USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 -130:sc= 0.72 USER MOD Set 1.2: A 190 CYS SG : rot -90:sc= 0.723 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.408 K(o=1,f=-0.028) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=1,f=0.52) 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= 0.77 K(o=0.77,f=-0.0028) 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= -0.0986 X(o=-0.099,f=-0.099) USER MOD Single : A 204 TYR OH : rot -12:sc= 0.0337 USER MOD Single : A 207 LYS NZ :NH3+ -126:sc= -0.0152 (180deg=-1.05) USER MOD Single : A 208 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0957) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -9.494 1.617 -25.716 1.00 0.00 N ATOM 233 CA ASP A 182 -10.313 1.030 -26.785 1.00 0.00 C ATOM 234 C ASP A 182 -10.292 1.842 -28.102 1.00 0.00 C ATOM 235 O ASP A 182 -11.284 2.489 -28.455 1.00 0.00 O ATOM 236 CB ASP A 182 -11.731 0.793 -26.218 1.00 0.00 C ATOM 237 CG ASP A 182 -12.535 2.065 -25.892 1.00 0.00 C ATOM 238 OD1 ASP A 182 -11.992 2.962 -25.201 1.00 0.00 O ATOM 239 OD2 ASP A 182 -13.718 2.133 -26.306 1.00 0.00 O ATOM 0 HA ASP A 182 -9.884 0.075 -27.087 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -12.297 0.201 -26.937 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -11.645 0.196 -25.310 1.00 0.00 H new ATOM 244 N PRO A 183 -9.167 1.837 -28.844 1.00 0.00 N ATOM 245 CA PRO A 183 -9.044 2.559 -30.109 1.00 0.00 C ATOM 246 C PRO A 183 -9.788 1.846 -31.253 1.00 0.00 C ATOM 247 O PRO A 183 -10.017 0.634 -31.217 1.00 0.00 O ATOM 248 CB PRO A 183 -7.537 2.603 -30.383 1.00 0.00 C ATOM 249 CG PRO A 183 -7.032 1.296 -29.773 1.00 0.00 C ATOM 250 CD PRO A 183 -7.932 1.116 -28.550 1.00 0.00 C ATOM 0 HA PRO A 183 -9.489 3.552 -30.049 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -7.323 2.658 -31.450 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -7.069 3.471 -29.919 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -7.126 0.463 -30.469 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -5.980 1.361 -29.494 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -8.132 0.060 -28.366 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -7.454 1.511 -27.654 1.00 0.00 H new ATOM 258 N ASP A 184 -10.118 2.590 -32.311 1.00 0.00 N ATOM 259 CA ASP A 184 -10.710 2.029 -33.532 1.00 0.00 C ATOM 260 C ASP A 184 -9.621 1.290 -34.337 1.00 0.00 C ATOM 261 O ASP A 184 -8.512 1.810 -34.505 1.00 0.00 O ATOM 262 CB ASP A 184 -11.338 3.157 -34.364 1.00 0.00 C ATOM 263 CG ASP A 184 -11.985 2.626 -35.650 1.00 0.00 C ATOM 264 OD1 ASP A 184 -13.154 2.180 -35.581 1.00 0.00 O ATOM 265 OD2 ASP A 184 -11.307 2.662 -36.705 1.00 0.00 O ATOM 0 H ASP A 184 -9.983 3.600 -32.347 1.00 0.00 H new ATOM 0 HA ASP A 184 -11.493 1.316 -33.273 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -12.089 3.674 -33.767 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -10.573 3.890 -34.618 1.00 0.00 H new ATOM 270 N LYS A 185 -9.926 0.090 -34.844 1.00 0.00 N ATOM 271 CA LYS A 185 -9.012 -0.759 -35.621 1.00 0.00 C ATOM 272 C LYS A 185 -9.733 -1.367 -36.826 1.00 0.00 C ATOM 273 O LYS A 185 -10.962 -1.445 -36.852 1.00 0.00 O ATOM 274 CB LYS A 185 -8.443 -1.858 -34.702 1.00 0.00 C ATOM 275 CG LYS A 185 -7.474 -1.380 -33.606 1.00 0.00 C ATOM 276 CD LYS A 185 -6.159 -0.820 -34.167 1.00 0.00 C ATOM 277 CE LYS A 185 -5.223 -0.432 -33.020 1.00 0.00 C ATOM 278 NZ LYS A 185 -3.940 0.093 -33.534 1.00 0.00 N ATOM 0 H LYS A 185 -10.846 -0.332 -34.721 1.00 0.00 H