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 -163:sc= -0.0326 (180deg=-0.0441) USER MOD Set 1.2: A 52 CYS SG : rot -94:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.741 K(o=-0.74,f=-1.8!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 145:sc= 0.106 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0322 USER MOD Single : A 47 SER OG : rot 180:sc= -0.0524 USER MOD Single : A 49 GLN : amide:sc= -0.0227 X(o=-0.023,f=-0.23) USER MOD Single : A 50 THR OG1 : rot 170:sc= -0.0115 USER MOD ----------------------------------------------------------------- ATOM 297 N ALA A 22 13.812 20.788 27.842 1.00 0.00 N ATOM 298 CA ALA A 22 14.702 19.712 27.439 1.00 0.00 C ATOM 299 C ALA A 22 14.053 18.367 27.772 1.00 0.00 C ATOM 300 O ALA A 22 14.127 17.427 26.983 1.00 0.00 O ATOM 301 CB ALA A 22 16.060 19.890 28.122 1.00 0.00 C ATOM 0 HA ALA A 22 14.873 19.738 26.363 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.728 19.083 27.820 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.492 20.847 27.829 1.00 0.00 H new ATOM 0 HB3 ALA A 22 15.929 19.867 29.204 1.00 0.00 H new ATOM 307 N LEU A 23 13.433 18.319 28.942 1.00 0.00 N ATOM 308 CA LEU A 23 12.773 17.104 29.389 1.00 0.00 C ATOM 309 C LEU A 23 11.531 16.858 28.529 1.00 0.00 C ATOM 310 O LEU A 23 11.402 15.805 27.906 1.00 0.00 O ATOM 311 CB LEU A 23 12.477 17.176 30.888 1.00 0.00 C ATOM 312 CG LEU A 23 11.314 16.314 31.385 1.00 0.00 C ATOM 313 CD1 LEU A 23 11.559 14.835 31.081 1.00 0.00 C ATOM 314 CD2 LEU A 23 11.048 16.558 32.872 1.00 0.00 C ATOM 0 H LEU A 23 13.374 19.101 29.594 1.00 0.00 H new ATOM 0 HA LEU A 23 13.429 16.244 29.257 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.377 16.885 31.430 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.271 18.214 31.148 1.00 0.00 H new ATOM 0 HG LEU A 23 10.414 16.608 30.845 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.718 14.245 31.444 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.661 14.697 30.005 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.473 14.508 31.577 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.217 15.934 33.200 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.939 16.307 33.447 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.798 17.607 33.029 1.00 0.00 H new ATOM 326 N ASP A 24 10.650 17.847 28.522 1.00 0.00 N ATOM 327 CA ASP A 24 9.423 17.751 27.748 1.00 0.00 C ATOM 328 C ASP A 24 9.758 17.308 26.323 1.00 0.00 C ATOM 329 O ASP A 24 8.999 16.561 25.707 1.00 0.00 O ATOM 330 CB ASP A 24 8.715 19.105 27.669 1.00 0.00 C ATOM 331 CG ASP A 24 7.208 19.032 27.414 1.00 0.00 C ATOM 332 OD1 ASP A 24 6.777 18.004 26.850 1.00 0.00 O ATOM 333 OD2 ASP A 24 6.522 20.007 27.790 1.00 0.00 O ATOM 0 H ASP A 24 10.761 18.719 29.040 1.00 0.00 H new ATOM 0 HA ASP A 24 8.769 17.031 28.239 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.885 19.642 28.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.175 19.693 26.875 1.00 0.00 H new ATOM 338 N VAL A 25 10.895 17.786 25.840 1.00 0.00 N ATOM 339 CA VAL A 25 11.340 17.449 24.498 1.00 0.00 C ATOM 340 C VAL A 25 11.482 15.930 24.380 1.00 0.00 C ATOM 341 O VAL A 25 10.881 15.313 23.502 1.00 0.00 O ATOM 342 CB VAL A 25 12.633 18.198 24.171 1.00 0.00 C ATOM 343 CG1 VAL A 25 13.287 17.637 22.907 1.00 0.00 C ATOM 344 CG2 VAL A 25 12.377 19.700 24.036 1.00 0.00 C ATOM 0 H VAL A 25 11.522 18.405 26.354 1.00 0.00 H new ATOM 0 HA VAL A 25 10.603 17.765 23.760 1.00 0.00 H new ATOM 0 HB VAL A 25 13.325 18.049 25.000 1.00 0.00 H new ATOM 0 HG11 VAL A 25 14.204 18.187 22.697 1.00 0.00 H new ATOM 0 HG12 VAL A 25 13.522 16.583 23.056 1.00 0.00 H new ATOM 0 HG13 VAL A 25 12.601 17.740 22.066 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.312 20.209 23.803 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.659 19.876 23.235 