USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 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 Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.305 K(o=-0.3,f=-2.4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 162:sc= 0.646 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0527 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.4!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 297 N ALA A 22 39.438 3.142 -12.718 1.00 0.00 N ATOM 298 CA ALA A 22 40.322 2.385 -11.848 1.00 0.00 C ATOM 299 C ALA A 22 41.357 3.330 -11.234 1.00 0.00 C ATOM 300 O ALA A 22 41.769 3.146 -10.090 1.00 0.00 O ATOM 301 CB ALA A 22 40.969 1.248 -12.641 1.00 0.00 C ATOM 0 HA ALA A 22 39.761 1.933 -11.030 1.00 0.00 H new ATOM 0 HB1 ALA A 22 41.632 0.680 -11.988 1.00 0.00 H new ATOM 0 HB2 ALA A 22 40.193 0.589 -13.032 1.00 0.00 H new ATOM 0 HB3 ALA A 22 41.543 1.663 -13.469 1.00 0.00 H new ATOM 307 N LEU A 23 41.747 4.322 -12.022 1.00 0.00 N ATOM 308 CA LEU A 23 42.726 5.296 -11.571 1.00 0.00 C ATOM 309 C LEU A 23 42.035 6.331 -10.680 1.00 0.00 C ATOM 310 O LEU A 23 42.442 6.544 -9.539 1.00 0.00 O ATOM 311 CB LEU A 23 43.464 5.906 -12.763 1.00 0.00 C ATOM 312 CG LEU A 23 44.074 7.291 -12.538 1.00 0.00 C ATOM 313 CD1 LEU A 23 45.041 7.278 -11.353 1.00 0.00 C ATOM 314 CD2 LEU A 23 44.739 7.812 -13.814 1.00 0.00 C ATOM 0 H LEU A 23 41.402 4.472 -12.970 1.00 0.00 H new ATOM 0 HA LEU A 23 43.493 4.813 -10.965 1.00 0.00 H new ATOM 0 HB2 LEU A 23 44.261 5.224 -13.059 1.00 0.00 H new ATOM 0 HB3 LEU A 23 42.770 5.968 -13.601 1.00 0.00 H new ATOM 0 HG LEU A 23 43.269 7.982 -12.289 1.00 0.00 H new ATOM 0 HD11 LEU A 23 45.461 8.274 -11.215 1.00 0.00 H new ATOM 0 HD12 LEU A 23 44.507 6.981 -10.451 1.00 0.00 H new ATOM 0 HD13 LEU A 23 45.846 6.569 -11.548 1.00 0.00 H new ATOM 0 HD21 LEU A 23 45.164 8.798 -13.626 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.531 7.127 -14.117 1.00 0.00 H new ATOM 0 HD23 LEU A 23 43.996 7.883 -14.609 1.00 0.00 H new ATOM 326 N ASP A 24 41.002 6.948 -11.236 1.00 0.00 N ATOM 327 CA ASP A 24 40.252 7.955 -10.506 1.00 0.00 C ATOM 328 C ASP A 24 39.844 7.394 -9.143 1.00 0.00 C ATOM 329 O ASP A 24 39.742 8.136 -8.167 1.00 0.00 O ATOM 330 CB ASP A 24 38.977 8.344 -11.258 1.00 0.00 C ATOM 331 CG ASP A 24 38.460 9.754 -10.968 1.00 0.00 C ATOM 332 OD1 ASP A 24 38.147 10.012 -9.785 1.00 0.00 O ATOM 333 OD2 ASP A 24 38.389 10.543 -11.935 1.00 0.00 O ATOM 0 H ASP A 24 40.667 6.770 -12.183 1.00 0.00 H new ATOM 0 HA ASP A 24 40.888 8.833 -10.394 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.163 8.254 -12.328 1.00 0.00 H new ATOM 0 HB3 ASP A 24 38.194 7.628 -11.009 1.00 0.00 H new ATOM 338 N VAL A 25 39.621 6.088 -9.119 1.00 0.00 N ATOM 339 CA VAL A 25 39.227 5.418 -7.891 1.00 0.00 C ATOM 340 C VAL A 25 40.340 5.570 -6.853 1.00 0.00 C ATOM 341 O VAL A 25 40.107 6.077 -5.757 1.00 0.00 O ATOM 342 CB VAL A 25 38.875 3.958 -8.181 1.00 0.00 C ATOM 343 CG1 VAL A 25 38.533 3.210 -6.891 1.00 0.00 C ATOM 344 CG2 VAL A 25 37.730 3.861 -9.192 1.00 0.00 C ATOM 0 H VAL A 25 39.706 5.476 -9.930 1.00 0.00 H new ATOM 0 HA VAL A 25 38.330 5.878 -7.476 1.00 0.00 H new ATOM 0 HB VAL A 25 39.752 3.483 -8.621 1.00 0.00 H new ATOM 0 HG11 VAL A 25 38.287 2.174 -7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 25 39.390 3.236 -6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 25 37.679 3.686 -6.410 1.00 0.00 H new ATOM 0 HG21 VAL A 25 37.499 2.813 -9.381 1.00 0.00 H new ATOM 0 HG22 VAL A 25 36.848 4.360 -8.792 1.00 0.00 H new ATOM 0 HG23 VAL A 25 38.027 4.341 -10.125 1.00 0.00 H new ATOM 354 N LEU A 26 41.527 5.120 -7.234 1.00 0.00 N ATOM 355 CA LEU A 26 42.677 5.199 -6.349 1.00 0.00 C ATOM 356 C LEU A 26 42.856 6.644 -5.881 1.00 0.00 C ATOM 357 O LEU A 26 43.194 