 8.64 C
ATOM 777 CB PHE A 97 -17.186 8.871 -7.683 1.00 8.64 C
ATOM 778 O PHE A 97 -14.111 9.144 -7.554 1.00 8.64 O
ATOM 779 CG PHE A 97 -18.358 7.998 -7.322 1.00 8.64 C
ATOM 780 CD1 PHE A 97 -19.593 8.558 -7.018 1.00 8.64 C
ATOM 781 CD2 PHE A 97 -18.224 6.616 -7.288 1.00 8.64 C
ATOM 782 CE1 PHE A 97 -20.679 7.752 -6.684 1.00 8.64 C
ATOM 783 CE2 PHE A 97 -19.305 5.804 -6.955 1.00 8.64 C
ATOM 784 CZ PHE A 97 -20.531 6.375 -6.652 1.00 8.64 C
ATOM 785 N LEU A 98 -14.602 11.045 -6.442 1.00 8.64 N
ATOM 786 CA LEU A 98 -13.538 11.768 -7.129 1.00 8.64 C
ATOM 787 C LEU A 98 -12.193 11.530 -6.451 1.00 8.64 C
ATOM 788 CB LEU A 98 -13.845 13.267 -7.166 1.00 8.64 C
ATOM 789 O LEU A 98 -11.141 11.781 -7.043 1.00 8.64 O
ATOM 790 CG LEU A 98 -14.980 13.704 -8.094 1.00 8.64 C
ATOM 791 CD1 LEU A 98 -15.347 15.161 -7.833 1.00 8.64 C
ATOM 792 CD2 LEU A 98 -14.586 13.500 -9.553 1.00 8.64 C
ATOM 793 N SER A 99 -12.192 10.556 -5.446 1.00 8.64 N
ATOM 794 CA SER A 99 -10.815 10.410 -4.984 1.00 8.64 C
ATOM 795 C SER A 99 -10.321 8.979 -5.164 1.00 8.64 C
ATOM 796 CB SER A 99 -10.696 10.819 -3.515 1.00 8.64 C
ATOM 797 O SER A 99 -9.273 8.607 -4.630 1.00 8.64 O
ATOM 798 OG SER A 99 -11.600 10.080 -2.712 1.00 8.64 O
ATOM 799 N ILE A 100 -11.121 8.337 -6.116 1.00 6.72 N
ATOM 800 CA ILE A 100 -10.638 6.974 -6.304 1.00 6.72 C
ATOM 801 C ILE A 100 -9.891 6.870 -7.632 1.00 6.72 C
ATOM 802 CB ILE A 100 -11.796 5.953 -6.259 1.00 6.72 C
ATOM 803 O ILE A 100 -10.389 7.318 -8.668 1.00 6.72 O
ATOM 804 CG1 ILE A 100 -12.507 6.010 -4.902 1.00 6.72 C
ATOM 805 CG2 ILE A 100 -11.282 4.539 -6.549 1.00 6.72 C
ATOM 806 CD1 ILE A 100 -13.793 5.197 -4.841 1.00 6.72 C
ATOM 807 N LYS A 101 -8.620 6.701 -7.581 1.00 6.72 N
ATOM 808 CA LYS A 101 -7.845 6.403 -8.782 1.00 6.72 C
ATOM 809 C LYS A 101 -7.608 4.902 -8.924 1.00 6.72 C
ATOM 810 CB LYS A 101 -6.507 7.144 -8.756 1.00 6.72 C
ATOM 811 O LYS A 101 -7.289 4.223 -7.946 1.00 6.72 O
ATOM 812 CG LYS A 101 -6.629 8.647 -8.958 1.00 6.72 C
ATOM 813 CD LYS A 101 -5.263 9.304 -9.110 1.00 6.72 C
ATOM 814 CE LYS A 101 -5.380 10.815 -9.257 1.00 6.72 C
ATOM 815 NZ LYS A 101 -4.046 11.459 -9.443 1.00 6.72 N
ATOM 816 N GLU A 102 -8.161 4.357 -9.913 1.00 8.64 N
ATOM 817 CA GLU A 102 -7.946 2.952 -10.245 1.00 8.64 C
ATOM 818 C GLU A 102 -6.847 2.794 -11.292 1.00 8.64 C
ATOM 819 CB GLU A 102 -9.244 2.312 -10.744 1.00 8.64 C
ATOM 820 O GLU A 102 -6.808 3.537 -12.275 1.00 8.64 O
ATOM 821 CG GLU A 102 -9.192 0.793 -10.818 1.00 8.64 C
ATOM 822 CD GLU A 102 -10.515 0.167 -11.229 1.00 8.64 C
ATOM 823 OE1 GLU A 102 -10.588 -0.435 -12.325 1.00 8.64 O
ATOM 824 OE2 GLU A 102 -11.488 0.280 -10.449 1.00 8.64 O
ATOM 825 N TYR A 103 -5.920 1.999 -10.999 1.00 6.72 N
ATOM 826 CA TYR A 103 -4.857 1.671 -11.943 1.00 6.72 C
ATOM 827 C TYR A 103 -5.001 0.241 -12.451 1.00 6.72 C
ATOM 828 CB TYR A 103 -3.483 1.857 -11.292 1.00 6.72 C
ATOM 829 O TYR A 103 -5.256 -0.679 -11.670 1.00 6.72 O
ATOM 830 CG TYR A 103 -3.244 3.253 -10.767 1.00 6.72 C
ATOM 831 CD1 TYR A 103 -3.589 3.595 -9.462 1.00 6.72 C
ATOM 832 CD2 TYR A 103 -2.676 4.231 -11.576 1.00 6.72 C
ATOM 833 CE1 TYR A 103 -3.372 4.880 -8.975 1.00 6.72 C
ATOM 834 CE2 TYR A 103 -2.455 5.519 -11.100 1.00 6.72 C
ATOM 835 OH TYR A 103 -2.589 7.107 -9.323 1.00 6.72 O
ATOM 836 CZ TYR A 103 -2.805 5.833 -9.800 1.00 6.72 C
ATOM 837 N LYS A 104 -5.083 -0.004 -13.802 1.00 8.64 N
ATOM 838 CA LYS A 104 -5.140 -1.339 -14.393 1.00 8.64 C
ATOM 839 C LYS A 104 -3.759 -1.796 -14.852 1.00 8.64 C
ATOM 840 CB LYS A 104 -6.119 -1.364 -15.568 1.00 8.64 C
ATOM 841 O LYS A 104 -3.042 -1.048 -15.520 1.00 8.64 O
ATOM 842 CG LYS A 104 -6.341 -2.749 -16.158 1.00 8.64 C
ATOM 843 CD LYS A 104 -7.313 -2.708 -17.331 1.00 8.64 C
ATOM 844 CE LYS A 104 -7.429 -4.065 -18.010 1.00 8.64 C
ATOM 845 NZ LYS A 104 -8.354 -4.022 -19.181 1.00 8.64 N
ATOM 846 N PHE A 105 -3.346 -2.868 -14.276 1.00 8.64 N
ATOM 847 CA PHE A 105 -2.144 -3.522 -14.782 1.00 8.64 C
ATOM 848 C PHE A 105 -2.504 -4.749 -15.611 1.00 8.64 C
ATOM 849 CB PHE A 105 -1.221 -3.921 -13.626 1.00 8.64 C
ATOM 850 O PHE A 105 -3.367 -5.537 -15.220 1.00 8.64 O
ATOM 851 CG PHE A 105 -0.739 -2.756 -12.804 1.00 8.64 C
ATOM 852 CD1 PHE A 105 -1.429 -2.357 -11.666 1.00 8.64 C
ATOM 853 CD2 PHE A 105 0.405 -2.059 -13.171 1.00 8.64 C
ATOM 854 CE1 PHE A 105 -0.985 -1.279 -10.904 1.00 8.64 C
ATOM 855 CE2 PHE A 105 0.855 -0.981 -12.414 1.00 8.64 C
ATOM 856 CZ PHE A 105 0.158 -0.592 -11.282 1.00 8.64 C
ATOM 857 N GLY A 106 -2.172 -4.885 -16.945 1.00 8.64 N
ATOM 858 CA GLY A 106 -2.470 -5.978 -17.858 1.00 8.64 C
ATOM 859 C GLY A 106 -1.496 -7.136 -17.740 1.00 8.64 C
ATOM 860 O GLY A 106 -0.364 -6.957 -17.287 1.00 8.64 O
ATOM 861 N THR A 107 -1.964 -8.404 -17.592 1.00 8.64 N
ATOM 862 CA THR A 107 -1.518 -9.786 -17.454 1.00 8.64 C
ATOM 863 C THR A 107 -0.972 -10.313 -18.777 1.00 8.64 C
ATOM 864 CB THR A 107 -2.662 -10.696 -16.969 1.00 8.64 C
ATOM 865 O THR A 107 -0.155 -11.237 -18.794 1.00 8.64 O
ATOM 866 CG2 THR A 107 -2.988 -10.435 -15.502 1.00 8.64 C
ATOM 867 OG1 THR A 107 -3.831 -10.446 -17.758 1.00 8.64 O
ATOM 868 N ARG A 108 -0.421 -9.500 -19.707 1.00 8.64 N
ATOM 869 CA ARG A 108 0.415 -10.048 -20.770 1.00 8.64 C
ATOM 870 C ARG A 108 0.370 -9.165 -22.012 1.00 8.64 C
ATOM 871 CB ARG A 108 -0.025 -11.471 -21.121 1.00 8.64 C
ATOM 872 O ARG A 108 1.162 -9.347 -22.939 1.00 8.64 O
ATOM 873 CG ARG A 108 0.888 -12.553 -20.567 1.00 8.64 C
ATOM 874 CD ARG A 108 0.437 -13.943 -20.992 1.00 8.64 C
