USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 : A 13 LYS NZ :NH3+ -164:sc= -0.0622 (180deg=-0.404) USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0276 (180deg=-0.415) USER MOD Single : A 19 SER OG : rot 170:sc= -0.241 USER MOD Single : A 25 CYS SG : rot 165:sc= -0.414 USER MOD Single : A 30 ASN : amide:sc= -3.4! C(o=-3.4!,f=-9.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 -1.023 6.600 -7.127 1.00 0.00 N ATOM 157 CA LYS A 13 -1.584 5.244 -6.836 1.00 0.00 C ATOM 158 C LYS A 13 -2.708 5.435 -5.818 1.00 0.00 C ATOM 159 O LYS A 13 -2.581 6.276 -4.954 1.00 0.00 O ATOM 160 CB LYS A 13 -0.474 4.371 -6.246 1.00 0.00 C ATOM 161 CG LYS A 13 -0.969 2.913 -6.079 1.00 0.00 C ATOM 162 CD LYS A 13 0.152 2.016 -5.497 1.00 0.00 C ATOM 163 CE LYS A 13 1.338 1.881 -6.477 1.00 0.00 C ATOM 164 NZ LYS A 13 0.875 1.316 -7.777 1.00 0.00 N ATOM 0 HA LYS A 13 -1.967 4.761 -7.735 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.400 4.393 -6.897 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.163 4.770 -5.280 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.837 2.892 -5.420 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.291 2.521 -7.044 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.504 2.437 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.251 1.028 -5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.797 2.856 -6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.104 1.237 -6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.695 0.979 -8.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.227 0.522 -7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.379 2.052 -8.319 1.00 0.00 H new ATOM 178 N LYS A 14 -3.768 4.677 -5.924 1.00 0.00 N ATOM 179 CA LYS A 14 -4.885 4.839 -4.944 1.00 0.00 C ATOM 180 C LYS A 14 -4.617 4.110 -3.624 1.00 0.00 C ATOM 181 O LYS A 14 -3.893 3.135 -3.564 1.00 0.00 O ATOM 182 CB LYS A 14 -6.179 4.297 -5.544 1.00 0.00 C ATOM 183 CG LYS A 14 -6.590 5.147 -6.756 1.00 0.00 C ATOM 184 CD LYS A 14 -7.879 4.572 -7.368 1.00 0.00 C ATOM 185 CE LYS A 14 -8.330 5.452 -8.549 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.263 5.517 -9.588 1.00 0.00 N ATOM 0 H LYS A 14 -3.909 3.961 -6.637 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.969 5.905 -4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.043 3.259 -5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.971 4.310 -4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.748 6.182 -6.452 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.792 5.152 -7.499 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.708 3.551 -7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.664 4.529 -6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.245 5.048 -8.983 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.562 6.456 -8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.670 5.858 -10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.515 6.169 -9.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.859 4.569 -9.731 1.00 0.00 H new ATOM 200 N CYS A 15 -5.241 4.646 -2.610 1.00 0.00 N ATOM 201 CA CYS A 15 -5.133 4.102 -1.223 1.00 0.00 C ATOM 202 C CYS A 15 -6.487 4.231 -0.519 1.00 0.00 C ATOM 203 O CYS A 15 -7.128 5.263 -0.591 1.00 0.00 O ATOM 204 CB CYS A 15 -4.076 4.891 -0.453 1.00 0.00 C ATOM 205 SG CYS A 15 -4.348 6.663 -0.211 1.00 0.00 S ATOM 0 H CYS A 15 -5.842 5.467 -2.688 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.845 3.051 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.967 4.433 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.124 4.767 -0.970 1.00 0.00 H new ATOM 210 N ARG A 16 -6.876 3.167 0.137 1.00 0.00 N ATOM 211 CA ARG A 16 -8.176 3.133 0.878 1.00 0.00 C ATOM 212 C ARG A 16 -7.887 3.523 2.331 1.00 0.00 C ATOM 