6.888 -4.724 1.00 0.00 O ATOM 358 CB LEU A 26 43.917 4.614 -7.029 1.00 0.00 C ATOM 359 CG LEU A 26 44.053 3.091 -6.979 1.00 0.00 C ATOM 360 CD1 LEU A 26 44.845 2.572 -8.181 1.00 0.00 C ATOM 361 CD2 LEU A 26 44.665 2.639 -5.651 1.00 0.00 C ATOM 0 H LEU A 26 41.717 4.699 -8.144 1.00 0.00 H new ATOM 0 HA LEU A 26 42.515 4.593 -5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 26 43.915 4.925 -8.074 1.00 0.00 H new ATOM 0 HB3 LEU A 26 44.801 5.053 -6.568 1.00 0.00 H new ATOM 0 HG LEU A 26 43.055 2.656 -7.039 1.00 0.00 H new ATOM 0 HD11 LEU A 26 44.927 1.487 -8.121 1.00 0.00 H new ATOM 0 HD12 LEU A 26 44.331 2.847 -9.102 1.00 0.00 H new ATOM 0 HD13 LEU A 26 45.842 3.012 -8.177 1.00 0.00 H new ATOM 0 HD21 LEU A 26 44.751 1.552 -5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 26 45.654 3.082 -5.537 1.00 0.00 H new ATOM 0 HD23 LEU A 26 44.026 2.960 -4.828 1.00 0.00 H new ATOM 373 N LEU A 27 42.621 7.565 -6.804 1.00 0.00 N ATOM 374 CA LEU A 27 42.753 8.980 -6.500 1.00 0.00 C ATOM 375 C LEU A 27 41.785 9.347 -5.373 1.00 0.00 C ATOM 376 O LEU A 27 42.119 10.146 -4.499 1.00 0.00 O ATOM 377 CB LEU A 27 42.569 9.819 -7.766 1.00 0.00 C ATOM 378 CG LEU A 27 43.546 9.532 -8.909 1.00 0.00 C ATOM 379 CD1 LEU A 27 43.158 10.308 -10.169 1.00 0.00 C ATOM 380 CD2 LEU A 27 44.988 9.815 -8.482 1.00 0.00 C ATOM 0 H LEU A 27 42.340 7.359 -7.763 1.00 0.00 H new ATOM 0 HA LEU A 27 43.759 9.201 -6.142 1.00 0.00 H new ATOM 0 HB2 LEU A 27 41.555 9.667 -8.135 1.00 0.00 H new ATOM 0 HB3 LEU A 27 42.655 10.872 -7.496 1.00 0.00 H new ATOM 0 HG LEU A 27 43.485 8.471 -9.153 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.868 10.086 -10.966 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.156 10.014 -10.483 1.00 0.00 H new ATOM 0 HD13 LEU A 27 43.173 11.377 -9.957 1.00 0.00 H new ATOM 0 HD21 LEU A 27 45.662 9.603 -9.312 1.00 0.00 H new ATOM 0 HD22 LEU A 27 45.084 10.862 -8.195 1.00 0.00 H new ATOM 0 HD23 LEU A 27 45.247 9.182 -7.634 1.00 0.00 H new ATOM 392 N SER A 28 40.605 8.747 -5.430 1.00 0.00 N ATOM 393 CA SER A 28 39.587 9.001 -4.425 1.00 0.00 C ATOM 394 C SER A 28 40.035 8.442 -3.073 1.00 0.00 C ATOM 395 O SER A 28 39.736 9.019 -2.029 1.00 0.00 O ATOM 396 CB SER A 28 38.246 8.389 -4.834 1.00 0.00 C ATOM 397 OG SER A 28 37.328 8.338 -3.745 1.00 0.00 O ATOM 0 H SER A 28 40.331 8.086 -6.157 1.00 0.00 H new ATOM 0 HA SER A 28 39.453 10.079 -4.338 1.00 0.00 H new ATOM 0 HB2 SER A 28 37.813 8.974 -5.646 1.00 0.00 H new ATOM 0 HB3 SER A 28 38.409 7.382 -5.218 1.00 0.00 H new ATOM 0 HG SER A 28 36.484 7.942 -4.047 1.00 0.00 H new ATOM 403 N MET A 29 40.746 7.326 -3.137 1.00 0.00 N ATOM 404 CA MET A 29 41.239 6.683 -1.930 1.00 0.00 C ATOM 405 C MET A 29 42.280 7.557 -1.229 1.00 0.00 C ATOM 406 O MET A 29 42.486 7.437 -0.022 1.00 0.00 O ATOM 407 CB MET A 29 41.864 5.333 -2.290 1.00 0.00 C ATOM 408 CG MET A 29 40.801 4.234 -2.342 1.00 0.00 C ATOM 409 SD MET A 29 41.583 2.629 -2.340 1.00 0.00 S ATOM 410 CE MET A 29 40.995 1.996 -3.902 1.00 0.00 C ATOM 0 H MET A 29 40.993 6.851 -4.005 1.00 0.00 H new ATOM 0 HA MET A 29 40.400 6.535 -1.250 1.00 0.00 H new ATOM 0 HB2 MET A 29 42.365 5.406 -3.255 1.00 0.00 H new ATOM 0 HB3 MET A 29 42.626 5.073 -1.555 1.00 0.00 H new ATOM 0 HG2 MET A 29 40.132 4.323 -1.486 1.00 0.00 H new ATOM 0 HG3 MET A 29 40.190 4.349 -3.237 1.00 0.00 H new ATOM 0 HE1 MET A 29 41.392 0.993 -4.061 1.00 0.00 H new ATOM 0 HE2 MET A 29 39.906 1.958 -3.892 1.00 0.00 H new ATOM 0 HE3 MET A 29 41.328 2.650 -4.708 1.00 0.00 H new ATOM 420 N GLY A 30 42.910 8.418 -2.015 1.00 0.00 N ATOM 421 CA GLY A 30 43.924 9.312 -1.485 1.00 0.00 C ATOM 422 C GLY A 30 45.309 8.956 -2.031 1.00 0.00 C ATOM 423 O GLY A 30 46.319 9.190 -1.370 1.00 0.00 O ATOM 0 H GLY A 30 42.737 8.515 -3.016 1.00 0.00 