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 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 52 CYS SG : rot -170:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0682) USER MOD Single : A 42 SER OG : rot 102:sc= 1.09 USER MOD Single : A 43 THR OG1 : rot -150:sc= 0.0166 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.24 K(o=-0.24,f=-1.7!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 297 N ALA A 22 12.573 -8.517 16.257 1.00 0.00 N ATOM 298 CA ALA A 22 11.516 -7.533 16.423 1.00 0.00 C ATOM 299 C ALA A 22 10.225 -8.069 15.802 1.00 0.00 C ATOM 300 O ALA A 22 9.144 -7.896 16.363 1.00 0.00 O ATOM 301 CB ALA A 22 11.953 -6.205 15.802 1.00 0.00 C ATOM 0 HA ALA A 22 11.323 -7.351 17.480 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.161 -5.467 15.926 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.858 -5.852 16.297 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.152 -6.348 14.740 1.00 0.00 H new ATOM 307 N LEU A 23 10.379 -8.710 14.653 1.00 0.00 N ATOM 308 CA LEU A 23 9.239 -9.273 13.950 1.00 0.00 C ATOM 309 C LEU A 23 8.723 -10.492 14.717 1.00 0.00 C ATOM 310 O LEU A 23 7.538 -10.573 15.037 1.00 0.00 O ATOM 311 CB LEU A 23 9.600 -9.570 12.494 1.00 0.00 C ATOM 312 CG LEU A 23 8.762 -10.647 11.801 1.00 0.00 C ATOM 313 CD1 LEU A 23 7.275 -10.290 11.835 1.00 0.00 C ATOM 314 CD2 LEU A 23 9.260 -10.896 10.376 1.00 0.00 C ATOM 0 H LEU A 23 11.277 -8.852 14.191 1.00 0.00 H new ATOM 0 HA LEU A 23 8.422 -8.552 13.910 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.512 -8.646 11.923 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.647 -9.871 12.454 1.00 0.00 H new ATOM 0 HG LEU A 23 8.881 -11.580 12.351 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.702 -11.071 11.336 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.945 -10.203 12.870 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.117 -9.341 11.323 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.648 -11.665 9.906 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.189 -9.974 9.800 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.298 -11.227 10.406 1.00 0.00 H new ATOM 326 N ASP A 24 9.639 -11.410 14.991 1.00 0.00 N ATOM 327 CA ASP A 24 9.292 -12.621 15.714 1.00 0.00 C ATOM 328 C ASP A 24 8.516 -12.249 16.980 1.00 0.00 C ATOM 329 O ASP A 24 7.591 -12.957 17.375 1.00 0.00 O ATOM 330 CB ASP A 24 10.546 -13.389 16.136 1.00 0.00 C ATOM 331 CG ASP A 24 10.383 -14.909 16.199 1.00 0.00 C ATOM 332 OD1 ASP A 24 9.239 -15.347 16.450 1.00 0.00 O ATOM 333 OD2 ASP A 24 11.405 -15.598 15.994 1.00 0.00 O ATOM 0 H ASP A 24 10.621 -11.339 14.725 1.00 0.00 H new ATOM 0 HA ASP A 24 8.691 -13.247 15.055 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.350 -13.154 15.439 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.860 -13.031 17.117 1.00 0.00 H new ATOM 338 N VAL A 25 8.922 -11.140 17.580 1.00 0.00 N ATOM 339 CA VAL A 25 8.277 -10.666 18.792 1.00 0.00 C ATOM 340 C VAL A 25 6.792 -10.425 18.514 1.00 0.00 C ATOM 341 O VAL A 25 5.932 -10.939 19.227 1.00 0.00 O ATOM 342 CB VAL A 25 8.997 -9.421 19.316 1.00 0.00 C ATOM 343 CG1 VAL A 25 8.196 -8.755 20.436 1.00 0.00 C ATOM 344 CG2 VAL A 25 10.414 -9.763 19.782 1.00 0.00 C ATOM 0 H VAL A 25 9.690 -10.556 17.249 1.00 0.00 H new ATOM 0 HA VAL A 25 8.343 -11.418 19.578 1.00 0.00 H new ATOM 0 HB VAL A 25 9.078 -8.709 18.494 1.00 0.00 H new ATOM 0 HG11 VAL A 25 8.730 -7.873 20.790 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.218 -8.459 20.057 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.069 -9.457 21.260 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.904 -8.861 20.150 1.00 0.00 H new ATOM 0 HG22 VAL A 25 10.366 -10.501 20.582 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.983 -10.170 18.947 1.00 0.00 H new ATOM 354 N LEU A 26 6.537 -9.643 17.476 1.00 0.00 N ATOM 355 CA LEU A 26 5.171 -9.327 17.094 1.00 0.00 C ATOM 356 C LEU A 26 4.397 -10.627 16.865 1.00 0.00 C ATOM 