213 O ARG A 16 -8.625 4.271 2.941 1.00 0.00 O ATOM 214 CB ARG A 16 -8.779 1.702 0.804 1.00 0.00 C ATOM 215 CG ARG A 16 -9.202 1.360 -0.654 1.00 0.00 C ATOM 216 CD ARG A 16 -7.995 0.956 -1.543 1.00 0.00 C ATOM 217 NE ARG A 16 -8.421 1.003 -2.977 1.00 0.00 N ATOM 218 CZ ARG A 16 -8.519 2.145 -3.616 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.252 3.271 -3.009 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.888 2.120 -4.867 1.00 0.00 N ATOM 0 H ARG A 16 -6.337 2.303 0.192 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.896 3.825 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.047 0.975 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.643 1.631 1.465 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.926 0.545 -0.637 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.702 2.222 -1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.158 1.633 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.652 -0.045 -1.283 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.638 0.134 -3.465 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.965 3.267 -2.030 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.331 4.154 -3.514 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.091 1.230 -5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.974 2.991 -5.391 1.00 0.00 H new ATOM 234 N ARG A 17 -6.800 2.983 2.818 1.00 0.00 N ATOM 235 CA ARG A 17 -6.328 3.235 4.212 1.00 0.00 C ATOM 236 C ARG A 17 -4.859 3.660 4.131 1.00 0.00 C ATOM 237 O ARG A 17 -4.229 3.520 3.101 1.00 0.00 O ATOM 238 CB ARG A 17 -6.456 1.949 5.060 1.00 0.00 C ATOM 239 CG ARG A 17 -5.697 0.762 4.413 1.00 0.00 C ATOM 240 CD ARG A 17 -5.714 -0.448 5.357 1.00 0.00 C ATOM 241 NE ARG A 17 -4.943 -0.086 6.588 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.747 -0.946 7.555 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.228 -2.158 7.477 1.00 0.00 N ATOM 244 NH2 ARG A 17 -4.061 -0.551 8.592 1.00 0.00 N ATOM 0 H ARG A 17 -6.199 2.354 2.286 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.930 4.012 4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.063 2.131 6.060 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.509 1.690 5.173 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.160 0.498 3.462 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.668 1.051 4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.739 -0.716 5.614 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.270 -1.317 4.871 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.560 0.855 6.675 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.763 -2.443 6.656 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.069 -2.820 8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.697 0.401 8.630 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.889 -1.194 9.365 1.00 0.00 H new ATOM 258 N ASP A 18 -4.358 4.165 5.226 1.00 0.00 N ATOM 259 CA ASP A 18 -2.949 4.627 5.308 1.00 0.00 C ATOM 260 C ASP A 18 -1.918 3.624 4.781 1.00 0.00 C ATOM 261 O ASP A 18 -1.090 3.966 3.959 1.00 0.00 O ATOM 262 CB ASP A 18 -2.702 4.964 6.773 1.00 0.00 C ATOM 263 CG ASP A 18 -3.582 6.170 7.150 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.187 7.267 6.785 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.600 5.927 7.778 1.00 0.00 O ATOM 0 H ASP A 18 -4.886 4.278 6.091 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.817 5.490 4.656 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.941 4.108 7.404 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.650 5.197 6.936 1.00 0.00 H new ATOM 270 N SER A 19 -2.008 2.413 5.266 1.00 0.00 N ATOM 271 CA SER A 19 -1.057 1.344 4.833 1.00 0.00 C ATOM 272 C SER A 19 -1.530 0.544 3.612 1.00 0.00 C ATOM 273 O SER A 19 -1.174 -0.603 3.417 1.00 0.00 O ATOM 