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 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= -0.0105 X(o=-0.011,f=-0.17) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -169:sc= 1.33 USER MOD Single : A 43 THR OG1 : rot -68:sc= -0.0124 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.161 F(o=-0.87,f=-0.16) 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 16.956 -6.836 19.236 1.00 0.00 N ATOM 298 CA ALA A 22 15.539 -7.126 19.093 1.00 0.00 C ATOM 299 C ALA A 22 15.102 -6.819 17.660 1.00 0.00 C ATOM 300 O ALA A 22 14.244 -7.507 17.108 1.00 0.00 O ATOM 301 CB ALA A 22 14.747 -6.326 20.129 1.00 0.00 C ATOM 0 HA ALA A 22 15.343 -8.182 19.278 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.684 -6.543 20.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 15.075 -6.603 21.131 1.00 0.00 H new ATOM 0 HB3 ALA A 22 14.917 -5.261 19.973 1.00 0.00 H new ATOM 307 N LEU A 23 15.712 -5.787 17.097 1.00 0.00 N ATOM 308 CA LEU A 23 15.396 -5.380 15.738 1.00 0.00 C ATOM 309 C LEU A 23 16.069 -6.339 14.754 1.00 0.00 C ATOM 310 O LEU A 23 15.412 -6.895 13.876 1.00 0.00 O ATOM 311 CB LEU A 23 15.767 -3.912 15.518 1.00 0.00 C ATOM 312 CG LEU A 23 16.004 -3.491 14.067 1.00 0.00 C ATOM 313 CD1 LEU A 23 14.832 -3.908 13.176 1.00 0.00 C ATOM 314 CD2 LEU A 23 16.291 -1.991 13.971 1.00 0.00 C ATOM 0 H LEU A 23 16.424 -5.220 17.557 1.00 0.00 H new ATOM 0 HA LEU A 23 14.322 -5.443 15.561 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.972 -3.291 15.930 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.669 -3.696 16.090 1.00 0.00 H new ATOM 0 HG LEU A 23 16.888 -4.012 13.701 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.026 -3.596 12.150 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.716 -4.991 13.211 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.917 -3.434 13.532 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.456 -1.718 12.929 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.441 -1.432 14.362 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.181 -1.753 14.553 1.00 0.00 H new ATOM 326 N ASP A 24 17.372 -6.502 14.935 1.00 0.00 N ATOM 327 CA ASP A 24 18.142 -7.384 14.074 1.00 0.00 C ATOM 328 C ASP A 24 17.465 -8.755 14.020 1.00 0.00 C ATOM 329 O ASP A 24 17.548 -9.453 13.010 1.00 0.00 O ATOM 330 CB ASP A 24 19.561 -7.578 14.611 1.00 0.00 C ATOM 331 CG ASP A 24 20.542 -8.219 13.629 1.00 0.00 C ATOM 332 OD1 ASP A 24 20.711 -7.639 12.534 1.00 0.00 O ATOM 333 OD2 ASP A 24 21.103 -9.275 13.994 1.00 0.00 O ATOM 0 H ASP A 24 17.913 -6.038 15.665 1.00 0.00 H new ATOM 0 HA ASP A 24 18.191 -6.931 13.084 1.00 0.00 H new ATOM 0 HB2 ASP A 24 19.955 -6.608 14.913 1.00 0.00 H new ATOM 0 HB3 ASP A 24 19.513 -8.196 15.508 1.00 0.00 H new ATOM 338 N VAL A 25 16.811 -9.101 15.119 1.00 0.00 N ATOM 339 CA VAL A 25 16.121 -10.376 15.210 1.00 0.00 C ATOM 340 C VAL A 25 14.980 -10.407 14.191 1.00 0.00 C ATOM 341 O VAL A 25 14.906 -11.316 13.365 1.00 0.00 O ATOM 342 CB VAL A 25 15.647 -10.614 16.645 1.00 0.00 C ATOM 343 CG1 VAL A 25 14.673 -11.792 16.713 1.00 0.00 C ATOM 344 CG2 VAL A 25 16.834 -10.830 17.586 1.00 0.00 C ATOM 0 H VAL A 25 16.744 -8.520 15.955 1.00 0.00 H new ATOM 0 HA VAL A 25 16.798 -11.195 14.966 1.00 0.00 H new ATOM 0 HB VAL A 25 15.116 -9.721 16.974 1.00 0.00 H new ATOM 0 HG11 VAL A 25 14.352 -11.939 17.744 1.00 0.00 H new ATOM 0 HG12 VAL A 25 13.804 -11.582 16.089 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.168 -12.695 16.355 1.00 0.00 H new ATOM 0 HG21 VAL A 25 16.469 -10.997 18.599 1.00 0.00 H new ATOM 0 HG22 VAL A 25 17.405 -11.699 17.258 1.00 0.00 H new ATOM 0 HG23 VAL A 25 17.475 -9.948 17.572 1.00 0.00 H new ATOM 354 N LEU A 26 14.120 -9.404 14.282 1.00 0.00 N ATOM 355 CA LEU A 26 12.987 -9.305 13.379 1.00 0.00 C ATOM 356 C LEU A 26 13.484 -9.380 11.934 1.00 0.00 C ATOM 357 O LEU A 26 12.861 -10.025 11.092 1.00 0.00 O ATOM 358 CB LEU A 26 12.167 -8.049 13.682 