357 O LEU A 26 3.239 -10.743 17.263 1.00 0.00 O ATOM 358 CB LEU A 26 5.155 -8.381 15.892 1.00 0.00 C ATOM 359 CG LEU A 26 5.435 -6.908 16.193 1.00 0.00 C ATOM 360 CD1 LEU A 26 6.199 -6.248 15.044 1.00 0.00 C ATOM 361 CD2 LEU A 26 4.142 -6.161 16.526 1.00 0.00 C ATOM 0 H LEU A 26 7.253 -9.218 16.887 1.00 0.00 H new ATOM 0 HA LEU A 26 4.665 -8.791 17.897 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.893 -8.730 15.170 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.180 -8.454 15.411 1.00 0.00 H new ATOM 0 HG LEU A 26 6.073 -6.856 17.075 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.385 -5.201 15.284 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.150 -6.761 14.897 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.608 -6.311 14.130 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.369 -5.116 16.736 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.459 -6.221 15.679 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.675 -6.614 17.401 1.00 0.00 H new ATOM 373 N LEU A 27 5.068 -11.572 16.223 1.00 0.00 N ATOM 374 CA LEU A 27 4.458 -12.859 15.936 1.00 0.00 C ATOM 375 C LEU A 27 4.006 -13.508 17.246 1.00 0.00 C ATOM 376 O LEU A 27 2.970 -14.171 17.289 1.00 0.00 O ATOM 377 CB LEU A 27 5.409 -13.732 15.114 1.00 0.00 C ATOM 378 CG LEU A 27 5.828 -13.169 13.754 1.00 0.00 C ATOM 379 CD1 LEU A 27 6.983 -13.977 13.160 1.00 0.00 C ATOM 380 CD2 LEU A 27 4.633 -13.091 12.801 1.00 0.00 C ATOM 0 H LEU A 27 6.028 -11.472 15.893 1.00 0.00 H new ATOM 0 HA LEU A 27 3.568 -12.729 15.320 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.308 -13.911 15.704 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.935 -14.700 14.954 1.00 0.00 H new ATOM 0 HG LEU A 27 6.189 -12.151 13.901 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.262 -13.557 12.194 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.839 -13.937 13.834 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.672 -15.013 13.029 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.958 -12.688 11.842 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.219 -14.089 12.654 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.869 -12.441 13.228 1.00 0.00 H new ATOM 392 N SER A 28 4.804 -13.294 18.282 1.00 0.00 N ATOM 393 CA SER A 28 4.499 -13.850 19.589 1.00 0.00 C ATOM 394 C SER A 28 3.285 -13.139 20.190 1.00 0.00 C ATOM 395 O SER A 28 2.471 -13.760 20.871 1.00 0.00 O ATOM 396 CB SER A 28 5.700 -13.736 20.530 1.00 0.00 C ATOM 397 OG SER A 28 5.685 -14.743 21.538 1.00 0.00 O ATOM 0 H SER A 28 5.661 -12.743 18.242 1.00 0.00 H new ATOM 0 HA SER A 28 4.268 -14.908 19.465 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.621 -13.814 19.953 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.701 -12.752 21.000 1.00 0.00 H new ATOM 0 HG SER A 28 6.468 -14.638 22.117 1.00 0.00 H new ATOM 403 N MET A 29 3.201 -11.845 19.915 1.00 0.00 N ATOM 404 CA MET A 29 2.100 -11.043 20.420 1.00 0.00 C ATOM 405 C MET A 29 0.764 -11.525 19.851 1.00 0.00 C ATOM 406 O MET A 29 -0.285 -11.316 20.459 1.00 0.00 O ATOM 407 CB MET A 29 2.319 -9.578 20.037 1.00 0.00 C ATOM 408 CG MET A 29 3.174 -8.859 21.082 1.00 0.00 C ATOM 409 SD MET A 29 2.431 -7.293 21.507 1.00 0.00 S ATOM 410 CE MET A 29 3.685 -6.179 20.896 1.00 0.00 C ATOM 0 H MET A 29 3.878 -11.333 19.349 1.00 0.00 H new ATOM 0 HA MET A 29 2.069 -11.144 21.505 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.806 -9.522 19.063 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.356 -9.076 19.942 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.271 -9.479 21.973 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.180 -8.700 20.694 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.379 -5.149 21.082 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.627 -6.376 21.408 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.816 -6.331 19.825 1.00 0.00 H new ATOM 420 N GLY A 30 0.846 -12.162 18.692 1.00 0.00 N ATOM 421 CA GLY