USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=11 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 Set 1.1: A1189 THR OG1 : rot -23:sc= 0.622 USER MOD Set 1.2: A1192 GLN : amide:sc= 0.0437 K(o=0.55,f=-0.46) USER MOD Set 1.3: A1203 ASN : amide:sc= -0.12 K(o=0.55,f=-1.9!) USER MOD Single : A1190 SER OG : rot 84:sc= 0.125 USER MOD Single : A1194 LYS NZ :NH3+ 174:sc= 0.0506 (180deg=0.0443) USER MOD Single : A1199 SER OG : rot -58:sc= 0.143 USER MOD Single : A1200 SER OG : rot 180:sc= 0 USER MOD Single : A1201 CYS SG : rot 180:sc= 0 USER MOD Single : A1204 SER OG : rot -112:sc= 1.21 USER MOD Single : A1206 TYR OH : rot 180:sc= 0 USER MOD Single : A1208 CYS SG : rot 180:sc= 0 USER MOD Single : A1212 TYR OH : rot 58:sc= 0.15 USER MOD Single : A1217 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A1218 SER OG : rot 58:sc= 0.143 USER MOD ----------------------------------------------------------------- ATOM 96 N THR A1189 -9.225 8.207 -1.807 1.00 0.00 N ATOM 97 CA THR A1189 -9.033 9.164 -2.873 1.00 0.00 C ATOM 98 C THR A1189 -8.165 8.573 -3.982 1.00 0.00 C ATOM 99 O THR A1189 -7.481 7.567 -3.777 1.00 0.00 O ATOM 100 CB THR A1189 -8.389 10.441 -2.313 1.00 0.00 C ATOM 101 OG1 THR A1189 -7.544 10.104 -1.204 1.00 0.00 O ATOM 102 CG2 THR A1189 -9.459 11.411 -1.845 1.00 0.00 C ATOM 0 HA THR A1189 -10.005 9.411 -3.300 1.00 0.00 H new ATOM 0 HB THR A1189 -7.801 10.911 -3.101 1.00 0.00 H new ATOM 0 HG1 THR A1189 -7.832 9.249 -0.821 1.00 0.00 H new ATOM 0 HG21 THR A1189 -8.987 12.311 -1.451 1.00 0.00 H new ATOM 0 HG22 THR A1189 -10.102 11.676 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A1189 -10.057 10.943 -1.063 1.00 0.00 H new ATOM 110 N SER A1190 -8.189 9.203 -5.148 1.00 0.00 N ATOM 111 CA SER A1190 -7.469 8.706 -6.316 1.00 0.00 C ATOM 112 C SER A1190 -5.952 8.829 -6.146 1.00 0.00 C ATOM 113 O SER A1190 -5.186 8.124 -6.805 1.00 0.00 O ATOM 114 CB SER A1190 -7.924 9.472 -7.557 1.00 0.00 C ATOM 115 OG SER A1190 -9.026 10.322 -7.256 1.00 0.00 O ATOM 0 H SER A1190 -8.704 10.068 -5.313 1.00 0.00 H new ATOM 0 HA SER A1190 -7.698 7.646 -6.430 1.00 0.00 H new ATOM 0 HB2 SER A1190 -7.097 10.066 -7.945 1.00 0.00 H new ATOM 0 HB3 SER A1190 -8.206 8.768 -8.340 1.00 0.00 H new ATOM 0 HG SER A1190 -8.696 11.167 -6.887 1.00 0.00 H new ATOM 121 N ALA A1191 -5.524 9.724 -5.258 1.00 0.00 N ATOM 122 CA ALA A1191 -4.104 9.900 -4.977 1.00 0.00 C ATOM 123 C ALA A1191 -3.619 8.932 -3.896 1.00 0.00 C ATOM 124 O ALA A1191 -2.415 8.807 -3.667 1.00 0.00 O ATOM 125 CB ALA A1191 -3.815 11.337 -4.570 1.00 0.00 C ATOM 0 H ALA A1191 -6.140 10.336 -4.723 1.00 0.00 H new ATOM 0 HA ALA A1191 -3.557 9.676 -5.893 1.00 0.00 H new ATOM 0 HB1 ALA A1191 -2.751 11.450 -4.364 1.00 0.00 H new ATOM 0 HB2 ALA A1191 -4.101 12.009 -5.379 1.00 0.00 H new ATOM 0 HB3 ALA A1191 -4.386 11.583 -3.675 1.00 0.00 H new ATOM 131 N GLN A1192 -4.554 8.246 -3.235 1.00 0.00 N ATOM 132 CA GLN A1192 -4.202 7.265 -2.216 1.00 0.00 C ATOM 133 C GLN A1192 -3.852 5.931 -2.866 1.00 0.00 C ATOM 134 O GLN A1192 -4.247 5.663 -4.001 1.00 0.00 O ATOM 135 CB GLN A1192 -5.344 7.074 -1.214 1.00 0.00 C ATOM 136 CG GLN A1192 -5.070 7.726 0.131 1.00 0.00 C ATOM 137 CD GLN A1192 -6.328 7.986 0.936 1.00 0.00 C ATOM 138 OE1 GLN A1192 -7.395 7.446 0.642 1.00 0.00 O ATOM 139 NE2 GLN A1192 -6.212 8.819 1.956 1.00 0.00 N ATOM 0 H GLN A1192 -5.557 