ATOM 875 NE ARG A 108 1.440 -14.956 -20.674 1.00 8.64 N
ATOM 876 NH1 ARG A 108 0.214 -16.728 -21.506 1.00 8.64 N
ATOM 877 NH2 ARG A 108 2.286 -17.089 -20.593 1.00 8.64 N
ATOM 878 CZ ARG A 108 1.311 -16.255 -20.925 1.00 8.64 C
ATOM 879 N THR A 109 0.007 -7.906 -21.921 1.00 8.64 N
ATOM 880 CA THR A 109 0.199 -7.193 -23.179 1.00 8.64 C
ATOM 881 C THR A 109 0.557 -5.731 -22.923 1.00 8.64 C
ATOM 882 CB THR A 109 -1.060 -7.269 -24.063 1.00 8.64 C
ATOM 883 O THR A 109 -0.113 -5.050 -22.143 1.00 8.64 O
ATOM 884 CG2 THR A 109 -1.194 -8.643 -24.711 1.00 8.64 C
ATOM 885 OG1 THR A 109 -2.218 -7.018 -23.257 1.00 8.64 O
ATOM 886 N GLY A 110 1.725 -5.448 -22.409 1.00 8.64 N
ATOM 887 CA GLY A 110 2.620 -4.305 -22.494 1.00 8.64 C
ATOM 888 C GLY A 110 1.933 -3.044 -22.984 1.00 8.64 C
ATOM 889 O GLY A 110 1.499 -2.976 -24.136 1.00 8.64 O
ATOM 890 N GLY A 111 0.749 -2.551 -22.421 1.00 8.64 N
ATOM 891 CA GLY A 111 0.179 -1.258 -22.766 1.00 8.64 C
ATOM 892 C GLY A 111 1.093 -0.094 -22.431 1.00 8.64 C
ATOM 893 O GLY A 111 1.993 -0.225 -21.598 1.00 8.64 O
ATOM 894 N ASN A 112 1.646 0.666 -23.583 1.00 8.64 N
ATOM 895 CA ASN A 112 2.351 1.904 -23.896 1.00 8.64 C
ATOM 896 C ASN A 112 2.500 2.792 -22.664 1.00 8.64 C
ATOM 897 CB ASN A 112 1.633 2.664 -25.014 1.00 8.64 C
ATOM 898 O ASN A 112 1.528 3.028 -21.943 1.00 8.64 O
ATOM 899 CG ASN A 112 1.795 2.002 -26.368 1.00 8.64 C
ATOM 900 ND2 ASN A 112 0.868 2.277 -27.278 1.00 8.64 N
ATOM 901 OD1 ASN A 112 2.746 1.248 -26.594 1.00 8.64 O
ATOM 902 N PHE A 113 3.510 2.618 -21.947 1.00 8.64 N
ATOM 903 CA PHE A 113 4.082 3.644 -21.083 1.00 8.64 C
ATOM 904 C PHE A 113 4.194 4.972 -21.821 1.00 8.64 C
ATOM 905 CB PHE A 113 5.459 3.211 -20.570 1.00 8.64 C
ATOM 906 O PHE A 113 4.651 5.016 -22.966 1.00 8.64 O
ATOM 907 CG PHE A 113 5.526 3.047 -19.075 1.00 8.64 C
ATOM 908 CD1 PHE A 113 5.224 1.827 -18.482 1.00 8.64 C
ATOM 909 CD2 PHE A 113 5.890 4.113 -18.264 1.00 8.64 C
ATOM 910 CE1 PHE A 113 5.285 1.672 -17.099 1.00 8.64 C
ATOM 911 CE2 PHE A 113 5.953 3.966 -16.881 1.00 8.64 C
ATOM 912 CZ PHE A 113 5.649 2.745 -16.300 1.00 8.64 C
ATOM 913 N THR A 114 3.305 5.791 -21.704 1.00 8.64 N
ATOM 914 CA THR A 114 3.524 7.113 -22.280 1.00 8.64 C
ATOM 915 C THR A 114 4.409 7.959 -21.369 1.00 8.64 C
ATOM 916 CB THR A 114 2.190 7.843 -22.526 1.00 8.64 C
ATOM 917 O THR A 114 4.850 9.044 -21.756 1.00 8.64 O
ATOM 918 CG2 THR A 114 1.348 7.113 -23.568 1.00 8.64 C
ATOM 919 OG1 THR A 114 1.456 7.913 -21.298 1.00 8.64 O
ATOM 920 N GLY A 115 5.268 7.248 -20.677 1.00 8.64 N
ATOM 921 CA GLY A 115 6.263 8.086 -20.027 1.00 8.64 C
ATOM 922 C GLY A 115 7.507 7.322 -19.614 1.00 8.64 C
ATOM 923 O GLY A 115 7.525 6.090 -19.647 1.00 8.64 O
ATOM 924 N GLU A 116 8.641 7.657 -20.084 1.00 8.64 N
ATOM 925 CA GLU A 116 9.970 7.216 -19.672 1.00 8.64 C
ATOM 926 C GLU A 116 10.120 7.260 -18.154 1.00 8.64 C
ATOM 927 CB GLU A 116 11.051 8.077 -20.332 1.00 8.64 C
ATOM 928 O GLU A 116 9.646 8.194 -17.505 1.00 8.64 O
ATOM 929 CG GLU A 116 11.400 7.645 -21.749 1.00 8.64 C
ATOM 930 CD GLU A 116 12.569 8.417 -22.341 1.00 8.64 C
ATOM 931 OE1 GLU A 116 12.995 8.099 -23.474 1.00 8.64 O
ATOM 932 OE2 GLU A 116 13.062 9.347 -21.665 1.00 8.64 O
ATOM 933 N LEU A 117 10.088 5.989 -17.564 1.00 8.64 N
ATOM 934 CA LEU A 117 10.578 5.973 -16.190 1.00 8.64 C
ATOM 935 C LEU A 117 12.036 6.415 -16.127 1.00 8.64 C
ATOM 936 CB LEU A 117 10.430 4.575 -15.584 1.00 8.64 C
ATOM 937 O LEU A 117 12.809 6.155 -17.053 1.00 8.64 O
ATOM 938 CG LEU A 117 9.001 4.097 -15.323 1.00 8.64 C
ATOM 939 CD1 LEU A 117 8.989 2.601 -15.025 1.00 8.64 C
ATOM 940 CD2 LEU A 117 8.376 4.881 -14.175 1.00 8.64 C
ATOM 941 N THR A 118 12.196 7.278 -15.327 1.00 8.64 N
ATOM 942 CA THR A 118 13.590 7.626 -15.076 1.00 8.64 C
ATOM 943 C THR A 118 14.353 6.432 -14.511 1.00 8.64 C
ATOM 944 CB THR A 118 13.702 8.816 -14.105 1.00 8.64 C
ATOM 945 O THR A 118 13.747 5.457 -14.061 1.00 8.64 O
ATOM 946 CG2 THR A 118 12.896 10.011 -14.604 1.00 8.64 C
ATOM 947 OG1 THR A 118 13.207 8.424 -12.818 1.00 8.64 O
ATOM 948 N LYS A 119 15.698 6.199 -14.938 1.00 8.64 N
ATOM 949 CA LYS A 119 16.574 5.167 -14.391 1.00 8.64 C
ATOM 950 C LYS A 119 16.371 5.015 -12.886 1.00 8.64 C
ATOM 951 CB LYS A 119 18.038 5.489 -14.693 1.00 8.64 C
ATOM 952 O LYS A 119 16.303 3.897 -12.373 1.00 8.64 O
ATOM 953 CG LYS A 119 18.973 4.296 -14.566 1.00 8.64 C
ATOM 954 CD LYS A 119 20.389 4.646 -15.006 1.00 8.64 C
ATOM 955 CE LYS A 119 21.344 3.477 -14.803 1.00 8.64 C
ATOM 956 NZ LYS A 119 22.724 3.802 -15.272 1.00 8.64 N
ATOM 957 N GLN A 120 16.211 6.129 -12.176 1.00 8.64 N
ATOM 958 CA GLN A 120 16.025 6.126 -10.729 1.00 8.64 C
ATOM 959 C GLN A 120 14.683 5.507 -10.349 1.00 8.64 C
ATOM 960 CB GLN A 120 16.124 7.547 -10.171 1.00 8.64 C
ATOM 961 O GLN A 120 14.600 4.729 -9.396 1.00 8.64 O
ATOM 962 CG GLN A 120 17.540 7.960 -9.792 1.00 8.64 C
ATOM 963 CD GLN A 120 17.891 9.357 -10.270 1.00 8.64 C
ATOM 964 NE2 GLN A 120 19.145 9.751 -10.077 1.00 8.64 N
ATOM 965 OE1 GLN A 120 17.043 10.074 -10.809 1.00 8.64 O
ATOM 966 N GLU A 121 13.628 5.733 -11.076 1.00 8.64 N
ATOM 967 CA GLU A 121 12.298 5.200 -10.795 1.00 8.64 C
ATOM 968 C GLU A 121 12.253 3.689 -11.006 1.00 8.64 C
ATOM 969 CB GLU A 121 11.248 5.885 -11.674 1.00 8.64 C
ATOM 970 O GLU A 121 11.648 2.965 -10.213 1.00 8.64 O
ATOM 971 CG GLU A 121 10.953 7.323 -11.272 1.00 8.64 C
ATOM 972 CD GLU A 121 10.094 8.064 -12.284 1.00 8.64 C
ATOM 973 OE1 GLU A 121 9.364 9.002 -11.889 1.00 8.64 O
