USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A1189 THR OG1 : rot 180:sc= -0.0203 USER MOD Single : A1190 SER OG : rot 180:sc= 0.0822 USER MOD Single : A1192 GLN : amide:sc= -0.621 K(o=-0.62,f=-3.5!) USER MOD Single : A1194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1199 SER OG : rot 64:sc= 0.149 USER MOD Single : A1200 SER OG : rot 180:sc= 0 USER MOD Single : A1201 CYS SG : rot 180:sc= 0 USER MOD Single : A1203 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1204 SER OG : rot -118:sc= 0.415 USER MOD Single : A1206 TYR OH : rot 180:sc= 0 USER MOD Single : A1208 CYS SG : rot -19:sc= -1.17! USER MOD Single : A1212 TYR OH : rot 180:sc= 0 USER MOD Single : A1217 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A1218 SER OG : rot -70:sc= 0.735 USER MOD ----------------------------------------------------------------- ATOM 96 N THR A1189 -9.709 8.069 -0.949 1.00 0.00 N ATOM 97 CA THR A1189 -9.751 8.869 -2.161 1.00 0.00 C ATOM 98 C THR A1189 -8.876 8.224 -3.241 1.00 0.00 C ATOM 99 O THR A1189 -8.064 7.343 -2.944 1.00 0.00 O ATOM 100 CB THR A1189 -9.288 10.325 -1.878 1.00 0.00 C ATOM 101 OG1 THR A1189 -9.432 11.145 -3.043 1.00 0.00 O ATOM 102 CG2 THR A1189 -7.843 10.369 -1.405 1.00 0.00 C ATOM 0 HA THR A1189 -10.780 8.909 -2.518 1.00 0.00 H new ATOM 0 HB THR A1189 -9.927 10.714 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A1189 -9.136 12.057 -2.840 1.00 0.00 H new ATOM 0 HG21 THR A1189 -7.553 11.403 -1.217 1.00 0.00 H new ATOM 0 HG22 THR A1189 -7.743 9.791 -0.486 1.00 0.00 H new ATOM 0 HG23 THR A1189 -7.196 9.945 -2.173 1.00 0.00 H new ATOM 110 N SER A1190 -9.042 8.657 -4.485 1.00 0.00 N ATOM 111 CA SER A1190 -8.264 8.126 -5.602 1.00 0.00 C ATOM 112 C SER A1190 -6.814 8.621 -5.558 1.00 0.00 C ATOM 113 O SER A1190 -5.944 8.100 -6.256 1.00 0.00 O ATOM 114 CB SER A1190 -8.923 8.529 -6.920 1.00 0.00 C ATOM 115 OG SER A1190 -10.269 8.929 -6.710 1.00 0.00 O ATOM 0 H SER A1190 -9.713 9.379 -4.748 1.00 0.00 H new ATOM 0 HA SER A1190 -8.244 7.039 -5.522 1.00 0.00 H new ATOM 0 HB2 SER A1190 -8.363 9.345 -7.377 1.00 0.00 H new ATOM 0 HB3 SER A1190 -8.892 7.692 -7.618 1.00 0.00 H new ATOM 0 HG SER A1190 -10.672 9.185 -7.566 1.00 0.00 H new ATOM 121 N ALA A1191 -6.568 9.629 -4.724 1.00 0.00 N ATOM 122 CA ALA A1191 -5.222 10.145 -4.498 1.00 0.00 C ATOM 123 C ALA A1191 -4.417 9.202 -3.603 1.00 0.00 C ATOM 124 O ALA A1191 -3.185 9.244 -3.584 1.00 0.00 O ATOM 125 CB ALA A1191 -5.297 11.528 -3.874 1.00 0.00 C ATOM 0 H ALA A1191 -7.292 10.108 -4.189 1.00 0.00 H new ATOM 0 HA ALA A1191 -4.713 10.213 -5.459 1.00 0.00 H new ATOM 0 HB1 ALA A1191 -4.289 11.907 -3.708 1.00 0.00 H new ATOM 0 HB2 ALA A1191 -5.832 12.201 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A1191 -5.824 11.469 -2.922 1.00 0.00 H new ATOM 131 N GLN A1192 -5.125 8.356 -2.863 1.00 0.00 N ATOM 132 CA GLN A1192 -4.498 7.369 -1.998 1.00 0.00 C ATOM 133 C GLN A1192 -4.071 6.156 -2.822 1.00 0.00 C ATOM 134 O GLN A1192 -4.620 5.908 -3.897 1.00 0.00 O ATOM 135 CB GLN A1192 -5.474 6.939 -0.898 1.00 0.00 C ATOM 136 CG GLN A1192 -5.175 7.548 0.463 1.00 0.00 C ATOM 137 CD GLN A1192 -6.394 7.592 1.356 1.00 0.00 C ATOM 138 OE1 GLN A1192 -7.483 7.971 0.926 1.00 0.00 O ATOM 139 NE2 GLN A1192 -6.225 7.204 2.603 1.00 0.00 N ATOM 0 H GLN A1192 -6.145 8.336 -2.847 1.00 0.00 H new ATOM 0 HA GLN A1192 -3.617 7.812 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A1192 -6.486 7.216 -1.195 1.00 0.00 H new ATOM 0 HB3 GLN A1192 -5.453 5.853 -0.812 1.00 0.00 H new ATOM 0 HG2 GLN A1192 -4.391 6.970 0.952 1.00 0.00 H new ATOM 0 HG3 GLN A1192 -4.790 8.559 0.329 1.00 0.00 H new ATOM 0 HE21 GLN A1192 -5.306 6.897 2.921 1.00 0.00 H new ATOM 0 HE22 GLN A1192 -7.013 7.211 3.251 1.00 0.00 H new ATOM 148 N PHE A1193 -3.105 5.403 -2.318 1.00 0.00 N ATOM 149 CA PHE A1193 -2.633 4.209 -3.000 1.00 0.00 C ATOM 150 C PHE A1193 -3.503 3.017 -2.624 1.00 0.00 C ATOM 151 O PHE A1193 -3.584 2.638 -1.458 1.00 0.00 O ATOM 152 CB PHE A1193 -1.164 3.916 -2.656 1.00 0.00 C ATOM 153 CG PHE A1193 -0.632 2.670 -3.319 1.00 0.00 C ATOM 154 CD1 PHE A1193 -0.431 2.635 -4.689 1.00 0.00 C ATOM 155 CD2 PHE A1193 -0.348 1.532 -2.578 1.00 0.00 C ATOM 156 CE1 PHE A1193 0.043 1.493 -5.306 1.00 0.00 C ATOM 157 CE2 PHE A1193 0.126 0.388 -3.191 1.00 0.00 C ATOM 158 CZ PHE A1193 0.321 0.369 -4.556 1.00 0.00 C ATOM 0 H PHE A1193 -2.632 5.599 -1.436 1.00 0.00 H new ATOM 0 HA PHE A1193 -2.701 4.383 -4.074 1.00 0.00 H new ATOM 0 HB2 PHE A1193 -0.552 4.767 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE A1193 -1.065 3.815 -1.575 1.00 0.00 H new ATOM 0 HD1 PHE A1193 -0.647 3.511 -5.282 1.00 0.00 H new ATOM 0 HD2 PHE A1193 -0.499 1.540 -1.509 1.00 0.00 H new ATOM 0 HE1 PHE A1193 0.196 1.480 -6.375 1.00 0.00 H new ATOM 0 HE2 PHE A1193 0.344 -0.490 -2.602 1.00 0.00 H new ATOM 0 HZ PHE A1193 0.691 -0.524 -5.037 1.00 0.00 H new ATOM 168 N LYS A1194 -4.165 2.442 -3.610 1.00 0.00 N ATOM 169 CA LYS A1194 -4.962 1.251 -3.384 1.00 0.00 C ATOM 170 C LYS A1194 -4.100 0.012 -3.569 1.00 0.00 C ATOM 171 O LYS A1194 -3.255 -0.034 -4.468 1.00 0.00 O ATOM 172 CB LYS A1194 -6.155 1.213 -4.345 1.00 0.00 C ATOM 173 CG LYS A1194 -7.303 0.336 -3.866 1.00 0.00 C ATOM 174 CD LYS A1194 -8.512 1.167 -3.468 1.00 0.00 C ATOM 175 CE LYS A1194 -9.418 1.447 -4.658 1.00 0.00 C ATOM 176 NZ LYS A1194 -9.296 2.851 -5.133 1.00 0.00 N ATOM 0 H LYS A1194 -4.167 2.779 -4.573 1.00 0.00 H new ATOM 0 HA LYS A1194 -5.343 1.272 -2.363 1.00 0.00 H new ATOM 0 HB2 LYS A1194 -6.523 2.228 -4.493 1.00 0.00 H new ATOM 0 HB3 LYS A1194 -5.816 0.853 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A1194 -7.584 -0.361 -4.656 1.00 0.00 H new ATOM 0 HG3 LYS A1194 -6.975 -0.261 -3.015 1.00 0.00 H new ATOM 0 HD2 LYS A1194 -9.076 0.643 -2.696 1.00 0.00 H new ATOM 0 HD3 LYS A1194 -8.179 2.110 -3.034 1.00 0.00 H new ATOM 0 HE2 LYS A1194 -9.168 0.766 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A1194 -10.453 1.247 -4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A1194 -9.930 2.999 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A1194 -9.559 3.501 -4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A1194 -8.314 3.036 -5.422 1.00 0.00 H new ATOM 190 N CYS A1195 -4.306 -0.976 -2.703 1.00 0.00 N ATOM 191 CA CYS A1195 -3.638 -2.247 -2.793 1.00 0.00 C ATOM 192 C CYS A1195 -3.960 -2.932 -4.127 1.00 0.00 C ATOM 193 O CYS A1195 -4.992 -2.645 -4.740 1.00 0.00 O ATOM 194 CB CYS A1195 -4.117 -3.097 -1.621 1.00 0.00 C ATOM 195 SG CYS A1195 -3.814 -2.371 0.027 1.00 0.00 S ATOM 0 H CYS A1195 -4.950 -0.905 -1.915 1.00 0.00 H new ATOM 0 HA CYS A1195 -2.557 -2.115 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A1195 -5.187 -3.275 