8.354 -3.389 1.00 0.00 H new ATOM 0 HA GLN A1192 -3.333 7.640 -1.676 1.00 0.00 H new ATOM 0 HB2 GLN A1192 -6.261 7.489 -1.633 1.00 0.00 H new ATOM 0 HB3 GLN A1192 -5.516 6.008 -1.066 1.00 0.00 H new ATOM 0 HG2 GLN A1192 -4.403 7.086 0.708 1.00 0.00 H new ATOM 0 HG3 GLN A1192 -4.548 8.669 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN A1192 -5.310 9.245 2.166 1.00 0.00 H new ATOM 0 HE22 GLN A1192 -7.025 9.035 2.533 1.00 0.00 H new ATOM 148 N PHE A1193 -3.107 5.101 -2.150 1.00 0.00 N ATOM 149 CA PHE A1193 -2.700 3.810 -2.671 1.00 0.00 C ATOM 150 C PHE A1193 -3.657 2.717 -2.215 1.00 0.00 C ATOM 151 O PHE A1193 -3.630 2.281 -1.064 1.00 0.00 O ATOM 152 CB PHE A1193 -1.261 3.472 -2.257 1.00 0.00 C ATOM 153 CG PHE A1193 -0.727 2.245 -2.946 1.00 0.00 C ATOM 154 CD1 PHE A1193 -0.286 2.314 -4.257 1.00 0.00 C ATOM 155 CD2 PHE A1193 -0.676 1.026 -2.290 1.00 0.00 C ATOM 156 CE1 PHE A1193 0.194 1.190 -4.901 1.00 0.00 C ATOM 157 CE2 PHE A1193 -0.199 -0.101 -2.929 1.00 0.00 C ATOM 158 CZ PHE A1193 0.239 -0.020 -4.235 1.00 0.00 C ATOM 0 H PHE A1193 -2.774 5.301 -1.207 1.00 0.00 H new ATOM 0 HA PHE A1193 -2.733 3.866 -3.759 1.00 0.00 H new ATOM 0 HB2 PHE A1193 -0.614 4.320 -2.483 1.00 0.00 H new ATOM 0 HB3 PHE A1193 -1.224 3.322 -1.178 1.00 0.00 H new ATOM 0 HD1 PHE A1193 -0.318 3.257 -4.782 1.00 0.00 H new ATOM 0 HD2 PHE A1193 -1.013 0.956 -1.266 1.00 0.00 H new ATOM 0 HE1 PHE A1193 0.534 1.257 -5.924 1.00 0.00 H new ATOM 0 HE2 PHE A1193 -0.169 -1.046 -2.407 1.00 0.00 H new ATOM 0 HZ PHE A1193 0.616 -0.900 -4.735 1.00 0.00 H new ATOM 168 N LYS A1194 -4.515 2.302 -3.126 1.00 0.00 N ATOM 169 CA LYS A1194 -5.416 1.189 -2.902 1.00 0.00 C ATOM 170 C LYS A1194 -4.712 -0.114 -3.285 1.00 0.00 C ATOM 171 O LYS A1194 -4.145 -0.225 -4.374 1.00 0.00 O ATOM 172 CB LYS A1194 -6.704 1.427 -3.700 1.00 0.00 C ATOM 173 CG LYS A1194 -7.724 0.309 -3.610 1.00 0.00 C ATOM 174 CD LYS A1194 -7.573 -0.586 -4.802 1.00 0.00 C ATOM 175 CE LYS A1194 -8.698 -1.592 -4.924 1.00 0.00 C ATOM 176 NZ LYS A1194 -8.363 -2.659 -5.905 1.00 0.00 N ATOM 0 H LYS A1194 -4.607 2.730 -4.047 1.00 0.00 H new ATOM 0 HA LYS A1194 -5.691 1.108 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A1194 -7.166 2.350 -3.350 1.00 0.00 H new ATOM 0 HB3 LYS A1194 -6.443 1.578 -4.747 1.00 0.00 H new ATOM 0 HG2 LYS A1194 -7.579 -0.260 -2.691 1.00 0.00 H new ATOM 0 HG3 LYS A1194 -8.732 0.721 -3.574 1.00 0.00 H new ATOM 0 HD2 LYS A1194 -7.536 0.022 -5.706 1.00 0.00 H new ATOM 0 HD3 LYS A1194 -6.623 -1.116 -4.735 1.00 0.00 H new ATOM 0 HE2 LYS A1194 -8.896 -2.039 -3.950 1.00 0.00 H new ATOM 0 HE3 LYS A1194 -9.611 -1.084 -5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A1194 -9.106 -3.387 -5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A1194 -8.297 -2.247 -6.858 1.00 0.00 H new ATOM 0 HZ3 LYS A1194 -7.451 -3.090 -5.651 1.00 0.00 H new ATOM 190 N CYS A1195 -4.724 -1.072 -2.356 1.00 0.00 N ATOM 191 CA CYS A1195 -4.090 -2.363 -2.521 1.00 0.00 C ATOM 192 C CYS A1195 -4.630 -3.111 -3.741 1.00 0.00 C ATOM 193 O CYS A1195 -5.802 -2.972 -4.086 1.00 0.00 O ATOM 194 CB CYS A1195 -4.353 -3.153 -1.250 1.00 0.00 C ATOM 195 SG CYS A1195 -3.879 -2.280 0.277 1.00 0.00 S ATOM 0 H CYS A1195 -5.186 -0.961 -1.454 1.00 0.00 H new ATOM 0 HA CYS A1195 -3.021 -2.233 -2.690 1.00 0.00 H new ATOM 0 HB2 CYS A1195 -5.414 -3.400 