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 -131:sc= 0.58 USER MOD Set 1.2: A 190 CYS SG : rot -100:sc= 0.733 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.12 K(o=1.2,f=-0.16) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 X(o=1.2,f=0.69) 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= -0.125 X(o=-0.12,f=-0.12) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= 0.583 K(o=0.58,f=-0.011) USER MOD Single : A 202 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.16) USER MOD Single : A 204 TYR OH : rot 73:sc= 0.0382 USER MOD Single : A 207 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00794) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -14.382 3.708 -28.378 1.00 0.00 N ATOM 233 CA ASP A 182 -14.964 2.548 -29.072 1.00 0.00 C ATOM 234 C ASP A 182 -15.537 2.894 -30.470 1.00 0.00 C ATOM 235 O ASP A 182 -16.755 2.866 -30.675 1.00 0.00 O ATOM 236 CB ASP A 182 -15.989 1.881 -28.126 1.00 0.00 C ATOM 237 CG ASP A 182 -17.247 2.717 -27.814 1.00 0.00 C ATOM 238 OD1 ASP A 182 -17.115 3.938 -27.550 1.00 0.00 O ATOM 239 OD2 ASP A 182 -18.353 2.124 -27.792 1.00 0.00 O ATOM 0 HA ASP A 182 -14.175 1.830 -29.297 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -16.303 0.935 -28.568 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -15.490 1.644 -27.187 1.00 0.00 H new ATOM 244 N PRO A 183 -14.677 3.241 -31.450 1.00 0.00 N ATOM 245 CA PRO A 183 -15.099 3.588 -32.807 1.00 0.00 C ATOM 246 C PRO A 183 -15.483 2.348 -33.634 1.00 0.00 C ATOM 247 O PRO A 183 -15.073 1.221 -33.341 1.00 0.00 O ATOM 248 CB PRO A 183 -13.882 4.291 -33.420 1.00 0.00 C ATOM 249 CG PRO A 183 -12.705 3.577 -32.757 1.00 0.00 C ATOM 250 CD PRO A 183 -13.224 3.312 -31.345 1.00 0.00 C ATOM 0 HA PRO A 183 -15.991 4.214 -32.797 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -13.859 4.186 -34.505 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -13.881 5.359 -33.203 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -12.449 2.652 -33.274 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -11.808 4.197 -32.749 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -12.817 2.382 -30.949 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -12.922 4.107 -30.664 1.00 0.00 H new ATOM 258 N ASP A 184 -16.230 2.563 -34.719 1.00 0.00 N ATOM 259 CA ASP A 184 -16.577 1.511 -35.683 1.00 0.00 C ATOM 260 C ASP A 184 -15.401 1.268 -36.651 1.00 0.00 C ATOM 261 O ASP A 184 -14.799 2.226 -37.149 1.00 0.00 O ATOM 262 CB ASP A 184 -17.865 1.879 -36.439 1.00 0.00 C ATOM 263 CG ASP A 184 -17.721 3.102 -37.355 1.00 0.00 C ATOM 264 OD1 ASP A 184 -17.651 4.233 -36.816 1.00 0.00 O ATOM 265 OD2 ASP A 184 -17.705 2.910 -38.595 1.00 0.00 O ATOM 0 H ASP A 184 -16.615 3.477 -34.957 1.00 0.00 H new ATOM 0 HA ASP A 184 -16.765 0.582 -35.145 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -18.180 1.024 -37.038 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -18.657 2.071 -35.715 1.00 0.00 H new ATOM 270 N LYS A 185 -15.069 -0.001 -36.925 1.00 0.00 N ATOM 271 CA LYS A 185 -13.962 -0.412 -37.805 1.00 0.00 C ATOM 272 C LYS A 185 -14.356 -1.607 -38.679 1.00 0.00 C ATOM 273 O LYS A 185 -15.329 -2.304 -38.386 1.00 0.00 O ATOM 274 CB LYS A 185 -12.733 -0.741 -36.939 1.00 0.00 C ATOM 275 CG LYS A 185 -12.073 0.503 -36.323 1.00 0.00 C ATOM 276 CD LYS A 185 -10.796 0.127 -35.561 1.00 0.00 C ATOM 277 CE LYS A 185 -10.111 1.384 -35.016 1.00 0.00 C ATOM 278 NZ LYS A 185 -8.878 1.041 -34.276 1.00 0.00 N ATOM 0 H LYS A 185 -15.576 -0.793 -36.531 1.00 0.00 H new ATOM 0 HA LYS A 185 -13.721 0.408 -38.482 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -13.032 -1.419 -36.139 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -11.999 -1.269 -37.548 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -11.834 1.219 -37.109 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -12.773 0.993 -35.647 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -11.040 -0.547 -34.740 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -10.115 -0.409 -36.222 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -9.869 2.056 -35.839 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -10.796 1.919 -34.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -8.435 1.911 -33.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -9.114 0.419 -33.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.216 0.552 -34.912 1.00 0.00 H new ATOM 292 N PHE A 186 -13.594 -1.849 -39.745 1.00 0.00 N ATOM 293 CA PHE A 186 -13.831 -2.927 -40.712 1.00 0.00 C ATOM 294 C PHE A 186 -12.520 -3.474 -41.303 1.00 0.00 C ATOM 295 O PHE A 186 -11.601 -2.708 -41.612 1.00 0.00 O ATOM 296 CB PHE A 186 -14.743 -2.376 -41.825 1.00 0.00 C ATOM 297 CG PHE A 186 -15.006 -3.319 -42.987 1.00 0.00 C ATOM 298 CD1 PHE A 186 -15.828 -4.448 -42.811 1.00 0.00 C ATOM 299 CD2 PHE A 186 -14.444 -3.064 -44.254 1.00 0.00 C ATOM 300 CE1 PHE A 186 -16.066 -5.331 -43.879 1.00 0.00 C ATOM 301 CE2 PHE A 186 -14.705 -3.930 -45.331 1.00 0.00 C ATOM 302 CZ PHE A 186 -15.507 -5.070 -45.142 1.00 0.00 C ATOM 0 H PHE A 186 -12.772 -1.287 -39.968 1.00 0.00 H new ATOM 0 HA PHE A 186 -14.310 -3.764 -40.204 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -15.700 -2.099 -41.382 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -14.296 -1.462 -42.216 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -16.279 -4.637 -41.848 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -13.811 -2.201 -44.398 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -16.677 -6.209 -43.729 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -14.289 -3.719 -46.305 1.00 0.00 H new ATOM 0 HZ PHE A 186 -15.693 -5.743 -45.966 1.00 0.00 H new ATOM 312 N CYS A 187 -12.466 -4.795 -41.494 1.00 0.00 N ATOM 313 CA CYS A 187 -11.358 -5.542 -42.085 1.00 0.00 C ATOM 314 C CYS A 187 -11.786 -6.026 -43.484 1.00 0.00 C ATOM 315 O CYS A 187 -12.559 -6.979 -43.634 1.00 0.00 O ATOM 316 CB CYS A 187 -10.969 -6.691 -41.140 1.00 0.00 C ATOM 317 SG CYS A 187 -9.436 -7.495 -41.700 1.00 0.00 S ATOM 0 H CYS A 187 -13.239 -5.404 -41.224 1.00 0.00 H new ATOM 0 HA CYS A 187 -10.472 -4.920 -42.211 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -10.835 -6.307 -40.129 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -11.775 -7.423 -41.099 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.608 -8.783 -41.732 1.00 0.00 H new ATOM 322 N SER A 188 -11.326 -5.322 -44.524 1.00 0.00 N ATOM 323 CA SER A 188 -11.686 -5.606 -45.923 1.00 0.00 C ATOM 324 C SER A 188 -11.139 -6.939 -46.457 1.00 0.00 C ATOM 325 O SER A 188 -11.686 -7.485 -47.418 1.00 0.00 O ATOM 326 CB SER A 188 -11.230 -4.443 -46.816 1.00 0.00 C ATOM 327 OG SER A 188 -11.898 -4.453 -48.068 1.00 0.00 O ATOM 0 H SER A 188 -10.688 -4.533 -44.421 1.00 0.00 H new ATOM 0 HA SER A 188 -12.771 -5.706 -45.949 1.00 0.00 H new ATOM 0 HB2 SER A 188 -11.421 -3.497 -46.309 1.00 0.00 H new ATOM 0 HB3 SER A 188 -10.154 -4.507 -46.977 1.00 0.00 H new ATOM 0 HG SER A 188 -11.586 -3.699 -48.611 1.00 