274 CB SER A 19 -0.853 0.441 6.017 1.00 0.00 C ATOM 275 OG SER A 19 -2.132 -0.107 6.304 1.00 0.00 O ATOM 0 H SER A 19 -2.705 2.116 5.949 1.00 0.00 H new ATOM 0 HA SER A 19 -0.127 1.812 4.509 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.132 -0.344 5.791 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.464 0.996 6.871 1.00 0.00 H new ATOM 0 HG SER A 19 -2.039 -0.827 6.963 1.00 0.00 H new ATOM 281 N ASP A 20 -2.327 1.209 2.829 1.00 0.00 N ATOM 282 CA ASP A 20 -2.891 0.596 1.581 1.00 0.00 C ATOM 283 C ASP A 20 -1.865 0.814 0.463 1.00 0.00 C ATOM 284 O ASP A 20 -1.914 0.187 -0.577 1.00 0.00 O ATOM 285 CB ASP A 20 -4.199 1.287 1.206 1.00 0.00 C ATOM 286 CG ASP A 20 -4.970 0.474 0.152 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.672 0.645 -1.018 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.825 -0.281 0.586 1.00 0.00 O ATOM 0 H ASP A 20 -2.622 2.171 2.998 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.090 -0.465 1.732 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.816 1.413 2.096 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.990 2.284 0.819 1.00 0.00 H new ATOM 293 N CYS A 21 -0.960 1.717 0.744 1.00 0.00 N ATOM 294 CA CYS A 21 0.118 2.071 -0.213 1.00 0.00 C ATOM 295 C CYS A 21 1.343 1.154 -0.005 1.00 0.00 C ATOM 296 O CYS A 21 1.549 0.690 1.100 1.00 0.00 O ATOM 297 CB CYS A 21 0.524 3.498 0.023 1.00 0.00 C ATOM 298 SG CYS A 21 1.663 4.046 -1.258 1.00 0.00 S ATOM 0 H CYS A 21 -0.928 2.234 1.622 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.249 1.943 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.359 4.137 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.995 3.592 1.002 1.00 0.00 H new ATOM 303 N PRO A 22 2.126 0.907 -1.038 1.00 0.00 N ATOM 304 CA PRO A 22 3.447 0.226 -0.890 1.00 0.00 C ATOM 305 C PRO A 22 4.466 1.198 -0.270 1.00 0.00 C ATOM 306 O PRO A 22 4.241 2.393 -0.237 1.00 0.00 O ATOM 307 CB PRO A 22 3.840 -0.224 -2.299 1.00 0.00 C ATOM 308 CG PRO A 22 2.720 0.246 -3.252 1.00 0.00 C ATOM 309 CD PRO A 22 1.845 1.239 -2.471 1.00 0.00 C ATOM 0 HA PRO A 22 3.410 -0.634 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.798 0.207 -2.588 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.952 -1.307 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.143 0.720 -4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.127 -0.601 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.107 2.272 -2.702 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.789 1.117 -2.711 1.00 0.00 H new ATOM 317 N GLY A 23 5.561 0.655 0.201 1.00 0.00 N ATOM 318 CA GLY A 23 6.623 1.505 0.827 1.00 0.00 C ATOM 319 C GLY A 23 6.214 2.002 2.206 1.00 0.00 C ATOM 320 O GLY A 23 5.305 1.480 2.824 1.00 0.00 O ATOM 0 H GLY A 23 5.767 -0.344 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.546 0.931 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.833 2.358 0.181 1.00 0.00 H new ATOM 324 N ALA A 24 6.918 3.017 2.634 1.00 0.00 N ATOM 325 CA ALA A 24 6.652 3.636 3.965 1.00 0.00 C ATOM 326 C ALA A 24 5.579 4.724 3.782 1.00 0.00 C ATOM 327 O ALA A 24 5.453 5.626 4.586 1.00 0.00 O ATOM 328 CB ALA A 24 7.973 4.222 4.474 1.00 0.00 C ATOM 0 H ALA A 24 7.678 3.449 2.109 1.00 0.00 H new ATOM 0 HA ALA A 24 6.284 2.913 4.693 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.815 4.684 5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.713 3.427 4.566 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.333 4.973 3.771 1.00 0.00 H new ATOM 334 N CYS A 25 4.842 4.582 2.706 1.00 0.00 N ATOM 335 CA CYS A 25 3.750 5.540 2.358 1.00 0.00 C ATOM 336 C CYS A 25 2.514 5.459 3.246 1.00 0.00 C ATOM 337 O CYS A 25 2.207 4.430 3.818 1.00 0.00 O ATOM 338 CB CYS A 25 3.308 5.293 0.927 1.00 0.00 C ATOM 339 SG CYS A 25 4.504 5.641 -0.383 1.00 0.00 S