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A1195 -3.808 -4.096 -1.301 1.00 0.00 H new ATOM 200 N ALA A1196 -3.775 -3.909 -4.381 1.00 0.00 N ATOM 201 CA ALA A1196 -4.153 -4.628 -5.602 1.00 0.00 C ATOM 202 C ALA A1196 -5.304 -5.599 -5.352 1.00 0.00 C ATOM 203 O ALA A1196 -6.218 -5.714 -6.169 1.00 0.00 O ATOM 204 CB ALA A1196 -2.954 -5.363 -6.179 1.00 0.00 C ATOM 0 H ALA A1196 -2.816 -4.075 -4.076 1.00 0.00 H new ATOM 0 HA ALA A1196 -4.496 -3.889 -6.326 1.00 0.00 H new ATOM 0 HB1 ALA A1196 -3.252 -5.891 -7.085 1.00 0.00 H new ATOM 0 HB2 ALA A1196 -2.169 -4.646 -6.419 1.00 0.00 H new ATOM 0 HB3 ALA A1196 -2.580 -6.079 -5.448 1.00 0.00 H new ATOM 210 N ASP A1197 -5.263 -6.279 -4.210 1.00 0.00 N ATOM 211 CA ASP A1197 -6.340 -7.182 -3.800 1.00 0.00 C ATOM 212 C ASP A1197 -7.567 -6.381 -3.339 1.00 0.00 C ATOM 213 O ASP A1197 -8.702 -6.854 -3.417 1.00 0.00 O ATOM 214 CB ASP A1197 -5.814 -8.121 -2.697 1.00 0.00 C ATOM 215 CG ASP A1197 -6.851 -8.574 -1.684 1.00 0.00 C ATOM 216 OD1 ASP A1197 -7.532 -9.592 -1.934 1.00 0.00 O ATOM 217 OD2 ASP A1197 -6.952 -7.941 -0.614 1.00 0.00 O ATOM 0 H ASP A1197 -4.491 -6.223 -3.546 1.00 0.00 H new ATOM 0 HA ASP A1197 -6.660 -7.790 -4.646 1.00 0.00 H new ATOM 0 HB2 ASP A1197 -5.381 -9.003 -3.169 1.00 0.00 H new ATOM 0 HB3 ASP A1197 -5.007 -7.615 -2.166 1.00 0.00 H new ATOM 222 N GLY A1198 -7.328 -5.145 -2.915 1.00 0.00 N ATOM 223 CA GLY A1198 -8.404 -4.288 -2.449 1.00 0.00 C ATOM 224 C GLY A1198 -8.595 -4.382 -0.956 1.00 0.00 C ATOM 225 O GLY A1198 -9.695 -4.174 -0.445 1.00 0.00 O ATOM 0 H GLY A1198 -6.402 -4.718 -2.886 1.00 0.00 H new ATOM 0 HA2 GLY A1198 -8.189 -3.255 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A1198 -9.331 -4.565 -2.951 1.00 0.00 H new ATOM 229 N SER A1199 -7.515 -4.707 -0.264 1.00 0.00 N ATOM 230 CA SER A1199 -7.521 -4.834 1.181 1.00 0.00 C ATOM 231 C SER A1199 -7.778 -3.490 1.855 1.00 0.00 C ATOM 232 O SER A1199 -8.724 -3.345 2.626 1.00 0.00 O ATOM 233 CB SER A1199 -6.181 -5.397 1.637 1.00 0.00 C ATOM 234 OG SER A1199 -5.437 -5.884 0.531 1.00 0.00 O ATOM 0 H SER A1199 -6.607 -4.890 -0.692 1.00 0.00 H new ATOM 0 HA SER A1199 -8.327 -5.509 1.468 1.00 0.00 H new ATOM 0 HB2 SER A1199 -5.612 -4.623 2.151 1.00 0.00 H new ATOM 0 HB3 SER A1199 -6.344 -6.202 2.354 1.00 0.00 H new ATOM 0 HG SER A1199 -5.953 -6.578 0.070 1.00 0.00 H new ATOM 240 N SER A1200 -6.934 -2.509 1.561 1.00 0.00 N ATOM 241 CA SER A1200 -7.061 -1.189 2.162 1.00 0.00 C ATOM 242 C SER A1200 -6.636 -0.102 1.183 1.00 0.00 C ATOM 243 O SER A1200 -6.286 -0.380 0.034 1.00 0.00 O ATOM 244 CB SER A1200 -6.201 -1.106 3.431 1.00 0.00 C ATOM 245 OG SER A1200 -6.543 -2.127 4.356 1.00 0.00 O ATOM 0 H SER A1200 -6.154 -2.603 0.910 1.00 0.00 H new ATOM 0 HA SER A1200 -8.108 -1.032 2.421 1.00 0.00 H new ATOM 0 HB2 SER A1200 -5.148 -1.192 3.165 1.00 0.00 H new ATOM 0 HB3 SER A1200 -6.333 -0.130 3.899 1.00 0.00 H new ATOM 0 HG SER A1200 -5.978 -2.049 5.153 1.00 0.00 H new ATOM 251 N CYS A1201 -6.710 1.135 1.640 1.00 0.00 N ATOM 252 CA CYS A1201 -6.155 2.260 0.913 1.00 0.00 C ATOM 253 C CYS A1201 -5.380 3.143 1.872 1.00 0.00 C ATOM 254 O CYS A1201 -5.958 3.772 2.761 1.00 0.00 O ATOM 255 CB CYS A1201 -7.244 3.075 0.214 1.00 0.00 C ATOM 256 SG CYS A1201 -8.930 2.396 0.372 1.00 0.00 S ATOM 0 H CYS A1201 -7.155 1.387 2.523 1.00 0.00 H new ATOM 0 HA CYS A1201 -5.489 1.873 