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 -122:sc= 0.925 USER MOD Set 1.2: A 190 CYS SG : rot -90:sc= 0.951 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.382 K(o=1.5,f=0.031) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=1.5,f=0.91) USER MOD Single : A 185 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0288) 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=-0.0067) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= 0 K(o=0,f=-1.9!) 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=-0.004) USER MOD Single : A 202 GLN : amide:sc= -0.0799 X(o=-0.08,f=-0.11) USER MOD Single : A 204 TYR OH : rot 30:sc= 0 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 -12.162 3.916 -29.814 1.00 0.00 N ATOM 233 CA ASP A 182 -12.902 2.811 -30.440 1.00 0.00 C ATOM 234 C ASP A 182 -13.412 3.158 -31.858 1.00 0.00 C ATOM 235 O ASP A 182 -14.614 3.360 -32.062 1.00 0.00 O ATOM 236 CB ASP A 182 -14.014 2.353 -29.469 1.00 0.00 C ATOM 237 CG ASP A 182 -15.135 3.378 -29.205 1.00 0.00 C ATOM 238 OD1 ASP A 182 -14.826 4.575 -28.986 1.00 0.00 O ATOM 239 OD2 ASP A 182 -16.317 2.957 -29.180 1.00 0.00 O ATOM 0 HA ASP A 182 -12.228 1.971 -30.609 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -14.465 1.443 -29.865 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -13.554 2.092 -28.516 1.00 0.00 H new ATOM 244 N PRO A 183 -12.510 3.251 -32.855 1.00 0.00 N ATOM 245 CA PRO A 183 -12.879 3.573 -34.232 1.00 0.00 C ATOM 246 C PRO A 183 -13.572 2.391 -34.932 1.00 0.00 C ATOM 247 O PRO A 183 -13.326 1.223 -34.620 1.00 0.00 O ATOM 248 CB PRO A 183 -11.555 3.923 -34.921 1.00 0.00 C ATOM 249 CG PRO A 183 -10.537 3.052 -34.186 1.00 0.00 C ATOM 250 CD PRO A 183 -11.071 3.030 -32.755 1.00 0.00 C ATOM 0 HA PRO A 183 -13.597 4.392 -34.273 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -11.584 3.696 -35.987 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -11.320 4.983 -34.827 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -10.482 2.050 -34.611 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -9.534 3.475 -34.236 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -10.856 2.076 -32.274 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -10.599 3.805 -32.151 1.00 0.00 H new ATOM 258 N ASP A 184 -14.407 2.691 -35.928 1.00 0.00 N ATOM 259 CA ASP A 184 -15.051 1.674 -36.768 1.00 0.00 C ATOM 260 C ASP A 184 -14.074 1.243 -37.878 1.00 0.00 C ATOM 261 O ASP A 184 -13.446 2.096 -38.517 1.00 0.00 O ATOM 262 CB ASP A 184 -16.352 2.224 -37.369 1.00 0.00 C ATOM 263 CG ASP A 184 -17.405 2.497 -36.290 1.00 0.00 C ATOM 264 OD1 ASP A 184 -17.929 1.511 -35.719 1.00 0.00 O ATOM 265 OD2 ASP A 184 -17.689 3.692 -36.035 1.00 0.00 O ATOM 0 H ASP A 184 -14.658 3.648 -36.177 1.00 0.00 H new ATOM 0 HA ASP A 184 -15.305 0.806 -36.160 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -16.141 3.145 -37.912 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -16.748 1.511 -38.092 1.00 0.00 H new ATOM 270 N LYS A 185 -13.933 -0.068 -38.115 1.00 0.00 N ATOM 271 CA LYS A 185 -13.006 -0.644 -39.102 1.00 0.00 C ATOM 272 C LYS A 185 -13.647 -1.805 -39.864 1.00 0.00 C ATOM 273 O LYS A 185 -14.622 -2.399 -39.404 1.00 0.00 O ATOM 274 CB LYS A 185 -11.735 -1.115 -38.373 1.00 0.00 C ATOM 275 CG LYS A 185 -10.842 0.036 -37.883 1.00 0.00 C ATOM 276 CD LYS A 185 -9.572 -0.513 -37.212 1.00 0.00 C ATOM 277 CE LYS A 185 -8.636 0.603 -36.733 1.00 0.00 C ATOM 278 NZ LYS A 185 -8.032 1.339 -37.864 1.00 0.00 N ATOM 0 H LYS A 