USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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: A 187 CYS SG : rot -137:sc= 0.529 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.519 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.658 X(o=0.37,f=-0.11) USER MOD Set 1.4: A 209 HIS : no HD1:sc= -0.0238 X(o=0.37,f=0.038) USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 188 SER OG : rot 180:sc= 0 USER MOD Single : A 191 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= -0.0572 X(o=-0.057,f=-0.25) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 202 GLN : amide:sc= -0.0969 X(o=-0.097,f=-0.19) USER MOD Single : A 204 TYR OH : rot -10:sc= 0.133 USER MOD Single : A 207 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0138) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -15.419 1.981 -28.121 1.00 0.00 N ATOM 233 CA ASP A 182 -16.043 0.975 -28.994 1.00 0.00 C ATOM 234 C ASP A 182 -16.561 1.549 -30.337 1.00 0.00 C ATOM 235 O ASP A 182 -17.774 1.663 -30.540 1.00 0.00 O ATOM 236 CB ASP A 182 -17.127 0.239 -28.174 1.00 0.00 C ATOM 237 CG ASP A 182 -18.334 1.097 -27.747 1.00 0.00 C ATOM 238 OD1 ASP A 182 -18.123 2.233 -27.256 1.00 0.00 O ATOM 239 OD2 ASP A 182 -19.479 0.598 -27.864 1.00 0.00 O ATOM 0 HA ASP A 182 -15.286 0.259 -29.313 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -17.492 -0.604 -28.761 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -16.662 -0.174 -27.279 1.00 0.00 H new ATOM 244 N PRO A 183 -15.662 1.929 -31.267 1.00 0.00 N ATOM 245 CA PRO A 183 -16.035 2.459 -32.578 1.00 0.00 C ATOM 246 C PRO A 183 -16.478 1.341 -33.538 1.00 0.00 C ATOM 247 O PRO A 183 -16.139 0.167 -33.362 1.00 0.00 O ATOM 248 CB PRO A 183 -14.761 3.136 -33.095 1.00 0.00 C ATOM 249 CG PRO A 183 -13.650 2.257 -32.523 1.00 0.00 C ATOM 250 CD PRO A 183 -14.210 1.852 -31.160 1.00 0.00 C ATOM 0 HA PRO A 183 -16.880 3.144 -32.509 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -14.733 3.165 -34.184 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -14.681 4.166 -32.747 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -13.454 1.390 -33.154 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -12.711 2.802 -32.429 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -13.894 0.843 -30.896 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -13.843 2.516 -30.377 1.00 0.00 H new ATOM 258 N ASP A 184 -17.187 1.715 -34.604 1.00 0.00 N ATOM 259 CA ASP A 184 -17.569 0.783 -35.672 1.00 0.00 C ATOM 260 C ASP A 184 -16.343 0.447 -36.547 1.00 0.00 C ATOM 261 O ASP A 184 -15.546 1.335 -36.873 1.00 0.00 O ATOM 262 CB ASP A 184 -18.717 1.367 -36.512 1.00 0.00 C ATOM 263 CG ASP A 184 -18.320 2.612 -37.318 1.00 0.00 C ATOM 264 OD1 ASP A 184 -18.188 3.695 -36.697 1.00 0.00 O ATOM 265 OD2 ASP A 184 -18.172 2.488 -38.557 1.00 0.00 O ATOM 0 H ASP A 184 -17.513 2.670 -34.754 1.00 0.00 H new ATOM 0 HA ASP A 184 -17.927 -0.144 -35.223 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -19.080 0.601 -37.198 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -19.546 1.622 -35.851 1.00 0.00 H new ATOM 270 N LYS A 185 -16.189 -0.823 -36.937 1.00 0.00 N ATOM 271 CA LYS A 185 -15.080 -1.331 -37.757 1.00 0.00 C ATOM 272 C LYS A 185 -15.593 -2.316 -38.809 1.00 0.00 C ATOM 273 O LYS A 185 -16.681 -2.877 -38.672 1.00 0.00 O ATOM 274 CB LYS A 185 -14.044 -2.006 -36.837 1.00 0.00 C ATOM 275 CG LYS A 185 -13.238 -1.060 -35.933 1.00 0.00 C ATOM 276 CD LYS A 185 -12.279 -0.160 -36.723 1.00 0.00 C ATOM 277 CE LYS A 185 -11.423 0.671 -35.764 1.00 0.00 C ATOM 278 NZ LYS A 185 -10.456 1.509 -36.505 1.00 0.00 N ATOM 0 H LYS A 185 -16.855 -1.552 -36.682 1.00 0.00 H new ATOM 0 HA LYS A 185 -14.609 -0.501 -38.284 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -14.562 -2.728 -36.206 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -13.346 -2.568 -37.458 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -13.926 -0.437 -35.361 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -12.668 -1.649 -35.214 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -11.637 -0.770 -37.359 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -12.846 0.499 -37.380 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -12.066 1.305 -35.154 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -10.888 0.009 -35.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -9.888 2.062 -35.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -9.829 0.900 -37.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -10.970 2.155 -37.137 1.00 0.00 H new ATOM 292 N PHE A 186 -14.797 -2.535 -39.851 1.00 0.00 N ATOM 293 CA PHE A 186 -15.120 -3.420 -40.973 1.00 0.00 C ATOM 294 C PHE A 186 -13.859 -4.076 -41.558 1.00 0.00 C ATOM 295 O PHE A 186 -12.772 -3.489 -41.534 1.00 0.00 O ATOM 296 CB PHE A 186 -15.855 -2.589 -42.045 1.00 0.00 C ATOM 297 CG PHE A 186 -16.176 -3.322 -43.339 1.00 0.00 C ATOM 298 CD1 PHE A 186 -17.153 -4.334 -43.354 1.00 0.00 C ATOM 299 CD2 PHE A 186 -15.492 -3.003 -44.529 1.00 0.00 C ATOM 300 CE1 PHE A 186 -17.419 -5.053 -44.533 1.00 0.00 C ATOM 301 CE2 PHE A 186 -15.784 -3.696 -45.719 1.00 0.00 C ATOM 302 CZ PHE A 186 -16.738 -4.730 -45.719 1.00 0.00 C ATOM 0 H PHE A 186 -13.883 -2.091 -39.944 1.00 0.00 H new ATOM 0 HA PHE A 186 -15.759 -4.231 -40.622 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -16.787 -2.220 -41.617 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -15.246 -1.717 -42.284 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -17.703 -4.561 -42.453 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -14.742 -2.225 -44.528 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -18.145 -5.852 -44.527 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -15.274 -3.433 -46.634 1.00 0.00 H new ATOM 0 HZ PHE A 186 -16.946 -5.274 -46.628 1.00 0.00 H new ATOM 312 N CYS A 187 -14.024 -5.278 -42.110 1.00 0.00 N ATOM 313 CA CYS A 187 -12.998 -6.069 -42.778 1.00 0.00 C ATOM 314 C CYS A 187 -13.460 -6.369 -44.214 1.00 0.00 C ATOM 315 O CYS A 187 -14.376 -7.165 -44.447 1.00 0.00 O ATOM 316 CB CYS A 187 -12.722 -7.344 -41.969 1.00 0.00 C ATOM 317 SG CYS A 187 -11.305 -8.222 -42.695 1.00 0.00 S ATOM 0 H CYS A 187 -14.928 -5.749 -42.101 1.00 0.00 H new ATOM 0 HA CYS A 187 -12.059 -5.519 -42.837 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -12.514 -7.091 -40.929 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -13.602 -7.987 -41.970 1.00 0.00 H new ATOM 0 HG CYS A 187 -11.558 -9.497 -42.734 1.00 0.00 H new ATOM 322 N SER A 188 -12.844 -5.693 -45.188 1.00 0.00 N ATOM 323 CA SER A 188 -13.163 -5.846 -46.615 1.00 0.00 C ATOM 324 C SER A 188 -12.724 -7.207 -47.180 1.00 0.00 C ATOM 325 O SER A 188 -13.336 -7.725 -48.119 1.00 0.00 O ATOM 326 CB SER A 188 -12.501 -4.706 -47.400 1.00 0.00 C ATOM 327 OG SER A 188 -13.010 -4.631 -48.722 1.00 0.00 O ATOM 0 H SER A 188 -12.102 -5.017 -45.009 1.00 0.00 H new ATOM 0 HA SER A 188 -14.247 -5.802 -46.721 1.00 0.00 H new ATOM 0 HB2 SER A 188 -12.673 -3.760 -46.887 1.00 0.00 H new ATOM 0 HB3 SER A 188 -11.422 -4.860 -47.431 1.00 0.00 H new ATOM 0 HG SER A 188 -12.573 -3.896 -49.200 1.00 0.00 H new ATOM 333 N LEU A 189 -11.686 -7.816 -46.594 1.00 0.00 N ATOM 334 CA LEU A 189 -11.146 -9.115 -47.012 1.00 0.00 C ATOM 335 C LEU A 189 -12.058 -10.296 -46.615 1.00 0.00 C ATOM 336 O LEU A 189 -12.081 -11.311 -47.319 1.00 0.00 O ATOM 337 CB LEU A 189 -9.731 -9.308 -46.428 1.00 0.00 C ATOM 338 CG LEU A 189 -8.750 -8.130 -46.611 1.00 0.00 C ATOM 339 CD1 LEU A 189 -7.379 -8.507 -46.051 1.00 0.00 C ATOM 340 CD2 LEU A 189 -8.551 -7.710 -48.071 1.00 0.00 C ATOM 0 H LEU A 189 -11.188 -7.412 -45.801 1.00 0.00 H new ATOM 0 HA LEU A 189 -11.097 -9.109 -48.101 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -9.826 -9.512 -45.361 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -9.290 -10.194 -46.884 1.00 0.00 H new ATOM 0 HG LEU A 189 -9.197 -7.291 -46.077 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -6.690 -7.672 -46.183 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -7.471 -8.738 -44.990 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.997 -9.380 -46.581 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -7.849 -6.878 -48.118 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -8.155 -8.551 -48.641 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -9.507 -7.402 -48.495 1.00 0.00 H new ATOM 352 N CYS A 190 -12.806 -10.154 -45.514 1.00 0.00 N ATOM 353 CA CYS A 190 -13.688 -11.173 -44.930 1.00 0.00 C ATOM 354 C CYS A 190 -15.192 -10.817 -44.985 1.00 0.00 C ATOM 355 O CYS A 190 -16.032 -11.655 -44.640 1.00 0.00 O ATOM 356 CB CYS A 190 -13.266 -11.373 -43.460 1.00 0.00 C ATOM 357 SG CYS A 190 -11.516 -11.846 -43.277 1.00 0.00 S ATOM 0 H CYS A 190 -12.813 -9.285 -44.981 1.00 0.00 H new ATOM 0 HA CYS A 190 -13.576 -12.080 -45.524 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -13.447 -10.451 -42.908 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -13.893 -12.142 -43.010 1.00 0.00 H new ATOM 0 HG CYS A 190 -11.431 -13.130 -43.090 1.00 0.00 H new ATOM 362 N HIS A 191 -15.536 -9.585 -45.386 1.00 0.00 N ATOM 363 CA HIS A 191 -16.899 -9.028 -45.405 1.00 0.00 C ATOM 364 C HIS A 191 -17.580 -9.176 -44.028 1.00 0.00 C ATOM 365 O HIS A 191 -18.639 -9.796 -43.888 1.00 0.00 O ATOM 366 CB HIS A 191 -17.693 -9.580 -46.604 1.00 0.00 C ATOM 367 CG HIS A 191 -18.930 -8.774 -46.912 1.00 0.00 C ATOM 368 ND1 HIS A 191 -18.969 -7.594 -47.633 1.00 0.00 N ATOM 369 CD2 HIS A 191 -20.209 -9.065 -46.525 1.00 0.00 C ATOM 370 CE1 HIS A 191 -20.248 -7.176 -47.684 1.00 0.00 C ATOM 371 NE2 HIS A 191 -21.018 -8.057 -47.014 1.00 0.00 N ATOM 0 H HIS A 191 -14.841 -8.918 -45.722 1.00 0.00 H new ATOM 0 HA HIS A 191 -16.859 -7.951 -45.569 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -17.049 -9.597 -47.483 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -17.980 -10.612 -46.399 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -20.527 -9.920 -45.947 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -20.599 -6.283 -48.180 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -22.028 -7.991 -46.889 1.00 0.00 H new ATOM 380 N ALA A 192 -16.931 -8.622 -43.000 1.00 0.00 N ATOM 381 CA ALA A 192 -17.338 -8.689 -41.591 1.00 0.00 C ATOM 382 C ALA A 192 -17.329 -7.297 -40.927 1.00 0.00 C ATOM 383 O ALA A 192 -16.504 -6.453 -41.273 1.00 0.00 O ATOM 384 CB ALA A 192 -16.389 -9.663 -40.876 1.00 0.00 C ATOM 0 H ALA A 192 -16.070 -8.091 -43.131 1.00 0.00 H new ATOM 0 HA ALA A 192 -18.365 -9.047 -41.518 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -16.666 -9.735 -39.824 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -16.462 -10.647 -41.338 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -15.365 -9.299 -40.957 1.00 0.00 H new ATOM 390 N THR A 193 -18.237 -7.064 -39.973 1.00 0.00 N ATOM 391 CA THR A 193 -18.432 -5.777 -39.266 1.00 0.00 C ATOM 392 C THR A 193 -18.346 -5.965 -37.748 1.00 0.00 C ATOM 393 O THR A 193 -18.767 -7.003 -37.228 1.00 0.00 O ATOM 394 CB THR A 193 -19.810 -5.181 -39.629 1.00 0.00 C ATOM 395 OG1 THR A 193 -19.998 -5.135 -41.031 1.00 0.00 O ATOM 396 CG2 THR A 193 -20.036 -3.758 -39.114 1.00 0.00 C ATOM 0 H THR A 193 -18.883 -7.787 -39.655 1.00 0.00 H new ATOM 0 HA THR A 193 -17.640 -5.096 -39.579 1.00 0.00 H new ATOM 0 HB THR A 193 -20.520 -5.850 -39.143 1.00 0.00 H new ATOM 0 HG1 THR A 193 -20.879 -4.755 -41.231 1.00 0.00 H new ATOM 0 HG21 THR A 193 -21.027 -3.416 -39.413 1.00 0.00 H new ATOM 0 HG22 THR A 193 -19.961 -3.748 -38.027 1.00 0.00 H new ATOM 0 HG23 THR A 193 -19.281 -3.094 -39.535 1.00 0.00 H new ATOM 404 N PHE A 194 -17.820 -4.968 -37.025 1.00 0.00 N ATOM 405 CA PHE A 194 -17.620 -5.006 -35.567 1.00 0.00 C ATOM 406 C PHE A 194 -17.971 -3.654 -34.924 1.00 0.00 C ATOM 407 O PHE A 194 -17.991 -2.625 -35.602 1.00 0.00 O ATOM 408 CB PHE A 194 -16.158 -5.402 -35.250 1.00 0.00 C ATOM 409 CG PHE A 194 -15.508 -6.326 -36.270 1.00 0.00 C ATOM 410 CD1 PHE A 194 -15.792 -7.705 -36.265 1.00 0.00 C ATOM 411 CD2 PHE A 194 -14.716 -5.783 -37.302 1.00 0.00 C ATOM 412 CE1 PHE A 194 -15.300 -8.528 -37.293 1.00 0.00 C ATOM 413 CE2 PHE A 194 -14.232 -6.603 -38.333 1.00 0.00 C ATOM 414 CZ PHE A 194 -14.529 -7.974 -38.330 1.00 0.00 C ATOM 0 H PHE A 194 -17.514 -4.091 -37.446 1.00 0.00 H new ATOM 0 HA PHE A 194 -18.290 -5.755 -35.143 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -15.560 -4.494 -35.171 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -16.132 -5.887 -34.274 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -16.388 -8.131 -35.471 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -14.480 -4.729 -37.299 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -15.514 -9.586 -37.286 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -13.633 -6.180 -39.126 1.00 0.00 H new ATOM 0 HZ PHE A 194 -14.164 -8.606 -39.126 1.00 0.00 H new ATOM 424 N ASN A 195 -18.245 -3.647 -33.616 1.00 0.00 N ATOM 425 CA ASN A 195 -18.612 -2.443 -32.854 1.00 0.00 C ATOM 426 C ASN A 195 -18.116 -2.506 -31.389 1.00 0.00 C ATOM 427 O ASN A 195 -18.777 -2.031 -30.467 1.00 0.00 O ATOM 428 CB ASN A 195 -20.139 -2.249 -32.978 1.00 0.00 C ATOM 429 CG ASN A 195 -20.594 -0.857 -32.559 1.00 0.00 C ATOM 430 OD1 ASN A 195 -20.046 0.155 -32.975 1.00 0.00 O ATOM 431 ND2 ASN A 195 -21.626 -0.752 -31.751 1.00 0.00 N ATOM 0 H ASN A 195 -18.218 -4.491 -33.044 1.00 0.00 H new ATOM 0 HA ASN A 195 -18.112 -1.568 -33.269 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -20.441 -2.430 -34.010 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -20.646 -2.992 -32.363 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -21.965 0.169 -31.474 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -22.087 -1.592 -31.401 1.00 0.00 H new ATOM 438 N ASP A 196 -16.960 -3.140 -31.166 1.00 0.00 N ATOM 439 CA ASP A 196 -16.315 -3.344 -29.860 1.00 0.00 C ATOM 440 C ASP A 196 -14.786 -3.481 -30.061 1.00 0.00 C ATOM 441 O ASP A 196 -14.369 -4.073 -31.064 1.00 0.00 O ATOM 442 CB ASP A 196 -16.947 -4.597 -29.219 1.00 0.00 C ATOM 443 CG ASP A 196 -16.275 -5.037 -27.918 1.00 0.00 