USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 377 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 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 45 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.0049) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 51 TYR OH : rot 15:sc= -1.39 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= -1.8 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -1.03 X(o=-1,f=-1.3) USER MOD Single : A 63 THR OG1 : rot -20:sc= 0.449 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -2.46! C(o=-2.5!,f=-10!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -7.68! C(o=-7.7!,f=-9.6!) USER MOD Single : A 74 THR OG1 : rot 64:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -8.032 -3.471 5.634 1.00 0.00 N ATOM 379 CA ALA A 27 -7.423 -2.148 5.686 1.00 0.00 C ATOM 380 C ALA A 27 -6.783 -1.905 7.051 1.00 0.00 C ATOM 381 O ALA A 27 -6.664 -0.763 7.497 1.00 0.00 O ATOM 382 CB ALA A 27 -8.458 -1.076 5.384 1.00 0.00 C ATOM 0 HA ALA A 27 -6.642 -2.098 4.928 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.988 -0.094 5.427 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.870 -1.238 4.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.260 -1.127 6.121 1.00 0.00 H new ATOM 388 N SER A 28 -6.383 -2.989 7.714 1.00 0.00 N ATOM 389 CA SER A 28 -5.767 -2.895 9.033 1.00 0.00 C ATOM 390 C SER A 28 -4.427 -2.171 8.967 1.00 0.00 C ATOM 391 O SER A 28 -4.031 -1.495 9.917 1.00 0.00 O ATOM 392 CB SER A 28 -5.574 -4.292 9.627 1.00 0.00 C ATOM 393 OG SER A 28 -5.383 -4.227 11.030 1.00 0.00 O ATOM 0 H SER A 28 -6.475 -3.941 7.358 1.00 0.00 H new ATOM 0 HA SER A 28 -6.435 -2.319 9.674 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.444 -4.909 9.403 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.714 -4.773 9.161 1.00 0.00 H new ATOM 0 HG SER A 28 -5.264 -5.132 11.386 1.00 0.00 H new ATOM 399 N GLU A 29 -3.729 -2.318 7.846 1.00 0.00 N ATOM 400 CA GLU A 29 -2.430 -1.676 7.670 1.00 0.00 C ATOM 401 C GLU A 29 -2.536 -0.166 7.868 1.00 0.00 C ATOM 402 O GLU A 29 -1.803 0.418 8.667 1.00 0.00 O ATOM 403 CB GLU A 29 -1.872 -1.983 6.279 1.00 0.00 C ATOM 404 CG GLU A 29 -2.004 -3.443 5.878 1.00 0.00 C ATOM 405 CD GLU A 29 -2.822 -3.632 4.616 1.00 0.00 C ATOM 406 OE1 GLU A 29 -2.789 -2.735 3.747 1.00 0.00 O ATOM 407 OE2 GLU A 29 -3.493 -4.679 4.494 1.00 0.00 O ATOM 0 H GLU A 29 -4.039 -2.873 7.048 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.750 -2.074 8.423 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.389 -1.365 5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.820 -1.700 6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.010 -3.866 5.729 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.468 -3.999 6.693 1.00 0.00 H new ATOM 414 N ASP A 30 -3.462 0.459 7.146 1.00 0.00 N ATOM 415 CA ASP A 30 -3.666 1.899 7.249 1.00 0.00 C ATOM 416 C ASP A 30 -4.078 2.281 8.665 1.00 0.00 C ATOM 417 O ASP A 30 -3.653 3.309 9.193 1.00 0.00 O ATOM 418 CB ASP A 30 -4.732 2.360 6.253 1.00 0.00 C ATOM 419 CG ASP A 30 -4.155 2.659 4.885 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.989 3.103 4.816 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.866 2.450 3.881 1.00 0.00 O ATOM 0 H ASP A 30 -4.082 -0.009 6.485 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.725 2.395 7.012 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.497 1.589 6.161 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.224 3.252 6.639 1.00 0.00 H new ATOM 426 N GLU A 31 -4.905 1.438 9.274 1.00 0.00 N ATOM 427 CA GLU A 31 -5.375 1.674 10.631 1.00 0.00 C ATOM 428 C GLU A 31 -4.233 1.531 11.629 1.00 0.00 C ATOM 429 O GLU A 31 -4.234 2.162 12.687 1.00 0.00 O ATOM 430 CB GLU A 31 -6.505 0.703 10.981 1.00 0.00 C ATOM 431 CG GLU A 31 -7.763 0.914 10.157 1.00 0.00 C ATOM 432 CD GLU A 31 -9.027 0.826 10.989 1.00 0.00 C ATOM 433 OE1 GLU A 31 -9.044 0.045 11.964 1.00 0.00 O ATOM 434 OE2 GLU A 31 -10.002 1.537 10.666 1.00 0.00 O ATOM 0 H GLU A 31 -5.263 0.584 8.847 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.758 2.693 10.687 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.153 -0.318 10.837 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.750 0.809 12.038 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.717 1.890 9.675 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.802 0.168 9.363 1.00 0.00 H new ATOM 441 N ALA A 32 -3.259 0.694 11.293 1.00 0.00 N ATOM 442 CA ALA A 32 -2.117 0.475 12.166 1.00 0.00 C ATOM 443 C ALA A 32 -1.191 1.682 12.174 1.00 0.00 C ATOM 444 O ALA A 32 -0.622 2.031 13.209 1.00 0.00 O ATOM 445 CB ALA A 32 -1.361 -0.779 11.751 1.00 0.00 C ATOM 0 H ALA A 32 -3.239 0.158 10.425 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.491 0.335 13.180 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.510 -0.927 12.415 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.025 -1.641 11.814 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.007 -0.668 10.726 1.00 0.00 H new ATOM 451 N ILE A 33 -1.047 2.329 11.023 1.00 0.00 N ATOM 452 CA ILE A 33 -0.189 3.506 10.934 1.00 0.00 C ATOM 453 C ILE A 33 -0.816 4.682 11.666 1.00 0.00 C ATOM 454 O ILE A 33 -0.138 5.398 12.403 1.00 0.00 O ATOM 455 CB ILE A 33 0.096 3.931 9.479 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.296 2.709 8.585 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.318 4.835 9.440 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.728 3.050 7.172 1.00 0.00 C ATOM 0 H ILE A 33 -1.505 2.065 10.151 1.00 0.00 H new ATOM 0 HA ILE A 33 0.756 3.225 11.399 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.764 4.483 9.098 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.044 2.058 9.037 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.635 2.144 8.544 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.517 5.134 8.411 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.134 