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A1195 -3.625 -4.069 -1.670 1.00 0.00 H new ATOM 200 N ALA A1196 -3.081 -3.831 -4.570 1.00 0.00 N ATOM 201 CA ALA A1196 -3.254 -4.532 -5.842 1.00 0.00 C ATOM 202 C ALA A1196 -4.527 -5.370 -5.842 1.00 0.00 C ATOM 203 O ALA A1196 -5.317 -5.314 -6.784 1.00 0.00 O ATOM 204 CB ALA A1196 -2.046 -5.409 -6.131 1.00 0.00 C ATOM 0 H ALA A1196 -2.236 -4.092 -4.062 1.00 0.00 H new ATOM 0 HA ALA A1196 -3.344 -3.783 -6.629 1.00 0.00 H new ATOM 0 HB1 ALA A1196 -2.189 -5.924 -7.081 1.00 0.00 H new ATOM 0 HB2 ALA A1196 -1.151 -4.789 -6.186 1.00 0.00 H new ATOM 0 HB3 ALA A1196 -1.930 -6.143 -5.334 1.00 0.00 H new ATOM 210 N ASP A1197 -4.720 -6.129 -4.770 1.00 0.00 N ATOM 211 CA ASP A1197 -5.949 -6.894 -4.570 1.00 0.00 C ATOM 212 C ASP A1197 -7.115 -5.946 -4.276 1.00 0.00 C ATOM 213 O ASP A1197 -8.271 -6.233 -4.587 1.00 0.00 O ATOM 214 CB ASP A1197 -5.757 -7.893 -3.418 1.00 0.00 C ATOM 215 CG ASP A1197 -7.042 -8.574 -2.985 1.00 0.00 C ATOM 216 OD1 ASP A1197 -7.719 -9.188 -3.833 1.00 0.00 O ATOM 217 OD2 ASP A1197 -7.377 -8.509 -1.782 1.00 0.00 O ATOM 0 H ASP A1197 -4.037 -6.233 -4.020 1.00 0.00 H new ATOM 0 HA ASP A1197 -6.180 -7.450 -5.479 1.00 0.00 H new ATOM 0 HB2 ASP A1197 -5.038 -8.653 -3.723 1.00 0.00 H new ATOM 0 HB3 ASP A1197 -5.326 -7.371 -2.563 1.00 0.00 H new ATOM 222 N GLY A1198 -6.785 -4.792 -3.712 1.00 0.00 N ATOM 223 CA GLY A1198 -7.796 -3.823 -3.333 1.00 0.00 C ATOM 224 C GLY A1198 -8.298 -4.046 -1.925 1.00 0.00 C ATOM 225 O GLY A1198 -9.419 -3.665 -1.591 1.00 0.00 O ATOM 0 H GLY A1198 -5.827 -4.507 -3.509 1.00 0.00 H new ATOM 0 HA2 GLY A1198 -7.383 -2.818 -3.415 1.00 0.00 H new ATOM 0 HA3 GLY A1198 -8.633 -3.882 -4.029 1.00 0.00 H new ATOM 229 N SER A1199 -7.463 -4.672 -1.102 1.00 0.00 N ATOM 230 CA SER A1199 -7.805 -4.969 0.282 1.00 0.00 C ATOM 231 C SER A1199 -7.975 -3.690 1.100 1.00 0.00 C ATOM 232 O SER A1199 -8.853 -3.603 1.959 1.00 0.00 O ATOM 233 CB SER A1199 -6.714 -5.844 0.897 1.00 0.00 C ATOM 234 OG SER A1199 -5.580 -5.926 0.042 1.00 0.00 O ATOM 0 H SER A1199 -6.532 -4.987 -1.376 1.00 0.00 H new ATOM 0 HA SER A1199 -8.756 -5.501 0.296 1.00 0.00 H new ATOM 0 HB2 SER A1199 -6.416 -5.435 1.862 1.00 0.00 H new ATOM 0 HB3 SER A1199 -7.107 -6.844 1.082 1.00 0.00 H new ATOM 0 HG SER A1199 -5.179 -5.037 -0.055 1.00 0.00 H new ATOM 240 N SER A1200 -7.121 -2.705 0.839 1.00 0.00 N ATOM 241 CA SER A1200 -7.192 -1.422 1.527 1.00 0.00 C ATOM 242 C SER A1200 -6.703 -0.299 0.615 1.00 0.00 C ATOM 243 O SER A1200 -6.275 -0.545 -0.514 1.00 0.00 O ATOM 244 CB SER A1200 -6.349 -1.462 2.807 1.00 0.00 C ATOM 245 OG SER A1200 -6.846 -2.427 3.720 1.00 0.00 O ATOM 0 H SER A1200 -6.369 -2.772 0.153 1.00 0.00 H new ATOM 0 HA SER A1200 -8.231 -1.229 1.792 1.00 0.00 H new ATOM 0 HB2 SER A1200 -5.314 -1.694 2.556 1.00 0.00 H new ATOM 0 HB3 SER A1200 -6.350 -0.479 3.277 1.00 0.00 H new ATOM 0 HG SER A1200 -6.289 -2.432 4.526 1.00 0.00 H new ATOM 251 N CYS A1201 -6.802 0.932 1.098 1.00 0.00 N ATOM 252 CA CYS A1201 -6.221 2.074 0.413 1.00 0.00 C ATOM 253 C CYS A1201 -5.464 2.929 1.411 1.00 0.00 C ATOM 254 O CYS A1201 -6.055 3.529 2.310 1.00 0.00 O ATOM 255 CB CYS A1201 -7.290 2.907 -0.290 1.00 0.00 C ATOM 256 SG CYS A1201 -8.999 2.329 -0.024 1.00 0.00 S ATOM 0 H CYS A1201 -7.283 1.164 1.967 1.00 0.00 H new ATOM 0 HA CYS A1201 -5.536 1.705 -0.350 1.00 0.00 