USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 -151:sc= 0.849 USER MOD Set 1.2: A 190 CYS SG : rot 153:sc= 0.539 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -1.17 X(o=0.14,f=-0.072) USER MOD Set 1.4: A 209 HIS : no HD1:sc= -0.0782 K(o=0.14,f=-0.51) USER MOD Single : A 185 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.23) 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= 0.299 X(o=0.3,f=0) 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) USER MOD Single : A 202 GLN : amide:sc= -0.0393 X(o=-0.039,f=-0.45) USER MOD Single : A 204 TYR OH : rot -6:sc= 0.249 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0171) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -7.538 -3.837 -25.831 1.00 0.00 N ATOM 233 CA ASP A 182 -8.523 -3.875 -26.920 1.00 0.00 C ATOM 234 C ASP A 182 -8.254 -2.831 -28.028 1.00 0.00 C ATOM 235 O ASP A 182 -9.020 -1.874 -28.187 1.00 0.00 O ATOM 236 CB ASP A 182 -9.933 -3.782 -26.297 1.00 0.00 C ATOM 237 CG ASP A 182 -10.276 -2.440 -25.621 1.00 0.00 C ATOM 238 OD1 ASP A 182 -9.417 -1.891 -24.887 1.00 0.00 O ATOM 239 OD2 ASP A 182 -11.427 -1.973 -25.802 1.00 0.00 O ATOM 0 HA ASP A 182 -8.438 -4.822 -27.453 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -10.669 -3.973 -27.078 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -10.038 -4.577 -25.559 1.00 0.00 H new ATOM 244 N PRO A 183 -7.162 -2.986 -28.804 1.00 0.00 N ATOM 245 CA PRO A 183 -6.824 -2.068 -29.889 1.00 0.00 C ATOM 246 C PRO A 183 -7.760 -2.257 -31.093 1.00 0.00 C ATOM 247 O PRO A 183 -8.310 -3.339 -31.319 1.00 0.00 O ATOM 248 CB PRO A 183 -5.375 -2.408 -30.253 1.00 0.00 C ATOM 249 CG PRO A 183 -5.283 -3.905 -29.958 1.00 0.00 C ATOM 250 CD PRO A 183 -6.189 -4.072 -28.740 1.00 0.00 C ATOM 0 HA PRO A 183 -6.937 -1.026 -29.591 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -5.161 -2.190 -31.299 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -4.665 -1.836 -29.656 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -5.626 -4.504 -30.801 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -4.259 -4.212 -29.744 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -6.687 -5.042 -28.755 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -5.612 -4.024 -27.816 1.00 0.00 H new ATOM 258 N ASP A 184 -7.913 -1.211 -31.907 1.00 0.00 N ATOM 259 CA ASP A 184 -8.700 -1.280 -33.144 1.00 0.00 C ATOM 260 C ASP A 184 -7.895 -2.013 -34.235 1.00 0.00 C ATOM 261 O ASP A 184 -6.703 -1.742 -34.421 1.00 0.00 O ATOM 262 CB ASP A 184 -9.086 0.129 -33.611 1.00 0.00 C ATOM 263 CG ASP A 184 -10.024 0.823 -32.618 1.00 0.00 C ATOM 264 OD1 ASP A 184 -11.220 0.447 -32.581 1.00 0.00 O ATOM 265 OD2 ASP A 184 -9.548 1.730 -31.894 1.00 0.00 O ATOM 0 H ASP A 184 -7.498 -0.296 -31.731 1.00 0.00 H new ATOM 0 HA ASP A 184 -9.617 -1.837 -32.951 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -8.185 0.729 -33.739 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -9.570 0.069 -34.586 1.00 0.00 H new ATOM 270 N LYS A 185 -8.538 -2.933 -34.963 1.00 0.00 N ATOM 271 CA LYS A 185 -7.938 -3.743 -36.034 1.00 0.00 C ATOM 272 C LYS A 185 -8.872 -3.825 -37.243 1.00 0.00 C ATOM 273 O LYS A 185 -10.066 -3.546 -37.135 1.00 0.00 O ATOM 274 CB LYS A 185 -7.615 -5.144 -35.483 1.00 0.00 C ATOM 275 CG LYS A 185 -6.431 -5.205 -34.506 1.00 0.00 C ATOM 276 CD LYS A 185 -5.085 -4.889 -35.183 1.00 0.00 C ATOM 277 CE LYS A 185 -3.901 -5.166 -34.251 1.00 0.00 C ATOM 278 NZ LYS A 185 -3.854 -4.207 -33.126 1.00 0.00 N ATOM 0 H LYS A 185 -9.526 -3.143 -34.819 1.00 0.00 H new ATOM 0 HA LYS A 185 -7.015 -3.272 -36.372 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -8.501 -5.532 -34.980 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -7.408 -5.808 -36.322 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.599 -4.498 -33.693 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.384 -6.198 -34.060 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -4.984 -5.488 -36.088 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -5.069 -3.843 -35.490 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -3.975 -6.181 -33.861 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -2.971 -5.109 -34.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -2.923 -3.745 -33.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.594 -3.487 -33.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.012 -4.713 -32.231 1.00 0.00 H new ATOM 292 N PHE A 186 -8.325 -4.209 -38.394 1.00 0.00 N ATOM 293 CA PHE A 186 -9.048 -4.293 -39.665 1.00 0.00 C ATOM 294 C PHE A 186 -8.507 -5.414 -40.570 1.00 0.00 C ATOM 295 O PHE A 186 -7.324 -5.766 -40.503 1.00 0.00 O ATOM 296 CB PHE A 186 -8.931 -2.918 -40.354 1.00 0.00 C ATOM 297 CG PHE A 186 -9.573 -2.805 -41.727 1.00 0.00 C ATOM 298 CD1 PHE A 186 -10.974 -2.815 -41.852 1.00 0.00 C ATOM 299 CD2 PHE A 186 -8.775 -2.688 -42.882 1.00 0.00 C ATOM 300 CE1 PHE A 186 -11.577 -2.765 -43.121 1.00 0.00 C ATOM 301 CE2 PHE A 186 -9.378 -2.589 -44.149 1.00 0.00 C ATOM 302 CZ PHE A 186 -10.779 -2.643 -44.271 1.00 0.00 C ATOM 0 H PHE A 186 -7.344 -4.477 -38.473 1.00 0.00 H new ATOM 0 HA PHE A 186 -10.092 -4.543 -39.476 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -9.379 -2.168 -39.702 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -7.874 -2.669 -40.447 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -11.591 -2.861 -40.967 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -7.699 -2.674 -42.795 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -12.652 -2.820 -43.212 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -8.765 -2.471 -45.030 1.00 0.00 H new ATOM 0 HZ PHE A 186 -11.240 -2.591 -45.246 1.00 0.00 H new ATOM 312 N CYS A 187 -9.374 -5.938 -41.436 1.00 0.00 N ATOM 313 CA CYS A 187 -9.093 -6.954 -42.444 1.00 0.00 C ATOM 314 C CYS A 187 -9.465 -6.374 -43.818 1.00 0.00 C ATOM 315 O CYS A 187 -10.641 -6.153 -44.128 1.00 0.00 O ATOM 316 CB CYS A 187 -9.873 -8.239 -42.123 1.00 0.00 C ATOM 317 SG CYS A 187 -9.513 -9.517 -43.371 1.00 0.00 S ATOM 0 H CYS A 187 -10.351 -5.645 -41.451 1.00 0.00 H new ATOM 0 HA CYS A 187 -8.036 -7.221 -42.451 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -9.601 -8.601 -41.131 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.942 -8.029 -42.104 1.00 0.00 H new ATOM 0 HG CYS A 187 -10.539 -10.306 -43.492 1.00 0.00 H new ATOM 322 N SER A 188 -8.450 -6.088 -44.638 1.00 0.00 N ATOM 323 CA SER A 188 -8.620 -5.527 -45.984 1.00 0.00 C ATOM 324 C SER A 188 -9.124 -6.546 -47.014 1.00 0.00 C ATOM 325 O SER A 188 -9.582 -6.148 -48.089 1.00 0.00 O ATOM 326 CB SER A 188 -7.308 -4.892 -46.459 1.00 0.00 C ATOM 327 OG SER A 188 -6.243 -5.831 -46.426 1.00 0.00 O ATOM 0 H SER A 188 -7.474 -6.241 -44.384 1.00 0.00 H new ATOM 0 HA SER A 188 -9.395 -4.765 -45.906 1.00 0.00 H new ATOM 0 HB2 SER A 188 -7.431 -4.512 -47.473 1.00 0.00 H new ATOM 0 HB3 SER A 188 -7.064 -4.038 -45.827 1.00 0.00 H new ATOM 0 HG SER A 188 -5.418 -5.401 -46.735 1.00 0.00 H new ATOM 333 N LEU A 189 -9.085 -7.846 -46.698 1.00 0.00 