5.722 10.046 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.180 4.298 9.835 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.850 2.132 6.597 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.030 3.675 6.701 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.675 3.588 7.201 1.00 0.00 H new ATOM 470 N ILE A 34 -2.113 4.877 11.460 1.00 0.00 N ATOM 471 CA ILE A 34 -2.819 5.971 12.110 1.00 0.00 C ATOM 472 C ILE A 34 -2.867 5.767 13.618 1.00 0.00 C ATOM 473 O ILE A 34 -2.663 6.707 14.387 1.00 0.00 O ATOM 474 CB ILE A 34 -4.253 6.139 11.567 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.031 4.828 11.680 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.219 6.615 10.121 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.858 4.723 12.943 1.00 0.00 C ATOM 0 H ILE A 34 -2.692 4.297 10.853 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.262 6.880 11.885 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.763 6.891 12.169 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.688 4.729 10.816 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.330 3.994 11.644 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.238 6.729 9.751 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.704 7.574 10.066 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.691 5.883 9.509 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.383 3.768 12.956 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.204 4.790 13.813 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.584 5.536 12.971 1.00 0.00 H new ATOM 489 N LYS A 35 -3.115 4.531 14.039 1.00 0.00 N ATOM 490 CA LYS A 35 -3.161 4.216 15.462 1.00 0.00 C ATOM 491 C LYS A 35 -1.754 4.212 16.042 1.00 0.00 C ATOM 492 O LYS A 35 -1.551 4.523 17.216 1.00 0.00 O ATOM 493 CB LYS A 35 -3.840 2.864 15.696 1.00 0.00 C ATOM 494 CG LYS A 35 -3.058 1.685 15.142 1.00 0.00 C ATOM 495 CD LYS A 35 -2.021 1.183 16.136 1.00 0.00 C ATOM 496 CE LYS A 35 -2.401 -0.174 16.703 1.00 0.00 C ATOM 497 NZ LYS A 35 -1.445 -0.629 17.752 1.00 0.00 N ATOM 0 H LYS A 35 -3.286 3.738 13.421 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.748 4.983 15.968 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.986 2.721 16.767 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.829 2.880 15.239 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.745 0.877 14.893 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.563 1.979 14.216 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.050 1.114 15.646 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.918 1.902 16.949 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.405 -0.122 17.125 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.431 -0.908 15.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.741 -1.559 18.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.491 -0.704 17.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.434 0.057 18.533 1.00 0.00 H new ATOM 511 N GLY A 36 -0.781 3.864 15.204 1.00 0.00 N ATOM 512 CA GLY A 36 0.602 3.832 15.640 1.00 0.00 C ATOM 513 C GLY A 36 1.136 5.217 15.948 1.00 0.00 C ATOM 514 O GLY A 36 1.810 5.419 16.958 1.00 0.00 O ATOM 0 H GLY A 36 -0.928 3.603 14.229 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.687 3.206 16.528 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.215 3.372 14.865 1.00 0.00 H new ATOM 518 N LEU A 37 0.828 6.171 15.075 1.00 0.00 N ATOM 519 CA LEU A 37 1.276 7.547 15.255 1.00 0.00 C ATOM 520 C LEU A 37 0.569 8.195 16.441 1.00 0.00 C ATOM 521 O LEU A 37 1.188 8.903 17.235 1.00 0.00 O ATOM 522 CB LEU A 37 1.016 8.360 13.987 1.00 0.00 C ATOM 523 CG LEU A 37 2.131 8.306 12.941 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.900 7.152 11.978 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.221 9.625 12.188 1.00 0.00 C ATOM 0 H LEU A 37 0.270 6.016 14.236 1.00 0.00 H new ATOM 0 HA LEU A 37 2.347 7.532 15.455 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.093 8.005 13.530 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.853 9.400 14.268 1.00 0.00 H new ATOM 0 HG LEU A 37 3.079 8.141 13.454 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.702 7.128 11.240 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.888 6.213 12.532 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.945 7.287 11.471 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.020 9.568 11.448 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.274 9.822 11.685 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.434 10.431 12.890 1.00 0.00 H new ATOM 537 N ALA A 38 -0.733 7.948 16.552 1.00 0.00 N ATOM 538 CA ALA A 38 -1.524 8.508 17.640 1.00 0.00 C ATOM 539 C ALA A 38 -1.064 7.977 18.995 1.00 0.00 C ATOM 540 O ALA A 38 -1.325 8.588 20.031 1.00 0.00 O ATOM 541 CB ALA A 38 -3.000 8.207 17.426 1.00 0.00 C ATOM 0 H ALA A 38 -1.261 7.365 15.903 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.378 9.588 17.640 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.580 8.631 18.246 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.328 8.646 16.484 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.150 7.128 17.395 1.00 0.00 H new ATOM 547 N ARG A 39 -0.382 6.835 18.982 1.00 0.00 N ATOM 548 CA ARG A 39 0.107 6.226 20.214 1.00 0.00 C ATOM 549 C ARG A 39 1.611 6.431 20.377 1.00 0.00 C ATOM 550 O ARG A 39 2.137 6.360 21.487 1.00 0.00 O ATOM 551 CB ARG A 39 -0.220 4.732 20.233 1.00 0.00 C ATOM 552 CG ARG A 39 0.090 4.056 21.559 1.00 0.00 C ATOM 553 CD ARG A 39 -0.983 4.348 22.596 1.00 0.00 C ATOM 554 NE ARG A 39 -1.327 3.161 23.375 1.00 0.00 N ATOM 555 CZ ARG A 39 -2.446 3.041 24.089 1.00 0.00 C ATOM 556 NH1 ARG A 39 -3.327 4.033 24.126 1.00 0.00 N ATOM 557 NH2 ARG A 39 -2.682 1.928 24.767 1.00 0.00 N ATOM 0 H ARG A 39 -0.156 6.314 18.134 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.395 6.715 21.049 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.277 