ATOM 974 OE2 GLU A 121 10.149 7.704 -13.481 1.00 8.64 O
ATOM 975 N LEU A 122 12.979 3.340 -12.063 1.00 8.64 N
ATOM 976 CA LEU A 122 13.046 1.913 -12.359 1.00 8.64 C
ATOM 977 C LEU A 122 13.813 1.168 -11.272 1.00 8.64 C
ATOM 978 CB LEU A 122 13.709 1.678 -13.719 1.00 8.64 C
ATOM 979 O LEU A 122 13.397 0.090 -10.840 1.00 8.64 O
ATOM 980 CG LEU A 122 12.936 0.805 -14.709 1.00 8.64 C
ATOM 981 CD1 LEU A 122 12.751 1.540 -16.032 1.00 8.64 C
ATOM 982 CD2 LEU A 122 13.653 -0.523 -14.925 1.00 8.64 C
ATOM 983 N VAL A 123 14.840 1.780 -10.710 1.00 8.64 N
ATOM 984 CA VAL A 123 15.653 1.191 -9.651 1.00 8.64 C
ATOM 985 C VAL A 123 14.832 1.085 -8.368 1.00 8.64 C
ATOM 986 CB VAL A 123 16.936 2.013 -9.397 1.00 8.64 C
ATOM 987 O VAL A 123 14.826 0.040 -7.712 1.00 8.64 O
ATOM 988 CG1 VAL A 123 17.646 1.529 -8.134 1.00 8.64 C
ATOM 989 CG2 VAL A 123 17.870 1.931 -10.603 1.00 8.64 C
ATOM 990 N TYR A 124 14.059 2.039 -8.098 1.00 8.64 N
ATOM 991 CA TYR A 124 13.254 2.069 -6.881 1.00 8.64 C
ATOM 992 C TYR A 124 12.121 1.051 -6.952 1.00 8.64 C
ATOM 993 CB TYR A 124 12.683 3.471 -6.649 1.00 8.64 C
ATOM 994 O TYR A 124 11.855 0.342 -5.979 1.00 8.64 O
ATOM 995 CG TYR A 124 13.673 4.438 -6.047 1.00 8.64 C
ATOM 996 CD1 TYR A 124 13.975 5.640 -6.682 1.00 8.64 C
ATOM 997 CD2 TYR A 124 14.309 4.151 -4.844 1.00 8.64 C
ATOM 998 CE1 TYR A 124 14.889 6.534 -6.133 1.00 8.64 C
ATOM 999 CE2 TYR A 124 15.225 5.037 -4.286 1.00 8.64 C
ATOM 1000 OH TYR A 124 16.413 7.105 -4.387 1.00 8.64 O
ATOM 1001 CZ TYR A 124 15.507 6.224 -4.936 1.00 8.64 C
ATOM 1002 N THR A 125 11.428 1.001 -8.096 1.00 6.72 N
ATOM 1003 CA THR A 125 10.313 0.078 -8.276 1.00 6.72 C
ATOM 1004 C THR A 125 10.789 -1.369 -8.188 1.00 6.72 C
ATOM 1005 CB THR A 125 9.609 0.308 -9.626 1.00 6.72 C
ATOM 1006 O THR A 125 10.169 -2.192 -7.510 1.00 6.72 O
ATOM 1007 CG2 THR A 125 8.382 -0.585 -9.767 1.00 6.72 C
ATOM 1008 OG1 THR A 125 9.202 1.679 -9.718 1.00 6.72 O
ATOM 1009 N ASN A 126 11.985 -1.576 -8.827 1.00 8.64 N
ATOM 1010 CA ASN A 126 12.563 -2.916 -8.803 1.00 8.64 C
ATOM 1011 C ASN A 126 13.002 -3.311 -7.396 1.00 8.64 C
ATOM 1012 CB ASN A 126 13.742 -3.009 -9.773 1.00 8.64 C
ATOM 1013 O ASN A 126 12.771 -4.442 -6.965 1.00 8.64 O
ATOM 1014 CG ASN A 126 13.310 -3.334 -11.189 1.00 8.64 C
ATOM 1015 ND2 ASN A 126 14.170 -3.035 -12.156 1.00 8.64 N
ATOM 1016 OD1 ASN A 126 12.211 -3.848 -11.413 1.00 8.64 O
ATOM 1017 N GLN A 127 13.590 -2.342 -6.627 1.00 8.64 N
ATOM 1018 CA GLN A 127 14.004 -2.576 -5.247 1.00 8.64 C
ATOM 1019 C GLN A 127 12.798 -2.827 -4.346 1.00 8.64 C
ATOM 1020 CB GLN A 127 14.814 -1.390 -4.721 1.00 8.64 C
ATOM 1021 O GLN A 127 12.824 -3.725 -3.501 1.00 8.64 O
ATOM 1022 CG GLN A 127 16.303 -1.478 -5.029 1.00 8.64 C
ATOM 1023 CD GLN A 127 17.083 -0.291 -4.496 1.00 8.64 C
ATOM 1024 NE2 GLN A 127 18.405 -0.421 -4.454 1.00 8.64 N
ATOM 1025 OE1 GLN A 127 16.503 0.734 -4.125 1.00 8.64 O
ATOM 1026 N TRP A 128 11.824 -2.167 -4.535 1.00 6.72 N
ATOM 1027 CA TRP A 128 10.602 -2.286 -3.746 1.00 6.72 C
ATOM 1028 C TRP A 128 9.926 -3.632 -3.989 1.00 6.72 C
ATOM 1029 CB TRP A 128 9.634 -1.147 -4.077 1.00 6.72 C
ATOM 1030 O TRP A 128 9.562 -4.331 -3.040 1.00 6.72 O
ATOM 1031 CG TRP A 128 8.375 -1.162 -3.264 1.00 6.72 C
ATOM 1032 CD1 TRP A 128 8.207 -0.675 -1.997 1.00 6.72 C
ATOM 1033 CD2 TRP A 128 7.108 -1.696 -3.661 1.00 6.72 C
ATOM 1034 CE2 TRP A 128 6.216 -1.497 -2.584 1.00 6.72 C
ATOM 1035 CE3 TRP A 128 6.641 -2.322 -4.824 1.00 6.72 C
ATOM 1036 NE1 TRP A 128 6.910 -0.874 -1.583 1.00 6.72 N
ATOM 1037 CH2 TRP A 128 4.449 -2.515 -3.786 1.00 6.72 C
ATOM 1038 CZ2 TRP A 128 4.880 -1.904 -2.637 1.00 6.72 C
ATOM 1039 CZ3 TRP A 128 5.311 -2.726 -4.874 1.00 6.72 C
ATOM 1040 N VAL A 129 9.837 -4.041 -5.286 1.00 6.72 N
ATOM 1041 CA VAL A 129 9.170 -5.280 -5.670 1.00 6.72 C
ATOM 1042 C VAL A 129 9.963 -6.477 -5.149 1.00 6.72 C
ATOM 1043 CB VAL A 129 8.999 -5.381 -7.203 1.00 6.72 C
ATOM 1044 O VAL A 129 9.389 -7.411 -4.585 1.00 6.72 O
ATOM 1045 CG1 VAL A 129 8.505 -6.771 -7.600 1.00 6.72 C
ATOM 1046 CG2 VAL A 129 8.036 -4.306 -7.703 1.00 6.72 C
ATOM 1047 N ASN A 130 11.351 -6.333 -5.277 1.00 8.64 N
ATOM 1048 CA ASN A 130 12.247 -7.407 -4.861 1.00 8.64 C
ATOM 1049 C ASN A 130 12.259 -7.571 -3.344 1.00 8.64 C
ATOM 1050 CB ASN A 130 13.664 -7.155 -5.379 1.00 8.64 C
ATOM 1051 O ASN A 130 12.263 -8.695 -2.837 1.00 8.64 O
ATOM 1052 CG ASN A 130 13.854 -7.617 -6.810 1.00 8.64 C
ATOM 1053 ND2 ASN A 130 14.863 -7.073 -7.481 1.00 8.64 N
ATOM 1054 OD1 ASN A 130 13.100 -8.457 -7.309 1.00 8.64 O
ATOM 1055 N GLU A 131 12.069 -6.443 -2.521 1.00 8.64 N
ATOM 1056 CA GLU A 131 12.094 -6.449 -1.061 1.00 8.64 C
ATOM 1057 C GLU A 131 10.759 -6.913 -0.488 1.00 8.64 C
ATOM 1058 CB GLU A 131 12.442 -5.058 -0.524 1.00 8.64 C
ATOM 1059 O GLU A 131 10.721 -7.591 0.541 1.00 8.64 O
ATOM 1060 CG GLU A 131 13.913 -4.694 -0.665 1.00 8.64 C
ATOM 1061 CD GLU A 131 14.234 -3.292 -0.171 1.00 8.64 C
ATOM 1062 OE1 GLU A 131 15.414 -2.879 -0.244 1.00 8.64 O
ATOM 1063 OE2 GLU A 131 13.299 -2.603 0.293 1.00 8.64 O
ATOM 1064 N ASN A 132 9.736 -6.720 -1.184 1.00 8.64 N
ATOM 1065 CA ASN A 132 8.429 -6.916 -0.566 1.00 8.64 C
ATOM 1066 C ASN A 132 7.786 -8.224 -1.016 1.00 8.64 C
ATOM 1067 CB ASN A 132 7.506 -5.736 -0.876 1.00 8.64 C
ATOM 1068 O ASN A 132 7.067 -8.865 -0.247 1.00 8.64 O
ATOM 1069 CG ASN A 132 7.833 -4.505 -0.054 1.00 8.64 C
ATOM 1070 ND2 ASN A 132 8.463 -3.521 -0.684 1.00 8.64 N
ATOM 1071 OD1 ASN A 132 7.524 -4.440 1.139 1.00 8.64 O
