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 -121:sc= 0.811 USER MOD Set 1.2: A 190 CYS SG : rot -90:sc= 0.849 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.394 K(o=1.3,f=-0.1) USER MOD Set 1.4: A 208 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.272) USER MOD Set 1.5: A 209 HIS : no HD1:sc= 0 K(o=1.3,f=0.6) USER MOD Single : A 185 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0137) 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 X(o=0.12,f=0) USER MOD Single : A 199 MET CE :methyl -177:sc= 0 (180deg=-0.00898) USER MOD Single : A 201 GLN : amide:sc= -0.0834 X(o=-0.083,f=-0.15) USER MOD Single : A 202 GLN : amide:sc= -0.0488 X(o=-0.049,f=-0.078) USER MOD Single : A 204 TYR OH : rot 130:sc= 0 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -5.522 -4.566 -25.131 1.00 0.00 N ATOM 233 CA ASP A 182 -6.532 -4.495 -26.197 1.00 0.00 C ATOM 234 C ASP A 182 -6.128 -3.532 -27.338 1.00 0.00 C ATOM 235 O ASP A 182 -6.701 -2.445 -27.475 1.00 0.00 O ATOM 236 CB ASP A 182 -7.905 -4.174 -25.564 1.00 0.00 C ATOM 237 CG ASP A 182 -8.037 -2.779 -24.921 1.00 0.00 C ATOM 238 OD1 ASP A 182 -7.106 -2.351 -24.195 1.00 0.00 O ATOM 239 OD2 ASP A 182 -9.100 -2.143 -25.122 1.00 0.00 O ATOM 0 HA ASP A 182 -6.606 -5.465 -26.689 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -8.671 -4.273 -26.333 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -8.118 -4.925 -24.804 1.00 0.00 H new ATOM 244 N PRO A 183 -5.125 -3.900 -28.160 1.00 0.00 N ATOM 245 CA PRO A 183 -4.655 -3.064 -29.264 1.00 0.00 C ATOM 246 C PRO A 183 -5.659 -3.024 -30.428 1.00 0.00 C ATOM 247 O PRO A 183 -6.421 -3.967 -30.658 1.00 0.00 O ATOM 248 CB PRO A 183 -3.327 -3.696 -29.699 1.00 0.00 C ATOM 249 CG PRO A 183 -3.522 -5.178 -29.382 1.00 0.00 C ATOM 250 CD PRO A 183 -4.374 -5.150 -28.115 1.00 0.00 C ATOM 0 HA PRO A 183 -4.537 -2.026 -28.954 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -3.133 -3.534 -30.759 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -2.483 -3.275 -29.152 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -4.025 -5.702 -30.195 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -2.571 -5.684 -29.217 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -5.046 -6.007 -28.078 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -3.748 -5.197 -27.224 1.00 0.00 H new ATOM 258 N ASP A 184 -5.625 -1.941 -31.207 1.00 0.00 N ATOM 259 CA ASP A 184 -6.438 -1.792 -32.420 1.00 0.00 C ATOM 260 C ASP A 184 -5.723 -2.476 -33.600 1.00 0.00 C ATOM 261 O ASP A 184 -4.513 -2.291 -33.782 1.00 0.00 O ATOM 262 CB ASP A 184 -6.675 -0.306 -32.722 1.00 0.00 C ATOM 263 CG ASP A 184 -7.517 0.371 -31.635 1.00 0.00 C ATOM 264 OD1 ASP A 184 -8.738 0.090 -31.581 1.00 0.00 O ATOM 265 OD2 ASP A 184 -6.941 1.171 -30.859 1.00 0.00 O ATOM 0 H ASP A 184 -5.029 -1.136 -31.014 1.00 0.00 H new ATOM 0 HA ASP A 184 -7.407 -2.266 -32.267 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -5.716 0.204 -32.809 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -7.177 -0.207 -33.684 1.00 0.00 H new ATOM 270 N LYS A 185 -6.449 -3.265 -34.405 1.00 0.00 N ATOM 271 CA LYS A 185 -5.904 -4.018 -35.545 1.00 0.00 C ATOM 272 C LYS A 185 -6.850 -3.990 -36.748 1.00 0.00 C ATOM 273 O LYS A 185 -8.042 -3.720 -36.601 1.00 0.00 O ATOM 274 CB LYS A 185 -5.635 -5.468 -35.103 1.00 0.00 C ATOM 275 CG LYS A 185 -4.454 -5.607 -34.129 1.00 0.00 C ATOM 276 CD LYS A 185 -4.149 -7.088 -33.852 1.00 0.00 C ATOM 277 CE LYS A 185 -3.032 -7.271 -32.818 1.00 0.00 C ATOM 278 NZ LYS A 185 -1.732 -6.768 -33.311 1.00 0.00 N ATOM 0 H LYS A 185 -7.452 -3.401 -34.280 1.00 0.00 H new ATOM 0 HA LYS A 185 -4.973 -3.547 -35.861 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.533 -5.867 -34.631 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.441 -6.078 -35.985 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -3.572 -5.121 -34.547 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -4.686 -5.097 -33.194 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -5.053 -7.582 -33.497 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -3.863 -7.577 -34.783 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -3.299 -6.747 -31.900 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -2.940 -8.328 -32.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.995 -6.957 -32.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -1.488 -7.249 -34.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -1.797 -5.744 -33.478 1.00 0.00 H new ATOM 292 N PHE A 186 -6.318 -4.289 -37.932 1.00 0.00 N ATOM 293 CA PHE A 186 -7.053 -4.302 -39.200 1.00 0.00 C ATOM 294 C PHE A 186 -6.540 -5.406 -40.140 1.00 0.00 C ATOM 295 O PHE A 186 -5.335 -5.505 -40.393 1.00 0.00 O ATOM 296 CB PHE A 186 -6.921 -2.914 -39.855 1.00 0.00 C ATOM 297 CG PHE A 186 -7.548 -2.790 -41.235 1.00 0.00 C ATOM 298 CD1 PHE A 186 -8.947 -2.842 -41.379 1.00 0.00 C ATOM 299 CD2 PHE A 186 -6.740 -2.614 -42.375 1.00 0.00 C ATOM 300 CE1 PHE A 186 -9.536 -2.753 -42.652 1.00 0.00 C ATOM 301 CE2 PHE A 186 -7.330 -2.490 -43.646 1.00 0.00 C ATOM 302 CZ PHE A 186 -8.727 -2.571 -43.787 1.00 0.00 C ATOM 0 H PHE A 186 -5.335 -4.537 -38.041 1.00 0.00 H new ATOM 0 HA PHE A 186 -8.103 -4.521 -39.005 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -7.378 -2.174 -39.198 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -5.863 -2.664 -39.930 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -9.572 -2.951 -40.505 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -5.666 -2.574 -42.273 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -10.608 -2.824 -42.758 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -6.709 -2.332 -44.515 1.00 0.00 H new ATOM 0 HZ PHE A 186 -9.177 -2.494 -44.766 1.00 0.00 H new ATOM 312 N CYS A 187 -7.464 -6.207 -40.674 1.00 0.00 N ATOM 313 CA CYS A 187 -7.218 -7.283 -41.630 1.00 0.00 C ATOM 314 C CYS A 187 -7.528 -6.746 -43.041 1.00 0.00 C ATOM 315 O CYS A 187 -8.676 -6.734 -43.496 1.00 0.00 O ATOM 316 CB CYS A 187 -8.063 -8.510 -41.237 1.00 0.00 C ATOM 317 SG CYS A 187 -7.470 -10.017 -42.072 1.00 0.00 S ATOM 0 H CYS A 187 -8.452 -6.117 -40.438 1.00 0.00 H new ATOM 0 HA CYS A 187 -6.178 -7.610 -41.624 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -8.023 -8.651 -40.157 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -9.107 -8.334 -41.497 1.00 0.00 H new ATOM 0 HG CYS A 187 -8.431 -10.524 -42.787 1.00 0.00 H new ATOM 322 N SER A 188 -6.502 -6.223 -43.722 1.00 0.00 N ATOM 323 CA SER A 188 -6.634 -5.609 -45.056 1.00 0.00 C ATOM 324 C SER A 188 -7.179 -6.573 -46.123 1.00 0.00 C ATOM 325 O SER A 188 -7.926 -6.169 -47.019 1.00 0.00 O ATOM 326 CB SER A 188 -5.276 -5.038 -45.483 1.00 0.00 C ATOM 327 OG SER A 188 -5.403 -4.232 -46.643 1.00 0.00 O ATOM 0 H SER A 188 -5.547 -6.212 -43.363 1.00 0.00 H new ATOM 0 HA SER A 188 -7.372 -4.811 -44.976 1.00 0.00 H new ATOM 0 HB2 SER A 188 -4.855 -4.447 -44.670 1.00 0.00 H new ATOM 0 HB3 SER A 188 -4.580 -5.854 -45.678 1.00 0.00 H new ATOM 0 HG SER A 188 -4.524 -3.879 -46.894 1.00 0.00 H new ATOM 333 N LEU