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.977 20.087 24.973 1.00 0.00 H new ATOM 354 N LEU A 26 12.282 15.371 25.276 1.00 0.00 N ATOM 355 CA LEU A 26 12.511 13.936 25.283 1.00 0.00 C ATOM 356 C LEU A 26 11.166 13.210 25.326 1.00 0.00 C ATOM 357 O LEU A 26 10.999 12.167 24.695 1.00 0.00 O ATOM 358 CB LEU A 26 13.455 13.550 26.424 1.00 0.00 C ATOM 359 CG LEU A 26 14.949 13.723 26.146 1.00 0.00 C ATOM 360 CD1 LEU A 26 15.726 13.953 27.444 1.00 0.00 C ATOM 361 CD2 LEU A 26 15.500 12.538 25.351 1.00 0.00 C ATOM 0 H LEU A 26 12.780 15.886 26.002 1.00 0.00 H new ATOM 0 HA LEU A 26 13.012 13.625 24.366 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.197 14.146 27.300 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.272 12.507 26.683 1.00 0.00 H new ATOM 0 HG LEU A 26 15.080 14.613 25.530 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.785 14.073 27.217 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.356 14.853 27.935 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.591 13.097 28.105 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.564 12.687 25.167 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.355 11.619 25.920 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.974 12.462 24.399 1.00 0.00 H new ATOM 373 N LEU A 27 10.239 13.789 26.075 1.00 0.00 N ATOM 374 CA LEU A 27 8.914 13.210 26.208 1.00 0.00 C ATOM 375 C LEU A 27 8.231 13.190 24.839 1.00 0.00 C ATOM 376 O LEU A 27 7.428 12.302 24.554 1.00 0.00 O ATOM 377 CB LEU A 27 8.112 13.945 27.284 1.00 0.00 C ATOM 378 CG LEU A 27 8.740 13.983 28.679 1.00 0.00 C ATOM 379 CD1 LEU A 27 8.040 15.014 29.567 1.00 0.00 C ATOM 380 CD2 LEU A 27 8.748 12.591 29.314 1.00 0.00 C ATOM 0 H LEU A 27 10.380 14.654 26.596 1.00 0.00 H new ATOM 0 HA LEU A 27 8.983 12.176 26.546 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.950 14.970 26.952 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.131 13.477 27.361 1.00 0.00 H new ATOM 0 HG LEU A 27 9.779 14.297 28.578 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.505 15.021 30.553 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.129 16.003 29.117 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.986 14.754 29.665 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.199 12.646 30.305 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.725 12.225 29.401 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.325 11.909 28.689 1.00 0.00 H new ATOM 392 N SER A 28 8.576 14.178 24.027 1.00 0.00 N ATOM 393 CA SER A 28 8.006 14.285 22.694 1.00 0.00 C ATOM 394 C SER A 28 8.577 13.190 21.792 1.00 0.00 C ATOM 395 O SER A 28 7.882 12.676 20.917 1.00 0.00 O ATOM 396 CB SER A 28 8.275 15.665 22.090 1.00 0.00 C ATOM 397 OG SER A 28 7.207 16.097 21.251 1.00 0.00 O ATOM 0 H SER A 28 9.243 14.912 24.266 1.00 0.00 H new ATOM 0 HA SER A 28 6.926 14.156 22.771 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.422 16.389 22.891 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.200 15.635 21.514 1.00 0.00 H new ATOM 0 HG SER A 28 7.415 16.982 20.886 1.00 0.00 H new ATOM 403 N MET A 29 9.838 12.865 22.035 1.00 0.00 N ATOM 404 CA MET A 29 10.511 11.840 21.255 1.00 0.00 C ATOM 405 C MET A 29 9.887 10.465 21.503 1.00 0.00 C ATOM 406 O MET A 29 9.979 9.576 20.657 1.00 0.00 O ATOM 407 CB MET A 29 11.994 11.803 21.631 1.00 0.00 C ATOM 408 CG MET A 29 12.759 12.941 20.952 1.00 0.00 C ATOM 409 SD MET A 29 14.332 12.346 20.352 1.00 0.00 S ATOM 410 CE MET A 29 15.434 13.431 21.242 1.00 0.00 C ATOM 0 H MET A 29 10.412 13.293 22.761 1.00 0.00 H new ATOM 0 HA MET A 29 10.401 12.083 20.198 1.00 0.00 H new ATOM 0 HB2 MET A 29 12.101 11.883 22.713 1.00 0.00 H new ATOM 0 HB3 MET A 29 12.424 10.845 21.338 1.00 0.00 H new ATOM 0 HG2 MET A 29 12.173 13.342 20.125 1.00 0.00 H new ATOM 0 HG3 MET A 29 12.915 13.757 21.657 1.00 0.00 H new ATOM 0 HE1 MET A 29 