ATOM 1072 N ILE A 133 8.282 -8.675 -2.231 1.00 8.64 N
ATOM 1073 CA ILE A 133 7.755 -9.943 -2.723 1.00 8.64 C
ATOM 1074 C ILE A 133 8.504 -11.102 -2.068 1.00 8.64 C
ATOM 1075 CB ILE A 133 7.858 -10.039 -4.261 1.00 8.64 C
ATOM 1076 O ILE A 133 7.902 -12.121 -1.721 1.00 8.64 O
ATOM 1077 CG1 ILE A 133 6.915 -9.029 -4.924 1.00 8.64 C
ATOM 1078 CG2 ILE A 133 7.555 -11.464 -4.735 1.00 8.64 C
ATOM 1079 CD1 ILE A 133 7.015 -8.993 -6.443 1.00 8.64 C
ATOM 1080 N THR A 134 9.730 -10.791 -1.686 1.00 8.64 N
ATOM 1081 CA THR A 134 10.543 -11.821 -1.050 1.00 8.64 C
ATOM 1082 C THR A 134 10.104 -12.041 0.394 1.00 8.64 C
ATOM 1083 CB THR A 134 12.038 -11.453 -1.085 1.00 8.64 C
ATOM 1084 O THR A 134 10.048 -13.179 0.865 1.00 8.64 O
ATOM 1085 CG2 THR A 134 12.910 -12.668 -0.785 1.00 8.64 C
ATOM 1086 OG1 THR A 134 12.370 -10.951 -2.386 1.00 8.64 O
ATOM 1087 N LEU A 135 9.481 -11.013 1.084 1.00 8.64 N
ATOM 1088 CA LEU A 135 9.061 -11.103 2.479 1.00 8.64 C
ATOM 1089 C LEU A 135 7.653 -11.678 2.586 1.00 8.64 C
ATOM 1090 CB LEU A 135 9.114 -9.726 3.145 1.00 8.64 C
ATOM 1091 O LEU A 135 7.369 -12.474 3.484 1.00 8.64 O
ATOM 1092 CG LEU A 135 10.480 -9.278 3.668 1.00 8.64 C
ATOM 1093 CD1 LEU A 135 10.532 -7.758 3.780 1.00 8.64 C
ATOM 1094 CD2 LEU A 135 10.777 -9.929 5.014 1.00 8.64 C
ATOM 1095 N ALA A 136 6.896 -11.485 1.503 1.00 8.64 N
ATOM 1096 CA ALA A 136 5.482 -11.826 1.637 1.00 8.64 C
ATOM 1097 C ALA A 136 5.208 -13.240 1.133 1.00 8.64 C
ATOM 1098 CB ALA A 136 4.618 -10.818 0.882 1.00 8.64 C
ATOM 1099 O ALA A 136 4.289 -13.909 1.611 1.00 8.64 O
ATOM 1100 N ASN A 137 6.194 -13.758 0.415 1.00 8.64 N
ATOM 1101 CA ASN A 137 6.057 -15.090 -0.164 1.00 8.64 C
ATOM 1102 C ASN A 137 6.849 -16.128 0.626 1.00 8.64 C
ATOM 1103 CB ASN A 137 6.499 -15.087 -1.629 1.00 8.64 C
ATOM 1104 O ASN A 137 8.055 -15.975 0.826 1.00 8.64 O
ATOM 1105 CG ASN A 137 5.464 -14.473 -2.550 1.00 8.64 C
ATOM 1106 ND2 ASN A 137 5.908 -13.993 -3.705 1.00 8.64 N
ATOM 1107 OD1 ASN A 137 4.274 -14.431 -2.226 1.00 8.64 O
ATOM 1108 N GLY A 138 6.587 -16.377 1.995 1.00 8.64 N
ATOM 1109 CA GLY A 138 6.876 -17.550 2.803 1.00 8.64 C
ATOM 1110 C GLY A 138 7.966 -18.427 2.215 1.00 8.64 C
ATOM 1111 O GLY A 138 8.031 -19.623 2.504 1.00 8.64 O
ATOM 1112 N TYR A 139 9.137 -17.824 1.543 1.00 8.64 N
ATOM 1113 CA TYR A 139 10.214 -18.693 1.080 1.00 8.64 C
ATOM 1114 C TYR A 139 11.083 -19.153 2.245 1.00 8.64 C
ATOM 1115 CB TYR A 139 11.076 -17.973 0.039 1.00 8.64 C
ATOM 1116 O TYR A 139 11.385 -18.370 3.149 1.00 8.64 O
ATOM 1117 CG TYR A 139 10.546 -18.087 -1.370 1.00 8.64 C
ATOM 1118 CD1 TYR A 139 9.749 -17.085 -1.919 1.00 8.64 C
ATOM 1119 CD2 TYR A 139 10.841 -19.197 -2.155 1.00 8.64 C
ATOM 1120 CE1 TYR A 139 9.257 -17.187 -3.216 1.00 8.64 C
ATOM 1121 CE2 TYR A 139 10.355 -19.309 -3.454 1.00 8.64 C
ATOM 1122 OH TYR A 139 9.082 -18.406 -5.260 1.00 8.64 O
ATOM 1123 CZ TYR A 139 9.566 -18.300 -3.975 1.00 8.64 C
ATOM 1124 N ILE A 140 10.744 -20.317 2.913 1.00 8.64 N
ATOM 1125 CA ILE A 140 11.618 -21.208 3.668 1.00 8.64 C
ATOM 1126 C ILE A 140 13.062 -21.031 3.204 1.00 8.64 C
ATOM 1127 CB ILE A 140 11.185 -22.684 3.518 1.00 8.64 C
ATOM 1128 O ILE A 140 13.364 -21.194 2.020 1.00 8.64 O
ATOM 1129 CG1 ILE A 140 9.748 -22.872 4.019 1.00 8.64 C
ATOM 1130 CG2 ILE A 140 12.150 -23.609 4.265 1.00 8.64 C
ATOM 1131 CD1 ILE A 140 9.252 -24.310 3.951 1.00 8.64 C
ATOM 1132 N SER A 141 13.713 -20.010 3.556 1.00 8.64 N
ATOM 1133 CA SER A 141 15.171 -20.025 3.497 1.00 8.64 C
ATOM 1134 C SER A 141 15.734 -21.319 4.073 1.00 8.64 C
ATOM 1135 CB SER A 141 15.750 -18.827 4.252 1.00 8.64 C
ATOM 1136 O SER A 141 15.479 -21.652 5.233 1.00 8.64 O
ATOM 1137 OG SER A 141 17.145 -18.982 4.447 1.00 8.64 O
ATOM 1138 N ALA A 142 15.693 -22.473 3.364 1.00 8.64 N
ATOM 1139 CA ALA A 142 16.460 -23.706 3.208 1.00 8.64 C
ATOM 1140 C ALA A 142 17.958 -23.439 3.331 1.00 8.64 C
ATOM 1141 CB ALA A 142 16.148 -24.360 1.864 1.00 8.64 C
ATOM 1142 O ALA A 142 18.474 -22.483 2.749 1.00 8.64 O
ATOM 1143 N ASP A 143 18.576 -22.902 4.585 1.00 8.64 N
ATOM 1144 CA ASP A 143 19.977 -23.243 4.809 1.00 8.64 C
ATOM 1145 C ASP A 143 20.646 -22.233 5.738 1.00 8.64 C
ATOM 1146 CB ASP A 143 20.732 -23.315 3.480 1.00 8.64 C
ATOM 1147 O ASP A 143 20.988 -21.126 5.317 1.00 8.64 O
ATOM 1148 CG ASP A 143 21.865 -24.326 3.495 1.00 8.64 C
ATOM 1149 OD1 ASP A 143 22.444 -24.609 2.424 1.00 8.64 O
ATOM 1150 OD2 ASP A 143 22.180 -24.846 4.587 1.00 8.64 O
ATOM 1151 N SER A 144 20.228 -21.957 7.002 1.00 8.64 N
ATOM 1152 CA SER A 144 21.341 -21.510 7.832 1.00 8.64 C
ATOM 1153 C SER A 144 21.253 -22.095 9.238 1.00 8.64 C
ATOM 1154 CB SER A 144 21.373 -19.983 7.908 1.00 8.64 C
ATOM 1155 O SER A 144 21.817 -21.541 10.183 1.00 8.64 O
ATOM 1156 OG SER A 144 20.155 -19.479 8.427 1.00 8.64 O
ATOM 1157 N ARG A 145 20.767 -23.335 9.468 1.00 8.64 N
ATOM 1158 CA ARG A 145 20.907 -23.823 10.836 1.00 8.64 C
ATOM 1159 C ARG A 145 22.363 -24.145 11.156 1.00 8.64 C
ATOM 1160 CB ARG A 145 20.036 -25.062 11.058 1.00 8.64 C
ATOM 1161 O ARG A 145 23.035 -24.835 10.387 1.00 8.64 O
ATOM 1162 CG ARG A 145 18.542 -24.781 11.007 1.00 8.64 C
ATOM 1163 CD ARG A 145 17.724 -26.058 11.140 1.00 8.64 C
ATOM 1164 NE ARG A 145 17.859 -26.910 9.963 1.00 8.64 N
ATOM 1165 NH1 ARG A 145 16.657 -28.674 10.846 1.00 8.64 N
ATOM 1166 NH2 ARG A 145 17.532 -28.821 8.732 1.00 8.64 N
ATOM 1167 CZ ARG A 145 17.349 -28.133 9.850 1.00 8.64 C
ATOM 1168 N THR A 146 23.240 -23.194 11.377 1.00 8.64 N
ATOM 1169 CA THR A 146 24.353 -23.445 12.287 1.00 8.64 C
