EXPDTA ABIpro_TS1-scwrl MODEL 1 REMARK 44 REMARK 44 model 1 is called ABIpro_TS1-scwrl ATOM 1 N MET A 1 1.325 -0.523 1.298 1.00 0.00 ATOM 2 CA MET A 1 1.513 0.026 -0.029 1.00 0.00 ATOM 3 CB MET A 1 0.168 0.175 -0.743 1.00 0.00 ATOM 4 CG MET A 1 -0.503 -1.146 -1.083 1.00 0.00 ATOM 5 SD MET A 1 -2.080 -0.927 -1.930 1.00 0.00 ATOM 6 CE MET A 1 -2.625 -2.627 -2.076 1.00 0.00 ATOM 7 O MET A 1 2.294 2.045 -1.077 1.00 0.00 ATOM 8 C MET A 1 2.167 1.399 -0.023 1.00 0.00 ATOM 9 N ASP A 2 2.567 1.858 1.163 1.00 0.00 ATOM 10 CA ASP A 2 3.222 3.149 1.271 1.00 0.00 ATOM 11 CB ASP A 2 3.436 3.520 2.740 1.00 0.00 ATOM 12 CG ASP A 2 2.145 3.898 3.439 1.00 0.00 ATOM 13 OD1 ASP A 2 1.123 4.078 2.744 1.00 0.00 ATOM 14 OD2 ASP A 2 2.155 4.013 4.683 1.00 0.00 ATOM 15 O ASP A 2 5.288 2.150 0.376 1.00 0.00 ATOM 16 C ASP A 2 4.642 3.183 0.570 1.00 0.00 ATOM 17 N ALA A 3 5.080 4.396 0.235 1.00 0.00 ATOM 18 CA ALA A 3 6.384 4.607 -0.395 1.00 0.00 ATOM 19 CB ALA A 3 6.638 6.092 -0.604 1.00 0.00 ATOM 20 O ALA A 3 8.347 3.320 0.031 1.00 0.00 ATOM 21 C ALA A 3 7.462 4.036 0.505 1.00 0.00 ATOM 22 N LYS A 4 7.366 4.296 1.806 1.00 0.00 ATOM 23 CA LYS A 4 8.347 3.798 2.763 1.00 0.00 ATOM 24 CB LYS A 4 7.885 4.072 4.196 1.00 0.00 ATOM 25 CG LYS A 4 8.874 3.630 5.262 1.00 0.00 ATOM 26 CD LYS A 4 8.375 3.976 6.655 1.00 0.00 ATOM 27 CE LYS A 4 9.347 3.503 7.723 1.00 0.00 ATOM 28 NZ LYS A 4 8.884 3.858 9.093 1.00 0.00 ATOM 29 O LYS A 4 9.536 1.772 2.133 1.00 0.00 ATOM 30 C LYS A 4 8.478 2.269 2.525 1.00 0.00 ATOM 31 N PHE A 5 7.385 1.547 2.754 1.00 0.00 ATOM 32 CA PHE A 5 7.380 0.095 2.614 1.00 0.00 ATOM 33 CB PHE A 5 5.971 -0.460 2.833 1.00 0.00 ATOM 34 CG PHE A 5 5.581 -0.571 4.279 1.00 0.00 ATOM 35 CD1 PHE A 5 4.790 0.397 4.874 1.00 0.00 ATOM 36 CD2 PHE A 5 6.005 -1.643 5.045 1.00 0.00 ATOM 37 CE1 PHE A 5 4.432 0.294 6.205 1.00 0.00 ATOM 38 CE2 PHE A 5 5.647 -1.745 6.376 1.00 0.00 ATOM 39 CZ PHE A 5 4.863 -0.783 6.956 1.00 0.00 ATOM 40 O PHE A 5 8.731 -1.195 1.134 1.00 0.00 ATOM 41 C PHE A 5 7.840 -0.347 1.231 1.00 0.00 ATOM 42 N LEU A 6 7.298 0.251 0.175 1.00 0.00 ATOM 43 CA LEU A 6 7.679 -0.103 -1.188 1.00 0.00 ATOM 44 CB LEU A 6 6.905 0.746 -2.198 1.00 0.00 ATOM 45 CG LEU A 6 5.406 0.464 -2.314 1.00 0.00 ATOM 46 CD1 LEU A 6 4.733 1.492 -3.211 1.00 0.00 ATOM 47 CD2 LEU A 6 5.163 -0.915 -2.907 1.00 0.00 ATOM 48 O LEU A 6 9.804 -0.653 -2.191 1.00 0.00 ATOM 49 C LEU A 6 9.170 0.105 -1.485 1.00 0.00 ATOM 50 N GLU A 7 9.733 1.129 -0.909 1.00 0.00 ATOM 51 CA GLU A 7 11.181 1.390 -1.109 1.00 0.00 ATOM 52 CB GLU A 7 11.634 2.577 -0.257 1.00 0.00 ATOM 53 CG GLU A 7 13.101 2.938 -0.425 1.00 0.00 ATOM 54 CD GLU A 7 13.525 4.085 0.471 1.00 0.00 ATOM 55 OE1 GLU A 7 12.667 4.609 1.211 1.00 0.00 ATOM 56 OE2 GLU A 7 14.716 4.460 0.432 1.00 0.00 ATOM 57 O GLU A 7 12.657 -0.527 -1.437 1.00 0.00 ATOM 58 C GLU A 7 11.899 0.062 -0.663 1.00 0.00 ATOM 59 N ILE A 8 11.641 -0.377 0.566 1.00 0.00 ATOM 60 CA ILE A 8 12.292 -1.564 1.110 1.00 0.00 ATOM 61 CB ILE A 8 11.729 -1.932 2.495 1.00 0.00 ATOM 62 CG1 ILE A 8 12.113 -0.869 3.527 1.00 0.00 ATOM 63 CG2 ILE A 8 12.281 -3.272 2.956 1.00 0.00 ATOM 64 CD1 ILE A 8 11.381 -1.003 4.844 1.00 0.00 ATOM 65 O ILE A 8 13.071 -3.414 -0.194 1.00 0.00 ATOM 66 C ILE A 8 12.091 -2.773 0.195 1.00 0.00 ATOM 67 N LEU A 9 10.849 -3.055 -0.188 1.00 0.00 ATOM 68 CA LEU A 9 10.551 -4.190 -1.053 1.00 0.00 ATOM 69 CB LEU A 9 9.041 -4.420 -1.134 1.00 0.00 ATOM 70 CG LEU A 9 8.346 -4.829 0.167 1.00 0.00 ATOM 71 CD1 LEU A 9 6.840 -4.910 -0.031 1.00 0.00 ATOM 72 CD2 