USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 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 29 MET CE :methyl 164:sc= 0 (180deg=-0.109) USER MOD Set 1.2: A 52 CYS SG : rot -92:sc=-0.00845 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.45) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -151:sc= 1.94 USER MOD Single : A 43 THR OG1 : rot 170:sc= -0.0194 USER MOD Single : A 47 SER OG : rot 180:sc= 0.002 USER MOD Single : A 49 GLN : amide:sc= -0.0814 X(o=-0.081,f=-0.31) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 297 N ALA A 22 45.079 2.357 8.060 1.00 0.00 N ATOM 298 CA ALA A 22 45.334 3.280 9.152 1.00 0.00 C ATOM 299 C ALA A 22 46.631 4.043 8.877 1.00 0.00 C ATOM 300 O ALA A 22 46.708 5.248 9.114 1.00 0.00 O ATOM 301 CB ALA A 22 45.381 2.508 10.473 1.00 0.00 C ATOM 0 HA ALA A 22 44.531 4.013 9.230 1.00 0.00 H new ATOM 0 HB1 ALA A 22 45.572 3.201 11.293 1.00 0.00 H new ATOM 0 HB2 ALA A 22 44.426 2.008 10.636 1.00 0.00 H new ATOM 0 HB3 ALA A 22 46.178 1.765 10.432 1.00 0.00 H new ATOM 307 N LEU A 23 47.618 3.311 8.382 1.00 0.00 N ATOM 308 CA LEU A 23 48.907 3.904 8.072 1.00 0.00 C ATOM 309 C LEU A 23 48.759 4.837 6.868 1.00 0.00 C ATOM 310 O LEU A 23 49.061 6.026 6.958 1.00 0.00 O ATOM 311 CB LEU A 23 49.965 2.816 7.880 1.00 0.00 C ATOM 312 CG LEU A 23 51.161 3.190 7.001 1.00 0.00 C ATOM 313 CD1 LEU A 23 51.921 4.381 7.587 1.00 0.00 C ATOM 314 CD2 LEU A 23 52.073 1.983 6.774 1.00 0.00 C ATOM 0 H LEU A 23 47.551 2.312 8.188 1.00 0.00 H new ATOM 0 HA LEU A 23 49.256 4.513 8.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 50.338 2.523 8.861 1.00 0.00 H new ATOM 0 HB3 LEU A 23 49.482 1.940 7.448 1.00 0.00 H new ATOM 0 HG LEU A 23 50.785 3.497 6.025 1.00 0.00 H new ATOM 0 HD11 LEU A 23 52.766 4.626 6.943 1.00 0.00 H new ATOM 0 HD12 LEU A 23 51.254 5.241 7.654 1.00 0.00 H new ATOM 0 HD13 LEU A 23 52.285 4.126 8.582 1.00 0.00 H new ATOM 0 HD21 LEU A 23 52.915 2.276 6.147 1.00 0.00 H new ATOM 0 HD22 LEU A 23 52.444 1.622 7.733 1.00 0.00 H new ATOM 0 HD23 LEU A 23 51.511 1.190 6.280 1.00 0.00 H new ATOM 326 N ASP A 24 48.294 4.262 5.768 1.00 0.00 N ATOM 327 CA ASP A 24 48.102 5.027 4.548 1.00 0.00 C ATOM 328 C ASP A 24 47.461 6.373 4.890 1.00 0.00 C ATOM 329 O ASP A 24 47.812 7.398 4.308 1.00 0.00 O ATOM 330 CB ASP A 24 47.172 4.293 3.579 1.00 0.00 C ATOM 331 CG ASP A 24 46.989 4.972 2.220 1.00 0.00 C ATOM 332 OD1 ASP A 24 46.642 6.173 2.228 1.00 0.00 O ATOM 333 OD2 ASP A 24 47.200 4.275 1.204 1.00 0.00 O ATOM 0 H ASP A 24 48.045 3.275 5.697 1.00 0.00 H new ATOM 0 HA ASP A 24 49.076 5.164 4.079 1.00 0.00 H new ATOM 0 HB2 ASP A 24 47.561 3.288 3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 24 46.194 4.185 4.049 1.00 0.00 H new ATOM 338 N VAL A 25 46.532 6.327 5.834 1.00 0.00 N ATOM 339 CA VAL A 25 45.839 7.531 6.261 1.00 0.00 C ATOM 340 C VAL A 25 46.865 8.570 6.718 1.00 0.00 C ATOM 341 O VAL A 25 46.964 9.648 6.135 1.00 0.00 O ATOM 342 CB VAL A 25 44.813 7.188 7.343 1.00 0.00 C ATOM 343 CG1 VAL A 25 44.112 8.448 7.853 1.00 0.00 C ATOM 344 CG2 VAL A 25 43.798 6.165 6.830 1.00 0.00 C ATOM 0 H VAL A 25 46.243 5.475 6.315 1.00 0.00 H new ATOM 0 HA VAL A 25 45.283 7.967 5.431 1.00 0.00 H new ATOM 0 HB VAL A 25 45.346 6.740 8.181 1.00 0.00 H new ATOM 0 HG11 VAL A 25 43.388 8.176 8.621 1.00 0.00 H new ATOM 0 HG12 VAL A 25 44.850 9.129 8.275 1.00 0.00 H new ATOM 0 HG13 VAL A 25 43.597 8.938 7.026 1.00 0.00 H new ATOM 0 HG21 VAL A 25 43.080 5.938 7.618 1.00 0.00 H new ATOM 0 HG22 VAL A 25 43.273 6.575 5.967 1.00 0.00 H new ATOM 0 HG23 VAL A 25 44.317 5.252 6.539 1.00 0.00 H new ATOM 354 N LEU A 26 47.603 8.209 7.758 1.00 0.00 N ATOM 355 CA LEU A 26 48.617 9.096 8.301 1.00 0.00 C ATOM 