0.00 H new ATOM 333 N LEU A 189 -10.082 -7.487 -45.844 1.00 0.00 N ATOM 334 CA LEU A 189 -9.477 -8.763 -46.248 1.00 0.00 C ATOM 335 C LEU A 189 -10.222 -9.982 -45.657 1.00 0.00 C ATOM 336 O LEU A 189 -10.151 -11.073 -46.231 1.00 0.00 O ATOM 337 CB LEU A 189 -7.985 -8.796 -45.854 1.00 0.00 C ATOM 338 CG LEU A 189 -7.050 -7.937 -46.733 1.00 0.00 C ATOM 339 CD1 LEU A 189 -7.150 -6.432 -46.465 1.00 0.00 C ATOM 340 CD2 LEU A 189 -5.598 -8.352 -46.489 1.00 0.00 C ATOM 0 H LEU A 189 -9.618 -7.053 -45.046 1.00 0.00 H new ATOM 0 HA LEU A 189 -9.564 -8.833 -47.332 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -7.892 -8.463 -44.820 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -7.640 -9.829 -45.888 1.00 0.00 H new ATOM 0 HG LEU A 189 -7.367 -8.113 -47.761 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -6.463 -5.899 -47.122 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -8.169 -6.095 -46.656 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -6.890 -6.229 -45.426 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -4.937 -7.746 -47.109 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.348 -8.202 -45.439 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -5.472 -9.404 -46.745 1.00 0.00 H new ATOM 352 N CYS A 190 -10.940 -9.791 -44.544 1.00 0.00 N ATOM 353 CA CYS A 190 -11.673 -10.823 -43.799 1.00 0.00 C ATOM 354 C CYS A 190 -13.207 -10.635 -43.811 1.00 0.00 C ATOM 355 O CYS A 190 -13.937 -11.515 -43.342 1.00 0.00 O ATOM 356 CB CYS A 190 -11.166 -10.796 -42.343 1.00 0.00 C ATOM 357 SG CYS A 190 -9.374 -11.101 -42.206 1.00 0.00 S ATOM 0 H CYS A 190 -11.030 -8.869 -44.118 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.486 -11.780 -44.287 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.399 -9.827 -41.901 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.702 -11.548 -41.764 1.00 0.00 H new ATOM 0 HG CYS A 190 -9.169 -12.339 -41.865 1.00 0.00 H new ATOM 362 N HIS A 191 -13.701 -9.497 -44.320 1.00 0.00 N ATOM 363 CA HIS A 191 -15.118 -9.100 -44.335 1.00 0.00 C ATOM 364 C HIS A 191 -15.736 -9.168 -42.922 1.00 0.00 C ATOM 365 O HIS A 191 -16.751 -9.831 -42.687 1.00 0.00 O ATOM 366 CB HIS A 191 -15.877 -9.871 -45.432 1.00 0.00 C ATOM 367 CG HIS A 191 -17.204 -9.247 -45.790 1.00 0.00 C ATOM 368 ND1 HIS A 191 -17.392 -8.187 -46.657 1.00 0.00 N ATOM 369 CD2 HIS A 191 -18.433 -9.622 -45.320 1.00 0.00 C ATOM 370 CE1 HIS A 191 -18.711 -7.920 -46.712 1.00 0.00 C ATOM 371 NE2 HIS A 191 -19.361 -8.782 -45.905 1.00 0.00 N ATOM 0 H HIS A 191 -13.098 -8.797 -44.752 1.00 0.00 H new ATOM 0 HA HIS A 191 -15.208 -8.049 -44.611 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -15.255 -9.924 -46.326 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.043 -10.895 -45.098 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -18.639 -10.422 -44.624 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -19.172 -7.144 -47.305 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -20.369 -8.810 -45.752 1.00 0.00 H new ATOM 380 N ALA A 192 -15.088 -8.490 -41.971 1.00 0.00 N ATOM 381 CA ALA A 192 -15.451 -8.446 -40.550 1.00 0.00 C ATOM 382 C ALA A 192 -15.553 -6.997 -40.039 1.00 0.00 C ATOM 383 O ALA A 192 -14.771 -6.139 -40.446 1.00 0.00 O ATOM 384 CB ALA A 192 -14.401 -9.248 -39.765 1.00 0.00 C ATOM 0 H ALA A 192 -14.260 -7.932 -42.178 1.00 0.00 H new ATOM 0 HA ALA A 192 -16.436 -8.890 -40.407 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.649 -9.231 -38.704 