16.419 13.412 20.775 1.00 0.00 H new ATOM 0 HE2 MET A 29 15.041 14.447 21.219 1.00 0.00 H new ATOM 0 HE3 MET A 29 15.516 13.097 22.276 1.00 0.00 H new ATOM 420 N GLY A 30 9.267 10.333 22.666 1.00 0.00 N ATOM 421 CA GLY A 30 8.628 9.081 23.035 1.00 0.00 C ATOM 422 C GLY A 30 9.334 8.437 24.229 1.00 0.00 C ATOM 423 O GLY A 30 9.293 7.219 24.397 1.00 0.00 O ATOM 0 H GLY A 30 9.193 11.072 23.365 1.00 0.00 H new ATOM 0 HA2 GLY A 30 7.581 9.261 23.281 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.643 8.397 22.187 1.00 0.00 H new ATOM 427 N PHE A 31 9.966 9.283 25.030 1.00 0.00 N ATOM 428 CA PHE A 31 10.680 8.811 26.204 1.00 0.00 C ATOM 429 C PHE A 31 9.926 9.169 27.485 1.00 0.00 C ATOM 430 O PHE A 31 9.292 10.221 27.564 1.00 0.00 O ATOM 431 CB PHE A 31 12.039 9.514 26.213 1.00 0.00 C ATOM 432 CG PHE A 31 13.086 8.856 25.310 1.00 0.00 C ATOM 433 CD1 PHE A 31 13.813 7.802 25.769 1.00 0.00 C ATOM 434 CD2 PHE A 31 13.289 9.326 24.050 1.00 0.00 C ATOM 435 CE1 PHE A 31 14.784 7.192 24.932 1.00 0.00 C ATOM 436 CE2 PHE A 31 14.260 8.716 23.213 1.00 0.00 C ATOM 437 CZ PHE A 31 14.988 7.662 23.672 1.00 0.00 C ATOM 0 H PHE A 31 9.998 10.293 24.889 1.00 0.00 H new ATOM 0 HA PHE A 31 10.783 7.727 26.166 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.903 10.549 25.900 1.00 0.00 H new ATOM 0 HB3 PHE A 31 12.418 9.537 27.235 1.00 0.00 H new ATOM 0 HD1 PHE A 31 13.652 7.429 26.770 1.00 0.00 H new ATOM 0 HD2 PHE A 31 12.712 10.163 23.686 1.00 0.00 H new ATOM 0 HE1 PHE A 31 15.361 6.355 25.296 1.00 0.00 H new ATOM 0 HE2 PHE A 31 14.421 9.088 22.212 1.00 0.00 H new ATOM 0 HZ PHE A 31 15.728 7.199 23.036 1.00 0.00 H new ATOM 447 N PRO A 32 10.022 8.251 28.484 1.00 0.00 N ATOM 448 CA PRO A 32 9.356 8.460 29.759 1.00 0.00 C ATOM 449 C PRO A 32 10.095 9.503 30.599 1.00 0.00 C ATOM 450 O PRO A 32 11.324 9.529 30.623 1.00 0.00 O ATOM 451 CB PRO A 32 9.318 7.088 30.412 1.00 0.00 C ATOM 452 CG PRO A 32 10.370 6.257 29.696 1.00 0.00 C ATOM 453 CD PRO A 32 10.764 6.995 28.427 1.00 0.00 C ATOM 0 HA PRO A 32 8.349 8.861 29.647 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.534 7.157 31.478 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.331 6.636 30.315 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.239 6.108 30.336 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.978 5.269 29.456 1.00 0.00 H new ATOM 0 HD2 PRO A 32 11.839 7.171 28.389 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.503 6.421 27.538 1.00 0.00 H new ATOM 461 N ARG A 33 9.314 10.338 31.269 1.00 0.00 N ATOM 462 CA ARG A 33 9.879 11.380 32.109 1.00 0.00 C ATOM 463 C ARG A 33 11.111 10.856 32.849 1.00 0.00 C ATOM 464 O ARG A 33 12.208 11.390 32.692 1.00 0.00 O ATOM 465 CB ARG A 33 8.855 11.881 33.129 1.00 0.00 C ATOM 466 CG ARG A 33 9.448 12.988 34.004 1.00 0.00 C ATOM 467 CD ARG A 33 8.346 13.867 34.598 1.00 0.00 C ATOM 468 NE ARG A 33 8.885 15.209 34.915 1.00 0.00 N ATOM 469 CZ ARG A 33 9.743 15.457 35.914 1.00 0.00 C ATOM 470 NH1 ARG A 33 10.165 14.456 36.699 1.00 0.00 N ATOM 471 NH2 ARG A 33 10.179 16.706 36.128 1.00 0.00 N ATOM 0 H ARG A 33 8.295 10.314 31.247 1.00 0.00 H new ATOM 0 HA ARG A 33 10.165 12.209 31.461 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.973 12.256 32.610 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.527 11.053 33.757 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.037 12.545 34.807 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.127 13.601 33.411 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.520 13.955 33.893 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.947 13.404 35.500 1.00 0.00 H new ATOM 0 HE ARG A 33 8.584 15.994 34.337 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.833 13.505 36.536 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.818 14.645 37.459 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.858 