H new ATOM 0 HB2 CYS A1201 -7.212 3.939 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A1201 -7.084 2.910 -1.360 1.00 0.00 H new ATOM 0 HG CYS A1201 -9.824 3.106 -0.661 1.00 0.00 H new ATOM 261 N ILE A1202 -4.157 2.964 1.255 1.00 0.00 N ATOM 262 CA ILE A1202 -3.282 3.648 2.190 1.00 0.00 C ATOM 263 C ILE A1202 -2.798 4.964 1.603 1.00 0.00 C ATOM 264 O ILE A1202 -2.891 5.179 0.398 1.00 0.00 O ATOM 265 CB ILE A1202 -2.069 2.766 2.563 1.00 0.00 C ATOM 266 CG1 ILE A1202 -1.297 2.340 1.306 1.00 0.00 C ATOM 267 CG2 ILE A1202 -2.540 1.542 3.336 1.00 0.00 C ATOM 268 CD1 ILE A1202 0.192 2.602 1.387 1.00 0.00 C ATOM 0 H ILE A1202 -3.669 2.520 0.477 1.00 0.00 H new ATOM 0 HA ILE A1202 -3.856 3.850 3.094 1.00 0.00 H new ATOM 0 HB ILE A1202 -1.395 3.348 3.192 1.00 0.00 H new ATOM 0 HG12 ILE A1202 -1.461 1.276 1.133 1.00 0.00 H new ATOM 0 HG13 ILE A1202 -1.704 2.869 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A1202 -1.681 0.924 3.597 1.00 0.00 H new ATOM 0 HG22 ILE A1202 -3.048 1.860 4.247 1.00 0.00 H new ATOM 0 HG23 ILE A1202 -3.229 0.965 2.719 1.00 0.00 H new ATOM 0 HD11 ILE A1202 0.670 2.275 0.463 1.00 0.00 H new ATOM 0 HD12 ILE A1202 0.367 3.669 1.528 1.00 0.00 H new ATOM 0 HD13 ILE A1202 0.613 2.051 2.228 1.00 0.00 H new ATOM 280 N ASN A1203 -2.303 5.851 2.453 1.00 0.00 N ATOM 281 CA ASN A1203 -1.782 7.129 1.990 1.00 0.00 C ATOM 282 C ASN A1203 -0.539 6.925 1.141 1.00 0.00 C ATOM 283 O ASN A1203 0.254 6.016 1.392 1.00 0.00 O ATOM 284 CB ASN A1203 -1.452 8.051 3.163 1.00 0.00 C ATOM 285 CG ASN A1203 -2.442 9.188 3.296 1.00 0.00 C ATOM 286 OD1 ASN A1203 -2.566 10.022 2.402 1.00 0.00 O ATOM 287 ND2 ASN A1203 -3.149 9.233 4.413 1.00 0.00 N ATOM 0 H ASN A1203 -2.251 5.711 3.462 1.00 0.00 H new ATOM 0 HA ASN A1203 -2.558 7.598 1.385 1.00 0.00 H new ATOM 0 HB2 ASN A1203 -1.442 7.471 4.086 1.00 0.00 H new ATOM 0 HB3 ASN A1203 -0.450 8.458 3.031 1.00 0.00 H new ATOM 0 HD21 ASN A1203 -3.828 9.980 4.557 1.00 0.00 H new ATOM 0 HD22 ASN A1203 -3.015 8.520 5.130 1.00 0.00 H new ATOM 294 N SER A1204 -0.368 7.790 0.155 1.00 0.00 N ATOM 295 CA SER A1204 0.754 7.709 -0.774 1.00 0.00 C ATOM 296 C SER A1204 2.087 8.000 -0.075 1.00 0.00 C ATOM 297 O SER A1204 3.155 7.728 -0.623 1.00 0.00 O ATOM 298 CB SER A1204 0.525 8.693 -1.923 1.00 0.00 C ATOM 299 OG SER A1204 -0.778 9.256 -1.851 1.00 0.00 O ATOM 0 H SER A1204 -1.001 8.569 -0.026 1.00 0.00 H new ATOM 0 HA SER A1204 0.810 6.693 -1.165 1.00 0.00 H new ATOM 0 HB2 SER A1204 1.272 9.486 -1.883 1.00 0.00 H new ATOM 0 HB3 SER A1204 0.653 8.182 -2.877 1.00 0.00 H new ATOM 0 HG SER A1204 -1.286 9.010 -2.652 1.00 0.00 H new ATOM 305 N ARG A1205 2.014 8.536 1.144 1.00 0.00 N ATOM 306 CA ARG A1205 3.209 8.831 1.928 1.00 0.00 C ATOM 307 C ARG A1205 3.709 7.581 2.652 1.00 0.00 C ATOM 308 O ARG A1205 4.856 7.524 3.087 1.00 0.00 O ATOM 309 CB ARG A1205 2.931 9.959 2.936 1.00 0.00 C ATOM 310 CG ARG A1205 1.896 9.613 3.999 1.00 0.00 C ATOM 311 CD ARG A1205 1.867 10.648 5.113 1.00 0.00 C ATOM 312 NE ARG A1205 3.112 10.661 5.881 1.00 0.00 N ATOM 313 CZ ARG A1205 3.223 11.080 7.143 1.00 0.00 C ATOM 314 NH1 ARG A1205 2.155 11.496 7.816 1.00 0.00 N ATOM 315 NH2 ARG A1205 4.414 11.067 7.730 1.00 0.00 N ATOM 0 H ARG A1205 1.138 8.774 1.608 1.00 0.00 H new ATOM 0 HA ARG A1205 3.988 9.163 1.242 1.00 0.00 H new ATOM 0 HB2 ARG A1205 3.865 10.227 3.430 