new ATOM 0 HA LYS A 185 -8.190 -0.154 -36.004 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -9.276 -2.373 -34.224 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -7.928 -2.592 -35.321 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -7.963 -0.612 -33.007 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.252 -2.212 -32.938 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -5.679 -1.564 -34.803 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -6.362 0.050 -34.792 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -5.703 0.320 -32.394 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.037 -1.301 -32.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -3.325 0.348 -32.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -3.473 -0.635 -34.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.118 0.936 -34.117 1.00 0.00 H new ATOM 292 N PHE A 186 -8.964 -1.809 -37.817 1.00 0.00 N ATOM 293 CA PHE A 186 -9.466 -2.393 -39.065 1.00 0.00 C ATOM 294 C PHE A 186 -8.514 -3.466 -39.618 1.00 0.00 C ATOM 295 O PHE A 186 -7.299 -3.406 -39.397 1.00 0.00 O ATOM 296 CB PHE A 186 -9.658 -1.248 -40.081 1.00 0.00 C ATOM 297 CG PHE A 186 -10.096 -1.670 -41.475 1.00 0.00 C ATOM 298 CD1 PHE A 186 -11.391 -2.177 -41.685 1.00 0.00 C ATOM 299 CD2 PHE A 186 -9.210 -1.564 -42.566 1.00 0.00 C ATOM 300 CE1 PHE A 186 -11.790 -2.613 -42.961 1.00 0.00 C ATOM 301 CE2 PHE A 186 -9.620 -1.966 -43.851 1.00 0.00 C ATOM 302 CZ PHE A 186 -10.905 -2.502 -44.047 1.00 0.00 C ATOM 0 H PHE A 186 -7.945 -1.771 -37.777 1.00 0.00 H new ATOM 0 HA PHE A 186 -10.415 -2.895 -38.875 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -10.398 -0.553 -39.682 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -8.719 -0.700 -40.165 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -12.085 -2.232 -40.859 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -8.214 -1.173 -42.416 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -12.775 -3.032 -43.106 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -8.946 -1.863 -44.688 1.00 0.00 H new ATOM 0 HZ PHE A 186 -11.211 -2.828 -45.030 1.00 0.00 H new ATOM 312 N CYS A 187 -9.073 -4.425 -40.357 1.00 0.00 N ATOM 313 CA CYS A 187 -8.376 -5.519 -41.024 1.00 0.00 C ATOM 314 C CYS A 187 -8.718 -5.494 -42.527 1.00 0.00 C ATOM 315 O CYS A 187 -9.828 -5.840 -42.947 1.00 0.00 O ATOM 316 CB CYS A 187 -8.752 -6.844 -40.347 1.00 0.00 C ATOM 317 SG CYS A 187 -7.675 -8.165 -40.973 1.00 0.00 S ATOM 0 H CYS A 187 -10.080 -4.459 -40.513 1.00 0.00 H new ATOM 0 HA CYS A 187 -7.295 -5.408 -40.936 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -8.647 -6.756 -39.266 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -9.796 -7.085 -40.548 1.00 0.00 H new ATOM 0 HG CYS A 187 -8.401 -9.176 -41.347 1.00 0.00 H new ATOM 322 N SER A 188 -7.766 -5.029 -43.344 1.00 0.00 N ATOM 323 CA SER A 188 -7.934 -4.885 -44.799 1.00 0.00 C ATOM 324 C SER A 188 -7.990 -6.220 -45.558 1.00 0.00 C ATOM 325 O SER A 188 -8.515 -6.270 -46.673 1.00 0.00 O ATOM 326 CB SER A 188 -6.807 -4.005 -45.358 1.00 0.00 C ATOM 327 OG SER A 188 -7.140 -3.481 -46.634 1.00 0.00 O ATOM 0 H SER A 188 -6.846 -4.738 -43.012 1.00 0.00 H new ATOM 0 HA SER A 188 -8.905 -4.415 -44.955 1.00 0.00 H new ATOM 0 HB2 SER A 188 -6.608 -3.185 -44.668 1.00 0.00 H new ATOM 0 HB3 SER A 188 -5.890 -4.590 -45.432 1.00 0.00 H new ATOM 0 HG SER A 188 -6.403 -2.924 -46.962 1.00 0.00 H new ATOM 333 N LEU A 189 -7.475 -7.308 -44.973 1.00 0.00 N ATOM 