N ATOM 334 CA LEU A 189 -9.578 -8.915 -47.567 1.00 0.00 C ATOM 335 C LEU A 189 -11.097 -9.084 -47.376 1.00 0.00 C ATOM 336 O LEU A 189 -11.843 -9.080 -48.360 1.00 0.00 O ATOM 337 CB LEU A 189 -8.832 -10.237 -47.291 1.00 0.00 C ATOM 338 CG LEU A 189 -7.328 -10.236 -47.649 1.00 0.00 C ATOM 339 CD1 LEU A 189 -6.428 -9.649 -46.558 1.00 0.00 C ATOM 340 CD2 LEU A 189 -6.861 -11.673 -47.891 1.00 0.00 C ATOM 0 H LEU A 189 -8.703 -8.188 -45.816 1.00 0.00 H new ATOM 0 HA LEU A 189 -9.386 -8.642 -48.605 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.936 -10.480 -46.233 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -9.321 -11.034 -47.851 1.00 0.00 H new ATOM 0 HG LEU A 189 -7.238 -9.608 -48.536 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -5.389 -9.684 -46.885 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -6.714 -8.614 -46.368 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.540 -10.230 -45.643 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -5.801 -11.673 -48.144 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -7.019 -12.264 -46.989 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -7.430 -12.107 -48.713 1.00 0.00 H new ATOM 352 N CYS A 190 -11.556 -9.196 -46.126 1.00 0.00 N ATOM 353 CA CYS A 190 -12.964 -9.346 -45.751 1.00 0.00 C ATOM 354 C CYS A 190 -13.724 -8.008 -45.608 1.00 0.00 C ATOM 355 O CYS A 190 -14.955 -8.018 -45.497 1.00 0.00 O ATOM 356 CB CYS A 190 -13.015 -10.088 -44.404 1.00 0.00 C ATOM 357 SG CYS A 190 -12.259 -11.738 -44.502 1.00 0.00 S ATOM 0 H CYS A 190 -10.934 -9.184 -45.318 1.00 0.00 H new ATOM 0 HA CYS A 190 -13.456 -9.894 -46.554 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -12.499 -9.498 -43.646 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -14.052 -10.184 -44.083 1.00 0.00 H new ATOM 0 HG CYS A 190 -11.810 -12.080 -43.331 1.00 0.00 H new ATOM 362 N HIS A 191 -13.014 -6.869 -45.563 1.00 0.00 N ATOM 363 CA HIS A 191 -13.565 -5.529 -45.289 1.00 0.00 C ATOM 364 C HIS A 191 -14.337 -5.535 -43.953 1.00 0.00 C ATOM 365 O HIS A 191 -15.528 -5.218 -43.884 1.00 0.00 O ATOM 366 CB HIS A 191 -14.336 -4.992 -46.510 1.00 0.00 C ATOM 367 CG HIS A 191 -14.563 -3.501 -46.454 1.00 0.00 C ATOM 368 ND1 HIS A 191 -13.679 -2.532 -46.893 1.00 0.00 N ATOM 369 CD2 HIS A 191 -15.665 -2.862 -45.957 1.00 0.00 C ATOM 370 CE1 HIS A 191 -14.233 -1.325 -46.665 1.00 0.00 C ATOM 371 NE2 HIS A 191 -15.441 -1.505 -46.094 1.00 0.00 N ATOM 0 H HIS A 191 -12.007 -6.854 -45.722 1.00 0.00 H new ATOM 0 HA HIS A 191 -12.762 -4.806 -45.145 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -13.784 -5.236 -47.418 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -15.299 -5.498 -46.576 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -16.544 -3.329 -45.537 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -13.784 -0.372 -46.901 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -16.082 -0.764 -45.811 1.00 0.00 H new ATOM 380 N ALA A 192 -13.640 -5.950 -42.891 1.00 0.00 N ATOM 381 CA ALA A 192 -14.161 -6.135 -41.532 1.00 0.00 C ATOM 382 C ALA A 192 -13.286 -5.415 -40.488 1.00 0.00 C ATOM 383 O ALA A 192 -12.068 -5.347 -40.646 1.00 0.00 O ATOM 384 CB ALA A 192 -14.234 -7.646 -41.259 1.00 0.00 C ATOM 0 H ALA A 192 -12.648 -6.177 -42.958 1.00 0.00 H new ATOM 0 HA ALA A 192 -15.154 -5.693 -41.451 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.619 -7.816 -40.253 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.897 -8.115 -41.985 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -13.238 -8.080 -41.344 1.00 0.00 H new ATOM 390 N THR A 193 -13.903 -4.891 -39.422 1.00 0.00 N ATOM 391 CA THR A 193 -13.239 -4.114 -38.349 1.00 0.00 C ATOM 392 C THR A 193 -13.474 -4.757 -36.977 1.00 0.00 C ATOM 393 O THR A 193 -14.537 -5.339 -36.740 1.00 0.00 O ATOM 394 CB THR A 193 -13.763 -2.662 -38.335 1.00 0.00 C ATOM 395 OG1 THR A 193 -13.764 -2.105 -39.636 1.00 0.00 O ATOM 396 CG2 THR A 193 -12.924 -1.712 -37.478 1.00 0.00 C ATOM 0 H THR A 193 -14.906 -4.994 -39.271 1.00 0.00 H new ATOM 0 HA THR A 193 -12.168 -4.110 -38.554 1.00 0.00 H new ATOM 0 HB THR A 193 -14.767 -2.746 -37.918 1.00 0.00 H new ATOM 0 HG1 THR A 193 -14.102 -1.186 -39.598 1.00 0.00 H new ATOM 0 HG21 THR A 193 -13.354 -0.711 -37.517 1.00 0.00 H new ATOM 0 HG22 THR A 193 -12.917 -2.063 -36.446 1.00 0.00 H new ATOM 0 HG23 THR A 193 -11.903 -1.684 -37.859 1.00 0.00 H new ATOM 404 N PHE A 194 -12.499 -4.649 -36.066 1.00 0.00 N ATOM 405 CA PHE A 194 -12.533 -5.252 -34.725 1.00 0.00 C ATOM 406 C PHE A 194 -12.040 -4.253 -33.669 1.00 0.00 C ATOM 407 O PHE A 194 -11.244 -3.363 -33.974 1.00 0.00 O ATOM 408 CB PHE A 194 -11.677 -6.540 -34.713 1.00 0.00 C ATOM 409 CG PHE A 194 -11.664 -7.295 -36.034 1.00 0.00 C ATOM 410 CD1 PHE A 194 -12.803 -8.014 -36.448 1.00 0.00 C ATOM 411 CD2 PHE A 194 -10.575 -7.154 -36.913 1.00 0.00 C ATOM 412 CE1 PHE A 194 -12.867 -8.541 -37.747 1.00 0.00 C ATOM 413 CE2 PHE A 194 -10.635 -7.689 -38.212 1.00 0.00 C ATOM 414 CZ PHE A 194 -11.787 -8.364 -38.633 1.00 0.00 C ATOM 0 H PHE A 194 -11.641 -4.126 -36.245 1.00 0.00 H new ATOM 0 HA PHE A 194 -13.562 -5.513 -34.477 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -10.653 -6.279 -34.447 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -12.050 -7.203 -33.932 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -13.627 -8.160 -35.765 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -9.687 -6.632 -36.588 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -13.745 -9.082 -38.067 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -9.795 -7.580 -38.883 1.00 0.00 H new ATOM 0 HZ PHE A 194 -11.847 -8.750 -39.640 1.00 0.00 H new ATOM 424 N ASN A 195 -12.505 -4.400 -32.426 1.00 0.00 N ATOM 425 CA ASN A 195 -12.167 -3.519 -31.297 1.00 0.00 C ATOM 426 C ASN A 195 -12.072 -4.289 -29.959 1.00 0.00 C ATOM 427 O ASN A 195 -12.413 -3.768 -28.897 1.00 0.00 O ATOM 428 CB ASN A 195 -13.167 -2.342 -31.273 1.00 0.00 C ATOM 429 CG ASN A 195 -14.623 -2.758 -31.114 1.00 0.00 C ATOM 430 OD1 ASN A 195 -15.412 -2.723 -32.049 1.00 0.00 O ATOM 431 ND2 ASN A 195 -15.028 -3.176 -29.936 1.00 0.00 N ATOM 0 H ASN A 195 -13.143 -5.152 -32.167 1.00 0.00 H new ATOM 0 HA ASN A 195 -11.167 -3.109 -31.436 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -12.902 -1.672 -30.455 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -13.063 -1.774 -32.197 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -15.996 -3.469 -29.804 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -14.374 -3.207 -29.154 1.00 0.00 H new ATOM 438 N ASP A 196 -11.640 -5.550 -30.018 1.00 0.00 N ATOM 439 CA ASP A 196 -11.486 -6.480 -28.892 1.00 0.00 C ATOM 440 C ASP A 196 -10.401 -7.523 -29.255 1.00 0.00 C ATOM 441 O ASP A 196 -10.315 -7.909 -30.428 1.00 0.00 O ATOM 442 CB ASP A 196 -12.868 -7.112 -28.619 1.00 0.00 C ATOM 443 CG ASP A 196 -12.843 -8.268 -27.617 1.00 0.00 C ATOM 444 OD1 ASP A 196 -12.462 -9.385 -28.039 1.00 0.00 O ATOM 445 OD2 ASP A 196 -13.188 -8.035 -26.437 1.00 0.00 O ATOM 0 H ASP A 