185 -14.472 -0.775 -37.615 1.00 0.00 H new ATOM 0 HA LYS A 185 -12.752 0.121 -39.836 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -12.023 -1.729 -37.519 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -11.157 -1.752 -39.043 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -10.569 0.675 -38.723 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -11.394 0.656 -37.177 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -9.853 -1.137 -36.364 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -9.040 -1.153 -37.916 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -9.192 1.298 -36.103 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.846 0.175 -36.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -7.355 2.039 -37.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -7.537 0.671 -38.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.779 1.825 -38.400 1.00 0.00 H new ATOM 292 N PHE A 186 -13.078 -2.137 -41.022 1.00 0.00 N ATOM 293 CA PHE A 186 -13.547 -3.210 -41.903 1.00 0.00 C ATOM 294 C PHE A 186 -12.374 -3.893 -42.623 1.00 0.00 C ATOM 295 O PHE A 186 -11.628 -3.246 -43.366 1.00 0.00 O ATOM 296 CB PHE A 186 -14.549 -2.622 -42.912 1.00 0.00 C ATOM 297 CG PHE A 186 -15.051 -3.602 -43.959 1.00 0.00 C ATOM 298 CD1 PHE A 186 -15.876 -4.676 -43.580 1.00 0.00 C ATOM 299 CD2 PHE A 186 -14.702 -3.441 -45.314 1.00 0.00 C ATOM 300 CE1 PHE A 186 -16.333 -5.598 -44.539 1.00 0.00 C ATOM 301 CE2 PHE A 186 -15.180 -4.347 -46.279 1.00 0.00 C ATOM 302 CZ PHE A 186 -15.988 -5.431 -45.891 1.00 0.00 C ATOM 0 H PHE A 186 -12.256 -1.655 -41.385 1.00 0.00 H new ATOM 0 HA PHE A 186 -14.041 -3.976 -41.305 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -15.405 -2.228 -42.364 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -14.079 -1.779 -43.419 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -16.161 -4.794 -42.545 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -14.066 -2.621 -45.613 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -16.948 -6.433 -44.237 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -14.926 -4.210 -47.320 1.00 0.00 H new ATOM 0 HZ PHE A 186 -16.343 -6.134 -46.631 1.00 0.00 H new ATOM 312 N CYS A 187 -12.230 -5.205 -42.420 1.00 0.00 N ATOM 313 CA CYS A 187 -11.226 -6.047 -43.063 1.00 0.00 C ATOM 314 C CYS A 187 -11.783 -6.501 -44.427 1.00 0.00 C ATOM 315 O CYS A 187 -12.469 -7.521 -44.545 1.00 0.00 O ATOM 316 CB CYS A 187 -10.857 -7.210 -42.123 1.00 0.00 C ATOM 317 SG CYS A 187 -9.266 -7.956 -42.605 1.00 0.00 S ATOM 0 H CYS A 187 -12.831 -5.725 -41.781 1.00 0.00 H new ATOM 0 HA CYS A 187 -10.299 -5.506 -43.253 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -10.797 -6.848 -41.096 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -11.641 -7.967 -42.149 1.00 0.00 H new ATOM 0 HG CYS A 187 -9.437 -9.221 -42.851 1.00 0.00 H new ATOM 322 N SER A 188 -11.554 -5.694 -45.469 1.00 0.00 N ATOM 323 CA SER A 188 -12.074 -5.938 -46.826 1.00 0.00 C ATOM 324 C SER A 188 -11.598 -7.259 -47.460 1.00 0.00 C ATOM 325 O SER A 188 -12.231 -7.763 -48.391 1.00 0.00 O ATOM 326 CB SER A 188 -11.727 -4.747 -47.730 1.00 0.00 C ATOM 327 OG SER A 188 -12.520 -4.732 -48.907 1.00 0.00 O ATOM 0 H SER A 188 -10.997 -4.843 -45.397 1.00 0.00 H new ATOM 0 HA SER A 188 -13.155 -6.040 -46.729 1.00 0.00 H new ATOM 0 HB2 SER A 188 -11.875 -3.818 -47.180 1.00 0.00 H new ATOM 0 HB3 SER A 188 -10.673 -4.792 -48.002 1.00 0.00 H new ATOM 0 HG SER A 188 -12.273 -3.960 -49.458 1.00 0.00 H new