A 30 -0.344 -12.676 18.035 1.00 0.00 C ATOM 422 C GLY A 30 -0.621 -11.921 16.734 1.00 0.00 C ATOM 423 O GLY A 30 -1.767 -11.828 16.298 1.00 0.00 O ATOM 0 H GLY A 30 1.718 -12.334 18.191 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.217 -13.738 17.824 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.201 -12.584 18.703 1.00 0.00 H new ATOM 427 N PHE A 31 0.448 -11.400 16.150 1.00 0.00 N ATOM 428 CA PHE A 31 0.335 -10.655 14.907 1.00 0.00 C ATOM 429 C PHE A 31 0.926 -11.446 13.738 1.00 0.00 C ATOM 430 O PHE A 31 1.908 -12.167 13.906 1.00 0.00 O ATOM 431 CB PHE A 31 1.131 -9.361 15.087 1.00 0.00 C ATOM 432 CG PHE A 31 0.458 -8.339 16.005 1.00 0.00 C ATOM 433 CD1 PHE A 31 0.618 -8.426 17.353 1.00 0.00 C ATOM 434 CD2 PHE A 31 -0.301 -7.343 15.474 1.00 0.00 C ATOM 435 CE1 PHE A 31 -0.006 -7.477 18.205 1.00 0.00 C ATOM 436 CE2 PHE A 31 -0.926 -6.394 16.326 1.00 0.00 C ATOM 437 CZ PHE A 31 -0.765 -6.482 17.674 1.00 0.00 C ATOM 0 H PHE A 31 1.397 -11.479 16.515 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.714 -10.459 14.684 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.114 -9.604 15.490 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.291 -8.906 14.110 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.220 -9.217 17.775 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.428 -7.274 14.404 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.122 -7.546 19.275 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.529 -5.603 15.904 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.240 -5.761 18.323 1.00 0.00 H new ATOM 447 N PRO A 32 0.286 -11.279 12.550 1.00 0.00 N ATOM 448 CA PRO A 32 0.739 -11.969 11.353 1.00 0.00 C ATOM 449 C PRO A 32 2.011 -11.326 10.798 1.00 0.00 C ATOM 450 O PRO A 32 2.127 -10.102 10.759 1.00 0.00 O ATOM 451 CB PRO A 32 -0.434 -11.894 10.389 1.00 0.00 C ATOM 452 CG PRO A 32 -1.323 -10.771 10.900 1.00 0.00 C ATOM 453 CD PRO A 32 -0.880 -10.433 12.314 1.00 0.00 C ATOM 0 HA PRO A 32 1.015 -13.006 11.544 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -0.093 -11.691 9.374 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -0.976 -12.839 10.360 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -1.242 -9.896 10.255 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.369 -11.078 10.891 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -0.628 -9.377 12.408 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -1.670 -10.638 13.036 1.00 0.00 H new ATOM 461 N ARG A 33 2.935 -12.181 10.383 1.00 0.00 N ATOM 462 CA ARG A 33 4.195 -11.712 9.832 1.00 0.00 C ATOM 463 C ARG A 33 3.964 -10.483 8.950 1.00 0.00 C ATOM 464 O ARG A 33 4.510 -9.413 9.214 1.00 0.00 O ATOM 465 CB ARG A 33 4.875 -12.804 9.004 1.00 0.00 C ATOM 466 CG ARG A 33 6.376 -12.540 8.875 1.00 0.00 C ATOM 467 CD ARG A 33 7.068 -13.671 8.112 1.00 0.00 C ATOM 468 NE ARG A 33 8.525 -13.419 8.045 1.00 0.00 N ATOM 469 CZ ARG A 33 9.368 -14.090 7.249 1.00 0.00 C ATOM 470 NH1 ARG A 33 8.904 -15.058 6.447 1.00 0.00 N ATOM 471 NH2 ARG A 33 10.675 -13.794 7.254 1.00 0.00 N ATOM 0 H ARG A 33 2.836 -13.196 10.417 1.00 0.00 H new ATOM 0 HA ARG A 33 4.844 -11.448 10.667 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.712 -13.775 9.472 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.423 -12.848 8.013 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.539 -11.594 8.358 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.818 -12.442 9.866 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.878 -14.624 8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.657 -13.746 7.105 1.00 0.00 H new ATOM 0 HE ARG A 33 8.912 -12.688 8.643 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.909 -15.284 6.443 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.546 -15.569 5.841 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.029 -13.057 7.864 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.316 -14.306 6.648 1.00 0.00 H new ATOM 485 