196 -11.372 -5.977 -30.905 1.00 0.00 H new ATOM 0 HA ASP A 196 -11.155 -5.983 -27.980 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -13.541 -6.339 -28.248 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -13.283 -7.471 -29.561 1.00 0.00 H new ATOM 450 N PRO A 197 -9.564 -7.986 -28.300 1.00 0.00 N ATOM 451 CA PRO A 197 -8.461 -8.906 -28.595 1.00 0.00 C ATOM 452 C PRO A 197 -8.915 -10.240 -29.186 1.00 0.00 C ATOM 453 O PRO A 197 -8.427 -10.669 -30.232 1.00 0.00 O ATOM 454 CB PRO A 197 -7.730 -9.137 -27.260 1.00 0.00 C ATOM 455 CG PRO A 197 -8.716 -8.685 -26.184 1.00 0.00 C ATOM 456 CD PRO A 197 -9.566 -7.632 -26.885 1.00 0.00 C ATOM 0 HA PRO A 197 -7.819 -8.464 -29.357 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -7.462 -10.186 -27.134 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -6.804 -8.563 -27.213 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -9.324 -9.515 -25.825 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -8.200 -8.270 -25.318 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -10.581 -7.622 -26.487 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -9.154 -6.634 -26.732 1.00 0.00 H new ATOM 464 N VAL A 198 -9.864 -10.893 -28.518 1.00 0.00 N ATOM 465 CA VAL A 198 -10.394 -12.200 -28.919 1.00 0.00 C ATOM 466 C VAL A 198 -11.158 -12.090 -30.237 1.00 0.00 C ATOM 467 O VAL A 198 -10.982 -12.939 -31.102 1.00 0.00 O ATOM 468 CB VAL A 198 -11.233 -12.803 -27.777 1.00 0.00 C ATOM 469 CG1 VAL A 198 -11.800 -14.180 -28.139 1.00 0.00 C ATOM 470 CG2 VAL A 198 -10.354 -12.967 -26.523 1.00 0.00 C ATOM 0 H VAL A 198 -10.295 -10.525 -27.670 1.00 0.00 H new ATOM 0 HA VAL A 198 -9.570 -12.889 -29.102 1.00 0.00 H new ATOM 0 HB VAL A 198 -12.063 -12.120 -27.595 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -12.384 -14.564 -27.303 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -12.439 -14.091 -29.017 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -10.981 -14.866 -28.355 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -10.949 -13.394 -25.715 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -9.519 -13.630 -26.748 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -9.972 -11.993 -26.217 1.00 0.00 H new ATOM 480 N MET A 199 -11.939 -11.024 -30.444 1.00 0.00 N ATOM 481 CA MET A 199 -12.651 -10.764 -31.705 1.00 0.00 C ATOM 482 C MET A 199 -11.675 -10.671 -32.889 1.00 0.00 C ATOM 483 O MET A 199 -11.885 -11.324 -33.913 1.00 0.00 O ATOM 484 CB MET A 199 -13.448 -9.459 -31.553 1.00 0.00 C ATOM 485 CG MET A 199 -14.351 -9.125 -32.744 1.00 0.00 C ATOM 486 SD MET A 199 -15.068 -7.461 -32.620 1.00 0.00 S ATOM 487 CE MET A 199 -16.221 -7.499 -34.019 1.00 0.00 C ATOM 0 H MET A 199 -12.098 -10.309 -29.735 1.00 0.00 H new ATOM 0 HA MET A 199 -13.329 -11.592 -31.915 1.00 0.00 H new ATOM 0 HB2 MET A 199 -14.062 -9.525 -30.655 1.00 0.00 H new ATOM 0 HB3 MET A 199 -12.749 -8.637 -31.401 1.00 0.00 H new ATOM 0 HG2 MET A 199 -13.775 -9.202 -33.666 1.00 0.00 H new ATOM 0 HG3 MET A 199 -15.153 -9.860 -32.806 1.00 0.00 H new ATOM 0 HE1 MET A 199 -16.746 -6.546 -34.084 1.00 0.00 H new ATOM 0 HE2 MET A 199 -15.668 -7.672 -34.942 1.00 0.00 H new ATOM 0 HE3 MET A 199 -16.944 -8.302 -33.873 1.00 0.00 H new ATOM 497 N ALA A 200 -10.587 -9.904 -32.737 1.00 0.00 N ATOM 498 CA ALA A 200 -9.544 -9.778 -33.753 1.00 0.00 C ATOM 499 C ALA A 200 -8.883 -11.135 -34.040 1.00 0.00 C ATOM 500 O ALA A 200 -8.828 -11.575 -35.190 1.00 0.00 O ATOM 501 CB ALA A 200 -8.496 -8.769 -33.266 1.00 0.00 C ATOM 