356 C LEU A 26 49.504 9.606 7.162 1.00 0.00 C ATOM 357 O LEU A 26 49.890 10.774 7.147 1.00 0.00 O ATOM 358 CB LEU A 26 49.394 8.401 9.421 1.00 0.00 C ATOM 359 CG LEU A 26 48.686 8.316 10.775 1.00 0.00 C ATOM 360 CD1 LEU A 26 48.968 6.976 11.457 1.00 0.00 C ATOM 361 CD2 LEU A 26 49.061 9.502 11.665 1.00 0.00 C ATOM 0 H LEU A 26 47.518 7.313 8.239 1.00 0.00 H new ATOM 0 HA LEU A 26 48.153 9.969 8.761 1.00 0.00 H new ATOM 0 HB2 LEU A 26 49.635 7.389 9.095 1.00 0.00 H new ATOM 0 HB3 LEU A 26 50.340 8.925 9.560 1.00 0.00 H new ATOM 0 HG LEU A 26 47.611 8.370 10.603 1.00 0.00 H new ATOM 0 HD11 LEU A 26 48.453 6.941 12.417 1.00 0.00 H new ATOM 0 HD12 LEU A 26 48.611 6.163 10.824 1.00 0.00 H new ATOM 0 HD13 LEU A 26 50.041 6.867 11.616 1.00 0.00 H new ATOM 0 HD21 LEU A 26 48.544 9.417 12.621 1.00 0.00 H new ATOM 0 HD22 LEU A 26 50.138 9.504 11.833 1.00 0.00 H new ATOM 0 HD23 LEU A 26 48.768 10.431 11.176 1.00 0.00 H new ATOM 373 N LEU A 27 49.801 8.705 6.237 1.00 0.00 N ATOM 374 CA LEU A 27 50.634 9.049 5.098 1.00 0.00 C ATOM 375 C LEU A 27 49.964 10.170 4.301 1.00 0.00 C ATOM 376 O LEU A 27 50.634 11.087 3.829 1.00 0.00 O ATOM 377 CB LEU A 27 50.944 7.804 4.265 1.00 0.00 C ATOM 378 CG LEU A 27 51.837 6.756 4.933 1.00 0.00 C ATOM 379 CD1 LEU A 27 51.968 5.508 4.057 1.00 0.00 C ATOM 380 CD2 LEU A 27 53.201 7.348 5.294 1.00 0.00 C ATOM 0 H LEU A 27 49.479 7.737 6.253 1.00 0.00 H new ATOM 0 HA LEU A 27 51.599 9.428 5.434 1.00 0.00 H new ATOM 0 HB2 LEU A 27 50.001 7.329 3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 27 51.421 8.121 3.337 1.00 0.00 H new ATOM 0 HG LEU A 27 51.363 6.447 5.865 1.00 0.00 H new ATOM 0 HD11 LEU A 27 52.608 4.779 4.555 1.00 0.00 H new ATOM 0 HD12 LEU A 27 50.982 5.073 3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 27 52.408 5.781 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 27 53.816 6.583 5.767 1.00 0.00 H new ATOM 0 HD22 LEU A 27 53.695 7.702 4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 27 53.065 8.181 5.983 1.00 0.00 H new ATOM 392 N SER A 28 48.650 10.060 4.176 1.00 0.00 N ATOM 393 CA SER A 28 47.881 11.053 3.445 1.00 0.00 C ATOM 394 C SER A 28 47.881 12.380 4.207 1.00 0.00 C ATOM 395 O SER A 28 47.853 13.449 3.599 1.00 0.00 O ATOM 396 CB SER A 28 46.447 10.576 3.210 1.00 0.00 C ATOM 397 OG SER A 28 45.708 11.486 2.399 1.00 0.00 O ATOM 0 H SER A 28 48.098 9.298 4.569 1.00 0.00 H new ATOM 0 HA SER A 28 48.350 11.200 2.472 1.00 0.00 H new ATOM 0 HB2 SER A 28 46.464 9.596 2.732 1.00 0.00 H new ATOM 0 HB3 SER A 28 45.944 10.454 4.169 1.00 0.00 H new ATOM 0 HG SER A 28 44.798 11.145 2.271 1.00 0.00 H new ATOM 403 N MET A 29 47.913 12.268 5.527 1.00 0.00 N ATOM 404 CA MET A 29 47.917 13.445 6.378 1.00 0.00 C ATOM 405 C MET A 29 49.208 14.246 6.200 1.00 0.00 C ATOM 406 O MET A 29 49.238 15.449 6.458 1.00 0.00 O ATOM 407 CB MET A 29 47.778 13.018 7.841 1.00 0.00 C ATOM 408 CG MET A 29 46.308 12.815 8.215 1.00 0.00 C ATOM 409 SD MET A 29 45.990 13.501 9.832 1.00 0.00 S ATOM 410 CE MET A 29 45.904 11.999 10.794 1.00 0.00 C ATOM 0 H MET A 29 47.936 11.380 6.028 1.00 0.00 H new ATOM 0 HA MET A 29 47.077 14.079 6.094 1.00 0.00 H new ATOM 0 HB2 MET A 29 48.331 12.093 8.008 1.00 0.00 H new ATOM 0 HB3 MET A 29 48.221 13.775 8.488 1.00 0.00 H new ATOM 0 HG2 MET A 29 45.666 13.294 7.475 1.00 0.00 H new ATOM 0 HG3 MET A 29 46.066 11.752 8.207 1.00 0.00 H new ATOM 0 HE1 MET A 29 45.995 12.240 11.853 1.00 0.00 H new ATOM 0 HE2 MET A 29 44.949 11.506 10.614 1.00 0.00 H new ATOM 0 HE3 MET A 29 46.716 11.333 10.502 1.00 0.00 H new ATOM 420 N GLY A 30 50.245 13.547 5.761 1.00 0.00 N ATOM 421 CA GLY A 30 51.536 14.178 5.546 1.00 0.00 C ATOM 422 C GLY A 30 52.577 13.647 6.534 1.00 