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= 0.509 USER MOD Set 1.2: A 190 CYS SG : rot 149:sc= 0.557 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -0.473 K(o=0.62,f=-0.13) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0.0237 X(o=0.62,f=0.18) 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= -0.119 K(o=-0.12,f=-0.74) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= 0.585 K(o=0.58,f=-0.0039) USER MOD Single : A 202 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.15) USER MOD Single : A 204 TYR OH : rot -8:sc= 0.0658 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -11.776 3.378 -28.708 1.00 0.00 N ATOM 233 CA ASP A 182 -12.474 2.311 -29.441 1.00 0.00 C ATOM 234 C ASP A 182 -12.935 2.751 -30.849 1.00 0.00 C ATOM 235 O ASP A 182 -14.130 2.968 -31.078 1.00 0.00 O ATOM 236 CB ASP A 182 -13.602 1.741 -28.553 1.00 0.00 C ATOM 237 CG ASP A 182 -14.769 2.704 -28.259 1.00 0.00 C ATOM 238 OD1 ASP A 182 -14.513 3.891 -27.939 1.00 0.00 O ATOM 239 OD2 ASP A 182 -15.934 2.240 -28.310 1.00 0.00 O ATOM 0 HA ASP A 182 -11.774 1.501 -29.646 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -14.003 0.849 -29.034 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -13.168 1.424 -27.605 1.00 0.00 H new ATOM 244 N PRO A 183 -11.999 2.904 -31.808 1.00 0.00 N ATOM 245 CA PRO A 183 -12.321 3.300 -33.177 1.00 0.00 C ATOM 246 C PRO A 183 -12.999 2.159 -33.954 1.00 0.00 C ATOM 247 O PRO A 183 -12.816 0.975 -33.654 1.00 0.00 O ATOM 248 CB PRO A 183 -10.976 3.679 -33.807 1.00 0.00 C ATOM 249 CG PRO A 183 -9.982 2.772 -33.083 1.00 0.00 C ATOM 250 CD PRO A 183 -10.563 2.678 -31.673 1.00 0.00 C ATOM 0 HA PRO A 183 -13.031 4.127 -33.199 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -10.972 3.503 -34.883 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -10.743 4.733 -33.655 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -9.911 1.793 -33.556 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -8.978 3.197 -33.078 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -10.362 1.701 -31.234 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -10.112 3.422 -31.016 1.00 0.00 H new ATOM 258 N ASP A 184 -13.750 2.513 -34.997 1.00 0.00 N ATOM 259 CA ASP A 184 -14.396 1.544 -35.893 1.00 0.00 C ATOM 260 C ASP A 184 -13.414 1.188 -37.025 1.00 0.00 C ATOM 261 O ASP A 184 -12.789 2.082 -37.609 1.00 0.00 O ATOM 262 CB ASP A 184 -15.703 2.122 -36.463 1.00 0.00 C ATOM 263 CG ASP A 184 -16.815 2.367 -35.427 1.00 0.00 C ATOM 264 OD1 ASP A 184 -16.614 2.105 -34.216 1.00 0.00 O ATOM 265 OD2 ASP A 184 -17.889 2.855 -35.857 1.00 0.00 O ATOM 0 H ASP A 184 -13.930 3.485 -35.248 1.00 0.00 H new ATOM 0 HA ASP A 184 -14.651 0.642 -35.337 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -15.478 3.065 -36.962 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -16.081 1.441 -37.225 1.00 0.00 H new ATOM 270 N LYS A 185 -13.262 -0.105 -37.341 1.00 0.00 N ATOM 271 CA LYS A 185 -12.329 -0.623 -38.354 1.00 0.00 C ATOM 272 C LYS A 185 -12.977 -1.723 -39.199 1.00 0.00 C ATOM 273 O LYS A 185 -13.991 -2.302 -38.807 1.00 0.00 O ATOM 274 CB LYS A 185 -11.066 -1.145 -37.637 1.00 0.00 C ATOM 275 CG LYS A 185 -10.166 -0.074 -36.997 1.00 0.00 C ATOM 276 CD LYS A 185 -9.512 0.859 -38.027 1.00 0.00 C ATOM 277 CE LYS A 185 -8.579 1.848 -37.325 1.00 0.00 C ATOM 278 NZ LYS A 185 -7.933 2.753 -38.299 1.00 0.00 N ATOM 0 H LYS A 185 -13.800 -0.842 -36.886 1.00 0.00 H new ATOM 0 HA LYS A 185 -12.057 0.180 -39.039 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -11.376 -1.844 -36.860 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -10.471 -1.710 -38.355 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -10.758 0.521 -36.301 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -9.387 -0.564 -36.414 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.951 0.273 -38.755 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -10.281 1.401 -38.578 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -9.144 2.433 -36.599 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.816 1.302 -36.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -7.306 3.413 -37.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -7.376 2.194 -38.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.662 3.290 -38.811 1.00 0.00 H new ATOM 292 N PHE A 186 -12.385 -2.015 -40.355 1.00 0.00 N ATOM 293 CA PHE A 186 -12.871 -3.012 -41.315 1.00 0.00 C ATOM 294 C PHE A 186 -11.713 -3.717 -42.043 1.00 0.00 C ATOM 295 O PHE A 186 -10.639 -3.138 -42.231 1.00 0.00 O ATOM 296 CB PHE A 186 -13.802 -2.293 -42.313 1.00 0.00 C ATOM 297 CG PHE A 186 -14.329 -3.150 -43.452 1.00 0.00 C ATOM 298 CD1 PHE A 186 -15.299 -4.138 -43.202 1.00 0.00 C ATOM 299 CD2 PHE A 186 -13.843 -2.973 -44.762 1.00 0.00 C ATOM 300 CE1 PHE A 186 -15.743 -4.979 -44.237 1.00 0.00 C ATOM 301 CE2 PHE A 186 -14.319 -3.785 -45.808 1.00 0.00 C ATOM 302 CZ PHE A 186 -15.258 -4.798 -45.544 1.00 0.00 C ATOM 0 H PHE A 186 -11.529 -1.553 -40.661 1.00 0.00 H new ATOM 0 HA PHE A 186 -13.417 -3.793 -40.786 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -14.652 -1.888 -41.763 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -13.264 -1.445 -42.738 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -15.705 -4.251 -42.208 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -13.103 -2.212 -44.964 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -16.456 -5.763 -44.028 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -13.962 -3.630 -46.816 1.00 0.00 H new ATOM 0 HZ PHE A 186 -15.606 -5.435 -46.343 1.00 0.00 H new ATOM 312 N CYS A 187 -11.954 -4.957 -42.473 1.00 0.00 N ATOM 313 CA CYS A 187 -11.037 -5.810 -43.222 1.00 0.00 C ATOM 314 C CYS A 187 -11.717 -6.255 -44.530 1.00 0.00 C ATOM 315 O CYS A 187 -12.638 -7.078 -44.535 1.00 0.00 O ATOM 316 CB CYS A 187 -10.613 -6.998 -42.344 1.00 0.00 C ATOM 317 SG CYS A 187 -9.334 -7.979 -43.190 1.00 0.00 S ATOM 0 H CYS A 187 -12.847 -5.417 -42.296 1.00 0.00 H new ATOM 0 HA CYS A 187 -10.132 -5.266 -43.490 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -10.232 -6.636 -41.389 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -11.477 -7.625 -42.125 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.595 -9.245 -43.051 1.00 0.00 H new ATOM 322 N SER A 188 -11.279 -5.675 -45.652 1.00 0.00 N ATOM 323 CA SER A 188 -11.809 -5.973 -46.992 1.00 0.00 C ATOM 324 C SER A 188 -11.456 -7.394 -47.464 1.00 0.00 C ATOM 325 O SER A 188 -12.213 -8.012 -48.217 1.00 0.00 O ATOM 326 CB SER A 188 -11.262 -4.937 -47.984 1.00 0.00 C ATOM 327 OG SER A 188 -11.861 -5.054 -49.265 1.00 0.00 O ATOM 0 H SER A 188 -10.537 -4.976 -45.658 1.00 0.00 H new ATOM 0 HA SER A 188 -12.897 -5.920 -46.943 1.00 0.00 H new ATOM 0 HB2 SER A 188 -11.437 -3.935 -47.593 1.00 0.00 H new ATOM 0 HB3 SER A 188 -10.183 -5.059 -48.077 1.00 0.00 H new ATOM 0 HG SER A 188 -11.486 -4.376 -49.865 1.00 0.00 H new ATOM 333 N LEU A 189 -10.323 -7.935 -47.000 