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: A1194 LYS NZ :NH3+ 147:sc= 0.137 (180deg=0.0463) USER MOD Set 1.2: A1201 CYS SG : rot -50:sc= -1.72! USER MOD Set 2.1: A1192 GLN : amide:sc= -0.418 K(o=1.4,f=-1.4!) USER MOD Set 2.2: A1203 ASN : amide:sc= 0.39 K(o=1.4,f=-1.9) USER MOD Set 2.3: A1204 SER OG : rot -106:sc= 1.41 USER MOD Set 3.1: A1189 THR OG1 : rot 28:sc= 0.342 USER MOD Set 3.2: A1190 SER OG : rot 180:sc= 0.17 USER MOD Single : A1199 SER OG : rot -86:sc= 1.66 USER MOD Single : A1200 SER OG : rot 77:sc= 0.226 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 180:sc= 0 USER MOD Single : A1217 ASN : amide:sc= -0.0456 K(o=-0.046,f=-2.4!) USER MOD Single : A1218 SER OG : rot 150:sc= 0.11 USER MOD ----------------------------------------------------------------- ATOM 96 N THR A1189 -9.126 8.115 -2.042 1.00 0.00 N ATOM 97 CA THR A1189 -9.369 8.720 -3.337 1.00 0.00 C ATOM 98 C THR A1189 -8.213 8.376 -4.289 1.00 0.00 C ATOM 99 O THR A1189 -7.428 7.469 -4.004 1.00 0.00 O ATOM 100 CB THR A1189 -9.569 10.259 -3.187 1.00 0.00 C ATOM 101 OG1 THR A1189 -10.021 10.845 -4.415 1.00 0.00 O ATOM 102 CG2 THR A1189 -8.294 10.956 -2.727 1.00 0.00 C ATOM 0 HA THR A1189 -10.287 8.319 -3.766 1.00 0.00 H new ATOM 0 HB THR A1189 -10.332 10.401 -2.422 1.00 0.00 H new ATOM 0 HG1 THR A1189 -10.522 10.179 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A1189 -8.477 12.027 -2.635 1.00 0.00 H new ATOM 0 HG22 THR A1189 -7.989 10.556 -1.760 1.00 0.00 H new ATOM 0 HG23 THR A1189 -7.502 10.785 -3.456 1.00 0.00 H new ATOM 110 N SER A1190 -8.102 9.104 -5.397 1.00 0.00 N ATOM 111 CA SER A1190 -7.094 8.844 -6.423 1.00 0.00 C ATOM 112 C SER A1190 -5.672 9.118 -5.922 1.00 0.00 C ATOM 113 O SER A1190 -4.692 8.691 -6.538 1.00 0.00 O ATOM 114 CB SER A1190 -7.391 9.714 -7.643 1.00 0.00 C ATOM 115 OG SER A1190 -8.597 10.443 -7.461 1.00 0.00 O ATOM 0 H SER A1190 -8.711 9.894 -5.610 1.00 0.00 H new ATOM 0 HA SER A1190 -7.144 7.787 -6.686 1.00 0.00 H new ATOM 0 HB2 SER A1190 -6.565 10.405 -7.812 1.00 0.00 H new ATOM 0 HB3 SER A1190 -7.470 9.088 -8.532 1.00 0.00 H new ATOM 0 HG SER A1190 -8.768 10.995 -8.252 1.00 0.00 H new ATOM 121 N ALA A1191 -5.563 9.833 -4.808 1.00 0.00 N ATOM 122 CA ALA A1191 -4.270 10.155 -4.222 1.00 0.00 C ATOM 123 C ALA A1191 -3.766 9.042 -3.306 1.00 0.00 C ATOM 124 O ALA A1191 -2.584 8.991 -2.980 1.00 0.00 O ATOM 125 CB ALA A1191 -4.354 11.461 -3.449 1.00 0.00 C ATOM 0 H ALA A1191 -6.361 10.202 -4.291 1.00 0.00 H new ATOM 0 HA ALA A1191 -3.558 10.260 -5.041 1.00 0.00 H new ATOM 0 HB1 ALA A1191 -3.381 11.691 -3.016 1.00 0.00 H new ATOM 0 HB2 ALA A1191 -4.650 12.265 -4.123 1.00 0.00 H new ATOM 0 HB3 ALA A1191 -5.092 11.366 -2.653 1.00 0.00 H new ATOM 131 N GLN A1192 -4.659 8.150 -2.897 1.00 0.00 N ATOM 132 CA GLN A1192 -4.297 7.092 -1.965 1.00 0.00 C ATOM 133 C GLN A1192 -4.041 5.776 -2.693 1.00 0.00 C ATOM 134 O GLN A1192 -4.593 5.527 -3.765 1.00 0.00 O ATOM 135 CB GLN A1192 -5.389 6.914 -0.911 1.00 0.00 C ATOM 136 CG GLN A1192 -5.211 7.832 0.289 1.00 0.00 C ATOM 137 CD GLN A1192 -6.035 9.097 0.195 1.00 0.00 C ATOM 138 OE1 GLN A1192 -7.205 9.071 -0.180 1.00 0.00 O ATOM 139 NE2 GLN A1192 -5.426 10.210 0.551 1.00 0.00 N ATOM 0 H GLN A1192 -5.635 8.138 -3.195 1.00 0.00 H new ATOM 0 HA GLN A1192 -3.372 7.385 -1.468 1.00 0.00 H new ATOM 0 HB2 GLN A1192 -6.361 7.105 -1.367 1.00 0.00 H new ATOM 0 HB3 GLN A1192 -5.394 5.878 -0.572 1.00 0.00 H new ATOM 0 HG2 GLN A1192 -5.486 7.293 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A1192 -4.158 8.097 0.383 1.00 0.00 H new ATOM 0 HE21 GLN A1192 -4.453 10.184 0.856 1.00 0.00 H new ATOM 0 HE22 GLN A1192 -5.928 11.098 0.522 1.00 0.00 H new ATOM 148 N PHE A1193 -3.207 4.937 -2.096 1.00 0.00 N ATOM 149 CA PHE A1193 -2.841 3.657 -2.682 1.00 0.00 C ATOM 150 C PHE A1193 -3.828 2.575 -2.254 1.00 0.00 C ATOM 151 O PHE A1193 -3.988 2.303 -1.066 1.00 0.00 O ATOM 152 CB PHE A1193 -1.417 3.263 -2.260 1.00 0.00 C ATOM 153 CG PHE A1193 -1.019 1.870 -2.676 1.00 0.00 C ATOM 154 CD1 PHE A1193 -0.782 1.570 -4.007 1.00 0.00 C ATOM 155 CD2 PHE A1193 -0.890 0.860 -1.734 1.00 0.00 C ATOM 156 CE1 PHE A1193 -0.425 0.291 -4.392 1.00 0.00 C ATOM 157 CE2 PHE A1193 -0.532 -0.418 -2.113 1.00 0.00 C ATOM 158 CZ PHE A1193 -0.300 -0.704 -3.443 1.00 0.00 C ATOM 0 H PHE A1193 -2.767 5.124 -1.195 1.00 0.00 H new ATOM 0 HA PHE A1193 -2.873 3.754 -3.767 1.00 0.00 H new ATOM 0 HB2 PHE A1193 -0.712 3.975 -2.689 1.00 0.00 H new ATOM 0 HB3 PHE A1193 -1.334 3.345 -1.176 1.00 0.00 H new ATOM 0 HD1 PHE A1193 -0.877 2.345 -4.753 1.00 0.00 H new ATOM 0 HD2 PHE A1193 -1.072 1.076 -0.692 1.00 0.00 H new ATOM 0 HE1 PHE A1193 -0.244 0.071 -5.434 1.00 0.00 H new ATOM 0 HE2 PHE A1193 -0.433 -1.194 -1.369 1.00 0.00 H new ATOM 0 HZ PHE A1193 -0.021 -1.704 -3.741 1.00 0.00 H new ATOM 168 N LYS A1194 -4.492 1.971 -3.222 1.00 0.00 N ATOM 169 CA LYS A1194 -5.387 0.861 -2.949 1.00 0.00 C ATOM 170 C LYS A1194 -4.608 -0.451 -2.953 1.00 0.00 C ATOM 171 O LYS A1194 -3.614 -0.581 -3.669 1.00 0.00 O ATOM 172 CB LYS A1194 -6.507 0.812 -3.988 1.00 0.00 C ATOM 173 CG LYS A1194 -7.719 0.012 -3.540 1.00 0.00 C ATOM 174 CD LYS A1194 -8.923 0.906 -3.308 1.00 0.00 C ATOM 175 CE LYS A1194 -10.221 0.147 -3.506 1.00 0.00 C ATOM 176 NZ LYS A1194 -11.064 0.149 -2.279 1.00 0.00 N ATOM 0 H LYS A1194 -4.428 2.231 -4.206 1.00 0.00 H new ATOM 0 HA LYS A1194 -5.833 1.005 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A1194 -6.820 1.830 -4.221 1.00 0.00 H new ATOM 0 HB3 LYS A1194 -6.117 0.380 -4.910 1.00 0.00 H new ATOM 0 HG2 LYS A1194 -7.961 -0.737 -4.294 1.00 0.00 H new ATOM 0 HG3 LYS A1194 -7.482 -0.526 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A1194 -8.887 1.312 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A1194 -8.887 1.753 -3.993 1.00 0.00 H new ATOM 0 HE2 LYS A1194 -10.779 0.593 -4.329 1.00 0.00 H new ATOM 0 HE3 LYS A1194 -9.999 -0.881 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A1194 -12.069 0.154 -2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A1194 -10.860 -0.702 -1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A1194 -10.853 0.996 -1.714 1.00 0.00 H new ATOM 190 N CYS A1195 -5.055 -1.406 -2.143 1.00 0.00 N ATOM 191 CA CYS A1195 -4.460 -2.737 -2.102 1.00 0.00 C ATOM 192 C CYS A1195 -4.618 -3.434 -3.454 1.00 0.00 C ATOM 193 O CYS A1195 -5.474 -3.052 -4.253 1.00 0.00 O ATOM 194 CB CYS A1195 -5.131 -3.564 -1.002 1.00 0.00 C ATOM 195 SG CYS A1195 -4.038 -4.019 0.386 1.00 0.00 S ATOM 0 H CYS A1195 -5.836 -1.280 -1.499 1.00 0.00 H new ATOM 0 HA CYS A1195 -3.396 -2.644 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A1195 -5.978 -3.002 -0.610 1.00 0.00 H new ATOM 0 HB3 CYS A1195 -5.531 -4.476 -1.445 1.00 