0.00 C ATOM 423 O GLY A 30 53.532 14.346 6.869 1.00 0.00 O ATOM 0 H GLY A 30 50.217 12.550 5.548 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.870 13.992 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 30 51.440 15.258 5.658 1.00 0.00 H new ATOM 427 N PHE A 31 52.356 12.417 6.973 1.00 0.00 N ATOM 428 CA PHE A 31 53.263 11.785 7.915 1.00 0.00 C ATOM 429 C PHE A 31 54.061 10.666 7.243 1.00 0.00 C ATOM 430 O PHE A 31 53.548 9.975 6.364 1.00 0.00 O ATOM 431 CB PHE A 31 52.404 11.184 9.029 1.00 0.00 C ATOM 432 CG PHE A 31 51.813 12.220 9.987 1.00 0.00 C ATOM 433 CD1 PHE A 31 50.663 12.870 9.661 1.00 0.00 C ATOM 434 CD2 PHE A 31 52.437 12.492 11.164 1.00 0.00 C ATOM 435 CE1 PHE A 31 50.115 13.832 10.550 1.00 0.00 C ATOM 436 CE2 PHE A 31 51.889 13.454 12.053 1.00 0.00 C ATOM 437 CZ PHE A 31 50.739 14.103 11.728 1.00 0.00 C ATOM 0 H PHE A 31 51.562 11.841 6.694 1.00 0.00 H new ATOM 0 HA PHE A 31 53.971 12.520 8.298 1.00 0.00 H new ATOM 0 HB2 PHE A 31 51.591 10.614 8.579 1.00 0.00 H new ATOM 0 HB3 PHE A 31 53.009 10.480 9.600 1.00 0.00 H new ATOM 0 HD1 PHE A 31 50.167 12.654 8.726 1.00 0.00 H new ATOM 0 HD2 PHE A 31 53.350 11.976 11.423 1.00 0.00 H new ATOM 0 HE1 PHE A 31 49.203 14.349 10.291 1.00 0.00 H new ATOM 0 HE2 PHE A 31 52.386 13.670 12.987 1.00 0.00 H new ATOM 0 HZ PHE A 31 50.321 14.833 12.405 1.00 0.00 H new ATOM 447 N PRO A 32 55.336 10.518 7.693 1.00 0.00 N ATOM 448 CA PRO A 32 56.209 9.494 7.144 1.00 0.00 C ATOM 449 C PRO A 32 55.827 8.109 7.668 1.00 0.00 C ATOM 450 O PRO A 32 55.585 7.937 8.862 1.00 0.00 O ATOM 451 CB PRO A 32 57.612 9.916 7.549 1.00 0.00 C ATOM 452 CG PRO A 32 57.437 10.898 8.697 1.00 0.00 C ATOM 453 CD PRO A 32 55.977 11.318 8.732 1.00 0.00 C ATOM 0 HA PRO A 32 56.129 9.410 6.060 1.00 0.00 H new ATOM 0 HB2 PRO A 32 58.205 9.055 7.858 1.00 0.00 H new ATOM 0 HB3 PRO A 32 58.136 10.381 6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 32 57.724 10.436 9.642 1.00 0.00 H new ATOM 0 HG3 PRO A 32 58.081 11.766 8.558 1.00 0.00 H new ATOM 0 HD2 PRO A 32 55.533 11.127 9.709 1.00 0.00 H new ATOM 0 HD3 PRO A 32 55.867 12.384 8.535 1.00 0.00 H new ATOM 461 N ARG A 33 55.784 7.155 6.749 1.00 0.00 N ATOM 462 CA ARG A 33 55.435 5.790 7.103 1.00 0.00 C ATOM 463 C ARG A 33 56.065 5.412 8.445 1.00 0.00 C ATOM 464 O ARG A 33 55.405 4.828 9.303 1.00 0.00 O ATOM 465 CB ARG A 33 55.905 4.805 6.031 1.00 0.00 C ATOM 466 CG ARG A 33 55.848 3.365 6.546 1.00 0.00 C ATOM 467 CD ARG A 33 56.028 2.366 5.401 1.00 0.00 C ATOM 468 NE ARG A 33 55.313 1.108 5.710 1.00 0.00 N ATOM 469 CZ ARG A 33 55.551 -0.061 5.098 1.00 0.00 C ATOM 470 NH1 ARG A 33 56.485 -0.138 4.141 1.00 0.00 N ATOM 471 NH2 ARG A 33 54.853 -1.152 5.443 1.00 0.00 N ATOM 0 H ARG A 33 55.985 7.301 5.760 1.00 0.00 H new ATOM 0 HA ARG A 33 54.349 5.735 7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 33 55.280 4.902 5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 33 56.924 5.048 5.731 1.00 0.00 H new ATOM 0 HG2 ARG A 33 56.626 3.211 7.293 1.00 0.00 H new ATOM 0 HG3 ARG A 33 54.892 3.189 7.040 1.00 0.00 H new ATOM 0 HD2 ARG A 33 55.647 2.792 4.473 1.00 0.00 H new ATOM 0 HD3 ARG A 33 57.088 2.163 5.248 1.00 0.00 H new ATOM 0 HE ARG A 33 54.594 1.132 6.434 1.00 0.00 H new ATOM 0 HH11 ARG A 33 57.015 0.693 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 33 56.666 -1.027 3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 33 54.141 -1.093 6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 33 55.034 -2.041 4.978 1.00 0.00 H new ATOM 485 N ALA A 34 57.336 5.760 8.584 1.00 0.00 N ATOM 486 CA ALA A 34 58.063 5.464 9.807 1.00 0.00 C ATOM 487 C ALA A 34 57.262 5.972 11.007 1.00 0.00 C ATOM 488 O ALA A 34 56.847 5.187 11.858 