LEU A 9 8.839 -6.189 0.635 1.00 0.00 ATOM 73 O LEU A 9 10.795 -5.091 -3.290 1.00 0.00 ATOM 74 C LEU A 9 10.999 -4.141 -2.529 1.00 0.00 ATOM 75 N VAL A 10 11.605 -3.014 -2.901 1.00 0.00 ATOM 76 CA VAL A 10 12.152 -2.796 -4.236 1.00 0.00 ATOM 77 CB VAL A 10 12.690 -4.104 -4.846 1.00 0.00 ATOM 78 CG1 VAL A 10 13.169 -3.870 -6.270 1.00 0.00 ATOM 79 CG2 VAL A 10 13.859 -4.632 -4.027 1.00 0.00 ATOM 80 O VAL A 10 11.167 -1.164 -5.539 1.00 0.00 ATOM 81 C VAL A 10 11.035 -2.270 -5.057 1.00 0.00 ATOM 82 N CYS A 11 9.948 -2.966 -5.248 1.00 0.00 ATOM 83 CA CYS A 11 8.842 -2.401 -6.074 1.00 0.00 ATOM 84 CB CYS A 11 7.483 -2.821 -5.510 1.00 0.00 ATOM 85 SG CYS A 11 7.168 -4.601 -5.569 1.00 0.00 ATOM 86 O CYS A 11 7.564 -0.476 -6.692 1.00 0.00 ATOM 87 C CYS A 11 8.629 -0.944 -6.286 1.00 0.00 ATOM 88 N PRO A 12 9.670 -0.167 -5.932 1.00 0.00 ATOM 89 CA PRO A 12 9.612 1.285 -6.101 1.00 0.00 ATOM 90 CB PRO A 12 10.750 1.806 -5.221 1.00 0.00 ATOM 91 CG PRO A 12 11.777 0.724 -5.259 1.00 0.00 ATOM 92 CD PRO A 12 11.017 -0.572 -5.271 1.00 0.00 ATOM 93 O PRO A 12 10.061 0.453 -8.318 1.00 0.00 ATOM 94 C PRO A 12 9.831 1.429 -7.584 1.00 0.00 ATOM 95 N LEU A 13 9.711 2.629 -8.096 1.00 0.00 ATOM 96 CA LEU A 13 9.870 2.996 -9.473 1.00 0.00 ATOM 97 CB LEU A 13 10.806 2.016 -10.184 1.00 0.00 ATOM 98 CG LEU A 13 11.107 2.312 -11.655 1.00 0.00 ATOM 99 CD1 LEU A 13 11.803 3.657 -11.801 1.00 0.00 ATOM 100 CD2 LEU A 13 12.011 1.241 -12.244 1.00 0.00 ATOM 101 O LEU A 13 8.243 3.843 -11.008 1.00 0.00 ATOM 102 C LEU A 13 8.566 2.983 -10.170 1.00 0.00 ATOM 103 N CYS A 14 7.739 1.977 -9.853 1.00 0.00 ATOM 104 CA CYS A 14 6.562 1.689 -10.676 1.00 0.00 ATOM 105 CB CYS A 14 6.618 0.255 -11.207 1.00 0.00 ATOM 106 SG CYS A 14 8.045 -0.096 -12.260 1.00 0.00 ATOM 107 O CYS A 14 5.052 1.489 -8.870 1.00 0.00 ATOM 108 C CYS A 14 5.219 1.793 -10.053 1.00 0.00 ATOM 109 N LYS A 15 4.243 2.233 -10.840 1.00 0.00 ATOM 110 CA LYS A 15 2.864 2.342 -10.378 1.00 0.00 ATOM 111 CB LYS A 15 2.038 3.186 -11.351 1.00 0.00 ATOM 112 CG LYS A 15 2.374 4.668 -11.326 1.00 0.00 ATOM 113 CD LYS A 15 1.457 5.458 -12.245 1.00 0.00 ATOM 114 CE LYS A 15 1.832 6.931 -12.267 1.00 0.00 ATOM 115 NZ LYS A 15 0.936 7.719 -13.158 1.00 0.00 ATOM 116 O LYS A 15 1.306 0.608 -11.050 1.00 0.00 ATOM 117 C LYS A 15 2.121 1.054 -10.234 1.00 0.00 ATOM 118 N GLY A 16 2.435 0.402 -9.103 1.00 0.00 ATOM 119 CA GLY A 16 1.760 -0.827 -8.673 1.00 0.00 ATOM 120 O GLY A 16 -0.216 -1.888 -7.804 1.00 0.00 ATOM 121 C GLY A 16 0.785 -1.413 -7.263 1.00 0.00 ATOM 122 N PRO A 17 0.897 -1.359 -5.926 1.00 0.00 ATOM 123 CA PRO A 17 2.057 -0.807 -5.225 1.00 0.00 ATOM 124 CB PRO A 17 1.446 0.019 -4.092 1.00 0.00 ATOM 125 CG PRO A 17 0.228 -0.743 -3.688 1.00 0.00 ATOM 126 CD PRO A 17 -0.333 -1.331 -4.952 1.00 0.00 ATOM 127 O PRO A 17 3.009 -3.028 -4.538 1.00 0.00 ATOM 128 C PRO A 17 3.222 -1.829 -4.522 1.00 0.00 ATOM 129 N LEU A 18 4.420 -1.358 -4.256 1.00 0.00 ATOM 130 CA LEU A 18 5.545 -2.299 -3.969 1.00 0.00 ATOM 131 CB LEU A 18 6.892 -1.598 -4.159 1.00 0.00 ATOM 132 CG LEU A 18 7.203 -1.101 -5.572 1.00 0.00 ATOM 133 CD1 LEU A 18 8.522 -0.344 -5.597 1.00 0.00 ATOM 134 CD2 LEU A 18 7.307 -2.268 -6.542 1.00 0.00 ATOM 135 O LEU A 18 4.877 -1.639 -1.747 1.00 0.00 ATOM 136 C LEU A 18 5.141 -2.579 -2.505 1.00 0.00 ATOM 137 N VAL A 19 5.185 -3.846 -2.167 1.00 0.00 ATOM 138 CA VAL A 19 5.014 -4.527 -0.910 1.00 0.00 ATOM 139 CB VAL A 19 3.597 -5.115 -0.775 1.00 0.00 ATOM 140 CG1 VAL A 19 3.445 -5.837 0.555 1.00 0.00 ATOM 141 CG2 VAL A 19 2.553 -4.011 -0.845 1.00 0.00 ATOM 142 O VAL A 19 5.991 -6.619 -1.411 1.00 0.00 ATOM 143 C VAL A 19 5.909 -5.681 -0.614 1.00 0.00 ATOM 144 N PHE A 20 6.587 -5.655 0.531 1.00 0.00 ATOM 145 CA PHE A 20 7.491 -6.788 0.824 1.00 0.00 ATOM 146 CB PHE A 20 8.592 -6.358 1.795 1.00 0.00 ATOM 147 CG PHE A 20 9.628 -7.416 2.045 1.00 0.00 ATOM 148 CD1 PHE A 20 10.559 -7.736 1.073 1.00 0.00 ATOM 149 CD2 PHE A 20 9.671 -8.092 3.252 1.00 0.00 ATOM 150 CE1 PHE A 20 11.513 -8.711 1.302 1.00 0.00 ATOM 151 CE2 PHE A 20 10.624 -9.066 3.482 1.00 0.00 ATOM 152 CZ PHE A 20 11.542 -9.376 2.513 1.00 0.00 ATOM 153 O PHE A 20 5.498 -8.042 1.281 1.00 0.00 ATOM 154 C PHE A 20 6.737 -7.970 1.462 1.00 0.00 ATOM 155 N ASP A 21 7.503 -8.931 2.009 1.00 0.00 ATOM 156 CA ASP A 21 6.846 -10.131 2.534 1.00 0.00 ATOM 157 CB ASP A 21 6.833 -11.240 1.480 1.00 0.00 ATOM 158 CG ASP A 21 6.044 -12.456 1.922 1.00 0.00 ATOM 159 OD1 ASP A 21 5.603 -12.485 3.091 1.00 0.00 ATOM 160 OD2 ASP A 21 5.866 -13.380 1.101 1.00 0.00 ATOM 161 O ASP A 21 8.786 -11.087 3.564 1.00 0.00 ATOM 162 C ASP A 21 7.847 -10.297 3.687 1.00 0.00 ATOM 163 N LYS A 22 7.595 -9.649 4.820 1.00 0.00 ATOM 164 CA LYS A 22 8.458 -9.782 5.989 1.00 0.00 ATOM 165 CB LYS A 22 7.855 -9.045 7.187 1.00 0.00 ATOM 166 CG LYS A 22 8.711 -9.097 8.442 1.00 0.00 ATOM 167 CD LYS A 22 8.084 -8.294 9.571 1.00 0.00 ATOM 168 CE LYS A 22 8.915 -8.386 10.840 1.00 0.00 ATOM 169 NZ LYS A 22 8.324 -7.586 11.949 1.00 0.00 ATOM 170 O LYS A 22 9.752 -11.766 6.539 1.00 0.00 ATOM 171 C LYS A 22 8.635 -11.270 6.373 1.00 0.00 ATOM 172 N SER A 23 7.511 -11.972 6.489 1.00 0.00 ATOM 173 CA SER A 23 7.520 -13.376 6.885 1.00 0.00 ATOM 174 CB SER A 23 6.093 -13.923 6.951 1.00 0.00 ATOM 175 OG SER A 23 5.494 -13.943 5.667 1.00 0.00 ATOM 176 O SER A 23 8.726 -15.391 6.551 1.00 0.00 ATOM 177 C SER A 23 8.226 -14.316 6.044 1.00 0.00 ATOM 178 N LYS A 24 8.334 -14.109 4.795 1.00 0.00 ATOM 179 CA LYS A 24 9.037 -14.841 3.709 1.00 0.00 ATOM 180 CB LYS A 24 8.064 -15.189 2.581 1.00 0.00 ATOM 181 CG LYS A 24 6.968 -16.162 2.984 1.00 0.00 ATOM 182 CD LYS A 24 6.074 -16.507 1.805 1.00 0.00 ATOM 183 CE LYS A 24 4.948 -17.440 2.219 1.00 0.00 ATOM 184 NZ LYS A 24 4.044 -17.760 1.080 1.00 0.00 ATOM 185 O LYS A 24 10.925 -14.443 2.248 1.00 0.00 ATOM 186 C LYS A 24 10.180 -13.977 3.118 1.00 0.00 ATOM 187 N ASP A 25 10.308 -12.773 3.649 1.00 0.00 ATOM 188 CA ASP A 25 11.394 -11.860 3.298 1.00 0.00 ATOM 189 CB ASP A 25 12.695 -12.289 3.979 1.00 0.00 ATOM 190 CG ASP A 25 12.601 -12.253 5.491 1.00 0.00 ATOM 191 OD1 ASP A 25 12.129 -11.232 6.033 1.00 0.00 ATOM 192 OD2 ASP A 25 12.999 -13.247 6.135 1.00 0.00 ATOM 193 O ASP A 25 12.781 -11.947 1.382 1.00 0.00 ATOM 194 C ASP A 25 11.621 -11.849 1.800 1.00 0.00 ATOM 195 N GLU A 26 10.549 -11.709 1.057 1.00 0.00 ATOM 196 CA GLU A 26 10.356 -11.578 -0.364 1.00 0.00 ATOM 197 CB GLU A 26 9.821 -12.884 -0.955 1.00 0.00 ATOM 198 CG GLU A 26 10.765 -14.066 -0.806 1.00 0.00 ATOM 199 CD GLU A 26 10.218 -15.331 -1.436 1.00 0.00 ATOM 200 OE1 GLU A 26 9.089 -15.290 -1.968 1.00 0.00 ATOM 201 OE2 GLU A 26 10.919 -16.364 -1.398 1.00 0.00 ATOM 202 O GLU A 26 8.353 -10.493 -0.004 1.00 0.00 ATOM 203 C GLU A 26 9.395 -10.511 -0.684 1.00 0.00 ATOM 204 N LEU A 27 9.667 -9.689 -1.686 1.00 0.00 ATOM 205 CA LEU A 27 8.648 -8.792 -2.249 1.00 0.00 ATOM 206 CB LEU A 27 9.188 -7.364 -2.349 1.00 0.00 ATOM 207 CG LEU A 27 8.236 -6.319 -2.936 1.00 0.00 ATOM 208 CD1 LEU A 27 7.005 -6.160 -2.058 1.00 0.00 ATOM 209 CD2 LEU A 27 8.923 -4.966 -3.042 1.00 0.00 ATOM 210 