1.00 0.00 C ATOM 359 CG LEU A 26 11.166 -8.163 14.834 1.00 0.00 C ATOM 360 CD1 LEU A 26 10.975 -6.814 15.530 1.00 0.00 C ATOM 361 CD2 LEU A 26 9.839 -8.752 14.350 1.00 0.00 C ATOM 0 H LEU A 26 14.185 -8.652 14.968 1.00 0.00 H new ATOM 0 HA LEU A 26 12.308 -10.144 13.528 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.856 -7.234 13.905 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.623 -7.768 12.780 1.00 0.00 H new ATOM 0 HG LEU A 26 11.573 -8.852 15.574 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.259 -6.923 16.345 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.930 -6.472 15.930 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.600 -6.084 14.812 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.145 -8.823 15.188 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.414 -8.108 13.580 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.011 -9.746 13.937 1.00 0.00 H new ATOM 373 N LEU A 27 14.602 -8.712 11.691 1.00 0.00 N ATOM 374 CA LEU A 27 15.190 -8.696 10.362 1.00 0.00 C ATOM 375 C LEU A 27 15.511 -10.129 9.933 1.00 0.00 C ATOM 376 O LEU A 27 15.400 -10.468 8.756 1.00 0.00 O ATOM 377 CB LEU A 27 16.398 -7.757 10.322 1.00 0.00 C ATOM 378 CG LEU A 27 16.139 -6.313 10.755 1.00 0.00 C ATOM 379 CD1 LEU A 27 17.453 -5.552 10.940 1.00 0.00 C ATOM 380 CD2 LEU A 27 15.201 -5.606 9.775 1.00 0.00 C ATOM 0 H LEU A 27 15.116 -8.178 12.392 1.00 0.00 H new ATOM 0 HA LEU A 27 14.481 -8.297 9.637 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.178 -8.173 10.960 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.791 -7.746 9.305 1.00 0.00 H new ATOM 0 HG LEU A 27 15.638 -6.332 11.723 1.00 0.00 H new ATOM 0 HD11 LEU A 27 17.240 -4.528 11.248 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.054 -6.044 11.705 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.003 -5.541 9.999 1.00 0.00 H new ATOM 0 HD21 LEU A 27 15.034 -4.581 10.107 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.651 -5.597 8.782 1.00 0.00 H new ATOM 0 HD23 LEU A 27 14.249 -6.135 9.737 1.00 0.00 H new ATOM 392 N SER A 28 15.902 -10.932 10.911 1.00 0.00 N ATOM 393 CA SER A 28 16.240 -12.321 10.650 1.00 0.00 C ATOM 394 C SER A 28 14.979 -13.106 10.282 1.00 0.00 C ATOM 395 O SER A 28 15.022 -13.995 9.433 1.00 0.00 O ATOM 396 CB SER A 28 16.928 -12.958 11.859 1.00 0.00 C ATOM 397 OG SER A 28 18.021 -13.787 11.476 1.00 0.00 O ATOM 0 H SER A 28 15.992 -10.647 11.886 1.00 0.00 H new ATOM 0 HA SER A 28 16.937 -12.351 9.812 1.00 0.00 H new ATOM 0 HB2 SER A 28 17.284 -12.174 12.528 1.00 0.00 H new ATOM 0 HB3 SER A 28 16.203 -13.549 12.419 1.00 0.00 H new ATOM 0 HG SER A 28 18.435 -14.173 12.276 1.00 0.00 H new ATOM 403 N MET A 29 13.886 -12.748 10.939 1.00 0.00 N ATOM 404 CA MET A 29 12.615 -13.408 10.692 1.00 0.00 C ATOM 405 C MET A 29 12.132 -13.150 9.264 1.00 0.00 C ATOM 406 O MET A 29 11.320 -13.906 8.733 1.00 0.00 O ATOM 407 CB MET A 29 11.571 -12.894 11.685 1.00 0.00 C ATOM 408 CG MET A 29 11.695 -13.610 13.032 1.00 0.00 C ATOM 409 SD MET A 29 10.084 -13.784 13.781 1.00 0.00 S ATOM 410 CE MET A 29 10.536 -13.713 15.507 1.00 0.00 C ATOM 0 H MET A 29 13.854 -12.010 11.642 1.00 0.00 H new ATOM 0 HA MET A 29 12.753 -14.482 10.820 1.00 0.00 H new ATOM 0 HB2 MET A 29 11.697 -11.821 11.827 1.00 0.00 H new ATOM 0 HB3 MET A 29 10.571 -13.047 11.279 1.00 0.00 H new ATOM 0 HG2 MET A 29 12.148 -14.592 12.891 1.00 0.00 H new ATOM 0 HG3 MET A 29 12.354 -13.047 13.693 1.00 0.00 H new ATOM 0 HE1 MET A 29 9.641 -13.807 16.122 1.00 0.00 H new ATOM 0 HE2 MET A 29 11.222 -14.528 15.737 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.022 -12.760 15.717 1.00 0.00 H new ATOM 420 N GLY A 30 12.651 -12.079 8.682 1.00 0.00 N ATOM 421 CA GLY A 30 12.283 -11.711 7.325 1.00 0.00 C ATOM 422 C GLY A 30 11.438 -10.436 7.313 1.00 0.00 C ATOM 423 O GLY A 30 10.677 -10.201 6.376 1.00 0.00 O ATOM 0 H GLY A 30 13.324 -11.454 9.126 1.00 0.00 H new