1.00 0.00 N ATOM 334 CA LEU A 189 -9.833 -9.273 -47.354 1.00 0.00 C ATOM 335 C LEU A 189 -10.648 -10.412 -46.702 1.00 0.00 C ATOM 336 O LEU A 189 -10.698 -11.516 -47.254 1.00 0.00 O ATOM 337 CB LEU A 189 -8.339 -9.390 -46.985 1.00 0.00 C ATOM 338 CG LEU A 189 -7.431 -8.249 -47.492 1.00 0.00 C ATOM 339 CD1 LEU A 189 -5.987 -8.495 -47.059 1.00 0.00 C ATOM 340 CD2 LEU A 189 -7.440 -8.096 -49.016 1.00 0.00 C ATOM 0 H LEU A 189 -9.707 -7.443 -46.353 1.00 0.00 H new ATOM 0 HA LEU A 189 -9.960 -9.390 -48.430 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.255 -9.441 -45.899 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.960 -10.333 -47.378 1.00 0.00 H new ATOM 0 HG LEU A 189 -7.832 -7.335 -47.054 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -5.355 -7.684 -47.422 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -5.935 -8.536 -45.971 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -5.639 -9.440 -47.475 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -6.781 -7.277 -49.303 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -7.092 -9.020 -49.477 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -8.454 -7.882 -49.354 1.00 0.00 H new ATOM 352 N CYS A 190 -11.289 -10.138 -45.560 1.00 0.00 N ATOM 353 CA CYS A 190 -12.068 -11.090 -44.756 1.00 0.00 C ATOM 354 C CYS A 190 -13.562 -10.721 -44.611 1.00 0.00 C ATOM 355 O CYS A 190 -14.336 -11.504 -44.050 1.00 0.00 O ATOM 356 CB CYS A 190 -11.424 -11.160 -43.355 1.00 0.00 C ATOM 357 SG CYS A 190 -9.670 -11.650 -43.396 1.00 0.00 S ATOM 0 H CYS A 190 -11.279 -9.204 -45.151 1.00 0.00 H new ATOM 0 HA CYS A 190 -12.046 -12.049 -45.274 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.512 -10.186 -42.873 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.979 -11.870 -42.742 1.00 0.00 H new ATOM 0 HG CYS A 190 -9.041 -11.094 -42.403 1.00 0.00 H new ATOM 362 N HIS A 191 -13.969 -9.533 -45.082 1.00 0.00 N ATOM 363 CA HIS A 191 -15.317 -8.960 -44.937 1.00 0.00 C ATOM 364 C HIS A 191 -15.766 -8.975 -43.460 1.00 0.00 C ATOM 365 O HIS A 191 -16.804 -9.537 -43.100 1.00 0.00 O ATOM 366 CB HIS A 191 -16.290 -9.611 -45.938 1.00 0.00 C ATOM 367 CG HIS A 191 -17.554 -8.812 -46.136 1.00 0.00 C ATOM 368 ND1 HIS A 191 -17.699 -7.722 -46.975 1.00 0.00 N ATOM 369 CD2 HIS A 191 -18.757 -9.023 -45.519 1.00 0.00 C ATOM 370 CE1 HIS A 191 -18.966 -7.278 -46.870 1.00 0.00 C ATOM 371 NE2 HIS A 191 -19.625 -8.055 -45.988 1.00 0.00 N ATOM 0 H HIS A 191 -13.340 -8.917 -45.598 1.00 0.00 H new ATOM 0 HA HIS A 191 -15.308 -7.903 -45.205 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -15.788 -9.731 -46.898 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.549 -10.610 -45.587 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -18.985 -9.798 -44.802 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -19.385 -6.438 -47.404 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -20.601 -7.947 -45.713 1.00 0.00 H new ATOM 380 N ALA A 192 -14.937 -8.375 -42.601 1.00 0.00 N ATOM 381 CA ALA A 192 -15.099 -8.323 -41.143 1.00 0.00 C ATOM 382 C ALA A 192 -14.994 -6.881 -40.611 1.00 0.00 C ATOM 383 O ALA A 192 -14.237 -6.075 -41.151 1.00 0.00 O ATOM 384 CB ALA A 192 -14.033 -9.235 -40.518 1.00 0.00 C ATOM 0 H ALA A 192 -14.097 -7.890 -42.916 1.00 0.00 H new ATOM 0 HA ALA A 192 -16.094 -8.673 -40.868 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.129 -9.216 -39.432 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.171 -10.255 -40.877 