ATOM 333 N LEU A 189 -10.504 -7.839 -46.955 1.00 0.00 N ATOM 334 CA LEU A 189 -9.933 -9.106 -47.426 1.00 0.00 C ATOM 335 C LEU A 189 -10.600 -10.338 -46.766 1.00 0.00 C ATOM 336 O LEU A 189 -10.510 -11.441 -47.314 1.00 0.00 O ATOM 337 CB LEU A 189 -8.412 -9.108 -47.167 1.00 0.00 C ATOM 338 CG LEU A 189 -7.575 -8.182 -48.078 1.00 0.00 C ATOM 339 CD1 LEU A 189 -7.738 -6.684 -47.797 1.00 0.00 C ATOM 340 CD2 LEU A 189 -6.091 -8.511 -47.905 1.00 0.00 C ATOM 0 H LEU A 189 -9.976 -7.428 -46.185 1.00 0.00 H new ATOM 0 HA LEU A 189 -10.127 -9.184 -48.496 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -8.238 -8.820 -46.130 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -8.044 -10.128 -47.281 1.00 0.00 H new ATOM 0 HG LEU A 189 -7.942 -8.368 -49.087 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -7.113 -6.115 -48.485 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -8.781 -6.399 -47.934 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -7.436 -6.471 -46.772 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -5.497 -7.860 -48.546 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -5.803 -8.357 -46.865 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -5.914 -9.551 -48.180 1.00 0.00 H new ATOM 352 N CYS A 190 -11.277 -10.146 -45.625 1.00 0.00 N ATOM 353 CA CYS A 190 -11.935 -11.182 -44.814 1.00 0.00 C ATOM 354 C CYS A 190 -13.465 -11.000 -44.687 1.00 0.00 C ATOM 355 O CYS A 190 -14.156 -11.912 -44.221 1.00 0.00 O ATOM 356 CB CYS A 190 -11.310 -11.139 -43.404 1.00 0.00 C ATOM 357 SG CYS A 190 -9.517 -11.459 -43.395 1.00 0.00 S ATOM 0 H CYS A 190 -11.386 -9.216 -45.221 1.00 0.00 H new ATOM 0 HA CYS A 190 -11.781 -12.138 -45.314 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -11.499 -10.161 -42.961 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.806 -11.876 -42.773 1.00 0.00 H new ATOM 0 HG CYS A 190 -9.304 -12.734 -43.259 1.00 0.00 H new ATOM 362 N HIS A 191 -13.991 -9.831 -45.075 1.00 0.00 N ATOM 363 CA HIS A 191 -15.398 -9.418 -44.958 1.00 0.00 C ATOM 364 C HIS A 191 -15.884 -9.453 -43.493 1.00 0.00 C ATOM 365 O HIS A 191 -16.850 -10.136 -43.143 1.00 0.00 O ATOM 366 CB HIS A 191 -16.276 -10.176 -45.973 1.00 0.00 C ATOM 367 CG HIS A 191 -17.581 -9.476 -46.263 1.00 0.00 C ATOM 368 ND1 HIS A 191 -18.735 -9.547 -45.504 1.00 0.00 N ATOM 369 CD2 HIS A 191 -17.833 -8.645 -47.321 1.00 0.00 C ATOM 370 CE1 HIS A 191 -19.670 -8.773 -46.085 1.00 0.00 C ATOM 371 NE2 HIS A 191 -19.141 -8.215 -47.193 1.00 0.00 N ATOM 0 H HIS A 191 -13.415 -9.106 -45.503 1.00 0.00 H new ATOM 0 HA HIS A 191 -15.493 -8.368 -45.236 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -15.722 -10.299 -46.903 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -16.483 -11.175 -45.591 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -17.142 -8.376 -48.106 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -20.677 -8.623 -45.724 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -19.625 -7.582 -47.830 1.00 0.00 H new ATOM 380 N ALA A 192 -15.182 -8.710 -42.631 1.00 0.00 N ATOM 381 CA ALA A 192 -15.436 -8.594 -41.190 1.00 0.00 C ATOM 382 C ALA A 192 -15.384 -7.119 -40.741 1.00 0.00 C ATOM 383 O ALA A 192 -14.566 -6.351 -41.245 1.00 0.00 O ATOM 384 CB ALA A 192 -14.396 -9.449 -40.450 1.00 0.00 C ATOM 0 H ALA A 192 -14.386 -8.148 -42.931 1.00 0.00 H new ATOM 0 HA ALA A 192 -16.436 -8.957 -40.953 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.565 -9.378 -39.376 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -14.489 -10.488 -40.764 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -13.395 -9.088 -40.684 1.00 0.00 H new ATOM 390 N THR A 193 -16.246 -6.723 -39.796 1.00 0.00 N ATOM 391 CA THR A 193 -16.378 -5.333 -39.297 1.00 0.00 C ATOM 392 C THR A 193 -16.120 -5.259 -37.789 1.00 0.00 C ATOM 393 O THR A 193 -16.500 -6.177 -37.056 1.00 0.00 O ATOM 394 CB THR A 193 -17.789 -4.781 -39.596 1.00 0.00 C ATOM 395 OG1 THR A 193 -18.186 -5.061 -40.925 1.00 0.00 O ATOM 396 CG2 THR A 193 -17.893 -3.263 -39.442 1.00 0.00 C ATOM 0 H THR A 193 -16.890 -7.370 -39.341 1.00 0.00 H new ATOM 0 HA THR A 193 -15.632 -4.729 -39.813 1.00 0.00 H new ATOM 0 HB THR A 193 -18.429 -5.276 -38.866 1.00 0.00 H new ATOM 0 HG1 THR A 193 -19.084 -4.700 -41.081 1.00 0.00 H new ATOM 0 HG21 THR A 193 -18.910 -2.943 -39.667 1.00 0.00 H new ATOM 0 HG22 THR A 193 -17.643 -2.983 -38.419 1.00 0.00 H new ATOM 0 HG23 THR A 193 -17.200 -2.779 -40.130 1.00 0.00 H new ATOM 404 N PHE A 194 -15.500 -4.172 -37.310 1.00 0.00 N ATOM 405 CA PHE A 194 -15.148 -3.970 -35.896 1.00 0.00 C ATOM 406 C PHE A 194 -15.517 -2.555 -35.428 1.00 0.00 C ATOM 407 O PHE A 194 -15.564 -1.619 -36.228 1.00 0.00 O ATOM 408 CB PHE A 194 -13.639 -4.227 -35.682 1.00 0.00 C ATOM 409 CG PHE A 194 -13.037 -5.302 -36.573 1.00 0.00 C ATOM 410 CD1 PHE A 194 -13.458 -6.640 -36.462 1.00 0.00 C ATOM 411 CD2 PHE A 194 -12.125 -4.942 -37.585 1.00 0.00 C ATOM 412 CE1 PHE A 194 -13.015 -7.598 -37.391 1.00 0.00 C ATOM 413 CE2 PHE A 194 -11.676 -5.900 -38.506 1.00 0.00 C ATOM 414 CZ PHE A 194 -12.139 -7.222 -38.424 1.00 0.00 C ATOM 0 H PHE A 194 -15.223 -3.392 -37.906 1.00 0.00 H new ATOM 0 HA PHE A 194 -15.720 -4.681 -35.300 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -13.100 -3.294 -35.849 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -13.478 -4.507 -34.641 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -14.122 -6.932 -35.662 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -11.770 -3.924 -37.652 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -13.348 -8.622 -37.311 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -10.974 -5.620 -39.278 1.00 0.00 H new ATOM 0 HZ PHE A 194 -11.822 -7.951 -39.155 1.00 0.00 H new ATOM 424 N ASN A 195 -15.772 -2.405 -34.127 1.00 0.00 N ATOM 425 CA ASN A 195 -16.172 -1.149 -33.476 1.00 0.00 C ATOM 426 C ASN A 195 -15.504 -0.939 -32.097 1.00 0.00 C ATOM 427 O ASN A 195 -15.985 -0.155 -31.281 1.00 0.00 O ATOM 428 CB ASN A 195 -17.713 -1.108 -33.397 1.00 0.00 C ATOM 429 CG ASN A 195 -18.316 -2.091 -32.397 1.00 0.00 C ATOM 430 OD1 ASN A 195 -17.827 -3.191 -32.173 1.00 0.00 O ATOM 431 ND2 ASN A 195 -19.413 -1.733 -31.766 1.00 0.00 N ATOM 0 H ASN A 195 -15.704 -3.182 -33.470 1.00 0.00 H new ATOM 0 HA ASN A 195 -15.817 -0.314 -34.080 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -18.025 -0.098 -33.130 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -18.122 -1.317 -34.386 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -19.848 -2.369 -31.098 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -19.829 -0.819 -31.945 1.00 0.00 H new ATOM 438 N ASP A 196 -14.396 -1.638 -31.827 1.00 0.00 N ATOM 439 CA ASP A 196 -13.605 -1.569 -30.590 1.00 0.00 C ATOM 440 C ASP A 196 -12.119 -1.849 -30.893 1.00 0.00 C ATOM 441 O ASP A 196 -11.822 -2.571 -31.854 1.00 0.00 O ATOM 442 CB ASP A 196 -14.148 -2.580 -29.563 1.00 0.00 C ATOM 443 CG ASP A 196 -15.369 -2.046 -28.806 1.00 0.00 C ATOM 444 OD1 ASP A 196 -15.190 -1.075 -28.032 