N ALA A 34 3.153 -10.678 7.920 1.00 0.00 N ATOM 486 CA ALA A 34 2.843 -9.599 6.997 1.00 0.00 C ATOM 487 C ALA A 34 2.544 -8.325 7.791 1.00 0.00 C ATOM 488 O ALA A 34 3.266 -7.336 7.679 1.00 0.00 O ATOM 489 CB ALA A 34 1.676 -10.014 6.099 1.00 0.00 C ATOM 0 H ALA A 34 2.701 -11.567 7.704 1.00 0.00 H new ATOM 0 HA ALA A 34 3.695 -9.392 6.349 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.444 -9.205 5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.950 -10.906 5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.802 -10.228 6.714 1.00 0.00 H new ATOM 495 N ARG A 35 1.477 -8.391 8.574 1.00 0.00 N ATOM 496 CA ARG A 35 1.074 -7.256 9.386 1.00 0.00 C ATOM 497 C ARG A 35 2.302 -6.566 9.982 1.00 0.00 C ATOM 498 O ARG A 35 2.559 -5.396 9.701 1.00 0.00 O ATOM 499 CB ARG A 35 0.143 -7.692 10.519 1.00 0.00 C ATOM 500 CG ARG A 35 -1.324 -7.496 10.130 1.00 0.00 C ATOM 501 CD ARG A 35 -1.650 -6.012 9.952 1.00 0.00 C ATOM 502 NE ARG A 35 -2.277 -5.786 8.630 1.00 0.00 N ATOM 503 CZ ARG A 35 -3.065 -4.742 8.341 1.00 0.00 C ATOM 504 NH1 ARG A 35 -3.327 -3.820 9.278 1.00 0.00 N ATOM 505 NH2 ARG A 35 -3.591 -4.619 7.115 1.00 0.00 N ATOM 0 H ARG A 35 0.880 -9.213 8.663 1.00 0.00 H new ATOM 0 HA ARG A 35 0.540 -6.560 8.739 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.322 -8.740 10.759 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.364 -7.117 11.418 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.533 -8.032 9.204 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.968 -7.924 10.898 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.322 -5.681 10.744 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.740 -5.418 10.038 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.098 -6.468 7.893 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.926 -3.913 10.211 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.927 -3.025 9.058 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.391 -5.320 6.402 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.191 -3.824 6.895 1.00 0.00 H new ATOM 519 N ALA A 36 3.029 -7.319 10.794 1.00 0.00 N ATOM 520 CA ALA A 36 4.225 -6.795 11.432 1.00 0.00 C ATOM 521 C ALA A 36 5.183 -6.274 10.359 1.00 0.00 C ATOM 522 O ALA A 36 5.817 -5.235 10.539 1.00 0.00 O ATOM 523 CB ALA A 36 4.859 -7.882 12.301 1.00 0.00 C ATOM 0 H ALA A 36 2.813 -8.289 11.025 1.00 0.00 H new ATOM 0 HA ALA A 36 3.976 -5.959 12.086 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.756 -7.488 12.779 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.149 -8.197 13.065 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.125 -8.736 11.679 1.00 0.00 H new ATOM 529 N GLN A 37 5.259 -7.019 9.266 1.00 0.00 N ATOM 530 CA GLN A 37 6.129 -6.645 8.164 1.00 0.00 C ATOM 531 C GLN A 37 5.725 -5.278 7.609 1.00 0.00 C ATOM 532 O GLN A 37 6.536 -4.354 7.575 1.00 0.00 O ATOM 533 CB GLN A 37 6.112 -7.710 7.066 1.00 0.00 C ATOM 534 CG GLN A 37 7.304 -8.659 7.203 1.00 0.00 C ATOM 535 CD GLN A 37 8.284 -8.479 6.042 1.00 0.00 C ATOM 536 OE1 GLN A 37 7.979 -8.743 4.891 1.00 0.00 O ATOM 537 NE2 GLN A 37 9.476 -8.016 6.408 1.00 0.00 N ATOM 0 H GLN A 37 4.732 -7.880 9.120 1.00 0.00 H new ATOM 0 HA GLN A 37 7.150 -6.575 8.540 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.183 -8.278 7.120 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.136 -7.229 6.088 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.815 -8.473 8.147 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.951 -9.690 7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.666 -7.815 7.390 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.200 -7.862 5.707 1.00 0.00 H new ATOM 546 N LYS A 38 4.472 -5.193 7.186 1.00 0.00 N ATOM 547 CA LYS A 38 3.951 -3.955 6.634 1.00 0.00 C ATOM 548 C LYS A 38 4.296 -2.797 7.574 1.00 0.00 C ATOM 549 O LYS A 38 4.711 -1.731 7.124 1.00 0.00 O ATOM 550 CB LYS A 38 2.454 -4.086 6.343 1.00 0.00 C ATOM 551 CG LYS A 38 1.906 -2.808 5.706 1.00 0.00 C