4.597 20.005 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.342 4.236 19.442 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.170 2.979 21.410 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.057 4.400 21.927 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.635 5.134 23.267 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.876 4.726 22.098 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.673 2.379 23.372 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.149 4.893 23.606 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.182 3.936 24.674 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.008 1.163 24.743 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.538 1.836 25.314 1.00 0.00 H new ATOM 571 N PHE A 40 2.298 6.681 19.268 1.00 0.00 N ATOM 572 CA PHE A 40 3.741 6.891 19.298 1.00 0.00 C ATOM 573 C PHE A 40 4.097 8.315 18.880 1.00 0.00 C ATOM 574 O PHE A 40 3.689 8.778 17.814 1.00 0.00 O ATOM 575 CB PHE A 40 4.437 5.889 18.381 1.00 0.00 C ATOM 576 CG PHE A 40 4.414 4.480 18.902 1.00 0.00 C ATOM 577 CD1 PHE A 40 4.689 4.215 20.234 1.00 0.00 C ATOM 578 CD2 PHE A 40 4.116 3.421 18.061 1.00 0.00 C ATOM 579 CE1 PHE A 40 4.667 2.920 20.717 1.00 0.00 C ATOM 580 CE2 PHE A 40 4.093 2.124 18.536 1.00 0.00 C ATOM 581 CZ PHE A 40 4.368 1.873 19.866 1.00 0.00 C ATOM 0 H PHE A 40 1.881 6.743 18.339 1.00 0.00 H new ATOM 0 HA PHE A 40 4.084 6.739 20.321 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.960 5.913 17.401 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.473 6.198 18.239 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.923 5.030 20.903 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.899 3.612 17.020 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.883 2.727 21.757 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.860 1.308 17.868 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.349 0.860 20.240 1.00 0.00 H new ATOM 591 N THR A 41 4.860 9.001 19.724 1.00 0.00 N ATOM 592 CA THR A 41 5.273 10.371 19.442 1.00 0.00 C ATOM 593 C THR A 41 6.358 10.822 20.416 1.00 0.00 C ATOM 594 O THR A 41 6.073 11.484 21.414 1.00 0.00 O ATOM 595 CB THR A 41 4.072 11.314 19.523 1.00 0.00 C ATOM 596 OG1 THR A 41 3.138 10.854 20.483 1.00 0.00 O ATOM 597 CG2 THR A 41 3.341 11.467 18.207 1.00 0.00 C ATOM 0 H THR A 41 5.205 8.631 20.609 1.00 0.00 H new ATOM 0 HA THR A 41 5.681 10.402 18.432 1.00 0.00 H new ATOM 0 HB THR A 41 4.484 12.283 19.805 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.378 11.471 20.522 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.500 12.149 18.335 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.023 11.868 17.457 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.973 10.495 17.880 1.00 0.00 H new ATOM 605 N LYS A 42 7.601 10.459 20.118 1.00 0.00 N ATOM 606 CA LYS A 42 8.730 10.825 20.967 1.00 0.00 C ATOM 607 C LYS A 42 9.916 11.286 20.126 1.00 0.00 C ATOM 608 O LYS A 42 11.071 11.079 20.497 1.00 0.00 O ATOM 609 CB LYS A 42 9.140 9.642 21.847 1.00 0.00 C ATOM 610 CG LYS A 42 8.435 9.615 23.193 1.00 0.00 C ATOM 611 CD LYS A 42 8.108 8.194 23.622 1.00 0.00 C ATOM 612 CE LYS A 42 6.932 7.633 22.840 1.00 0.00 C ATOM 613 NZ LYS A 42 6.883 6.147 22.900 1.00 0.00 N ATOM 0 H LYS A 42 7.853 9.912 19.295 1.00 0.00 H new ATOM 0 HA LYS A 42 8.419 11.651 21.606 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.928 8.714 21.316 1.00 0.00 H new ATOM 0 HB3 LYS A 42 10.217 9.677 22.011 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.067 10.087 23.945 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.517 10.199 23.136 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.981 7.558 23.474 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.879 8.178 24.687 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.003 8.043 23.237 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.002 7.952 21.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.067 5.804 22.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.758 5.754 22.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.790 5.842 23.890 1.00 0.00 H new ATOM 627 N GLY A 43 9.622 11.911 18.992 1.00 0.00 N ATOM 628 CA GLY A 43 10.674 12.392 18.115 1.00 0.00 C ATOM 629 C GLY A 43 11.218 11.306 17.210 1.00 0.00 C ATOM 630 O GLY A 43 10.642 10.222 17.115 1.00 0.00 O ATOM 0 H GLY A 43 8.674 12.094 18.664 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.289 13.209 17.505 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.486 12.799 18.717 1.00 0.00 H new ATOM 634 N GLN A 44 12.331 11.595 16.543 1.00 0.00 N ATOM 635 CA GLN A 44 12.954 10.635 15.640 1.00 0.00 C ATOM 636 C GLN A 44 11.996 10.240 14.519 1.00 0.00 C ATOM 637 O GLN A 44 12.056 9.123 14.004 1.00 0.00 O ATOM 638 CB GLN A 44 13.396 9.389 16.410 1.00 0.00 C ATOM 639 CG GLN A 44 14.739 9.549 17.105 1.00 0.00 C ATOM 640 CD GLN A 44 14.638 9.424 18.612 1.00 0.00 C ATOM 641 OE1 GLN A 44 14.054 8.471 19.130 1.00 0.00 O ATOM 642 NE2 GLN A 44 15.207 10.388 19.326 1.00 0.00 N ATOM 0 H GLN A 44 12.820 12.488 16.611 1.00 0.00 H new ATOM 0 HA GLN A 44 13.829 11.109 15.196 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.638 9.144 17.154 1.00 0.00 H new ATOM 0 HB3 GLN A 44 13.451 8.546 15.721 1.00 0.00 H new ATOM 0 HG2 GLN A 44 15.430 8.795 16.728 1.00 0.00 H new ATOM 0 HG3 GLN A 44 15.160 10.522 16.853 1.00 0.00 H new ATOM 0 HE21 GLN A 44 15.681 11.159 18.856 1.00 0.00 H new ATOM 0 HE22 GLN A 44 15.171 10.357 20.345 1.00 0.00 H new ATOM 651 N GLN A 45 11.113 11.161 14.147 1.00 0.00 N ATOM 652 CA GLN A 45 10.144 10.907 13.089 1.00 0.00 C ATOM 653 C GLN A 45 9.258 9.714 13.434 1.00 0.00 C ATOM 654 O GLN A 45 9.620 8.566 13.179 1.00 0.00 O ATOM 655 CB GLN A 45 10.862 10.660 11.760 1.00 0.00 C ATOM 656 CG GLN A 45 10.320 11.495 10.613 1.00 0.00 C ATOM 657 CD GLN A 45 11.245 12.636 10.235 1.00 0.00 C ATOM 658 OE1 GLN A 45 11.448 12.920 