A 189 -6.849 -7.864 -46.007 1.00 0.00 N ATOM 334 CA LEU A 189 -7.284 -8.932 -46.914 1.00 0.00 C ATOM 335 C LEU A 189 -8.792 -9.263 -46.781 1.00 0.00 C ATOM 336 O LEU A 189 -9.372 -9.824 -47.717 1.00 0.00 O ATOM 337 CB LEU A 189 -6.435 -10.197 -46.653 1.00 0.00 C ATOM 338 CG LEU A 189 -4.938 -10.176 -47.043 1.00 0.00 C ATOM 339 CD1 LEU A 189 -4.731 -9.984 -48.545 1.00 0.00 C ATOM 340 CD2 LEU A 189 -4.087 -9.138 -46.307 1.00 0.00 C ATOM 0 H LEU A 189 -6.252 -8.206 -45.254 1.00 0.00 H new ATOM 0 HA LEU A 189 -7.135 -8.577 -47.934 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -6.497 -10.424 -45.589 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -6.904 -11.026 -47.183 1.00 0.00 H new ATOM 0 HG LEU A 189 -4.593 -11.162 -46.731 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -3.664 -9.976 -48.767 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -5.208 -10.801 -49.085 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -5.173 -9.037 -48.855 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -3.055 -9.204 -46.651 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -4.474 -8.140 -46.510 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -4.125 -9.330 -45.235 1.00 0.00 H new ATOM 352 N CYS A 190 -9.412 -8.903 -45.650 1.00 0.00 N ATOM 353 CA CYS A 190 -10.811 -9.180 -45.292 1.00 0.00 C ATOM 354 C CYS A 190 -11.665 -7.912 -45.052 1.00 0.00 C ATOM 355 O CYS A 190 -12.879 -8.016 -44.848 1.00 0.00 O ATOM 356 CB CYS A 190 -10.793 -10.027 -44.003 1.00 0.00 C ATOM 357 SG CYS A 190 -9.933 -11.620 -44.197 1.00 0.00 S ATOM 0 H CYS A 190 -8.926 -8.382 -44.920 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.274 -9.696 -46.133 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -10.311 -9.457 -43.209 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.819 -10.213 -43.685 1.00 0.00 H new ATOM 0 HG CYS A 190 -10.783 -12.529 -44.574 1.00 0.00 H new ATOM 362 N HIS A 191 -11.042 -6.725 -45.044 1.00 0.00 N ATOM 363 CA HIS A 191 -11.652 -5.422 -44.735 1.00 0.00 C ATOM 364 C HIS A 191 -12.425 -5.455 -43.397 1.00 0.00 C ATOM 365 O HIS A 191 -13.611 -5.121 -43.325 1.00 0.00 O ATOM 366 CB HIS A 191 -12.446 -4.902 -45.948 1.00 0.00 C ATOM 367 CG HIS A 191 -12.722 -3.420 -45.882 1.00 0.00 C ATOM 368 ND1 HIS A 191 -11.845 -2.418 -46.254 1.00 0.00 N ATOM 369 CD2 HIS A 191 -13.871 -2.823 -45.441 1.00 0.00 C ATOM 370 CE1 HIS A 191 -12.448 -1.232 -46.040 1.00 0.00 C ATOM 371 NE2 HIS A 191 -13.681 -1.458 -45.545 1.00 0.00 N ATOM 0 H HIS A 191 -10.049 -6.643 -45.264 1.00 0.00 H new ATOM 0 HA HIS A 191 -10.870 -4.682 -44.564 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -11.891 -5.122 -46.860 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -13.392 -5.439 -46.013 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -14.758 -3.323 -45.080 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -12.015 -0.262 -46.233 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -14.360 -0.741 -45.290 1.00 0.00 H new ATOM 380 N ALA A 192 -11.739 -5.888 -42.335 1.00 0.00 N ATOM 381 CA ALA A 192 -12.270 -6.048 -40.976 1.00 0.00 C ATOM 382 C ALA A 192 -11.355 -5.375 -39.934 1.00 0.00 C ATOM 383 O ALA A 192 -10.133 -5.408 -40.073 1.00 0.00 O ATOM 384 CB ALA A 192 -12.433 -7.551 -40.702 1.00 0.00 C ATOM 0 H ALA A 192 -10.755 -6.148 -42.401 1.00 0.00 H new ATOM 0 HA ALA A 192 -13.239 -5.555 -40.894 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -12.827 -7.697 -39.696 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -13.123 -7.980 -41.428 