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A1201 -7.236 4.087 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A1201 -6.997 3.153 -0.845 1.00 0.00 H new ATOM 0 HG CYS A1201 -9.769 3.167 -0.255 1.00 0.00 H new ATOM 261 N ILE A1202 -4.072 3.161 1.708 1.00 0.00 N ATOM 262 CA ILE A1202 -3.205 3.950 2.564 1.00 0.00 C ATOM 263 C ILE A1202 -2.729 5.183 1.823 1.00 0.00 C ATOM 264 O ILE A1202 -2.898 5.284 0.609 1.00 0.00 O ATOM 265 CB ILE A1202 -1.977 3.147 3.053 1.00 0.00 C ATOM 266 CG1 ILE A1202 -1.393 2.284 1.926 1.00 0.00 C ATOM 267 CG2 ILE A1202 -2.359 2.282 4.242 1.00 0.00 C ATOM 268 CD1 ILE A1202 0.080 2.528 1.675 1.00 0.00 C ATOM 0 H ILE A1202 -3.582 2.634 0.985 1.00 0.00 H new ATOM 0 HA ILE A1202 -3.790 4.235 3.438 1.00 0.00 H new ATOM 0 HB ILE A1202 -1.208 3.855 3.363 1.00 0.00 H new ATOM 0 HG12 ILE A1202 -1.542 1.232 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A1202 -1.946 2.478 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A1202 -1.487 1.721 4.579 1.00 0.00 H new ATOM 0 HG22 ILE A1202 -2.718 2.916 5.053 1.00 0.00 H new ATOM 0 HG23 ILE A1202 -3.147 1.588 3.949 1.00 0.00 H new ATOM 0 HD11 ILE A1202 0.423 1.883 0.866 1.00 0.00 H new ATOM 0 HD12 ILE A1202 0.234 3.571 1.398 1.00 0.00 H new ATOM 0 HD13 ILE A1202 0.645 2.306 2.580 1.00 0.00 H new ATOM 280 N ASN A1203 -2.143 6.122 2.548 1.00 0.00 N ATOM 281 CA ASN A1203 -1.603 7.318 1.925 1.00 0.00 C ATOM 282 C ASN A1203 -0.382 6.966 1.089 1.00 0.00 C ATOM 283 O ASN A1203 0.351 6.025 1.410 1.00 0.00 O ATOM 284 CB ASN A1203 -1.235 8.364 2.979 1.00 0.00 C ATOM 285 CG ASN A1203 -2.342 9.377 3.211 1.00 0.00 C ATOM 286 OD1 ASN A1203 -3.108 9.694 2.301 1.00 0.00 O ATOM 287 ND2 ASN A1203 -2.437 9.888 4.429 1.00 0.00 N ATOM 0 H ASN A1203 -2.030 6.080 3.561 1.00 0.00 H new ATOM 0 HA ASN A1203 -2.370 7.742 1.276 1.00 0.00 H new ATOM 0 HB2 ASN A1203 -1.005 7.862 3.919 1.00 0.00 H new ATOM 0 HB3 ASN A1203 -0.330 8.886 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A1203 -3.165 10.571 4.640 1.00 0.00 H new ATOM 0 HD22 ASN A1203 -1.782 9.599 5.156 1.00 0.00 H new ATOM 294 N SER A1204 -0.165 7.726 0.025 1.00 0.00 N ATOM 295 CA SER A1204 0.947 7.492 -0.893 1.00 0.00 C ATOM 296 C SER A1204 2.293 7.733 -0.206 1.00 0.00 C ATOM 297 O SER A1204 3.319 7.201 -0.625 1.00 0.00 O ATOM 298 CB SER A1204 0.802 8.407 -2.110 1.00 0.00 C ATOM 299 OG SER A1204 -0.276 9.318 -1.932 1.00 0.00 O ATOM 0 H SER A1204 -0.752 8.521 -0.228 1.00 0.00 H new ATOM 0 HA SER A1204 0.920 6.450 -1.213 1.00 0.00 H new ATOM 0 HB2 SER A1204 1.728 8.959 -2.268 1.00 0.00 H new ATOM 0 HB3 SER A1204 0.633 7.807 -3.004 1.00 0.00 H new ATOM 0 HG SER A1204 -0.996 9.100 -2.560 1.00 0.00 H new ATOM 305 N ARG A1205 2.269 8.511 0.874 1.00 0.00 N ATOM 306 CA ARG A1205 3.472 8.804 1.640 1.00 0.00 C ATOM 307 C ARG A1205 3.897 7.604 2.494 1.00 0.00 C ATOM 308 O ARG A1205 4.997 7.586 3.048 1.00 0.00 O ATOM 309 CB ARG A1205 3.251 10.035 2.526 1.00 0.00 C ATOM 310 CG ARG A1205 2.196 9.846 3.606 1.00 0.00 C ATOM 311 CD ARG A1205 2.452 10.754 4.797 1.00 0.00 C ATOM 312 NE ARG A1205 3.548 10.261 5.639 1.00 0.00 N ATOM 313 CZ ARG A1205 3.601 10.404 6.966 1.00 0.00 C ATOM 314 NH1 ARG A1205 2.609 10.994 7.625 1.00 0.00 N ATOM 315 NH2 ARG A1205 4.649 9.939 7.636 1.00 0.00 N ATOM 0 H ARG A1205 1.423 8.951 1.238 1.00 0.00 H new ATOM 0 HA ARG A1205 4.276 9.014 0.934 1.00 0.00 H new ATOM 0 HB2 ARG