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.392 -10.279 -40.119 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -13.417 -8.804 -39.915 1.00 0.00 H new ATOM 390 N THR A 193 -16.509 -6.728 -39.144 1.00 0.00 N ATOM 391 CA THR A 193 -16.805 -5.393 -38.577 1.00 0.00 C ATOM 392 C THR A 193 -16.635 -5.400 -37.055 1.00 0.00 C ATOM 393 O THR A 193 -16.927 -6.408 -36.406 1.00 0.00 O ATOM 394 CB THR A 193 -18.250 -4.979 -38.929 1.00 0.00 C ATOM 395 OG1 THR A 193 -18.500 -5.116 -40.315 1.00 0.00 O ATOM 396 CG2 THR A 193 -18.595 -3.533 -38.566 1.00 0.00 C ATOM 0 H THR A 193 -17.124 -7.454 -38.777 1.00 0.00 H new ATOM 0 HA THR A 193 -16.104 -4.677 -39.006 1.00 0.00 H new ATOM 0 HB THR A 193 -18.868 -5.651 -38.333 1.00 0.00 H new ATOM 0 HG1 THR A 193 -19.423 -4.848 -40.509 1.00 0.00 H new ATOM 0 HG21 THR A 193 -19.627 -3.324 -38.846 1.00 0.00 H new ATOM 0 HG22 THR A 193 -18.474 -3.389 -37.492 1.00 0.00 H new ATOM 0 HG23 THR A 193 -17.930 -2.855 -39.100 1.00 0.00 H new ATOM 404 N PHE A 194 -16.186 -4.281 -36.473 1.00 0.00 N ATOM 405 CA PHE A 194 -15.930 -4.134 -35.033 1.00 0.00 C ATOM 406 C PHE A 194 -16.508 -2.816 -34.498 1.00 0.00 C ATOM 407 O PHE A 194 -16.651 -1.847 -35.247 1.00 0.00 O ATOM 408 CB PHE A 194 -14.412 -4.217 -34.759 1.00 0.00 C ATOM 409 CG PHE A 194 -13.652 -5.158 -35.680 1.00 0.00 C ATOM 410 CD1 PHE A 194 -13.840 -6.550 -35.588 1.00 0.00 C ATOM 411 CD2 PHE A 194 -12.844 -4.634 -36.707 1.00 0.00 C ATOM 412 CE1 PHE A 194 -13.258 -7.404 -36.540 1.00 0.00 C ATOM 413 CE2 PHE A 194 -12.252 -5.487 -37.651 1.00 0.00 C ATOM 414 CZ PHE A 194 -12.470 -6.872 -37.576 1.00 0.00 C ATOM 0 H PHE A 194 -15.986 -3.432 -37.002 1.00 0.00 H new ATOM 0 HA PHE A 194 -16.429 -4.949 -34.508 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -13.985 -3.218 -34.849 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -14.259 -4.537 -33.728 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -14.432 -6.962 -34.785 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -12.679 -3.569 -36.769 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -13.416 -8.470 -36.476 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -11.630 -5.079 -38.434 1.00 0.00 H new ATOM 0 HZ PHE A 194 -12.033 -7.528 -38.314 1.00 0.00 H new ATOM 424 N ASN A 195 -16.840 -2.778 -33.204 1.00 0.00 N ATOM 425 CA ASN A 195 -17.437 -1.611 -32.535 1.00 0.00 C ATOM 426 C ASN A 195 -16.880 -1.377 -31.109 1.00 0.00 C ATOM 427 O ASN A 195 -17.476 -0.661 -30.308 1.00 0.00 O ATOM 428 CB ASN A 195 -18.970 -1.797 -32.581 1.00 0.00 C ATOM 429 CG ASN A 195 -19.757 -0.546 -32.214 1.00 0.00 C ATOM 430 OD1 ASN A 195 -20.498 -0.504 -31.240 1.00 0.00 O ATOM 431 ND2 ASN A 195 -19.660 0.501 -33.004 1.00 0.00 N ATOM 0 H ASN A 195 -16.700 -3.571 -32.578 1.00 0.00 H new ATOM 0 HA ASN A 195 -17.164 -0.695 -33.059 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -19.257 -2.113 -33.584 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -19.249 -2.602 -31.901 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -20.200 1.343 -32.804 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -19.044 0.471 -33.817 1.00 0.00 H new ATOM 438 N ASP A 196 -15.727 -1.970 -30.783 1.00 0.00 N ATOM 439 CA ASP A 196 -15.027 -1.847 -29.495 1.00 0.00 C ATOM 440 C ASP A 196 -13.501 -1.919 -29.710 1.00 0.00 C ATOM 441 O ASP A 196 -13.055 -2.557 -30.672 1.00 0.00 O ATOM 442 CB ASP A 196 -15.502 -2.951 -28.533 1.00 0.00 C ATOM 443 CG ASP A 196 -16.867 -2.638 -27.912 1.00 0.00 C ATOM 444 OD1 ASP A 196 -16.910 -1.743 -27.034 1.00 0.00 O ATOM 445 OD2 ASP A 196 -17.857 -3.310 -28.288 1.00 0.00 O ATOM 0 H ASP A 196 -15.232 -2.576 -31.437 1.00 0.00 H new ATOM 0 HA ASP A 196 -15.261 -0.880 -29.050 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -15.559 -3.898 -29.071 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -14.766 -3.079 -27.739 1.00 0.00 H new ATOM 450 N PRO A 197 -12.682 -1.291 -28.839 1.00 0.00 N ATOM 451 CA PRO A 197 -11.228 -1.254 -29.013 1.00 0.00 C ATOM 452 C PRO A 197 -10.586 -2.641 -28.955 1.00 0.00 C ATOM 453 O PRO A 197 -9.763 -3.007 -29.796 1.00 0.00 O ATOM 454 CB PRO A 197 -10.689 -0.370 -27.877 1.00 0.00 C ATOM 455 CG PRO A 197 -11.811 -0.312 -26.841 1.00 0.00 C ATOM 456 CD PRO A 197 -13.080 -0.538 -27.655 1.00 0.00 C ATOM 0 HA PRO A 197 -10.983 -0.861 -30.000 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -9.780 -0.792 -27.448 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -10.438 0.627 -28.240 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.687 -1.078 -26.075 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -11.832 0.650 -26.329 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -13.820 -1.089 -27.075 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -13.536 0.412 -27.934 1.00 0.00 H new ATOM 464 N VAL A 198 -10.976 -3.424 -27.947 1.00 0.00 N ATOM 465 CA VAL A 198 -10.459 -4.776 -27.712 1.00 0.00 C ATOM 466 C VAL A 198 -10.988 -5.745 -28.770 1.00 0.00 C ATOM 467 O VAL A 198 -10.231 -6.585 -29.243 1.00 0.00 O ATOM 468 CB VAL A 198 -10.768 -5.213 -26.268 1.00 0.00 C ATOM 469 CG1 VAL A 198 -10.261 -6.627 -25.959 1.00 0.00 C ATOM 470 CG2 VAL A 198 -10.089 -4.243 -25.283 1.00 0.00 C ATOM 0 H VAL A 198 -11.671 -3.133 -27.259 1.00 0.00 H new ATOM 0 HA VAL A 198 -9.374 -4.781 -27.815 1.00 0.00 H new ATOM 0 HB VAL A 198 -11.853 -5.204 -26.160 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -10.505 -6.884 -24.928 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -10.736 -7.339 -26.633 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -9.180 -6.664 -26.096 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -10.307 -4.551 -24.260 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -9.011 -4.256 -25.444 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -10.468 -3.234 -25.446 1.00 0.00 H new ATOM 480 N MET A 199 -12.240 -5.595 -29.220 1.00 0.00 N ATOM 481 CA MET A 199 -12.817 -6.407 -30.305 1.00 0.00 C ATOM 482 C MET A 199 -12.005 -6.246 -31.601 1.00 0.00 C ATOM 483 O MET A 199 -11.643 -7.239 -32.235 1.00 0.00 O ATOM 484 CB MET A 199 -14.280 -5.986 -30.513 1.00 0.00 C ATOM 485 CG MET A 199 -15.027 -6.827 -31.552 1.00 0.00 C ATOM 486 SD MET A 199 -16.688 -6.186 -31.903 1.00 0.00 S ATOM 487 CE MET A 199 -17.269 -7.463 -33.053 1.00 0.00 C ATOM 0 H MET A 199 -12.887 -4.904 -28.841 1.00 0.00 H new ATOM 0 HA MET A 199 -12.780 -7.461 -30.031 1.00 0.00 H new ATOM 0 HB2 MET A 199 -14.806 -6.053 -29.560 1.00 0.00 H new ATOM 0 HB3 MET A 199 -14.307 -4.940 -30.819 1.00 0.00 H new ATOM 0 HG2 MET A 199 -14.449 -6.854 -32.476 1.00 0.00 H new ATOM 0 HG3 MET A 199 -15.106 -7.854 -31.195 1.00 0.00 H new ATOM 0 HE1 MET A 199 -18.284 -7.228 -33.375 1.00 0.00 H new ATOM 0 HE2 MET A 199 -16.611 -7.497 -33.922 1.00 0.00 H new ATOM 0 HE3 MET A 199 -17.261 -8.432 -32.554 1.00 0.00 H new ATOM 497 N ALA A 200 -11.674 -5.000 -31.962 1.00 0.00 N ATOM 498 CA ALA A 200 -10.836 -4.691 -33.118 1.00 0.00 C ATOM 499 C ALA A 200 -9.437 -5.313 -32.972 1.00 0.00 C ATOM 500 O ALA A 200 -8.975 -6.043 -33.852 1.00 0.00 O ATOM 501 CB ALA A 200 -10.736 -3.165 -33.250 1.00 0.00 C ATOM 0 H ALA A 200 -11.985 -4.173 -31.452 1.00 0.00 H new ATOM 0 HA ALA A 200 -11.286 -5.115 -34.016 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -10.113 -2.914 -34.109 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -11.732 -2.746 -33.389 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -10.291 -2.750 -32.346 1.00 0.00 H new ATOM 507 N GLN A 201 -8.766 -5.047 -31.844 1.00 0.00 N ATOM 508 CA GLN A 201 -7.419 -5.552 -31.582 1.00 0.00 C ATOM 509 C GLN A 201 -7.342 -7.091 -31.575 1.00 0.00 C ATOM 510 O GLN A 201 -6.393 -7.655 -32.126 1.00 0.00 O ATOM 511 CB GLN A 201 -6.897 -4.949 -30.264 1.00 0.00 C ATOM 512 CG GLN A 201 -5.468 -5.381 -29.885 1.00 0.00 C ATOM 513 CD GLN A 201 -4.412 -4.976 -30.915 1.00 0.00 C ATOM 514 OE1 GLN A 201 -3.790 -3.925 -30.831 1.00 0.00 O ATOM 515 NE2 GLN A 201 -4.172 -5.784 -31.928 1.00 0.00 N ATOM 0 H GLN A 201 -9.145 -4.475 -31.089 1.00 0.00 H new ATOM 0 HA GLN A 201 -6.776 -5.236 -32.404 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -6.926 -3.862 -30.340 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -7.574 -5.230 -29.457 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -5.209 -4.944 -28.921 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -5.446 -6.464 -29.761 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -4.682 -6.663 -32.011 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -3.476 -5.530 -32.629 1.00 0.00 H new ATOM 524 N GLN A 202 -8.328 -7.773 -30.980 1.00 0.00 N ATOM 525 CA GLN A 202 -8.401 -9.237 -30.916 1.00 0.00 C ATOM 526 C GLN A 202 -8.500 -9.865 -32.312 1.00 0.00 C ATOM 527 O GLN A 202 -7.895 -10.912 -32.548 1.00 0.00 O ATOM 528 CB GLN A 202 -9.585 -9.677 -30.035 1.00 0.00 C ATOM 529 CG GLN A 202 -9.278 -9.551 -28.532 1.00 0.00 C ATOM 530 CD GLN A 202 -8.226 -10.549 -28.041 1.00 0.00 C ATOM 531 OE1 GLN A 202 -8.279 -11.743 -28.305 1.00 0.00 O ATOM 532 NE2 GLN A 202 -7.224 -10.104 -27.311 1.00 0.00 N ATOM 0 H GLN A 202 -9.113 -7.313 -30.520 1.00 0.00 H new ATOM 0 HA GLN A 202 -7.475 -9.595 -30.465 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -10.459 -9.071 -30.276 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -9.841 -10.711 -30.265 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -8.933 -8.538 -28.323 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -10.199 -9.697 -27.967 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -7.162 -9.112 -27.080 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -6.510 -10.751 -26.976 1.00 0.00 H new ATOM 541 N HIS A 203 -9.202 -9.223 -33.253 1.00 0.00 N ATOM 542 CA HIS A 203 -9.272 -9.710 -34.632 1.00 0.00 C ATOM 543 C HIS A 203 -7.891 -9.625 -35.303 1.00 0.00 C ATOM 544 O HIS A 203 -7.366 -10.641 -35.757 1.00 0.00 O ATOM 545 CB HIS A 203 -10.330 -8.934 -35.432 1.00 0.00 C ATOM 546 CG HIS A 203 -10.482 -9.454 -36.844 1.00 0.00 C ATOM 547 ND1 HIS A 203 -11.357 -10.431 -37.269 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.741 -9.082 -37.937 1.00 0.00 C ATOM 549 CE1 HIS A 203 -11.134 -10.649 -38.579 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.146 -9.857 -39.030 1.00 0.00 N ATOM 0 H HIS A 203 -9.729 -8.366 -33.083 1.00 0.00 H new ATOM 0 HA HIS A 203 -9.574 -10.757 -34.614 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -11.289 -8.999 -34.919 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -10.056 -7.879 -35.464 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.975 -8.321 -37.952 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -11.675 -11.362 -39.184 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -9.768 -9.827 -39.977 1.00 0.00 H new ATOM 558 N TYR A 204 -7.276 -8.435 -35.331 1.00 0.00 N ATOM 559 CA TYR A 204 -5.971 -8.191 -35.969 1.00 0.00 C ATOM 560 C TYR A 204 -4.793 -9.027 -35.427 1.00 0.00 C ATOM 561 O TYR A 204 -3.786 -9.179 -36.124 1.00 0.00 O ATOM 562 CB TYR A 204 -5.639 -6.690 -35.903 1.00 0.00 C ATOM 563 CG TYR A 204 -6.685 -5.748 -36.486 1.00 0.00 C ATOM 564 CD1 TYR A 204 -7.337 -6.057 -37.698 1.00 0.00 C ATOM 565 CD2 TYR A 204 -6.994 -4.545 -35.818 1.00 0.00 C ATOM 566 CE1 TYR A 204 -8.321 -5.194 -38.216 1.00 0.00 C ATOM 567 CE2 TYR A 204 -7.966 -3.669 -36.342 1.00 0.00 C ATOM 568 CZ TYR A 204 -8.640 -3.997 -37.540 1.00 0.00 C ATOM 569 OH TYR A 204 -9.579 -3.156 -38.055 1.00 0.00 O ATOM 0 H TYR A 204 -7.676 -7.599 -34.904 1.00 0.00 H new ATOM 0 HA TYR A 204 -6.087 -8.525 -37.000 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -5.477 -6.420 -34.860 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -4.697 -6.523 -36.426 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -7.080 -6.960 -38.231 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -6.483 -4.294 -34.900 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.833 -5.448 -39.132 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -8.196 -2.747 -35.828 1.00 0.00 H new ATOM 0 HH TYR A 204 -10.470 -3.547 -37.934 1.00 0.00 H new ATOM 579 N VAL A 205 -4.901 -9.581 -34.212 1.00 0.00 N ATOM 580 CA VAL A 205 -3.860 -10.418 -33.576 1.00 0.00 C ATOM 581 C VAL A 205 -4.222 -11.915 -33.534 1.00 0.00 C ATOM 582 O VAL A 205 -3.382 -12.748 -33.188 1.00 0.00 O ATOM 583 CB VAL A 205 -3.497 -9.839 -32.189 1.00 0.00 C ATOM 584 CG1 VAL A 205 -4.485 -10.238 -31.088 1.00 0.00 C ATOM 585 CG2 VAL A 205 -2.076 -10.205 -31.746 1.00 0.00 C ATOM 0 H VAL A 205 -5.728 -9.461 -33.628 1.00 0.00 H new ATOM 0 HA VAL A 205 -2.969 -10.378 -34.202 1.00 0.00 H new ATOM 0 HB VAL A 205 -3.556 -8.759 -32.326 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -4.171 -9.799 -30.141 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -5.481 -9.876 -31.344 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -4.507 -11.324 -30.995 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -1.877 -9.771 -30.766 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -1.981 -11.289 -31.689 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -1.358 -9.815 -32.468 1.00 0.00 H new ATOM 595 N GLY A 206 -5.454 -12.284 -33.905 1.00 0.00 N ATOM 596 CA GLY A 206 -5.932 -13.670 -33.911 1.00 0.00 C ATOM 597 C GLY A 206 -5.490 -14.465 -35.145 1.00 0.00 C ATOM 598 O GLY A 206 -5.344 -13.916 -36.242 1.00 0.00 O ATOM 0 H GLY A 206 -6.159 -11.615 -34.215 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -5.570 -14.174 -33.015 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -7.021 -13.671 -33.859 1.00 0.00 H new ATOM 602 N LYS A 207 -5.293 -15.781 -34.981 1.00 0.00 N ATOM 603 CA LYS A 207 -4.849 -16.698 -36.053 1.00 0.00 C ATOM 604 C LYS A 207 -5.717 -16.657 -37.318 1.00 0.00 C ATOM 605 O LYS A 207 -5.188 -16.771 -38.423 1.00 0.00 O ATOM 606 CB LYS A 207 -4.685 -18.129 -35.500 1.00 0.00 C ATOM 607 CG LYS A 207 -6.002 -18.811 -35.076 1.00 0.00 C ATOM 608 CD LYS A 207 -5.792 -20.230 -34.520 1.00 0.00 C ATOM 609 CE LYS A 207 -4.997 -20.286 -33.207 1.00 0.00 C ATOM 610 NZ LYS A 207 -5.729 -19.648 -32.090 1.00 0.00 