9.054 1.00 0.00 O ATOM 659 NE2 GLN A 45 11.811 13.295 11.237 1.00 0.00 N ATOM 0 H GLN A 45 11.049 12.090 14.563 1.00 0.00 H new ATOM 0 HA GLN A 45 9.510 11.788 12.993 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.923 10.874 11.885 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.778 9.604 11.502 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.164 10.855 9.744 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.346 11.898 10.890 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.614 13.025 12.201 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.443 14.072 11.044 1.00 0.00 H new ATOM 668 N ARG A 46 8.099 9.993 14.020 1.00 0.00 N ATOM 669 CA ARG A 46 7.163 8.942 14.403 1.00 0.00 C ATOM 670 C ARG A 46 6.757 8.100 13.197 1.00 0.00 C ATOM 671 O ARG A 46 6.395 6.932 13.339 1.00 0.00 O ATOM 672 CB ARG A 46 5.920 9.549 15.059 1.00 0.00 C ATOM 673 CG ARG A 46 5.253 10.627 14.222 1.00 0.00 C ATOM 674 CD ARG A 46 4.061 11.232 14.945 1.00 0.00 C ATOM 675 NE ARG A 46 3.207 12.005 14.046 1.00 0.00 N ATOM 676 CZ ARG A 46 3.488 13.238 13.632 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.599 13.842 14.034 1.00 0.00 N ATOM 678 NH2 ARG A 46 2.655 13.869 12.816 1.00 0.00 N ATOM 0 H ARG A 46 7.785 10.938 14.240 1.00 0.00 H new ATOM 0 HA ARG A 46 7.664 8.292 15.121 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.199 8.755 15.255 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.199 9.971 16.024 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.976 11.409 13.991 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.927 10.203 13.272 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.475 10.437 15.406 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.415 11.875 15.751 1.00 0.00 H new ATOM 0 HE ARG A 46 2.344 11.574 13.716 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.242 13.361 14.663 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.810 14.787 13.714 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.799 13.409 12.506 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.870 14.814 12.499 1.00 0.00 H new ATOM 692 N PHE A 47 6.821 8.696 12.009 1.00 0.00 N ATOM 693 CA PHE A 47 6.459 7.997 10.782 1.00 0.00 C ATOM 694 C PHE A 47 7.387 6.810 10.538 1.00 0.00 C ATOM 695 O PHE A 47 6.935 5.698 10.267 1.00 0.00 O ATOM 696 CB PHE A 47 6.514 8.953 9.588 1.00 0.00 C ATOM 697 CG PHE A 47 5.386 9.943 9.560 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.142 9.583 9.064 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.568 11.234 10.028 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.104 10.492 9.035 1.00 0.00 C ATOM 701 CE2 PHE A 47 4.532 12.148 10.003 1.00 0.00 C ATOM 702 CZ PHE A 47 3.298 11.777 9.505 1.00 0.00 C ATOM 0 H PHE A 47 7.120 9.661 11.871 1.00 0.00 H new ATOM 0 HA PHE A 47 5.441 7.624 10.894 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.460 9.493 9.609 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.499 8.371 8.666 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.984 8.580 8.696 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.531 11.530 10.417 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.140 10.199 8.645 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.687 13.151 10.372 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.487 12.490 9.483 1.00 0.00 H new ATOM 712 N GLN A 48 8.688 7.055 10.633 1.00 0.00 N ATOM 713 CA GLN A 48 9.672 6.002 10.423 1.00 0.00 C ATOM 714 C GLN A 48 9.648 5.001 11.575 1.00 0.00 C ATOM 715 O GLN A 48 9.613 3.789 11.356 1.00 0.00 O ATOM 716 CB GLN A 48 11.072 6.605 10.276 1.00 0.00 C ATOM 717 CG GLN A 48 11.661 6.437 8.886 1.00 0.00 C ATOM 718 CD GLN A 48 12.775 7.425 8.600 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.532 8.525 8.103 1.00 0.00 O ATOM 720 NE2 GLN A 48 14.005 7.036 8.912 1.00 0.00 N ATOM 0 H GLN A 48 9.084 7.969 10.853 1.00 0.00 H new ATOM 0 HA GLN A 48 9.417 5.474 9.504 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.029 7.667 10.518 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.738 6.139 11.003 1.00 0.00 H new ATOM 0 HG2 GLN A 48 12.044 5.422 8.778 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.872 6.560 8.144 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.160 6.115 9.322 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.795 7.658 8.741 1.00 0.00 H new ATOM 729 N GLN A 49 9.670 5.516 12.801 1.00 0.00 N ATOM 730 CA GLN A 49 9.653 4.667 13.988 1.00 0.00 C ATOM 731 C GLN A 49 8.402 3.793 14.013 1.00 0.00 C ATOM 732 O GLN A 49 8.483 2.575 14.189 1.00 0.00 O ATOM 733 CB GLN A 49 9.715 5.523 15.254 1.00 0.00 C ATOM 734 CG GLN A 49 10.207 4.766 16.476 1.00 0.00 C ATOM 735 CD GLN A 49 10.120 5.591 17.746 1.00 0.00 C ATOM 736 OE1 GLN A 49 11.103 5.737 18.473 1.00 0.00 O ATOM 737 NE2 GLN A 49 8.940 6.136 18.018 1.00 0.00 N ATOM 0 H GLN A 49 9.700 6.516 12.998 1.00 0.00 H new ATOM 0 HA GLN A 49 10.528 4.018 13.953 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.372 6.374 15.075 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.723 5.924 15.460 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.619 3.856 16.597 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.241 4.458 16.317 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.152 5.988 17.387 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.821 6.702 18.858 1.00 0.00 H new ATOM 746 N ILE A 50 7.245 4.420 13.829 1.00 0.00 N ATOM 747 CA ILE A 50 5.984 3.692 13.826 1.00 0.00 C ATOM 748 C ILE A 50 5.992 2.625 12.738 1.00 0.00 C ATOM 749 O ILE A 50 5.480 1.523 12.932 1.00 0.00 O ATOM 750 CB ILE A 50 4.778 4.639 13.638 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.478 3.939 14.048 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.694 5.135 12.202 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.068 2.813 13.123 1.00 0.00 C ATOM 0 H ILE A 50 7.155 5.425 13.681 1.00 0.00 H