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -11.464 -8.044 -40.787 1.00 0.00 H new ATOM 390 N THR A 193 -11.937 -4.776 -38.888 1.00 0.00 N ATOM 391 CA THR A 193 -11.220 -4.032 -37.826 1.00 0.00 C ATOM 392 C THR A 193 -11.533 -4.613 -36.443 1.00 0.00 C ATOM 393 O THR A 193 -12.661 -5.053 -36.205 1.00 0.00 O ATOM 394 CB THR A 193 -11.613 -2.538 -37.848 1.00 0.00 C ATOM 395 OG1 THR A 193 -11.606 -2.017 -39.163 1.00 0.00 O ATOM 396 CG2 THR A 193 -10.663 -1.648 -37.044 1.00 0.00 C ATOM 0 H THR A 193 -12.947 -4.791 -38.746 1.00 0.00 H new ATOM 0 HA THR A 193 -10.152 -4.129 -38.020 1.00 0.00 H new ATOM 0 HB THR A 193 -12.609 -2.519 -37.407 1.00 0.00 H new ATOM 0 HG1 THR A 193 -11.860 -1.071 -39.141 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.998 -0.612 -37.102 1.00 0.00 H new ATOM 0 HG22 THR A 193 -10.657 -1.969 -36.002 1.00 0.00 H new ATOM 0 HG23 THR A 193 -9.656 -1.727 -37.454 1.00 0.00 H new ATOM 404 N PHE A 194 -10.559 -4.604 -35.523 1.00 0.00 N ATOM 405 CA PHE A 194 -10.691 -5.165 -34.169 1.00 0.00 C ATOM 406 C PHE A 194 -10.121 -4.214 -33.109 1.00 0.00 C ATOM 407 O PHE A 194 -9.232 -3.411 -33.400 1.00 0.00 O ATOM 408 CB PHE A 194 -9.981 -6.535 -34.092 1.00 0.00 C ATOM 409 CG PHE A 194 -10.048 -7.353 -35.369 1.00 0.00 C ATOM 410 CD1 PHE A 194 -11.277 -7.872 -35.819 1.00 0.00 C ATOM 411 CD2 PHE A 194 -8.898 -7.491 -36.170 1.00 0.00 C ATOM 412 CE1 PHE A 194 -11.362 -8.480 -37.084 1.00 0.00 C ATOM 413 CE2 PHE A 194 -8.982 -8.105 -37.428 1.00 0.00 C ATOM 414 CZ PHE A 194 -10.217 -8.581 -37.894 1.00 0.00 C ATOM 0 H PHE A 194 -9.640 -4.199 -35.701 1.00 0.00 H new ATOM 0 HA PHE A 194 -11.753 -5.297 -33.962 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -8.934 -6.373 -33.834 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -10.423 -7.114 -33.281 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -12.154 -7.803 -35.193 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -7.947 -7.122 -35.814 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -12.307 -8.869 -37.434 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -8.097 -8.211 -38.038 1.00 0.00 H new ATOM 0 HZ PHE A 194 -10.288 -9.025 -38.876 1.00 0.00 H new ATOM 424 N ASN A 195 -10.625 -4.318 -31.876 1.00 0.00 N ATOM 425 CA ASN A 195 -10.220 -3.486 -30.733 1.00 0.00 C ATOM 426 C ASN A 195 -10.168 -4.267 -29.399 1.00 0.00 C ATOM 427 O ASN A 195 -10.310 -3.686 -28.323 1.00 0.00 O ATOM 428 CB ASN A 195 -11.127 -2.238 -30.687 1.00 0.00 C ATOM 429 CG ASN A 195 -12.601 -2.544 -30.462 1.00 0.00 C ATOM 430 OD1 ASN A 195 -13.422 -2.474 -31.365 1.00 0.00 O ATOM 431 ND2 ASN A 195 -12.983 -2.903 -29.259 1.00 0.00 N ATOM 0 H ASN A 195 -11.345 -5.000 -31.636 1.00 0.00 H new ATOM 0 HA ASN A 195 -9.190 -3.160 -30.876 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -10.779 -1.579 -29.891 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -11.020 -1.691 -31.624 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -13.963 -3.123 -29.079 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -12.300 -2.962 -28.504 1.00 0.00 H new ATOM 438 N ASP A 196 -9.976 -5.588 -29.459 1.00 0.00 N ATOM 439 CA ASP A 196 -9.863 -6.502 -28.312 1.00 0.00 C ATOM 440 C ASP A 196 -8.966 -7.702 -28.681 1.00 0.00 C ATOM 441 O ASP A 196 -8.896 -8.065 -29.861 1.00 0.00 O ATOM 442 CB ASP A 196 -11.260 -6.979 -27.872 1.00 0.00 C ATOM 443 CG ASP A 196 -11.947 -5.987 -26.927 1.00 0.00 C ATOM 444 OD1 ASP A 196 -11.436 -5.817 -25.795 1.00 0.00 O ATOM 445 OD2 ASP A 196 -12.996 -5.426 -27.323 1.00 0.00 O