ATOM 552 CD LYS A 38 1.350 -3.087 4.308 1.00 0.00 C ATOM 553 CE LYS A 38 1.140 -1.786 3.531 1.00 0.00 C ATOM 554 NZ LYS A 38 2.435 -1.257 3.048 1.00 0.00 N ATOM 0 H LYS A 38 3.803 -5.962 7.215 1.00 0.00 H new ATOM 0 HA LYS A 38 4.421 -3.738 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.282 -4.931 5.677 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.917 -4.295 7.268 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.121 -2.391 6.337 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.697 -2.060 5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.037 -3.734 3.762 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.404 -3.623 4.389 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.475 -1.963 2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.654 -1.048 4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.264 -0.485 2.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.985 -0.896 3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.967 -2.017 2.579 1.00 0.00 H new ATOM 568 N ALA A 39 4.111 -3.047 8.861 1.00 0.00 N ATOM 569 CA ALA A 39 4.397 -2.040 9.868 1.00 0.00 C ATOM 570 C ALA A 39 5.908 -1.811 9.939 1.00 0.00 C ATOM 571 O ALA A 39 6.391 -0.723 9.630 1.00 0.00 O ATOM 572 CB ALA A 39 3.810 -2.478 11.211 1.00 0.00 C ATOM 0 H ALA A 39 3.766 -3.933 9.230 1.00 0.00 H new ATOM 0 HA ALA A 39 3.931 -1.091 9.604 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.025 -1.722 11.966 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.731 -2.598 11.115 1.00 0.00 H new ATOM 0 HB3 ALA A 39 4.255 -3.427 11.511 1.00 0.00 H new ATOM 578 N LEU A 40 6.614 -2.855 10.349 1.00 0.00 N ATOM 579 CA LEU A 40 8.060 -2.782 10.464 1.00 0.00 C ATOM 580 C LEU A 40 8.628 -2.038 9.254 1.00 0.00 C ATOM 581 O LEU A 40 9.286 -1.010 9.405 1.00 0.00 O ATOM 582 CB LEU A 40 8.653 -4.179 10.661 1.00 0.00 C ATOM 583 CG LEU A 40 8.479 -4.792 12.052 1.00 0.00 C ATOM 584 CD1 LEU A 40 8.408 -6.318 11.973 1.00 0.00 C ATOM 585 CD2 LEU A 40 9.581 -4.318 13.002 1.00 0.00 C ATOM 0 H LEU A 40 6.211 -3.756 10.606 1.00 0.00 H new ATOM 0 HA LEU A 40 8.343 -2.213 11.349 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.201 -4.850 9.931 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.719 -4.135 10.436 1.00 0.00 H new ATOM 0 HG LEU A 40 7.530 -4.446 12.462 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.284 -6.729 12.975 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.561 -6.611 11.353 1.00 0.00 H new ATOM 0 HD13 LEU A 40 9.329 -6.703 11.534 1.00 0.00 H new ATOM 0 HD21 LEU A 40 9.434 -4.768 13.984 1.00 0.00 H new ATOM 0 HD22 LEU A 40 10.553 -4.615 12.609 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.542 -3.232 13.091 1.00 0.00 H new ATOM 597 N ALA A 41 8.351 -2.586 8.080 1.00 0.00 N ATOM 598 CA ALA A 41 8.826 -1.987 6.844 1.00 0.00 C ATOM 599 C ALA A 41 8.577 -0.478 6.885 1.00 0.00 C ATOM 600 O ALA A 41 9.521 0.311 6.877 1.00 0.00 O ATOM 601 CB ALA A 41 8.138 -2.659 5.654 1.00 0.00 C ATOM 0 H ALA A 41 7.804 -3.438 7.958 1.00 0.00 H new ATOM 0 HA ALA A 41 9.899 -2.141 6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.494 -2.210 4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.370 -3.724 5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.059 -2.522 5.733 1.00 0.00 H new ATOM 607 N SER A 42 7.301 -0.122 6.930 1.00 0.00 N ATOM 608 CA SER A 42 6.917 1.279 6.973 1.00 0.00 C ATOM 609 C SER A 42 7.805 2.035 7.963 1.00 0.00 C ATOM 610 O SER A 42 8.389 3.061 7.618 1.00 0.00 O ATOM 611 CB SER A 42 5.443 1.434 7.356 1.00 0.00 C ATOM 612 OG SER A 42 4.594 0.619 6.552 1.00 0.00 O ATOM 0 H SER A 42 6.521 -0.779 6.938 1.00 0.00 H new ATOM 0 HA SER A 42 7.053 1.702 5.978 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.311 1.170 8.405 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.149 2.478 7.251 1.00 0.00 H new ATOM 0 HG SER A 42 4.329 -0.177 7.059 1.00 0.00 H new ATOM 618 N THR A 43 7.878 1.500 9.172 1.00 0.00 N ATOM 619 CA THR