0.00 H new ATOM 200 N ALA A1196 -3.806 -4.456 -3.702 1.00 0.00 N ATOM 201 CA ALA A1196 -3.802 -5.143 -4.993 1.00 0.00 C ATOM 202 C ALA A1196 -5.107 -5.901 -5.243 1.00 0.00 C ATOM 203 O ALA A1196 -5.545 -6.035 -6.387 1.00 0.00 O ATOM 204 CB ALA A1196 -2.613 -6.081 -5.087 1.00 0.00 C ATOM 0 H ALA A1196 -3.140 -4.829 -3.026 1.00 0.00 H new ATOM 0 HA ALA A1196 -3.717 -4.383 -5.769 1.00 0.00 H new ATOM 0 HB1 ALA A1196 -2.623 -6.585 -6.053 1.00 0.00 H new ATOM 0 HB2 ALA A1196 -1.690 -5.510 -4.985 1.00 0.00 H new ATOM 0 HB3 ALA A1196 -2.671 -6.822 -4.290 1.00 0.00 H new ATOM 210 N ASP A1197 -5.721 -6.393 -4.173 1.00 0.00 N ATOM 211 CA ASP A1197 -7.018 -7.052 -4.262 1.00 0.00 C ATOM 212 C ASP A1197 -8.123 -6.019 -4.476 1.00 0.00 C ATOM 213 O ASP A1197 -9.146 -6.307 -5.096 1.00 0.00 O ATOM 214 CB ASP A1197 -7.284 -7.863 -2.989 1.00 0.00 C ATOM 215 CG ASP A1197 -8.625 -8.566 -2.996 1.00 0.00 C ATOM 216 OD1 ASP A1197 -8.813 -9.492 -3.810 1.00 0.00 O ATOM 217 OD2 ASP A1197 -9.486 -8.207 -2.168 1.00 0.00 O ATOM 0 H ASP A1197 -5.338 -6.347 -3.229 1.00 0.00 H new ATOM 0 HA ASP A1197 -7.010 -7.731 -5.114 1.00 0.00 H new ATOM 0 HB2 ASP A1197 -6.494 -8.604 -2.867 1.00 0.00 H new ATOM 0 HB3 ASP A1197 -7.234 -7.199 -2.126 1.00 0.00 H new ATOM 222 N GLY A1198 -7.886 -4.807 -3.990 1.00 0.00 N ATOM 223 CA GLY A1198 -8.858 -3.739 -4.135 1.00 0.00 C ATOM 224 C GLY A1198 -9.724 -3.566 -2.904 1.00 0.00 C ATOM 225 O GLY A1198 -10.770 -2.921 -2.961 1.00 0.00 O ATOM 0 H GLY A1198 -7.034 -4.543 -3.496 1.00 0.00 H new ATOM 0 HA2 GLY A1198 -8.337 -2.804 -4.342 1.00 0.00 H new ATOM 0 HA3 GLY A1198 -9.494 -3.946 -4.996 1.00 0.00 H new ATOM 229 N SER A1199 -9.291 -4.134 -1.788 1.00 0.00 N ATOM 230 CA SER A1199 -10.052 -4.060 -0.550 1.00 0.00 C ATOM 231 C SER A1199 -9.747 -2.770 0.217 1.00 0.00 C ATOM 232 O SER A1199 -10.538 -1.824 0.197 1.00 0.00 O ATOM 233 CB SER A1199 -9.749 -5.289 0.312 1.00 0.00 C ATOM 234 OG SER A1199 -8.831 -6.151 -0.347 1.00 0.00 O ATOM 0 H SER A1199 -8.415 -4.652 -1.715 1.00 0.00 H new ATOM 0 HA SER A1199 -11.114 -4.047 -0.796 1.00 0.00 H new ATOM 0 HB2 SER A1199 -9.336 -4.974 1.270 1.00 0.00 H new ATOM 0 HB3 SER A1199 -10.673 -5.827 0.524 1.00 0.00 H new ATOM 0 HG SER A1199 -9.321 -6.763 -0.935 1.00 0.00 H new ATOM 240 N SER A1200 -8.599 -2.732 0.878 1.00 0.00 N ATOM 241 CA SER A1200 -8.220 -1.591 1.698 1.00 0.00 C ATOM 242 C SER A1200 -7.494 -0.531 0.871 1.00 0.00 C ATOM 243 O SER A1200 -7.062 -0.796 -0.252 1.00 0.00 O ATOM 244 CB SER A1200 -7.322 -2.075 2.834 1.00 0.00 C ATOM 245 OG SER A1200 -6.744 -3.334 2.518 1.00 0.00 O ATOM 0 H SER A1200 -7.910 -3.484 0.862 1.00 0.00 H new ATOM 0 HA SER A1200 -9.122 -1.133 2.103 1.00 0.00 H new ATOM 0 HB2 SER A1200 -6.535 -1.344 3.018 1.00 0.00 H new ATOM 0 HB3 SER A1200 -7.902 -2.156 3.753 1.00 0.00 H new ATOM 0 HG SER A1200 -6.012 -3.207 1.879 1.00 0.00 H new ATOM 251 N CYS A1201 -7.386 0.674 1.420 1.00 0.00 N ATOM 252 CA CYS A1201 -6.617 1.740 0.798 1.00 0.00 C ATOM 253 C CYS A1201 -5.866 2.533 1.862 1.00 0.00 C ATOM 254 O CYS A1201 -6.459 2.992 2.839 1.00 0.00 O ATOM 255 CB CYS A1201 -7.514 2.689 -0.009 1.00 0.00 C ATOM 256 SG CYS A1201 -9.294 2.277 0.002 1.00 0.00 S ATOM 0 H CYS A1201 -7.826 0.936 2.302 1.00 0.00 H new ATOM 0 HA CYS A1201 -5.908 1.277 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A1201 -7.389 3.699 