17.468 35.531 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.832 16.895 36.888 1.00 0.00 H new ATOM 485 N ALA A 34 10.889 9.817 33.640 1.00 0.00 N ATOM 486 CA ALA A 34 11.968 9.214 34.404 1.00 0.00 C ATOM 487 C ALA A 34 13.215 9.111 33.524 1.00 0.00 C ATOM 488 O ALA A 34 14.236 9.733 33.812 1.00 0.00 O ATOM 489 CB ALA A 34 11.517 7.854 34.939 1.00 0.00 C ATOM 0 H ALA A 34 9.978 9.377 33.769 1.00 0.00 H new ATOM 0 HA ALA A 34 12.222 9.834 35.264 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.326 7.402 35.512 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.647 7.986 35.582 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.256 7.203 34.105 1.00 0.00 H new ATOM 495 N ARG A 35 13.091 8.320 32.469 1.00 0.00 N ATOM 496 CA ARG A 35 14.196 8.126 31.544 1.00 0.00 C ATOM 497 C ARG A 35 14.927 9.449 31.307 1.00 0.00 C ATOM 498 O ARG A 35 16.117 9.566 31.595 1.00 0.00 O ATOM 499 CB ARG A 35 13.703 7.576 30.205 1.00 0.00 C ATOM 500 CG ARG A 35 14.250 6.168 29.956 1.00 0.00 C ATOM 501 CD ARG A 35 13.747 5.189 31.019 1.00 0.00 C ATOM 502 NE ARG A 35 14.665 4.033 31.116 1.00 0.00 N ATOM 503 CZ ARG A 35 14.709 3.031 30.227 1.00 0.00 C ATOM 504 NH1 ARG A 35 13.887 3.039 29.169 1.00 0.00 N ATOM 505 NH2 ARG A 35 15.575 2.023 30.396 1.00 0.00 N ATOM 0 H ARG A 35 12.242 7.805 32.233 1.00 0.00 H new ATOM 0 HA ARG A 35 14.880 7.404 31.990 1.00 0.00 H new ATOM 0 HB2 ARG A 35 12.613 7.554 30.196 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.015 8.239 29.398 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.945 5.825 28.967 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.340 6.191 29.964 1.00 0.00 H new ATOM 0 HD2 ARG A 35 13.678 5.691 31.984 1.00 0.00 H new ATOM 0 HD3 ARG A 35 12.744 4.847 30.765 1.00 0.00 H new ATOM 0 HE ARG A 35 15.305 3.996 31.910 1.00 0.00 H new ATOM 0 HH11 ARG A 35 13.228 3.807 29.041 1.00 0.00 H new ATOM 0 HH12 ARG A 35 13.920 2.277 28.492 1.00 0.00 H new ATOM 0 HH21 ARG A 35 16.201 2.018 31.201 1.00 0.00 H new ATOM 0 HH22 ARG A 35 15.608 1.260 29.719 1.00 0.00 H new ATOM 519 N ALA A 36 14.183 10.413 30.783 1.00 0.00 N ATOM 520 CA ALA A 36 14.746 11.723 30.503 1.00 0.00 C ATOM 521 C ALA A 36 15.339 12.304 31.789 1.00 0.00 C ATOM 522 O ALA A 36 16.414 12.902 31.766 1.00 0.00 O ATOM 523 CB ALA A 36 13.666 12.624 29.900 1.00 0.00 C ATOM 0 H ALA A 36 13.196 10.313 30.545 1.00 0.00 H new ATOM 0 HA ALA A 36 15.552 11.647 29.773 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.088 13.607 29.690 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.298 12.181 28.974 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.842 12.726 30.606 1.00 0.00 H new ATOM 529 N GLN A 37 14.612 12.108 32.879 1.00 0.00 N ATOM 530 CA GLN A 37 15.053 12.605 34.171 1.00 0.00 C ATOM 531 C GLN A 37 16.402 11.987 34.546 1.00 0.00 C ATOM 532 O GLN A 37 17.402 12.694 34.660 1.00 0.00 O ATOM 533 CB GLN A 37 14.005 12.329 35.251 1.00 0.00 C ATOM 534 CG GLN A 37 13.014 13.489 35.363 1.00 0.00 C ATOM 535 CD GLN A 37 13.290 14.328 36.612 1.00 0.00 C ATOM 536 OE1 GLN A 37 13.790 13.848 37.616 1.00 0.00 O ATOM 537 NE2 GLN A 37 12.937 15.605 36.495 1.00 0.00 N ATOM 0 H GLN A 37 13.721 11.612 32.894 1.00 0.00 H new ATOM 0 HA GLN A 37 15.178 13.685 34.099 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.469 11.410 35.016 1.00 0.00 H new ATOM 0 HB3 GLN A 37 14.499 12.174 36.210 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.083 14.118 34.476 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.996 13.100 35.399 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.523 15.942 35.626 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.080 16.247 37.274 1.00 0.00 H new ATOM 546 N LYS A 38 16.386 10.675 34.727 1.00 0.00 N ATOM 547 CA LYS A 38 17.595 9.954 35.086 1.00 0.00 C ATOM 548 C LYS A 38 18.753 10.444 