ATOM 0 HA2 GLY A 30 13.183 -11.561 6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.726 -12.525 6.862 1.00 0.00 H new ATOM 427 N PHE A 31 11.601 -9.646 8.364 1.00 0.00 N ATOM 428 CA PHE A 31 10.862 -8.401 8.486 1.00 0.00 C ATOM 429 C PHE A 31 11.756 -7.200 8.169 1.00 0.00 C ATOM 430 O PHE A 31 12.948 -7.211 8.473 1.00 0.00 O ATOM 431 CB PHE A 31 10.390 -8.301 9.937 1.00 0.00 C ATOM 432 CG PHE A 31 9.154 -9.147 10.249 1.00 0.00 C ATOM 433 CD1 PHE A 31 9.299 -10.437 10.658 1.00 0.00 C ATOM 434 CD2 PHE A 31 7.912 -8.611 10.118 1.00 0.00 C ATOM 435 CE1 PHE A 31 8.152 -11.222 10.948 1.00 0.00 C ATOM 436 CE2 PHE A 31 6.765 -9.396 10.407 1.00 0.00 C ATOM 437 CZ PHE A 31 6.909 -10.686 10.816 1.00 0.00 C ATOM 0 H PHE A 31 12.234 -9.844 9.139 1.00 0.00 H new ATOM 0 HA PHE A 31 10.027 -8.394 7.785 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.203 -8.608 10.595 1.00 0.00 H new ATOM 0 HB3 PHE A 31 10.171 -7.258 10.166 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.286 -10.863 10.762 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.798 -7.587 9.794 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.267 -12.245 11.274 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.778 -8.970 10.302 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.037 -11.284 11.036 1.00 0.00 H new ATOM 447 N PRO A 32 11.130 -6.166 7.546 1.00 0.00 N ATOM 448 CA PRO A 32 11.856 -4.960 7.184 1.00 0.00 C ATOM 449 C PRO A 32 12.131 -4.096 8.417 1.00 0.00 C ATOM 450 O PRO A 32 11.244 -3.884 9.242 1.00 0.00 O ATOM 451 CB PRO A 32 10.978 -4.266 6.156 1.00 0.00 C ATOM 452 CG PRO A 32 9.590 -4.863 6.322 1.00 0.00 C ATOM 453 CD PRO A 32 9.721 -6.118 7.170 1.00 0.00 C ATOM 0 HA PRO A 32 12.842 -5.170 6.769 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.962 -3.189 6.320 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.355 -4.429 5.146 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.921 -4.147 6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.159 -5.102 5.350 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.078 -6.071 8.049 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.430 -7.007 6.610 1.00 0.00 H new ATOM 461 N ARG A 33 13.365 -3.621 8.503 1.00 0.00 N ATOM 462 CA ARG A 33 13.768 -2.784 9.620 1.00 0.00 C ATOM 463 C ARG A 33 12.638 -1.826 10.001 1.00 0.00 C ATOM 464 O ARG A 33 12.272 -1.726 11.171 1.00 0.00 O ATOM 465 CB ARG A 33 15.021 -1.975 9.279 1.00 0.00 C ATOM 466 CG ARG A 33 15.273 -0.887 10.324 1.00 0.00 C ATOM 467 CD ARG A 33 16.719 -0.390 10.262 1.00 0.00 C ATOM 468 NE ARG A 33 17.243 -0.184 11.631 1.00 0.00 N ATOM 469 CZ ARG A 33 18.541 -0.028 11.922 1.00 0.00 C ATOM 470 NH1 ARG A 33 19.456 -0.053 10.943 1.00 0.00 N ATOM 471 NH2 ARG A 33 18.925 0.154 13.193 1.00 0.00 N ATOM 0 H ARG A 33 14.099 -3.800 7.817 1.00 0.00 H new ATOM 0 HA ARG A 33 13.991 -3.440 10.461 1.00 0.00 H new ATOM 0 HB2 ARG A 33 15.884 -2.639 9.225 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.908 -1.520 8.295 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.591 -0.053 10.158 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.062 -1.278 11.319 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.338 -1.113 9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 33 16.768 0.543 9.701 1.00 0.00 H new ATOM 0 HE ARG A 33 16.574 -0.159 12.401 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.164 -0.191 9.975 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.444 0.066 11.165 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.229 0.174 13.938 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.913 0.273 13.415 1.00 0.00 H new ATOM 485 N ALA A 34 12.117 -1.145 8.991 1.00 0.00 N ATOM 486 CA ALA A 34 11.036 -0.198 9.205 1.00 0.00 C ATOM 487 C ALA A 34 9.942 -0.861 10.045 1.00 0.00 C ATOM 488 O ALA A 34 9.630 -0.398 11.141 1.00 0.00 O ATOM 489 CB ALA A 34 10.515 0.296 7.854 1.00 0.00 C ATOM 0 H ALA A 34 12.424 -1.230 8.022 1.00 0.00 H new ATOM 0 HA ALA A 34 11.392 0.673 9.755 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.704 1.006 8.014 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.323 0.784 7.309 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.146 -0.550 7.275 1.00 0.00 H new ATOM 495 N ARG A 35 9.390 -1.934 9.499 1.00 0.00 N ATOM 496 CA ARG A 35 8.338 -2.665 10.185 1.00 0.00 C ATOM 497 C ARG A 35 8.706 -2.870 11.656 1.00 0.00 C ATOM 498 O ARG A 35 7.980 -2.432 12.547 1.00 0.00 O ATOM 499 CB ARG A 35 8.099 -4.028 9.532 1.00 0.00 C ATOM 500 CG ARG A 35 6.730 -4.077 8.851 1.00 0.00 C ATOM 501 CD ARG A 35 6.618 -3.003 7.766 1.00 0.00 C ATOM 502 NE ARG A 35 5.897 -1.824 8.294 1.00 0.00 N ATOM 503 CZ ARG A 35 5.822 -0.644 7.662 1.00 0.00 C ATOM 504 NH1 ARG A 35 6.423 -0.480 6.476 1.00 0.00 N ATOM 505 NH2 ARG A 35 5.146 0.371 8.217 1.00 0.00 N ATOM 0 H ARG A 35 9.651 -2.315 8.590 1.00 0.00 H new ATOM 0 HA ARG A 35 7.424 -2.075 10.114 1.00 0.00 H new ATOM 0 HB2 ARG A 35 8.881 -4.226 8.799 1.00 0.00 H new ATOM 0 HB3 ARG A 35 8.162 -4.813 10.286 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.574 -5.062 8.410 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.945 -3.932 9.593 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.612 -2.710 7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.092 -3.403 6.899 1.00 0.00 H new ATOM 0 HE ARG A 35 5.428 -1.915 9.195 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.938 -1.253 6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.366 0.418 5.995 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.689 0.246 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.089 1.269 7.736 1.00 0.00 H new ATOM 519 N ALA A 36 9.832 -3.535 11.864 1.00 0.00 N ATOM 520 CA ALA A 36 10.305 -3.803 13.212 1.00 0.00 C ATOM 521 C ALA A 36 10.440 -2.483 13.972 1.00 0.00 C ATOM 522 O ALA A 36 10.110 -2.407 15.155 1.00 0.00 O ATOM 523 CB ALA A 36 11.624 -4.576 13.146 1.00 0.00 C ATOM 0 H ALA A 36 10.431 -3.897 11.122 1.00 0.00 H new ATOM 0 HA ALA A 36 9.591 -4.423 13.753 1.00 0.00 H new ATOM 0 HB1 ALA A 36 11.979 -4.777 14.157 1.00 0.00 H new ATOM 0 HB2 ALA A 36 11.467 -5.519 12.622 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.367 -3.983 12.612 1.00 0.00 H new ATOM 529 N GLN A 37 10.925 -1.475 13.262 1.00 0.00 N ATOM 530 CA GLN A 37 11.108 -0.161 13.855 1.00 0.00 C ATOM 531 C GLN A 37 9.767 0.393 14.342 1.00 0.00 C ATOM 532 O GLN A 37 9.588 0.636 15.534 1.00 0.00 O ATOM 533 CB GLN A 37 11.772 0.799 12.867 1.00 0.00 C ATOM 534 CG GLN A 37 13.295 0.774 13.016 1.00 0.00 C ATOM 535 CD GLN A 37 13.819 2.121 13.519 1.00 0.00 C ATOM 536 OE1 GLN A 37 13.265 2.736 14.416 1.00 0.00 O ATOM 537 NE2 GLN A 37 14.913 2.543 12.893 1.00 0.00 N ATOM 0 H GLN A 37 11.197 -1.542 12.281 1.00 0.00 H new ATOM 0 HA GLN A 37 11.771 -0.261 14.714 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.498 0.525 11.848 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.403 1.811 13.034 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.583 -0.015 13.711 1.00 0.00 H new ATOM 0 HG3 GLN A 37 13.754 0.537 12.056 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.326 1.978 12.150 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.340 3.431 13.155 1.00 0.00 H new ATOM 546 N LYS A 38 8.860 0.577 13.394 1.00 0.00 N ATOM 547 CA LYS A 38 7.542 1.098 13.711 1.00 0.00 C ATOM 548 C LYS A 38 6.973 0.338 14.911 1.00 0.00 C ATOM 549 O LYS A 38 6.499 0.947 15.868 1.00 0.00 O ATOM 550 CB LYS A 38 6.640 1.061 12.475 1.00 0.00 C ATOM 551 CG LYS A 38 7.080 2.101 11.444 1.00 0.00 C ATOM 552 CD LYS A 38 6.739 3.517 11.913 1.00 0.00 C ATOM 553 CE LYS A 38 7.841 4.504 11.524 1.00 0.00 C ATOM 554 NZ LYS A 38 7.551 5.114 10.208 1.00 0.00 N ATOM 0 H LYS A 38 9.012 0.374 12.406 1.00 0.00 H new ATOM 0 HA LYS A 38 7.606 2.147 13.999 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.669 0.067 12.029 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.607 1.249 12.768 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.154 2.019 11.275 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.591 1.902 10.490 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.793 3.831 11.473 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.606 3.523 12.995 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.923 5.283 12.282 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.802 3.990 11.