1.00 0.00 H new ATOM 0 HB3 ARG A1205 2.594 10.841 2.392 1.00 0.00 H new ATOM 0 HG2 ARG A1205 0.910 9.546 3.539 1.00 0.00 H new ATOM 0 HG3 ARG A1205 2.119 8.632 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A1205 1.694 11.636 4.686 1.00 0.00 H new ATOM 0 HD3 ARG A1205 1.031 10.439 5.781 1.00 0.00 H new ATOM 0 HE ARG A1205 3.957 10.325 5.418 1.00 0.00 H new ATOM 0 HH11 ARG A1205 1.239 11.497 7.368 1.00 0.00 H new ATOM 0 HH12 ARG A1205 2.252 11.814 8.780 1.00 0.00 H new ATOM 0 HH21 ARG A1205 5.232 10.739 7.217 1.00 0.00 H new ATOM 0 HH22 ARG A1205 4.511 11.385 8.694 1.00 0.00 H new ATOM 329 N TYR A1206 2.849 6.572 2.749 1.00 0.00 N ATOM 330 CA TYR A1206 3.188 5.348 3.467 1.00 0.00 C ATOM 331 C TYR A1206 3.587 4.244 2.501 1.00 0.00 C ATOM 332 O TYR A1206 3.757 3.093 2.896 1.00 0.00 O ATOM 333 CB TYR A1206 2.010 4.897 4.333 1.00 0.00 C ATOM 334 CG TYR A1206 1.750 5.809 5.508 1.00 0.00 C ATOM 335 CD1 TYR A1206 2.756 6.104 6.419 1.00 0.00 C ATOM 336 CD2 TYR A1206 0.501 6.381 5.702 1.00 0.00 C ATOM 337 CE1 TYR A1206 2.523 6.943 7.490 1.00 0.00 C ATOM 338 CE2 TYR A1206 0.260 7.223 6.769 1.00 0.00 C ATOM 339 CZ TYR A1206 1.274 7.500 7.660 1.00 0.00 C ATOM 340 OH TYR A1206 1.041 8.339 8.724 1.00 0.00 O ATOM 0 H TYR A1206 1.914 6.577 2.341 1.00 0.00 H new ATOM 0 HA TYR A1206 4.040 5.558 4.114 1.00 0.00 H new ATOM 0 HB2 TYR A1206 1.113 4.846 3.716 1.00 0.00 H new ATOM 0 HB3 TYR A1206 2.203 3.889 4.700 1.00 0.00 H new ATOM 0 HD1 TYR A1206 3.736 5.670 6.287 1.00 0.00 H new ATOM 0 HD2 TYR A1206 -0.296 6.164 5.006 1.00 0.00 H new ATOM 0 HE1 TYR A1206 3.315 7.162 8.191 1.00 0.00 H new ATOM 0 HE2 TYR A1206 -0.717 7.662 6.905 1.00 0.00 H new ATOM 0 HH TYR A1206 0.111 8.648 8.700 1.00 0.00 H new ATOM 350 N ARG A1207 3.738 4.608 1.234 1.00 0.00 N ATOM 351 CA ARG A1207 4.159 3.670 0.207 1.00 0.00 C ATOM 352 C ARG A1207 5.656 3.393 0.334 1.00 0.00 C ATOM 353 O ARG A1207 6.467 4.323 0.287 1.00 0.00 O ATOM 354 CB ARG A1207 3.821 4.230 -1.180 1.00 0.00 C ATOM 355 CG ARG A1207 4.411 3.436 -2.336 1.00 0.00 C ATOM 356 CD ARG A1207 3.423 2.420 -2.883 1.00 0.00 C ATOM 357 NE ARG A1207 3.568 2.236 -4.328 1.00 0.00 N ATOM 358 CZ ARG A1207 4.187 1.199 -4.895 1.00 0.00 C ATOM 359 NH1 ARG A1207 4.715 0.239 -4.150 1.00 0.00 N ATOM 360 NH2 ARG A1207 4.283 1.124 -6.215 1.00 0.00 N ATOM 0 H ARG A1207 3.573 5.555 0.893 1.00 0.00 H new ATOM 0 HA ARG A1207 3.626 2.728 0.337 1.00 0.00 H new ATOM 0 HB2 ARG A1207 2.737 4.262 -1.292 1.00 0.00 H new ATOM 0 HB3 ARG A1207 4.178 5.258 -1.241 1.00 0.00 H new ATOM 0 HG2 ARG A1207 4.709 4.119 -3.132 1.00 0.00 H new ATOM 0 HG3 ARG A1207 5.313 2.923 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A1207 3.570 1.464 -2.379 1.00 0.00 H new ATOM 0 HD3 ARG A1207 2.407 2.746 -2.659 1.00 0.00 H new ATOM 0 HE ARG A1207 3.170 2.947 -4.941 1.00 0.00 H new ATOM 0 HH11 ARG A1207 4.650 0.289 -3.133 1.00 0.00 H new ATOM 0 HH12 ARG A1207 5.186 -0.550 -4.593 1.00 0.00 H new ATOM 0 HH21 ARG A1207 3.883 1.859 -6.798 1.00 0.00 H new ATOM 0 HH22 ARG A1207 4.756 0.331 -6.648 1.00 0.00 H new ATOM 374 N CYS A1208 5.996 2.111 0.514 1.00 0.00 N ATOM 375 CA CYS A1208 7.384 1.657 0.677 1.00 0.00 C ATOM 376 C CYS A1208 8.026 2.277 1.919 1.00 0.00 C ATOM 377 O CYS A1208 8.745 3.278 1.838 1.00 0.00 O ATOM 378 CB CYS A1208 8.226 1.966 -0.569 1.00 0.00 C ATOM 379 SG CYS A1208 7.425 1.530 -2.147 1.00 0.00 S ATOM 0 H CYS A1208 5.313 1.355 0.551 1.00 0.00 H new ATOM 0 HA CYS A1208 7.356 0.575 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A1208 8.463 3.030 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A1208 9.172 1.429 -0.495 1.00 0.00 H new ATOM 0 HG CYS A1208 6.466 0.680 -1.927 1.00 0.00 H new ATOM 384 N ASP A1209 7.764 1.671 3.065 1.00 0.00 N ATOM 385 CA ASP A1209 8.277 2.166 4.337 1.00 0.00 C ATOM 386 C ASP A1209 8.793 1.018 5.207 1.00 0.00 C ATOM 387 O ASP A1209 9.717 1.200 6.002 1.00 0.00 O ATOM 388 CB ASP A1209 7.193 2.966 5.078 1.00 0.00 C ATOM 389 CG ASP A1209 6.223 2.097 5.859 1.00 0.00 C ATOM 390 OD1 ASP A1209 5.347 1.462 5.235 1.00 0.00 O ATOM 391 OD2 ASP A1209 6.335 2.047 7.102 1.00 0.00 O ATOM 0 H ASP A1209 7.195 0.828 3.143 1.00 0.00 H new ATOM 0 HA ASP A1209 9.116 2.830 4.129 1.00 0.00 H new ATOM 0 HB2 ASP A1209 7.673 3.665 5.762 1.00 0.00 H new ATOM 0 HB3 ASP A1209 6.634 3.561 4.355 1.00 0.00 H new ATOM 396 N GLY A1210 8.212 -0.167 5.041 1.00 0.00 N ATOM 397 CA GLY A1210 8.616 -1.310 5.838 1.00 0.00 C ATOM 398 C GLY A1210 7.460 -1.927 6.602 1.00 0.00 C ATOM 399 O GLY A1210 7.412 -3.144 6.784 1.00 0.00 O ATOM 0 H GLY A1210 7.469 -0.355 4.368 1.00 0.00 H new ATOM 0 HA2 GLY A1210 9.060 -2.063 5.187 1.00 0.00 H new ATOM 0 HA3 GLY A1210 9.389 -1.002 6.542 1.00 0.00 H new ATOM 403 N VAL A1211 6.533 -1.090 7.056 1.00 0.00 N ATOM 404 CA VAL A1211 5.363 -1.563 7.785 1.00 0.00 C ATOM 405 C VAL A1211 4.251 -1.915 6.806 1.00 0.00 C ATOM 406 O VAL A1211 3.770 -1.056 6.070 1.00 0.00 O ATOM 407 CB VAL A1211 4.852 -0.510 8.800 1.00 0.00 C ATOM 408 CG1 VAL A1211 3.550 -0.960 9.451 1.00 0.00 C ATOM 409 CG2 VAL A1211 5.907 -0.235 9.862 1.00 0.00 C ATOM 0 H VAL A1211 6.570 -0.078 6.931 1.00 0.00 H new ATOM 0 HA VAL A1211 5.658 -2.450 8.345 1.00 0.00 H new ATOM 0 HB VAL A1211 4.656 0.413 8.254 1.00 0.00 H new ATOM 0 HG11 VAL A1211 3.216 -0.201 10.158 1.00 0.00 H new ATOM 0 HG12 VAL A1211 2.789 -1.101 8.683 1.00 0.00 H new ATOM 0 HG13 VAL A1211 3.713 -1.900 9.978 1.00 0.00 H new ATOM 0 HG21 VAL A1211 5.530 0.507 10.566 1.00 0.00 H new ATOM 0 HG22 VAL A1211 6.136 -1.158 10.395 1.00 0.00 H new ATOM 0 HG23 VAL A1211 6.812 0.143 9.386 1.00 0.00 H new ATOM 419 N TYR A1212 3.840 -3.172 6.815 1.00 0.00 N ATOM 420 CA TYR A1212 2.858 -3.664 5.859 1.00 0.00 C ATOM 421 C TYR A1212 1.459 -3.179 6.224 1.00 0.00 C ATOM 422 O TYR A1212 0.846 -3.668 7.176 1.00 0.00 O ATOM 423 CB TYR A1212 2.886 -5.192 5.798 1.00 0.00 C ATOM 424 CG TYR A1212 4.199 -5.772 5.314 1.00 0.00 C ATOM 425 CD1 TYR A1212 4.466 -5.909 3.957 1.00 0.00 C ATOM 426 CD2 TYR A1212 5.162 -6.199 6.216 1.00 0.00 C ATOM 427 CE1 TYR A1212 5.654 -6.459 3.516 1.00 0.00 C ATOM 428 CE2 TYR A1212 6.354 -6.743 5.782 1.00 0.00 C ATOM 429 CZ TYR A1212 6.595 -6.871 4.433 1.00 0.00 C ATOM 430 OH TYR A1212 7.776 -7.432 4.001 1.00 0.00 O ATOM 0 H TYR A1212 4.172 -3.874 7.476 1.00 0.00 H new ATOM 0 HA TYR A1212 3.116 -3.270 4.876 1.00 0.00 H new ATOM 0 HB2 TYR A1212 2.671 -5.588 6.791 1.00 0.00 H new ATOM 0 HB3 TYR A1212 2.087 -5.532 5.139 1.00 0.00 H new ATOM 0 HD1 TYR A1212 3.733 -5.580 3.235 1.00 0.00 H new ATOM 0 HD2 TYR A1212 4.976 -6.104 7.276 1.00 0.00 H new ATOM 0 HE1 TYR A1212 5.844 -6.565 2.458 1.00 0.00 H new ATOM 0 HE2 TYR A1212 7.095 -7.067 6.498 1.00 0.00 H new ATOM 0 HH TYR A1212 8.329 -7.666 