A1205 4.196 10.302 3.000 1.00 0.00 H new ATOM 0 HB3 ARG A1205 2.962 10.876 1.895 1.00 0.00 H new ATOM 0 HG2 ARG A1205 1.209 10.055 3.193 1.00 0.00 H new ATOM 0 HG3 ARG A1205 2.191 8.806 3.934 1.00 0.00 H new ATOM 0 HD2 ARG A1205 2.690 11.757 4.443 1.00 0.00 H new ATOM 0 HD3 ARG A1205 1.544 10.833 5.394 1.00 0.00 H new ATOM 0 HE ARG A1205 4.320 9.777 5.181 1.00 0.00 H new ATOM 0 HH11 ARG A1205 1.796 11.343 7.117 1.00 0.00 H new ATOM 0 HH12 ARG A1205 2.661 11.098 8.638 1.00 0.00 H new ATOM 0 HH21 ARG A1205 5.408 9.475 7.137 1.00 0.00 H new ATOM 0 HH22 ARG A1205 4.695 10.046 8.649 1.00 0.00 H new ATOM 329 N TYR A1206 3.028 6.601 2.588 1.00 0.00 N ATOM 330 CA TYR A1206 3.319 5.402 3.362 1.00 0.00 C ATOM 331 C TYR A1206 3.733 4.252 2.450 1.00 0.00 C ATOM 332 O TYR A1206 3.904 3.126 2.907 1.00 0.00 O ATOM 333 CB TYR A1206 2.101 4.981 4.190 1.00 0.00 C ATOM 334 CG TYR A1206 1.834 5.866 5.382 1.00 0.00 C ATOM 335 CD1 TYR A1206 2.666 5.844 6.497 1.00 0.00 C ATOM 336 CD2 TYR A1206 0.747 6.726 5.393 1.00 0.00 C ATOM 337 CE1 TYR A1206 2.419 6.659 7.587 1.00 0.00 C ATOM 338 CE2 TYR A1206 0.495 7.542 6.475 1.00 0.00 C ATOM 339 CZ TYR A1206 1.331 7.506 7.569 1.00 0.00 C ATOM 340 OH TYR A1206 1.074 8.326 8.648 1.00 0.00 O ATOM 0 H TYR A1206 2.114 6.597 2.135 1.00 0.00 H new ATOM 0 HA TYR A1206 4.145 5.637 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A1206 1.221 4.979 3.547 1.00 0.00 H new ATOM 0 HB3 TYR A1206 2.246 3.957 4.535 1.00 0.00 H new ATOM 0 HD1 TYR A1206 3.518 5.180 6.512 1.00 0.00 H new ATOM 0 HD2 TYR A1206 0.086 6.757 4.539 1.00 0.00 H new ATOM 0 HE1 TYR A1206 3.073 6.632 8.446 1.00 0.00 H new ATOM 0 HE2 TYR A1206 -0.355 8.208 6.465 1.00 0.00 H new ATOM 0 HH TYR A1206 0.271 8.859 8.470 1.00 0.00 H new ATOM 350 N ARG A1207 3.870 4.526 1.160 1.00 0.00 N ATOM 351 CA ARG A1207 4.331 3.511 0.223 1.00 0.00 C ATOM 352 C ARG A1207 5.827 3.279 0.430 1.00 0.00 C ATOM 353 O ARG A1207 6.622 4.218 0.332 1.00 0.00 O ATOM 354 CB ARG A1207 4.026 3.936 -1.222 1.00 0.00 C ATOM 355 CG ARG A1207 4.636 3.030 -2.282 1.00 0.00 C ATOM 356 CD ARG A1207 3.567 2.275 -3.054 1.00 0.00 C ATOM 357 NE ARG A1207 3.979 2.000 -4.431 1.00 0.00 N ATOM 358 CZ ARG A1207 3.603 2.720 -5.490 1.00 0.00 C ATOM 359 NH1 ARG A1207 2.766 3.742 -5.347 1.00 0.00 N ATOM 360 NH2 ARG A1207 4.055 2.399 -6.697 1.00 0.00 N ATOM 0 H ARG A1207 3.671 5.434 0.741 1.00 0.00 H new ATOM 0 HA ARG A1207 3.803 2.575 0.407 1.00 0.00 H new ATOM 0 HB2 ARG A1207 2.945 3.962 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG A1207 4.391 4.952 -1.375 1.00 0.00 H new ATOM 0 HG2 ARG A1207 5.232 3.627 -2.973 1.00 0.00 H new ATOM 0 HG3 ARG A1207 5.314 2.320 -1.808 1.00 0.00 H new ATOM 0 HD2 ARG A1207 3.348 1.336 -2.546 1.00 0.00 H new ATOM 0 HD3 ARG A1207 2.645 2.856 -3.060 1.00 0.00 H new ATOM 0 HE ARG A1207 4.596 1.204 -4.592 1.00 0.00 H new ATOM 0 HH11 ARG A1207 2.406 3.981 -4.423 1.00 0.00 H new ATOM 0 HH12 ARG A1207 2.483 4.287 -6.161 1.00 0.00 H new ATOM 0 HH21 ARG A1207 4.686 1.606 -6.811 1.00 0.00 H new ATOM 0 HH22 ARG A1207 3.771 2.946 -7.510 1.00 0.00 H new ATOM 374 N CYS A1208 6.177 2.030 0.747 1.00 0.00 N ATOM 375 CA CYS A1208 7.550 1.637 1.080 1.00 0.00 C ATOM 376 C CYS A1208 8.030 2.350 2.349 1.00 0.00 C ATOM 377 O CYS A1208 9.031 3.066 2.335 1.00 0.00 O ATOM 378 CB CYS A1208 8.507 1.906 -0.091 1.00 0.00 C ATOM 379 SG CYS A1208 