1.00 0.00 O ATOM 445 OD2 ASP A 196 -16.469 -2.626 -28.968 1.00 0.00 O ATOM 0 H ASP A 196 -14.006 -2.300 -32.497 1.00 0.00 H new ATOM 0 HA ASP A 196 -13.687 -0.567 -30.170 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -14.417 -3.504 -30.074 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -13.362 -2.827 -28.850 1.00 0.00 H new ATOM 450 N PRO A 197 -11.174 -1.309 -30.094 1.00 0.00 N ATOM 451 CA PRO A 197 -9.740 -1.468 -30.347 1.00 0.00 C ATOM 452 C PRO A 197 -9.279 -2.924 -30.269 1.00 0.00 C ATOM 453 O PRO A 197 -8.571 -3.418 -31.147 1.00 0.00 O ATOM 454 CB PRO A 197 -9.027 -0.626 -29.275 1.00 0.00 C ATOM 455 CG PRO A 197 -10.070 -0.403 -28.180 1.00 0.00 C ATOM 456 CD PRO A 197 -11.402 -0.478 -28.917 1.00 0.00 C ATOM 0 HA PRO A 197 -9.504 -1.142 -31.360 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -8.151 -1.145 -28.885 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.679 0.322 -29.686 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -10.001 -1.164 -27.402 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -9.937 0.563 -27.693 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -12.175 -0.909 -28.280 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -11.744 0.516 -29.204 1.00 0.00 H new ATOM 464 N VAL A 198 -9.692 -3.616 -29.206 1.00 0.00 N ATOM 465 CA VAL A 198 -9.321 -5.011 -28.944 1.00 0.00 C ATOM 466 C VAL A 198 -10.011 -5.954 -29.930 1.00 0.00 C ATOM 467 O VAL A 198 -9.379 -6.894 -30.397 1.00 0.00 O ATOM 468 CB VAL A 198 -9.598 -5.360 -27.469 1.00 0.00 C ATOM 469 CG1 VAL A 198 -9.253 -6.815 -27.131 1.00 0.00 C ATOM 470 CG2 VAL A 198 -8.751 -4.449 -26.562 1.00 0.00 C ATOM 0 H VAL A 198 -10.302 -3.219 -28.492 1.00 0.00 H new ATOM 0 HA VAL A 198 -8.251 -5.141 -29.106 1.00 0.00 H new ATOM 0 HB VAL A 198 -10.665 -5.214 -27.304 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -9.468 -7.005 -26.079 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -9.851 -7.484 -27.750 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -8.195 -6.992 -27.323 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -8.945 -4.694 -25.518 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -7.694 -4.600 -26.780 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -9.014 -3.407 -26.745 1.00 0.00 H new ATOM 480 N MET A 199 -11.263 -5.684 -30.323 1.00 0.00 N ATOM 481 CA MET A 199 -11.973 -6.483 -31.335 1.00 0.00 C ATOM 482 C MET A 199 -11.231 -6.445 -32.681 1.00 0.00 C ATOM 483 O MET A 199 -10.981 -7.490 -33.286 1.00 0.00 O ATOM 484 CB MET A 199 -13.414 -5.965 -31.477 1.00 0.00 C ATOM 485 CG MET A 199 -14.259 -6.788 -32.457 1.00 0.00 C ATOM 486 SD MET A 199 -14.485 -8.531 -32.006 1.00 0.00 S ATOM 487 CE MET A 199 -15.410 -9.096 -33.460 1.00 0.00 C ATOM 0 H MET A 199 -11.812 -4.909 -29.951 1.00 0.00 H new ATOM 0 HA MET A 199 -12.005 -7.524 -31.012 1.00 0.00 H new ATOM 0 HB2 MET A 199 -13.894 -5.973 -30.498 1.00 0.00 H new ATOM 0 HB3 MET A 199 -13.389 -4.928 -31.811 1.00 0.00 H new ATOM 0 HG2 MET A 199 -15.240 -6.322 -32.546 1.00 0.00 H new ATOM 0 HG3 MET A 199 -13.793 -6.741 -33.441 1.00 0.00 H new ATOM 0 HE1 MET A 199 -15.638 -10.157 -33.356 1.00 0.00 H new ATOM 0 HE2 MET A 199 -16.339 -8.531 -33.543 1.00 0.00 H new ATOM 0 HE3 MET A 199 -14.810 -8.940 -34.356 1.00 0.00 H new ATOM 497 N ALA A 200 -10.825 -5.246 -33.117 1.00 0.00 N ATOM 498 CA ALA A 200 -10.030 -5.061 -34.330 1.00 0.00 C ATOM 499 C ALA A 200 -8.689 -5.807 -34.229 1.00 0.00 C ATOM 500 O ALA A 200 -8.353 -6.622 -35.090 1.00 0.00 