1.00 0.00 O ATOM 489 CB ALA A 34 59.460 6.085 9.733 1.00 0.00 C ATOM 0 H ALA A 34 57.881 6.244 7.870 1.00 0.00 H new ATOM 0 HA ALA A 34 58.190 4.388 9.927 1.00 0.00 H new ATOM 0 HB1 ALA A 34 60.006 5.863 10.650 1.00 0.00 H new ATOM 0 HB2 ALA A 34 59.998 5.670 8.881 1.00 0.00 H new ATOM 0 HB3 ALA A 34 59.372 7.165 9.615 1.00 0.00 H new ATOM 495 N ARG A 35 57.069 7.282 11.038 1.00 0.00 N ATOM 496 CA ARG A 35 56.325 7.904 12.120 1.00 0.00 C ATOM 497 C ARG A 35 55.043 7.119 12.402 1.00 0.00 C ATOM 498 O ARG A 35 54.823 6.666 13.524 1.00 0.00 O ATOM 499 CB ARG A 35 55.964 9.352 11.779 1.00 0.00 C ATOM 500 CG ARG A 35 56.616 10.325 12.763 1.00 0.00 C ATOM 501 CD ARG A 35 57.958 10.830 12.227 1.00 0.00 C ATOM 502 NE ARG A 35 58.684 11.561 13.289 1.00 0.00 N ATOM 503 CZ ARG A 35 59.367 10.967 14.277 1.00 0.00 C ATOM 504 NH1 ARG A 35 59.422 9.630 14.345 1.00 0.00 N ATOM 505 NH2 ARG A 35 59.996 11.711 15.198 1.00 0.00 N ATOM 0 H ARG A 35 57.415 7.930 10.331 1.00 0.00 H new ATOM 0 HA ARG A 35 56.961 7.899 13.006 1.00 0.00 H new ATOM 0 HB2 ARG A 35 56.289 9.583 10.765 1.00 0.00 H new ATOM 0 HB3 ARG A 35 54.881 9.476 11.803 1.00 0.00 H new ATOM 0 HG2 ARG A 35 55.950 11.170 12.940 1.00 0.00 H new ATOM 0 HG3 ARG A 35 56.766 9.831 13.723 1.00 0.00 H new ATOM 0 HD2 ARG A 35 58.558 9.990 11.876 1.00 0.00 H new ATOM 0 HD3 ARG A 35 57.794 11.484 11.371 1.00 0.00 H new ATOM 0 HE ARG A 35 58.663 12.581 13.268 1.00 0.00 H new ATOM 0 HH11 ARG A 35 58.944 9.064 13.644 1.00 0.00 H new ATOM 0 HH12 ARG A 35 59.942 9.179 15.097 1.00 0.00 H new ATOM 0 HH21 ARG A 35 59.955 12.729 15.146 1.00 0.00 H new ATOM 0 HH22 ARG A 35 60.516 11.259 15.950 1.00 0.00 H new ATOM 519 N ALA A 36 54.230 6.982 11.365 1.00 0.00 N ATOM 520 CA ALA A 36 52.975 6.260 11.487 1.00 0.00 C ATOM 521 C ALA A 36 53.255 4.845 11.999 1.00 0.00 C ATOM 522 O ALA A 36 52.504 4.319 12.819 1.00 0.00 O ATOM 523 CB ALA A 36 52.252 6.260 10.139 1.00 0.00 C ATOM 0 H ALA A 36 54.416 7.359 10.436 1.00 0.00 H new ATOM 0 HA ALA A 36 52.319 6.749 12.208 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.311 5.718 10.231 1.00 0.00 H new ATOM 0 HB2 ALA A 36 52.051 7.287 9.834 1.00 0.00 H new ATOM 0 HB3 ALA A 36 52.878 5.775 9.390 1.00 0.00 H new ATOM 529 N GLN A 37 54.336 4.270 11.493 1.00 0.00 N ATOM 530 CA GLN A 37 54.723 2.926 11.888 1.00 0.00 C ATOM 531 C GLN A 37 55.059 2.888 13.381 1.00 0.00 C ATOM 532 O GLN A 37 54.360 2.245 14.162 1.00 0.00 O ATOM 533 CB GLN A 37 55.900 2.426 11.049 1.00 0.00 C ATOM 534 CG GLN A 37 55.411 1.763 9.760 1.00 0.00 C ATOM 535 CD GLN A 37 55.628 0.249 9.805 1.00 0.00 C ATOM 536 OE1 GLN A 37 55.550 -0.385 10.844 1.00 0.00 O ATOM 537 NE2 GLN A 37 55.906 -0.293 8.622 1.00 0.00 N ATOM 0 H GLN A 37 54.956 4.710 10.813 1.00 0.00 H new ATOM 0 HA GLN A 37 53.881 2.258 11.707 1.00 0.00 H new ATOM 0 HB2 GLN A 37 56.559 3.260 10.806 1.00 0.00 H new ATOM 0 HB3 GLN A 37 56.488 1.714 11.628 1.00 0.00 H new ATOM 0 HG2 GLN A 37 54.352 1.978 9.615 1.00 0.00 H new ATOM 0 HG3 GLN A 37 55.941 2.185 8.906 1.00 0.00 H new ATOM 0 HE21 GLN A 37 55.956 0.296 7.790 1.00 0.00 H new ATOM 0 HE22 GLN A 37 56.069 -1.297 8.547 1.00 0.00 H new ATOM 546 N LYS A 38 56.129 3.586 13.732 1.00 0.00 N ATOM 547 CA LYS A 38 56.566 3.640 15.117 1.00 0.00 C ATOM 548 C LYS A 38 55.350 3.842 16.023 1.00 0.00 C ATOM 549 O LYS A 38 55.192 3.141 17.021 1.00 0.00 O ATOM 550 CB LYS A 38 57.649 4.706 15.295 1.00 0.00 C ATOM 551 CG LYS A 38 58.387 4.520 16.623 1.00 0.00 C ATOM 552 CD LYS A 38 59.733 3.823 16.409 1.00 0.00 C ATOM 553 CE LYS A 38 60.887 4.823 16.495 1.00 0.00 C ATOM 554 NZ LYS A 38 61.999 4.264 17.296 1.00 0.00 N ATOM 0 H LYS A 38 56.706 4.119 13.081 1.00 0.00 H new ATOM 0 HA LYS A 38 57.028 2.697 15.408 1.00 0.00 H new ATOM 0 HB2 LYS A 38 58.359 4.650 14.469 1.00 0.00 H new ATOM 0 HB3 LYS A 38 57.198 5.698 15.261 1.00 0.00 H new ATOM 0 HG2 LYS A 38 58.546 5.490 17.094 1.00 0.00 H new ATOM 0 HG3 LYS A 38 57.773 3.932 17.305 1.00 0.00 H new ATOM 0 HD2 LYS A 38 59.866 3.043 17.159 1.00 0.00 H new ATOM 0 HD3 LYS A 38 59.743 3.334 15.435 1.00 0.00 H new ATOM 0 HE2 LYS A 38 61.240 5.067 15.493 1.00 0.00 H new ATOM 0 HE3 LYS A 38 60.538 5.752 16.