334 CA LEU A 189 -7.475 -8.644 -45.584 1.00 0.00 C ATOM 335 C LEU A 189 -8.805 -9.396 -45.352 1.00 0.00 C ATOM 336 O LEU A 189 -9.125 -10.314 -46.114 1.00 0.00 O ATOM 337 CB LEU A 189 -6.286 -9.476 -45.062 1.00 0.00 C ATOM 338 CG LEU A 189 -4.889 -8.969 -45.485 1.00 0.00 C ATOM 339 CD1 LEU A 189 -4.333 -7.859 -44.587 1.00 0.00 C ATOM 340 CD2 LEU A 189 -3.887 -10.126 -45.447 1.00 0.00 C ATOM 0 H LEU A 189 -7.041 -7.286 -44.050 1.00 0.00 H new ATOM 0 HA LEU A 189 -7.368 -8.505 -46.660 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -6.331 -9.500 -43.973 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -6.402 -10.503 -45.409 1.00 0.00 H new ATOM 0 HG LEU A 189 -5.017 -8.562 -46.488 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -3.350 -7.557 -44.948 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -5.007 -7.002 -44.608 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -4.246 -8.227 -43.565 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -2.903 -9.765 -45.746 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -3.834 -10.528 -44.435 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -4.210 -10.909 -46.133 1.00 0.00 H new ATOM 352 N CYS A 190 -9.572 -8.996 -44.330 1.00 0.00 N ATOM 353 CA CYS A 190 -10.836 -9.612 -43.907 1.00 0.00 C ATOM 354 C CYS A 190 -12.059 -8.674 -44.016 1.00 0.00 C ATOM 355 O CYS A 190 -13.197 -9.126 -43.846 1.00 0.00 O ATOM 356 CB CYS A 190 -10.669 -10.069 -42.443 1.00 0.00 C ATOM 357 SG CYS A 190 -9.264 -11.203 -42.204 1.00 0.00 S ATOM 0 H CYS A 190 -9.317 -8.198 -43.749 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.039 -10.445 -44.580 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -10.533 -9.193 -41.809 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.585 -10.561 -42.116 1.00 0.00 H new ATOM 0 HG CYS A 190 -9.665 -12.430 -42.359 1.00 0.00 H new ATOM 362 N HIS A 191 -11.835 -7.377 -44.274 1.00 0.00 N ATOM 363 CA HIS A 191 -12.847 -6.309 -44.318 1.00 0.00 C ATOM 364 C HIS A 191 -13.685 -6.283 -43.023 1.00 0.00 C ATOM 365 O HIS A 191 -14.914 -6.395 -43.039 1.00 0.00 O ATOM 366 CB HIS A 191 -13.649 -6.374 -45.630 1.00 0.00 C ATOM 367 CG HIS A 191 -14.389 -5.094 -45.930 1.00 0.00 C ATOM 368 ND1 HIS A 191 -13.847 -3.963 -46.512 1.00 0.00 N ATOM 369 CD2 HIS A 191 -15.705 -4.833 -45.663 1.00 0.00 C ATOM 370 CE1 HIS A 191 -14.815 -3.031 -46.599 1.00 0.00 C ATOM 371 NE2 HIS A 191 -15.953 -3.540 -46.087 1.00 0.00 N ATOM 0 H HIS A 191 -10.897 -7.026 -44.467 1.00 0.00 H new ATOM 0 HA HIS A 191 -12.358 -5.335 -44.340 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -12.971 -6.597 -46.454 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -14.363 -7.196 -45.573 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -16.415 -5.508 -45.208 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -14.699 -2.039 -47.011 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -16.847 -3.053 -46.023 1.00 0.00 H new ATOM 380 N ALA A 192 -12.988 -6.166 -41.889 1.00 0.00 N ATOM 381 CA ALA A 192 -13.546 -6.180 -40.533 1.00 0.00 C ATOM 382 C ALA A 192 -13.054 -4.976 -39.708 1.00 0.00 C ATOM 383 O ALA A 192 -11.907 -4.553 -39.850 1.00 0.00 O ATOM 384 CB ALA A 192 -13.155 -7.515 -39.879 1.00 0.00 C ATOM 0 H ALA A 192 -11.974 -6.054 -41.891 1.00 0.00 H new ATOM 0 HA ALA A 192 -14.632 -6.092 -40.574 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -13.557 -7.556 -38.867 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -13.562 -8.340 -40.464 