0 H ALA A 200 -10.409 -9.351 -31.898 1.00 0.00 H new ATOM 0 HA ALA A 200 -9.994 -9.427 -34.682 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -7.712 -8.667 -34.017 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -8.971 -7.801 -33.103 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -8.059 -9.121 -32.331 1.00 0.00 H new ATOM 507 N GLN A 201 -8.402 -11.812 -32.990 1.00 0.00 N ATOM 508 CA GLN A 201 -7.728 -13.105 -33.112 1.00 0.00 C ATOM 509 C GLN A 201 -8.618 -14.182 -33.758 1.00 0.00 C ATOM 510 O GLN A 201 -8.152 -14.920 -34.627 1.00 0.00 O ATOM 511 CB GLN A 201 -7.235 -13.577 -31.734 1.00 0.00 C ATOM 512 CG GLN A 201 -6.025 -12.773 -31.232 1.00 0.00 C ATOM 513 CD GLN A 201 -5.593 -13.218 -29.835 1.00 0.00 C ATOM 514 OE1 GLN A 201 -6.282 -13.022 -28.841 1.00 0.00 O ATOM 515 NE2 GLN A 201 -4.439 -13.839 -29.693 1.00 0.00 N ATOM 0 H GLN A 201 -8.471 -11.475 -32.030 1.00 0.00 H new ATOM 0 HA GLN A 201 -6.876 -12.959 -33.776 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -8.048 -13.492 -31.013 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -6.968 -14.632 -31.790 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -5.194 -12.894 -31.926 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -6.274 -11.712 -31.216 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -3.850 -14.013 -30.507 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -4.135 -14.146 -28.769 1.00 0.00 H new ATOM 524 N GLN A 202 -9.896 -14.260 -33.365 1.00 0.00 N ATOM 525 CA GLN A 202 -10.871 -15.215 -33.901 1.00 0.00 C ATOM 526 C GLN A 202 -11.170 -14.966 -35.383 1.00 0.00 C ATOM 527 O GLN A 202 -11.275 -15.928 -36.145 1.00 0.00 O ATOM 528 CB GLN A 202 -12.178 -15.162 -33.085 1.00 0.00 C ATOM 529 CG GLN A 202 -12.070 -15.874 -31.723 1.00 0.00 C ATOM 530 CD GLN A 202 -11.944 -17.398 -31.807 1.00 0.00 C ATOM 531 OE1 GLN A 202 -12.205 -18.039 -32.818 1.00 0.00 O ATOM 532 NE2 GLN A 202 -11.536 -18.049 -30.738 1.00 0.00 N ATOM 0 H GLN A 202 -10.288 -13.647 -32.650 1.00 0.00 H new ATOM 0 HA GLN A 202 -10.429 -16.208 -33.816 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -12.456 -14.121 -32.923 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -12.980 -15.619 -33.665 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -11.205 -15.480 -31.190 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -12.950 -15.628 -31.129 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -11.312 -17.538 -29.884 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -11.443 -19.064 -30.764 1.00 0.00 H new ATOM 541 N HIS A 203 -11.280 -13.703 -35.817 1.00 0.00 N ATOM 542 CA HIS A 203 -11.544 -13.390 -37.225 1.00 0.00 C ATOM 543 C HIS A 203 -10.460 -13.967 -38.150 1.00 0.00 C ATOM 544 O HIS A 203 -10.779 -14.710 -39.080 1.00 0.00 O ATOM 545 CB HIS A 203 -11.695 -11.875 -37.443 1.00 0.00 C ATOM 546 CG HIS A 203 -11.947 -11.565 -38.901 1.00 0.00 C ATOM 547 ND1 HIS A 203 -13.156 -11.654 -39.558 1.00 0.00 N ATOM 548 CD2 HIS A 203 -10.987 -11.349 -39.857 1.00 0.00 C ATOM 549 CE1 HIS A 203 -12.920 -11.534 -40.878 1.00 0.00 C ATOM 550 NE2 HIS A 203 -11.609 -11.364 -41.108 1.00 0.00 N ATOM 0 H HIS A 203 -11.190 -12.885 -35.214 1.00 0.00 H new ATOM 0 HA HIS A 203 -12.489 -13.866 -37.485 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -12.519 -11.496 -36.838 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -10.793 -11.363 -37.108 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -14.068 -11.787 -39.121 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -9.934 -11.194 -39.674 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -13.680 -11.570 -41.645 1.00 0.00 H new ATOM 558 N TYR A 204 -9.183 -13.669 -37.881 1.00 0.00 N ATOM 559 CA TYR A 204 -8.038 -14.113 -38.690 1.00 0.00 C ATOM 560 C TYR A 204 -7.839 -15.642 -38.807 1.00 0.00 C ATOM 561 O TYR A 204 -7.005 -16.083 -39.602 1.00 0.00 O ATOM 562 CB TYR A 204 -6.760 -13.421 -38.186 1.00 0.00 C ATOM 563 CG TYR A 204 -6.792 -11.897 -38.207 1.00 0.00 C ATOM 564 CD1 TYR A 204 -7.179 -11.207 -39.375 1.00 0.00 C ATOM 565 CD2 TYR A 204 -6.417 -11.165 -37.062 1.00 0.00 C ATOM 566 CE1 TYR A 204 -7.217 -9.800 -39.392 1.00 0.00 C ATOM 567 CE2 TYR A 204 -6.447 -9.757 -37.076 1.00 0.00 C ATOM 568 CZ TYR A 204 -6.845 -9.068 -38.242 1.00 0.00 C ATOM 569 OH TYR A 204 -6.846 -7.706 -38.250 1.00 0.00 O ATOM 0 H TYR A 204 -8.910 -13.101 -37.079 1.00 0.00 H new ATOM 0 HA TYR A 204 -8.268 -13.811 -39.712 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -6.567 -13.750 -37.165 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -5.920 -13.759 -38.793 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -7.448 -11.762 -40.262 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -6.105 -11.687 -36.169 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -7.531 -9.279 -40.285 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -6.165 -9.203 -36.193 1.00 0.00 H new ATOM 0 HH TYR A 204 -7.037 -7.384 -39.156 1.00 0.00 H new ATOM 579 N VAL A 205 -8.598 -16.458 -38.061 1.00 0.00 N ATOM 580 CA VAL A 205 -8.544 -17.937 -38.103 1.00 0.00 C ATOM 581 C VAL A 205 -9.911 -18.592 -38.366 1.00 0.00 C ATOM 582 O VAL A 205 -10.001 -19.821 -38.428 1.00 0.00 O ATOM 583 CB VAL A 205 -7.879 -18.531 -36.841 1.00 0.00 C ATOM 584 CG1 VAL A 205 -6.469 -17.967 -36.621 1.00 0.00 C ATOM 585 CG2 VAL A 205 -8.705 -18.317 -35.567 1.00 0.00 C ATOM 0 H VAL A 205 -9.284 -16.105 -37.394 1.00 0.00 H new ATOM 0 HA VAL A 205 -7.915 -18.177 -38.960 1.00 0.00 H new ATOM 0 HB VAL A 205 -7.819 -19.603 -37.030 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -6.036 -18.410 -35.724 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -5.844 -18.205 -37.481 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -6.525 -16.885 -36.501 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -8.183 -18.757 -34.717 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -8.840 -17.249 -35.396 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -9.679 -18.793 -35.681 1.00 0.00 H new ATOM 595 N GLY A 206 -10.977 -17.802 -38.535 1.00 0.00 N ATOM 596 CA GLY A 206 -12.336 -18.294 -38.786 1.00 0.00 C ATOM 597 C GLY A 206 -12.547 -18.784 -40.222 1.00 0.00 C ATOM 598 O GLY A 206 -11.906 -18.302 -41.160 1.00 0.00 O ATOM 0 H GLY A 206 -10.918 -16.784 -38.501 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -12.553 -19.109 -38.096 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -13.049 -17.497 -38.573 1.00 0.00 H new ATOM 602 N LYS A 207 -13.474 -19.736 -40.410 1.00 0.00 N ATOM 603 CA LYS A 207 -13.795 -20.348 -41.717 1.00 0.00 C ATOM 604 C LYS A 207 -14.099 -19.309 -42.804 1.00 0.00 C ATOM 605 O LYS A 207 -13.634 -19.450 -43.936 1.00 0.00 O ATOM 606 CB LYS A 207 -14.962 -21.350 -41.594 1.00 0.00 C ATOM 607 CG LYS A 207 -14.658 -22.635 -40.798 1.00 0.00 C ATOM 608 CD LYS A 207 -14.791 -22.488 -39.274 1.00 0.00 C ATOM 609 CE LYS A 207 -14.680 -23.859 -38.600 1.00 0.00 C ATOM 610 NZ LYS A 207 -14.876 -23.753 -37.138 1.00 0.00 N ATOM 0 H LYS A 207 -14.035 -20.112 -39.645 1.00 