O ATOM 501 CB ALA A 200 -9.794 -3.559 -34.536 1.00 0.00 C ATOM 0 H ALA A 200 -11.042 -4.375 -32.633 1.00 0.00 H new ATOM 0 HA ALA A 200 -10.570 -5.473 -35.183 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -9.202 -3.404 -35.438 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -10.753 -3.051 -34.640 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -9.260 -3.153 -33.677 1.00 0.00 H new ATOM 507 N GLN A 201 -7.934 -5.548 -33.154 1.00 0.00 N ATOM 508 CA GLN A 201 -6.627 -6.156 -32.919 1.00 0.00 C ATOM 509 C GLN A 201 -6.679 -7.695 -32.886 1.00 0.00 C ATOM 510 O GLN A 201 -5.828 -8.348 -33.490 1.00 0.00 O ATOM 511 CB GLN A 201 -6.035 -5.581 -31.620 1.00 0.00 C ATOM 512 CG GLN A 201 -4.586 -6.031 -31.375 1.00 0.00 C ATOM 513 CD GLN A 201 -3.979 -5.379 -30.132 1.00 0.00 C ATOM 514 OE1 GLN A 201 -4.569 -5.332 -29.060 1.00 0.00 O ATOM 515 NE2 GLN A 201 -2.775 -4.849 -30.217 1.00 0.00 N ATOM 0 H GLN A 201 -8.220 -4.903 -32.418 1.00 0.00 H new ATOM 0 HA GLN A 201 -5.979 -5.907 -33.759 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -6.070 -4.492 -31.661 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -6.654 -5.889 -30.777 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -4.558 -7.115 -31.264 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -3.979 -5.784 -32.246 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -2.266 -4.878 -31.101 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -2.352 -4.410 -29.399 1.00 0.00 H new ATOM 524 N GLN A 202 -7.683 -8.278 -32.217 1.00 0.00 N ATOM 525 CA GLN A 202 -7.877 -9.728 -32.112 1.00 0.00 C ATOM 526 C GLN A 202 -8.128 -10.376 -33.479 1.00 0.00 C ATOM 527 O GLN A 202 -7.603 -11.461 -33.735 1.00 0.00 O ATOM 528 CB GLN A 202 -9.029 -10.046 -31.140 1.00 0.00 C ATOM 529 CG GLN A 202 -8.624 -9.906 -29.662 1.00 0.00 C ATOM 530 CD GLN A 202 -7.670 -11.009 -29.204 1.00 0.00 C ATOM 531 OE1 GLN A 202 -6.456 -10.857 -29.190 1.00 0.00 O ATOM 532 NE2 GLN A 202 -8.173 -12.163 -28.815 1.00 0.00 N ATOM 0 H GLN A 202 -8.397 -7.742 -31.724 1.00 0.00 H new ATOM 0 HA GLN A 202 -6.954 -10.154 -31.719 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -9.866 -9.379 -31.346 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -9.379 -11.062 -31.320 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -8.151 -8.936 -29.510 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -9.520 -9.925 -29.041 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -9.183 -12.307 -28.820 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -7.553 -12.912 -28.509 1.00 0.00 H new ATOM 541 N HIS A 203 -8.873 -9.719 -34.377 1.00 0.00 N ATOM 542 CA HIS A 203 -9.088 -10.245 -35.730 1.00 0.00 C ATOM 543 C HIS A 203 -7.757 -10.336 -36.493 1.00 0.00 C ATOM 544 O HIS A 203 -7.423 -11.397 -37.018 1.00 0.00 O ATOM 545 CB HIS A 203 -10.101 -9.391 -36.506 1.00 0.00 C ATOM 546 CG HIS A 203 -10.354 -9.927 -37.898 1.00 0.00 C ATOM 547 ND1 HIS A 203 -11.335 -10.824 -38.266 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.627 -9.649 -39.029 1.00 0.00 C ATOM 549 CE1 HIS A 203 -11.191 -11.084 -39.580 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.152 -10.399 -40.089 1.00 0.00 N ATOM 0 H HIS A 203 -9.334 -8.828 -34.193 1.00 0.00 H new ATOM 0 HA HIS A 203 -9.502 -11.249 -35.636 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -11.041 -9.356 -35.956 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -9.734 -8.367 -36.574 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.792 -8.967 -39.091 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -11.823 -11.751 -40.147 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -9.815 -10.421 -41.051 1.00 0.00 H new ATOM 558 N TYR A 204 -6.973 -9.250 -36.514 1.00 0.00 N ATOM 559 CA TYR A 204 -5.681 -9.167 -37.213 1.00 0.00 C ATOM 560 C TYR A 204 -4.605 -10.182 -36.761 1.00 0.00 C ATOM 561 O TYR A 204 -3.585 -10.325 -37.440 1.00 0.00 O ATOM 562 CB TYR A 204 -5.151 -7.723 -37.145 1.00 0.00 C ATOM 563 CG TYR A 204 -6.093 -6.642 -37.663 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.869 -6.857 -38.822 1.00 0.00 C ATOM 565 CD2 TYR A 204 -6.184 -5.406 -36.990 1.00 0.00 C ATOM 566 CE1 TYR A 204 -7.760 -5.868 -39.279 1.00 0.00 C ATOM 567 CE2 TYR A 204 -7.064 -4.407 -37.451 1.00 0.00 C ATOM 568 CZ TYR A 204 -7.862 -4.638 -38.593 1.00 0.00 C ATOM 569 OH TYR A 204 -8.708 -3.667 -39.036 1.00 0.00 O ATOM 0 H TYR A 204 -7.224 -8.385 -36.035 1.00 0.00 H new ATOM 0 HA TYR A 204 -5.887 -9.453 -38.244 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -4.904 -7.496 -36.108 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -4.222 -7.671 -37.713 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -6.778 -7.788 -39.362 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -5.576 -5.224 -36.116 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.366 -6.050 -40.154 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -7.128 -3.463 -36.930 1.00 0.00 H new ATOM 0 HH TYR A 204 -9.474 -4.081 -39.485 1.00 0.00 H new ATOM 579 N VAL A 205 -4.824 -10.911 -35.657 1.00 0.00 N ATOM 580 CA VAL A 205 -3.920 -11.958 -35.131 1.00 0.00 C ATOM 581 C VAL A 205 -4.610 -13.327 -34.987 1.00 0.00 C ATOM 582 O VAL A 205 -3.998 -14.279 -34.500 1.00 0.00 O ATOM 583 CB VAL A 205 -3.237 -11.530 -33.812 1.00 0.00 C ATOM 584 CG1 VAL A 205 -2.473 -10.209 -33.972 1.00 0.00 C ATOM 585 CG2 VAL A 205 -4.213 -11.399 -32.637 1.00 0.00 C ATOM 0 H VAL A 205 -5.659 -10.789 -35.084 1.00 0.00 H new ATOM 0 HA VAL A 205 -3.138 -12.079 -35.881 1.00 0.00 H new ATOM 0 HB VAL A 205 -2.539 -12.335 -33.582 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -2.007 -9.941 -33.024 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -1.703 -10.324 -34.735 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -3.166 -9.422 -34.271 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -3.668 -11.096 -31.743 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -4.968 -10.649 -32.873 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -4.698 -12.359 -32.458 1.00 0.00 H new ATOM 595 N GLY A 206 -5.870 -13.456 -35.420 1.00 0.00 N ATOM 596 CA GLY A 206 -6.642 -14.701 -35.366 1.00 0.00 C ATOM 597 C GLY A 206 -6.366 -15.608 -36.568 1.00 0.00 C ATOM 598 O GLY A 206 -6.065 -15.134 -37.666 1.00 0.00 O ATOM 0 H GLY A 206 -6.392 -12.680 -35.827 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -6.401 -15.236 -34.447 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -7.706 -14.465 -35.328 1.00 0.00 H new ATOM 602 N LYS A 207 -6.464 -16.932 -36.385 1.00 0.00 N ATOM 603 CA LYS A 207 -6.202 -17.944 -37.434 1.00 0.00 C ATOM 604 C LYS A 207 -6.987 -17.697 -38.730 1.00 0.00 C ATOM 605 O LYS A 207 -6.441 -17.865 -39.821 1.00 0.00 O ATOM 606 CB LYS A 207 -6.478 -19.344 -36.848 1.00 0.00 C ATOM 607 CG LYS A 207 -6.086 -20.519 -37.764 1.00 0.00 C ATOM 608 CD LYS A 207 -4.597 -20.588 -38.153 1.00 0.00 C ATOM 609 CE LYS A 207 -3.635 -20.628 -36.956 1.00 0.00 C ATOM 610 NZ LYS A 207 -3.838 -21.833 -36.123 1.00 0.00 N ATOM 