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -13.041 -8.882 -40.800 1.00 0.00 H new ATOM 390 N THR A 193 -15.741 -6.561 -39.548 1.00 0.00 N ATOM 391 CA THR A 193 -15.815 -5.218 -38.928 1.00 0.00 C ATOM 392 C THR A 193 -15.491 -5.292 -37.432 1.00 0.00 C ATOM 393 O THR A 193 -15.811 -6.291 -36.780 1.00 0.00 O ATOM 394 CB THR A 193 -17.221 -4.611 -39.123 1.00 0.00 C ATOM 395 OG1 THR A 193 -17.651 -4.731 -40.466 1.00 0.00 O ATOM 396 CG2 THR A 193 -17.297 -3.118 -38.796 1.00 0.00 C ATOM 0 H THR A 193 -16.332 -7.245 -39.075 1.00 0.00 H new ATOM 0 HA THR A 193 -15.078 -4.581 -39.417 1.00 0.00 H new ATOM 0 HB THR A 193 -17.851 -5.174 -38.434 1.00 0.00 H new ATOM 0 HG1 THR A 193 -18.545 -4.340 -40.560 1.00 0.00 H new ATOM 0 HG21 THR A 193 -18.315 -2.762 -38.956 1.00 0.00 H new ATOM 0 HG22 THR A 193 -17.017 -2.959 -37.755 1.00 0.00 H new ATOM 0 HG23 THR A 193 -16.614 -2.568 -39.444 1.00 0.00 H new ATOM 404 N PHE A 194 -14.869 -4.246 -36.875 1.00 0.00 N ATOM 405 CA PHE A 194 -14.431 -4.184 -35.474 1.00 0.00 C ATOM 406 C PHE A 194 -14.776 -2.817 -34.868 1.00 0.00 C ATOM 407 O PHE A 194 -14.762 -1.808 -35.573 1.00 0.00 O ATOM 408 CB PHE A 194 -12.912 -4.462 -35.400 1.00 0.00 C ATOM 409 CG PHE A 194 -12.403 -5.443 -36.447 1.00 0.00 C ATOM 410 CD1 PHE A 194 -12.649 -6.822 -36.311 1.00 0.00 C ATOM 411 CD2 PHE A 194 -11.803 -4.959 -37.627 1.00 0.00 C ATOM 412 CE1 PHE A 194 -12.328 -7.701 -37.359 1.00 0.00 C ATOM 413 CE2 PHE A 194 -11.479 -5.837 -38.672 1.00 0.00 C ATOM 414 CZ PHE A 194 -11.750 -7.207 -38.542 1.00 0.00 C ATOM 0 H PHE A 194 -14.651 -3.398 -37.398 1.00 0.00 H new ATOM 0 HA PHE A 194 -14.953 -4.944 -34.893 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -12.376 -3.519 -35.511 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -12.673 -4.849 -34.410 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -13.085 -7.205 -35.400 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -11.591 -3.905 -37.727 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -12.525 -8.758 -37.256 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -11.022 -5.459 -39.575 1.00 0.00 H new ATOM 0 HZ PHE A 194 -11.515 -7.883 -39.351 1.00 0.00 H new ATOM 424 N ASN A 195 -15.093 -2.777 -33.570 1.00 0.00 N ATOM 425 CA ASN A 195 -15.509 -1.559 -32.849 1.00 0.00 C ATOM 426 C ASN A 195 -14.847 -1.447 -31.453 1.00 0.00 C ATOM 427 O ASN A 195 -15.398 -0.844 -30.532 1.00 0.00 O ATOM 428 CB ASN A 195 -17.052 -1.548 -32.765 1.00 0.00 C ATOM 429 CG ASN A 195 -17.748 -1.637 -34.117 1.00 0.00 C ATOM 430 OD1 ASN A 195 -17.746 -0.713 -34.918 1.00 0.00 O ATOM 431 ND2 ASN A 195 -18.381 -2.750 -34.419 1.00 0.00 N ATOM 0 H ASN A 195 -15.069 -3.605 -32.975 1.00 0.00 H new ATOM 0 HA ASN A 195 -15.169 -0.681 -33.398 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -17.378 -2.383 -32.145 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -17.372 -0.635 -32.263 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -18.863 -2.836 -35.314 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -18.389 -3.527 -33.759 1.00 0.00 H new ATOM 438 N ASP A 196 -13.675 -2.065 -31.281 1.00 0.00 N ATOM 439 CA ASP A 196 -12.891 -2.134 -30.039 1.00 0.00 C ATOM 440 C ASP A 196 -11.387 -2.265 -30.394 1.00 0.00 C ATOM 441 O ASP A 196 -11.065 -2.873 -31.423 1.00 0.00 O ATOM 442 CB ASP A 196 -13.442 -3.332 -29.231 1.00 0.00 C ATOM 443 CG ASP A 196 -12.598 -3.744 -28.023 1.00 0.00 C ATOM 444 OD1 ASP A 196 -11.552 -4.395 -28.248 1.00 0.00 O ATOM 