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A1201 -7.167 2.700 -1.042 1.00 0.00 H new ATOM 0 HG CYS A1201 -9.451 1.022 -0.299 1.00 0.00 H new ATOM 261 N ILE A1202 -4.566 2.679 1.671 1.00 0.00 N ATOM 262 CA ILE A1202 -3.725 3.452 2.579 1.00 0.00 C ATOM 263 C ILE A1202 -3.255 4.721 1.879 1.00 0.00 C ATOM 264 O ILE A1202 -3.434 4.859 0.673 1.00 0.00 O ATOM 265 CB ILE A1202 -2.495 2.645 3.056 1.00 0.00 C ATOM 266 CG1 ILE A1202 -1.953 1.762 1.927 1.00 0.00 C ATOM 267 CG2 ILE A1202 -2.853 1.802 4.272 1.00 0.00 C ATOM 268 CD1 ILE A1202 -0.464 1.513 2.014 1.00 0.00 C ATOM 0 H ILE A1202 -4.062 2.268 0.886 1.00 0.00 H new ATOM 0 HA ILE A1202 -4.323 3.700 3.456 1.00 0.00 H new ATOM 0 HB ILE A1202 -1.712 3.348 3.341 1.00 0.00 H new ATOM 0 HG12 ILE A1202 -2.474 0.805 1.944 1.00 0.00 H new ATOM 0 HG13 ILE A1202 -2.179 2.232 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A1202 -1.977 1.240 4.596 1.00 0.00 H new ATOM 0 HG22 ILE A1202 -3.186 2.453 5.081 1.00 0.00 H new ATOM 0 HG23 ILE A1202 -3.653 1.109 4.011 1.00 0.00 H new ATOM 0 HD11 ILE A1202 -0.152 0.881 1.183 1.00 0.00 H new ATOM 0 HD12 ILE A1202 0.067 2.464 1.967 1.00 0.00 H new ATOM 0 HD13 ILE A1202 -0.233 1.015 2.956 1.00 0.00 H new ATOM 280 N ASN A1203 -2.666 5.648 2.624 1.00 0.00 N ATOM 281 CA ASN A1203 -2.185 6.895 2.034 1.00 0.00 C ATOM 282 C ASN A1203 -0.925 6.668 1.212 1.00 0.00 C ATOM 283 O ASN A1203 -0.241 5.654 1.362 1.00 0.00 O ATOM 284 CB ASN A1203 -1.908 7.947 3.108 1.00 0.00 C ATOM 285 CG ASN A1203 -2.785 9.170 2.946 1.00 0.00 C ATOM 286 OD1 ASN A1203 -2.742 9.847 1.921 1.00 0.00 O ATOM 287 ND2 ASN A1203 -3.590 9.456 3.955 1.00 0.00 N ATOM 0 H ASN A1203 -2.510 5.564 3.628 1.00 0.00 H new ATOM 0 HA ASN A1203 -2.974 7.260 1.377 1.00 0.00 H new ATOM 0 HB2 ASN A1203 -2.073 7.511 4.093 1.00 0.00 H new ATOM 0 HB3 ASN A1203 -0.860 8.244 3.062 1.00 0.00 H new ATOM 0 HD21 ASN A1203 -4.208 10.266 3.901 1.00 0.00 H new ATOM 0 HD22 ASN A1203 -3.593 8.867 4.788 1.00 0.00 H new ATOM 294 N SER A1204 -0.617 7.630 0.353 1.00 0.00 N ATOM 295 CA SER A1204 0.564 7.567 -0.503 1.00 0.00 C ATOM 296 C SER A1204 1.855 7.725 0.302 1.00 0.00 C ATOM 297 O SER A1204 2.933 7.369 -0.169 1.00 0.00 O ATOM 298 CB SER A1204 0.475 8.653 -1.570 1.00 0.00 C ATOM 299 OG SER A1204 -0.540 9.592 -1.244 1.00 0.00 O ATOM 0 H SER A1204 -1.176 8.474 0.229 1.00 0.00 H new ATOM 0 HA SER A1204 0.591 6.585 -0.975 1.00 0.00 H new ATOM 0 HB2 SER A1204 1.434 9.163 -1.659 1.00 0.00 H new ATOM 0 HB3 SER A1204 0.263 8.202 -2.539 1.00 0.00 H new ATOM 0 HG SER A1204 -1.317 9.449 -1.824 1.00 0.00 H new ATOM 305 N ARG A1205 1.738 8.236 1.528 1.00 0.00 N ATOM 306 CA ARG A1205 2.890 8.377 2.403 1.00 0.00 C ATOM 307 C ARG A1205 3.201 7.042 3.078 1.00 0.00 C ATOM 308 O ARG A1205 4.218 6.887 3.748 1.00 0.00 O ATOM 309 CB ARG A1205 2.629 9.460 3.451 1.00 0.00 C ATOM 310 CG ARG A1205 1.483 9.137 4.395 1.00 0.00 C ATOM 311 CD ARG A1205 1.865 9.379 5.844 1.00 0.00 C ATOM 312 NE ARG A1205 3.122 8.718 6.207 1.00 0.00 N ATOM 313 CZ ARG A1205 4.194 9.346 6.700 1.00 0.00 C ATOM 314 NH1 ARG A1205 4.151 10.645 6.976 1.00 0.00 N ATOM 315 NH2 ARG A1205 5.304 8.661 6.934 1.00 0.00 N ATOM 0 H ARG A1205 0.858 8.557 1.932 1.00 0.00 H new ATOM 0 HA ARG A1205 3.753 8.675 1.807 1.00 0.00 H new ATOM 0 HB2 ARG A1205 3.536 9.613 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A1205 