N ATOM 0 H LYS A 207 -5.439 -16.250 -34.087 1.00 0.00 H new ATOM 0 HA LYS A 207 -3.875 -16.338 -36.385 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -4.201 -18.744 -36.259 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -4.015 -18.097 -34.641 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -6.494 -18.200 -34.320 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -6.673 -18.858 -35.934 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -6.766 -20.692 -34.361 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -5.274 -20.828 -35.270 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -4.785 -21.325 -32.955 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -4.037 -19.788 -33.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -5.174 -19.737 -31.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -5.880 -18.641 -32.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -6.649 -20.117 -31.965 1.00 0.00 H new ATOM 624 N LYS A 208 -7.034 -16.456 -37.171 1.00 0.00 N ATOM 625 CA LYS A 208 -7.996 -16.372 -38.287 1.00 0.00 C ATOM 626 C LYS A 208 -7.684 -15.216 -39.243 1.00 0.00 C ATOM 627 O LYS A 208 -7.691 -15.423 -40.454 1.00 0.00 O ATOM 628 CB LYS A 208 -9.435 -16.281 -37.748 1.00 0.00 C ATOM 629 CG LYS A 208 -9.856 -17.582 -37.040 1.00 0.00 C ATOM 630 CD LYS A 208 -11.331 -17.589 -36.613 1.00 0.00 C ATOM 631 CE LYS A 208 -11.631 -16.544 -35.532 1.00 0.00 C ATOM 632 NZ LYS A 208 -13.041 -16.621 -35.096 1.00 0.00 N ATOM 0 H LYS A 208 -7.472 -16.345 -36.257 1.00 0.00 H new ATOM 0 HA LYS A 208 -7.900 -17.288 -38.871 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -9.512 -15.446 -37.052 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -10.120 -16.075 -38.570 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -9.673 -18.426 -37.706 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -9.229 -17.728 -36.160 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -11.959 -17.398 -37.483 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -11.594 -18.579 -36.241 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -10.973 -16.701 -34.677 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -11.420 -15.546 -35.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -13.218 -15.903 -34.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -13.666 -16.448 -35.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -13.233 -17.566 -34.707 1.00 0.00 H new ATOM 646 N HIS A 209 -7.346 -14.033 -38.718 1.00 0.00 N ATOM 647 CA HIS A 209 -6.959 -12.869 -39.531 1.00 0.00 C ATOM 648 C HIS A 209 -5.688 -13.154 -40.334 1.00 0.00 C ATOM 649 O HIS A 209 -5.655 -12.947 -41.545 1.00 0.00 O ATOM 650 CB HIS A 209 -6.769 -11.642 -38.631 1.00 0.00 C ATOM 651 CG HIS A 209 -6.237 -10.423 -39.355 1.00 0.00 C ATOM 652 ND1 HIS A 209 -6.986 -9.558 -40.161 1.00 0.00 N ATOM 653 CD2 HIS A 209 -4.936 -10.002 -39.348 1.00 0.00 C ATOM 654 CE1 HIS A 209 -6.118 -8.646 -40.627 1.00 0.00 C ATOM 655 NE2 HIS A 209 -4.881 -8.885 -40.154 1.00 0.00 N ATOM 0 H HIS A 209 -7.332 -13.853 -37.714 1.00 0.00 H new ATOM 0 HA HIS A 209 -7.759 -12.664 -40.242 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -7.725 -11.390 -38.171 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -6.084 -11.899 -37.823 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -4.113 -10.456 -38.816 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.377 -7.833 -41.290 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -4.047 -8.335 -40.357 1.00 0.00 H new