ATOM 1170 C THR A 146 23.848 -23.974 13.626 1.00 8.64 C
ATOM 1171 CB THR A 146 25.186 -22.170 12.516 1.00 8.64 C
ATOM 1172 O THR A 146 22.915 -23.417 14.208 1.00 8.64 O
ATOM 1173 CG2 THR A 146 26.113 -21.899 11.336 1.00 8.64 C
ATOM 1174 OG1 THR A 146 24.303 -21.054 12.683 1.00 8.64 O
ATOM 1175 N VAL A 147 23.601 -25.297 13.669 1.00 8.64 N
ATOM 1176 CA VAL A 147 23.604 -26.015 14.940 1.00 8.64 C
ATOM 1177 C VAL A 147 25.042 -26.295 15.372 1.00 8.64 C
ATOM 1178 CB VAL A 147 22.809 -27.337 14.846 1.00 8.64 C
ATOM 1179 O VAL A 147 25.856 -26.768 14.575 1.00 8.64 O
ATOM 1180 CG1 VAL A 147 22.708 -28.004 16.217 1.00 8.64 C
ATOM 1181 CG2 VAL A 147 21.418 -27.082 14.269 1.00 8.64 C
ATOM 1182 N ASP A 148 25.801 -25.404 15.970 1.00 8.64 N
ATOM 1183 CA ASP A 148 26.582 -25.450 17.202 1.00 8.64 C
ATOM 1184 C ASP A 148 27.024 -24.051 17.625 1.00 8.64 C
ATOM 1185 CB ASP A 148 27.802 -26.358 17.031 1.00 8.64 C
ATOM 1186 O ASP A 148 27.467 -23.256 16.793 1.00 8.64 O
ATOM 1187 CG ASP A 148 27.486 -27.826 17.259 1.00 8.64 C
ATOM 1188 OD1 ASP A 148 28.258 -28.694 16.799 1.00 8.64 O
ATOM 1189 OD2 ASP A 148 26.454 -28.116 17.901 1.00 8.64 O
TER 1190 ASP A 148
ENDMDL
END
alphafold/relax/utils.py 0 → 100644
View file @ 1109480e
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Utils for minimization."""
import io
from Bio import PDB
import numpy as np
from simtk.openmm import app as openmm_app
from simtk.openmm.app.internal.pdbstructure import PdbStructure
from alphafold.common import residue_constants
def overwrite_pdb_coordinates(pdb_str: str, pos) -> str:
pdb_file = io.StringIO(pdb_str)
structure = PdbStructure(pdb_file)
topology = openmm_app.PDBFile(structure).getTopology()
with io.StringIO() as f:
openmm_app.PDBFile.writeFile(topology, pos, f)
return f.getvalue()
def overwrite_b_factors(pdb_str: str, bfactors: np.ndarray) -> str:
"""Overwrites the B-factors in pdb_str with contents of bfactors array.
Args:
pdb_str: An input PDB string.
bfactors: A numpy array with shape [1, n_residues, 37]. We assume that the
B-factors are per residue; i.e. that the nonzero entries are identical in
[0, i, :].
Returns:
A new PDB string with the B-factors replaced.
"""
if bfactors.shape[-1] != residue_constants.atom_type_num:
raise ValueError(
f'Invalid final dimension size for bfactors: {bfactors.shape[-1]}.')
parser = PDB.PDBParser()
handle = io.StringIO(pdb_str)
structure = parser.get_structure('', handle)
curr_resid = ('', '', '')
idx = -1
for atom in structure.get_atoms():
atom_resid = atom.parent.get_id()
if atom_resid != curr_resid:
idx += 1
if idx >= bfactors.shape[0]:
raise ValueError('Index into bfactors exceeds number of residues. '
'B-factors shape: {shape}, idx: {idx}.')
curr_resid = atom_resid
atom.bfactor = bfactors[idx, residue_constants.atom_order['CA']]
new_pdb = io.StringIO()
pdb_io = PDB.PDBIO()
pdb_io.set_structure(structure)
pdb_io.save(new_pdb)
return new_pdb.getvalue()
def assert_equal_nonterminal_atom_types(
atom_mask: np.ndarray, ref_atom_mask: np.ndarray):
"""Checks that pre- and post-minimized proteins have same atom set."""
# Ignore any terminal OXT atoms which may have been added by minimization.
oxt = residue_constants.atom_order['OXT']
no_oxt_mask = np.ones(shape=atom_mask.shape, dtype=np.bool)
no_oxt_mask[..., oxt] = False
np.testing.assert_almost_equal(ref_atom_mask[no_oxt_mask],
atom_mask[no_oxt_mask])
alphafold/relax/utils_test.py 0 → 100644
View file @ 1109480e
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for utils."""
import os
from absl.testing import absltest
import numpy as np
from alphafold.common import protein
from alphafold.relax import utils
# Internal import (7716).
class UtilsTest(absltest.TestCase):
def test_overwrite_b_factors(self):
testdir = os.path.join(
absltest.get_default_test_srcdir(),
'alphafold/relax/testdata/'
'multiple_disulfides_target.pdb')
with open(testdir) as f:
test_pdb = f.read()
n_residues = 191
bfactors = np.stack([np.arange(0, n_residues)] * 37, axis=-1)
output_pdb = utils.overwrite_b_factors(test_pdb, bfactors)
# Check that the atom lines are unchanged apart from the B-factors.
atom_lines_original = [l for l in test_pdb.split('\n') if l[:4] == ('ATOM')]
atom_lines_new = [l for l in output_pdb.split('\n') if l[:4] == ('ATOM')]
for line_original, line_new in zip(atom_lines_original, atom_lines_new):
self.assertEqual(line_original[:60].strip(), line_new[:60].strip())
self.assertEqual(line_original[66:].strip(), line_new[66:].strip())
# Check B-factors are correctly set for all atoms present.
as_protein = protein.from_pdb_string(output_pdb)
np.testing.assert_almost_equal(
np.where(as_protein.atom_mask > 0, as_protein.b_factors, 0),
np.where(as_protein.atom_mask > 0, bfactors, 0))
if __name__ == '__main__':
absltest.main()
docker/Dockerfile 0 → 100644
View file @ 1109480e
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
ARG CUDA=11.0
FROM nvidia/cuda:${CUDA}-base
# FROM directive resets ARGS, so we specify again (the value is retained if
# previously set).
ARG CUDA
# Use bash to support string substitution.
SHELL ["/bin/bash", "-c"]
RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
build-essential \
cmake \
cuda-command-line-tools-${CUDA/./-} \
git \
hmmer \
kalign \
tzdata \
wget \
&& rm -rf /var/lib/apt/lists/*
# Compile HHsuite from source.
RUN git clone --branch v3.3.0 https://github.com/soedinglab/hh-suite.git /tmp/hh-suite \