2.415 10.400 2.943 1.00 0.00 H new ATOM 0 HG2 ARG A1205 0.618 9.749 4.140 1.00 0.00 H new ATOM 0 HG3 ARG A1205 1.187 8.096 4.266 1.00 0.00 H new ATOM 0 HD2 ARG A1205 1.957 10.451 6.019 1.00 0.00 H new ATOM 0 HD3 ARG A1205 1.067 9.018 6.493 1.00 0.00 H new ATOM 0 HE ARG A1205 3.183 7.709 6.074 1.00 0.00 H new ATOM 0 HH11 ARG A1205 3.294 11.173 6.812 1.00 0.00 H new ATOM 0 HH12 ARG A1205 4.975 11.114 7.352 1.00 0.00 H new ATOM 0 HH21 ARG A1205 5.337 7.661 6.738 1.00 0.00 H new ATOM 0 HH22 ARG A1205 6.126 9.134 7.310 1.00 0.00 H new ATOM 329 N TYR A1206 2.300 6.082 2.889 1.00 0.00 N ATOM 330 CA TYR A1206 2.468 4.744 3.422 1.00 0.00 C ATOM 331 C TYR A1206 2.891 3.792 2.314 1.00 0.00 C ATOM 332 O TYR A1206 2.702 2.583 2.405 1.00 0.00 O ATOM 333 CB TYR A1206 1.168 4.260 4.054 1.00 0.00 C ATOM 334 CG TYR A1206 0.829 4.952 5.356 1.00 0.00 C ATOM 335 CD1 TYR A1206 1.580 4.724 6.503 1.00 0.00 C ATOM 336 CD2 TYR A1206 -0.237 5.838 5.438 1.00 0.00 C ATOM 337 CE1 TYR A1206 1.277 5.359 7.693 1.00 0.00 C ATOM 338 CE2 TYR A1206 -0.545 6.478 6.623 1.00 0.00 C ATOM 339 CZ TYR A1206 0.215 6.235 7.747 1.00 0.00 C ATOM 340 OH TYR A1206 -0.086 6.871 8.930 1.00 0.00 O ATOM 0 H TYR A1206 1.437 6.215 2.362 1.00 0.00 H new ATOM 0 HA TYR A1206 3.244 4.767 4.187 1.00 0.00 H new ATOM 0 HB2 TYR A1206 0.352 4.414 3.348 1.00 0.00 H new ATOM 0 HB3 TYR A1206 1.238 3.187 4.231 1.00 0.00 H new ATOM 0 HD1 TYR A1206 2.414 4.039 6.464 1.00 0.00 H new ATOM 0 HD2 TYR A1206 -0.836 6.030 4.560 1.00 0.00 H new ATOM 0 HE1 TYR A1206 1.870 5.169 8.576 1.00 0.00 H new ATOM 0 HE2 TYR A1206 -1.377 7.165 6.668 1.00 0.00 H new ATOM 0 HH TYR A1206 -0.862 7.456 8.799 1.00 0.00 H new ATOM 350 N ARG A1207 3.416 4.351 1.243 1.00 0.00 N ATOM 351 CA ARG A1207 4.022 3.558 0.186 1.00 0.00 C ATOM 352 C ARG A1207 5.543 3.595 0.316 1.00 0.00 C ATOM 353 O ARG A1207 6.142 4.667 0.239 1.00 0.00 O ATOM 354 CB ARG A1207 3.595 4.077 -1.189 1.00 0.00 C ATOM 355 CG ARG A1207 4.023 3.184 -2.343 1.00 0.00 C ATOM 356 CD ARG A1207 2.900 2.251 -2.764 1.00 0.00 C ATOM 357 NE ARG A1207 3.401 0.979 -3.285 1.00 0.00 N ATOM 358 CZ ARG A1207 3.204 0.556 -4.535 1.00 0.00 C ATOM 359 NH1 ARG A1207 2.631 1.348 -5.429 1.00 0.00 N ATOM 360 NH2 ARG A1207 3.606 -0.651 -4.900 1.00 0.00 N ATOM 0 H ARG A1207 3.436 5.357 1.079 1.00 0.00 H new ATOM 0 HA ARG A1207 3.681 2.527 0.284 1.00 0.00 H new ATOM 0 HB2 ARG A1207 2.510 4.182 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG A1207 4.014 5.072 -1.337 1.00 0.00 H new ATOM 0 HG2 ARG A1207 4.324 3.800 -3.190 1.00 0.00 H new ATOM 0 HG3 ARG A1207 4.894 2.599 -2.049 1.00 0.00 H new ATOM 0 HD2 ARG A1207 2.250 2.061 -1.910 1.00 0.00 H new ATOM 0 HD3 ARG A1207 2.292 2.739 -3.526 1.00 0.00 H new ATOM 0 HE ARG A1207 3.933 0.379 -2.654 1.00 0.00 H new ATOM 0 HH11 ARG A1207 2.337 2.288 -5.164 1.00 0.00 H new ATOM 0 HH12 ARG A1207 2.484 1.018 -6.383 1.00 0.00 H new ATOM 0 HH21 ARG A1207 4.068 -1.261 -4.225 1.00 0.00 H new ATOM 0 HH22 ARG A1207 3.454 -0.972 -5.856 1.00 0.00 H new ATOM 374 N CYS A1208 6.142 2.416 0.530 1.00 0.00 N ATOM 375 CA CYS A1208 7.597 2.260 0.651 1.00 0.00 C ATOM 376 C CYS A1208 8.152 2.987 1.878 1.00 0.00 C ATOM 377 O CYS A1208 8.665 4.101 1.775 1.00 0.00 O ATOM 378 CB CYS A1208 8.316 2.745 -0.616 1.00 0.00 C ATOM 379 SG CYS A1208 8.083 1.673 -2.071 1.00 0.00 S ATOM 0 H CYS A1208 