34.214 1.00 0.00 C ATOM 549 O LYS A 38 19.832 10.745 34.721 1.00 0.00 O ATOM 550 CB LYS A 38 17.362 8.444 35.008 1.00 0.00 C ATOM 551 CG LYS A 38 18.481 7.679 35.718 1.00 0.00 C ATOM 552 CD LYS A 38 17.910 6.562 36.595 1.00 0.00 C ATOM 553 CE LYS A 38 17.530 5.344 35.752 1.00 0.00 C ATOM 554 NZ LYS A 38 17.200 4.193 36.623 1.00 0.00 N ATOM 0 H LYS A 38 15.554 10.092 34.632 1.00 0.00 H new ATOM 0 HA LYS A 38 17.867 10.157 36.122 1.00 0.00 H new ATOM 0 HB2 LYS A 38 16.403 8.197 35.462 1.00 0.00 H new ATOM 0 HB3 LYS A 38 17.310 8.134 33.964 1.00 0.00 H new ATOM 0 HG2 LYS A 38 19.162 7.255 34.980 1.00 0.00 H new ATOM 0 HG3 LYS A 38 19.064 8.366 36.331 1.00 0.00 H new ATOM 0 HD2 LYS A 38 18.645 6.274 37.347 1.00 0.00 H new ATOM 0 HD3 LYS A 38 17.033 6.927 37.130 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.676 5.585 35.119 1.00 0.00 H new ATOM 0 HE3 LYS A 38 18.355 5.081 35.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.944 3.374 36.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.025 3.954 37.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.399 4.441 37.238 1.00 0.00 H new ATOM 568 N ALA A 39 18.490 10.507 32.917 1.00 0.00 N ATOM 569 CA ALA A 39 19.496 10.955 31.970 1.00 0.00 C ATOM 570 C ALA A 39 19.890 12.398 32.294 1.00 0.00 C ATOM 571 O ALA A 39 21.046 12.673 32.610 1.00 0.00 O ATOM 572 CB ALA A 39 18.961 10.803 30.545 1.00 0.00 C ATOM 0 H ALA A 39 17.594 10.255 32.500 1.00 0.00 H new ATOM 0 HA ALA A 39 20.394 10.343 32.048 1.00 0.00 H new ATOM 0 HB1 ALA A 39 19.716 11.139 29.835 1.00 0.00 H new ATOM 0 HB2 ALA A 39 18.725 9.756 30.355 1.00 0.00 H new ATOM 0 HB3 ALA A 39 18.060 11.405 30.429 1.00 0.00 H new ATOM 578 N LEU A 40 18.905 13.280 32.204 1.00 0.00 N ATOM 579 CA LEU A 40 19.134 14.687 32.484 1.00 0.00 C ATOM 580 C LEU A 40 20.053 14.818 33.700 1.00 0.00 C ATOM 581 O LEU A 40 21.046 15.543 33.657 1.00 0.00 O ATOM 582 CB LEU A 40 17.803 15.427 32.636 1.00 0.00 C ATOM 583 CG LEU A 40 17.106 15.827 31.334 1.00 0.00 C ATOM 584 CD1 LEU A 40 15.586 15.835 31.507 1.00 0.00 C ATOM 585 CD2 LEU A 40 17.632 17.170 30.822 1.00 0.00 C ATOM 0 H LEU A 40 17.947 13.047 31.941 1.00 0.00 H new ATOM 0 HA LEU A 40 19.643 15.164 31.647 1.00 0.00 H new ATOM 0 HB2 LEU A 40 17.123 14.797 33.210 1.00 0.00 H new ATOM 0 HB3 LEU A 40 17.976 16.328 33.224 1.00 0.00 H new ATOM 0 HG LEU A 40 17.340 15.079 30.576 1.00 0.00 H new ATOM 0 HD11 LEU A 40 15.114 16.123 30.567 1.00 0.00 H new ATOM 0 HD12 LEU A 40 15.247 14.839 31.793 1.00 0.00 H new ATOM 0 HD13 LEU A 40 15.312 16.549 32.284 1.00 0.00 H new ATOM 0 HD21 LEU A 40 17.121 17.432 29.896 1.00 0.00 H new ATOM 0 HD22 LEU A 40 17.447 17.942 31.569 1.00 0.00 H new ATOM 0 HD23 LEU A 40 18.703 17.094 30.636 1.00 0.00 H new ATOM 597 N ALA A 41 19.689 14.106 34.756 1.00 0.00 N ATOM 598 CA ALA A 41 20.468 14.133 35.982 1.00 0.00 C ATOM 599 C ALA A 41 21.934 13.841 35.656 1.00 0.00 C ATOM 600 O ALA A 41 22.800 14.690 35.860 1.00 0.00 O ATOM 601 CB ALA A 41 19.882 13.134 36.982 1.00 0.00 C ATOM 0 H ALA A 41 18.864 13.506 34.788 1.00 0.00 H new ATOM 0 HA ALA A 41 20.423 15.119 36.444 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.467 13.154 37.902 1.00 0.00 H new ATOM 0 HB2 ALA A 41 18.849 13.403 37.203 1.00 0.00 H new ATOM 0 HB3 ALA A 41 19.912 12.132 36.555 1.00 0.00 H new ATOM 607 N SER A 42 22.167 12.636 35.156 1.00 0.00 N ATOM 608 CA SER A 42 23.513 12.221 34.800 1.00 0.00 C ATOM 609 C SER A 42 24.217 13.338 34.026 1.00 0.00 C ATOM 610 O SER A 42 25.372 13.658 34.305 1.00 0.00 O ATOM 611 CB SER A 42 23.492 10.934 33.973 1.00 0.00 C ATOM 612 OG SER A 42 22.943 11.143 32.674 1.00 0.00 O ATOM 0 H SER A 42 21.446 11.934 34.989 1.00 0.00 H new ATOM 0 HA SER A 42 24.064 12.021 35.719 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.506 10.546 33.880 1.00 0.00 H new ATOM 0 HB3 SER A 42 22.908 