&& mkdir /tmp/hh-suite/build
WORKDIR /tmp/hh-suite/build
RUN cmake -DCMAKE_INSTALL_PREFIX=/opt/hhsuite .. \
&& make -j 4 && make install \
&& ln -s /opt/hhsuite/bin/* /usr/bin \
&& rm -rf /tmp/hh-suite
# Install Miniconda package manger.
RUN wget -q -P /tmp \
https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh \
&& bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \
&& rm /tmp/Miniconda3-latest-Linux-x86_64.sh
# Install conda packages.
ENV PATH="/opt/conda/bin:$PATH"
RUN conda update -qy conda \
&& conda install -y -c conda-forge \
openmm=7.5.1 \
cudatoolkit==${CUDA}.3 \
pdbfixer \
pip
COPY . /app/alphafold
RUN wget -q -P /app/alphafold/alphafold/common/ \
https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
# Install pip packages.
RUN pip3 install --upgrade pip \
&& pip3 install -r /app/alphafold/requirements.txt \
&& pip3 install --upgrade jax jaxlib==0.1.69+cuda${CUDA/./} -f \
https://storage.googleapis.com/jax-releases/jax_releases.html
# Apply OpenMM patch.
WORKDIR /opt/conda/lib/python3.8/site-packages
RUN patch -p0 < /app/alphafold/docker/openmm.patch
# We need to run `ldconfig` first to ensure GPUs are visible, due to some quirk
# with Debian. See https://github.com/NVIDIA/nvidia-docker/issues/1399 for
# details.
# ENTRYPOINT does not support easily running multiple commands, so instead we
# write a shell script to wrap them up.
WORKDIR /app/alphafold
RUN echo $'#!/bin/bash\n\
ldconfig\n\
python /app/alphafold/run_alphafold.py "$@"' > /app/run_alphafold.sh \
&& chmod +x /app/run_alphafold.sh
ENTRYPOINT ["/app/run_alphafold.sh"]
docker/openmm.patch 0 → 100644
View file @ 1109480e
Index: simtk/openmm/app/topology.py
===================================================================
--- simtk.orig/openmm/app/topology.py
+++ simtk/openmm/app/topology.py
@@ -356,19 +356,35 @@
def isCyx(res):
names = [atom.name for atom in res._atoms]
return 'SG' in names and 'HG' not in names
+ # This function is used to prevent multiple di-sulfide bonds from being
+ # assigned to a given atom. This is a DeepMind modification.
+ def isDisulfideBonded(atom):
+ for b in self._bonds:
+ if (atom in b and b[0].name == 'SG' and
+ b[1].name == 'SG'):
+ return True
+
+ return False
cyx = [res for res in self.residues() if res.name == 'CYS' and isCyx(res)]
atomNames = [[atom.name for atom in res._atoms] for res in cyx]
for i in range(len(cyx)):
sg1 = cyx[i]._atoms[atomNames[i].index('SG')]
pos1 = positions[sg1.index]
+ candidate_distance, candidate_atom = 0.3*nanometers, None
for j in range(i):
sg2 = cyx[j]._atoms[atomNames[j].index('SG')]
pos2 = positions[sg2.index]
delta = [x-y for (x,y) in zip(pos1, pos2)]
distance = sqrt(delta[0]*delta[0] + delta[1]*delta[1] + delta[2]*delta[2])
- if distance < 0.3*nanometers:
- self.addBond(sg1, sg2)
+ if distance < candidate_distance and not isDisulfideBonded(sg2):
+ candidate_distance = distance
+ candidate_atom = sg2
+ # Assign bond to closest pair.
+ if candidate_atom:
+ self.addBond(sg1, candidate_atom)
+
+
class Chain(object):
"""A Chain object represents a chain within a Topology."""
docker/requirements.txt 0 → 100644
View file @ 1109480e
# Dependencies necessary to execute run_docker.py
absl-py==0.13.0
docker==5.0.0
docker/run_docker.py 0 → 100644
View file @ 1109480e
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Docker launch script for Alphafold docker image."""
import os
import signal
from typing import Tuple
from absl import app
from absl import flags
from absl import logging
import docker
from docker import types
#### USER CONFIGURATION ####
# Set to target of scripts/download_all_databases.sh
DOWNLOAD_DIR = 'SET ME'
# Name of the AlphaFold Docker image.
docker_image_name = 'alphafold'
# Path to a directory that will store the results.
output_dir = '/tmp/alphafold'
# Names of models to use.
model_names = [
'model_1',
'model_2',
'model_3',
'model_4',
'model_5',
]
# You can individually override the following paths if you have placed the
# data in locations other than the DOWNLOAD_DIR.
# Path to directory of supporting data, contains 'params' dir.
data_dir = DOWNLOAD_DIR
# Path to the Uniref90 database for use by JackHMMER.
uniref90_database_path = os.path.join(
DOWNLOAD_DIR, 'uniref90', 'uniref90.fasta')
# Path to the MGnify database for use by JackHMMER.
mgnify_database_path = os.path.join(
DOWNLOAD_DIR, 'mgnify', 'mgy_clusters.fa')
# Path to the BFD database for use by HHblits.
bfd_database_path = os.path.join(
DOWNLOAD_DIR, 'bfd',
'bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt')
# Path to the Uniclust30 database for use by HHblits.
uniclust30_database_path = os.path.join(
DOWNLOAD_DIR, 'uniclust30', 'uniclust30_2018_08', 'uniclust30_2018_08')
# Path to the PDB70 database for use by HHsearch.
pdb70_database_path = os.path.join(DOWNLOAD_DIR, 'pdb70', 'pdb70')
# Path to a directory with template mmCIF structures, each named <pdb_id>.cif')
template_mmcif_dir = os.path.join(DOWNLOAD_DIR, 'pdb_mmcif', 'mmcif_files')
# Path to a file mapping obsolete PDB IDs to their replacements.
obsolete_pdbs_path = os.path.join(DOWNLOAD_DIR, 'pdb_mmcif', 'obsolete.dat')
#### END OF USER CONFIGURATION ####
flags.DEFINE_bool('use_gpu', True, 'Enable NVIDIA runtime to run with GPUs.')
flags.DEFINE_string('gpu_devices', 'all', 'Comma separated list of devices to '
'pass to NVIDIA_VISIBLE_DEVICES.')
flags.DEFINE_list('fasta_paths', None, 'Paths to FASTA files, each containing '
'one sequence. Paths should be separated by commas. '
'All FASTA paths must have a unique basename as the '
'basename is used to name the output directories for '
'each prediction.')
flags.DEFINE_string('max_template_date', None, 'Maximum template release date '
'to consider (ISO-8601 format - i.e. YYYY-MM-DD). '
'Important if folding historical test sets.')
flags.DEFINE_enum('preset', 'full_dbs',
['full_dbs', 'casp14'],
'Choose preset model configuration - no ensembling with '
'uniref90 + bfd + uniclust30 (full_dbs), or '
'8 model ensemblings with uniref90 + bfd + uniclust30 '
'(casp14).')
flags.DEFINE_boolean('benchmark', False, 'Run multiple JAX model evaluations '
'to obtain a timing that excludes the compilation time, '
'which should be more indicative of the time required for '
'inferencing many proteins.')
FLAGS = flags.FLAGS
_ROOT_MOUNT_DIRECTORY = '/mnt/'
def _create_mount(mount_name: str, path: str) -> Tuple[types.Mount, str]:
path = os.path.abspath(path)
source_path = os.path.dirname(path)
target_path = os.path.join(_ROOT_MOUNT_DIRECTORY, mount_name)
logging.info('Mounting %s -> %s', source_path, target_path)
mount = types.Mount(target_path, source_path, type='bind', read_only=True)
return mount, os.path.join(target_path, os.path.basename(path))
def main(argv):
if len(argv) > 1:
raise app.UsageError('Too many command-line arguments.')
mounts = []
command_args = []
# Mount each fasta path as a unique target directory.
target_fasta_paths = []
for i, fasta_path in enumerate(FLAGS.fasta_paths):
mount, target_path = _create_mount(f'fasta_path_{i}', fasta_path)
mounts.append(mount)
target_fasta_paths.append(target_path)
command_args.append(f'--fasta_paths={",".join(target_fasta_paths)}')
for name, path in [('uniref90_database_path', uniref90_database_path),
('mgnify_database_path', mgnify_database_path),
('uniclust30_database_path', uniclust30_database_path),
('bfd_database_path', bfd_database_path),
('pdb70_database_path', pdb70_database_path),
('data_dir', data_dir),
('template_mmcif_dir', template_mmcif_dir),
('obsolete_pdbs_path', obsolete_pdbs_path)]:
if path:
mount, target_path = _create_mount(name, path)
mounts.append(mount)
command_args.append(f'--{name}={target_path}')
output_target_path = os.path.join(_ROOT_MOUNT_DIRECTORY, 'output')
mounts.append(types.Mount(output_target_path, output_dir, type='bind'))
command_args.extend([
f'--output_dir={output_target_path}',
f'--model_names={",".join(model_names)}',
f'--max_template_date={FLAGS.max_template_date}',
f'--preset={FLAGS.preset}',
f'--benchmark={FLAGS.benchmark}',
'--logtostderr',
])
client = docker.from_env()
container = client.containers.run(
image=docker_image_name,
command=command_args,
runtime='nvidia' if FLAGS.use_gpu else None,
remove=True,
detach=True,
mounts=mounts,
environment={
'NVIDIA_VISIBLE_DEVICES': FLAGS.gpu_devices,
# The following flags allow us to make predictions on proteins that
# would typically be too long to fit into GPU memory.
'TF_FORCE_UNIFIED_MEMORY': '1',
'XLA_PYTHON_CLIENT_MEM_FRACTION': '4.0',
})
# Add signal handler to ensure CTRL+C also stops the running container.
signal.signal(signal.SIGINT,
lambda unused_sig, unused_frame: container.kill())
for line in container.logs(stream=True):
logging.info(line.strip().decode('utf-8'))
if __name__ == '__main__':
flags.mark_flags_as_required([
'fasta_paths',
'max_template_date',
])
app.run(main)
requirements.txt 0 → 100644
View file @ 1109480e
absl-py==0.13.0
biopython==1.79
chex==0.0.7
dm-haiku==0.0.4
dm-tree==0.1.6
docker==5.0.0
immutabledict==2.0.0
jax==0.2.14
ml-collections==0.1.0
numpy==1.19.5
scipy==1.7.0
tensorflow==2.5.0
run_alphafold.py 0 → 100644
View file @ 1109480e
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Full AlphaFold protein structure prediction script."""