4.775 1.00 0.00 H new ATOM 440 N ASP A1213 0.972 -2.207 5.470 1.00 0.00 N ATOM 441 CA ASP A1213 -0.353 -1.642 5.692 1.00 0.00 C ATOM 442 C ASP A1213 -1.351 -2.243 4.708 1.00 0.00 C ATOM 443 O ASP A1213 -2.499 -2.512 5.063 1.00 0.00 O ATOM 444 CB ASP A1213 -0.322 -0.110 5.569 1.00 0.00 C ATOM 445 CG ASP A1213 0.719 0.379 4.583 1.00 0.00 C ATOM 446 OD1 ASP A1213 0.653 -0.004 3.405 1.00 0.00 O ATOM 447 OD2 ASP A1213 1.640 1.116 4.992 1.00 0.00 O ATOM 0 H ASP A1213 1.479 -1.788 4.690 1.00 0.00 H new ATOM 0 HA ASP A1213 -0.670 -1.890 6.705 1.00 0.00 H new ATOM 0 HB2 ASP A1213 -1.305 0.245 5.259 1.00 0.00 H new ATOM 0 HB3 ASP A1213 -0.121 0.325 6.548 1.00 0.00 H new ATOM 452 N CYS A1214 -0.912 -2.447 3.470 1.00 0.00 N ATOM 453 CA CYS A1214 -1.693 -3.192 2.497 1.00 0.00 C ATOM 454 C CYS A1214 -1.764 -4.654 2.915 1.00 0.00 C ATOM 455 O CYS A1214 -0.747 -5.257 3.265 1.00 0.00 O ATOM 456 CB CYS A1214 -1.066 -3.086 1.106 1.00 0.00 C ATOM 457 SG CYS A1214 -1.850 -1.859 0.010 1.00 0.00 S ATOM 0 H CYS A1214 -0.017 -2.105 3.119 1.00 0.00 H new ATOM 0 HA CYS A1214 -2.697 -2.770 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A1214 -0.011 -2.834 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A1214 -1.112 -4.064 0.626 1.00 0.00 H new ATOM 462 N ARG A1215 -2.959 -5.228 2.861 1.00 0.00 N ATOM 463 CA ARG A1215 -3.178 -6.598 3.329 1.00 0.00 C ATOM 464 C ARG A1215 -2.684 -7.625 2.310 1.00 0.00 C ATOM 465 O ARG A1215 -2.706 -8.829 2.566 1.00 0.00 O ATOM 466 CB ARG A1215 -4.658 -6.829 3.627 1.00 0.00 C ATOM 467 CG ARG A1215 -5.264 -5.793 4.558 1.00 0.00 C ATOM 468 CD ARG A1215 -6.303 -6.410 5.475 1.00 0.00 C ATOM 469 NE ARG A1215 -7.657 -5.984 5.133 1.00 0.00 N ATOM 470 CZ ARG A1215 -8.397 -5.154 5.872 1.00 0.00 C ATOM 471 NH1 ARG A1215 -7.930 -4.660 7.013 1.00 0.00 N ATOM 472 NH2 ARG A1215 -9.615 -4.824 5.468 1.00 0.00 N ATOM 0 H ARG A1215 -3.794 -4.769 2.498 1.00 0.00 H new ATOM 0 HA ARG A1215 -2.603 -6.729 4.246 1.00 0.00 H new ATOM 0 HB2 ARG A1215 -5.212 -6.829 2.689 1.00 0.00 H new ATOM 0 HB3 ARG A1215 -4.780 -7.818 4.070 1.00 0.00 H new ATOM 0 HG2 ARG A1215 -4.476 -5.334 5.156 1.00 0.00 H new ATOM 0 HG3 ARG A1215 -5.722 -4.998 3.970 1.00 0.00 H new ATOM 0 HD2 ARG A1215 -6.239 -7.497 5.416 1.00 0.00 H new ATOM 0 HD3 ARG A1215 -6.086 -6.134 6.507 1.00 0.00 H new ATOM 0 HE ARG A1215 -8.065 -6.345 4.271 1.00 0.00 H new ATOM 0 HH11 ARG A1215 -6.996 -4.914 7.334 1.00 0.00 H new ATOM 0 HH12 ARG A1215 -8.506 -4.027 7.568 1.00 0.00 H new ATOM 0 HH21 ARG A1215 -9.983 -5.204 4.596 1.00 0.00 H new ATOM 0 HH22 ARG A1215 -10.184 -4.190 6.029 1.00 0.00 H new ATOM 486 N ASP A1216 -2.240 -7.141 1.160 1.00 0.00 N ATOM 487 CA ASP A1216 -1.699 -8.000 0.114 1.00 0.00 C ATOM 488 C ASP A1216 -0.212 -7.718 -0.088 1.00 0.00 C ATOM 489 O ASP A1216 0.466 -8.411 -0.849 1.00 0.00 O ATOM 490 CB ASP A1216 -2.468 -7.803 -1.196 1.00 0.00 C ATOM 491 CG ASP A1216 -2.310 -6.419 -1.796 1.00 0.00 C ATOM 492 OD1 ASP A1216 -1.974 -5.463 -1.063 1.00 0.00 O ATOM 493 OD2 ASP A1216 -2.526 -6.280 -3.008 1.00 0.00 O ATOM 0 H ASP A1216 -2.244 -6.148 0.925 1.00 0.00 H new ATOM 0 HA ASP A1216 -1.815 -9.038 0.425 1.00 0.00 H new ATOM 0 HB2 ASP A1216 -2.129 -8.544 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A1216 -3.526 -7.993 -1.017 1.00 0.00 H new ATOM 498 N ASN A1217 0.264 -6.679 0.613 1.00 0.00 N ATOM 