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.309 5.781 9.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.495 4.369 9.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.644 5.622 10.253 1.00 0.00 H new ATOM 568 N ALA A 39 7.038 -0.982 14.819 1.00 0.00 N ATOM 569 CA ALA A 39 6.535 -1.832 15.886 1.00 0.00 C ATOM 570 C ALA A 39 7.312 -1.542 17.172 1.00 0.00 C ATOM 571 O ALA A 39 6.731 -1.118 18.170 1.00 0.00 O ATOM 572 CB ALA A 39 6.637 -3.298 15.461 1.00 0.00 C ATOM 0 H ALA A 39 7.431 -1.484 14.023 1.00 0.00 H new ATOM 0 HA ALA A 39 5.484 -1.622 16.082 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.260 -3.936 16.261 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.045 -3.458 14.560 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.679 -3.547 15.259 1.00 0.00 H new ATOM 578 N LEU A 40 8.613 -1.783 17.106 1.00 0.00 N ATOM 579 CA LEU A 40 9.475 -1.553 18.253 1.00 0.00 C ATOM 580 C LEU A 40 9.066 -0.249 18.941 1.00 0.00 C ATOM 581 O LEU A 40 8.578 -0.265 20.069 1.00 0.00 O ATOM 582 CB LEU A 40 10.946 -1.592 17.834 1.00 0.00 C ATOM 583 CG LEU A 40 11.545 -2.983 17.614 1.00 0.00 C ATOM 584 CD1 LEU A 40 12.661 -2.940 16.568 1.00 0.00 C ATOM 585 CD2 LEU A 40 12.020 -3.591 18.935 1.00 0.00 C ATOM 0 H LEU A 40 9.091 -2.135 16.277 1.00 0.00 H new ATOM 0 HA LEU A 40 9.355 -2.351 18.986 1.00 0.00 H new ATOM 0 HB2 LEU A 40 11.056 -1.021 16.912 1.00 0.00 H new ATOM 0 HB3 LEU A 40 11.534 -1.082 18.597 1.00 0.00 H new ATOM 0 HG LEU A 40 10.763 -3.634 17.224 1.00 0.00 H new ATOM 0 HD11 LEU A 40 13.070 -3.941 16.431 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.259 -2.579 15.621 1.00 0.00 H new ATOM 0 HD13 LEU A 40 13.451 -2.269 16.906 1.00 0.00 H new ATOM 0 HD21 LEU A 40 12.441 -4.579 18.750 1.00 0.00 H new ATOM 0 HD22 LEU A 40 12.781 -2.949 19.378 1.00 0.00 H new ATOM 0 HD23 LEU A 40 11.176 -3.679 19.619 1.00 0.00 H new ATOM 597 N ALA A 41 9.280 0.849 18.231 1.00 0.00 N ATOM 598 CA ALA A 41 8.939 2.159 18.759 1.00 0.00 C ATOM 599 C ALA A 41 7.595 2.078 19.484 1.00 0.00 C ATOM 600 O ALA A 41 7.520 2.317 20.689 1.00 0.00 O ATOM 601 CB ALA A 41 8.926 3.181 17.620 1.00 0.00 C ATOM 0 H ALA A 41 9.685 0.858 17.295 1.00 0.00 H new ATOM 0 HA ALA A 41 9.685 2.487 19.483 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.670 4.164 18.016 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.912 3.222 17.157 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.187 2.886 16.875 1.00 0.00 H new ATOM 607 N SER A 42 6.566 1.740 18.721 1.00 0.00 N ATOM 608 CA SER A 42 5.228 1.625 19.276 1.00 0.00 C ATOM 609 C SER A 42 5.285 0.929 20.638 1.00 0.00 C ATOM 610 O SER A 42 4.865 1.494 21.646 1.00 0.00 O ATOM 611 CB SER A 42 4.302 0.861 18.328 1.00 0.00 C ATOM 612 OG SER A 42 3.018 0.634 18.903 1.00 0.00 O ATOM 0 H SER A 42 6.632 1.542 17.723 1.00 0.00 H new ATOM 0 HA SER A 42 4.823 2.629 19.404 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.190 1.422 17.400 1.00 0.00 H new ATOM 0 HB3 SER A 42 4.757 -0.095 18.069 1.00 0.00 H new ATOM 0 HG SER A 42 2.518 0.001 18.347 1.00 0.00 H new ATOM 618 N THR A 43 5.808 -0.289 20.623 1.00 0.00 N ATOM 619 CA THR A 43 5.925 -1.068 21.843 1.00 0.00 C ATOM 620 C THR A 43 7.278 -0.812 22.511 1.00 0.00 C ATOM 621 O THR A 43 7.844 -1.707 23.138 1.00 0.00 O ATOM 622 CB THR A 43 5.690 -2.538 21.490 1.00 0.00 C ATOM 623 OG1 THR A 43 6.926 -2.960 20.920 1.00 0.00 O ATOM 624 CG2 THR A 43 4.678 -2.713 20.357 1.00 0.00 C