import json
import os
import pathlib
import pickle
import random
import sys
import time
from typing import Dict
from absl import app
from absl import flags
from absl import logging
import numpy as np
from alphafold.common import protein
from alphafold.data import pipeline
from alphafold.data import templates
from alphafold.model import data
from alphafold.model import config
from alphafold.model import model
from alphafold.relax import relax
# Internal import (7716).
flags.DEFINE_list('fasta_paths', None, 'Paths to FASTA files, each containing '
'one sequence. Paths should be separated by commas. '
'All FASTA paths must have a unique basename as the '
'basename is used to name the output directories for '
'each prediction.')
flags.DEFINE_string('output_dir', None, 'Path to a directory that will '
'store the results.')
flags.DEFINE_list('model_names', None, 'Names of models to use.')
flags.DEFINE_string('data_dir', None, 'Path to directory of supporting data.')
flags.DEFINE_string('jackhmmer_binary_path', '/usr/bin/jackhmmer',
'Path to the JackHMMER executable.')
flags.DEFINE_string('hhblits_binary_path', '/usr/bin/hhblits',
'Path to the HHblits executable.')
flags.DEFINE_string('hhsearch_binary_path', '/usr/bin/hhsearch',
'Path to the HHsearch executable.')
flags.DEFINE_string('kalign_binary_path', '/usr/bin/kalign',
'Path to the Kalign executable.')
flags.DEFINE_string('uniref90_database_path', None, 'Path to the Uniref90 '
'database for use by JackHMMER.')
flags.DEFINE_string('mgnify_database_path', None, 'Path to the MGnify '
'database for use by JackHMMER.')
flags.DEFINE_string('bfd_database_path', None, 'Path to the BFD '
'database for use by HHblits.')
flags.DEFINE_string('uniclust30_database_path', None, 'Path to the Uniclust30 '
'database for use by HHblits.')
flags.DEFINE_string('pdb70_database_path', None, 'Path to the PDB70 '
'database for use by HHsearch.')
flags.DEFINE_string('template_mmcif_dir', None, 'Path to a directory with '
'template mmCIF structures, each named <pdb_id>.cif')
flags.DEFINE_string('max_template_date', None, 'Maximum template release date '
'to consider. Important if folding historical test sets.')
flags.DEFINE_string('obsolete_pdbs_path', None, 'Path to file containing a '
'mapping from obsolete PDB IDs to the PDB IDs of their '
'replacements.')
flags.DEFINE_enum('preset', 'full_dbs', ['full_dbs', 'casp14'],
'Choose preset model configuration - no ensembling '
'(full_dbs) or 8 model ensemblings (casp14).')
flags.DEFINE_boolean('benchmark', False, 'Run multiple JAX model evaluations '
'to obtain a timing that excludes the compilation time, '
'which should be more indicative of the time required for '
'inferencing many proteins.')
flags.DEFINE_integer('random_seed', None, 'The random seed for the data '
'pipeline. By default, this is randomly generated. Note '
'that even if this is set, Alphafold may still not be '
'deterministic, because processes like GPU inference are '
'nondeterministic.')
FLAGS = flags.FLAGS
MAX_TEMPLATE_HITS = 20
RELAX_MAX_ITERATIONS = 0
RELAX_ENERGY_TOLERANCE = 2.39
RELAX_STIFFNESS = 10.0
RELAX_EXCLUDE_RESIDUES = []
RELAX_MAX_OUTER_ITERATIONS = 20
def predict_structure(
fasta_path: str,
fasta_name: str,
output_dir_base: str,
data_pipeline: pipeline.DataPipeline,
model_runners: Dict[str, model.RunModel],
amber_relaxer: relax.AmberRelaxation,
benchmark: bool,
random_seed: int):
"""Predicts structure using AlphaFold for the given sequence."""
timings = {}
output_dir = os.path.join(output_dir_base, fasta_name)
if not os.path.exists(output_dir):
os.makedirs(output_dir)
msa_output_dir = os.path.join(output_dir, 'msas')
if not os.path.exists(msa_output_dir):
os.makedirs(msa_output_dir)
# Get features.
t_0 = time.time()
feature_dict = data_pipeline.process(
input_fasta_path=fasta_path,
msa_output_dir=msa_output_dir)
timings['features'] = time.time() - t_0
# Write out features as a pickled dictionary.
features_output_path = os.path.join(output_dir, 'features.pkl')
with open(features_output_path, 'wb') as f:
pickle.dump(feature_dict, f, protocol=4)
relaxed_pdbs = {}
plddts = {}
# Run the models.
for model_name, model_runner in model_runners.items():
logging.info('Running model %s', model_name)
t_0 = time.time()
processed_feature_dict = model_runner.process_features(
feature_dict, random_seed=random_seed)
timings[f'process_features_{model_name}'] = time.time() - t_0
t_0 = time.time()
prediction_result = model_runner.predict(processed_feature_dict)
t_diff = time.time() - t_0
timings[f'predict_and_compile_{model_name}'] = t_diff
logging.info(
'Total JAX model %s predict time (includes compilation time, see --benchmark): %.0f?',
model_name, t_diff)
if benchmark:
t_0 = time.time()
model_runner.predict(processed_feature_dict)
timings[f'predict_benchmark_{model_name}'] = time.time() - t_0
# Get mean pLDDT confidence metric.
plddts[model_name] = np.mean(prediction_result['plddt'])
# Save the model outputs.
result_output_path = os.path.join(output_dir, f'result_{model_name}.pkl')
with open(result_output_path, 'wb') as f:
pickle.dump(prediction_result, f, protocol=4)
unrelaxed_protein = protein.from_prediction(processed_feature_dict,
prediction_result)
unrelaxed_pdb_path = os.path.join(output_dir, f'unrelaxed_{model_name}.pdb')
with open(unrelaxed_pdb_path, 'w') as f:
f.write(protein.to_pdb(unrelaxed_protein))
# Relax the prediction.
t_0 = time.time()
relaxed_pdb_str, _, _ = amber_relaxer.process(prot=unrelaxed_protein)
timings[f'relax_{model_name}'] = time.time() - t_0
relaxed_pdbs[model_name] = relaxed_pdb_str
# Save the relaxed PDB.
relaxed_output_path = os.path.join(output_dir, f'relaxed_{model_name}.pdb')
with open(relaxed_output_path, 'w') as f:
f.write(relaxed_pdb_str)
# Rank by pLDDT and write out relaxed PDBs in rank order.
ranked_order = []
for idx, (model_name, _) in enumerate(
sorted(plddts.items(), key=lambda x: x[1], reverse=True)):
ranked_order.append(model_name)
ranked_output_path = os.path.join(output_dir, f'ranked_{idx}.pdb')
with open(ranked_output_path, 'w') as f:
f.write(relaxed_pdbs[model_name])
ranking_output_path = os.path.join(output_dir, 'ranking_debug.json')
with open(ranking_output_path, 'w') as f:
f.write(json.dumps({'plddts': plddts, 'order': ranked_order}, indent=4))
logging.info('Final timings for %s: %s', fasta_name, timings)
timings_output_path = os.path.join(output_dir, 'timings.json')
with open(timings_output_path, 'w') as f:
f.write(json.dumps(timings, indent=4))
def main(argv):
if len(argv) > 1:
raise app.UsageError('Too many command-line arguments.')
if FLAGS.preset == 'full_dbs':
num_ensemble = 1
elif FLAGS.preset == 'casp14':
num_ensemble = 8
# Check for duplicate FASTA file names.
fasta_names = [pathlib.Path(p).stem for p in FLAGS.fasta_paths]
if len(fasta_names) != len(set(fasta_names)):
raise ValueError('All FASTA paths must have a unique basename.')