8.172 0.904 -1.580 1.00 0.00 S ATOM 0 H CYS A1208 5.512 1.257 0.780 1.00 0.00 H new ATOM 0 HA CYS A1208 7.550 0.564 1.271 1.00 0.00 H new ATOM 0 HB2 CYS A1208 8.449 2.961 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A1208 9.528 1.716 0.239 1.00 0.00 H new ATOM 0 HG CYS A1208 9.030 1.206 -2.509 1.00 0.00 H new ATOM 384 N ASP A1209 7.305 2.152 3.448 1.00 0.00 N ATOM 385 CA ASP A1209 7.658 2.783 4.717 1.00 0.00 C ATOM 386 C ASP A1209 8.315 1.780 5.665 1.00 0.00 C ATOM 387 O ASP A1209 9.180 2.145 6.459 1.00 0.00 O ATOM 388 CB ASP A1209 6.424 3.446 5.370 1.00 0.00 C ATOM 389 CG ASP A1209 5.550 2.496 6.180 1.00 0.00 C ATOM 390 OD1 ASP A1209 5.825 2.297 7.381 1.00 0.00 O ATOM 391 OD2 ASP A1209 4.573 1.957 5.621 1.00 0.00 O ATOM 0 H ASP A1209 6.473 1.562 3.485 1.00 0.00 H new ATOM 0 HA ASP A1209 8.385 3.568 4.510 1.00 0.00 H new ATOM 0 HB2 ASP A1209 6.762 4.252 6.021 1.00 0.00 H new ATOM 0 HB3 ASP A1209 5.816 3.901 4.588 1.00 0.00 H new ATOM 396 N GLY A1210 7.920 0.518 5.559 1.00 0.00 N ATOM 397 CA GLY A1210 8.485 -0.514 6.402 1.00 0.00 C ATOM 398 C GLY A1210 7.438 -1.498 6.888 1.00 0.00 C ATOM 399 O GLY A1210 7.702 -2.698 6.987 1.00 0.00 O ATOM 0 H GLY A1210 7.214 0.191 4.900 1.00 0.00 H new ATOM 0 HA2 GLY A1210 9.255 -1.051 5.848 1.00 0.00 H new ATOM 0 HA3 GLY A1210 8.973 -0.052 7.261 1.00 0.00 H new ATOM 403 N VAL A1211 6.247 -0.993 7.186 1.00 0.00 N ATOM 404 CA VAL A1211 5.163 -1.836 7.682 1.00 0.00 C ATOM 405 C VAL A1211 4.195 -2.177 6.556 1.00 0.00 C ATOM 406 O VAL A1211 3.605 -1.284 5.952 1.00 0.00 O ATOM 407 CB VAL A1211 4.380 -1.161 8.832 1.00 0.00 C ATOM 408 CG1 VAL A1211 3.373 -2.131 9.436 1.00 0.00 C ATOM 409 CG2 VAL A1211 5.324 -0.643 9.906 1.00 0.00 C ATOM 0 H VAL A1211 6.006 -0.006 7.094 1.00 0.00 H new ATOM 0 HA VAL A1211 5.623 -2.746 8.068 1.00 0.00 H new ATOM 0 HB VAL A1211 3.840 -0.311 8.415 1.00 0.00 H new ATOM 0 HG11 VAL A1211 2.832 -1.638 10.243 1.00 0.00 H new ATOM 0 HG12 VAL A1211 2.668 -2.449 8.668 1.00 0.00 H new ATOM 0 HG13 VAL A1211 3.897 -3.002 9.830 1.00 0.00 H new ATOM 0 HG21 VAL A1211 4.747 -0.173 10.702 1.00 0.00 H new ATOM 0 HG22 VAL A1211 5.899 -1.473 10.316 1.00 0.00 H new ATOM 0 HG23 VAL A1211 6.004 0.089 9.470 1.00 0.00 H new ATOM 419 N TYR A1212 4.036 -3.465 6.283 1.00 0.00 N ATOM 420 CA TYR A1212 3.138 -3.925 5.228 1.00 0.00 C ATOM 421 C TYR A1212 1.686 -3.653 5.609 1.00 0.00 C ATOM 422 O TYR A1212 1.188 -4.160 6.618 1.00 0.00 O ATOM 423 CB TYR A1212 3.345 -5.419 4.961 1.00 0.00 C ATOM 424 CG TYR A1212 4.461 -5.716 3.987 1.00 0.00 C ATOM 425 CD1 TYR A1212 4.222 -5.759 2.621 1.00 0.00 C ATOM 426 CD2 TYR A1212 5.755 -5.955 4.432 1.00 0.00 C ATOM 427 CE1 TYR A1212 5.239 -6.037 1.727 1.00 0.00 C ATOM 428 CE2 TYR A1212 6.777 -6.231 3.543 1.00 0.00 C ATOM 429 CZ TYR A1212 6.513 -6.270 2.192 1.00 0.00 C ATOM 430 OH TYR A1212 7.526 -6.538 1.298 1.00 0.00 O ATOM 0 H TYR A1212 4.519 -4.214 6.779 1.00 0.00 H new ATOM 0 HA TYR A1212 3.368 -3.374 4.316 1.00 0.00 H new ATOM 0 HB2 TYR A1212 3.556 -5.921 5.905 1.00 0.00 H new ATOM 0 HB3 TYR A1212 2.417 -5.842 4.576 1.00 0.00 H new ATOM 0 HD1 TYR A1212 3.225 -5.572 2.250 1.00 0.00 H new ATOM 0 HD2 TYR A1212 5.966 -5.925 5.491 1.00 0.00 H new ATOM 0 HE1 TYR A1212 5.034 -6.071 0.667 1.00 0.00 H new ATOM 0 HE2 TYR A1212 7.777 -6.415 3.906 1.00 0.00 H new ATOM 0 HH TYR A1212 7.611 -5.793 0.667 1.00 