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 62.774 4.956 17.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 61.663 4.053 18.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 62.343 3.390 16.850 1.00 0.00 H new ATOM 568 N ALA A 39 54.521 4.803 15.642 1.00 0.00 N ATOM 569 CA ALA A 39 53.324 5.106 16.408 1.00 0.00 C ATOM 570 C ALA A 39 52.409 3.880 16.423 1.00 0.00 C ATOM 571 O ALA A 39 52.112 3.335 17.484 1.00 0.00 O ATOM 572 CB ALA A 39 52.638 6.339 15.817 1.00 0.00 C ATOM 0 H ALA A 39 54.655 5.382 14.813 1.00 0.00 H new ATOM 0 HA ALA A 39 53.579 5.339 17.442 1.00 0.00 H new ATOM 0 HB1 ALA A 39 51.740 6.566 16.392 1.00 0.00 H new ATOM 0 HB2 ALA A 39 53.319 7.189 15.857 1.00 0.00 H new ATOM 0 HB3 ALA A 39 52.365 6.142 14.780 1.00 0.00 H new ATOM 578 N LEU A 40 51.987 3.482 15.231 1.00 0.00 N ATOM 579 CA LEU A 40 51.112 2.330 15.093 1.00 0.00 C ATOM 580 C LEU A 40 51.578 1.225 16.043 1.00 0.00 C ATOM 581 O LEU A 40 50.823 0.786 16.909 1.00 0.00 O ATOM 582 CB LEU A 40 51.032 1.891 13.630 1.00 0.00 C ATOM 583 CG LEU A 40 50.145 2.745 12.721 1.00 0.00 C ATOM 584 CD1 LEU A 40 50.640 2.700 11.274 1.00 0.00 C ATOM 585 CD2 LEU A 40 48.678 2.330 12.839 1.00 0.00 C ATOM 0 H LEU A 40 52.235 3.937 14.352 1.00 0.00 H new ATOM 0 HA LEU A 40 50.093 2.588 15.380 1.00 0.00 H new ATOM 0 HB2 LEU A 40 52.041 1.884 13.218 1.00 0.00 H new ATOM 0 HB3 LEU A 40 50.668 0.864 13.599 1.00 0.00 H new ATOM 0 HG LEU A 40 50.213 3.781 13.052 1.00 0.00 H new ATOM 0 HD11 LEU A 40 49.993 3.315 10.649 1.00 0.00 H new ATOM 0 HD12 LEU A 40 51.660 3.082 11.226 1.00 0.00 H new ATOM 0 HD13 LEU A 40 50.621 1.671 10.915 1.00 0.00 H new ATOM 0 HD21 LEU A 40 48.070 2.953 12.183 1.00 0.00 H new ATOM 0 HD22 LEU A 40 48.571 1.285 12.549 1.00 0.00 H new ATOM 0 HD23 LEU A 40 48.346 2.456 13.869 1.00 0.00 H new ATOM 597 N ALA A 41 52.820 0.805 15.847 1.00 0.00 N ATOM 598 CA ALA A 41 53.395 -0.241 16.675 1.00 0.00 C ATOM 599 C ALA A 41 53.088 0.051 18.145 1.00 0.00 C ATOM 600 O ALA A 41 52.400 -0.725 18.806 1.00 0.00 O ATOM 601 CB ALA A 41 54.897 -0.340 16.402 1.00 0.00 C ATOM 0 H ALA A 41 53.443 1.170 15.127 1.00 0.00 H new ATOM 0 HA ALA A 41 52.955 -1.208 16.432 1.00 0.00 H new ATOM 0 HB1 ALA A 41 55.329 -1.125 17.023 1.00 0.00 H new ATOM 0 HB2 ALA A 41 55.061 -0.578 15.351 1.00 0.00 H new ATOM 0 HB3 ALA A 41 55.373 0.612 16.637 1.00 0.00 H new ATOM 607 N SER A 42 53.613 1.174 18.615 1.00 0.00 N ATOM 608 CA SER A 42 53.404 1.578 19.995 1.00 0.00 C ATOM 609 C SER A 42 51.951 1.322 20.400 1.00 0.00 C ATOM 610 O SER A 42 51.688 0.593 21.356 1.00 0.00 O ATOM 611 CB SER A 42 53.759 3.052 20.197 1.00 0.00 C ATOM 612 OG SER A 42 55.167 3.255 20.283 1.00 0.00 O ATOM 0 H SER A 42 54.183 1.816 18.064 1.00 0.00 H new ATOM 0 HA SER A 42 54.062 0.984 20.629 1.00 0.00 H new ATOM 0 HB2 SER A 42 53.358 3.638 19.370 1.00 0.00 H new ATOM 0 HB3 SER A 42 53.284 3.418 21.107 1.00 0.00 H new ATOM 0 HG SER A 42 55.351 4.039 20.841 1.00 0.00 H new ATOM 618 N THR A 43 51.045 1.936 19.654 1.00 0.00 N ATOM 619 CA THR A 43 49.625 1.784 19.923 1.00 0.00 C ATOM 620 C THR A 43 49.054 0.607 19.129 1.00 0.00 C ATOM 621 O THR A 43 47.895 0.635 18.718 1.00 0.00 O ATOM 622 CB THR A 43 48.939 3.116 19.613 1.00 0.00 C ATOM 623 