0 H LYS A 207 -6.732 -17.343 -35.491 1.00 0.00 H new ATOM 0 HA LYS A 207 -5.155 -17.868 -37.729 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -5.938 -19.441 -35.906 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -7.540 -19.422 -36.616 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -6.357 -21.450 -37.267 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -6.680 -20.460 -38.676 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -4.434 -21.475 -38.766 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -4.354 -19.724 -38.771 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -2.607 -20.605 -37.316 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -3.779 -19.737 -36.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -3.169 -21.821 -35.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -4.812 -21.842 -35.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -3.676 -22.684 -36.698 1.00 0.00 H new ATOM 624 N LYS A 208 -8.246 -17.258 -38.620 1.00 0.00 N ATOM 625 CA LYS A 208 -9.121 -16.939 -39.764 1.00 0.00 C ATOM 626 C LYS A 208 -8.564 -15.824 -40.658 1.00 0.00 C ATOM 627 O LYS A 208 -8.670 -15.938 -41.876 1.00 0.00 O ATOM 628 CB LYS A 208 -10.538 -16.592 -39.276 1.00 0.00 C ATOM 629 CG LYS A 208 -11.248 -17.813 -38.669 1.00 0.00 C ATOM 630 CD LYS A 208 -12.694 -17.479 -38.280 1.00 0.00 C ATOM 631 CE LYS A 208 -13.385 -18.720 -37.705 1.00 0.00 C ATOM 632 NZ LYS A 208 -14.788 -18.430 -37.342 1.00 0.00 N ATOM 0 H LYS A 208 -8.698 -17.110 -37.718 1.00 0.00 H new ATOM 0 HA LYS A 208 -9.164 -17.834 -40.384 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -10.482 -15.797 -38.532 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -11.125 -16.207 -40.110 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -11.242 -18.634 -39.386 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -10.702 -18.154 -37.790 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -12.704 -16.674 -37.545 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -13.240 -17.121 -39.153 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -13.355 -19.528 -38.436 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -12.843 -19.066 -36.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -15.231 -19.288 -36.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -14.813 -17.675 -36.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -15.309 -18.122 -38.188 1.00 0.00 H new ATOM 646 N HIS A 209 -7.929 -14.794 -40.090 1.00 0.00 N ATOM 647 CA HIS A 209 -7.323 -13.695 -40.861 1.00 0.00 C ATOM 648 C HIS A 209 -6.155 -14.198 -41.715 1.00 0.00 C ATOM 649 O HIS A 209 -6.094 -13.922 -42.913 1.00 0.00 O ATOM 650 CB HIS A 209 -6.899 -12.575 -39.902 1.00 0.00 C ATOM 651 CG HIS A 209 -6.284 -11.365 -40.571 1.00 0.00 C ATOM 652 ND1 HIS A 209 -6.980 -10.369 -41.267 1.00 0.00 N ATOM 653 CD2 HIS A 209 -4.954 -11.049 -40.561 1.00 0.00 C ATOM 654 CE1 HIS A 209 -6.052 -9.486 -41.670 1.00 0.00 C ATOM 655 NE2 HIS A 209 -4.828 -9.865 -41.257 1.00 0.00 N ATOM 0 H HIS A 209 -7.819 -14.695 -39.081 1.00 0.00 H new ATOM 0 HA HIS A 209 -8.060 -13.290 -41.555 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -7.771 -12.254 -39.333 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -6.183 -12.980 -39.187 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -4.159 -11.615 -40.099 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.259 -8.596 -42.245 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -3.957 -9.363 -41.429 1.00 0.00 H new