0.00 H new ATOM 440 N ASP A1213 1.020 -2.837 4.808 1.00 0.00 N ATOM 441 CA ASP A1213 -0.341 -2.408 5.100 1.00 0.00 C ATOM 442 C ASP A1213 -1.341 -3.237 4.320 1.00 0.00 C ATOM 443 O ASP A1213 -2.394 -3.611 4.841 1.00 0.00 O ATOM 444 CB ASP A1213 -0.518 -0.925 4.766 1.00 0.00 C ATOM 445 CG ASP A1213 0.088 -0.017 5.814 1.00 0.00 C ATOM 446 OD1 ASP A1213 -0.282 -0.135 6.999 1.00 0.00 O ATOM 447 OD2 ASP A1213 0.946 0.818 5.455 1.00 0.00 O ATOM 0 H ASP A1213 1.403 -2.455 3.943 1.00 0.00 H new ATOM 0 HA ASP A1213 -0.522 -2.553 6.165 1.00 0.00 H new ATOM 0 HB2 ASP A1213 -0.058 -0.716 3.800 1.00 0.00 H new ATOM 0 HB3 ASP A1213 -1.581 -0.703 4.668 1.00 0.00 H new ATOM 452 N CYS A1214 -1.006 -3.527 3.074 1.00 0.00 N ATOM 453 CA CYS A1214 -1.839 -4.326 2.217 1.00 0.00 C ATOM 454 C CYS A1214 -1.643 -5.804 2.527 1.00 0.00 C ATOM 455 O CYS A1214 -0.515 -6.249 2.740 1.00 0.00 O ATOM 456 CB CYS A1214 -1.463 -4.027 0.774 1.00 0.00 C ATOM 457 SG CYS A1214 -1.853 -2.327 0.245 1.00 0.00 S ATOM 0 H CYS A1214 -0.142 -3.209 2.634 1.00 0.00 H new ATOM 0 HA CYS A1214 -2.890 -4.086 2.381 1.00 0.00 H new ATOM 0 HB2 CYS A1214 -0.395 -4.201 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A1214 -1.982 -4.728 0.121 1.00 0.00 H new ATOM 462 N ARG A1215 -2.736 -6.567 2.557 1.00 0.00 N ATOM 463 CA ARG A1215 -2.662 -7.997 2.857 1.00 0.00 C ATOM 464 C ARG A1215 -2.097 -8.771 1.668 1.00 0.00 C ATOM 465 O ARG A1215 -1.632 -9.901 1.812 1.00 0.00 O ATOM 466 CB ARG A1215 -4.036 -8.545 3.259 1.00 0.00 C ATOM 467 CG ARG A1215 -4.993 -8.702 2.097 1.00 0.00 C ATOM 468 CD ARG A1215 -6.275 -9.404 2.509 1.00 0.00 C ATOM 469 NE ARG A1215 -7.166 -8.533 3.281 1.00 0.00 N ATOM 470 CZ ARG A1215 -8.349 -8.090 2.845 1.00 0.00 C ATOM 471 NH1 ARG A1215 -8.754 -8.339 1.604 1.00 0.00 N ATOM 472 NH2 ARG A1215 -9.113 -7.358 3.647 1.00 0.00 N ATOM 0 H ARG A1215 -3.679 -6.221 2.378 1.00 0.00 H new ATOM 0 HA ARG A1215 -1.986 -8.129 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A1215 -3.904 -9.513 3.742 1.00 0.00 H new ATOM 0 HB3 ARG A1215 -4.481 -7.878 3.997 1.00 0.00 H new ATOM 0 HG2 ARG A1215 -5.232 -7.720 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A1215 -4.508 -9.269 1.302 1.00 0.00 H new ATOM 0 HD2 ARG A1215 -6.796 -9.755 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A1215 -6.029 -10.285 3.102 1.00 0.00 H new ATOM 0 HE ARG A1215 -6.863 -8.246 4.212 1.00 0.00 H new ATOM 0 HH11 ARG A1215 -8.159 -8.874 0.971 1.00 0.00 H new ATOM 0 HH12 ARG A1215 -9.659 -7.995 1.284 1.00 0.00 H new ATOM 0 HH21 ARG A1215 -8.796 -7.136 4.591 1.00 0.00 H new ATOM 0 HH22 ARG A1215 -10.017 -7.017 3.319 1.00 0.00 H new ATOM 486 N ASP A1216 -2.146 -8.150 0.494 1.00 0.00 N ATOM 487 CA ASP A1216 -1.550 -8.716 -0.712 1.00 0.00 C ATOM 488 C ASP A1216 -0.149 -8.147 -0.925 1.00 0.00 C ATOM 489 O ASP A1216 0.516 -8.457 -1.918 1.00 0.00 O ATOM 490 CB ASP A1216 -2.433 -8.432 -1.928 1.00 0.00 C ATOM 491 CG ASP A1216 -2.521 -6.960 -2.260 1.00 0.00 C ATOM 492 OD1 ASP A1216 -2.933 -6.168 -1.392 1.00 0.00 O ATOM 493 OD2 ASP A1216 -2.182 -6.587 -3.393 1.00 0.00 O ATOM 0 H ASP A1216 -2.597 -7.246 0.351 1.00 0.00 H new ATOM 0 HA ASP A1216 -1.472 -9.796 -0.588 1.00 0.00 H new ATOM 0 HB2 ASP A1216 -2.040 -8.971 -2.790 1.00 0.00 H new ATOM 0 HB3 ASP A1216 -3.435 -8.818 -1.741 1.00 0.00 H new ATOM 498 N ASN A1217 0.260 -7.282 0.013 1.00 0.00 N ATOM 499 