ATOM 0 H THR A 43 6.155 -0.755 19.785 1.00 0.00 H new ATOM 0 HA THR A 43 5.175 -0.771 22.576 1.00 0.00 H new ATOM 0 HB THR A 43 5.341 -3.072 22.374 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.061 -2.509 20.060 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.548 -3.774 20.146 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.722 -2.282 20.654 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.042 -2.207 19.463 1.00 0.00 H new ATOM 632 N GLY A 44 7.757 0.413 22.355 1.00 0.00 N ATOM 633 CA GLY A 44 9.032 0.798 22.935 1.00 0.00 C ATOM 634 C GLY A 44 10.192 0.096 22.225 1.00 0.00 C ATOM 635 O GLY A 44 10.838 0.681 21.357 1.00 0.00 O ATOM 0 H GLY A 44 7.285 1.152 21.835 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.157 1.878 22.863 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.044 0.546 23.995 1.00 0.00 H new ATOM 639 N GLY A 45 10.420 -1.148 22.619 1.00 0.00 N ATOM 640 CA GLY A 45 11.490 -1.935 22.031 1.00 0.00 C ATOM 641 C GLY A 45 12.171 -2.809 23.086 1.00 0.00 C ATOM 642 O GLY A 45 13.386 -2.736 23.268 1.00 0.00 O ATOM 0 H GLY A 45 9.882 -1.630 23.339 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.089 -2.564 21.236 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.224 -1.272 21.573 1.00 0.00 H new ATOM 646 N ARG A 46 11.360 -3.616 23.754 1.00 0.00 N ATOM 647 CA ARG A 46 11.869 -4.503 24.786 1.00 0.00 C ATOM 648 C ARG A 46 11.828 -5.955 24.306 1.00 0.00 C ATOM 649 O ARG A 46 12.829 -6.666 24.378 1.00 0.00 O ATOM 650 CB ARG A 46 11.054 -4.375 26.074 1.00 0.00 C ATOM 651 CG ARG A 46 11.696 -3.371 27.032 1.00 0.00 C ATOM 652 CD ARG A 46 12.817 -4.026 27.843 1.00 0.00 C ATOM 653 NE ARG A 46 12.671 -3.685 29.276 1.00 0.00 N ATOM 654 CZ ARG A 46 11.798 -4.276 30.103 1.00 0.00 C ATOM 655 NH1 ARG A 46 10.988 -5.240 29.645 1.00 0.00 N ATOM 656 NH2 ARG A 46 11.735 -3.903 31.388 1.00 0.00 N ATOM 0 H ARG A 46 10.353 -3.674 23.600 1.00 0.00 H new ATOM 0 HA ARG A 46 12.900 -4.214 24.992 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.039 -4.058 25.836 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.978 -5.348 26.559 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.095 -2.528 26.467 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.939 -2.972 27.707 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.787 -5.108 27.713 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.787 -3.688 27.477 1.00 0.00 H new ATOM 0 HE ARG A 46 13.272 -2.955 29.658 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.036 -5.524 28.667 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.324 -5.690 30.275 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.352 -3.169 31.737 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.070 -4.353 32.018 1.00 0.00 H new ATOM 670 N SER A 47 10.658 -6.353 23.826 1.00 0.00 N ATOM 671 CA SER A 47 10.473 -7.707 23.335 1.00 0.00 C ATOM 672 C SER A 47 10.069 -7.678 21.859 1.00 0.00 C ATOM 673 O SER A 47 9.309 -6.807 21.437 1.00 0.00 O ATOM 674 CB SER A 47 9.421 -8.453 24.158 1.00 0.00 C ATOM 675 OG SER A 47 9.513 -9.865 23.989 1.00 0.00 O ATOM 0 H SER A 47 9.830 -5.761 23.767 1.00 0.00 H new ATOM 0 HA SER A 47 11.419 -8.239 23.436 1.00 0.00 H new ATOM 0 HB2 SER A 47 9.543 -8.205 25.212 1.00 0.00 H new ATOM 0 HB3 SER A 47 8.426 -8.117 23.865 1.00 0.00 H new ATOM 0 HG SER A 47 8.826 -10.305 24.532 1.00 0.00 H new ATOM 681 N VAL A 48 10.595 -8.640 21.115 1.00 0.00 N ATOM 682 CA VAL A 48 10.298 -8.735 19.696 1.00 0.00 C ATOM 683 C VAL A 48 8.924 -9.381 19.508 1.00 0.00 C ATOM 684 O VAL A 48 8.260 -9.155 18.498 1.00 0.00 O ATOM 685 CB VAL A 48 11.417 -9.491 18.977 1.00 0.00 C ATOM 686 CG1 VAL A 48 12.742 -8.731 19.074 1.00 0.00 C ATOM 687 CG2 VAL A 48 11.559 -10.912 19.525 1.00 0.00 C ATOM 0 H VAL A 48 11.225 -9.360 21.468 1.00 0.00 H new ATOM 0 HA VAL A 48 10.254 -7.742 19.248 1.00 0.00 H new ATOM 0 HB VAL A 48 11.149 -9.564 17.923 1.00 0.00 H new ATOM 0 HG11 