5.628 1.540 0.624 1.00 0.00 H new ATOM 0 HA CYS A1208 7.787 1.194 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A1208 7.963 3.747 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A1208 9.383 2.825 -0.406 1.00 0.00 H new ATOM 0 HG CYS A1208 8.727 2.171 -3.085 1.00 0.00 H new ATOM 384 N ASP A1209 8.053 2.346 3.039 1.00 0.00 N ATOM 385 CA ASP A1209 8.595 2.916 4.269 1.00 0.00 C ATOM 386 C ASP A1209 9.377 1.871 5.062 1.00 0.00 C ATOM 387 O ASP A1209 10.381 2.193 5.695 1.00 0.00 O ATOM 388 CB ASP A1209 7.487 3.533 5.140 1.00 0.00 C ATOM 389 CG ASP A1209 6.271 2.640 5.300 1.00 0.00 C ATOM 390 OD1 ASP A1209 6.295 1.731 6.155 1.00 0.00 O ATOM 391 OD2 ASP A1209 5.278 2.848 4.573 1.00 0.00 O ATOM 0 H ASP A1209 7.605 1.437 3.154 1.00 0.00 H new ATOM 0 HA ASP A1209 9.281 3.713 3.982 1.00 0.00 H new ATOM 0 HB2 ASP A1209 7.894 3.758 6.126 1.00 0.00 H new ATOM 0 HB3 ASP A1209 7.176 4.481 4.700 1.00 0.00 H new ATOM 396 N GLY A1210 8.923 0.625 5.018 1.00 0.00 N ATOM 397 CA GLY A1210 9.613 -0.450 5.701 1.00 0.00 C ATOM 398 C GLY A1210 8.662 -1.498 6.249 1.00 0.00 C ATOM 399 O GLY A1210 8.997 -2.682 6.305 1.00 0.00 O ATOM 0 H GLY A1210 8.082 0.339 4.517 1.00 0.00 H new ATOM 0 HA2 GLY A1210 10.312 -0.924 5.012 1.00 0.00 H new ATOM 0 HA3 GLY A1210 10.203 -0.036 6.519 1.00 0.00 H new ATOM 403 N VAL A1211 7.467 -1.069 6.641 1.00 0.00 N ATOM 404 CA VAL A1211 6.486 -1.968 7.239 1.00 0.00 C ATOM 405 C VAL A1211 5.335 -2.224 6.277 1.00 0.00 C ATOM 406 O VAL A1211 4.728 -1.284 5.777 1.00 0.00 O ATOM 407 CB VAL A1211 5.916 -1.400 8.558 1.00 0.00 C ATOM 408 CG1 VAL A1211 5.128 -2.462 9.306 1.00 0.00 C ATOM 409 CG2 VAL A1211 7.025 -0.841 9.436 1.00 0.00 C ATOM 0 H VAL A1211 7.154 -0.102 6.555 1.00 0.00 H new ATOM 0 HA VAL A1211 7.005 -2.902 7.455 1.00 0.00 H new ATOM 0 HB VAL A1211 5.239 -0.584 8.306 1.00 0.00 H new ATOM 0 HG11 VAL A1211 4.736 -2.040 10.231 1.00 0.00 H new ATOM 0 HG12 VAL A1211 4.301 -2.806 8.685 1.00 0.00 H new ATOM 0 HG13 VAL A1211 5.781 -3.303 9.539 1.00 0.00 H new ATOM 0 HG21 VAL A1211 6.596 -0.448 10.358 1.00 0.00 H new ATOM 0 HG22 VAL A1211 7.734 -1.633 9.675 1.00 0.00 H new ATOM 0 HG23 VAL A1211 7.541 -0.041 8.905 1.00 0.00 H new ATOM 419 N TYR A1212 5.038 -3.493 6.031 1.00 0.00 N ATOM 420 CA TYR A1212 3.953 -3.876 5.133 1.00 0.00 C ATOM 421 C TYR A1212 2.595 -3.504 5.734 1.00 0.00 C ATOM 422 O TYR A1212 2.200 -4.021 6.782 1.00 0.00 O ATOM 423 CB TYR A1212 4.014 -5.377 4.840 1.00 0.00 C ATOM 424 CG TYR A1212 5.156 -5.777 3.928 1.00 0.00 C ATOM 425 CD1 TYR A1212 6.430 -6.009 4.431 1.00 0.00 C ATOM 426 CD2 TYR A1212 4.957 -5.932 2.564 1.00 0.00 C ATOM 427 CE1 TYR A1212 7.470 -6.380 3.602 1.00 0.00 C ATOM 428 CE2 TYR A1212 5.990 -6.306 1.728 1.00 0.00 C ATOM 429 CZ TYR A1212 7.242 -6.527 2.251 1.00 0.00 C ATOM 430 OH TYR A1212 8.272 -6.894 1.417 1.00 0.00 O ATOM 0 H TYR A1212 5.537 -4.281 6.444 1.00 0.00 H new ATOM 0 HA TYR A1212 4.072 -3.331 4.197 1.00 0.00 H new ATOM 0 HB2 TYR A1212 4.107 -5.918 5.782 1.00 0.00 H new ATOM 0 HB3 TYR A1212 3.073 -5.687 4.386 1.00 0.00 H new ATOM 0 HD1 TYR A1212 6.610 -5.897 5.490 1.00 0.00 H new ATOM 0 HD2 TYR A1212 3.976 -5.757 2.148 1.00 0.00 H new ATOM 0 HE1 TYR A1212 8.455 -6.554 4.009 1.00 0.00 H new ATOM 0 HE2 TYR A1212 5.815 -6.424 0.669 1.00 0.00 H new ATOM 0 HH TYR A1212 7.942 -6.954 0.496 1.00 0.00 H new ATOM 440 N