OG1 THR A 43 48.853 3.139 18.191 1.00 0.00 O ATOM 624 CG2 THR A 43 49.819 4.320 19.953 1.00 0.00 C ATOM 0 H THR A 43 51.267 2.540 18.863 1.00 0.00 H new ATOM 0 HA THR A 43 49.445 1.546 20.971 1.00 0.00 H new ATOM 0 HB THR A 43 48.004 3.181 20.169 1.00 0.00 H new ATOM 0 HG1 THR A 43 48.282 3.884 17.910 1.00 0.00 H new ATOM 0 HG21 THR A 43 49.285 5.240 19.714 1.00 0.00 H new ATOM 0 HG22 THR A 43 50.060 4.306 21.016 1.00 0.00 H new ATOM 0 HG23 THR A 43 50.740 4.273 19.372 1.00 0.00 H new ATOM 632 N GLY A 44 49.895 -0.399 18.937 1.00 0.00 N ATOM 633 CA GLY A 44 49.489 -1.583 18.199 1.00 0.00 C ATOM 634 C GLY A 44 49.154 -1.236 16.747 1.00 0.00 C ATOM 635 O GLY A 44 49.996 -1.378 15.861 1.00 0.00 O ATOM 0 H GLY A 44 50.856 -0.418 19.280 1.00 0.00 H new ATOM 0 HA2 GLY A 44 50.288 -2.324 18.225 1.00 0.00 H new ATOM 0 HA3 GLY A 44 48.621 -2.035 18.678 1.00 0.00 H new ATOM 639 N GLY A 45 47.924 -0.788 16.548 1.00 0.00 N ATOM 640 CA GLY A 45 47.468 -0.420 15.218 1.00 0.00 C ATOM 641 C GLY A 45 45.952 -0.586 15.093 1.00 0.00 C ATOM 642 O GLY A 45 45.474 -1.341 14.248 1.00 0.00 O ATOM 0 H GLY A 45 47.229 -0.671 17.285 1.00 0.00 H new ATOM 0 HA2 GLY A 45 47.743 0.614 15.008 1.00 0.00 H new ATOM 0 HA3 GLY A 45 47.968 -1.040 14.474 1.00 0.00 H new ATOM 646 N ARG A 46 45.237 0.133 15.946 1.00 0.00 N ATOM 647 CA ARG A 46 43.786 0.075 15.942 1.00 0.00 C ATOM 648 C ARG A 46 43.204 1.377 15.388 1.00 0.00 C ATOM 649 O ARG A 46 42.443 1.359 14.422 1.00 0.00 O ATOM 650 CB ARG A 46 43.239 -0.160 17.352 1.00 0.00 C ATOM 651 CG ARG A 46 41.958 -0.996 17.311 1.00 0.00 C ATOM 652 CD ARG A 46 40.830 -0.307 18.081 1.00 0.00 C ATOM 653 NE ARG A 46 40.188 -1.268 19.006 1.00 0.00 N ATOM 654 CZ ARG A 46 39.500 -2.347 18.609 1.00 0.00 C ATOM 655 NH1 ARG A 46 39.360 -2.610 17.302 1.00 0.00 N ATOM 656 NH2 ARG A 46 38.951 -3.164 19.519 1.00 0.00 N ATOM 0 H ARG A 46 45.637 0.759 16.645 1.00 0.00 H new ATOM 0 HA ARG A 46 43.490 -0.759 15.306 1.00 0.00 H new ATOM 0 HB2 ARG A 46 43.990 -0.668 17.957 1.00 0.00 H new ATOM 0 HB3 ARG A 46 43.037 0.798 17.832 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.654 -1.152 16.276 1.00 0.00 H new ATOM 0 HG3 ARG A 46 42.148 -1.980 17.740 1.00 0.00 H new ATOM 0 HD2 ARG A 46 41.226 0.540 18.641 1.00 0.00 H new ATOM 0 HD3 ARG A 46 40.091 0.088 17.384 1.00 0.00 H new ATOM 0 HE ARG A 46 40.275 -1.098 20.008 1.00 0.00 H new ATOM 0 HH11 ARG A 46 39.777 -1.989 16.609 1.00 0.00 H new ATOM 0 HH12 ARG A 46 38.836 -3.432 17.000 1.00 0.00 H new ATOM 0 HH21 ARG A 46 39.057 -2.964 20.514 1.00 0.00 H new ATOM 0 HH22 ARG A 46 38.427 -3.985 19.217 1.00 0.00 H new ATOM 670 N SER A 47 43.585 2.475 16.023 1.00 0.00 N ATOM 671 CA SER A 47 43.110 3.784 15.606 1.00 0.00 C ATOM 672 C SER A 47 44.296 4.674 15.228 1.00 0.00 C ATOM 673 O SER A 47 45.382 4.539 15.789 1.00 0.00 O ATOM 674 CB SER A 47 42.279 4.446 16.707 1.00 0.00 C ATOM 675 OG SER A 47 41.736 5.695 16.288 1.00 0.00 O ATOM 0 H SER A 47 44.217 2.486 16.823 1.00 0.00 H new ATOM 0 HA SER A 47 42.469 3.653 14.734 1.00 0.00 H new ATOM 0 HB2 SER A 47 41.469 3.779 17.000 1.00 0.00 H new ATOM 0 HB3 SER A 47 42.901 4.599 17.589 1.00 0.00 H new ATOM 0 HG SER A 47 41.211 6.085 17.018 1.00 0.00 H new ATOM 681 N VAL A 48 44.047 5.565 14.279 1.00 0.00 N ATOM 682 CA VAL A 48 45.081 6.477 13.820 1.00 0.00 C ATOM 683 C VAL A 48 45.126 7.697 14.743 1.00 0.00 C ATOM 684 O VAL A 48 46.142 8.386 14.818 1.00 0.00 O ATOM 685 CB VAL A 48 44.840 6.846 12.355 1.00 0.00 C ATOM 686 CG1 VAL A 48 44.922 5.609 11.458 1.00 0.00 C ATOM 687 CG2 VAL A 48 43.498 7.560 12.182 1.00 0.00 C ATOM 0 H VAL A 48 43.145 5.675 13.816 1.00 0.00 H new ATOM 0 HA VAL A 48 46.059 5.998 13.865 1.00 0.00 H new ATOM 0 HB VAL