O LEU A 27 8.482 -8.594 -4.719 1.00 0.00 ATOM 211 C LEU A 27 7.944 -8.867 -3.635 1.00 0.00 ATOM 212 N ILE A 28 6.700 -9.368 -3.659 1.00 0.00 ATOM 213 CA ILE A 28 6.170 -9.504 -5.021 1.00 0.00 ATOM 214 CB ILE A 28 5.078 -10.588 -5.096 1.00 0.00 ATOM 215 CG1 ILE A 28 3.890 -10.210 -4.209 1.00 0.00 ATOM 216 CG2 ILE A 28 5.625 -11.927 -4.626 1.00 0.00 ATOM 217 CD1 ILE A 28 2.685 -11.107 -4.390 1.00 0.00 ATOM 218 O ILE A 28 5.765 -7.082 -4.938 1.00 0.00 ATOM 219 C ILE A 28 5.538 -8.158 -5.513 1.00 0.00 ATOM 220 N CYS A 29 4.747 -8.273 -6.567 1.00 0.00 ATOM 221 CA CYS A 29 4.075 -7.097 -7.142 1.00 0.00 ATOM 222 CB CYS A 29 5.104 -6.059 -7.594 1.00 0.00 ATOM 223 SG CYS A 29 4.389 -4.539 -8.262 1.00 0.00 ATOM 224 O CYS A 29 2.469 -5.600 -8.086 1.00 0.00 ATOM 225 C CYS A 29 3.135 -6.626 -8.252 1.00 0.00 ATOM 226 N LYS A 30 3.065 -7.362 -9.356 1.00 0.00 ATOM 227 CA LYS A 30 2.212 -6.982 -10.476 1.00 0.00 ATOM 228 CB LYS A 30 0.752 -6.883 -10.028 1.00 0.00 ATOM 229 CG LYS A 30 0.186 -8.177 -9.468 1.00 0.00 ATOM 230 CD LYS A 30 -1.292 -8.038 -9.142 1.00 0.00 ATOM 231 CE LYS A 30 -1.833 -9.295 -8.480 1.00 0.00 ATOM 232 NZ LYS A 30 -3.284 -9.178 -8.168 1.00 0.00 ATOM 233 O LYS A 30 1.753 -4.960 -11.668 1.00 0.00 ATOM 234 C LYS A 30 2.581 -5.653 -11.074 1.00 0.00 ATOM 235 N GLY A 31 3.876 -5.334 -10.991 1.00 0.00 ATOM 236 CA GLY A 31 4.425 -4.098 -11.549 1.00 0.00 ATOM 237 O GLY A 31 5.800 -5.833 -12.419 1.00 0.00 ATOM 238 C GLY A 31 5.654 -4.623 -12.234 1.00 0.00 ATOM 239 N ASP A 32 6.605 -3.788 -12.651 1.00 0.00 ATOM 240 CA ASP A 32 7.844 -4.281 -13.215 1.00 0.00 ATOM 241 CB ASP A 32 8.334 -3.351 -14.327 1.00 0.00 ATOM 242 CG ASP A 32 9.612 -3.843 -14.977 1.00 0.00 ATOM 243 OD1 ASP A 32 10.163 -4.861 -14.508 1.00 0.00 ATOM 244 OD2 ASP A 32 10.063 -3.210 -15.954 1.00 0.00 ATOM 245 O ASP A 32 9.726 -3.481 -11.948 1.00 0.00 ATOM 246 C ASP A 32 9.102 -4.465 -12.374 1.00 0.00 ATOM 247 N ARG A 33 9.458 -5.715 -12.143 1.00 0.00 ATOM 248 CA ARG A 33 10.647 -6.023 -11.339 1.00 0.00 ATOM 249 CB ARG A 33 11.615 -6.905 -12.130 1.00 0.00 ATOM 250 CG ARG A 33 11.090 -8.303 -12.415 1.00 0.00 ATOM 251 CD ARG A 33 12.090 -9.115 -13.221 1.00 0.00 ATOM 252 NE ARG A 33 12.244 -8.602 -14.580 1.00 0.00 ATOM 253 CZ ARG A 33 13.145 -9.046 -15.450 1.00 0.00 ATOM 254 NH1 ARG A 33 13.211 -8.519 -16.665 1.00 0.00 ATOM 255 NH2 ARG A 33 13.979 -10.017 -15.102 1.00 0.00 ATOM 256 O ARG A 33 11.737 -3.895 -11.635 1.00 0.00 ATOM 257 C ARG A 33 11.456 -4.830 -10.887 1.00 0.00 ATOM 258 N LEU A 34 11.842 -4.844 -9.614 1.00 0.00 ATOM 259 CA LEU A 34 12.720 -3.779 -9.128 1.00 0.00 ATOM 260 CB LEU A 34 11.901 -2.671 -8.463 1.00 0.00 ATOM 261 CG LEU A 34 10.945 -1.896 -9.373 1.00 0.00 ATOM 262 CD1 LEU A 34 10.041 -0.988 -8.553 1.00 0.00 ATOM 263 CD2 LEU A 34 11.720 -1.033 -10.356 1.00 0.00 ATOM 264 O LEU A 34 13.371 -5.357 -7.520 1.00 0.00 ATOM 265 C LEU A 34 13.699 -4.328 -8.113 1.00 0.00 ATOM 266 N ALA A 35 14.882 -3.746 -8.031 1.00 0.00 ATOM 267 CA ALA A 35 15.910 -4.236 -7.111 1.00 0.00 ATOM 268 CB ALA A 35 17.198 -4.532 -7.864 1.00 0.00 ATOM 269 O ALA A 35 16.651 -2.068 -6.367 1.00 0.00 ATOM 270 C ALA A 35 16.154 -3.133 -6.060 1.00 0.00 ATOM 271 N PHE A 36 15.901 -3.430 -4.817 1.00 0.00 ATOM 272 CA PHE A 36 16.224 -2.456 -3.742 1.00 0.00 ATOM 273 CB PHE A 36 15.051 -2.324 -2.768 1.00 0.00 ATOM 274 CG PHE A 36 14.675 -3.613 -2.095 1.00 0.00 ATOM 275 CD1 PHE A 36 15.323 -4.023 -0.942 1.00 0.00 ATOM 276 CD2 PHE A 36 13.674 -4.415 -2.613 1.00 0.00 ATOM 277 CE1 PHE A 36 14.977 -5.209 -0.323 1.00 0.00 ATOM 278 CE2 PHE A 36 13.328 -5.601 -1.993 1.00 0.00 ATOM 279 CZ PHE A 36 13.974 -5.999 -0.853 1.00 0.00 ATOM 280 O PHE A 36 17.847 -4.087 -3.258 1.00 0.00 ATOM 281 C PHE A 36 17.422 -2.953 -3.020 1.00 0.00 ATOM 282 N PRO A 37 17.927 -2.130 -2.096 1.00 0.00 ATOM 283 CA PRO A 37 19.101 -2.521 -1.297 1.00 0.00 ATOM 284 CB PRO A 37 19.816 -1.198 -1.018 1.00 0.00 ATOM 285 CG PRO A 37 18.714 -0.212 -0.818 1.00 0.00 ATOM 286 CD PRO A 37 17.627 -0.602 -1.780 1.00 0.00 ATOM 287 O PRO A 37 19.398 -3.349 0.929 1.00 0.00 ATOM 288 C PRO A 37 18.631 -3.193 -0.040 1.00 0.00 ATOM 289 N ILE A 38 17.352 -3.604 -0.025 1.00 0.00 ATOM 290 CA ILE A 38 16.752 -4.222 1.173 1.00 0.00 ATOM 291 CB ILE A 38 15.555 -5.119 0.806 1.00 0.00 ATOM 292 CG1 ILE A 38 14.755 -5.479 2.059 1.00 0.00 ATOM 293 CG2 ILE A 38 16.035 -6.406 0.153 1.00 0.00 ATOM 294 CD1 ILE A 38 14.087 -4.293 2.720 1.00 0.00 ATOM 295 O ILE A 38 16.052 -4.890 3.348 1.00 0.00 ATOM 296 C ILE A 38 16.845 -5.107 2.406 1.00 0.00 ATOM 297 N LYS A 39 17.885 -5.933 2.481 1.00 0.00 ATOM 298 CA LYS A 39 17.965 -6.864 3.622 1.00 0.00 ATOM 299 CB LYS A 39 17.661 -6.134 4.932 1.00 0.00 ATOM 300 CG LYS A 39 18.692 -5.082 5.310 1.00 0.00 ATOM 301 CD LYS A 39 18.269 -4.316 6.552 1.00 0.00 ATOM 302 CE LYS A 39 19.294 -3.256 6.923 1.00 0.00 ATOM 303 NZ LYS A 39 18.870 -2.465 8.111 1.00 0.00 ATOM 304 O LYS A 39 17.057 -8.882 4.544 1.00 0.00 ATOM 305 C LYS A 39 16.986 -8.095 3.604 1.00 0.00 ATOM 306 N ASP A 40 16.163 -8.232 2.571 1.00 0.00 ATOM 307 CA ASP A 40 15.148 -9.301 2.609 1.00 0.00 ATOM 308 CB ASP A 40 13.817 -8.758 3.133 1.00 0.00 ATOM 309 CG ASP A 40 13.276 -7.624 2.284 1.00 0.00 ATOM 310 OD1 ASP A 40 13.104 -7.825 1.064 1.00 0.00 ATOM 311 OD2 ASP A 40 13.023 -6.534 2.840 1.00 0.00 ATOM 312 O ASP A 40 15.938 -8.666 0.426 1.00 0.00 ATOM 313 C ASP A 40 15.308 -9.485 1.100 1.00 0.00 ATOM 314 N GLY A 41 14.742 -10.574 0.586 1.00 0.00 ATOM 315 CA GLY A 41 14.787 -10.840 -0.838 1.00 0.00 ATOM 316 O GLY A 41 12.787 -9.508 -0.694 1.00 0.00 ATOM 317 C GLY A 41 13.611 -10.064 -1.441 1.00 0.00 ATOM 318 N ILE A 42 13.515 -10.000 -2.765 1.00 0.00 ATOM 319 CA ILE A 42 12.401 -9.281 -3.401 1.00 0.00 ATOM 320 CB ILE A 42 12.750 -7.801 -3.644 1.00 0.00 ATOM 321 CG1 ILE A 42 13.062 -7.102 -2.319 1.00 0.00 ATOM 322 CG2 ILE A 42 11.585 -7.081 -4.306 1.00 0.00 ATOM 323 CD1 ILE A 42 13.570 -5.686 -2.480 1.00 0.00 ATOM 324 O ILE A 42 13.240 -10.407 -5.332 1.00 0.00 ATOM 325 C ILE A 42 12.260 -10.069 -4.675 1.00 0.00 ATOM 326 N PRO A 43 11.008 -10.234 -5.112 1.00 0.00 ATOM 327 CA PRO A 43 10.709 -10.890 -6.380 1.00 0.00 ATOM 328 CB PRO A 43 9.262 -11.361 -6.221 1.00 0.00 ATOM 329 CG PRO A 43 9.012 -11.309 -4.751 1.00 0.00 ATOM 330 CD PRO A 43 9.835 -10.165 -4.228 1.00 0.00 ATOM 331 O PRO A 43 11.186 -8.719 -5.702 1.00 0.00 ATOM 332 C PRO A 43 11.048 -9.526 -6.638 1.00 0.00 ATOM 333 N MET A 44 11.330 -9.168 -7.867 1.00 0.00 ATOM 334 CA MET A 44 11.753 -7.872 -8.310 1.00 0.00 ATOM 335 CB MET A 44 11.337 -6.799 -7.302 1.00 0.00 ATOM 336 CG MET A 44 9.833 -6.614 -7.177 1.00 0.00 ATOM 337 SD MET A 44 9.069 -6.072 -8.717 1.00 0.00 ATOM 338 CE MET A 44 9.701 -4.400 -8.838 1.00 0.00 ATOM 339 O MET A 44 13.889 -8.392 -9.406 1.00 0.00 ATOM 340 C MET A 44 13.268 -8.078 -8.384 1.00 0.00 ATOM 341 N MET A 45 13.863 -7.918 -7.211 1.00 0.00 ATOM 342 CA MET A 45 15.303 -8.103 -7.015 1.00 0.00 ATOM 343 CB MET A 45 15.593 -8.580 -5.590 1.00 0.00 ATOM 344 CG MET A 45 17.073 -8.674 -5.257 1.00 0.00 ATOM 345 SD MET A 45 17.371 -9.230 -3.568 1.00 0.00 ATOM 346 CE MET A 45 16.863 -7.785 -2.640 1.00 0.00 ATOM 347 O MET A 45 15.022 -9.916 -8.769 1.00 0.00 ATOM 348 C MET A 45 15.786 -9.227 -8.099 1.00 0.00 ATOM 349 N LEU A 46 17.111 -9.283 -8.221 1.00 0.00 ATOM 350 CA LEU A 46 17.740 -10.300 -9.062 1.00 0.00 ATOM 351 CB LEU A 46 18.894 -9.694 -9.863 1.00 0.00 ATOM 352 CG LEU A 46 19.680 -10.658 -10.754 1.00 0.00 ATOM 353 CD1 LEU A 46 18.797 -11.206 -11.864 1.00 0.00 ATOM 354 CD2 LEU A 46 20.866 -9.952 -11.395 1.00 0.00 ATOM 355 O LEU A 46 19.026 -10.932 -7.129 1.00 0.00 ATOM 356 C LEU A 46 18.185 -11.279 -7.961 1.00 0.00 ATOM 357 N GLU A 47 17.703 -12.517 -8.025 1.00 0.00 ATOM 358 CA GLU A 47 18.095 -13.543 -7.065 1.00 0.00 ATOM 359 CB GLU A 47 17.543 -14.907 -7.484 1.00 0.00 ATOM 360 CG GLU A 47 17.868 -16.032 -6.514 1.00 0.00 ATOM 361 CD GLU A 47 17.279 -17.361 -6.945 1.00 0.00 ATOM 362 OE1 GLU A 47 16.600 -17.398 -7.993 1.00 0.00 ATOM 363 OE2 GLU A 47 17.496 -18.365 -6.235 1.00 0.00 ATOM 364 O GLU A 47 20.255 -13.348 -5.988 1.00 0.00 ATOM 365 C GLU A 47 19.634 -13.597 -7.024 1.00 0.00 ATOM 366 N SER A 48 20.238 -13.895 -8.171 1.00 0.00 ATOM 367 CA SER A 48 21.689 -14.009 -8.268 1.00 0.00 ATOM 368 CB SER A 48 22.115 -14.200 -9.725 1.00 0.00 ATOM 369 OG SER A 48 23.525 -14.280 -9.838 1.00 0.00 ATOM 370 O SER A 48 23.128 -12.804 -6.774 1.00 0.00 ATOM 371 C SER A 48 22.344 -12.734 -7.723 1.00 0.00 ATOM 372 N GLU A 49 21.992 -11.580 -8.283 1.00 0.00 ATOM 373 CA GLU A 49 22.564 -10.311 -7.849 1.00 0.00 ATOM 374 CB GLU A 49 21.932 -9.148 -8.617 1.00 0.00 ATOM 375 CG GLU A 49 22.344 -9.073 -10.078 1.00 0.00 ATOM 376 CD GLU A 49 23.843 -8.930 -10.255 1.00 0.00 ATOM 377 OE1 GLU A 49 24.430 -8.018 -9.636 1.00 0.00 ATOM 378 OE2 GLU A 49 24.431 -9.731 -11.011 1.00 0.00 ATOM 379 O GLU A 49 23.297 -9.592 -5.715 1.00 0.00 ATOM 380 C GLU A 49 22.366 -10.023 -6.400 1.00 0.00 ATOM 381 N ALA A 50 21.183 -10.346 -5.885 1.00 0.00 ATOM 382 CA ALA A 50 20.882 -10.153 -4.471 1.00 0.00 ATOM 383 CB ALA A 50 19.514 -10.729 -4.137 1.00 0.00 ATOM 384 O ALA A 50 22.372 -10.170 -2.676 1.00 0.00 ATOM 385 C ALA A 50 21.847 -10.798 -3.596 1.00 0.00 ATOM 386 N ARG A 51 22.174 -12.048 -3.910 1.00 0.00 ATOM 387 CA ARG A 51 23.165 -12.817 -3.165 1.00 0.00 ATOM 388 CB ARG A 51 23.605 -14.044 -3.967 1.00 0.00 ATOM 389 CG ARG A 51 24.584 -14.946 -3.234 1.00 0.00 ATOM 390 CD ARG A 51 24.900 -16.192 -4.045 1.00 0.00 ATOM 391 NE ARG A 51 25.864 -17.056 -3.367 1.00 0.00 ATOM 392 CZ ARG A 51 26.323 -18.199 -3.867 1.00 0.00 ATOM 393 NH1 ARG A 51 27.199 -18.919 -3.179 1.00 0.00 ATOM 394 NH2 ARG A 51 25.906 -18.619 -5.054 1.00 0.00 ATOM 395 O ARG A 51 24.379 -11.258 -1.896 1.00 0.00 ATOM 396 C ARG A 51 24.324 -11.955 -2.913 1.00 0.00 ATOM 397 N GLU A 52 25.229 -11.884 -3.884 1.00 0.00 ATOM 398 CA GLU A 52 26.396 -11.013 -3.785 1.00 0.00 ATOM 399 CB GLU A 52 27.267 -11.139 -5.037 1.00 0.00 ATOM 400 CG GLU A 52 28.003 -12.464 -5.150 1.00 0.00 ATOM 401 CD GLU A 52 28.779 -12.591 -6.446 1.00 0.00 ATOM 402 OE1 GLU A 52 28.685 -11.672 -7.287 1.00 0.00 ATOM 403 OE2 GLU A 52 29.481 -13.609 -6.621 1.00 0.00 ATOM 404 O GLU A 52 26.849 -8.813 -2.982 1.00 0.00 ATOM 405 C GLU A 52 26.106 -9.546 -3.640 1.00 0.00 ATOM 406 N LEU A 53 24.975 -9.116 -4.190 1.00 0.00 ATOM 407 CA LEU A 53 24.561 -7.720 -4.105 1.00 0.00 ATOM 408 CB LEU A 53 23.406 -7.444 -5.069 1.00 0.00 ATOM 409 CG LEU A 53 23.721 -7.575 -6.561 1.00 0.00 ATOM 410 CD1 LEU A 53 22.459 -7.415 -7.393 1.00 0.00 ATOM 411 CD2 LEU A 53 24.715 -6.509 -6.995 1.00 0.00 