new ATOM 0 HA ILE A 50 5.878 3.211 14.798 1.00 0.00 H new ATOM 0 HB ILE A 50 4.921 5.505 14.284 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.593 3.543 15.057 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.676 4.676 14.084 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.837 5.800 12.096 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.606 5.676 11.950 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.579 4.285 11.530 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.139 2.368 13.481 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.919 3.205 12.117 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.850 2.054 13.105 1.00 0.00 H new ATOM 765 N TYR A 51 6.589 2.955 11.595 1.00 0.00 N ATOM 766 CA TYR A 51 6.672 2.012 10.488 1.00 0.00 C ATOM 767 C TYR A 51 7.477 0.786 10.897 1.00 0.00 C ATOM 768 O TYR A 51 7.159 -0.337 10.506 1.00 0.00 O ATOM 769 CB TYR A 51 7.306 2.658 9.256 1.00 0.00 C ATOM 770 CG TYR A 51 7.358 1.725 8.067 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.196 1.348 7.408 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.566 1.209 7.615 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.235 0.484 6.330 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.612 0.342 6.538 1.00 0.00 C ATOM 775 CZ TYR A 51 7.443 -0.015 5.901 1.00 0.00 C ATOM 776 OH TYR A 51 7.483 -0.880 4.831 1.00 0.00 O ATOM 0 H TYR A 51 7.019 3.862 11.414 1.00 0.00 H new ATOM 0 HA TYR A 51 5.657 1.709 10.233 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.740 3.550 8.988 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.317 2.983 9.501 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.246 1.736 7.743 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.483 1.489 8.112 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.322 0.202 5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.558 -0.053 6.198 1.00 0.00 H new ATOM 0 HH TYR A 51 6.628 -0.848 4.353 1.00 0.00 H new ATOM 786 N TYR A 52 8.519 1.008 11.692 1.00 0.00 N ATOM 787 CA TYR A 52 9.365 -0.082 12.161 1.00 0.00 C ATOM 788 C TYR A 52 8.555 -1.056 12.998 1.00 0.00 C ATOM 789 O TYR A 52 8.618 -2.268 12.796 1.00 0.00 O ATOM 790 CB TYR A 52 10.540 0.462 12.978 1.00 0.00 C ATOM 791 CG TYR A 52 11.748 0.821 12.141 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.564 -0.168 11.606 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.075 2.147 11.891 1.00 0.00 C ATOM 794 CE1 TYR A 52 13.670 0.155 10.842 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.180 2.478 11.129 1.00 0.00 C ATOM 796 CZ TYR A 52 13.973 1.479 10.607 1.00 0.00 C ATOM 797 OH TYR A 52 15.073 1.805 9.848 1.00 0.00 O ATOM 0 H TYR A 52 8.797 1.932 12.024 1.00 0.00 H new ATOM 0 HA TYR A 52 9.760 -0.608 11.292 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.212 1.346 13.525 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.831 -0.282 13.720 1.00 0.00 H new ATOM 0 HD1 TYR A 52 12.330 -1.206 11.790 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.456 2.933 12.298 1.00 0.00 H new ATOM 0 HE1 TYR A 52 14.293 -0.626 10.432 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.421 3.514 10.944 1.00 0.00 H new ATOM 0 HH TYR A 52 15.144 2.780 9.777 1.00 0.00 H new ATOM 807 N ALA A 53 7.779 -0.518 13.928 1.00 0.00 N ATOM 808 CA ALA A 53 6.939 -1.344 14.782 1.00 0.00 C ATOM 809 C ALA A 53 5.788 -1.933 13.973 1.00 0.00 C ATOM 810 O ALA A 53 5.325 -3.041 14.240 1.00 0.00 O ATOM 811 CB ALA A 53 6.407 -0.528 15.950 1.00 0.00 C ATOM 0 H ALA A 53 7.714 0.484 14.110 1.00 0.00 H new ATOM 0 HA ALA A 53 7.540 -2.162 15.180 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.780 -1.160 16.580 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.242 -0.145 16.537 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.817 0.307 15.572 1.00 0.00 H new ATOM 817 N TYR A 54 5.340 -1.174 12.978 1.00 0.00 N ATOM 818 CA TYR A 54 4.247 -1.599 12.111 1.00 0.00 C ATOM 819 C TYR A 54 4.728 -2.603 11.057 1.00 0.00 C ATOM 820 O TYR A 54 3.917 -3.190 10.340 1.00 0.00 O ATOM 821 CB TYR A 54 3.612 -0.367 11.446 1.00 0.00 C ATOM 822 CG TYR A 54 3.009 -0.621 10.078 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.787 -1.268 9.942 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.664 -0.207 8.925 1.00 0.00 C ATOM 825 CE1 TYR A 54 1.236 -1.495 8.696 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.119 -0.431 7.676 1.00 0.00 C ATOM 827 CZ TYR A 54 1.906 -1.074 7.566 1.00 0.00 C ATOM 828 OH TYR A 54 1.361 -1.298 6.323 1.00 0.00 O ATOM 0 H TYR A 54 5.720 -0.255 12.751 1.00 0.00 H new ATOM 0 HA TYR A 54 3.496 -2.105 12.718 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.835 0.023 12.103 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.371 0.410 11.354 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.260 -1.599 10.825 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.615 0.298 9.007 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.285 -2.000 8.607 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.642 -0.103 6.789 1.00 0.00 H new ATOM 0 HH TYR A 54 1.959 -0.939 5.634 1.00 0.00 H new ATOM 838 N ARG A 55 6.045 -2.799 10.960 1.00 0.00 N ATOM 839 CA ARG A 55 6.609 -3.733 9.986 1.00 0.00 C ATOM 840 C ARG A 55 5.973 -5.115 10.116 1.00 0.00 C ATOM 841 O ARG A 55 5.764 -5.807 9.119 1.00 0.00 O ATOM 842 CB ARG A 55 8.123 -3.845 10.165 1.00 0.00 C ATOM 843 CG ARG A 55 8.911 -2.820 9.365 1.00 0.00 C ATOM 844 CD ARG A 55 10.222 -3.401 8.859 1.00 0.00 C ATOM 845 NE ARG A 55 11.310 -3.214 9.818 1.00 0.00 N ATOM 846 CZ ARG A 55 12.411 -3.962 9.848 1.00 0.00 C ATOM 847 NH1 ARG A 55 12.577 -4.949 8.976 1.00 0.00 N ATOM 848 NH2 ARG A 55 13.349 -3.724 10.753 1.00 0.00 N ATOM 0 H ARG A 55 6.737 -2.326 11.541 1.00 0.00 H new ATOM 0 HA ARG A 55 6.393 -3.344 8.991 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.364 -3.731 11.222 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.442 -4.845 9.871 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.313 -2.477 8.521 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.114 -1.948 9.987 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.094 -4.465 8.659 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.487 -2.928 7.913 1.00 0.00 H new ATOM 0 HE ARG A 55 11.220 -2.466 10.505 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.859 -5.138 8.277 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.423 -5.518 9.005 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.228 -2.968 11.427 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.193 -4.297 10.776 1.00 0.00 H new ATOM 862 N SER A 56 5.672 -5.510 11.348 1.00 0.00 N ATOM 863 CA SER A 56 5.064 -6.811 11.608 1.00 0.00 C ATOM 864 C SER A 56 3.773 -6.989 10.811 1.00 0.00 C ATOM 865 O SER A 56 3.345 -8.114 10.553 1.00 0.00 O ATOM 866 CB SER A 56 4.776 -6.971 13.102 1.00 0.00 C ATOM 867 OG SER A 56 4.589 -8.335 13.443 1.00 0.00 O ATOM 0 H SER A 56 5.839 -4.948 12.183 1.00 0.00 H new ATOM 0 HA SER A 56 5.770 -7.579 11.291 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.602 -6.558 13.681 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.885 -6.401 13.367 1.00 0.00 H new ATOM 0 HG SER A 56 4.408 -8.410 14.403 1.00 0.00 H new ATOM 873 N VAL A 57 3.159 -5.876 10.424 1.00 0.00 N ATOM 874 CA VAL A 57 1.918 -5.916 9.660 1.00 0.00 C ATOM 875 C VAL A 57 2.189 -6.101 8.170 1.00 0.00 C ATOM 876 O VAL A 57 1.957 -7.176 7.617 1.00 0.00 O ATOM 877 CB VAL A 57 1.091 -4.633 9.864 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.236 -4.717 9.121 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.868 -4.381 11.345 1.00 0.00 C ATOM 0 H VAL A 57 3.500 -4.936 10.627 1.00 0.00 H new ATOM 0 HA VAL A 57 1.350 -6.770 10.030 1.00 0.00 H new ATOM 0 HB VAL A 57 1.650 -3.793 9.451 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.801 -3.799 9.281 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.049 -4.847 8.055 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.809 -5.566 9.495 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.282 -3.471 11.475 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.331 -5.224 11.781 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.831 -4.267 11.844 1.00 0.00 H new ATOM 889 N TRP A 58 2.678 -5.047 7.524 1.00 0.00 N ATOM 890 CA TRP A 58 2.970 -5.099 6.099 1.00 0.00 C ATOM 891 C TRP A 58 4.468 -4.966 5.839 1.00 0.00 C ATOM 892 O TRP A 58 5.202 -4.404 6.653 1.00 0.00 O ATOM 893 CB TRP A 58 2.210 -3.996 5.359 1.00 0.00 C ATOM 894 CG TRP A 58 1.543 -4.472 4.105 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.027 -5.715 3.870 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.319 -3.712 2.912 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.497 -5.774 2.604 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.664 -4.557 1.995 1.00 0.00 C ATOM 899 CE3 TRP A 58 1.609 -2.399 2.531 1.00 0.00 C ATOM 900 CZ2 TRP A 58 0.295 -4.130 0.723 1.00 0.00 C ATOM 901 CZ3 TRP A 58 1.241 -1.976 1.266 1.00 0.00 C ATOM 902 CH2 TRP A 58 0.590 -2.840 0.375 1.00 0.00 C ATOM 0 H TRP A 58 2.879 -4.150 7.965 1.00 0.00 H new ATOM 0 HA TRP A 58 2.643 -6.069 5.725 1.00 0.00 H new ATOM 0 HB2 TRP A 58 1.457 -3.574 6.025 1.00 0.00 H new ATOM 0 HB3 TRP A 58 2.902 -3.192 5.111 1.00 0.00 H new ATOM 0 HD1 TRP A 58 1.035 -6.532 4.576 1.00 0.00 H new ATOM 0 HE1 TRP A 58 0.052 -6.590 2.185 1.00 0.00 H new ATOM 0 HE3 TRP A 58 2.111 -1.727 3.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.207 -4.794 0.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.459 -0.963 0.960 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.316 -2.480 -0.606 1.00 0.00 H new ATOM 913 N HIS A 59 4.914 -5.483 4.698 1.00 0.00 N ATOM 914 CA HIS A 59 6.324 -5.421 4.327 1.00 0.00 C ATOM 915 C HIS A 59 6.552 -6.026 2.942 1.00 0.00 C ATOM 916 O HIS A 59 7.315 -6.981 2.789 1.00 0.00 O ATOM 917 CB HIS A 59 7.178 -6.154 5.365 1.00 0.00 C ATOM 918 CG HIS A 59 8.608 -5.711 5.377 1.00 0.00 C ATOM 919 ND1 HIS A 59 9.290 -5.335 4.237 1.00 0.00 N ATOM 920 CD2 HIS A 59 9.488 -5.584 6.399 1.00 0.00 C ATOM 921 CE1 HIS A 59 10.526 -4.996 4.558 1.00 0.00 C ATOM 922 NE2 HIS A 59 10.672 -5.137 5.863 1.00 0.00 N ATOM 0 H HIS A 59 4.319 -5.950 4.014 1.00 0.00 H new ATOM 0 HA HIS A 59 6.620 -4.372 4.297 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.748 -5.997 6.354 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.139 -7.225 5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 59 9.295 -5.795 7.441 1.00 0.00 H new ATOM 0 HE1 HIS A 59 11.288 -4.660 3.870 1.00 0.00 H new ATOM 0 HE2 HIS A 59 11.525 -4.945 6.388 1.00 0.00 H new ATOM 979 N THR A 63 10.518 0.101 2.323 1.00 0.00 N ATOM 980 CA THR A 63 10.181 0.269 3.732 1.00 0.00 C ATOM 981 C THR A 63 9.551 1.634 3.996 1.00 0.00 C ATOM 982 O THR A 63 8.362 1.823 3.743 1.00 0.00 O ATOM 983 CB THR A 63 11.422 0.056 4.607 1.00 0.00 C ATOM 984 OG1 THR A 63 12.584 0.539 3.954 1.00 0.00 O ATOM 985 CG2 THR A 63 11.664 -1.395 4.959 1.00 0.00 C ATOM 0 HA THR A 63 9.440 -0.486 3.995 1.00 0.00 H new ATOM 0 HB THR A 63 11.226 0.608 5.526 1.00 0.00 H new ATOM 0 HG1 THR A 63 12.413 0.609 2.992 1.00 0.00 H new ATOM 0 HG21 THR A 63 12.557 -1.475 5.579 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.806 -1.785 5.507 1.00 0.00 H new ATOM 0 HG23 THR A 63 11.804 -1.973 4.045 1.00 0.00 H new ATOM 993 N VAL A 64 10.334 2.589 4.500 1.00 0.00 N ATOM 994 CA VAL A 64 9.804 3.918 4.776 1.00 0.00 C ATOM 995 C VAL A 64 9.079 4.457 3.549 1.00 0.00 C ATOM 996 O VAL A 64 8.142 5.248 3.664 1.00 0.00 O ATOM 997 CB VAL A 64 10.913 4.898 5.212 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.371 6.316 5.330 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.517 4.445 6.531 1.00 0.00 C ATOM 0 H VAL A 64 11.322 2.467 4.721 1.00 0.00 H new ATOM 0 HA VAL A 64 9.099 3.829 5.603 1.00 0.00 H new