C ATOM 444 OD1 ASP A 196 -15.214 -5.697 -28.016 1.00 0.00 O ATOM 445 OD2 ASP A 196 -16.804 -4.700 -26.833 1.00 0.00 O ATOM 0 H ASP A 196 -16.419 -3.546 -31.929 1.00 0.00 H new ATOM 0 HA ASP A 196 -16.470 -2.498 -29.191 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -18.001 -4.400 -29.023 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -16.904 -5.419 -29.934 1.00 0.00 H new ATOM 450 N PRO A 197 -13.936 -2.952 -29.152 1.00 0.00 N ATOM 451 CA PRO A 197 -12.481 -2.966 -29.328 1.00 0.00 C ATOM 452 C PRO A 197 -11.880 -4.371 -29.408 1.00 0.00 C ATOM 453 O PRO A 197 -11.065 -4.669 -30.282 1.00 0.00 O ATOM 454 CB PRO A 197 -11.896 -2.221 -28.116 1.00 0.00 C ATOM 455 CG PRO A 197 -13.014 -2.224 -27.077 1.00 0.00 C ATOM 456 CD PRO A 197 -14.282 -2.252 -27.919 1.00 0.00 C ATOM 0 HA PRO A 197 -12.237 -2.494 -30.280 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -11.004 -2.720 -27.738 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -11.605 -1.204 -28.380 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -12.949 -3.091 -26.420 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -12.974 -1.339 -26.442 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -15.087 -2.765 -27.393 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -14.632 -1.241 -28.130 1.00 0.00 H new ATOM 464 N VAL A 198 -12.288 -5.240 -28.483 1.00 0.00 N ATOM 465 CA VAL A 198 -11.796 -6.616 -28.373 1.00 0.00 C ATOM 466 C VAL A 198 -12.336 -7.471 -29.517 1.00 0.00 C ATOM 467 O VAL A 198 -11.577 -8.252 -30.083 1.00 0.00 O ATOM 468 CB VAL A 198 -12.124 -7.187 -26.981 1.00 0.00 C ATOM 469 CG1 VAL A 198 -11.625 -8.627 -26.810 1.00 0.00 C ATOM 470 CG2 VAL A 198 -11.452 -6.322 -25.899 1.00 0.00 C ATOM 0 H VAL A 198 -12.983 -5.004 -27.775 1.00 0.00 H new ATOM 0 HA VAL A 198 -10.710 -6.626 -28.469 1.00 0.00 H new ATOM 0 HB VAL A 198 -13.209 -7.180 -26.881 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -11.880 -8.985 -25.812 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -12.096 -9.266 -27.556 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -10.543 -8.655 -26.939 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -11.684 -6.726 -24.914 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -10.372 -6.327 -26.048 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -11.823 -5.299 -25.968 1.00 0.00 H new ATOM 480 N MET A 199 -13.597 -7.294 -29.928 1.00 0.00 N ATOM 481 CA MET A 199 -14.169 -8.008 -31.080 1.00 0.00 C ATOM 482 C MET A 199 -13.380 -7.704 -32.364 1.00 0.00 C ATOM 483 O MET A 199 -12.995 -8.623 -33.090 1.00 0.00 O ATOM 484 CB MET A 199 -15.650 -7.631 -31.247 1.00 0.00 C ATOM 485 CG MET A 199 -16.346 -8.446 -32.344 1.00 0.00 C ATOM 486 SD MET A 199 -16.406 -10.237 -32.056 1.00 0.00 S ATOM 487 CE MET A 199 -17.106 -10.770 -33.642 1.00 0.00 C ATOM 0 H MET A 199 -14.249 -6.654 -29.474 1.00 0.00 H new ATOM 0 HA MET A 199 -14.098 -9.080 -30.894 1.00 0.00 H new ATOM 0 HB2 MET A 199 -16.169 -7.784 -30.301 1.00 0.00 H new ATOM 0 HB3 MET A 199 -15.726 -6.570 -31.484 1.00 0.00 H new ATOM 0 HG2 MET A 199 -17.366 -8.078 -32.456 1.00 0.00 H new ATOM 0 HG3 MET A 199 -15.835 -8.263 -33.289 1.00 0.00 H new ATOM 0 HE1 MET A 199 -17.215 -11.855 -33.646 1.00 0.00 H new ATOM 0 HE2 MET A 199 -18.083 -10.307 -33.783 1.00 0.00 H new ATOM 0 HE3 MET A 199 -16.442 -10.469 -34.452 1.00 0.00 H new ATOM 497 N ALA A 200 -13.089 -6.420 -32.614 1.00 0.00 N ATOM 498 CA ALA A 200 -12.279 -5.987 -33.751 1.00 0.00 C ATOM 499 C ALA A 200 -10.875 -6.613 -33.698 1.00 0.00 