VAL A 48 13.521 -9.290 18.555 1.00 0.00 H new ATOM 0 HG12 VAL A 48 12.633 -7.749 18.614 1.00 0.00 H new ATOM 0 HG13 VAL A 48 13.018 -8.613 20.122 1.00 0.00 H new ATOM 0 HG21 VAL A 48 12.361 -11.427 18.997 1.00 0.00 H new ATOM 0 HG22 VAL A 48 11.793 -10.870 20.589 1.00 0.00 H new ATOM 0 HG23 VAL A 48 10.624 -11.453 19.381 1.00 0.00 H new ATOM 697 N GLN A 49 8.538 -10.173 20.498 1.00 0.00 N ATOM 698 CA GLN A 49 7.255 -10.854 20.455 1.00 0.00 C ATOM 699 C GLN A 49 6.114 -9.835 20.446 1.00 0.00 C ATOM 700 O GLN A 49 5.257 -9.866 19.564 1.00 0.00 O ATOM 701 CB GLN A 49 7.112 -11.828 21.626 1.00 0.00 C ATOM 702 CG GLN A 49 6.681 -13.213 21.138 1.00 0.00 C ATOM 703 CD GLN A 49 5.291 -13.162 20.500 1.00 0.00 C ATOM 704 OE1 GLN A 49 5.306 -12.953 19.187 1.00 0.00 O flip ATOM 705 NE2 GLN A 49 4.273 -13.303 21.157 1.00 0.00 N flip ATOM 0 H GLN A 49 9.091 -10.358 21.335 1.00 0.00 H new ATOM 0 HA GLN A 49 7.204 -11.435 19.534 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.060 -11.905 22.158 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.379 -11.444 22.336 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.404 -13.588 20.414 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.676 -13.912 21.975 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.333 -13.461 22.163 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.362 -13.263 20.700 1.00 0.00 H new ATOM 714 N THR A 50 6.139 -8.957 21.438 1.00 0.00 N ATOM 715 CA THR A 50 5.117 -7.931 21.555 1.00 0.00 C ATOM 716 C THR A 50 4.987 -7.155 20.243 1.00 0.00 C ATOM 717 O THR A 50 3.880 -6.952 19.745 1.00 0.00 O ATOM 718 CB THR A 50 5.472 -7.045 22.751 1.00 0.00 C ATOM 719 OG1 THR A 50 5.173 -7.856 23.884 1.00 0.00 O ATOM 720 CG2 THR A 50 4.531 -5.847 22.892 1.00 0.00 C ATOM 0 H THR A 50 6.851 -8.935 22.168 1.00 0.00 H new ATOM 0 HA THR A 50 4.136 -8.370 21.736 1.00 0.00 H new ATOM 0 HB THR A 50 6.498 -6.691 22.649 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.376 -7.360 24.704 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.827 -5.251 23.756 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.585 -5.234 21.992 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.509 -6.201 23.029 1.00 0.00 H new ATOM 728 N ALA A 51 6.132 -6.744 19.719 1.00 0.00 N ATOM 729 CA ALA A 51 6.160 -5.995 18.474 1.00 0.00 C ATOM 730 C ALA A 51 5.420 -6.785 17.393 1.00 0.00 C ATOM 731 O ALA A 51 4.531 -6.253 16.729 1.00 0.00 O ATOM 732 CB ALA A 51 7.610 -5.698 18.089 1.00 0.00 C ATOM 0 H ALA A 51 7.048 -6.915 20.134 1.00 0.00 H new ATOM 0 HA ALA A 51 5.651 -5.038 18.590 1.00 0.00 H new ATOM 0 HB1 ALA A 51 7.631 -5.136 17.155 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.083 -5.111 18.876 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.152 -6.635 17.961 1.00 0.00 H new ATOM 738 N CYS A 52 5.813 -8.042 17.250 1.00 0.00 N ATOM 739 CA CYS A 52 5.197 -8.910 16.260 1.00 0.00 C ATOM 740 C CYS A 52 3.683 -8.700 16.312 1.00 0.00 C ATOM 741 O CYS A 52 3.059 -8.401 15.295 1.00 0.00 O ATOM 742 CB CYS A 52 5.578 -10.376 16.479 1.00 0.00 C ATOM 743 SG CYS A 52 6.910 -10.857 15.320 1.00 0.00 S ATOM 0 H CYS A 52 6.550 -8.480 17.803 1.00 0.00 H new ATOM 0 HA CYS A 52 5.564 -8.651 15.267 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.908 -10.525 17.507 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.706 -11.013 16.329 1.00 0.00 H new ATOM 0 HG CYS A 52 7.227 -12.102 15.516 1.00 0.00 H new ATOM 749 N ASP A 53 3.135 -8.866 17.507 1.00 0.00 N ATOM 750 CA ASP A 53 1.706 -8.698 17.705 1.00 0.00 C ATOM 751 C ASP A 53 1.253 -7.395 17.044 1.00 0.00 C ATOM 752 O ASP A 53 0.217 -7.357 16.382 1.00 0.00 O ATOM 753 CB ASP A 53 1.361 -8.617 19.194 1.00 0.00 C ATOM 754 CG ASP A 53 -0.056 -9.067 19.555 1.00 0.00 C ATOM 755 OD1 ASP A 53 -0.875 -9.170 18.616 1.00 0.00 O ATOM 756 OD2 ASP A 53 -0.289 -9.296 20.761 1.00 0.00 O ATOM 0 H ASP A 53 3.656 -9.115 18.348 1.00 0.00 H new ATOM 0 HA