499 CA ASN A1217 1.681 -6.282 0.648 1.00 0.00 C ATOM 500 C ASN A1217 2.158 -5.721 -0.691 1.00 0.00 C ATOM 501 O ASN A1217 3.348 -5.765 -0.997 1.00 0.00 O ATOM 502 CB ASN A1217 2.589 -7.449 1.081 1.00 0.00 C ATOM 503 CG ASN A1217 2.112 -8.134 2.348 1.00 0.00 C ATOM 504 OD1 ASN A1217 1.749 -7.484 3.325 1.00 0.00 O ATOM 505 ND2 ASN A1217 2.113 -9.455 2.341 1.00 0.00 N ATOM 0 H ASN A1217 -0.334 -6.080 1.182 1.00 0.00 H new ATOM 0 HA ASN A1217 1.755 -5.489 1.392 1.00 0.00 H new ATOM 0 HB2 ASN A1217 2.639 -8.182 0.275 1.00 0.00 H new ATOM 0 HB3 ASN A1217 3.602 -7.076 1.236 1.00 0.00 H new ATOM 0 HD21 ASN A1217 1.805 -9.970 3.166 1.00 0.00 H new ATOM 0 HD22 ASN A1217 2.422 -9.960 1.510 1.00 0.00 H new ATOM 512 N SER A1218 1.240 -5.159 -1.472 1.00 0.00 N ATOM 513 CA SER A1218 1.581 -4.635 -2.792 1.00 0.00 C ATOM 514 C SER A1218 2.354 -3.320 -2.691 1.00 0.00 C ATOM 515 O SER A1218 3.189 -3.017 -3.542 1.00 0.00 O ATOM 516 CB SER A1218 0.318 -4.428 -3.621 1.00 0.00 C ATOM 517 OG SER A1218 -0.708 -3.828 -2.848 1.00 0.00 O ATOM 0 H SER A1218 0.258 -5.055 -1.216 1.00 0.00 H new ATOM 0 HA SER A1218 2.221 -5.368 -3.283 1.00 0.00 H new ATOM 0 HB2 SER A1218 0.544 -3.799 -4.482 1.00 0.00 H new ATOM 0 HB3 SER A1218 -0.028 -5.387 -4.008 1.00 0.00 H new ATOM 0 HG SER A1218 -1.041 -4.473 -2.190 1.00 0.00 H new ATOM 523 N ASP A1219 2.079 -2.553 -1.639 1.00 0.00 N ATOM 524 CA ASP A1219 2.744 -1.271 -1.428 1.00 0.00 C ATOM 525 C ASP A1219 4.233 -1.465 -1.120 1.00 0.00 C ATOM 526 O ASP A1219 5.054 -0.596 -1.411 1.00 0.00 O ATOM 527 CB ASP A1219 2.044 -0.485 -0.308 1.00 0.00 C ATOM 528 CG ASP A1219 2.858 -0.389 0.969 1.00 0.00 C ATOM 529 OD1 ASP A1219 2.747 -1.308 1.803 1.00 0.00 O ATOM 530 OD2 ASP A1219 3.623 0.586 1.100 1.00 0.00 O ATOM 0 H ASP A1219 1.399 -2.798 -0.919 1.00 0.00 H new ATOM 0 HA ASP A1219 2.673 -0.692 -2.349 1.00 0.00 H new ATOM 0 HB2 ASP A1219 1.824 0.521 -0.665 1.00 0.00 H new ATOM 0 HB3 ASP A1219 1.089 -0.960 -0.085 1.00 0.00 H new ATOM 535 N GLU A1220 4.570 -2.615 -0.548 1.00 0.00 N ATOM 536 CA GLU A1220 5.943 -2.913 -0.174 1.00 0.00 C ATOM 537 C GLU A1220 6.648 -3.711 -1.268 1.00 0.00 C ATOM 538 O GLU A1220 7.769 -3.388 -1.655 1.00 0.00 O ATOM 539 CB GLU A1220 5.966 -3.697 1.138 1.00 0.00 C ATOM 540 CG GLU A1220 6.783 -3.034 2.234 1.00 0.00 C ATOM 541 CD GLU A1220 6.059 -1.872 2.880 1.00 0.00 C ATOM 542 OE1 GLU A1220 5.017 -2.091 3.525 1.00 0.00 O ATOM 543 OE2 GLU A1220 6.527 -0.726 2.749 1.00 0.00 O ATOM 0 H GLU A1220 3.906 -3.359 -0.333 1.00 0.00 H new ATOM 0 HA GLU A1220 6.474 -1.970 -0.043 1.00 0.00 H new ATOM 0 HB2 GLU A1220 4.943 -3.829 1.490 1.00 0.00 H new ATOM 0 HB3 GLU A1220 6.369 -4.692 0.949 1.00 0.00 H new ATOM 0 HG2 GLU A1220 7.028 -3.773 2.997 1.00 0.00 H new ATOM 0 HG3 GLU A1220 7.726 -2.682 1.816 1.00 0.00 H new ATOM 550 N ALA A1221 5.972 -4.741 -1.773 1.00 0.00 N ATOM 551 CA ALA A1221 6.567 -5.653 -2.748 1.00 0.00 C ATOM 552 C ALA A1221 6.621 -5.045 -4.146 1.00 0.00 C ATOM 553 O ALA A1221 7.452 -5.437 -4.963 1.00 0.00 O ATOM 554 CB ALA A1221 5.800 -6.966 -2.776 1.00 0.00 C ATOM 0 H ALA A1221 5.009 -4.965 -1.522 1.00 0.00 H new ATOM 0 HA ALA A1221 7.594 -5.840 -2.434 1.00 0.00 H new ATOM 0 HB1 ALA A1221 6.253 -7.637 -3.506 1.00 0.00 H new ATOM 0 HB2 ALA A1221 5.833 -7.428 -1.789 1.00 0.00 H new ATOM 0 HB3 ALA A1221 4.763 -6.776 -3.053 1.00 0.00 H new