template_featurizer = templates.TemplateHitFeaturizer(
mmcif_dir=FLAGS.template_mmcif_dir,
max_template_date=FLAGS.max_template_date,
max_hits=MAX_TEMPLATE_HITS,
kalign_binary_path=FLAGS.kalign_binary_path,
release_dates_path=None,
obsolete_pdbs_path=FLAGS.obsolete_pdbs_path)
data_pipeline = pipeline.DataPipeline(
jackhmmer_binary_path=FLAGS.jackhmmer_binary_path,
hhblits_binary_path=FLAGS.hhblits_binary_path,
hhsearch_binary_path=FLAGS.hhsearch_binary_path,
uniref90_database_path=FLAGS.uniref90_database_path,
mgnify_database_path=FLAGS.mgnify_database_path,
bfd_database_path=FLAGS.bfd_database_path,
uniclust30_database_path=FLAGS.uniclust30_database_path,
pdb70_database_path=FLAGS.pdb70_database_path,
template_featurizer=template_featurizer)
model_runners = {}
for model_name in FLAGS.model_names:
model_config = config.model_config(model_name)
model_config.data.eval.num_ensemble = num_ensemble
model_params = data.get_model_haiku_params(
model_name=model_name, data_dir=FLAGS.data_dir)
model_runner = model.RunModel(model_config, model_params)
model_runners[model_name] = model_runner
logging.info('Have %d models: %s', len(model_runners),
list(model_runners.keys()))
amber_relaxer = relax.AmberRelaxation(
max_iterations=RELAX_MAX_ITERATIONS,
tolerance=RELAX_ENERGY_TOLERANCE,
stiffness=RELAX_STIFFNESS,
exclude_residues=RELAX_EXCLUDE_RESIDUES,
max_outer_iterations=RELAX_MAX_OUTER_ITERATIONS)
random_seed = FLAGS.random_seed
if random_seed is None:
random_seed = random.randrange(sys.maxsize)
logging.info('Using random seed %d for the data pipeline', random_seed)
# Predict structure for each of the sequences.
for fasta_path, fasta_name in zip(FLAGS.fasta_paths, fasta_names):
predict_structure(
fasta_path=fasta_path,
fasta_name=fasta_name,
output_dir_base=FLAGS.output_dir,
data_pipeline=data_pipeline,
model_runners=model_runners,
amber_relaxer=amber_relaxer,
benchmark=FLAGS.benchmark,
random_seed=random_seed)
if __name__ == '__main__':
flags.mark_flags_as_required([
'fasta_paths',
'output_dir',
'model_names',
'data_dir',
'preset',
'uniref90_database_path',
'mgnify_database_path',
'uniclust30_database_path',
'bfd_database_path',
'pdb70_database_path',
'template_mmcif_dir',
'max_template_date',
'obsolete_pdbs_path',
])
app.run(main)
run_alphafold_test.py 0 → 100644
View file @ 1109480e
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for run_alphafold."""
import os
from absl.testing import absltest
from absl.testing import parameterized
import mock
import numpy as np
import run_alphafold
# Internal import (7716).
class RunAlphafoldTest(parameterized.TestCase):
def test_end_to_end(self):
data_pipeline_mock = mock.Mock()
model_runner_mock = mock.Mock()
amber_relaxer_mock = mock.Mock()
data_pipeline_mock.process.return_value = {}
model_runner_mock.process_features.return_value = {
'aatype': np.zeros((12, 10), dtype=np.int32),
'residue_index': np.tile(np.arange(10, dtype=np.int32)[None], (12, 1)),
}
model_runner_mock.predict.return_value = {
'structure_module': {
'final_atom_positions': np.zeros((10, 37, 3)),
'final_atom_mask': np.ones((10, 37)),
},
'predicted_lddt': {
'logits': np.ones((10, 50)),
},
'plddt': np.zeros(10),
'ptm': np.array(0.),
'aligned_confidence_probs': np.zeros((10, 10, 50)),
'predicted_aligned_error': np.zeros((10, 10)),
'max_predicted_aligned_error': np.array(0.),
}
amber_relaxer_mock.process.return_value = ('RELAXED', None, None)
fasta_path = os.path.join(absltest.get_default_test_tmpdir(),
'target.fasta')
with open(fasta_path, 'wt') as f:
f.write('>A\nAAAAAAAAAAAAA')
fasta_name = 'test'
out_dir = absltest.get_default_test_tmpdir()
run_alphafold.predict_structure(
fasta_path=fasta_path,
fasta_name=fasta_name,
output_dir_base=out_dir,
data_pipeline=data_pipeline_mock,
model_runners={'model1': model_runner_mock},
amber_relaxer=amber_relaxer_mock,
benchmark=False,
random_seed=0)
if __name__ == '__main__':
absltest.main()
scripts/download_all_data.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips all required data for AlphaFold.
#
# Usage: bash download_all_data.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v rsync &> /dev/null ; then
echo "Error: rsync could not be found. Please install rsync."
exit
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
DOWNLOAD_DIR="$1"
SCRIPT_DIR="$(dirname "$(realpath "$0")")"
echo "Downloading AlphaFold parameters..."
bash "${SCRIPT_DIR}/download_alphafold_params.sh" "${DOWNLOAD_DIR}"
echo "Downloading BFD..."
bash "${SCRIPT_DIR}/download_bfd.sh" "${DOWNLOAD_DIR}"
echo "Downloading MGnify..."
bash "${SCRIPT_DIR}/download_mgnify.sh" "${DOWNLOAD_DIR}"
echo "Downloading PDB70..."
bash "${SCRIPT_DIR}/download_pdb70.sh" "${DOWNLOAD_DIR}"
echo "Downloading PDB mmCIF files..."
bash "${SCRIPT_DIR}/download_pdb_mmcif.sh" "${DOWNLOAD_DIR}"
echo "Downloading Uniclust30..."
bash "${SCRIPT_DIR}/download_uniclust30.sh" "${DOWNLOAD_DIR}"
echo "Downloading Uniref90..."
bash "${SCRIPT_DIR}/download_uniref90.sh" "${DOWNLOAD_DIR}"
echo "All data downloaded."
scripts/download_alphafold_params.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the AlphaFold parameters.
#
# Usage: bash download_alphafold_params.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/params"
SOURCE_URL="https://storage.googleapis.com/alphafold/alphafold_params_2021-07-14.tar"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}" --preserve-permissions
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_bfd.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the BFD database for AlphaFold.
#
# Usage: bash download_bfd.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/bfd"
SOURCE_URL="https://bfd.mmseqs.com/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt.tar.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}"
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_mgnify.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the MGnify database for AlphaFold.
#
# Usage: bash download_mgnify.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/mgnify"
SOURCE_URL="ftp://ftp.ebi.ac.uk/pub/databases/metagenomics/peptide_database/2018_12/mgy_clusters.fa.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
pushd "${ROOT_DIR}"
gunzip "${ROOT_DIR}/${BASENAME}"
popd
scripts/download_pdb70.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the PDB70 database for AlphaFold.
#
# Usage: bash download_pdb70.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/pdb70"
SOURCE_URL="http://wwwuser.gwdg.de/~compbiol/data/hhsuite/databases/hhsuite_dbs/old-releases/pdb70_from_mmcif_200401.tar.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}"
rm "${ROOT_DIR}/${BASENAME}"
scripts/download_pdb_mmcif.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads, unzips and flattens the PDB database for AlphaFold.
#
# Usage: bash download_pdb_mmcif.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
if ! command -v rsync &> /dev/null ; then
echo "Error: rsync could not be found. Please install rsync."
exit
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/pdb_mmcif"
RAW_DIR="${ROOT_DIR}/raw"
MMCIF_DIR="${ROOT_DIR}/mmcif_files"
echo "Running rsync to fetch all mmCIF files (note that the rsync progress estimate might be inaccurate)..."
mkdir --parents "${RAW_DIR}"
rsync --recursive --links --perms --times --compress --info=progress2 --delete --port=33444 \
rsync.rcsb.org::ftp_data/structures/divided/mmCIF/ \
"${RAW_DIR}"
echo "Unzipping all mmCIF files..."
find "${RAW_DIR}/" -type f -iname "*.gz" -exec gunzip {} +
echo "Flattening all mmCIF files..."
mkdir --parents "${MMCIF_DIR}"
find "${RAW_DIR}" -type d -empty -delete # Delete empty directories.
for subdir in "${RAW_DIR}"/*; do
mv "${subdir}/"*.cif "${MMCIF_DIR}"
done
# Delete empty download directory structure.
find "${RAW_DIR}" -type d -empty -delete
aria2c "ftp://ftp.wwpdb.org/pub/pdb/data/status/obsolete.dat" --dir="${ROOT_DIR}"
scripts/download_uniclust30.sh 0 → 100755
View file @ 1109480e
#!/bin/bash
#
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Downloads and unzips the Uniclust30 database for AlphaFold.
#
# Usage: bash download_uniclust30.sh /path/to/download/directory
set -e
if [[ $# -eq 0 ]]; then
echo "Error: download directory must be provided as an input argument."
exit 1
fi
if ! command -v aria2c &> /dev/null ; then
echo "Error: aria2c could not be found. Please install aria2c (sudo apt install aria2)."
exit
fi
DOWNLOAD_DIR="$1"
ROOT_DIR="${DOWNLOAD_DIR}/uniclust30"
SOURCE_URL="http://wwwuser.gwdg.de/~compbiol/uniclust/2018_08/uniclust30_2018_08_hhsuite.tar.gz"
BASENAME=$(basename "${SOURCE_URL}")
mkdir --parents "${ROOT_DIR}"
aria2c "${SOURCE_URL}" --dir="${ROOT_DIR}"
tar --extract --verbose --file="${ROOT_DIR}/${BASENAME}" \
--directory="${ROOT_DIR}"
rm "${ROOT_DIR}/${BASENAME}"
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