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -12.069 -7.598 -39.842 1.00 0.00 H new ATOM 390 N THR A 193 -13.918 -4.433 -38.843 1.00 0.00 N ATOM 391 CA THR A 193 -13.663 -3.241 -38.002 1.00 0.00 C ATOM 392 C THR A 193 -13.880 -3.567 -36.521 1.00 0.00 C ATOM 393 O THR A 193 -14.754 -4.373 -36.187 1.00 0.00 O ATOM 394 CB THR A 193 -14.605 -2.088 -38.414 1.00 0.00 C ATOM 395 OG1 THR A 193 -14.582 -1.876 -39.813 1.00 0.00 O ATOM 396 CG2 THR A 193 -14.267 -0.744 -37.765 1.00 0.00 C ATOM 0 H THR A 193 -14.851 -4.820 -38.698 1.00 0.00 H new ATOM 0 HA THR A 193 -12.627 -2.937 -38.150 1.00 0.00 H new ATOM 0 HB THR A 193 -15.586 -2.414 -38.069 1.00 0.00 H new ATOM 0 HG1 THR A 193 -15.189 -1.142 -40.043 1.00 0.00 H new ATOM 0 HG21 THR A 193 -14.974 0.012 -38.105 1.00 0.00 H new ATOM 0 HG22 THR A 193 -14.330 -0.838 -36.681 1.00 0.00 H new ATOM 0 HG23 THR A 193 -13.256 -0.448 -38.046 1.00 0.00 H new ATOM 404 N PHE A 194 -13.105 -2.944 -35.625 1.00 0.00 N ATOM 405 CA PHE A 194 -13.148 -3.187 -34.175 1.00 0.00 C ATOM 406 C PHE A 194 -13.008 -1.873 -33.391 1.00 0.00 C ATOM 407 O PHE A 194 -12.440 -0.903 -33.896 1.00 0.00 O ATOM 408 CB PHE A 194 -12.023 -4.173 -33.781 1.00 0.00 C ATOM 409 CG PHE A 194 -11.659 -5.195 -34.849 1.00 0.00 C ATOM 410 CD1 PHE A 194 -12.454 -6.340 -35.042 1.00 0.00 C ATOM 411 CD2 PHE A 194 -10.586 -4.938 -35.726 1.00 0.00 C ATOM 412 CE1 PHE A 194 -12.184 -7.212 -36.111 1.00 0.00 C ATOM 413 CE2 PHE A 194 -10.322 -5.803 -36.800 1.00 0.00 C ATOM 414 CZ PHE A 194 -11.122 -6.939 -36.992 1.00 0.00 C ATOM 0 H PHE A 194 -12.415 -2.242 -35.892 1.00 0.00 H new ATOM 0 HA PHE A 194 -14.114 -3.624 -33.923 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -11.131 -3.600 -33.529 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -12.326 -4.705 -32.879 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -13.272 -6.549 -34.368 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -9.963 -4.070 -35.571 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -12.793 -8.092 -36.256 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -9.506 -5.594 -37.476 1.00 0.00 H new ATOM 0 HZ PHE A 194 -10.922 -7.605 -37.818 1.00 0.00 H new ATOM 424 N ASN A 195 -13.505 -1.839 -32.151 1.00 0.00 N ATOM 425 CA ASN A 195 -13.440 -0.661 -31.271 1.00 0.00 C ATOM 426 C ASN A 195 -13.245 -1.064 -29.790 1.00 0.00 C ATOM 427 O ASN A 195 -13.752 -0.416 -28.877 1.00 0.00 O ATOM 428 CB ASN A 195 -14.680 0.225 -31.531 1.00 0.00 C ATOM 429 CG ASN A 195 -14.423 1.703 -31.259 1.00 0.00 C ATOM 430 OD1 ASN A 195 -14.422 2.533 -32.158 1.00 0.00 O ATOM 431 ND2 ASN A 195 -14.186 2.089 -30.028 1.00 0.00 N ATOM 0 H ASN A 195 -13.971 -2.638 -31.721 1.00 0.00 H new ATOM 0 HA ASN A 195 -12.559 -0.064 -31.505 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -14.997 0.102 -32.566 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -15.502 -0.117 -30.903 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -14.003 3.072 -29.828 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -14.184 1.406 -29.271 1.00 0.00 H new ATOM 438 N ASP A 196 -12.516 -2.157 -29.545 1.00 0.00 N ATOM 439 CA ASP A 196 -12.173 -2.696 -28.221 1.00 0.00 C ATOM 440 C ASP A 196 -10.807 -3.408 -28.301 1.00 0.00 C ATOM 441 O ASP A 196 -10.487 -3.978 -29.352 1.00 0.00 O ATOM 442 CB ASP A 196 -13.261 -3.670 -27.737 1.00 0.00 C ATOM 443 CG ASP A 196 -14.518 -2.948 -27.240 1.00 0.00 C ATOM 444 OD1 ASP A 196 -14.445 -2.344 -26.143 1.00 0.00 O ATOM 445 OD2 ASP A 196 -15.558 -3.027 -27.938 1.00 0.00 O ATOM 0 H ASP A 196 -12.128 -2.720 -30.302 1.00 0.00 H new ATOM 0 HA ASP A 196 -12.111 -1.877 -27.504 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -13.530 -4.342 -28.552 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -12.859 -4.288 -26.934 1.00 0.00 H new ATOM 450 N PRO A 197 -9.992 -3.399 -27.225 1.00 0.00 N ATOM 451 CA PRO A 197 -8.650 -3.983 -27.250 1.00 0.00 C ATOM 452 C PRO A 197 -8.660 -5.491 -27.489 1.00 0.00 C ATOM 453 O PRO A 197 -7.970 -6.002 -28.372 1.00 0.00 O ATOM 454 CB PRO A 197 -8.025 -3.659 -25.881 1.00 0.00 C ATOM 455 CG PRO A 197 -9.207 -3.320 -24.972 1.00 0.00 C ATOM 456 CD PRO A 197 -10.274 -2.796 -25.927 1.00 0.00 C ATOM 0 HA PRO A 197 -8.078 -3.565 -28.079 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -7.461 -4.508 -25.494 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -7.331 -2.822 -25.953 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -9.556 -4.198 -24.428 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -8.936 -2.571 -24.228 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -11.272 -3.066 -25.581 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -10.241 -1.708 -25.988 1.00 0.00 H new ATOM 464 N VAL A 198 -9.458 -6.209 -26.698 1.00 0.00 N ATOM 465 CA VAL A 198 -9.562 -7.670 -26.758 1.00 0.00 C ATOM 466 C VAL A 198 -10.215 -8.118 -28.066 1.00 0.00 C ATOM 467 O VAL A 198 -9.748 -9.080 -28.665 1.00 0.00 O ATOM 468 CB VAL A 198 -10.283 -8.200 -25.504 1.00 0.00 C ATOM 469 CG1 VAL A 198 -10.433 -9.726 -25.513 1.00 0.00 C ATOM 470 CG2 VAL A 198 -9.483 -7.810 -24.248 1.00 0.00 C ATOM 0 H VAL A 198 -10.058 -5.789 -25.988 1.00 0.00 H new ATOM 0 HA VAL A 198 -8.563 -8.106 -26.757 1.00 0.00 H new ATOM 0 HB VAL A 198 -11.278 -7.755 -25.500 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -10.948 -10.046 -24.607 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -11.011 -10.030 -26.386 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -9.447 -10.188 -25.553 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -9.993 -8.185 -23.361 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -8.485 -8.244 -24.303 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -9.404 -6.724 -24.189 1.00 0.00 H new ATOM 480 N MET A 199 -11.232 -7.403 -28.565 1.00 0.00 N ATOM 481 CA MET A 199 -11.871 -7.718 -29.853 1.00 0.00 C ATOM 482 C MET A 199 -10.865 -7.627 -31.012 1.00 0.00 C ATOM 483 O MET A 199 -10.771 -8.549 -31.825 1.00 0.00 O ATOM 484 CB MET A 199 -13.060 -6.771 -30.082 1.00 0.00 C ATOM 485 CG MET A 199 -13.879 -7.130 -31.327 1.00 0.00 C ATOM 486 SD MET A 199 -14.677 -8.759 -31.282 1.00 0.00 S ATOM 487 CE MET A 199 -15.422 -8.771 -32.935 1.00 0.00 C ATOM 0 H MET A 199 -11.634 -6.594 -28.092 1.00 0.00 H new ATOM 0 HA MET A 199 -12.235 -8.745 -29.821 1.00 0.00 H new ATOM 0 HB2 MET A 199 -13.710 -6.794 -29.207 1.00 0.00 H new ATOM 0 HB3 MET A 199 -12.691 -5.750 -30.178 1.00 0.00 H new ATOM 0 HG2 MET A 199 -14.648 -6.370 -31.468 1.00 0.00 H new ATOM 0 HG3 MET A 199 -13.225 -7.087 -32.198 1.00 0.00 H new ATOM 0 HE1 MET A 199 -15.959 -9.707 -33.085 1.00 0.00 H new ATOM 0 HE2 MET A 199 -16.116 -7.936 -33.027 1.00 0.00 H new ATOM 0 HE3 MET A 199 -14.639 -8.677 -33.688 1.00 0.00 H new ATOM 497 N ALA A 200 -10.076 -6.545 -31.056 1.00 0.00 N ATOM 498 CA ALA A 200 -9.025 -6.359 -32.055 1.00 0.00 C ATOM 499 C ALA A 200 -7.987 -7.490 -31.981 1.00 0.00 C ATOM 500 O ALA A 200 -7.714 -8.162 -32.978 1.00 0.00 O ATOM 501 CB ALA A 200 -8.349 -5.002 -31.814 1.00 0.00 C ATOM 0 H ALA A 200 -10.153 -5.772 -30.394 1.00 0.00 H new ATOM 0 HA ALA A 200 -9.469 -6.382 -33.050 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -7.562 -4.851 -32.553 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -9.088 -4.206 -31.903 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -7.915 -4.984 -30.814 1.00 0.00 H new ATOM 507 N GLN A 201 -7.426 -7.719 -30.788 1.00 0.00 N ATOM 508 CA GLN A 201 -6.405 -8.743 -30.567 1.00 0.00 C ATOM 509 C GLN A 201 -6.894 -10.162 -30.906 1.00 0.00 C ATOM 510 O GLN A 201 -6.164 -10.918 -31.549 1.00 0.00 O ATOM 511 CB GLN A 201 -5.902 -8.677 -29.116 1.00 0.00 C ATOM 512 CG GLN A 201 -5.019 -7.441 -28.867 1.00 0.00 C ATOM 513 CD GLN A 201 -4.564 -7.301 -27.413 1.00 0.00 C ATOM 514 OE1 GLN A 201 -5.183 -7.776 -26.468 1.00 0.00 O ATOM 515 NE2 GLN A 201 -3.448 -6.644 -27.169 1.00 0.00 N ATOM 0 H GLN A 201 -7.670 -7.196 -29.947 1.00 0.00 H new ATOM 0 HA GLN A 201 -5.583 -8.529 -31.250 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -6.755 -8.656 -28.437 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -5.335 -9.579 -28.888 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -4.141 -7.495 -29.511 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -5.570 -6.546 -29.155 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -2.915 -6.240 -27.939 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -3.117 -6.540 -26.210 1.00 0.00 H new ATOM 524 N GLN A 202 -8.122 -10.524 -30.513 1.00 0.00 N ATOM 525 CA GLN A 202 -8.721 -11.836 -30.789 1.00 0.00 C ATOM 526 C GLN A 202 -8.907 -12.083 -32.291 1.00 0.00 C ATOM 527 O GLN A 202 -8.673 -13.204 -32.748 1.00 0.00 O ATOM 528 CB GLN A 202 -10.065 -11.980 -30.052 1.00 0.00 C ATOM 529 CG GLN A 202 -9.889 -12.266 -28.549 1.00 0.00 C ATOM 530 CD GLN A 202 -9.309 -13.653 -28.269 1.00 0.00 C ATOM 531 OE1 GLN A 202 -9.833 -14.679 -28.686 1.00 0.00 O ATOM 532 NE2 GLN A 202 -8.206 -13.749 -27.555 1.00 0.00 N ATOM 0 H GLN A 202 -8.737 -9.904 -29.986 1.00 0.00 H new ATOM 0 HA GLN A 202 -8.028 -12.591 -30.419 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -10.644 -11.065 -30.179 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -10.640 -12.787 -30.507 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -9.234 -11.510 -28.115 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -10.855 -12.175 -28.052 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -7.754 -12.907 -27.199 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -7.804 -14.666 -27.359 1.00 0.00 H new ATOM 541 N HIS A 203 -9.279 -11.060 -33.072 1.00 0.00 N ATOM 542 CA HIS A 203 -9.422 -11.208 -34.524 1.00 0.00 C ATOM 543 C HIS A 203 -8.089 -11.627 -35.166 1.00 0.00 C ATOM 544 O HIS A 203 -8.026 -12.655 -35.838 1.00 0.00 O ATOM 545 CB HIS A 203 -9.964 -9.919 -35.164 1.00 0.00 C ATOM 546 CG HIS A 203 -10.168 -10.071 -36.656 1.00 0.00 C ATOM 547 ND1 HIS A 203 -11.301 -10.544 -37.283 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.227 -9.867 -37.634 1.00 0.00 C ATOM 549 CE1 HIS A 203 -11.038 -10.649 -38.599 1.00 0.00 C ATOM 550 NE2 HIS A 203 -9.776 -10.265 -38.859 1.00 0.00 N ATOM 0 H HIS A 203 -9.486 -10.124 -32.723 1.00 0.00 H new ATOM 0 HA HIS A 203 -10.148 -11.999 -34.710 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -10.910 -9.651 -34.694 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -9.270 -9.100 -34.974 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.234 -9.468 -37.485 