ASP A 53 1.202 -9.558 17.264 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.073 -9.227 19.750 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.495 -7.588 19.527 1.00 0.00 H new ATOM 761 N TRP A 54 2.052 -6.357 17.246 1.00 0.00 N ATOM 762 CA TRP A 54 1.747 -5.055 16.678 1.00 0.00 C ATOM 763 C TRP A 54 1.888 -5.158 15.158 1.00 0.00 C ATOM 764 O TRP A 54 1.015 -4.706 14.418 1.00 0.00 O ATOM 765 CB TRP A 54 2.634 -3.969 17.289 1.00 0.00 C ATOM 766 CG TRP A 54 2.475 -2.595 16.635 1.00 0.00 C ATOM 767 CD1 TRP A 54 1.745 -1.556 17.064 1.00 0.00 C ATOM 768 CD2 TRP A 54 3.092 -2.150 15.409 1.00 0.00 C ATOM 769 NE1 TRP A 54 1.847 -0.478 16.208 1.00 0.00 N ATOM 770 CE2 TRP A 54 2.692 -0.851 15.169 1.00 0.00 C ATOM 771 CE3 TRP A 54 3.960 -2.823 14.531 1.00 0.00 C ATOM 772 CZ2 TRP A 54 3.110 -0.113 14.055 1.00 0.00 C ATOM 773 CZ3 TRP A 54 4.369 -2.072 13.422 1.00 0.00 C ATOM 774 CH2 TRP A 54 3.975 -0.763 13.167 1.00 0.00 C ATOM 0 H TRP A 54 2.911 -6.392 17.796 1.00 0.00 H new ATOM 0 HA TRP A 54 0.724 -4.761 16.913 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.406 -3.883 18.351 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.676 -4.279 17.211 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.151 -1.562 17.966 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.387 0.426 16.318 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.286 -3.839 14.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 2.783 0.903 13.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 5.037 -2.542 12.716 1.00 0.00 H new ATOM 0 HH2 TRP A 54 4.335 -0.250 12.287 1.00 0.00 H new ATOM 785 N LEU A 55 2.994 -5.754 14.738 1.00 0.00 N ATOM 786 CA LEU A 55 3.261 -5.922 13.319 1.00 0.00 C ATOM 787 C LEU A 55 2.008 -6.464 12.630 1.00 0.00 C ATOM 788 O LEU A 55 1.619 -5.979 11.568 1.00 0.00 O ATOM 789 CB LEU A 55 4.504 -6.788 13.107 1.00 0.00 C ATOM 790 CG LEU A 55 5.825 -6.036 12.936 1.00 0.00 C ATOM 791 CD1 LEU A 55 7.016 -6.937 13.267 1.00 0.00 C ATOM 792 CD2 LEU A 55 5.935 -5.432 11.535 1.00 0.00 C ATOM 0 H LEU A 55 3.716 -6.127 15.355 1.00 0.00 H new ATOM 0 HA LEU A 55 3.488 -4.961 12.857 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.601 -7.463 13.957 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.345 -7.407 12.224 1.00 0.00 H new ATOM 0 HG LEU A 55 5.841 -5.208 13.645 1.00 0.00 H new ATOM 0 HD11 LEU A 55 7.943 -6.378 13.137 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.939 -7.277 14.300 1.00 0.00 H new ATOM 0 HD13 LEU A 55 7.016 -7.799 12.600 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.883 -4.903 11.440 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.887 -6.227 10.791 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.113 -4.735 11.374 1.00 0.00 H new ATOM 804 N PHE A 56 1.410 -7.464 13.261 1.00 0.00 N ATOM 805 CA PHE A 56 0.208 -8.078 12.721 1.00 0.00 C ATOM 806 C PHE A 56 -1.030 -7.241 13.048 1.00 0.00 C ATOM 807 O PHE A 56 -1.789 -6.872 12.153 1.00 0.00 O ATOM 808 CB PHE A 56 0.071 -9.450 13.383 1.00 0.00 C ATOM 809 CG PHE A 56 1.322 -10.324 13.270 1.00 0.00 C ATOM 810 CD1 PHE A 56 1.946 -10.466 12.070 1.00 0.00 C ATOM 811 CD2 PHE A 56 1.810 -10.959 14.369 1.00 0.00 C ATOM 812 CE1 PHE A 56 3.107 -11.277 11.964 1.00 0.00 C ATOM 813 CE2 PHE A 56 2.971 -11.770 14.264 1.00 0.00 C ATOM 814 CZ PHE A 56 3.595 -11.912 13.064 1.00 0.00 C ATOM 0 H PHE A 56 1.735 -7.864 14.141 1.00 0.00 H new ATOM 0 HA PHE A 56 0.285 -8.155 11.636 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -0.168 -9.311 14.437 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.770 -9.977 12.932 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.558 -9.962 11.197 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.314 -10.847 15.322 1.00 0.00 H new ATOM 0 HE1 PHE A 56 3.602 -11.390 11.011 1.00 0.00 H new ATOM 0 HE2 PHE A 56 3.358 -12.274 15.137 1.00 0.00 H new ATOM 0 HZ PHE A 56 4.478 -12.529 12.984 1.00 0.00 H new