445 OD2 ASP A 196 -12.990 -3.402 -26.883 1.00 0.00 O ATOM 0 H ASP A 196 -13.219 -2.560 -32.048 1.00 0.00 H new ATOM 0 HA ASP A 196 -12.980 -1.235 -29.429 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -14.446 -3.086 -28.886 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -13.535 -4.189 -29.899 1.00 0.00 H new ATOM 450 N PRO A 197 -10.456 -1.709 -29.589 1.00 0.00 N ATOM 451 CA PRO A 197 -9.024 -1.702 -29.913 1.00 0.00 C ATOM 452 C PRO A 197 -8.401 -3.095 -30.019 1.00 0.00 C ATOM 453 O PRO A 197 -7.683 -3.405 -30.972 1.00 0.00 O ATOM 454 CB PRO A 197 -8.340 -0.913 -28.782 1.00 0.00 C ATOM 455 CG PRO A 197 -9.343 -0.935 -27.630 1.00 0.00 C ATOM 456 CD PRO A 197 -10.689 -0.994 -28.339 1.00 0.00 C ATOM 0 HA PRO A 197 -8.887 -1.254 -30.897 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -7.395 -1.374 -28.493 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.115 0.108 -29.091 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -9.192 -1.798 -26.981 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -9.256 -0.047 -27.004 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -11.430 -1.509 -27.727 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -11.074 0.008 -28.529 1.00 0.00 H new ATOM 464 N VAL A 198 -8.680 -3.940 -29.027 1.00 0.00 N ATOM 465 CA VAL A 198 -8.152 -5.303 -28.936 1.00 0.00 C ATOM 466 C VAL A 198 -8.806 -6.190 -29.992 1.00 0.00 C ATOM 467 O VAL A 198 -8.104 -6.943 -30.656 1.00 0.00 O ATOM 468 CB VAL A 198 -8.318 -5.837 -27.502 1.00 0.00 C ATOM 469 CG1 VAL A 198 -7.794 -7.270 -27.350 1.00 0.00 C ATOM 470 CG2 VAL A 198 -7.537 -4.938 -26.526 1.00 0.00 C ATOM 0 H VAL A 198 -9.291 -3.693 -28.249 1.00 0.00 H new ATOM 0 HA VAL A 198 -7.083 -5.306 -29.148 1.00 0.00 H new ATOM 0 HB VAL A 198 -9.385 -5.833 -27.280 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -7.934 -7.601 -26.321 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -8.342 -7.931 -28.021 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -6.733 -7.298 -27.599 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -7.654 -5.316 -25.510 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -6.481 -4.941 -26.795 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -7.923 -3.920 -26.581 1.00 0.00 H new ATOM 480 N MET A 199 -10.116 -6.058 -30.223 1.00 0.00 N ATOM 481 CA MET A 199 -10.840 -6.788 -31.276 1.00 0.00 C ATOM 482 C MET A 199 -10.222 -6.528 -32.660 1.00 0.00 C ATOM 483 O MET A 199 -9.966 -7.472 -33.410 1.00 0.00 O ATOM 484 CB MET A 199 -12.312 -6.352 -31.243 1.00 0.00 C ATOM 485 CG MET A 199 -13.217 -7.129 -32.202 1.00 0.00 C ATOM 486 SD MET A 199 -14.883 -6.418 -32.320 1.00 0.00 S ATOM 487 CE MET A 199 -15.659 -7.617 -33.437 1.00 0.00 C ATOM 0 H MET A 199 -10.713 -5.435 -29.679 1.00 0.00 H new ATOM 0 HA MET A 199 -10.767 -7.860 -31.092 1.00 0.00 H new ATOM 0 HB2 MET A 199 -12.691 -6.469 -30.228 1.00 0.00 H new ATOM 0 HB3 MET A 199 -12.371 -5.291 -31.485 1.00 0.00 H new ATOM 0 HG2 MET A 199 -12.762 -7.145 -33.192 1.00 0.00 H new ATOM 0 HG3 MET A 199 -13.290 -8.164 -31.868 1.00 0.00 H new ATOM 0 HE1 MET A 199 -16.695 -7.329 -33.617 1.00 0.00 H new ATOM 0 HE2 MET A 199 -15.118 -7.636 -34.383 1.00 0.00 H new ATOM 0 HE3 MET A 199 -15.632 -8.608 -32.983 1.00 0.00 H new ATOM 497 N ALA A 200 -9.940 -5.258 -32.979 1.00 0.00 N ATOM 498 CA ALA A 200 -9.288 -4.866 -34.227 1.00 0.00 C ATOM 499 C ALA A 200 -7.888 -5.490 -34.346 1.00 0.00 C ATOM 500 O ALA A 200 -7.585 -6.172 -35.327 1.00 0.00 O ATOM 