ATOM 412 O LEU A 53 23.607 -6.049 -2.635 1.00 0.00 ATOM 413 C LEU A 53 24.064 -7.190 -2.767 1.00 0.00 ATOM 414 N ALA A 54 24.160 -8.035 -1.745 1.00 0.00 ATOM 415 CA ALA A 54 23.707 -7.677 -0.420 1.00 0.00 ATOM 416 CB ALA A 54 22.313 -8.231 -0.169 1.00 0.00 ATOM 417 O ALA A 54 24.568 -9.381 1.030 1.00 0.00 ATOM 418 C ALA A 54 24.572 -8.187 0.730 1.00 0.00 ATOM 419 N PRO A 55 25.306 -7.282 1.394 1.00 0.00 ATOM 420 CA PRO A 55 26.165 -7.614 2.543 1.00 0.00 ATOM 421 CB PRO A 55 27.210 -6.497 2.559 1.00 0.00 ATOM 422 CG PRO A 55 26.516 -5.327 1.946 1.00 0.00 ATOM 423 CD PRO A 55 25.583 -5.891 0.911 1.00 0.00 ATOM 424 O PRO A 55 24.676 -6.737 4.120 1.00 0.00 ATOM 425 C PRO A 55 25.475 -7.672 3.878 1.00 0.00 ATOM 426 N GLU A 56 25.799 -8.662 4.663 1.00 0.00 ATOM 427 CA GLU A 56 25.294 -8.862 6.047 1.00 0.00 ATOM 428 CB GLU A 56 25.949 -7.865 7.006 1.00 0.00 ATOM 429 CG GLU A 56 27.459 -8.005 7.110 1.00 0.00 ATOM 430 CD GLU A 56 28.072 -7.003 8.068 1.00 0.00 ATOM 431 OE1 GLU A 56 27.319 -6.178 8.627 1.00 0.00 ATOM 432 OE2 GLU A 56 29.306 -7.041 8.259 1.00 0.00 ATOM 433 O GLU A 56 23.334 -7.608 6.390 1.00 0.00 ATOM 434 C GLU A 56 23.818 -8.619 5.869 1.00 0.00 ATOM 435 N GLU A 57 23.127 -9.516 5.186 1.00 0.00 ATOM 436 CA GLU A 57 21.678 -9.436 5.007 1.00 0.00 ATOM 437 CB GLU A 57 20.975 -9.345 6.363 1.00 0.00 ATOM 438 CG GLU A 57 21.130 -10.585 7.227 1.00 0.00 ATOM 439 CD GLU A 57 20.442 -10.449 8.571 1.00 0.00 ATOM 440 OE1 GLU A 57 19.841 -9.384 8.825 1.00 0.00 ATOM 441 OE2 GLU A 57 20.503 -11.408 9.370 1.00 0.00 ATOM 442 O GLU A 57 20.202 -7.924 3.759 1.00 0.00 ATOM 443 C GLU A 57 21.336 -8.191 4.183 1.00 0.00 ATOM 444 N GLU A 58 22.328 -7.331 3.910 1.00 0.00 ATOM 445 CA GLU A 58 21.878 -6.180 3.117 1.00 0.00 ATOM 446 CB GLU A 58 22.533 -4.893 3.621 1.00 0.00 ATOM 447 CG GLU A 58 22.146 -4.515 5.042 1.00 0.00 ATOM 448 CD GLU A 58 22.825 -3.243 5.512 1.00 0.00 ATOM 449 OE1 GLU A 58 23.615 -2.669 4.733 1.00 0.00 ATOM 450 OE2 GLU A 58 22.567 -2.822 6.659 1.00 0.00 ATOM 451 O GLU A 58 23.103 -7.188 1.351 1.00 0.00 ATOM 452 C GLU A 58 22.240 -6.371 1.704 1.00 0.00 ATOM 453 N VAL A 59 21.566 -5.601 0.840 1.00 0.00 ATOM 454 CA VAL A 59 21.817 -5.610 -0.607 1.00 0.00 ATOM 455 CB VAL A 59 20.665 -6.285 -1.375 1.00 0.00 ATOM 456 CG1 VAL A 59 20.530 -7.742 -0.961 1.00 0.00 ATOM 457 CG2 VAL A 59 19.349 -5.579 -1.089 1.00 0.00 ATOM 458 O VAL A 59 21.805 -3.281 -0.142 1.00 0.00 ATOM 459 C VAL A 59 21.933 -4.181 -0.973 1.00 0.00 ATOM 460 N LYS A 60 22.168 -3.971 -2.260 1.00 0.00 ATOM 461 CA LYS A 60 22.400 -2.656 -2.868 1.00 0.00 ATOM 462 CB LYS A 60 23.836 -2.193 -2.612 1.00 0.00 ATOM 463 CG LYS A 60 24.143 -0.802 -3.142 1.00 0.00 ATOM 464 CD LYS A 60 25.563 -0.381 -2.798 1.00 0.00 ATOM 465 CE LYS A 60 25.873 1.006 -3.337 1.00 0.00 ATOM 466 NZ LYS A 60 27.259 1.434 -3.001 1.00 0.00 ATOM 467 O LYS A 60 23.202 -2.426 -5.181 1.00 0.00 ATOM 468 C LYS A 60 22.241 -2.444 -4.374 1.00 0.00 ATOM 469 N LEU A 61 20.975 -2.345 -4.759 1.00 0.00 ATOM 470 CA LEU A 61 20.662 -2.335 -6.212 1.00 0.00 ATOM 471 CB LEU A 61 19.329 -3.037 -6.478 1.00 0.00 ATOM 472 CG LEU A 61 19.380 -4.560 -6.616 1.00 0.00 ATOM 473 CD1 LEU A 61 20.001 -5.191 -5.380 1.00 0.00 ATOM 474 CD2 LEU A 61 17.981 -5.131 -6.791 1.00 0.00 ATOM 475 O LEU A 61 21.289 -1.291 -8.349 1.00 0.00 ATOM 476 C LEU A 61 20.405 -1.376 -7.445 1.00 0.00 ATOM 477 N GLU A 62 19.309 -0.623 -7.426 1.00 0.00 ATOM 478 CA GLU A 62 19.136 0.390 -8.457 1.00 0.00 ATOM 479 CB GLU A 62 20.264 1.421 -8.390 1.00 0.00 ATOM 480 CG