ATOM 0 H CYS A 25 4.957 3.820 2.038 1.00 0.00 H new ATOM 0 HA CYS A 25 4.179 6.531 2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.009 4.248 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.419 5.895 0.740 1.00 0.00 H new ATOM 0 HG CYS A 25 4.111 5.082 -1.489 1.00 0.00 H new ATOM 344 N ILE A 26 1.853 6.587 3.313 1.00 0.00 N ATOM 345 CA ILE A 26 0.611 6.727 4.119 1.00 0.00 C ATOM 346 C ILE A 26 -0.452 7.127 3.078 1.00 0.00 C ATOM 347 O ILE A 26 -0.120 7.352 1.929 1.00 0.00 O ATOM 348 CB ILE A 26 0.766 7.857 5.192 1.00 0.00 C ATOM 349 CG1 ILE A 26 2.202 8.472 5.288 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.368 7.285 6.547 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.277 7.505 5.827 1.00 0.00 C ATOM 0 H ILE A 26 2.135 7.438 2.827 1.00 0.00 H new ATOM 0 HA ILE A 26 0.361 5.817 4.665 1.00 0.00 H new ATOM 0 HB ILE A 26 0.117 8.677 4.883 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.503 8.815 4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.165 9.350 5.933 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.468 8.056 7.311 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.667 6.945 6.509 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.017 6.445 6.792 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.240 8.014 5.860 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.004 7.180 6.831 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.347 6.637 5.171 1.00 0.00 H new ATOM 363 N CYS A 27 -1.693 7.212 3.482 1.00 0.00 N ATOM 364 CA CYS A 27 -2.756 7.594 2.500 1.00 0.00 C ATOM 365 C CYS A 27 -3.158 9.058 2.626 1.00 0.00 C ATOM 366 O CYS A 27 -3.631 9.487 3.662 1.00 0.00 O ATOM 367 CB CYS A 27 -3.965 6.695 2.729 1.00 0.00 C ATOM 368 SG CYS A 27 -5.329 6.810 1.548 1.00 0.00 S ATOM 0 H CYS A 27 -2.015 7.037 4.434 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.363 7.463 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.618 5.662 2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.361 6.911 3.721 1.00 0.00 H new ATOM 373 N ARG A 28 -2.950 9.777 1.552 1.00 0.00 N ATOM 374 CA ARG A 28 -3.306 11.234 1.540 1.00 0.00 C ATOM 375 C ARG A 28 -4.823 11.436 1.644 1.00 0.00 C ATOM 376 O ARG A 28 -5.597 10.502 1.553 1.00 0.00 O ATOM 377 CB ARG A 28 -2.819 11.893 0.244 1.00 0.00 C ATOM 378 CG ARG A 28 -1.283 11.880 0.174 1.00 0.00 C ATOM 379 CD ARG A 28 -0.815 12.554 -1.127 1.00 0.00 C ATOM 380 NE ARG A 28 -1.197 11.688 -2.286 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.831 11.986 -3.509 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.131 13.063 -3.750 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.180 11.178 -4.470 1.00 0.00 N ATOM 0 H ARG A 28 -2.550 9.422 0.683 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.820 11.693 2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.232 11.366 -0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.182 12.919 0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.866 12.402 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.917 10.854 0.215 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.271 13.539 -1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.265 12.703 -1.107 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.753 10.849 -2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.135 13.680 -2.983 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.149 13.286 -4.705 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.723 10.341 -4.260 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.910 11.383 -5.432 1.00 0.00 H new ATOM 397 N GLY A 29 -5.183 12.679 1.830 1.00 0.00 N ATOM 398 CA GLY A 29 -6.621 13.068 1.957 1.00 0.00 C ATOM 399 C GLY A 29 -7.363 12.955 0.621 1.00 0.00 C ATOM 400 O GLY A 29 -8.579 12.967 0.589 1.00 0.00 O ATOM 0 H