501 CB ALA A 200 -9.199 -3.334 -34.275 1.00 0.00 C ATOM 0 H ALA A 200 -10.161 -4.470 -32.370 1.00 0.00 H new ATOM 0 HA ALA A 200 -9.878 -5.231 -35.068 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -8.714 -3.027 -35.202 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -10.202 -2.910 -34.232 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -8.617 -2.977 -33.425 1.00 0.00 H new ATOM 507 N GLN A 201 -7.034 -5.276 -33.337 1.00 0.00 N ATOM 508 CA GLN A 201 -5.661 -5.781 -33.339 1.00 0.00 C ATOM 509 C GLN A 201 -5.579 -7.319 -33.401 1.00 0.00 C ATOM 510 O GLN A 201 -4.734 -7.857 -34.121 1.00 0.00 O ATOM 511 CB GLN A 201 -4.915 -5.220 -32.114 1.00 0.00 C ATOM 512 CG GLN A 201 -3.439 -5.649 -32.012 1.00 0.00 C ATOM 513 CD GLN A 201 -2.585 -5.200 -33.200 1.00 0.00 C ATOM 514 OE1 GLN A 201 -1.966 -4.144 -33.194 1.00 0.00 O ATOM 515 NE2 GLN A 201 -2.522 -5.973 -34.265 1.00 0.00 N ATOM 0 H GLN A 201 -7.278 -4.748 -32.499 1.00 0.00 H new ATOM 0 HA GLN A 201 -5.177 -5.433 -34.252 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -4.962 -4.131 -32.143 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -5.436 -5.538 -31.211 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -3.014 -5.241 -31.095 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -3.390 -6.735 -31.930 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -3.032 -6.856 -34.285 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -1.963 -5.688 -35.069 1.00 0.00 H new ATOM 524 N GLN A 202 -6.446 -8.028 -32.670 1.00 0.00 N ATOM 525 CA GLN A 202 -6.496 -9.493 -32.632 1.00 0.00 C ATOM 526 C GLN A 202 -6.848 -10.097 -33.996 1.00 0.00 C ATOM 527 O GLN A 202 -6.305 -11.144 -34.349 1.00 0.00 O ATOM 528 CB GLN A 202 -7.495 -9.968 -31.560 1.00 0.00 C ATOM 529 CG GLN A 202 -6.925 -9.853 -30.135 1.00 0.00 C ATOM 530 CD GLN A 202 -5.774 -10.826 -29.867 1.00 0.00 C ATOM 531 OE1 GLN A 202 -5.879 -12.032 -30.049 1.00 0.00 O ATOM 532 NE2 GLN A 202 -4.628 -10.348 -29.428 1.00 0.00 N ATOM 0 H GLN A 202 -7.148 -7.589 -32.075 1.00 0.00 H new ATOM 0 HA GLN A 202 -5.497 -9.844 -32.372 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -8.409 -9.378 -31.632 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -7.769 -11.005 -31.756 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -6.576 -8.833 -29.971 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -7.723 -10.037 -29.415 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -4.520 -9.346 -29.270 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -3.848 -10.980 -29.246 1.00 0.00 H new ATOM 541 N HIS A 203 -7.710 -9.443 -34.784 1.00 0.00 N ATOM 542 CA HIS A 203 -8.053 -9.930 -36.121 1.00 0.00 C ATOM 543 C HIS A 203 -6.825 -9.923 -37.048 1.00 0.00 C ATOM 544 O HIS A 203 -6.440 -10.969 -37.567 1.00 0.00 O ATOM 545 CB HIS A 203 -9.206 -9.112 -36.724 1.00 0.00 C ATOM 546 CG HIS A 203 -9.602 -9.637 -38.084 1.00 0.00 C ATOM 547 ND1 HIS A 203 -10.460 -10.687 -38.336 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.078 -9.250 -39.292 1.00 0.00 C ATOM 549 CE1 HIS A 203 -10.429 -10.943 -39.657 1.00 0.00 C ATOM 550 NE2 HIS A 203 -9.588 -10.100 -40.279 1.00 0.00 N ATOM 0 H HIS A 203 -8.180 -8.578 -34.518 1.00 0.00 H new ATOM 0 HA HIS A 203 -8.388 -10.963 -36.024 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -10.066 -9.145 -36.055 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -8.908 -8.067 -36.808 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -11.020 -11.183 -37.643 