ATOM 0 HB VAL A 64 11.692 4.900 4.450 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.172 6.987 5.639 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.980 6.638 4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.572 6.340 6.071 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.299 5.142 6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.741 4.418 7.296 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.945 3.449 6.413 1.00 0.00 H new ATOM 1009 N SER A 65 9.498 3.994 2.374 1.00 0.00 N ATOM 1010 CA SER A 65 8.865 4.402 1.132 1.00 0.00 C ATOM 1011 C SER A 65 7.443 3.863 1.095 1.00 0.00 C ATOM 1012 O SER A 65 6.509 4.554 0.681 1.00 0.00 O ATOM 1013 CB SER A 65 9.657 3.888 -0.072 1.00 0.00 C ATOM 1014 OG SER A 65 9.403 4.673 -1.224 1.00 0.00 O ATOM 0 H SER A 65 10.271 3.338 2.260 1.00 0.00 H new ATOM 0 HA SER A 65 8.844 5.491 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.723 3.906 0.156 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.390 2.850 -0.270 1.00 0.00 H new ATOM 0 HG SER A 65 9.922 4.325 -1.978 1.00 0.00 H new ATOM 1020 N GLN A 66 7.280 2.628 1.563 1.00 0.00 N ATOM 1021 CA GLN A 66 5.966 2.011 1.607 1.00 0.00 C ATOM 1022 C GLN A 66 5.076 2.782 2.570 1.00 0.00 C ATOM 1023 O GLN A 66 3.894 3.002 2.304 1.00 0.00 O ATOM 1024 CB GLN A 66 6.079 0.545 2.035 1.00 0.00 C ATOM 1025 CG GLN A 66 5.864 -0.440 0.895 1.00 0.00 C ATOM 1026 CD GLN A 66 6.738 -0.152 -0.314 1.00 0.00 C ATOM 1027 OE1 GLN A 66 7.091 0.997 -0.582 1.00 0.00 O ATOM 1028 NE2 GLN A 66 7.089 -1.196 -1.053 1.00 0.00 N ATOM 0 H GLN A 66 8.038 2.042 1.914 1.00 0.00 H new ATOM 0 HA GLN A 66 5.522 2.040 0.612 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.065 0.377 2.469 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.348 0.346 2.819 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.069 -1.450 1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 66 4.817 -0.415 0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.775 -2.132 -0.796 1.00 0.00 H new ATOM 0 HE22 GLN A 66 7.673 -1.063 -1.879 1.00 0.00 H new ATOM 1037 N LEU A 67 5.668 3.212 3.681 1.00 0.00 N ATOM 1038 CA LEU A 67 4.948 3.986 4.685 1.00 0.00 C ATOM 1039 C LEU A 67 4.322 5.211 4.039 1.00 0.00 C ATOM 1040 O LEU A 67 3.143 5.502 4.242 1.00 0.00 O ATOM 1041 CB LEU A 67 5.899 4.405 5.810 1.00 0.00 C ATOM 1042 CG LEU A 67 5.229 4.983 7.060 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.552 6.307 6.742 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.229 3.992 7.642 1.00 0.00 C ATOM 0 H LEU A 67 6.647 3.036 3.908 1.00 0.00 H new ATOM 0 HA LEU A 67 4.157 3.369 5.112 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.490 3.538 6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.595 5.146 5.417 1.00 0.00 H new ATOM 0 HG LEU A 67 6.001 5.166 7.808 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.082 6.701 7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.295 7.018 6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.793 6.153 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.765 4.422 8.529 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.461 3.772 6.901 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.745 3.071 7.913 1.00 0.00 H new ATOM 1056 N TYR A 68 5.117 5.908 3.244 1.00 0.00 N ATOM 1057 CA TYR A 68 4.643 7.089 2.543 1.00 0.00 C ATOM 1058 C TYR A 68 3.564 6.693 1.543 1.00 0.00 C ATOM 1059 O TYR A 68 2.675 7.485 1.228 1.00 0.00 O ATOM 1060 CB TYR A 68 5.801 7.788 1.828 1.00 0.00 C ATOM 1061 CG TYR A 68 6.679 8.612 2.746 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.844 8.271 4.084 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.346 9.734 2.270 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.647 9.022 4.921 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.151 10.492 3.100 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.298 10.132 4.423 1.00 0.00 C ATOM 1067 OH TYR A 68 9.098 10.884 5.253 1.00 0.00 O ATOM 0 H TYR A 68 6.095 5.676 3.068 1.00 0.00 H new ATOM 0 HA TYR A 68 4.220 7.785 3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.415 7.037 1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.397 8.435 1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.335 7.403 4.476 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.234 10.019 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.764 8.742 5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.662 11.362 2.714 1.00 0.00 H new ATOM 0 HH TYR A 68 9.484 11.630 4.748 1.00 0.00 H new ATOM 1077 N ASP A 69 3.647 5.460 1.050 1.00 0.00 N ATOM 1078 CA ASP A 69 2.675 4.955 0.089 1.00 0.00 C ATOM 1079 C ASP A 69 1.291 4.839 0.718 1.00 0.00 C ATOM 1080 O ASP A 69 0.308 5.326 0.158 1.00 0.00 O ATOM 1081 CB ASP A 69 3.122 3.600 -0.465 1.00 0.00 C ATOM 1082 CG ASP A 69 3.508 3.672 -1.929 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.984 4.558 -2.639 1.00 0.00 O ATOM 1084 OD2 ASP A 69 4.332 2.844 -2.367 1.00 0.00 O ATOM 0 H ASP A 69 4.377 4.794 1.301 1.00 0.00 H new ATOM 0 HA ASP A 69 2.616 5.667 -0.734 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.971 3.236 0.114 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.317 2.876 -0.340 1.00 0.00 H new ATOM 1089 N HIS A 70 1.215 4.213 1.887 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.069 4.072 2.574 1.00 0.00 C ATOM 1091 C HIS A 70 -0.447 5.390 3.230 1.00 0.00 C ATOM 1092 O HIS A 70 -1.625 5.724 3.354 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.056 2.952 3.629 1.00 0.00 C ATOM 1094 CG HIS A 70 1.172 2.100 3.630 1.00 0.00 C ATOM 1095 ND1 HIS A 70 2.199 2.275 4.528 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.529 1.053 2.849 1.00 0.00 C ATOM 1097 CE1 HIS A 70 3.137 1.377 4.302 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.756 0.620 3.290 1.00 0.00 N ATOM 0 H HIS A 70 2.011 3.801 2.374 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.809 3.798 