10.177 34.496 1.00 0.00 H new ATOM 0 HG SER A 42 23.410 10.575 32.026 1.00 0.00 H new ATOM 618 N THR A 43 23.493 13.899 33.069 1.00 0.00 N ATOM 619 CA THR A 43 24.034 14.973 32.253 1.00 0.00 C ATOM 620 C THR A 43 23.550 16.330 32.768 1.00 0.00 C ATOM 621 O THR A 43 23.352 17.259 31.987 1.00 0.00 O ATOM 622 CB THR A 43 23.648 14.702 30.798 1.00 0.00 C ATOM 623 OG1 THR A 43 22.228 14.587 30.831 1.00 0.00 O ATOM 624 CG2 THR A 43 24.121 13.330 30.312 1.00 0.00 C ATOM 0 H THR A 43 22.536 13.630 32.840 1.00 0.00 H new ATOM 0 HA THR A 43 25.122 15.007 32.314 1.00 0.00 H new ATOM 0 HB THR A 43 24.070 15.479 30.160 1.00 0.00 H new ATOM 0 HG1 THR A 43 21.893 14.412 29.927 1.00 0.00 H new ATOM 0 HG21 THR A 43 23.821 13.189 29.274 1.00 0.00 H new ATOM 0 HG22 THR A 43 25.207 13.272 30.387 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.672 12.551 30.929 1.00 0.00 H new ATOM 632 N GLY A 44 23.372 16.400 34.079 1.00 0.00 N ATOM 633 CA GLY A 44 22.914 17.628 34.707 1.00 0.00 C ATOM 634 C GLY A 44 21.550 18.050 34.157 1.00 0.00 C ATOM 635 O GLY A 44 20.514 17.680 34.707 1.00 0.00 O ATOM 0 H GLY A 44 23.537 15.627 34.723 1.00 0.00 H new ATOM 0 HA2 GLY A 44 22.847 17.486 35.786 1.00 0.00 H new ATOM 0 HA3 GLY A 44 23.641 18.422 34.535 1.00 0.00 H new ATOM 639 N GLY A 45 21.594 18.818 33.078 1.00 0.00 N ATOM 640 CA GLY A 45 20.375 19.294 32.448 1.00 0.00 C ATOM 641 C GLY A 45 20.650 20.523 31.580 1.00 0.00 C ATOM 642 O GLY A 45 20.117 21.601 31.837 1.00 0.00 O ATOM 0 H GLY A 45 22.455 19.122 32.624 1.00 0.00 H new ATOM 0 HA2 GLY A 45 19.944 18.501 31.836 1.00 0.00 H new ATOM 0 HA3 GLY A 45 19.639 19.542 33.213 1.00 0.00 H new ATOM 646 N ARG A 46 21.482 20.320 30.569 1.00 0.00 N ATOM 647 CA ARG A 46 21.835 21.399 29.662 1.00 0.00 C ATOM 648 C ARG A 46 21.146 21.202 28.310 1.00 0.00 C ATOM 649 O ARG A 46 20.418 22.078 27.847 1.00 0.00 O ATOM 650 CB ARG A 46 23.348 21.468 29.450 1.00 0.00 C ATOM 651 CG ARG A 46 23.749 22.784 28.780 1.00 0.00 C ATOM 652 CD ARG A 46 25.205 23.136 29.091 1.00 0.00 C ATOM 653 NE ARG A 46 25.261 24.312 29.988 1.00 0.00 N ATOM 654 CZ ARG A 46 25.013 25.569 29.595 1.00 0.00 C ATOM 655 NH1 ARG A 46 24.690 25.821 28.319 1.00 0.00 N ATOM 656 NH2 ARG A 46 25.087 26.574 30.478 1.00 0.00 N ATOM 0 H ARG A 46 21.922 19.424 30.358 1.00 0.00 H new ATOM 0 HA ARG A 46 21.500 22.333 30.112 1.00 0.00 H new ATOM 0 HB2 ARG A 46 23.858 21.374 30.409 1.00 0.00 H new ATOM 0 HB3 ARG A 46 23.671 20.629 28.834 1.00 0.00 H new ATOM 0 HG2 ARG A 46 23.613 22.703 27.702 1.00 0.00 H new ATOM 0 HG3 ARG A 46 23.096 23.586 29.125 1.00 0.00 H new ATOM 0 HD2 ARG A 46 25.701 22.286 29.560 1.00 0.00 H new ATOM 0 HD3 ARG A 46 25.742 23.348 28.166 1.00 0.00 H new ATOM 0 HE ARG A 46 25.503 24.156 30.966 1.00 0.00 H new ATOM 0 HH11 ARG A 46 24.633 25.056 27.647 1.00 0.00 H new ATOM 0 HH12 ARG A 46 24.501 26.778 28.020 1.00 0.00 H new ATOM 0 HH21 ARG A 46 25.332 26.382 31.449 1.00 0.00 H new ATOM 0 HH22 ARG A 46 24.898 27.531 30.179 1.00 0.00 H new ATOM 670 N SER A 47 21.400 20.045 27.715 1.00 0.00 N ATOM 671 CA SER A 47 20.813 19.722 26.426 1.00 0.00 C ATOM 672 C SER A 47 20.140 18.350 26.487 1.00 0.00 C ATOM 673 O SER A 47 20.362 17.586 27.425 1.00 0.00 O ATOM 674 CB SER A 47 21.869 19.747 25.319 1.00 0.00 C ATOM 675 OG SER A 47 21.288 19.620 24.024 1.00 0.00 O ATOM 0 H SER A 47 22.004 19.320 28.102 1.00 0.00 H new ATOM 0 HA SER A 47 20.063 20.477 26.192 1.00 0.00 H new ATOM 0 HB2 SER A 47 22.430 20.680 25.375 1.00 0.00 H new ATOM 0 HB3 SER A 47 22.580 18.937 25.478 1.00 0.00 H new ATOM 0 HG SER A 47 21.994 19.642 23.345 1.00 0.00 H new ATOM 681 N VAL A 48 19.330 18.078 25.474 1.00 0.00 N ATOM 682 CA VAL A 48 18.623 16.811 25.401 1.00 0.00 C ATOM 683 C VAL A 48 19.521 15.768 24.731 1.00 0.00 C ATOM 684 O VAL A 48 19.453 14.584 25.057 1.00 0.00 O ATOM 685 CB VAL A 48 17.286 