A 48 45.627 7.535 12.050 1.00 0.00 H new ATOM 0 HG11 VAL A 48 44.747 5.899 10.422 1.00 0.00 H new ATOM 0 HG12 VAL A 48 45.911 5.160 11.547 1.00 0.00 H new ATOM 0 HG13 VAL A 48 44.166 4.886 11.765 1.00 0.00 H new ATOM 0 HG21 VAL A 48 43.352 7.811 11.131 1.00 0.00 H new ATOM 0 HG22 VAL A 48 42.692 6.905 12.514 1.00 0.00 H new ATOM 0 HG23 VAL A 48 43.492 8.473 12.777 1.00 0.00 H new ATOM 697 N GLN A 49 44.012 7.926 15.423 1.00 0.00 N ATOM 698 CA GLN A 49 43.911 9.050 16.338 1.00 0.00 C ATOM 699 C GLN A 49 44.843 8.845 17.535 1.00 0.00 C ATOM 700 O GLN A 49 45.637 9.724 17.865 1.00 0.00 O ATOM 701 CB GLN A 49 42.466 9.256 16.797 1.00 0.00 C ATOM 702 CG GLN A 49 42.291 10.624 17.458 1.00 0.00 C ATOM 703 CD GLN A 49 42.286 10.501 18.983 1.00 0.00 C ATOM 704 OE1 GLN A 49 41.606 9.669 19.562 1.00 0.00 O ATOM 705 NE2 GLN A 49 43.079 11.373 19.599 1.00 0.00 N ATOM 0 H GLN A 49 43.171 7.352 15.358 1.00 0.00 H new ATOM 0 HA GLN A 49 44.221 9.952 15.810 1.00 0.00 H new ATOM 0 HB2 GLN A 49 41.794 9.172 15.943 1.00 0.00 H new ATOM 0 HB3 GLN A 49 42.188 8.470 17.500 1.00 0.00 H new ATOM 0 HG2 GLN A 49 43.097 11.288 17.146 1.00 0.00 H new ATOM 0 HG3 GLN A 49 41.358 11.077 17.123 1.00 0.00 H new ATOM 0 HE21 GLN A 49 43.621 12.043 19.054 1.00 0.00 H new ATOM 0 HE22 GLN A 49 43.145 11.372 20.617 1.00 0.00 H new ATOM 714 N THR A 50 44.714 7.679 18.152 1.00 0.00 N ATOM 715 CA THR A 50 45.534 7.348 19.304 1.00 0.00 C ATOM 716 C THR A 50 47.018 7.487 18.960 1.00 0.00 C ATOM 717 O THR A 50 47.768 8.140 19.683 1.00 0.00 O ATOM 718 CB THR A 50 45.148 5.943 19.771 1.00 0.00 C ATOM 719 OG1 THR A 50 43.953 6.143 20.522 1.00 0.00 O ATOM 720 CG2 THR A 50 46.136 5.372 20.790 1.00 0.00 C ATOM 0 H THR A 50 44.054 6.952 17.875 1.00 0.00 H new ATOM 0 HA THR A 50 45.357 8.040 20.127 1.00 0.00 H new ATOM 0 HB THR A 50 45.090 5.278 18.909 1.00 0.00 H new ATOM 0 HG1 THR A 50 43.632 5.282 20.861 1.00 0.00 H new ATOM 0 HG21 THR A 50 45.815 4.374 21.088 1.00 0.00 H new ATOM 0 HG22 THR A 50 47.128 5.316 20.343 1.00 0.00 H new ATOM 0 HG23 THR A 50 46.169 6.019 21.666 1.00 0.00 H new ATOM 728 N ALA A 51 47.398 6.861 17.855 1.00 0.00 N ATOM 729 CA ALA A 51 48.779 6.907 17.407 1.00 0.00 C ATOM 730 C ALA A 51 49.244 8.364 17.348 1.00 0.00 C ATOM 731 O ALA A 51 50.328 8.693 17.827 1.00 0.00 O ATOM 732 CB ALA A 51 48.901 6.202 16.054 1.00 0.00 C ATOM 0 H ALA A 51 46.773 6.320 17.257 1.00 0.00 H new ATOM 0 HA ALA A 51 49.427 6.382 18.109 1.00 0.00 H new ATOM 0 HB1 ALA A 51 49.937 6.237 15.718 1.00 0.00 H new ATOM 0 HB2 ALA A 51 48.587 5.163 16.155 1.00 0.00 H new ATOM 0 HB3 ALA A 51 48.266 6.704 15.324 1.00 0.00 H new ATOM 738 N CYS A 52 48.401 9.197 16.757 1.00 0.00 N ATOM 739 CA CYS A 52 48.711 10.611 16.629 1.00 0.00 C ATOM 740 C CYS A 52 49.153 11.131 17.999 1.00 0.00 C ATOM 741 O CYS A 52 50.249 11.672 18.137 1.00 0.00 O ATOM 742 CB CYS A 52 47.526 11.403 16.073 1.00 0.00 C ATOM 743 SG CYS A 52 47.767 11.717 14.286 1.00 0.00 S ATOM 0 H CYS A 52 47.503 8.920 16.361 1.00 0.00 H new ATOM 0 HA CYS A 52 49.520 10.745 15.911 1.00 0.00 H new ATOM 0 HB2 CYS A 52 46.601 10.849 16.232 1.00 0.00 H new ATOM 0 HB3 CYS A 52 47.427 12.348 16.607 1.00 0.00 H new ATOM 0 HG CYS A 52 48.365 12.860 14.123 1.00 0.00 H new ATOM 749 N ASP A 53 48.277 10.949 18.976 1.00 0.00 N ATOM 750 CA ASP A 53 48.563 11.393 20.329 1.00 0.00 C ATOM 751 C ASP A 53 49.969 10.939 20.724 1.00 0.00 C ATOM 752 O ASP A 53 50.764 11.733 21.227 1.00 0.00 O ATOM 753 CB ASP A 53 47.573 10.789 21.328 1.00 0.00 C ATOM 754 CG ASP A 53 47.697 11.314 22.759 1.00 0.00 C ATOM 755 OD1 ASP A 53 48.706 10.961 23.408 1.00 0.00 O ATOM 756 OD2 ASP A 53 46.781 12.057 23.173 1.00 0.00 O ATOM 0 H ASP A 53 47.369 10.500 