GLU A 62 20.317 2.199 -7.085 1.00 0.00 ATOM 481 CD GLU A 62 21.428 3.230 -7.066 1.00 0.00 ATOM 482 OE1 GLU A 62 22.196 3.295 -8.050 1.00 0.00 ATOM 483 OE2 GLU A 62 21.532 3.974 -6.068 1.00 0.00 ATOM 484 O GLU A 62 19.685 0.665 -10.808 1.00 0.00 ATOM 485 C GLU A 62 19.116 -0.025 -9.961 1.00 0.00 ATOM 486 N HIS A 63 18.404 -1.106 -10.245 1.00 0.00 ATOM 487 CA HIS A 63 18.264 -1.693 -11.582 1.00 0.00 ATOM 488 CB HIS A 63 19.499 -2.524 -11.934 1.00 0.00 ATOM 489 CG HIS A 63 19.528 -2.990 -13.357 1.00 0.00 ATOM 490 CD2 HIS A 63 18.657 -2.848 -14.514 1.00 0.00 ATOM 491 ND1 HIS A 63 20.556 -3.751 -13.870 1.00 0.00 ATOM 492 CE1 HIS A 63 20.303 -4.013 -15.165 1.00 0.00 ATOM 493 NE2 HIS A 63 19.165 -3.473 -15.558 1.00 0.00 ATOM 494 O HIS A 63 16.998 -3.682 -10.957 1.00 0.00 ATOM 495 C HIS A 63 16.995 -2.599 -11.549 1.00 0.00 ATOM 496 N HIS A 64 15.929 -2.137 -12.196 1.00 0.00 ATOM 497 CA HIS A 64 14.660 -2.856 -12.199 1.00 0.00 ATOM 498 CB HIS A 64 13.529 -1.944 -12.677 1.00 0.00 ATOM 499 CG HIS A 64 13.687 -1.474 -14.090 1.00 0.00 ATOM 500 CD2 HIS A 64 12.999 -1.719 -15.349 1.00 0.00 ATOM 501 ND1 HIS A 64 14.674 -0.592 -14.475 1.00 0.00 ATOM 502 CE1 HIS A 64 14.563 -0.360 -15.795 1.00 0.00 ATOM 503 NE2 HIS A 64 13.561 -1.033 -16.326 1.00 0.00 ATOM 504 O HIS A 64 13.513 -4.635 -13.377 1.00 0.00 ATOM 505 C HIS A 64 14.590 -4.107 -13.102 1.00 0.00 ATOM 506 N HIS A 65 15.739 -4.587 -13.568 1.00 0.00 ATOM 507 CA HIS A 65 15.731 -5.837 -14.327 1.00 0.00 ATOM 508 CB HIS A 65 15.956 -5.562 -15.815 1.00 0.00 ATOM 509 CG HIS A 65 14.809 -4.869 -16.482 1.00 0.00 ATOM 510 CD2 HIS A 65 13.528 -4.329 -16.048 1.00 0.00 ATOM 511 ND1 HIS A 65 14.789 -4.592 -17.832 1.00 0.00 ATOM 512 CE1 HIS A 65 13.636 -3.969 -18.134 1.00 0.00 ATOM 513 NE2 HIS A 65 12.875 -3.808 -17.069 1.00 0.00 ATOM 514 O HIS A 65 17.495 -6.225 -12.984 1.00 0.00 ATOM 515 C HIS A 65 16.759 -6.662 -13.846 1.00 0.00 ATOM 516 N HIS A 66 16.919 -7.867 -14.337 1.00 0.00 ATOM 517 CA HIS A 66 18.022 -8.745 -13.847 1.00 0.00 ATOM 518 CB HIS A 66 17.844 -10.172 -14.371 1.00 0.00 ATOM 519 CG HIS A 66 16.621 -10.859 -13.849 1.00 0.00 ATOM 520 CD2 HIS A 66 15.672 -10.614 -12.772 1.00 0.00 ATOM 521 ND1 HIS A 66 16.126 -12.020 -14.402 1.00 0.00 ATOM 522 CE1 HIS A 66 15.027 -12.394 -13.723 1.00 0.00 ATOM 523 NE2 HIS A 66 14.749 -11.556 -12.744 1.00 0.00 ATOM 524 O HIS A 66 19.525 -8.011 -15.546 1.00 0.00 ATOM 525 C HIS A 66 19.349 -8.192 -14.341 1.00 0.00 ATOM 526 N HIS A 67 20.300 -7.951 -13.440 1.00 0.00 ATOM 527 CA HIS A 67 21.634 -7.595 -13.899 1.00 0.00 ATOM 528 CB HIS A 67 22.423 -6.917 -12.777 1.00 0.00 ATOM 529 CG HIS A 67 23.721 -6.321 -13.227 1.00 0.00 ATOM 530 CD2 HIS A 67 24.168 -4.998 -13.641 1.00 0.00 ATOM 531 ND1 HIS A 67 24.881 -7.057 -13.335 1.00 0.00 ATOM 532 CE1 HIS A 67 25.872 -6.253 -13.759 1.00 0.00 ATOM 533 NE2 HIS A 67 25.451 -5.016 -13.945 1.00 0.00 ATOM 534 O HIS A 67 21.961 -9.958 -13.961 1.00 0.00 ATOM 535 C HIS A 67 22.367 -8.868 -14.333 1.00 0.00 ATOM 536 N HIS A 68 23.445 -8.682 -15.059 1.00 0.00 ATOM 537 CA HIS A 68 24.465 -9.683 -15.330 1.00 0.00 ATOM 538 CB HIS A 68 25.454 -9.170 -16.379 1.00 0.00 ATOM 539 CG HIS A 68 24.831 -8.896 -17.713 1.00 0.00 ATOM 540 CD2 HIS A 68 24.578 -7.708 -18.516 1.00 0.00 ATOM 541 ND1 HIS A 68 24.319 -9.893 -18.514 1.00 0.00 ATOM 542 CE1 HIS A 68 23.831 -9.342 -19.640 1.00 0.00 ATOM 543 NE2 HIS A 68 23.984 -8.032 -19.648 1.00 0.00 ATOM 544 O HIS A 68 25.267 -9.222 -13.093 1.00 0.00 ATOM 545 C HIS A 68 25.232 -10.005 -14.052 1.00 0.00 ENDMDL