A 43 8.685 2.112 10.214 1.00 0.00 C ATOM 620 C THR A 43 10.098 1.526 10.207 1.00 0.00 C ATOM 621 O THR A 43 10.740 1.431 11.252 1.00 0.00 O ATOM 622 CB THR A 43 7.957 1.925 11.547 1.00 0.00 C ATOM 623 OG1 THR A 43 7.844 0.512 11.686 1.00 0.00 O ATOM 624 CG2 THR A 43 6.507 2.412 11.495 1.00 0.00 C ATOM 0 H THR A 43 7.391 0.649 9.454 1.00 0.00 H new ATOM 0 HA THR A 43 8.809 3.181 10.042 1.00 0.00 H new ATOM 0 HB THR A 43 8.492 2.461 12.331 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.036 0.297 12.198 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.036 2.257 12.466 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.488 3.474 11.248 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.963 1.853 10.734 1.00 0.00 H new ATOM 632 N GLY A 44 10.542 1.149 9.017 1.00 0.00 N ATOM 633 CA GLY A 44 11.868 0.575 8.860 1.00 0.00 C ATOM 634 C GLY A 44 11.970 -0.773 9.576 1.00 0.00 C ATOM 635 O GLY A 44 11.840 -1.824 8.950 1.00 0.00 O ATOM 0 H GLY A 44 10.007 1.230 8.152 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.089 0.446 7.801 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.615 1.261 9.260 1.00 0.00 H new ATOM 639 N GLY A 45 12.202 -0.699 10.879 1.00 0.00 N ATOM 640 CA GLY A 45 12.323 -1.900 11.686 1.00 0.00 C ATOM 641 C GLY A 45 13.300 -1.686 12.844 1.00 0.00 C ATOM 642 O GLY A 45 14.293 -2.402 12.964 1.00 0.00 O ATOM 0 H GLY A 45 12.309 0.174 11.395 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.345 -2.179 12.078 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.666 -2.727 11.064 1.00 0.00 H new ATOM 646 N ARG A 46 12.984 -0.698 13.668 1.00 0.00 N ATOM 647 CA ARG A 46 13.821 -0.380 14.812 1.00 0.00 C ATOM 648 C ARG A 46 13.130 -0.805 16.110 1.00 0.00 C ATOM 649 O ARG A 46 13.680 -1.588 16.882 1.00 0.00 O ATOM 650 CB ARG A 46 14.127 1.118 14.872 1.00 0.00 C ATOM 651 CG ARG A 46 15.601 1.389 14.562 1.00 0.00 C ATOM 652 CD ARG A 46 15.866 2.890 14.433 1.00 0.00 C ATOM 653 NE ARG A 46 16.769 3.148 13.288 1.00 0.00 N ATOM 654 CZ ARG A 46 17.033 4.368 12.800 1.00 0.00 C ATOM 655 NH1 ARG A 46 16.465 5.448 13.353 1.00 0.00 N ATOM 656 NH2 ARG A 46 17.864 4.507 11.758 1.00 0.00 N ATOM 0 H ARG A 46 12.159 -0.107 13.566 1.00 0.00 H new ATOM 0 HA ARG A 46 14.758 -0.926 14.699 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.498 1.650 14.159 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.883 1.503 15.862 1.00 0.00 H new ATOM 0 HG2 ARG A 46 16.225 0.972 15.352 1.00 0.00 H new ATOM 0 HG3 ARG A 46 15.880 0.886 13.636 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.926 3.423 14.292 1.00 0.00 H new ATOM 0 HD3 ARG A 46 16.313 3.269 15.352 1.00 0.00 H new ATOM 0 HE ARG A 46 17.218 2.347 12.843 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.832 5.342 14.145 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.666 6.376 12.982 1.00 0.00 H new ATOM 0 HH21 ARG A 46 18.295 3.684 11.336 1.00 0.00 H new ATOM 0 HH22 ARG A 46 18.065 5.435 11.386 1.00 0.00 H new ATOM 670 N SER A 47 11.935 -0.268 16.309 1.00 0.00 N ATOM 671 CA SER A 47 11.163 -0.582 17.500 1.00 0.00 C ATOM 672 C SER A 47 9.806 -1.167 17.104 1.00 0.00 C ATOM 673 O SER A 47 9.224 -0.768 16.097 1.00 0.00 O ATOM 674 CB SER A 47 10.972 0.659 18.375 1.00 0.00 C ATOM 675 OG SER A 47 10.555 0.321 19.695 1.00 0.00 O ATOM 0 H SER A 47 11.483 0.382 15.666 1.00 0.00 H new ATOM 0 HA SER A 47 11.714 -1.321 18.081 1.00 0.00 H new ATOM 0 HB2 SER A 47 11.907 1.217 18.422 1.00 0.00 H new ATOM 0 HB3 SER A 47 10.232 1.315 17.917 1.00 0.00 H new ATOM 0 HG SER A 47 10.446 1.139 20.223 1.00 0.00 H new ATOM 681 N VAL A 48 9.341 -2.103 17.919 1.00 0.00 N ATOM 682 CA VAL A 48 8.063 -2.747 17.667 1.00 0.00 C ATOM 683 C VAL A 48 6.936 -1.860 18.200 1.00 0.00 C ATOM 684 O VAL A 48 5.812 -1.911 17.703 1.00 0.00 O ATOM 685 CB VAL A 48 8.056 -4.151 18.273 1.00 0.00 C ATOM 686 CG1 VAL A 48 8.951 -5.099 17.471 1.00 0.00 C ATOM 687 CG2 VAL A 48 8.475 -4.116 19.744 1.00 0.00 C ATOM 0 H VAL A 48 