H new ATOM 0 HA2 GLY A 30 43.679 10.341 -1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 30 43.932 9.254 -0.397 1.00 0.00 H new ATOM 427 N PHE A 31 45.310 8.396 -3.231 1.00 0.00 N ATOM 428 CA PHE A 31 46.553 8.005 -3.873 1.00 0.00 C ATOM 429 C PHE A 31 46.867 8.916 -5.062 1.00 0.00 C ATOM 430 O PHE A 31 45.959 9.367 -5.759 1.00 0.00 O ATOM 431 CB PHE A 31 46.365 6.573 -4.379 1.00 0.00 C ATOM 432 CG PHE A 31 46.416 5.512 -3.278 1.00 0.00 C ATOM 433 CD1 PHE A 31 45.293 5.209 -2.573 1.00 0.00 C ATOM 434 CD2 PHE A 31 47.584 4.873 -3.003 1.00 0.00 C ATOM 435 CE1 PHE A 31 45.340 4.225 -1.551 1.00 0.00 C ATOM 436 CE2 PHE A 31 47.631 3.888 -1.981 1.00 0.00 C ATOM 437 CZ PHE A 31 46.508 3.585 -1.276 1.00 0.00 C ATOM 0 H PHE A 31 44.470 8.204 -3.776 1.00 0.00 H new ATOM 0 HA PHE A 31 47.377 8.081 -3.164 1.00 0.00 H new ATOM 0 HB2 PHE A 31 45.406 6.503 -4.893 1.00 0.00 H new ATOM 0 HB3 PHE A 31 47.138 6.355 -5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 31 44.365 5.717 -2.791 1.00 0.00 H new ATOM 0 HD2 PHE A 31 48.476 5.114 -3.562 1.00 0.00 H new ATOM 0 HE1 PHE A 31 44.448 3.985 -0.992 1.00 0.00 H new ATOM 0 HE2 PHE A 31 48.559 3.379 -1.764 1.00 0.00 H new ATOM 0 HZ PHE A 31 46.544 2.837 -0.498 1.00 0.00 H new ATOM 447 N PRO A 32 48.189 9.166 -5.262 1.00 0.00 N ATOM 448 CA PRO A 32 48.633 10.015 -6.354 1.00 0.00 C ATOM 449 C PRO A 32 48.534 9.282 -7.693 1.00 0.00 C ATOM 450 O PRO A 32 48.923 8.120 -7.799 1.00 0.00 O ATOM 451 CB PRO A 32 50.058 10.405 -5.994 1.00 0.00 C ATOM 452 CG PRO A 32 50.518 9.393 -4.957 1.00 0.00 C ATOM 453 CD PRO A 32 49.291 8.649 -4.456 1.00 0.00 C ATOM 0 HA PRO A 32 48.011 10.901 -6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 32 50.702 10.384 -6.873 1.00 0.00 H new ATOM 0 HB3 PRO A 32 50.096 11.418 -5.595 1.00 0.00 H new ATOM 0 HG2 PRO A 32 51.234 8.697 -5.394 1.00 0.00 H new ATOM 0 HG3 PRO A 32 51.024 9.895 -4.132 1.00 0.00 H new ATOM 0 HD2 PRO A 32 49.402 7.572 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 32 49.124 8.830 -3.394 1.00 0.00 H new ATOM 461 N ARG A 33 48.011 9.992 -8.682 1.00 0.00 N ATOM 462 CA ARG A 33 47.856 9.424 -10.010 1.00 0.00 C ATOM 463 C ARG A 33 49.082 8.585 -10.375 1.00 0.00 C ATOM 464 O ARG A 33 48.950 7.501 -10.943 1.00 0.00 O ATOM 465 CB ARG A 33 47.666 10.520 -11.060 1.00 0.00 C ATOM 466 CG ARG A 33 47.722 9.941 -12.475 1.00 0.00 C ATOM 467 CD ARG A 33 46.952 10.823 -13.460 1.00 0.00 C ATOM 468 NE ARG A 33 47.899 11.568 -14.319 1.00 0.00 N ATOM 469 CZ ARG A 33 48.463 12.735 -13.981 1.00 0.00 C ATOM 470 NH1 ARG A 33 48.178 13.299 -12.800 1.00 0.00 N ATOM 471 NH2 ARG A 33 49.311 13.339 -14.824 1.00 0.00 N ATOM 0 H ARG A 33 47.689 10.956 -8.590 1.00 0.00 H new ATOM 0 HA ARG A 33 46.969 8.791 -9.998 1.00 0.00 H new ATOM 0 HB2 ARG A 33 46.708 11.016 -10.904 1.00 0.00 H new ATOM 0 HB3 ARG A 33 48.440 11.279 -10.943 1.00 0.00 H new ATOM 0 HG2 ARG A 33 48.760 9.853 -12.795 1.00 0.00 H new ATOM 0 HG3 ARG A 33 47.302 8.935 -12.477 1.00 0.00 H new ATOM 0 HD2 ARG A 33 46.296 10.208 -14.076 1.00 0.00 H new ATOM 0 HD3 ARG A 33 46.316 11.521 -12.916 1.00 0.00 H new ATOM 0 HE ARG A 33 48.137 11.167 -15.226 1.00 0.00 H new ATOM 0 HH11 ARG A 33 47.532 12.840 -12.158 1.00 0.00 H new ATOM 0 HH12 ARG A 33 48.607 14.188 -12.542 1.00 0.00 H new ATOM 0 HH21 ARG A 33 49.527 12.910 -15.724 1.00 0.00 H new ATOM 0 HH22 ARG A 33 49.740 14.228 -14.566 1.00 0.00 H new ATOM 485 N ALA A 34 50.246 9.117 -10.035 1.00 0.00 N ATOM 486 CA ALA A 34 51.495 8.431 -10.320 1.00 0.00 C ATOM 487 C ALA A 34 51.446 7.023 -9.723 1.00 0.00 C ATOM 488 O ALA A 34 51.472 6.034 -10.453 1.00 0.00 O ATOM 489 CB ALA A 34 52.665 9.254 -9.777 1.00 0.00 C ATOM 0 H ALA A 34 50.351 10.016 -9.564 1.00 0.00 H new ATOM 0 HA ALA A 34 51.640 8.328 -11.395 1.00 