CA ASN A1217 1.640 -6.795 0.140 1.00 0.00 C ATOM 500 C ASN A1217 2.048 -5.845 -0.987 1.00 0.00 C ATOM 501 O ASN A1217 3.233 -5.611 -1.187 1.00 0.00 O ATOM 502 CB ASN A1217 2.626 -7.974 0.207 1.00 0.00 C ATOM 503 CG ASN A1217 2.640 -8.669 1.555 1.00 0.00 C ATOM 504 OD1 ASN A1217 1.652 -8.662 2.290 1.00 0.00 O ATOM 505 ND2 ASN A1217 3.760 -9.286 1.886 1.00 0.00 N ATOM 0 H ASN A1217 -0.369 -6.895 0.716 1.00 0.00 H new ATOM 0 HA ASN A1217 1.678 -6.227 1.069 1.00 0.00 H new ATOM 0 HB2 ASN A1217 2.368 -8.699 -0.565 1.00 0.00 H new ATOM 0 HB3 ASN A1217 3.629 -7.613 -0.018 1.00 0.00 H new ATOM 0 HD21 ASN A1217 3.827 -9.779 2.777 1.00 0.00 H new ATOM 0 HD22 ASN A1217 4.558 -9.270 1.251 1.00 0.00 H new ATOM 512 N SER A1218 1.077 -5.273 -1.696 1.00 0.00 N ATOM 513 CA SER A1218 1.363 -4.440 -2.865 1.00 0.00 C ATOM 514 C SER A1218 2.041 -3.120 -2.490 1.00 0.00 C ATOM 515 O SER A1218 2.843 -2.585 -3.261 1.00 0.00 O ATOM 516 CB SER A1218 0.069 -4.161 -3.627 1.00 0.00 C ATOM 517 OG SER A1218 -1.051 -4.192 -2.758 1.00 0.00 O ATOM 0 H SER A1218 0.084 -5.370 -1.482 1.00 0.00 H new ATOM 0 HA SER A1218 2.059 -4.992 -3.497 1.00 0.00 H new ATOM 0 HB2 SER A1218 0.131 -3.186 -4.111 1.00 0.00 H new ATOM 0 HB3 SER A1218 -0.059 -4.901 -4.417 1.00 0.00 H new ATOM 0 HG SER A1218 -0.931 -3.529 -2.046 1.00 0.00 H new ATOM 523 N ASP A1219 1.741 -2.623 -1.292 1.00 0.00 N ATOM 524 CA ASP A1219 2.226 -1.318 -0.840 1.00 0.00 C ATOM 525 C ASP A1219 3.737 -1.302 -0.643 1.00 0.00 C ATOM 526 O ASP A1219 4.387 -0.280 -0.876 1.00 0.00 O ATOM 527 CB ASP A1219 1.523 -0.896 0.464 1.00 0.00 C ATOM 528 CG ASP A1219 1.753 -1.853 1.627 1.00 0.00 C ATOM 529 OD1 ASP A1219 1.519 -3.074 1.463 1.00 0.00 O ATOM 530 OD2 ASP A1219 2.132 -1.391 2.709 1.00 0.00 O ATOM 0 H ASP A1219 1.159 -3.109 -0.610 1.00 0.00 H new ATOM 0 HA ASP A1219 1.986 -0.602 -1.626 1.00 0.00 H new ATOM 0 HB2 ASP A1219 1.872 0.097 0.749 1.00 0.00 H new ATOM 0 HB3 ASP A1219 0.452 -0.816 0.278 1.00 0.00 H new ATOM 535 N GLU A1220 4.297 -2.433 -0.232 1.00 0.00 N ATOM 536 CA GLU A1220 5.721 -2.509 0.045 1.00 0.00 C ATOM 537 C GLU A1220 6.413 -3.540 -0.843 1.00 0.00 C ATOM 538 O GLU A1220 7.527 -3.977 -0.553 1.00 0.00 O ATOM 539 CB GLU A1220 5.947 -2.829 1.518 1.00 0.00 C ATOM 540 CG GLU A1220 6.696 -1.746 2.265 1.00 0.00 C ATOM 541 CD GLU A1220 5.768 -0.715 2.864 1.00 0.00 C ATOM 542 OE1 GLU A1220 4.933 -0.140 2.138 1.00 0.00 O ATOM 543 OE2 GLU A1220 5.868 -0.453 4.067 1.00 0.00 O ATOM 0 H GLU A1220 3.788 -3.304 -0.085 1.00 0.00 H new ATOM 0 HA GLU A1220 6.162 -1.538 -0.181 1.00 0.00 H new ATOM 0 HB2 GLU A1220 4.982 -2.989 1.999 1.00 0.00 H new ATOM 0 HB3 GLU A1220 6.502 -3.764 1.597 1.00 0.00 H new ATOM 0 HG2 GLU A1220 7.291 -2.200 3.057 1.00 0.00 H new ATOM 0 HG3 GLU A1220 7.392 -1.254 1.586 1.00 0.00 H new ATOM 550 N ALA A1221 5.738 -3.944 -1.912 1.00 0.00 N ATOM 551 CA ALA A1221 6.356 -4.789 -2.924 1.00 0.00 C ATOM 552 C ALA A1221 6.519 -4.011 -4.219 1.00 0.00 C ATOM 553 O ALA A1221 7.475 -4.220 -4.967 1.00 0.00 O ATOM 554 CB ALA A1221 5.543 -6.050 -3.161 1.00 0.00 C ATOM 0 H ALA A1221 4.765 -3.701 -2.100 1.00 0.00 H new ATOM 0 HA ALA A1221 7.339 -5.091 -2.563 1.00 0.00 H new ATOM 0 HB1 ALA A1221 6.031 -6.660 -3.922 1.00 0.00 H new ATOM 0 HB2 ALA A1221 5.472 -6.617 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A1221 4.543 -5.780 -3.499 1.00 0.00 H new