9.826 -2.431 18.754 1.00 0.00 H new ATOM 0 HA VAL A 48 7.902 -2.869 16.596 1.00 0.00 H new ATOM 0 HB VAL A 48 7.036 -4.531 18.224 1.00 0.00 H new ATOM 0 HG11 VAL A 48 8.928 -6.091 17.923 1.00 0.00 H new ATOM 0 HG12 VAL A 48 8.589 -5.160 16.445 1.00 0.00 H new ATOM 0 HG13 VAL A 48 9.974 -4.723 17.473 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.461 -5.127 20.150 1.00 0.00 H new ATOM 0 HG22 VAL A 48 9.481 -3.705 19.826 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.781 -3.490 20.305 1.00 0.00 H new ATOM 697 N GLN A 49 7.276 -1.067 19.206 1.00 0.00 N ATOM 698 CA GLN A 49 6.307 -0.170 19.812 1.00 0.00 C ATOM 699 C GLN A 49 5.786 0.827 18.776 1.00 0.00 C ATOM 700 O GLN A 49 4.580 1.051 18.675 1.00 0.00 O ATOM 701 CB GLN A 49 6.910 0.555 21.017 1.00 0.00 C ATOM 702 CG GLN A 49 6.201 0.151 22.311 1.00 0.00 C ATOM 703 CD GLN A 49 7.049 -0.837 23.115 1.00 0.00 C ATOM 704 OE1 GLN A 49 8.028 -1.386 22.638 1.00 0.00 O ATOM 705 NE2 GLN A 49 6.619 -1.032 24.359 1.00 0.00 N ATOM 0 H GLN A 49 8.209 -1.027 19.616 1.00 0.00 H new ATOM 0 HA GLN A 49 5.466 -0.764 20.170 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.972 0.322 21.092 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.829 1.633 20.875 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.001 1.038 22.913 1.00 0.00 H new ATOM 0 HG3 GLN A 49 5.236 -0.299 22.076 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.791 -0.540 24.696 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.117 -1.674 24.976 1.00 0.00 H new ATOM 714 N THR A 50 6.720 1.401 18.032 1.00 0.00 N ATOM 715 CA THR A 50 6.370 2.369 17.007 1.00 0.00 C ATOM 716 C THR A 50 5.514 1.712 15.922 1.00 0.00 C ATOM 717 O THR A 50 4.506 2.273 15.496 1.00 0.00 O ATOM 718 CB THR A 50 7.666 2.981 16.471 1.00 0.00 C ATOM 719 OG1 THR A 50 8.062 3.900 17.486 1.00 0.00 O ATOM 720 CG2 THR A 50 7.434 3.861 15.241 1.00 0.00 C ATOM 0 H THR A 50 7.719 1.214 18.119 1.00 0.00 H new ATOM 0 HA THR A 50 5.759 3.174 17.416 1.00 0.00 H new ATOM 0 HB THR A 50 8.366 2.184 16.220 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.896 4.341 17.221 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.386 4.270 14.902 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.991 3.263 14.444 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.760 4.677 15.500 1.00 0.00 H new ATOM 728 N ALA A 51 5.949 0.532 15.505 1.00 0.00 N ATOM 729 CA ALA A 51 5.235 -0.208 14.478 1.00 0.00 C ATOM 730 C ALA A 51 3.810 -0.492 14.956 1.00 0.00 C ATOM 731 O ALA A 51 2.851 -0.300 14.211 1.00 0.00 O ATOM 732 CB ALA A 51 6.004 -1.488 14.143 1.00 0.00 C ATOM 0 H ALA A 51 6.787 0.070 15.859 1.00 0.00 H new ATOM 0 HA ALA A 51 5.164 0.379 13.562 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.469 -2.043 13.373 1.00 0.00 H new ATOM 0 HB2 ALA A 51 6.999 -1.230 13.779 1.00 0.00 H new ATOM 0 HB3 ALA A 51 6.093 -2.104 15.038 1.00 0.00 H new ATOM 738 N CYS A 52 3.717 -0.945 16.198 1.00 0.00 N ATOM 739 CA CYS A 52 2.425 -1.258 16.785 1.00 0.00 C ATOM 740 C CYS A 52 1.509 -0.046 16.604 1.00 0.00 C ATOM 741 O CYS A 52 0.392 -0.177 16.106 1.00 0.00 O ATOM 742 CB CYS A 52 2.554 -1.660 18.256 1.00 0.00 C ATOM 743 SG CYS A 52 2.485 -3.482 18.415 1.00 0.00 S ATOM 0 H CYS A 52 4.515 -1.103 16.814 1.00 0.00 H new ATOM 0 HA CYS A 52 1.992 -2.120 16.277 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.494 -1.287 18.663 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.752 -1.205 18.838 1.00 0.00 H new ATOM 0 HG CYS A 52 2.384 -3.805 19.670 1.00 0.00 H new ATOM 749 N ASP A 53 2.016 1.106 17.017 1.00 0.00 N ATOM 750 CA ASP A 53 1.257 2.340 16.906 1.00 0.00 C ATOM 751 C ASP A 53 0.782 2.514 15.462 1.00 0.00 C ATOM 752 O ASP A 53 -0.383 2.828 15.221 1.00 0.00 O ATOM 753 CB ASP A 53 2.118 3.551 17.270 1.00 0.00 C ATOM 754 CG ASP A 53 1.425 4.599 18.143 1.00 0.00 C ATOM 755 OD1 ASP A 53 0.322 4.285 18.640 1.00 0.00 O ATOM 756 OD2 ASP A 53 2.014 5.691 18.294 1.00 0.00 O ATOM 0 H ASP A 53 