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -11.742 -10.993 -39.342 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -9.311 -10.264 -39.767 1.00 0.00 H new ATOM 558 N TYR A 204 -7.014 -10.867 -34.924 1.00 0.00 N ATOM 559 CA TYR A 204 -5.677 -11.107 -35.488 1.00 0.00 C ATOM 560 C TYR A 204 -5.019 -12.464 -35.145 1.00 0.00 C ATOM 561 O TYR A 204 -4.009 -12.819 -35.760 1.00 0.00 O ATOM 562 CB TYR A 204 -4.753 -9.936 -35.108 1.00 0.00 C ATOM 563 CG TYR A 204 -5.241 -8.550 -35.515 1.00 0.00 C ATOM 564 CD1 TYR A 204 -5.741 -8.320 -36.814 1.00 0.00 C ATOM 565 CD2 TYR A 204 -5.182 -7.481 -34.597 1.00 0.00 C ATOM 566 CE1 TYR A 204 -6.204 -7.043 -37.185 1.00 0.00 C ATOM 567 CE2 TYR A 204 -5.637 -6.199 -34.967 1.00 0.00 C ATOM 568 CZ TYR A 204 -6.152 -5.975 -36.262 1.00 0.00 C ATOM 569 OH TYR A 204 -6.573 -4.729 -36.615 1.00 0.00 O ATOM 0 H TYR A 204 -7.049 -10.048 -34.316 1.00 0.00 H new ATOM 0 HA TYR A 204 -5.825 -11.166 -36.566 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -4.608 -9.947 -34.028 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -3.777 -10.105 -35.562 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -5.769 -9.129 -37.529 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -4.786 -7.645 -33.606 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -6.599 -6.880 -38.177 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -5.591 -5.386 -34.258 1.00 0.00 H new ATOM 0 HH TYR A 204 -6.697 -4.689 -37.586 1.00 0.00 H new ATOM 579 N VAL A 205 -5.572 -13.243 -34.203 1.00 0.00 N ATOM 580 CA VAL A 205 -5.052 -14.570 -33.800 1.00 0.00 C ATOM 581 C VAL A 205 -6.046 -15.722 -34.017 1.00 0.00 C ATOM 582 O VAL A 205 -5.702 -16.881 -33.773 1.00 0.00 O ATOM 583 CB VAL A 205 -4.511 -14.571 -32.353 1.00 0.00 C ATOM 584 CG1 VAL A 205 -3.439 -13.492 -32.146 1.00 0.00 C ATOM 585 CG2 VAL A 205 -5.610 -14.395 -31.298 1.00 0.00 C ATOM 0 H VAL A 205 -6.408 -12.969 -33.687 1.00 0.00 H new ATOM 0 HA VAL A 205 -4.217 -14.758 -34.475 1.00 0.00 H new ATOM 0 HB VAL A 205 -4.067 -15.557 -32.216 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -3.084 -13.525 -31.116 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -2.605 -13.673 -32.824 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -3.866 -12.510 -32.351 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -5.164 -14.404 -30.303 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -6.119 -13.445 -31.458 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -6.328 -15.210 -31.381 1.00 0.00 H new ATOM 595 N GLY A 206 -7.265 -15.438 -34.488 1.00 0.00 N ATOM 596 CA GLY A 206 -8.297 -16.449 -34.741 1.00 0.00 C ATOM 597 C GLY A 206 -8.129 -17.160 -36.088 1.00 0.00 C ATOM 598 O GLY A 206 -7.625 -16.582 -37.056 1.00 0.00 O ATOM 0 H GLY A 206 -7.566 -14.488 -34.707 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -8.275 -17.190 -33.941 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -9.277 -15.974 -34.708 1.00 0.00 H new ATOM 602 N LYS A 207 -8.579 -18.420 -36.175 1.00 0.00 N ATOM 603 CA LYS A 207 -8.501 -19.248 -37.398 1.00 0.00 C ATOM 604 C LYS A 207 -9.136 -18.564 -38.616 1.00 0.00 C ATOM 605 O LYS A 207 -8.584 -18.629 -39.713 1.00 0.00 O ATOM 606 CB LYS A 207 -9.125 -20.628 -37.110 1.00 0.00 C ATOM 607 CG LYS A 207 -8.897 -21.636 -38.252 1.00 0.00 C ATOM 608 CD LYS A 207 -9.588 -22.996 -38.048 1.00 0.00 C ATOM 609 CE LYS A 207 -9.047 -23.827 -36.874 1.00 0.00 C ATOM 610 NZ LYS A 207 -9.665 -23.451 -35.582 1.00 0.00 N ATOM 0 H LYS A 207 -9.014 -18.904 -35.390 1.00 0.00 H new ATOM 0 HA LYS A 207 -7.452 -19.381 -37.663 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -8.702 -21.028 -36.189 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -10.196 -20.510 -36.944 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -9.254 -21.197 -39.184 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -7.826 -21.800 -38.367 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -10.654 -22.826 -37.893 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -9.488 -23.579 -38.963 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -9.230 -24.884 -37.067 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -7.967 -23.697 -36.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -8.919 -23.223 -34.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -10.276 -22.620 -35.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -10.234 -24.245 -35.225 1.00 0.00 H new ATOM 624 N LYS A 208 -10.263 -17.869 -38.417 1.00 0.00 N ATOM 625 CA LYS A 208 -10.994 -17.122 -39.457 1.00 0.00 C ATOM 626 C LYS A 208 -10.114 -16.076 -40.159 1.00 0.00 C ATOM 627 O LYS A 208 -10.104 -16.024 -41.387 1.00 0.00 O ATOM 628 CB LYS A 208 -12.250 -16.499 -38.819 1.00 0.00 C ATOM 629 CG LYS A 208 -13.207 -15.805 -39.802 1.00 0.00 C ATOM 630 CD LYS A 208 -13.774 -16.756 -40.871 1.00 0.00 C ATOM 631 CE LYS A 208 -14.876 -16.094 -41.709 1.00 0.00 C ATOM 632 NZ LYS A 208 -16.107 -15.863 -40.922 1.00 0.00 N ATOM 0 H LYS A 208 -10.708 -17.807 -37.501 1.00 0.00 H new ATOM 0 HA LYS A 208 -11.295 -17.811 -40.246 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -12.798 -17.282 -38.295 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -11.935 -15.773 -38.069 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -14.032 -15.363 -39.244 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -12.681 -14.987 -40.295 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -12.968 -17.084 -41.528 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -14.174 -17.647 -40.387 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -14.512 -15.144 -42.101 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -15.107 -16.725 -42.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -16.881 -15.591 -41.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -16.365 -16.735 -40.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -15.941 -15.101 -40.234 1.00 0.00 H new ATOM 646 N HIS A 209 -9.334 -15.302 -39.397 1.00 0.00 N ATOM 647 CA HIS A 209 -8.390 -14.306 -39.932 1.00 0.00 C ATOM 648 C HIS A 209 -7.301 -14.969 -40.778 1.00 0.00 C ATOM 649 O HIS A 209 -7.074 -14.574 -41.920 1.00 0.00 O ATOM 650 CB HIS A 209 -7.773 -13.509 -38.774 1.00 0.00 C ATOM 651 CG HIS A 209 -6.629 -12.597 -39.165 1.00 0.00 C ATOM 652 ND1 HIS A 209 -6.748 -11.348 -39.781 1.00 0.00 N ATOM 653 CD2 HIS A 209 -5.302 -12.856 -38.957 1.00 0.00 C ATOM 654 CE1 HIS A 209 -5.496 -10.890 -39.938 1.00 0.00 C ATOM 655 NE2 HIS A 209 -4.607 -11.773 -39.450 1.00 0.00 N ATOM 0 H HIS A 209 -9.338 -15.348 -38.378 1.00 0.00 H new ATOM 0 HA HIS A 209 -8.936 -13.624 -40.584 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -8.555 -12.908 -38.309 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -7.418 -14.210 -38.019 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -4.881 -13.737 -38.496 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -5.239 -9.945 -40.393 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -3.593 -11.661 -39.446 1.00 0.00 H new