ASP A1213 1.891 -2.603 5.061 1.00 0.00 N ATOM 441 CA ASP A1213 0.639 -2.052 5.576 1.00 0.00 C ATOM 442 C ASP A1213 -0.563 -2.661 4.870 1.00 0.00 C ATOM 443 O ASP A1213 -1.620 -2.847 5.474 1.00 0.00 O ATOM 444 CB ASP A1213 0.611 -0.532 5.403 1.00 0.00 C ATOM 445 CG ASP A1213 1.531 0.188 6.366 1.00 0.00 C ATOM 446 OD1 ASP A1213 1.409 -0.023 7.590 1.00 0.00 O ATOM 447 OD2 ASP A1213 2.381 0.973 5.897 1.00 0.00 O ATOM 0 H ASP A1213 2.166 -2.235 4.151 1.00 0.00 H new ATOM 0 HA ASP A1213 0.584 -2.299 6.636 1.00 0.00 H new ATOM 0 HB2 ASP A1213 0.896 -0.282 4.381 1.00 0.00 H new ATOM 0 HB3 ASP A1213 -0.409 -0.174 5.546 1.00 0.00 H new ATOM 452 N CYS A1214 -0.403 -2.966 3.590 1.00 0.00 N ATOM 453 CA CYS A1214 -1.482 -3.550 2.810 1.00 0.00 C ATOM 454 C CYS A1214 -1.616 -5.030 3.129 1.00 0.00 C ATOM 455 O CYS A1214 -0.623 -5.705 3.400 1.00 0.00 O ATOM 456 CB CYS A1214 -1.231 -3.364 1.312 1.00 0.00 C ATOM 457 SG CYS A1214 -2.608 -2.580 0.410 1.00 0.00 S ATOM 0 H CYS A1214 0.463 -2.819 3.071 1.00 0.00 H new ATOM 0 HA CYS A1214 -2.408 -3.040 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A1214 -0.334 -2.759 1.179 1.00 0.00 H new ATOM 0 HB3 CYS A1214 -1.028 -4.338 0.866 1.00 0.00 H new ATOM 462 N ARG A1215 -2.846 -5.527 3.091 1.00 0.00 N ATOM 463 CA ARG A1215 -3.121 -6.943 3.317 1.00 0.00 C ATOM 464 C ARG A1215 -2.656 -7.783 2.127 1.00 0.00 C ATOM 465 O ARG A1215 -2.560 -9.007 2.213 1.00 0.00 O ATOM 466 CB ARG A1215 -4.613 -7.154 3.577 1.00 0.00 C ATOM 467 CG ARG A1215 -5.478 -6.959 2.352 1.00 0.00 C ATOM 468 CD ARG A1215 -6.898 -7.446 2.589 1.00 0.00 C ATOM 469 NE ARG A1215 -7.489 -8.028 1.384 1.00 0.00 N ATOM 470 CZ ARG A1215 -7.544 -9.339 1.129 1.00 0.00 C ATOM 471 NH1 ARG A1215 -7.035 -10.216 1.985 1.00 0.00 N ATOM 472 NH2 ARG A1215 -8.117 -9.772 0.015 1.00 0.00 N ATOM 0 H ARG A1215 -3.677 -4.966 2.904 1.00 0.00 H new ATOM 0 HA ARG A1215 -2.564 -7.268 4.196 1.00 0.00 H new ATOM 0 HB2 ARG A1215 -4.766 -8.162 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A1215 -4.938 -6.463 4.354 1.00 0.00 H new ATOM 0 HG2 ARG A1215 -5.495 -5.903 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A1215 -5.044 -7.497 1.509 1.00 0.00 H new ATOM 0 HD2 ARG A1215 -6.898 -8.189 3.387 1.00 0.00 H new ATOM 0 HD3 ARG A1215 -7.514 -6.614 2.929 1.00 0.00 H new ATOM 0 HE ARG A1215 -7.885 -7.391 0.693 1.00 0.00 H new ATOM 0 HH11 ARG A1215 -6.597 -9.892 2.847 1.00 0.00 H new ATOM 0 HH12 ARG A1215 -7.082 -11.214 1.781 1.00 0.00 H new ATOM 0 HH21 ARG A1215 -8.515 -9.105 -0.646 1.00 0.00 H new ATOM 0 HH22 ARG A1215 -8.160 -10.772 -0.181 1.00 0.00 H new ATOM 486 N ASP A1216 -2.370 -7.101 1.022 1.00 0.00 N ATOM 487 CA ASP A1216 -1.833 -7.739 -0.174 1.00 0.00 C ATOM 488 C ASP A1216 -0.317 -7.668 -0.165 1.00 0.00 C ATOM 489 O ASP A1216 0.347 -8.289 -0.998 1.00 0.00 O ATOM 490 CB ASP A1216 -2.340 -7.035 -1.427 1.00 0.00 C ATOM 491 CG ASP A1216 -3.728 -7.463 -1.825 1.00 0.00 C ATOM 492 OD1 ASP A1216 -3.864 -8.519 -2.475 1.00 0.00 O ATOM 493 OD2 ASP A1216 -4.682 -6.725 -1.517 1.00 0.00 O ATOM 0 H ASP A1216 -2.504 -6.094 0.931 1.00 0.00 H new ATOM 0 HA ASP A1216 -2.160 -8.779 -0.178 1.00 0.00 H new ATOM 0 HB2 ASP A1216 -2.332 -5.958 -1.259 1.00 0.00 H new ATOM 0 HB3 ASP A1216 -1.655 -7.234 -2.251 1.00 0.00 H new ATOM 498 N ASN A1217 0.209 -6.867 0.773 1.00 0.00 N ATOM 499 CA ASN A1217 1.645 -6.590 