2.943 1.211 17.429 1.00 0.00 H new ATOM 0 HA ASP A 53 0.412 2.279 17.592 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.010 3.201 17.789 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.452 4.030 16.350 1.00 0.00 H new ATOM 761 N TRP A 54 1.709 2.304 14.539 1.00 0.00 N ATOM 762 CA TRP A 54 1.400 2.433 13.125 1.00 0.00 C ATOM 763 C TRP A 54 0.259 1.467 12.800 1.00 0.00 C ATOM 764 O TRP A 54 -0.766 1.872 12.255 1.00 0.00 O ATOM 765 CB TRP A 54 2.645 2.198 12.268 1.00 0.00 C ATOM 766 CG TRP A 54 2.421 2.418 10.771 1.00 0.00 C ATOM 767 CD1 TRP A 54 2.696 3.512 10.048 1.00 0.00 C ATOM 768 CD2 TRP A 54 1.860 1.471 9.837 1.00 0.00 C ATOM 769 NE1 TRP A 54 2.355 3.341 8.721 1.00 0.00 N ATOM 770 CE2 TRP A 54 1.831 2.060 8.589 1.00 0.00 C ATOM 771 CE3 TRP A 54 1.394 0.161 10.040 1.00 0.00 C ATOM 772 CZ2 TRP A 54 1.343 1.413 7.448 1.00 0.00 C ATOM 773 CZ3 TRP A 54 0.910 -0.473 8.889 1.00 0.00 C ATOM 774 CH2 TRP A 54 0.873 0.106 7.626 1.00 0.00 C ATOM 0 H TRP A 54 2.674 2.045 14.743 1.00 0.00 H new ATOM 0 HA TRP A 54 1.074 3.447 12.893 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.438 2.864 12.608 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.995 1.178 12.426 1.00 0.00 H new ATOM 0 HD1 TRP A 54 3.130 4.414 10.452 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.467 4.028 7.975 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.408 -0.319 11.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.330 1.896 6.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.540 -1.482 8.990 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.484 -0.450 6.786 1.00 0.00 H new ATOM 785 N LEU A 55 0.476 0.207 13.149 1.00 0.00 N ATOM 786 CA LEU A 55 -0.521 -0.820 12.901 1.00 0.00 C ATOM 787 C LEU A 55 -1.907 -0.275 13.251 1.00 0.00 C ATOM 788 O LEU A 55 -2.750 -0.102 12.372 1.00 0.00 O ATOM 789 CB LEU A 55 -0.160 -2.108 13.645 1.00 0.00 C ATOM 790 CG LEU A 55 0.697 -3.112 12.871 1.00 0.00 C ATOM 791 CD1 LEU A 55 1.588 -3.916 13.820 1.00 0.00 C ATOM 792 CD2 LEU A 55 -0.173 -4.016 11.996 1.00 0.00 C ATOM 0 H LEU A 55 1.328 -0.125 13.601 1.00 0.00 H new ATOM 0 HA LEU A 55 -0.540 -1.085 11.844 1.00 0.00 H new ATOM 0 HB2 LEU A 55 0.368 -1.840 14.560 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.084 -2.603 13.943 1.00 0.00 H new ATOM 0 HG LEU A 55 1.356 -2.557 12.203 1.00 0.00 H new ATOM 0 HD11 LEU A 55 2.187 -4.622 13.246 1.00 0.00 H new ATOM 0 HD12 LEU A 55 2.247 -3.238 14.362 1.00 0.00 H new ATOM 0 HD13 LEU A 55 0.965 -4.461 14.529 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.461 -4.720 11.457 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.873 -4.566 12.625 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -0.728 -3.407 11.282 1.00 0.00 H new ATOM 804 N PHE A 56 -2.099 -0.020 14.537 1.00 0.00 N ATOM 805 CA PHE A 56 -3.369 0.502 15.014 1.00 0.00 C ATOM 806 C PHE A 56 -3.744 1.790 14.278 1.00 0.00 C ATOM 807 O PHE A 56 -4.887 1.958 13.856 1.00 0.00 O ATOM 808 CB PHE A 56 -3.193 0.812 16.502 1.00 0.00 C ATOM 809 CG PHE A 56 -2.577 -0.333 17.308 1.00 0.00 C ATOM 810 CD1 PHE A 56 -3.054 -1.598 17.166 1.00 0.00 C ATOM 811 CD2 PHE A 56 -1.551 -0.085 18.166 1.00 0.00 C ATOM 812 CE1 PHE A 56 -2.482 -2.661 17.914 1.00 0.00 C ATOM 813 CE2 PHE A 56 -0.979 -1.148 18.914 1.00 0.00 C ATOM 814 CZ PHE A 56 -1.456 -2.413 18.772 1.00 0.00 C ATOM 0 H PHE A 56 -1.397 -0.165 15.263 1.00 0.00 H new ATOM 0 HA PHE A 56 -4.160 -0.227 14.840 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.564 1.696 16.606 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.165 1.061 16.928 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -3.868 -1.795 16.484 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -1.172 0.920 18.278 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.861 -3.666 17.802 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.165 -0.951 19.596 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.020 -3.221 19.341 1.00 0.00 H new