C ATOM 500 O ALA A 200 -10.430 -7.246 -34.658 1.00 0.00 O ATOM 501 CB ALA A 200 -12.182 -4.456 -33.728 1.00 0.00 C ATOM 0 H ALA A 200 -13.413 -5.651 -32.027 1.00 0.00 H new ATOM 0 HA ALA A 200 -12.751 -6.317 -34.677 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -11.580 -4.117 -34.571 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -13.181 -4.027 -33.800 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -11.715 -4.135 -32.797 1.00 0.00 H new ATOM 507 N GLN A 201 -10.186 -6.462 -32.560 1.00 0.00 N ATOM 508 CA GLN A 201 -8.837 -6.988 -32.358 1.00 0.00 C ATOM 509 C GLN A 201 -8.766 -8.515 -32.551 1.00 0.00 C ATOM 510 O GLN A 201 -7.875 -9.009 -33.243 1.00 0.00 O ATOM 511 CB GLN A 201 -8.340 -6.571 -30.963 1.00 0.00 C ATOM 512 CG GLN A 201 -6.877 -6.974 -30.706 1.00 0.00 C ATOM 513 CD GLN A 201 -6.350 -6.519 -29.341 1.00 0.00 C ATOM 514 OE1 GLN A 201 -7.084 -6.201 -28.413 1.00 0.00 O ATOM 515 NE2 GLN A 201 -5.046 -6.475 -29.160 1.00 0.00 N ATOM 0 H GLN A 201 -10.555 -5.966 -31.749 1.00 0.00 H new ATOM 0 HA GLN A 201 -8.183 -6.562 -33.119 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -8.439 -5.491 -30.855 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -8.976 -7.027 -30.204 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -6.789 -8.058 -30.778 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -6.248 -6.550 -31.489 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -4.417 -6.736 -29.919 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -4.666 -6.180 -28.261 1.00 0.00 H new ATOM 524 N GLN A 202 -9.715 -9.262 -31.971 1.00 0.00 N ATOM 525 CA GLN A 202 -9.801 -10.721 -32.081 1.00 0.00 C ATOM 526 C GLN A 202 -10.031 -11.172 -33.528 1.00 0.00 C ATOM 527 O GLN A 202 -9.456 -12.181 -33.937 1.00 0.00 O ATOM 528 CB GLN A 202 -10.904 -11.269 -31.159 1.00 0.00 C ATOM 529 CG GLN A 202 -10.495 -11.269 -29.674 1.00 0.00 C ATOM 530 CD GLN A 202 -9.361 -12.245 -29.350 1.00 0.00 C ATOM 531 OE1 GLN A 202 -9.301 -13.371 -29.829 1.00 0.00 O ATOM 532 NE2 GLN A 202 -8.409 -11.858 -28.527 1.00 0.00 N ATOM 0 H GLN A 202 -10.459 -8.859 -31.401 1.00 0.00 H new ATOM 0 HA GLN A 202 -8.843 -11.130 -31.761 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -11.806 -10.669 -31.283 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -11.153 -12.286 -31.463 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -10.189 -10.262 -29.390 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -11.364 -11.521 -29.066 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -8.438 -10.925 -28.116 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -7.642 -12.491 -28.300 1.00 0.00 H new ATOM 541 N HIS A 203 -10.814 -10.431 -34.324 1.00 0.00 N ATOM 542 CA HIS A 203 -11.003 -10.768 -35.736 1.00 0.00 C ATOM 543 C HIS A 203 -9.678 -10.639 -36.506 1.00 0.00 C ATOM 544 O HIS A 203 -9.213 -11.618 -37.087 1.00 0.00 O ATOM 545 CB HIS A 203 -12.103 -9.912 -36.386 1.00 0.00 C ATOM 546 CG HIS A 203 -12.318 -10.307 -37.831 1.00 0.00 C ATOM 547 ND1 HIS A 203 -13.103 -11.346 -38.285 1.00 0.00 N ATOM 548 CD2 HIS A 203 -11.649 -9.808 -38.921 1.00 0.00 C ATOM 549 CE1 HIS A 203 -12.882 -11.491 -39.605 1.00 0.00 C ATOM 550 NE2 HIS A 203 -11.989 -10.584 -40.035 1.00 0.00 N ATOM 0 H HIS A 203 -11.321 -9.602 -34.015 1.00 0.00 H new ATOM 0 HA HIS A 203 -11.331 -11.806 -35.785 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -13.034 -10.029 -35.831 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -11.829 -8.859 -36.331 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -10.977 -8.963 -38.919 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -13.356 -12.233 -40.231 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -11.630 -10.481 -40.984 1.00 0.00 H new ATOM 558 N TYR A 204 -9.043 -9.460 -36.480 1.00 0.00 N ATOM 559 CA TYR A 204 -7.791 -9.174 -37.201 1.00 0.00 C ATOM 560 C TYR A 204 -6.578 -10.063 -36.841 1.00 0.00 C ATOM 561 O TYR A 204 -5.585 -10.062 -37.573 1.00 0.00 O ATOM 562 CB TYR A 204 -7.441 -7.684 -37.044 1.00 0.00 C ATOM 563 CG TYR A 204 -8.500 -6.700 -37.527 1.00 0.00 C ATOM 564 CD1 TYR A 204 -9.124 -6.874 -38.780 1.00 0.00 C ATOM 565 CD2 TYR A 204 -8.845 -5.588 -36.730 1.00 0.00 C ATOM 566 CE1 TYR A 204 -10.104 -5.966 -39.221 1.00 0.00 C ATOM 567 CE2 TYR A 204 -9.821 -4.672 -37.172 1.00 0.00 C ATOM 568 CZ TYR A 204 -10.455 -4.857 -38.420 1.00 0.00 C ATOM 569 OH TYR A 204 -11.379 -3.952 -38.844 1.00 0.00 O ATOM 0 H TYR A 204 -9.390 -8.662 -35.948 1.00 0.00 H new ATOM 0 HA TYR A 204 -7.995 -9.426 -38.242 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -7.241 -7.486 -35.991 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -6.516 -7.488 -37.586 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -8.848 -7.710 -39.405 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -8.359 -5.438 -35.777 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -10.589 -6.117 -40.174 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -10.085 -3.826 -36.554 1.00 0.00 H new ATOM 0 HH TYR A 204 -11.589 -4.116 -39.787 1.00 0.00 H new ATOM 579 N VAL A 205 -6.644 -10.835 -35.748 1.00 0.00 N ATOM 580 CA VAL A 205 -5.578 -11.752 -35.288 1.00 0.00 C ATOM 581 C VAL A 205 -6.020 -13.230 -35.265 1.00 0.00 C ATOM 582 O VAL A 205 -5.220 -14.118 -34.967 1.00 0.00 O ATOM 583 CB VAL A 205 -5.024 -11.258 -33.930 1.00 0.00 C ATOM 584 CG1 VAL A 205 -5.881 -11.688 -32.733 1.00 0.00 C ATOM 585 CG2 VAL A 205 -3.573 -11.686 -33.685 1.00 0.00 C ATOM 0 H VAL A 205 -7.461 -10.843 -35.138 1.00 0.00 H new ATOM 0 HA VAL A 205 -4.766 -11.728 -36.015 1.00 0.00 H new ATOM 0 HB VAL A 205 -5.061 -10.171 -34.008 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -5.437 -11.309 -31.813 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -6.888 -11.285 -32.843 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -5.928 -12.776 -32.692 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -3.241 -11.310 -32.717 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -3.508 -12.774 -33.693 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -2.936 -11.279 -34.470 1.00 0.00 H new ATOM 595 N GLY A 206 -7.286 -13.517 -35.589 1.00 0.00 N ATOM 596 CA GLY A 206 -7.860 -14.866 -35.574 1.00 0.00 C ATOM 597 C GLY A 206 -7.548 -15.708 -36.815 1.00 0.00 C ATOM 598 O GLY A 206 -7.290 -15.187 -37.905 1.00 0.00 O ATOM 0 H GLY A 206 -7.954 -12.801 -35.875 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -7.493 -15.392 -34.693 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -8.942 -14.785 -35.469 1.00 0.00 H new ATOM 602 N LYS A 207 -7.599 -17.038 -36.655 1.00 0.00 N ATOM 603 CA LYS A 207 -7.325 -18.021 -37.723 1.00 0.00 C ATOM 604 C LYS A 207 -8.213 -17.830 -38.957 1.00 0.00 C ATOM 605 O LYS A 207 -7.714 -17.928 -40.077 1.00 0.00 O ATOM 606 CB LYS A 207 -7.441 -19.455 -37.173 1.00 0.00 C ATOM 607 CG LYS A 207 -6.340 -19.767 -36.145 1.00 0.00 C ATOM 608 CD LYS A 207 -6.447 -21.214 -35.639 1.00 0.00 C ATOM 609 CE LYS A 207 -5.314 -21.571 -34.668 1.00 0.00 C ATOM 610 NZ LYS A 207 -5.406 -20.811 -33.402 1.00 0.00 N