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.392 -8.432 -39.453 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -11.000 -11.717 -40.148 1.00 0.00 H new ATOM 558 N TYR A 204 -6.186 -8.760 -37.230 1.00 0.00 N ATOM 559 CA TYR A 204 -5.032 -8.581 -38.124 1.00 0.00 C ATOM 560 C TYR A 204 -3.788 -9.437 -37.799 1.00 0.00 C ATOM 561 O TYR A 204 -2.926 -9.611 -38.664 1.00 0.00 O ATOM 562 CB TYR A 204 -4.658 -7.090 -38.174 1.00 0.00 C ATOM 563 CG TYR A 204 -5.781 -6.150 -38.592 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.514 -6.397 -39.771 1.00 0.00 C ATOM 565 CD2 TYR A 204 -6.088 -5.019 -37.807 1.00 0.00 C ATOM 566 CE1 TYR A 204 -7.558 -5.533 -40.154 1.00 0.00 C ATOM 567 CE2 TYR A 204 -7.126 -4.148 -38.191 1.00 0.00 C ATOM 568 CZ TYR A 204 -7.864 -4.399 -39.368 1.00 0.00 C ATOM 569 OH TYR A 204 -8.846 -3.534 -39.742 1.00 0.00 O ATOM 0 H TYR A 204 -6.460 -7.902 -36.752 1.00 0.00 H new ATOM 0 HA TYR A 204 -5.359 -8.945 -39.098 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -4.302 -6.789 -37.189 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -3.825 -6.964 -38.866 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -6.273 -7.253 -40.384 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -5.525 -4.820 -36.907 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.126 -5.737 -41.050 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -7.358 -3.286 -37.583 1.00 0.00 H new ATOM 0 HH TYR A 204 -9.161 -3.765 -40.641 1.00 0.00 H new ATOM 579 N VAL A 205 -3.683 -9.982 -36.579 1.00 0.00 N ATOM 580 CA VAL A 205 -2.553 -10.824 -36.129 1.00 0.00 C ATOM 581 C VAL A 205 -2.928 -12.306 -35.938 1.00 0.00 C ATOM 582 O VAL A 205 -2.049 -13.151 -35.761 1.00 0.00 O ATOM 583 CB VAL A 205 -1.901 -10.195 -34.876 1.00 0.00 C ATOM 584 CG1 VAL A 205 -2.666 -10.494 -33.582 1.00 0.00 C ATOM 585 CG2 VAL A 205 -0.435 -10.604 -34.699 1.00 0.00 C ATOM 0 H VAL A 205 -4.393 -9.850 -35.859 1.00 0.00 H new ATOM 0 HA VAL A 205 -1.811 -10.842 -36.927 1.00 0.00 H new ATOM 0 HB VAL A 205 -1.945 -9.122 -35.061 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -2.156 -10.024 -32.741 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -3.679 -10.099 -33.659 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -2.708 -11.572 -33.425 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -0.031 -10.132 -33.803 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -0.369 -11.687 -34.599 1.00 0.00 H new ATOM 0 HG23 VAL A 205 0.140 -10.284 -35.568 1.00 0.00 H new ATOM 595 N GLY A 206 -4.220 -12.649 -35.997 1.00 0.00 N ATOM 596 CA GLY A 206 -4.716 -14.019 -35.834 1.00 0.00 C ATOM 597 C GLY A 206 -4.547 -14.885 -37.088 1.00 0.00 C ATOM 598 O GLY A 206 -4.571 -14.389 -38.218 1.00 0.00 O ATOM 0 H GLY A 206 -4.963 -11.970 -36.162 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -4.191 -14.490 -35.003 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -5.772 -13.985 -35.565 1.00 0.00 H new ATOM 602 N LYS A 207 -4.400 -16.204 -36.895 1.00 0.00 N ATOM 603 CA LYS A 207 -4.215 -17.194 -37.976 1.00 0.00 C ATOM 604 C LYS A 207 -5.305 -17.121 -39.051 1.00 0.00 C ATOM 605 O LYS A 207 -4.991 -17.214 -40.237 1.00 0.00 O ATOM 606 CB LYS A 207 -4.116 -18.599 -37.348 1.00 0.00 C ATOM 607 CG LYS A 207 -3.865 -19.775 -38.313 1.00 0.00 C ATOM 608 CD LYS A 207 -2.496 -19.778 -39.017 1.00 0.00 C ATOM 609 CE LYS A 207 -2.489 -18.984 -40.329 1.00 0.00 C ATOM 610 NZ LYS A 207 -1.175 -19.071 -41.000 1.00 0.00 N ATOM 0 H LYS A 