0.00 H new ATOM 0 HA LYS A 207 -12.899 -20.885 -42.027 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -15.804 -20.843 -41.123 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.281 -21.633 -42.597 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -15.332 -23.423 -41.134 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -13.644 -22.961 -41.032 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -14.013 -21.824 -38.896 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -15.749 -22.030 -39.027 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -15.424 -24.536 -39.021 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -13.701 -24.291 -38.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -14.795 -24.696 -36.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -14.151 -23.126 -36.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -15.820 -23.362 -36.942 1.00 0.00 H new ATOM 624 N LYS A 208 -14.834 -18.245 -42.455 1.00 0.00 N ATOM 625 CA LYS A 208 -15.175 -17.137 -43.366 1.00 0.00 C ATOM 626 C LYS A 208 -13.922 -16.427 -43.889 1.00 0.00 C ATOM 627 O LYS A 208 -13.822 -16.206 -45.095 1.00 0.00 O ATOM 628 CB LYS A 208 -16.170 -16.191 -42.664 1.00 0.00 C ATOM 629 CG LYS A 208 -16.867 -15.192 -43.610 1.00 0.00 C ATOM 630 CD LYS A 208 -16.126 -13.865 -43.860 1.00 0.00 C ATOM 631 CE LYS A 208 -15.939 -12.998 -42.608 1.00 0.00 C ATOM 632 NZ LYS A 208 -17.232 -12.561 -42.038 1.00 0.00 N ATOM 0 H LYS A 208 -15.216 -18.125 -41.517 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.666 -17.532 -44.255 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -16.930 -16.789 -42.162 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -15.641 -15.634 -41.891 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -17.026 -15.683 -44.570 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -17.852 -14.963 -43.202 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -15.146 -14.084 -44.285 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -16.676 -13.291 -44.606 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -15.384 -13.560 -41.857 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -15.339 -12.123 -42.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -17.059 -11.937 -41.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -17.774 -12.046 -42.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -17.773 -13.393 -41.727 1.00 0.00 H new ATOM 646 N HIS A 209 -12.945 -16.136 -43.021 1.00 0.00 N ATOM 647 CA HIS A 209 -11.673 -15.520 -43.431 1.00 0.00 C ATOM 648 C HIS A 209 -10.880 -16.454 -44.346 1.00 0.00 C ATOM 649 O HIS A 209 -10.413 -16.016 -45.394 1.00 0.00 O ATOM 650 CB HIS A 209 -10.834 -15.099 -42.218 1.00 0.00 C ATOM 651 CG HIS A 209 -9.544 -14.412 -42.620 1.00 0.00 C ATOM 652 ND1 HIS A 209 -9.404 -13.056 -42.942 1.00 0.00 N ATOM 653 CD2 HIS A 209 -8.342 -15.035 -42.813 1.00 0.00 C ATOM 654 CE1 HIS A 209 -8.129 -12.900 -43.334 1.00 0.00 C ATOM 655 NE2 HIS A 209 -7.468 -14.070 -43.268 1.00 0.00 N ATOM 0 H HIS A 209 -13.011 -16.319 -42.020 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.913 -14.618 -43.994 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -11.420 -14.428 -41.590 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.603 -15.978 -41.617 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -8.121 -16.078 -42.643 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -7.695 -11.965 -43.657 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -6.489 -14.218 -43.512 1.00 0.00 H new