GLY A 29 -4.528 13.457 1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.106 12.431 2.697 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.689 14.092 2.325 1.00 0.00 H new ATOM 404 N ASN A 30 -6.605 12.848 -0.441 1.00 0.00 N ATOM 405 CA ASN A 30 -7.204 12.732 -1.808 1.00 0.00 C ATOM 406 C ASN A 30 -7.575 11.278 -2.146 1.00 0.00 C ATOM 407 O ASN A 30 -8.246 11.028 -3.130 1.00 0.00 O ATOM 408 CB ASN A 30 -6.186 13.289 -2.834 1.00 0.00 C ATOM 409 CG ASN A 30 -4.799 12.653 -2.649 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.655 11.459 -2.494 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.748 13.425 -2.657 1.00 0.00 N ATOM 0 H ASN A 30 -5.585 12.836 -0.420 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.129 13.308 -1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.544 13.097 -3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.110 14.371 -2.723 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.819 13.023 -2.534 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.855 14.431 -2.786 1.00 0.00 H new ATOM 418 N GLY A 31 -7.129 10.366 -1.317 1.00 0.00 N ATOM 419 CA GLY A 31 -7.418 8.914 -1.527 1.00 0.00 C ATOM 420 C GLY A 31 -6.331 8.242 -2.371 1.00 0.00 C ATOM 421 O GLY A 31 -6.602 7.294 -3.083 1.00 0.00 O ATOM 0 H GLY A 31 -6.568 10.571 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.492 8.413 -0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.384 8.802 -2.019 1.00 0.00 H new ATOM 425 N TYR A 32 -5.133 8.762 -2.261 1.00 0.00 N ATOM 426 CA TYR A 32 -3.966 8.212 -3.022 1.00 0.00 C ATOM 427 C TYR A 32 -2.712 8.249 -2.144 1.00 0.00 C ATOM 428 O TYR A 32 -2.600 9.042 -1.231 1.00 0.00 O ATOM 429 CB TYR A 32 -3.662 9.044 -4.282 1.00 0.00 C ATOM 430 CG TYR A 32 -4.808 9.030 -5.308 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.968 9.748 -5.099 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.685 8.293 -6.471 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.984 9.731 -6.030 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.700 8.276 -7.405 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.856 8.995 -7.190 1.00 0.00 C ATOM 436 OH TYR A 32 -7.871 8.977 -8.124 1.00 0.00 O ATOM 0 H TYR A 32 -4.910 9.559 -1.665 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.225 7.193 -3.310 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.458 10.074 -3.989 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.757 8.661 -4.753 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.081 10.330 -4.196 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.785 7.724 -6.650 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.886 10.297 -5.850 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.588 7.696 -8.309 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.611 8.409 -8.879 1.00 0.00 H new ATOM 446 N CYS A 33 -1.810 7.366 -2.480 1.00 0.00 N ATOM 447 CA CYS A 33 -0.501 7.220 -1.765 1.00 0.00 C ATOM 448 C CYS A 33 0.238 8.549 -1.559 1.00 0.00 C ATOM 449 O CYS A 33 0.162 9.426 -2.396 1.00 0.00 O ATOM 450 CB CYS A 33 0.441 6.313 -2.564 1.00 0.00 C ATOM 451 SG CYS A 33 0.303 4.520 -2.665 1.00 0.00 S ATOM 0 H CYS A 33 -1.930 6.712 -3.253 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.752 6.801 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.406 6.675 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.444 6.516 -2.188 1.00 0.00 H new ATOM 456 N GLY A 34 0.937 8.642 -0.452 1.00 0.00 N ATOM 457 CA GLY A 34 1.706 9.884 -0.141 1.00 0.00 C ATOM 458 C GLY A 34 1.771 10.250 1.337 1.00 0.00 C ATOM 459 O GLY A 34 2.026 9.403 2.168 1.00 0.00 O ATOM 0 H GLY A 34 1.006 7.906 0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.723 9.767 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.259 10.716 -0.686 1.00 0.00 H new