ATOM 0 H ASP A 196 -9.891 -6.076 -30.351 1.00 0.00 H new ATOM 0 HA ASP A 196 -9.405 -5.971 -27.477 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -11.884 -7.128 -28.753 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -11.171 -7.946 -27.377 1.00 0.00 H new ATOM 450 N PRO A 197 -8.281 -8.336 -27.705 1.00 0.00 N ATOM 451 CA PRO A 197 -7.356 -9.438 -27.978 1.00 0.00 C ATOM 452 C PRO A 197 -8.050 -10.665 -28.571 1.00 0.00 C ATOM 453 O PRO A 197 -7.635 -11.200 -29.599 1.00 0.00 O ATOM 454 CB PRO A 197 -6.709 -9.788 -26.626 1.00 0.00 C ATOM 455 CG PRO A 197 -7.646 -9.198 -25.572 1.00 0.00 C ATOM 456 CD PRO A 197 -8.310 -8.023 -26.281 1.00 0.00 C ATOM 0 HA PRO A 197 -6.623 -9.132 -28.724 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -6.608 -10.867 -26.505 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -5.708 -9.363 -26.546 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -8.382 -9.930 -25.238 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -7.097 -8.872 -24.688 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.334 -7.887 -25.933 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -7.778 -7.094 -26.076 1.00 0.00 H new ATOM 464 N VAL A 198 -9.124 -11.109 -27.918 1.00 0.00 N ATOM 465 CA VAL A 198 -9.898 -12.288 -28.325 1.00 0.00 C ATOM 466 C VAL A 198 -10.637 -12.021 -29.637 1.00 0.00 C ATOM 467 O VAL A 198 -10.665 -12.892 -30.498 1.00 0.00 O ATOM 468 CB VAL A 198 -10.828 -12.727 -27.179 1.00 0.00 C ATOM 469 CG1 VAL A 198 -11.687 -13.942 -27.548 1.00 0.00 C ATOM 470 CG2 VAL A 198 -9.980 -13.100 -25.949 1.00 0.00 C ATOM 0 H VAL A 198 -9.488 -10.656 -27.080 1.00 0.00 H new ATOM 0 HA VAL A 198 -9.224 -13.122 -28.522 1.00 0.00 H new ATOM 0 HB VAL A 198 -11.493 -11.889 -26.971 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -12.323 -14.208 -26.704 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -12.310 -13.699 -28.409 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -11.040 -14.784 -27.794 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -10.636 -13.411 -25.136 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -9.307 -13.918 -26.206 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -9.396 -12.235 -25.634 1.00 0.00 H new ATOM 480 N MET A 199 -11.161 -10.807 -29.843 1.00 0.00 N ATOM 481 CA MET A 199 -11.814 -10.401 -31.098 1.00 0.00 C ATOM 482 C MET A 199 -10.850 -10.528 -32.289 1.00 0.00 C ATOM 483 O MET A 199 -11.205 -11.115 -33.313 1.00 0.00 O ATOM 484 CB MET A 199 -12.311 -8.956 -30.937 1.00 0.00 C ATOM 485 CG MET A 199 -13.097 -8.422 -32.139 1.00 0.00 C ATOM 486 SD MET A 199 -13.403 -6.632 -32.081 1.00 0.00 S ATOM 487 CE MET A 199 -14.545 -6.512 -30.676 1.00 0.00 C ATOM 0 H MET A 199 -11.145 -10.070 -29.138 1.00 0.00 H new ATOM 0 HA MET A 199 -12.658 -11.059 -31.305 1.00 0.00 H new ATOM 0 HB2 MET A 199 -12.942 -8.898 -30.050 1.00 0.00 H new ATOM 0 HB3 MET A 199 -11.453 -8.307 -30.761 1.00 0.00 H new ATOM 0 HG2 MET A 199 -12.550 -8.658 -33.052 1.00 0.00 H new ATOM 0 HG3 MET A 199 -14.053 -8.943 -32.196 1.00 0.00 H new ATOM 0 HE1 MET A 199 -14.863 -5.477 -30.553 1.00 0.00 H new ATOM 0 HE2 MET A 199 -15.417 -7.140 -30.861 1.00 0.00 H new ATOM 0 HE3 MET A 199 -14.042 -6.847 -29.769 1.00 0.00 H new ATOM 497 N ALA A 200 -9.619 -10.025 -32.137 1.00 0.00 N ATOM 498 CA ALA A 200 -8.573 -10.136 -33.152 1.00 0.00 C ATOM 499 C ALA A 200 -8.224 -11.606 -33.437 1.00 0.00 C ATOM 500 O ALA A 200 -8.285 -12.057 -34.582 1.00 0.00 O ATOM 501 CB ALA A 200 -7.334 -9.377 -32.659 1.00 0.00 C ATOM 0 H ALA A 