0.898 1.00 0.00 C ATOM 500 C ASN A1217 2.180 -5.857 -0.335 1.00 0.00 C ATOM 501 O ASN A1217 3.386 -5.787 -0.552 1.00 0.00 O ATOM 502 CB ASN A1217 2.438 -7.884 1.142 1.00 0.00 C ATOM 503 CG ASN A1217 2.125 -8.518 2.484 1.00 0.00 C ATOM 504 OD1 ASN A1217 2.256 -7.889 3.531 1.00 0.00 O ATOM 505 ND2 ASN A1217 1.704 -9.771 2.462 1.00 0.00 N ATOM 0 H ASN A1217 -0.358 -6.389 1.473 1.00 0.00 H new ATOM 0 HA ASN A1217 1.778 -5.939 1.762 1.00 0.00 H new ATOM 0 HB2 ASN A1217 2.216 -8.597 0.348 1.00 0.00 H new ATOM 0 HB3 ASN A1217 3.505 -7.667 1.087 1.00 0.00 H new ATOM 0 HD21 ASN A1217 1.476 -10.248 3.334 1.00 0.00 H new ATOM 0 HD22 ASN A1217 1.608 -10.261 1.573 1.00 0.00 H new ATOM 512 N SER A1218 1.269 -5.276 -1.115 1.00 0.00 N ATOM 513 CA SER A1218 1.606 -4.652 -2.389 1.00 0.00 C ATOM 514 C SER A1218 2.310 -3.310 -2.200 1.00 0.00 C ATOM 515 O SER A1218 3.004 -2.838 -3.096 1.00 0.00 O ATOM 516 CB SER A1218 0.329 -4.452 -3.206 1.00 0.00 C ATOM 517 OG SER A1218 -0.784 -4.202 -2.356 1.00 0.00 O ATOM 0 H SER A1218 0.278 -5.226 -0.880 1.00 0.00 H new ATOM 0 HA SER A1218 2.294 -5.313 -2.916 1.00 0.00 H new ATOM 0 HB2 SER A1218 0.460 -3.617 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A1218 0.137 -5.338 -3.811 1.00 0.00 H new ATOM 0 HG SER A1218 -1.430 -3.631 -2.822 1.00 0.00 H new ATOM 523 N ASP A1219 2.137 -2.717 -1.025 1.00 0.00 N ATOM 524 CA ASP A1219 2.684 -1.397 -0.735 1.00 0.00 C ATOM 525 C ASP A1219 4.207 -1.424 -0.682 1.00 0.00 C ATOM 526 O ASP A1219 4.859 -0.462 -1.089 1.00 0.00 O ATOM 527 CB ASP A1219 2.117 -0.845 0.584 1.00 0.00 C ATOM 528 CG ASP A1219 2.320 -1.771 1.777 1.00 0.00 C ATOM 529 OD1 ASP A1219 1.852 -2.934 1.722 1.00 0.00 O ATOM 530 OD2 ASP A1219 2.912 -1.344 2.772 1.00 0.00 O ATOM 0 H ASP A1219 1.618 -3.133 -0.252 1.00 0.00 H new ATOM 0 HA ASP A1219 2.385 -0.736 -1.548 1.00 0.00 H new ATOM 0 HB2 ASP A1219 2.587 0.115 0.797 1.00 0.00 H new ATOM 0 HB3 ASP A1219 1.051 -0.657 0.460 1.00 0.00 H new ATOM 535 N GLU A1220 4.765 -2.532 -0.211 1.00 0.00 N ATOM 536 CA GLU A1220 6.207 -2.651 -0.078 1.00 0.00 C ATOM 537 C GLU A1220 6.771 -3.723 -1.006 1.00 0.00 C ATOM 538 O GLU A1220 7.980 -3.961 -1.032 1.00 0.00 O ATOM 539 CB GLU A1220 6.575 -2.950 1.371 1.00 0.00 C ATOM 540 CG GLU A1220 7.399 -1.855 2.023 1.00 0.00 C ATOM 541 CD GLU A1220 6.556 -0.725 2.579 1.00 0.00 C ATOM 542 OE1 GLU A1220 5.648 -0.222 1.886 1.00 0.00 O ATOM 543 OE2 GLU A1220 6.789 -0.318 3.721 1.00 0.00 O ATOM 0 H GLU A1220 4.242 -3.356 0.084 1.00 0.00 H new ATOM 0 HA GLU A1220 6.651 -1.700 -0.370 1.00 0.00 H new ATOM 0 HB2 GLU A1220 5.661 -3.098 1.947 1.00 0.00 H new ATOM 0 HB3 GLU A1220 7.132 -3.886 1.411 1.00 0.00 H new ATOM 0 HG2 GLU A1220 7.993 -2.287 2.828 1.00 0.00 H new ATOM 0 HG3 GLU A1220 8.099 -1.452 1.292 1.00 0.00 H new ATOM 550 N ALA A1221 5.900 -4.370 -1.768 1.00 0.00 N ATOM 551 CA ALA A1221 6.334 -5.330 -2.770 1.00 0.00 C ATOM 552 C ALA A1221 6.311 -4.679 -4.146 1.00 0.00 C ATOM 553 O ALA A1221 5.338 -4.805 -4.897 1.00 0.00 O ATOM 554 CB ALA A1221 5.467 -6.577 -2.744 1.00 0.00 C ATOM 0 H ALA A1221 4.889 -4.247 -1.710 1.00 0.00 H new ATOM 0 HA ALA A1221 7.354 -5.638 -2.542 1.00 0.00 H new ATOM 0 HB1 ALA A1221 5.814 -7.277 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A1221 5.532 -7.045 -1.762 1.00 0.00 H new ATOM 0 HB3 ALA A1221 4.432 -6.305 -2.948 1.00 0.00 H new