16.998 24.681 1.00 0.00 C ATOM 686 CG1 VAL A 48 16.324 17.839 25.523 1.00 0.00 C ATOM 687 CG2 VAL A 48 17.490 17.620 23.298 1.00 0.00 C ATOM 0 H VAL A 48 19.148 18.714 24.697 1.00 0.00 H new ATOM 0 HA VAL A 48 18.390 16.446 26.401 1.00 0.00 H new ATOM 0 HB VAL A 48 16.839 16.013 24.543 1.00 0.00 H new ATOM 0 HG11 VAL A 48 15.381 17.957 24.989 1.00 0.00 H new ATOM 0 HG12 VAL A 48 16.142 17.340 26.475 1.00 0.00 H new ATOM 0 HG13 VAL A 48 16.763 18.820 25.706 1.00 0.00 H new ATOM 0 HG21 VAL A 48 16.524 17.742 22.808 1.00 0.00 H new ATOM 0 HG22 VAL A 48 17.969 18.594 23.404 1.00 0.00 H new ATOM 0 HG23 VAL A 48 18.123 16.968 22.696 1.00 0.00 H new ATOM 697 N GLN A 49 20.342 16.247 23.807 1.00 0.00 N ATOM 698 CA GLN A 49 21.252 15.371 23.089 1.00 0.00 C ATOM 699 C GLN A 49 22.111 14.576 24.074 1.00 0.00 C ATOM 700 O GLN A 49 22.074 13.346 24.084 1.00 0.00 O ATOM 701 CB GLN A 49 22.126 16.167 22.118 1.00 0.00 C ATOM 702 CG GLN A 49 22.663 15.268 21.002 1.00 0.00 C ATOM 703 CD GLN A 49 21.648 15.139 19.865 1.00 0.00 C ATOM 704 OE1 GLN A 49 21.122 16.114 19.354 1.00 0.00 O ATOM 705 NE2 GLN A 49 21.402 13.884 19.500 1.00 0.00 N ATOM 0 H GLN A 49 20.396 17.230 23.540 1.00 0.00 H new ATOM 0 HA GLN A 49 20.662 14.667 22.502 1.00 0.00 H new ATOM 0 HB2 GLN A 49 21.546 16.983 21.686 1.00 0.00 H new ATOM 0 HB3 GLN A 49 22.958 16.619 22.658 1.00 0.00 H new ATOM 0 HG2 GLN A 49 23.596 15.679 20.616 1.00 0.00 H new ATOM 0 HG3 GLN A 49 22.892 14.281 21.404 1.00 0.00 H new ATOM 0 HE21 GLN A 49 21.877 13.114 19.970 1.00 0.00 H new ATOM 0 HE22 GLN A 49 20.738 13.692 18.750 1.00 0.00 H new ATOM 714 N THR A 50 22.865 15.310 24.879 1.00 0.00 N ATOM 715 CA THR A 50 23.733 14.688 25.865 1.00 0.00 C ATOM 716 C THR A 50 22.985 13.580 26.609 1.00 0.00 C ATOM 717 O THR A 50 23.553 12.527 26.895 1.00 0.00 O ATOM 718 CB THR A 50 24.264 15.787 26.787 1.00 0.00 C ATOM 719 OG1 THR A 50 24.943 15.077 27.819 1.00 0.00 O ATOM 720 CG2 THR A 50 23.144 16.529 27.520 1.00 0.00 C ATOM 0 H THR A 50 22.893 16.330 24.869 1.00 0.00 H new ATOM 0 HA THR A 50 24.585 14.201 25.391 1.00 0.00 H new ATOM 0 HB THR A 50 24.849 16.498 26.204 1.00 0.00 H new ATOM 0 HG1 THR A 50 25.452 15.708 28.369 1.00 0.00 H new ATOM 0 HG21 THR A 50 23.576 17.298 28.161 1.00 0.00 H new ATOM 0 HG22 THR A 50 22.479 16.994 26.792 1.00 0.00 H new ATOM 0 HG23 THR A 50 22.579 15.824 28.130 1.00 0.00 H new ATOM 728 N ALA A 51 21.723 13.855 26.902 1.00 0.00 N ATOM 729 CA ALA A 51 20.892 12.894 27.607 1.00 0.00 C ATOM 730 C ALA A 51 20.719 11.644 26.743 1.00 0.00 C ATOM 731 O ALA A 51 20.977 10.530 27.196 1.00 0.00 O ATOM 732 CB ALA A 51 19.554 13.543 27.968 1.00 0.00 C ATOM 0 H ALA A 51 21.255 14.730 26.664 1.00 0.00 H new ATOM 0 HA ALA A 51 21.367 12.587 28.539 1.00 0.00 H new ATOM 0 HB1 ALA A 51 18.931 12.822 28.497 1.00 0.00 H new ATOM 0 HB2 ALA A 51 19.730 14.408 28.607 1.00 0.00 H new ATOM 0 HB3 ALA A 51 19.047 13.862 27.057 1.00 0.00 H new ATOM 738 N CYS A 52 20.283 11.870 25.512 1.00 0.00 N ATOM 739 CA CYS A 52 20.073 10.776 24.579 1.00 0.00 C ATOM 740 C CYS A 52 21.268 9.826 24.676 1.00 0.00 C ATOM 741 O CYS A 52 21.098 8.629 24.904 1.00 0.00 O ATOM 742 CB CYS A 52 19.860 11.282 23.151 1.00 0.00 C ATOM 743 SG CYS A 52 18.071 11.393 22.786 1.00 0.00 S ATOM 0 H CYS A 52 20.069 12.795 25.139 1.00 0.00 H new ATOM 0 HA CYS A 52 19.161 10.240 24.843 1.00 0.00 H new ATOM 0 HB2 CYS A 52 20.325 12.260 23.030 1.00 0.00 H new ATOM 0 HB3 CYS A 52 20.343 10.609 22.442 1.00 0.00 H new ATOM 0 HG CYS A 52 17.676 10.296 22.211 1.00 0.00 H new ATOM 749 N ASP A 53 22.451 10.395 24.498 1.00 0.00 N ATOM 750 CA ASP A 53 23.675 9.613 24.563 1.00 0.00 C ATOM 751 C ASP A 53 23.628 8.701 25.790 1.00 0.00 C ATOM 752 O ASP A 53 23.756 7.484 25.669 1.00 0.00 O ATOM 753 CB ASP A 53 24.901 10.519 24.693 1.00 0.00 C ATOM 754 CG ASP A 53 26.241 9.837 