200 -9.322 -9.526 -31.298 1.00 0.00 H new ATOM 0 HA ALA A 200 -8.932 -9.703 -34.086 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -6.542 -9.449 -33.405 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -7.589 -8.329 -32.500 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -6.990 -9.813 -31.721 1.00 0.00 H new ATOM 507 N GLN A 201 -7.880 -12.365 -32.389 1.00 0.00 N ATOM 508 CA GLN A 201 -7.495 -13.771 -32.521 1.00 0.00 C ATOM 509 C GLN A 201 -8.603 -14.650 -33.127 1.00 0.00 C ATOM 510 O GLN A 201 -8.310 -15.505 -33.963 1.00 0.00 O ATOM 511 CB GLN A 201 -7.042 -14.331 -31.161 1.00 0.00 C ATOM 512 CG GLN A 201 -5.690 -13.764 -30.690 1.00 0.00 C ATOM 513 CD GLN A 201 -4.519 -14.125 -31.608 1.00 0.00 C ATOM 514 OE1 GLN A 201 -4.394 -15.233 -32.114 1.00 0.00 O ATOM 515 NE2 GLN A 201 -3.614 -13.205 -31.869 1.00 0.00 N ATOM 0 H GLN A 201 -7.861 -12.021 -31.429 1.00 0.00 H new ATOM 0 HA GLN A 201 -6.662 -13.802 -33.223 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -7.802 -14.108 -30.412 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -6.969 -15.416 -31.229 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -5.765 -12.679 -30.621 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -5.481 -14.133 -29.686 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -3.699 -12.275 -31.458 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -2.828 -13.422 -32.482 1.00 0.00 H new ATOM 524 N GLN A 202 -9.871 -14.430 -32.751 1.00 0.00 N ATOM 525 CA GLN A 202 -11.025 -15.169 -33.277 1.00 0.00 C ATOM 526 C GLN A 202 -11.190 -14.969 -34.788 1.00 0.00 C ATOM 527 O GLN A 202 -11.497 -15.931 -35.496 1.00 0.00 O ATOM 528 CB GLN A 202 -12.312 -14.757 -32.536 1.00 0.00 C ATOM 529 CG GLN A 202 -12.451 -15.423 -31.155 1.00 0.00 C ATOM 530 CD GLN A 202 -12.781 -16.913 -31.249 1.00 0.00 C ATOM 531 OE1 GLN A 202 -11.914 -17.777 -31.218 1.00 0.00 O ATOM 532 NE2 GLN A 202 -14.041 -17.277 -31.371 1.00 0.00 N ATOM 0 H GLN A 202 -10.126 -13.722 -32.062 1.00 0.00 H new ATOM 0 HA GLN A 202 -10.841 -16.229 -33.105 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -12.323 -13.674 -32.414 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -13.176 -15.018 -33.147 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -11.522 -15.295 -30.599 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -13.233 -14.917 -30.589 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -14.776 -16.570 -31.398 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -14.282 -18.266 -31.438 1.00 0.00 H new ATOM 541 N HIS A 203 -10.948 -13.756 -35.303 1.00 0.00 N ATOM 542 CA HIS A 203 -11.014 -13.503 -36.745 1.00 0.00 C ATOM 543 C HIS A 203 -9.950 -14.327 -37.485 1.00 0.00 C ATOM 544 O HIS A 203 -10.289 -15.089 -38.389 1.00 0.00 O ATOM 545 CB HIS A 203 -10.862 -12.004 -37.051 1.00 0.00 C ATOM 546 CG HIS A 203 -10.980 -11.703 -38.530 1.00 0.00 C ATOM 547 ND1 HIS A 203 -12.135 -11.383 -39.212 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.968 -11.734 -39.456 1.00 0.00 C ATOM 549 CE1 HIS A 203 -11.825 -11.244 -40.514 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.516 -11.466 -40.717 1.00 0.00 N ATOM 0 H HIS A 203 -10.706 -12.938 -34.743 1.00 0.00 H new ATOM 0 HA HIS A 203 -11.996 -13.815 -37.101 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -11.624 -11.446 -36.507 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -9.894 -11.658 -36.688 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.927 -11.931 -39.248 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -12.532 -10.989 -41.290 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -10.021 -11.444 -41.609 1.00 0.00 H new ATOM 558 N TYR A 204 -8.679 -14.220 -37.079 1.00 0.00 N ATOM 559 CA TYR A 204 -7.532 -14.905 -37.699 1.00 0.00 C ATOM 560 C TYR A 204 -7.595 -16.448 -37.765 1.00 0.00 C ATOM 561 O TYR A 204 -6.764 -17.052 -38.447 1.00 0.00 O ATOM 562 CB TYR A 204 -6.231 -14.440 -37.019 1.00 0.00 C ATOM 563 CG TYR A 204 -5.989 -12.935 -36.996 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.305 -12.137 -38.116 1.00 0.00 C ATOM 565 CD2 TYR A 204 -5.426 -12.333 -35.852 1.00 0.00 C ATOM 566 CE1 TYR A 204 -6.106 -10.745 -38.078 1.00 0.00 C ATOM 567 CE2 TYR A 204 -5.212 -10.940 -35.814 1.00 0.00 C ATOM 568 CZ TYR A 204 -5.560 -10.140 -36.924 1.00 0.00 C ATOM 569 OH TYR A 204 -5.345 -8.796 -36.883 1.00 0.00 O ATOM 0 H TYR A 204 -8.409 -13.637 -36.286 1.00 0.00 H new ATOM 0 HA TYR A 204 -7.564 -14.609 -38.748 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -6.232 -14.803 -35.991 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -5.390 -14.915 -37.525 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -6.702 -12.598 -39.008 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -5.158 -12.942 -35.001 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -6.371 -10.138 -38.931 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -4.781 -10.484 -34.935 1.00 0.00 H new ATOM 0 HH TYR A 204 -5.735 -8.427 -36.063 1.00 0.00 H new ATOM 579 N VAL A 205 -8.563 -17.096 -37.102 1.00 0.00 N ATOM 580 CA VAL A 205 -8.753 -18.564 -37.114 1.00 0.00 C ATOM 581 C VAL A 205 -10.163 -19.004 -37.542 1.00 0.00 C ATOM 582 O VAL A 205 -10.416 -20.204 -37.668 1.00 0.00 O ATOM 583 CB VAL A 205 -8.369 -19.209 -35.762 1.00 0.00 C ATOM 584 CG1 VAL A 205 -6.936 -18.852 -35.345 1.00 0.00 C ATOM 585 CG2 VAL A 205 -9.329 -18.838 -34.623 1.00 0.00 C ATOM 0 H VAL A 205 -9.253 -16.610 -36.529 1.00 0.00 H new ATOM 0 HA VAL A 205 -8.068 -18.930 -37.879 1.00 0.00 H new ATOM 0 HB VAL A 205 -8.442 -20.284 -35.930 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -6.706 -19.325 -34.390 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -6.237 -19.207 -36.103 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -6.845 -17.770 -35.245 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -9.005 -19.322 -33.702 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -9.329 -17.757 -34.484 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -10.336 -19.171 -34.873 1.00 0.00 H new ATOM 595 N GLY A 206 -11.084 -18.063 -37.782 1.00 0.00 N ATOM 596 CA GLY A 206 -12.466 -18.349 -38.182 1.00 0.00 C ATOM 597 C GLY A 206 -12.635 -18.580 -39.687 1.00 0.00 C ATOM 598 O GLY A 206 -11.881 -18.046 -40.505 1.00 0.00 O ATOM 0 H GLY A 206 -10.886 -17.066 -37.702 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -12.815 -19.232 -37.646 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -13.103 -17.519 -37.877 1.00 0.00 H new ATOM 602 N LYS A 207 -13.651 -19.368 -40.068 1.00 0.00 N ATOM 603 CA LYS A 207 -13.965 -19.719 -41.471 1.00 0.00 C ATOM 604 C LYS A 207 -14.076 -18.513 -42.414 1.00 0.00 C ATOM 605 O LYS A 207 -13.645 -18.600 -43.562 1.00 0.00 O ATOM 606 CB LYS A 207 -15.208 -20.630 -41.529 1.00 0.00 C ATOM 607 CG LYS A 207 -16.511 -19.965 -41.049 1.00 0.00 C ATOM 608 CD LYS A 207 -17.670 -20.970 -41.025 1.00 0.00 C ATOM 609 CE LYS A 207 -18.946 -20.291 -40.516 1.00 0.00 C ATOM 610 NZ LYS A 207 -20.072 -21.246 -40.456 1.00 0.00 N ATOM 0 H LYS A 207 -14.294 -19.791 -39.399 