0.00 H new ATOM 0 HB1 ALA A 34 53.602 8.740 -9.991 1.00 0.00 H new ATOM 0 HB2 ALA A 34 52.672 10.234 -10.254 1.00 0.00 H new ATOM 0 HB3 ALA A 34 52.555 9.375 -8.699 1.00 0.00 H new ATOM 495 N ARG A 35 51.375 6.978 -8.401 1.00 0.00 N ATOM 496 CA ARG A 35 51.322 5.707 -7.697 1.00 0.00 C ATOM 497 C ARG A 35 50.370 4.745 -8.411 1.00 0.00 C ATOM 498 O ARG A 35 50.767 3.647 -8.799 1.00 0.00 O ATOM 499 CB ARG A 35 50.856 5.897 -6.252 1.00 0.00 C ATOM 500 CG ARG A 35 51.960 5.514 -5.265 1.00 0.00 C ATOM 501 CD ARG A 35 53.160 6.454 -5.393 1.00 0.00 C ATOM 502 NE ARG A 35 54.357 5.835 -4.780 1.00 0.00 N ATOM 503 CZ ARG A 35 55.593 6.345 -4.864 1.00 0.00 C ATOM 504 NH1 ARG A 35 55.804 7.484 -5.538 1.00 0.00 N ATOM 505 NH2 ARG A 35 56.619 5.714 -4.276 1.00 0.00 N ATOM 0 H ARG A 35 51.353 7.801 -7.798 1.00 0.00 H new ATOM 0 HA ARG A 35 52.329 5.289 -7.690 1.00 0.00 H new ATOM 0 HB2 ARG A 35 50.566 6.936 -6.093 1.00 0.00 H new ATOM 0 HB3 ARG A 35 49.971 5.287 -6.068 1.00 0.00 H new ATOM 0 HG2 ARG A 35 51.572 5.551 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 35 52.277 4.487 -5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 35 53.351 6.672 -6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 35 52.942 7.404 -4.905 1.00 0.00 H new ATOM 0 HE ARG A 35 54.233 4.966 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 35 55.023 7.963 -5.987 1.00 0.00 H new ATOM 0 HH12 ARG A 35 56.745 7.872 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 35 56.459 4.846 -3.765 1.00 0.00 H new ATOM 0 HH22 ARG A 35 57.560 6.102 -4.340 1.00 0.00 H new ATOM 519 N ALA A 36 49.132 5.191 -8.562 1.00 0.00 N ATOM 520 CA ALA A 36 48.120 4.383 -9.221 1.00 0.00 C ATOM 521 C ALA A 36 48.596 4.031 -10.632 1.00 0.00 C ATOM 522 O ALA A 36 48.452 2.891 -11.073 1.00 0.00 O ATOM 523 CB ALA A 36 46.788 5.136 -9.226 1.00 0.00 C ATOM 0 H ALA A 36 48.806 6.102 -8.239 1.00 0.00 H new ATOM 0 HA ALA A 36 47.963 3.449 -8.682 1.00 0.00 H new ATOM 0 HB1 ALA A 36 46.029 4.530 -9.720 1.00 0.00 H new ATOM 0 HB2 ALA A 36 46.480 5.337 -8.200 1.00 0.00 H new ATOM 0 HB3 ALA A 36 46.905 6.078 -9.761 1.00 0.00 H new ATOM 529 N GLN A 37 49.153 5.029 -11.301 1.00 0.00 N ATOM 530 CA GLN A 37 49.651 4.839 -12.653 1.00 0.00 C ATOM 531 C GLN A 37 50.681 3.709 -12.685 1.00 0.00 C ATOM 532 O GLN A 37 50.465 2.685 -13.331 1.00 0.00 O ATOM 533 CB GLN A 37 50.243 6.137 -13.207 1.00 0.00 C ATOM 534 CG GLN A 37 49.173 6.968 -13.917 1.00 0.00 C ATOM 535 CD GLN A 37 49.388 6.961 -15.432 1.00 0.00 C ATOM 536 OE1 GLN A 37 50.461 6.662 -15.931 1.00 0.00 O ATOM 537 NE2 GLN A 37 48.312 7.305 -16.134 1.00 0.00 N ATOM 0 H GLN A 37 49.271 5.973 -10.932 1.00 0.00 H new ATOM 0 HA GLN A 37 48.813 4.559 -13.292 1.00 0.00 H new ATOM 0 HB2 GLN A 37 50.680 6.718 -12.394 1.00 0.00 H new ATOM 0 HB3 GLN A 37 51.050 5.905 -13.903 1.00 0.00 H new ATOM 0 HG2 GLN A 37 48.185 6.570 -13.685 1.00 0.00 H new ATOM 0 HG3 GLN A 37 49.199 7.993 -13.547 1.00 0.00 H new ATOM 0 HE21 GLN A 37 47.445 7.544 -15.654 1.00 0.00 H new ATOM 0 HE22 GLN A 37 48.354 7.330 -17.153 1.00 0.00 H new ATOM 546 N LYS A 38 51.780 3.933 -11.980 1.00 0.00 N ATOM 547 CA LYS A 38 52.845 2.946 -11.919 1.00 0.00 C ATOM 548 C LYS A 38 52.237 1.559 -11.702 1.00 0.00 C ATOM 549 O LYS A 38 52.527 0.626 -12.449 1.00 0.00 O ATOM 550 CB LYS A 38 53.879 3.337 -10.861 1.00 0.00 C ATOM 551 CG LYS A 38 55.193 2.583 -11.074 1.00 0.00 C ATOM 552 CD LYS A 38 55.992 3.189 -12.230 1.00 0.00 C ATOM 553 CE LYS A 38 56.033 2.236 -13.426 1.00 0.00 C ATOM 554 NZ LYS A 38 57.023 2.699 -14.424 1.00 0.00 N ATOM 0 H LYS A 38 51.956 4.784 -11.446 1.00 0.00 H new ATOM 0 HA LYS A 38 53.388 2.913 -12.864 1.00 0.00 H new ATOM 0 HB2 LYS A 38 54.061 4.411 -10.904 1.00 0.00 H new ATOM 0 HB3 LYS A 38 53.488 3.120 -9.867 1.00 0.00 H new ATOM 0 HG2 LYS A 38 55.787 2.615 -10.161 1.00 0.00 H new ATOM 0 HG3 LYS A 38 54.985 1.534 -11.282 1.00 0.00 H new ATOM 0 HD2 LYS A 38 55.543 4.136 -12.530 1.00 0.00 H new ATOM 0 HD3 LYS A 38 57.007 3.408 -11.900 1.00 0.00 H new ATOM 0 HE2 LYS A 38 56.290 1.232 -13.089 1.00 0.00 H new ATOM 0 HE3 LYS A 38 55.046 2.176 -13.