207 -4.406 -16.625 -35.966 1.00 0.00 H new ATOM 0 HA LYS A 207 -3.288 -16.962 -38.501 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -3.312 -18.586 -36.612 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -5.041 -18.795 -36.807 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -3.969 -20.707 -37.757 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -4.645 -19.769 -39.074 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -1.748 -19.361 -38.343 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -2.202 -20.808 -39.221 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -3.265 -19.366 -40.992 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -2.728 -17.940 -40.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -1.200 -18.525 -41.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -0.440 -18.684 -40.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -0.959 -20.066 -41.214 1.00 0.00 H new ATOM 624 N LYS A 208 -6.569 -16.915 -38.658 1.00 0.00 N ATOM 625 CA LYS A 208 -7.716 -16.809 -39.581 1.00 0.00 C ATOM 626 C LYS A 208 -7.544 -15.707 -40.632 1.00 0.00 C ATOM 627 O LYS A 208 -7.826 -15.960 -41.800 1.00 0.00 O ATOM 628 CB LYS A 208 -9.032 -16.641 -38.801 1.00 0.00 C ATOM 629 CG LYS A 208 -9.400 -17.924 -38.038 1.00 0.00 C ATOM 630 CD LYS A 208 -10.783 -17.811 -37.384 1.00 0.00 C ATOM 631 CE LYS A 208 -11.138 -19.124 -36.679 1.00 0.00 C ATOM 632 NZ LYS A 208 -12.487 -19.061 -36.076 1.00 0.00 N ATOM 0 H LYS A 208 -6.831 -16.815 -37.677 1.00 0.00 H new ATOM 0 HA LYS A 208 -7.758 -17.747 -40.134 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -8.937 -15.813 -38.099 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -9.835 -16.383 -39.491 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -9.388 -18.772 -38.723 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.649 -18.122 -37.273 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -10.789 -16.990 -36.667 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -11.534 -17.580 -38.140 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -11.094 -19.946 -37.393 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -10.400 -19.335 -35.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -12.700 -19.964 -35.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -12.520 -18.291 -35.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -13.192 -18.884 -36.820 1.00 0.00 H new ATOM 646 N HIS A 209 -7.030 -14.529 -40.260 1.00 0.00 N ATOM 647 CA HIS A 209 -6.766 -13.438 -41.215 1.00 0.00 C ATOM 648 C HIS A 209 -5.705 -13.842 -42.241 1.00 0.00 C ATOM 649 O HIS A 209 -5.918 -13.709 -43.444 1.00 0.00 O ATOM 650 CB HIS A 209 -6.339 -12.165 -40.471 1.00 0.00 C ATOM 651 CG HIS A 209 -5.913 -11.042 -41.394 1.00 0.00 C ATOM 652 ND1 HIS A 209 -6.772 -10.182 -42.087 1.00 0.00 N ATOM 653 CD2 HIS A 209 -4.622 -10.738 -41.730 1.00 0.00 C ATOM 654 CE1 HIS A 209 -5.982 -9.391 -42.830 1.00 0.00 C ATOM 655 NE2 HIS A 209 -4.687 -9.701 -42.636 1.00 0.00 N ATOM 0 H HIS A 209 -6.786 -14.302 -39.296 1.00 0.00 H new ATOM 0 HA HIS A 209 -7.691 -13.234 -41.754 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -7.167 -11.821 -39.851 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -5.515 -12.405 -39.799 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -3.728 -11.216 -41.358 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.336 -8.614 -43.491 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -3.890 -9.247 -43.083 1.00 0.00 H new