18.857 1.00 0.00 H new ATOM 0 HA ASP A 53 48.481 12.480 20.351 1.00 0.00 H new ATOM 0 HB2 ASP A 53 46.560 10.980 20.973 1.00 0.00 H new ATOM 0 HB3 ASP A 53 47.707 9.707 21.341 1.00 0.00 H new ATOM 761 N TRP A 54 50.234 9.664 20.482 1.00 0.00 N ATOM 762 CA TRP A 54 51.531 9.094 20.806 1.00 0.00 C ATOM 763 C TRP A 54 52.600 9.898 20.062 1.00 0.00 C ATOM 764 O TRP A 54 53.534 10.412 20.675 1.00 0.00 O ATOM 765 CB TRP A 54 51.572 7.600 20.479 1.00 0.00 C ATOM 766 CG TRP A 54 52.870 6.906 20.897 1.00 0.00 C ATOM 767 CD1 TRP A 54 53.121 6.240 22.032 1.00 0.00 C ATOM 768 CD2 TRP A 54 54.092 6.838 20.132 1.00 0.00 C ATOM 769 NE1 TRP A 54 54.410 5.748 22.055 1.00 0.00 N ATOM 770 CE2 TRP A 54 55.019 6.123 20.863 1.00 0.00 C ATOM 771 CE3 TRP A 54 54.404 7.362 18.865 1.00 0.00 C ATOM 772 CZ2 TRP A 54 56.320 5.868 20.411 1.00 0.00 C ATOM 773 CZ3 TRP A 54 55.707 7.098 18.428 1.00 0.00 C ATOM 774 CH2 TRP A 54 56.653 6.380 19.152 1.00 0.00 C ATOM 0 H TRP A 54 49.573 9.009 20.065 1.00 0.00 H new ATOM 0 HA TRP A 54 51.725 9.162 21.876 1.00 0.00 H new ATOM 0 HB2 TRP A 54 50.734 7.108 20.972 1.00 0.00 H new ATOM 0 HB3 TRP A 54 51.432 7.470 19.406 1.00 0.00 H new ATOM 0 HD1 TRP A 54 52.405 6.105 22.829 1.00 0.00 H new ATOM 0 HE1 TRP A 54 54.837 5.209 22.808 1.00 0.00 H new ATOM 0 HE3 TRP A 54 53.694 7.924 18.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 57.028 5.306 21.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 55.999 7.479 17.460 1.00 0.00 H new ATOM 0 HH2 TRP A 54 57.640 6.218 18.744 1.00 0.00 H new ATOM 785 N LEU A 55 52.426 9.982 18.751 1.00 0.00 N ATOM 786 CA LEU A 55 53.364 10.714 17.917 1.00 0.00 C ATOM 787 C LEU A 55 53.758 12.014 18.622 1.00 0.00 C ATOM 788 O LEU A 55 54.903 12.172 19.044 1.00 0.00 O ATOM 789 CB LEU A 55 52.784 10.925 16.517 1.00 0.00 C ATOM 790 CG LEU A 55 53.074 9.822 15.498 1.00 0.00 C ATOM 791 CD1 LEU A 55 51.871 9.592 14.581 1.00 0.00 C ATOM 792 CD2 LEU A 55 54.347 10.127 14.707 1.00 0.00 C ATOM 0 H LEU A 55 51.649 9.555 18.246 1.00 0.00 H new ATOM 0 HA LEU A 55 54.278 10.138 17.774 1.00 0.00 H new ATOM 0 HB2 LEU A 55 51.703 11.035 16.606 1.00 0.00 H new ATOM 0 HB3 LEU A 55 53.169 11.866 16.124 1.00 0.00 H new ATOM 0 HG LEU A 55 53.247 8.893 16.041 1.00 0.00 H new ATOM 0 HD11 LEU A 55 52.104 8.803 13.866 1.00 0.00 H new ATOM 0 HD12 LEU A 55 51.009 9.297 15.179 1.00 0.00 H new ATOM 0 HD13 LEU A 55 51.642 10.512 14.044 1.00 0.00 H new ATOM 0 HD21 LEU A 55 54.530 9.327 13.990 1.00 0.00 H new ATOM 0 HD22 LEU A 55 54.228 11.071 14.175 1.00 0.00 H new ATOM 0 HD23 LEU A 55 55.192 10.201 15.392 1.00 0.00 H new ATOM 804 N PHE A 56 52.789 12.911 18.726 1.00 0.00 N ATOM 805 CA PHE A 56 53.021 14.192 19.372 1.00 0.00 C ATOM 806 C PHE A 56 53.619 14.002 20.768 1.00 0.00 C ATOM 807 O PHE A 56 54.680 14.544 21.071 1.00 0.00 O ATOM 808 CB PHE A 56 51.661 14.880 19.502 1.00 0.00 C ATOM 809 CG PHE A 56 50.851 14.908 18.205 1.00 0.00 C ATOM 810 CD1 PHE A 56 51.444 15.286 17.041 1.00 0.00 C ATOM 811 CD2 PHE A 56 49.538 14.555 18.215 1.00 0.00 C ATOM 812 CE1 PHE A 56 50.693 15.312 15.836 1.00 0.00 C ATOM 813 CE2 PHE A 56 48.786 14.580 17.011 1.00 0.00 C ATOM 814 CZ PHE A 56 49.379 14.958 15.847 1.00 0.00 C ATOM 0 H PHE A 56 51.841 12.776 18.374 1.00 0.00 H new ATOM 0 HA PHE A 56 53.722 14.784 18.783 1.00 0.00 H new ATOM 0 HB2 PHE A 56 51.080 14.370 20.270 1.00 0.00 H new ATOM 0 HB3 PHE A 56 51.814 15.903 19.845 1.00 0.00 H new ATOM 0 HD1 PHE A 56 52.487 15.567 17.033 1.00 0.00 H new ATOM 0 HD2 PHE A 56 49.067 14.255 19.139 1.00 0.00 H new ATOM 0 HE1 PHE A 56 51.164 15.612 14.912 1.00 0.00 H new ATOM 0 HE2 PHE A 56 47.743 14.299 17.020 1.00 0.00 H new ATOM 0 HZ PHE A 56 48.807 14.977 14.931 1.00 0.00 H new