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 57.038 2.041 -15.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 56.761 3.649 -14.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 57.966 2.733 -13.987 1.00 0.00 H new ATOM 568 N ALA A 39 51.405 1.467 -10.675 1.00 0.00 N ATOM 569 CA ALA A 39 50.753 0.209 -10.349 1.00 0.00 C ATOM 570 C ALA A 39 49.918 -0.251 -11.545 1.00 0.00 C ATOM 571 O ALA A 39 50.177 -1.309 -12.118 1.00 0.00 O ATOM 572 CB ALA A 39 49.913 0.382 -9.083 1.00 0.00 C ATOM 0 H ALA A 39 51.167 2.243 -10.057 1.00 0.00 H new ATOM 0 HA ALA A 39 51.492 -0.566 -10.145 1.00 0.00 H new ATOM 0 HB1 ALA A 39 49.424 -0.561 -8.839 1.00 0.00 H new ATOM 0 HB2 ALA A 39 50.558 0.681 -8.257 1.00 0.00 H new ATOM 0 HB3 ALA A 39 49.157 1.150 -9.250 1.00 0.00 H new ATOM 578 N LEU A 40 48.932 0.565 -11.887 1.00 0.00 N ATOM 579 CA LEU A 40 48.056 0.255 -13.005 1.00 0.00 C ATOM 580 C LEU A 40 48.890 -0.303 -14.160 1.00 0.00 C ATOM 581 O LEU A 40 48.716 -1.454 -14.557 1.00 0.00 O ATOM 582 CB LEU A 40 47.218 1.477 -13.385 1.00 0.00 C ATOM 583 CG LEU A 40 46.023 1.779 -12.479 1.00 0.00 C ATOM 584 CD1 LEU A 40 45.743 3.282 -12.423 1.00 0.00 C ATOM 585 CD2 LEU A 40 44.791 0.982 -12.912 1.00 0.00 C ATOM 0 H LEU A 40 48.720 1.441 -11.410 1.00 0.00 H new ATOM 0 HA LEU A 40 47.340 -0.518 -12.725 1.00 0.00 H new ATOM 0 HB2 LEU A 40 47.870 2.351 -13.396 1.00 0.00 H new ATOM 0 HB3 LEU A 40 46.852 1.339 -14.402 1.00 0.00 H new ATOM 0 HG LEU A 40 46.273 1.460 -11.467 1.00 0.00 H new ATOM 0 HD11 LEU A 40 44.889 3.469 -11.772 1.00 0.00 H new ATOM 0 HD12 LEU A 40 46.618 3.801 -12.031 1.00 0.00 H new ATOM 0 HD13 LEU A 40 45.522 3.649 -13.426 1.00 0.00 H new ATOM 0 HD21 LEU A 40 43.956 1.215 -12.251 1.00 0.00 H new ATOM 0 HD22 LEU A 40 44.528 1.246 -13.936 1.00 0.00 H new ATOM 0 HD23 LEU A 40 45.010 -0.084 -12.857 1.00 0.00 H new ATOM 597 N ALA A 41 49.777 0.540 -14.668 1.00 0.00 N ATOM 598 CA ALA A 41 50.638 0.145 -15.770 1.00 0.00 C ATOM 599 C ALA A 41 51.165 -1.269 -15.519 1.00 0.00 C ATOM 600 O ALA A 41 50.865 -2.191 -16.276 1.00 0.00 O ATOM 601 CB ALA A 41 51.765 1.168 -15.929 1.00 0.00 C ATOM 0 H ALA A 41 49.918 1.494 -14.337 1.00 0.00 H new ATOM 0 HA ALA A 41 50.080 0.127 -16.706 1.00 0.00 H new ATOM 0 HB1 ALA A 41 52.411 0.872 -16.755 1.00 0.00 H new ATOM 0 HB2 ALA A 41 51.339 2.150 -16.135 1.00 0.00 H new ATOM 0 HB3 ALA A 41 52.349 1.212 -15.010 1.00 0.00 H new ATOM 607 N SER A 42 51.943 -1.396 -14.454 1.00 0.00 N ATOM 608 CA SER A 42 52.515 -2.682 -14.093 1.00 0.00 C ATOM 609 C SER A 42 51.473 -3.787 -14.275 1.00 0.00 C ATOM 610 O SER A 42 51.699 -4.742 -15.017 1.00 0.00 O ATOM 611 CB SER A 42 53.031 -2.671 -12.653 1.00 0.00 C ATOM 612 OG SER A 42 54.312 -2.055 -12.550 1.00 0.00 O ATOM 0 H SER A 42 52.191 -0.629 -13.829 1.00 0.00 H new ATOM 0 HA SER A 42 53.361 -2.877 -14.752 1.00 0.00 H new ATOM 0 HB2 SER A 42 52.322 -2.141 -12.018 1.00 0.00 H new ATOM 0 HB3 SER A 42 53.090 -3.694 -12.281 1.00 0.00 H new ATOM 0 HG SER A 42 54.480 -1.804 -11.618 1.00 0.00 H new ATOM 618 N THR A 43 50.353 -3.621 -13.586 1.00 0.00 N ATOM 619 CA THR A 43 49.276 -4.593 -13.662 1.00 0.00 C ATOM 620 C THR A 43 48.291 -4.212 -14.770 1.00 0.00 C ATOM 621 O THR A 43 47.093 -4.464 -14.654 1.00 0.00 O ATOM 622 CB THR A 43 48.628 -4.690 -12.280 1.00 0.00 C ATOM 623 OG1 THR A 43 48.319 -3.339 -11.946 1.00 0.00 O ATOM 624 CG2 THR A 43 49.619 -5.124 -11.198 1.00 0.00 C ATOM 0 H