1.00 0.00 H new ATOM 0 HA LYS A 207 -13.108 -20.275 -41.852 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -15.346 -20.970 -42.555 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -15.022 -21.516 -40.922 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -16.365 -19.550 -40.052 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -16.761 -19.133 -41.707 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -17.836 -21.370 -42.025 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -17.417 -21.814 -40.383 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -18.768 -19.872 -39.526 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -19.205 -19.460 -41.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -20.922 -20.759 -40.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -20.255 -21.627 -41.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -19.832 -22.026 -39.811 1.00 0.00 H new ATOM 624 N LYS A 208 -14.598 -17.379 -41.928 1.00 0.00 N ATOM 625 CA LYS A 208 -14.731 -16.123 -42.690 1.00 0.00 C ATOM 626 C LYS A 208 -13.374 -15.635 -43.206 1.00 0.00 C ATOM 627 O LYS A 208 -13.247 -15.354 -44.395 1.00 0.00 O ATOM 628 CB LYS A 208 -15.464 -15.088 -41.812 1.00 0.00 C ATOM 629 CG LYS A 208 -15.939 -13.826 -42.554 1.00 0.00 C ATOM 630 CD LYS A 208 -14.897 -12.700 -42.625 1.00 0.00 C ATOM 631 CE LYS A 208 -15.531 -11.455 -43.256 1.00 0.00 C ATOM 632 NZ LYS A 208 -14.572 -10.333 -43.317 1.00 0.00 N ATOM 0 H LYS A 208 -14.948 -17.304 -40.973 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.330 -16.288 -43.586 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -16.328 -15.569 -41.354 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -14.801 -14.787 -41.001 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -16.226 -14.103 -43.568 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -16.834 -13.445 -42.062 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -14.529 -12.467 -41.626 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -14.038 -13.022 -43.214 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -15.880 -11.692 -44.261 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -16.405 -11.157 -42.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -15.089 -9.441 -43.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -14.034 -10.288 -42.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -13.917 -10.479 -44.111 1.00 0.00 H new ATOM 646 N HIS A 209 -12.353 -15.601 -42.345 1.00 0.00 N ATOM 647 CA HIS A 209 -10.981 -15.214 -42.708 1.00 0.00 C ATOM 648 C HIS A 209 -10.380 -16.173 -43.741 1.00 0.00 C ATOM 649 O HIS A 209 -9.829 -15.726 -44.743 1.00 0.00 O ATOM 650 CB HIS A 209 -10.127 -15.145 -41.436 1.00 0.00 C ATOM 651 CG HIS A 209 -8.667 -14.800 -41.644 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.148 -13.526 -41.904 1.00 0.00 N ATOM 653 CD2 HIS A 209 -7.629 -15.684 -41.546 1.00 0.00 C ATOM 654 CE1 HIS A 209 -6.816 -13.677 -41.975 1.00 0.00 C ATOM 655 NE2 HIS A 209 -6.475 -14.962 -41.763 1.00 0.00 N ATOM 0 H HIS A 209 -12.455 -15.845 -41.360 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.000 -14.230 -43.177 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -10.565 -14.405 -40.766 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.185 -16.108 -40.928 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -7.699 -16.742 -41.339 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.116 -12.879 -42.174 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -5.526 -15.337 -41.763 1.00 0.00 H new