ATOM 0 H LYS A 207 -7.836 -17.473 -35.764 1.00 0.00 H new ATOM 0 HA LYS A 207 -6.302 -17.849 -38.058 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -8.418 -19.588 -36.709 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -7.380 -20.166 -37.997 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -5.361 -19.608 -36.597 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -6.418 -19.078 -35.304 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -7.407 -21.354 -35.142 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -6.425 -21.897 -36.488 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -5.345 -22.639 -34.452 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -4.354 -21.369 -35.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -4.652 -21.120 -32.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -5.299 -19.795 -33.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -6.332 -20.983 -32.960 1.00 0.00 H new ATOM 624 N LYS A 208 -9.500 -17.505 -38.770 1.00 0.00 N ATOM 625 CA LYS A 208 -10.455 -17.232 -39.864 1.00 0.00 C ATOM 626 C LYS A 208 -9.981 -16.083 -40.759 1.00 0.00 C ATOM 627 O LYS A 208 -9.931 -16.249 -41.978 1.00 0.00 O ATOM 628 CB LYS A 208 -11.854 -16.930 -39.292 1.00 0.00 C ATOM 629 CG LYS A 208 -12.585 -18.162 -38.725 1.00 0.00 C ATOM 630 CD LYS A 208 -12.916 -19.258 -39.754 1.00 0.00 C ATOM 631 CE LYS A 208 -13.764 -18.731 -40.919 1.00 0.00 C ATOM 632 NZ LYS A 208 -14.114 -19.815 -41.861 1.00 0.00 N ATOM 0 H LYS A 208 -9.917 -17.422 -37.843 1.00 0.00 H new ATOM 0 HA LYS A 208 -10.512 -18.127 -40.484 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -11.758 -16.184 -38.503 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -12.467 -16.487 -40.077 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -11.971 -18.599 -37.938 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -13.513 -17.831 -38.259 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -11.989 -19.678 -40.144 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -13.449 -20.069 -39.258 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -14.675 -18.275 -40.531 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -13.216 -17.950 -41.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -14.687 -19.428 -42.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -13.244 -20.233 -42.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -14.657 -20.547 -41.361 1.00 0.00 H new ATOM 646 N HIS A 209 -9.575 -14.958 -40.160 1.00 0.00 N ATOM 647 CA HIS A 209 -9.042 -13.806 -40.897 1.00 0.00 C ATOM 648 C HIS A 209 -7.767 -14.176 -41.652 1.00 0.00 C ATOM 649 O HIS A 209 -7.675 -13.932 -42.851 1.00 0.00 O ATOM 650 CB HIS A 209 -8.782 -12.629 -39.950 1.00 0.00 C ATOM 651 CG HIS A 209 -8.198 -11.420 -40.649 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.922 -10.476 -41.385 1.00 0.00 N ATOM 653 CD2 HIS A 209 -6.869 -11.109 -40.724 1.00 0.00 C ATOM 654 CE1 HIS A 209 -8.015 -9.629 -41.895 1.00 0.00 C ATOM 655 NE2 HIS A 209 -6.774 -9.983 -41.514 1.00 0.00 N ATOM 0 H HIS A 209 -9.607 -14.820 -39.150 1.00 0.00 H new ATOM 0 HA HIS A 209 -9.792 -13.503 -41.628 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -9.717 -12.345 -39.468 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -8.101 -12.949 -39.161 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -6.054 -11.641 -40.256 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -8.248 -8.782 -42.523 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -5.911 -9.501 -41.766 1.00 0.00 H new