THR A 43 50.168 -2.827 -12.972 1.00 0.00 H new ATOM 0 HA THR A 43 49.652 -5.580 -13.930 1.00 0.00 H new ATOM 0 HB THR A 43 47.798 -5.396 -12.317 1.00 0.00 H new ATOM 0 HG1 THR A 43 47.893 -3.309 -11.064 1.00 0.00 H new ATOM 0 HG21 THR A 43 49.108 -5.177 -10.237 1.00 0.00 H new ATOM 0 HG22 THR A 43 50.024 -6.104 -11.448 1.00 0.00 H new ATOM 0 HG23 THR A 43 50.432 -4.400 -11.137 1.00 0.00 H new ATOM 632 N GLY A 44 48.833 -3.610 -15.818 1.00 0.00 N ATOM 633 CA GLY A 44 48.018 -3.191 -16.945 1.00 0.00 C ATOM 634 C GLY A 44 47.031 -2.098 -16.532 1.00 0.00 C ATOM 635 O GLY A 44 47.261 -0.918 -16.792 1.00 0.00 O ATOM 0 H GLY A 44 49.827 -3.402 -15.910 1.00 0.00 H new ATOM 0 HA2 GLY A 44 48.660 -2.823 -17.745 1.00 0.00 H new ATOM 0 HA3 GLY A 44 47.473 -4.047 -17.342 1.00 0.00 H new ATOM 639 N GLY A 45 45.952 -2.529 -15.894 1.00 0.00 N ATOM 640 CA GLY A 45 44.929 -1.601 -15.442 1.00 0.00 C ATOM 641 C GLY A 45 43.534 -2.218 -15.571 1.00 0.00 C ATOM 642 O GLY A 45 42.681 -1.688 -16.282 1.00 0.00 O ATOM 0 H GLY A 45 45.764 -3.508 -15.680 1.00 0.00 H new ATOM 0 HA2 GLY A 45 45.115 -1.327 -14.404 1.00 0.00 H new ATOM 0 HA3 GLY A 45 44.980 -0.683 -16.028 1.00 0.00 H new ATOM 646 N ARG A 46 43.346 -3.328 -14.873 1.00 0.00 N ATOM 647 CA ARG A 46 42.070 -4.022 -14.900 1.00 0.00 C ATOM 648 C ARG A 46 41.321 -3.807 -13.583 1.00 0.00 C ATOM 649 O ARG A 46 40.196 -3.310 -13.579 1.00 0.00 O ATOM 650 CB ARG A 46 42.263 -5.522 -15.131 1.00 0.00 C ATOM 651 CG ARG A 46 41.178 -6.079 -16.054 1.00 0.00 C ATOM 652 CD ARG A 46 40.827 -7.521 -15.680 1.00 0.00 C ATOM 653 NE ARG A 46 41.607 -8.464 -16.513 1.00 0.00 N ATOM 654 CZ ARG A 46 41.331 -9.770 -16.628 1.00 0.00 C ATOM 655 NH1 ARG A 46 40.291 -10.295 -15.966 1.00 0.00 N ATOM 656 NH2 ARG A 46 42.093 -10.550 -17.407 1.00 0.00 N ATOM 0 H ARG A 46 44.056 -3.764 -14.285 1.00 0.00 H new ATOM 0 HA ARG A 46 41.487 -3.612 -15.725 1.00 0.00 H new ATOM 0 HB2 ARG A 46 43.245 -5.703 -15.568 1.00 0.00 H new ATOM 0 HB3 ARG A 46 42.238 -6.047 -14.176 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.286 -5.456 -15.990 1.00 0.00 H new ATOM 0 HG3 ARG A 46 41.520 -6.041 -17.088 1.00 0.00 H new ATOM 0 HD2 ARG A 46 41.039 -7.694 -14.625 1.00 0.00 H new ATOM 0 HD3 ARG A 46 39.760 -7.693 -15.823 1.00 0.00 H new ATOM 0 HE ARG A 46 42.405 -8.096 -17.032 1.00 0.00 H new ATOM 0 HH11 ARG A 46 39.710 -9.700 -15.375 1.00 0.00 H new ATOM 0 HH12 ARG A 46 40.080 -11.289 -16.053 1.00 0.00 H new ATOM 0 HH21 ARG A 46 42.883 -10.149 -17.912 1.00 0.00 H new ATOM 0 HH22 ARG A 46 41.883 -11.544 -17.494 1.00 0.00 H new ATOM 670 N SER A 47 41.975 -4.194 -12.498 1.00 0.00 N ATOM 671 CA SER A 47 41.385 -4.050 -11.178 1.00 0.00 C ATOM 672 C SER A 47 42.229 -3.097 -10.328 1.00 0.00 C ATOM 673 O SER A 47 43.438 -2.991 -10.525 1.00 0.00 O ATOM 674 CB SER A 47 41.254 -5.407 -10.482 1.00 0.00 C ATOM 675 OG SER A 47 40.442 -6.311 -11.226 1.00 0.00 O ATOM 0 H SER A 47 42.908 -4.607 -12.506 1.00 0.00 H new ATOM 0 HA SER A 47 40.385 -3.633 -11.295 1.00 0.00 H new ATOM 0 HB2 SER A 47 42.244 -5.840 -10.342 1.00 0.00 H new ATOM 0 HB3 SER A 47 40.825 -5.266 -9.490 1.00 0.00 H new ATOM 0 HG SER A 47 40.384 -7.166 -10.750 1.00 0.00 H new ATOM 681 N VAL A 48 41.557 -2.429 -9.402 1.00 0.00 N ATOM 682 CA VAL A 48 42.230 -1.489 -8.522 1.00 0.00 C ATOM 683 C VAL A 48 42.756 -2.234 -7.294 1.00 0.00 C ATOM 684 O VAL A 48 43.691 -1.775 -6.639 1.00 0.00 O ATOM 685 CB VAL A 48 41.286 -0.339 -8.165 1.00 0.00 C ATOM 686 CG1 VAL A 48 40.781 0.368 -9.425 1.00 0.00 C ATOM 687 CG2 VAL A 48 40.118 -0.834 -7.309 1.00 0.00 C ATOM 0 H VAL A 48 40.554 -2.520 -9.242 1.00 0.00 H new ATOM 0 HA VAL A 48 43.089 -1.043 -9.024 1.00 0.00 H new ATOM 0 HB VAL A 48 41.849 0.386 -7.577 1.00 0.00 H new ATOM 0 HG11 VAL A 48 40.112 1.181 -9.143 1.00 0.00 H new ATOM 0 HG12 VAL A 48 41.628 0.771 -9.980 1.00 0.00 H new ATOM 0 HG13 VAL A 48 40.243 -0.344 -10.051 1.00 0.00 H new ATOM 0 HG21 VAL A 48 39.462 0.003 -7.069 1.00 0.00 H new ATOM 0 HG22 VAL A 48 39.557 -1.588 -7.861 1.00 0.00 H new ATOM 0 HG23 VAL A 48 40.502 -1.270 -6.387 1.00 0.00 H new ATOM 697 N GLN A 49 42.134 -3.370 -7.019 1.00 0.00 N ATOM 698 CA GLN A 49 42.528 -4.183 -5.881 1.00 0.00 C ATOM 699 C GLN A 49 43.920 -4.776 -6.109 1.00 0.00 C ATOM 700 O GLN A 49 44.773 -4.723 -5.225 1.00 0.00 O ATOM 701 CB GLN A 49 41.500 -5.284 -5.612 1.00 0.00 C ATOM 702 CG GLN A 49 41.673 -5.864 -4.206 1.00 0.00 C ATOM 703 CD GLN A 49 40.623 -5.299 -3.247 1.00 0.00 C ATOM 704 OE1 GLN A 49 39.972 -4.303 -3.516 1.00 0.00 O ATOM 705 NE2 GLN A 49 40.497 -5.988 -2.117 1.00 0.00 N ATOM 0 H GLN A 49 41.359 -3.747 -7.565 1.00 0.00 H new ATOM 0 HA GLN A 49 42.567 -3.544 -4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 49 40.493 -4.881 -5.722 1.00 0.00 H new ATOM 0 HB3 GLN A 49 41.609 -6.077 -6.352 1.00 0.00 H new ATOM 0 HG2 GLN A 49 41.589 -6.950 -4.244 1.00 0.00 H new ATOM 0 HG3 GLN A 49 42.672 -5.634 -3.834 1.00 0.00 H new ATOM 0 HE21 GLN A 49 41.074 -6.813 -1.956 1.00 0.00 H new ATOM 0 HE22 GLN A 49 39.823 -5.691 -1.411 1.00 0.00 H new ATOM 714 N THR A 50 44.105 -5.328 -7.299 1.00 0.00 N ATOM 715 CA THR A 50 45.379 -5.930 -7.654 1.00 0.00 C ATOM 716 C THR A 50 46.499 -4.890 -7.583 1.00 0.00 C ATOM 717 O THR A 50 47.575 -5.166 -7.054 1.00 0.00 O ATOM 718 CB THR A 50 45.231 -6.569 -9.036 1.00 0.00 C ATOM 719 OG1 THR A 50 44.550 -7.795 -8.780 1.00 0.00 O ATOM 720 CG2 THR A 50 46.573 -7.005 -9.627 1.00 0.00 C ATOM 0 H THR A 50 43.394 -5.371 -8.029 1.00 0.00 H new ATOM 0 HA THR A 50 45.658 -6.711 -6.947 1.00 0.00 H new ATOM 0 HB THR A 50 44.749 -5.863 -9.712 1.00 0.00 H new ATOM 0 HG1 THR A 50 44.411 -8.274 -9.623 1.00 0.00 H new ATOM 0 HG21 THR A 50 46.411 -7.452 -10.608 1.00 0.00 H new ATOM 0 HG22 THR A 50 47.226 -6.138 -9.727 1.00 0.00 H new ATOM 0 HG23 THR A 50 47.040 -7.737 -8.968 1.00 0.00 H new ATOM 728 N ALA A 51 46.208 -3.716 -8.124 1.00 0.00 N ATOM 729 CA ALA A 51 47.177 -2.633 -8.129 1.00 0.00 C ATOM 730 C ALA A 51 47.614 -2.339 -6.692 1.00 0.00 C ATOM 731 O ALA A 51 48.806 -2.219 -6.414 1.00 0.00 O ATOM 732 CB ALA A 51 46.571 -1.408 -8.816 1.00 0.00 C ATOM 0 H ALA A 51 45.315 -3.491 -8.562 1.00 0.00 H new ATOM 0 HA ALA A 51 48.066 -2.916 -8.693 1.00 0.00 H new ATOM 0 HB1 ALA A 51 47.298 -0.596 -8.820 1.00 0.00 H new ATOM 0 HB2 ALA A 51 46.305 -1.661 -9.842 1.00 0.00 H new ATOM 0 HB3 ALA A 51 45.678 -1.093 -8.276 1.00 0.00 H new ATOM 738 N CYS A 52 46.625 -2.232 -5.817 1.00 0.00 N ATOM 739 CA CYS A 52 46.892 -1.954 -4.416 1.00 0.00 C ATOM 740 C CYS A 52 47.957 -2.937 -3.926 1.00 0.00 C ATOM 741 O CYS A 52 49.022 -2.526 -3.469 1.00 0.00 O ATOM 742 CB CYS A 52 45.618 -2.026 -3.572 1.00 0.00 C ATOM 743 SG CYS A 52 44.981 -0.340 -3.255 1.00 0.00 S ATOM 0 H CYS A 52 45.637 -2.333 -6.051 1.00 0.00 H new ATOM 0 HA CYS A 52 47.263 -0.935 -4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 52 44.863 -2.618 -4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 52 45.826 -2.529 -2.627 1.00 0.00 H new ATOM 0 HG CYS A 52 43.898 -0.413 -2.539 1.00 0.00 H new ATOM 749 N ASP A 53 47.632 -4.217 -4.039 1.00 0.00 N ATOM 750 CA ASP A 53 48.548 -5.261 -3.613 1.00 0.00 C ATOM 751 C ASP A 53 49.950 -4.950 -4.139 1.00 0.00 C ATOM 752 O ASP A 53 50.934 -5.084 -3.412 1.00 0.00 O ATOM 753 CB ASP A 53 48.126 -6.623 -4.168 1.00 0.00 C ATOM 754 CG ASP A 53 49.141 -7.749 -3.959 1.00 0.00 C ATOM 755 OD1 ASP A 53 49.432 -8.038 -2.778 1.00 0.00 O ATOM 756 OD2 ASP A 53 49.602 -8.295 -4.984 1.00 0.00 O ATOM 0 H ASP A 53 46.748 -4.554 -4.419 1.00 0.00 H new ATOM 0 HA ASP A 53 48.537 -5.296 -2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 53 47.184 -6.912 -3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 53 47.935 -6.520 -5.236 1.00 0.00 H new ATOM 761 N TRP A 54 49.998 -4.541 -5.398 1.00 0.00 N ATOM 762 CA TRP A 54 51.263 -4.209 -6.030 1.00 0.00 C ATOM 763 C TRP A 54 51.832 -2.974 -5.330 1.00 0.00 C ATOM 764 O TRP A 54 52.984 -2.976 -4.899 1.00 0.00 O ATOM 765 CB TRP A 54 51.089 -4.015 -7.538 1.00 0.00 C ATOM 766 CG TRP A 54 52.365 -3.579 -8.261 1.00 0.00 C ATOM 767 CD1 TRP A 54 53.245 -4.347 -8.918 1.00 0.00 C ATOM 768 CD2 TRP A 54 52.872 -2.232 -8.373 1.00 0.00 C ATOM 769 NE1 TRP A 54 54.277 -3.597 -9.444 1.00 0.00 N ATOM 770 CE2 TRP A 54 54.043 -2.270 -9.102 1.00 0.00 C ATOM 771 CE3 TRP A 54 52.358 -1.022 -7.875 1.00 0.00 C ATOM 772 CZ2 TRP A 54 54.799 -1.130 -9.399 1.00 0.00 C ATOM 773 CZ3 TRP A 54 53.125 0.109 -8.181 1.00 0.00 C ATOM 774 CH2 TRP A 54 54.306 0.087 -8.913 1.00 0.00 C ATOM 0 H TRP A 54 49.180 -4.432 -5.998 1.00 0.00 H new ATOM 0 HA TRP A 54 51.974 -5.028 -5.923 1.00 0.00 H new ATOM 0 HB2 TRP A 54 50.737 -4.949 -7.976 1.00 0.00 H new ATOM 0 HB3 TRP A 54 50.313 -3.269 -7.711 1.00 0.00 H new ATOM 0 HD1 TRP A 54 53.157 -5.418 -9.023 1.00 0.00 H new ATOM 0 HE1 TRP A 54 55.066 -3.951 -9.984 1.00 0.00 H new ATOM 0 HE3 TRP A 54 51.444 -0.969 -7.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 55.713 -1.186 -9.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 52.774 1.066 -7.823 1.00 0.00 H new ATOM 0 HH2 TRP A 54 54.841 1.005 -9.106 1.00 0.00 H new ATOM 785 N LEU A 55 50.998 -1.948 -5.239 1.00 0.00 N ATOM 786 CA LEU A 55 51.404 -0.709 -4.598 1.00 0.00 C ATOM 787 C LEU A 55 52.176 -1.031 -3.317 1.00 0.00 C ATOM 788 O LEU A 55 53.380 -0.794 -3.238 1.00 0.00 O ATOM 789 CB LEU A 55 50.193 0.200 -4.374 1.00 0.00 C ATOM 790 CG LEU A 55 49.940 1.257 -5.451 1.00 0.00 C ATOM 791 CD1 LEU A 55 48.442 1.508 -5.632 1.00 0.00 C ATOM 792 CD2 LEU A 55 50.705 2.546 -5.144 1.00 0.00 C ATOM 0 H LEU A 55 50.043 -1.950 -5.598 1.00 0.00 H new ATOM 0 HA LEU A 55 52.079 -0.149 -5.245 1.00 0.00 H new ATOM 0 HB2 LEU A 55 49.304 -0.426 -4.291 1.00 0.00 H new ATOM 0 HB3 LEU A 55 50.316 0.707 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 55 50.319 0.876 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 55 48.290 2.263 -6.403 1.00 0.00 H new ATOM 0 HD12 LEU A 55 47.951 0.581 -5.930 1.00 0.00 H new ATOM 0 HD13 LEU A 55 48.016 1.858 -4.692 1.00 0.00 H new ATOM 0 HD21 LEU A 55 50.508 3.281 -5.925 1.00 0.00 H new ATOM 0 HD22 LEU A 55 50.379 2.942 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 55 51.774 2.335 -5.106 1.00 0.00 H new ATOM 804 N PHE A 56 51.451 -1.566 -2.346 1.00 0.00 N ATOM 805 CA PHE A 56 52.053 -1.923 -1.072 1.00 0.00 C ATOM 806 C PHE A 56 53.296 -2.791 -1.277 1.00 0.00 C ATOM 807 O PHE A 56 54.370 -2.473 -0.770 1.00 0.00 O ATOM 808 CB PHE A 56 51.008 -2.724 -0.293 1.00 0.00 C ATOM 809 CG PHE A 56 49.647 -2.033 -0.185 1.00 0.00 C ATOM 810 CD1 PHE A 56 49.573 -0.737 0.220 1.00 0.00 C ATOM 811 CD2 PHE A 56 48.512 -2.715 -0.494 1.00 0.00 C ATOM 812 CE1 PHE A 56 48.310 -0.096 0.320 1.00 0.00 C ATOM 813 CE2 PHE A 56 47.249 -2.074 -0.394 1.00 0.00 C ATOM 814 CZ PHE A 56 47.174 -0.778 0.011 1.00 0.00 C ATOM 0 H PHE A 56 50.452 -1.761 -2.415 1.00 0.00 H new ATOM 0 HA PHE A 56 52.356 -1.022 -0.538 1.00 0.00 H new ATOM 0 HB2 PHE A 56 50.875 -3.693 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 56 51.387 -2.916 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 56 50.475 -0.195 0.466 1.00 0.00 H new ATOM 0 HD2 PHE A 56 48.571 -3.744 -0.816 1.00 0.00 H new ATOM 0 HE1 PHE A 56 48.251 0.933 0.641 1.00 0.00 H new ATOM 0 HE2 PHE A 56 46.348 -2.616 -0.640 1.00 0.00 H new ATOM 0 HZ PHE A 56 46.213 -0.290 0.087 1.00 0.00 H new