1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.169 3.401 4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.924 2.312 3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.957 0.637 2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.061 1.277 4.852 1.00 0.00 H new ATOM 0 HE2 HIS A 70 3.286 -0.159 2.899 1.00 0.00 H new ATOM 1107 N TRP A 71 0.569 6.141 3.637 1.00 0.00 N ATOM 1108 CA TRP A 71 0.362 7.430 4.270 1.00 0.00 C ATOM 1109 C TRP A 71 -0.086 8.462 3.237 1.00 0.00 C ATOM 1110 O TRP A 71 -0.841 9.382 3.552 1.00 0.00 O ATOM 1111 CB TRP A 71 1.648 7.884 4.962 1.00 0.00 C ATOM 1112 CG TRP A 71 1.554 9.255 5.564 1.00 0.00 C ATOM 1113 CD1 TRP A 71 2.448 10.276 5.417 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.508 9.753 6.406 1.00 0.00 C ATOM 1115 NE1 TRP A 71 2.022 11.381 6.117 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.834 11.084 6.732 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.673 9.205 6.915 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 0.022 11.871 7.543 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -1.478 9.989 7.721 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -1.128 11.310 8.028 1.00 0.00 C ATOM 0 H TRP A 71 1.548 5.874 3.537 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.423 7.334 5.020 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.901 7.169 5.745 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.464 7.869 4.240 1.00 0.00 H new ATOM 0 HD1 TRP A 71 3.357 10.224 4.836 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.510 12.275 6.170 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.952 8.188 6.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 0.290 12.890 7.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.392 9.576 8.121 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.778 11.897 8.660 1.00 0.00 H new ATOM 1131 N ARG A 72 0.378 8.295 2.000 1.00 0.00 N ATOM 1132 CA ARG A 72 0.017 9.208 0.922 1.00 0.00 C ATOM 1133 C ARG A 72 -1.392 8.910 0.421 1.00 0.00 C ATOM 1134 O ARG A 72 -2.147 9.820 0.081 1.00 0.00 O ATOM 1135 CB ARG A 72 1.017 9.097 -0.230 1.00 0.00 C ATOM 1136 CG ARG A 72 0.710 10.029 -1.393 1.00 0.00 C ATOM 1137 CD ARG A 72 1.725 11.156 -1.491 1.00 0.00 C ATOM 1138 NE ARG A 72 2.732 10.898 -2.517 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.715 11.743 -2.819 1.00 0.00 C ATOM 1140 NH1 ARG A 72 3.828 12.898 -2.178 1.00 0.00 N ATOM 1141 NH2 ARG A 72 4.588 11.430 -3.768 1.00 0.00 N ATOM 0 H ARG A 72 1.003 7.538 1.722 1.00 0.00 H new ATOM 0 HA ARG A 72 0.043 10.226 1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.017 9.315 0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.029 8.069 -0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.705 9.461 -2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.289 10.448 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.209 12.090 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.216 11.287 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 72 2.679 10.019 -3.032 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.159 13.144 -1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.584 13.541 -2.415 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.505 10.543 -4.265 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.342 12.076 -4.001 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.736 7.628 0.386 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.055 7.226 -0.066 1.00 0.00 C ATOM 1157 C GLY A 73 -4.131 7.540 0.953 1.00 0.00 C ATOM 1158 O GLY A 73 -5.283 7.784 0.594 1.00 0.00 O ATOM 0 H GLY A 73 -1.125 6.859 0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.286 7.733 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.055 6.156 -0.274 1.00 0.00 H new ATOM 1162 N THR A 74 -3.753 7.536 2.228 1.00 0.00 N ATOM 1163 CA THR A 74 -4.694 7.826 3.303 1.00 0.00 C ATOM 1164 C THR A 74 -4.953 9.325 3.403 1.00 0.00 C ATOM 1165 O THR A 74 -6.096 9.758 3.557 1.00 0.00 O ATOM 1166 CB THR A 74 -4.158 7.297 4.635 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.840 5.921 4.536 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.133 7.462 5.780 1.00 0.00 C ATOM 0 H THR A 74 -2.803 7.335 2.541 1.00 0.00 H new ATOM 0 HA THR A 74 -5.636 7.326 3.076 1.00 0.00 H new ATOM 0 HB THR A 74 -3.270 7.893 4.847 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.110 5.799 3.893 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.691 7.067 6.694 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.361 8.519 5.915 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.051 6.919 5.557 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.886 10.112 3.311 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.999 11.565 3.389 1.00 0.00 C ATOM 1178 C LEU A 75 -4.902 12.101 2.282 1.00 0.00 C ATOM 1179 O LEU A 75 -5.808 12.895 2.536 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.616 12.212 3.293 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.463 13.528 4.059 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -1.058 13.656 4.627 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.781 14.708 3.152 1.00 0.00 C ATOM 0 H LEU A 75 -2.934 9.769 3.182 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.444 11.818 4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -1.874 11.505 3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.388 12.392 2.242 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.169 13.528 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.969 14.598 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -0.864 12.827 5.307 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.333 13.635 3.813 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.668 15.637 3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -2.097 14.709 2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -3.806 14.624 2.792 1.00 0.00 H new