24.412 1.00 0.00 C ATOM 755 OD1 ASP A 53 26.298 8.601 24.590 1.00 0.00 O ATOM 756 OD2 ASP A 53 27.180 10.567 24.026 1.00 0.00 O ATOM 0 H ASP A 53 22.589 11.388 24.309 1.00 0.00 H new ATOM 0 HA ASP A 53 23.753 9.031 23.645 1.00 0.00 H new ATOM 0 HB2 ASP A 53 24.787 11.359 24.008 1.00 0.00 H new ATOM 0 HB3 ASP A 53 24.924 10.931 25.702 1.00 0.00 H new ATOM 761 N TRP A 54 23.445 9.325 26.945 1.00 0.00 N ATOM 762 CA TRP A 54 23.380 8.585 28.193 1.00 0.00 C ATOM 763 C TRP A 54 22.242 7.569 28.082 1.00 0.00 C ATOM 764 O TRP A 54 22.432 6.386 28.363 1.00 0.00 O ATOM 765 CB TRP A 54 23.221 9.532 29.384 1.00 0.00 C ATOM 766 CG TRP A 54 23.300 8.838 30.746 1.00 0.00 C ATOM 767 CD1 TRP A 54 24.330 8.815 31.602 1.00 0.00 C ATOM 768 CD2 TRP A 54 22.258 8.063 31.377 1.00 0.00 C ATOM 769 NE1 TRP A 54 24.031 8.085 32.734 1.00 0.00 N ATOM 770 CE2 TRP A 54 22.731 7.613 32.593 1.00 0.00 C ATOM 771 CE3 TRP A 54 20.960 7.753 30.935 1.00 0.00 C ATOM 772 CZ2 TRP A 54 21.971 6.827 33.467 1.00 0.00 C ATOM 773 CZ3 TRP A 54 20.214 6.966 31.819 1.00 0.00 C ATOM 774 CH2 TRP A 54 20.675 6.505 33.047 1.00 0.00 C ATOM 0 H TRP A 54 23.340 10.335 27.042 1.00 0.00 H new ATOM 0 HA TRP A 54 24.311 8.047 28.371 1.00 0.00 H new ATOM 0 HB2 TRP A 54 23.995 10.297 29.332 1.00 0.00 H new ATOM 0 HB3 TRP A 54 22.262 10.043 29.303 1.00 0.00 H new ATOM 0 HD1 TRP A 54 25.276 9.306 31.428 1.00 0.00 H new ATOM 0 HE1 TRP A 54 24.650 7.922 33.528 1.00 0.00 H new ATOM 0 HE3 TRP A 54 20.570 8.095 29.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 22.363 6.487 34.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 19.209 6.698 31.527 1.00 0.00 H new ATOM 0 HH2 TRP A 54 20.036 5.901 33.674 1.00 0.00 H new ATOM 785 N LEU A 55 21.085 8.067 27.671 1.00 0.00 N ATOM 786 CA LEU A 55 19.916 7.216 27.519 1.00 0.00 C ATOM 787 C LEU A 55 20.331 5.900 26.859 1.00 0.00 C ATOM 788 O LEU A 55 19.784 4.844 27.173 1.00 0.00 O ATOM 789 CB LEU A 55 18.808 7.958 26.770 1.00 0.00 C ATOM 790 CG LEU A 55 17.742 8.628 27.639 1.00 0.00 C ATOM 791 CD1 LEU A 55 17.046 9.760 26.880 1.00 0.00 C ATOM 792 CD2 LEU A 55 16.744 7.598 28.174 1.00 0.00 C ATOM 0 H LEU A 55 20.932 9.048 27.439 1.00 0.00 H new ATOM 0 HA LEU A 55 19.497 6.965 28.494 1.00 0.00 H new ATOM 0 HB2 LEU A 55 19.269 8.721 26.143 1.00 0.00 H new ATOM 0 HB3 LEU A 55 18.313 7.253 26.102 1.00 0.00 H new ATOM 0 HG LEU A 55 18.237 9.076 28.501 1.00 0.00 H new ATOM 0 HD11 LEU A 55 16.293 10.219 27.521 1.00 0.00 H new ATOM 0 HD12 LEU A 55 17.782 10.510 26.590 1.00 0.00 H new ATOM 0 HD13 LEU A 55 16.566 9.358 25.987 1.00 0.00 H new ATOM 0 HD21 LEU A 55 15.997 8.100 28.789 1.00 0.00 H new ATOM 0 HD22 LEU A 55 16.252 7.100 27.339 1.00 0.00 H new ATOM 0 HD23 LEU A 55 17.272 6.859 28.776 1.00 0.00 H new ATOM 804 N PHE A 56 21.294 6.006 25.955 1.00 0.00 N ATOM 805 CA PHE A 56 21.788 4.837 25.248 1.00 0.00 C ATOM 806 C PHE A 56 22.867 4.119 26.061 1.00 0.00 C ATOM 807 O PHE A 56 22.778 2.914 26.289 1.00 0.00 O ATOM 808 CB PHE A 56 22.401 5.334 23.937 1.00 0.00 C ATOM 809 CG PHE A 56 21.497 6.284 23.148 1.00 0.00 C ATOM 810 CD1 PHE A 56 20.146 6.184 23.258 1.00 0.00 C ATOM 811 CD2 PHE A 56 22.046 7.227 22.336 1.00 0.00 C ATOM 812 CE1 PHE A 56 19.307 7.066 22.526 1.00 0.00 C ATOM 813 CE2 PHE A 56 21.207 8.109 21.604 1.00 0.00 C ATOM 814 CZ PHE A 56 19.855 8.009 21.715 1.00 0.00 C ATOM 0 H PHE A 56 21.745 6.883 25.696 1.00 0.00 H new ATOM 0 HA PHE A 56 20.973 4.134 25.076 1.00 0.00 H new ATOM 0 HB2 PHE A 56 23.340 5.841 24.156 1.00 0.00 H new ATOM 0 HB3 PHE A 56 22.642 4.474 23.311 1.00 0.00 H new ATOM 0 HD1 PHE A 56 19.711 5.434 23.902 1.00 0.00 H new ATOM 0 HD2 PHE A 56 23.120 7.305 22.248 1.00 0.00 H new ATOM 0 HE1 PHE A 56 18.233 6.987 22.614 1.00 0.00 H new ATOM 0 HE2 PHE A 56 21.642 8.859 20.960 1.00 0.00 H new ATOM 0 HZ PHE A 56 19.217 8.679 21.158 1.00 0.00 H new