USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 35 SER OG : rot 180:sc= -0.111 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.22) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -18:sc= -1.96! USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= 0.36 K(o=0.36,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.079 -6.199 -3.867 1.00 0.00 N ATOM 489 CA PRO A 33 -17.100 -6.290 -4.946 1.00 0.00 C ATOM 490 C PRO A 33 -17.411 -4.892 -5.509 1.00 0.00 C ATOM 491 O PRO A 33 -17.323 -3.898 -4.811 1.00 0.00 O ATOM 492 CB PRO A 33 -18.317 -6.889 -4.243 1.00 0.00 C ATOM 493 CG PRO A 33 -18.140 -6.536 -2.801 1.00 0.00 C ATOM 494 CD PRO A 33 -16.656 -6.494 -2.544 1.00 0.00 C ATOM 0 HA PRO A 33 -16.775 -6.890 -5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.245 -6.477 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.362 -7.969 -4.383 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.598 -5.572 -2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.623 -7.274 -2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.398 -5.726 -1.815 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.291 -7.443 -2.151 1.00 0.00 H new ATOM 502 N VAL A 34 -17.765 -4.813 -6.769 1.00 0.00 N ATOM 503 CA VAL A 34 -18.075 -3.485 -7.391 1.00 0.00 C ATOM 504 C VAL A 34 -19.483 -3.011 -6.990 1.00 0.00 C ATOM 505 O VAL A 34 -19.731 -1.826 -6.862 1.00 0.00 O ATOM 506 CB VAL A 34 -17.989 -3.719 -8.905 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.425 -2.455 -9.652 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.543 -4.056 -9.290 1.00 0.00 C ATOM 0 H VAL A 34 -17.853 -5.613 -7.396 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.383 -2.710 -7.061 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.646 -4.546 -9.175 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.362 -2.627 -10.726 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.453 -2.210 -9.384 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.771 -1.627 -9.378 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.482 -4.222 -10.366 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.890 -3.228 -9.013 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.227 -4.958 -8.765 1.00 0.00 H new ATOM 518 N SER A 35 -20.403 -3.922 -6.789 1.00 0.00 N ATOM 519 CA SER A 35 -21.789 -3.518 -6.393 1.00 0.00 C ATOM 520 C SER A 35 -21.832 -3.069 -4.923 1.00 0.00 C ATOM 521 O SER A 35 -22.780 -2.436 -4.495 1.00 0.00 O ATOM 522 CB SER A 35 -22.645 -4.771 -6.596 1.00 0.00 C ATOM 523 OG SER A 35 -23.957 -4.388 -6.993 1.00 0.00 O ATOM 0 H SER A 35 -20.255 -4.927 -6.882 1.00 0.00 H new ATOM 0 HA SER A 35 -22.147 -2.675 -6.984 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.196 -5.412 -7.355 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.687 -5.350 -5.673 1.00 0.00 H new ATOM 0 HG SER A 35 -24.506 -5.189 -7.125 1.00 0.00 H new ATOM 529 N CYS A 36 -20.819 -3.399 -4.145 1.00 0.00 N ATOM 530 CA CYS A 36 -20.796 -3.008 -2.696 1.00 0.00 C ATOM 531 C CYS A 36 -22.031 -3.572 -1.973 1.00 0.00 C ATOM 532 O CYS A 36 -22.526 -2.994 -1.021 1.00 0.00 O ATOM 533 CB CYS A 36 -20.802 -1.474 -2.670 1.00 0.00 C ATOM 534 SG CYS A 36 -19.502 -0.830 -3.757 1.00 0.00 S ATOM 0 H CYS A 36 -20.003 -3.926 -4.457 1.00 0.00 H new ATOM 0 HA CYS A 36 -19.919 -3.406 -2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -21.774 -1.101 -2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -20.645 -1.119 -1.652 1.00 0.00 H new ATOM 539 N ARG A 37 -22.527 -4.699 -2.424 1.00 0.00 N ATOM 540 CA ARG A 37 -23.724 -5.313 -1.779 1.00 0.00 C ATOM 541 C ARG A 37 -23.339 -6.629 -1.099 1.00 0.00 C ATOM 542 O ARG A 37 -22.383 -7.279 -1.484 1.00 0.00 O ATOM 543 CB ARG A 37 -24.714 -5.570 -2.923 1.00 0.00 C ATOM 544 CG ARG A 37 -24.962 -4.271 -3.698 1.00 0.00 C ATOM 545 CD ARG A 37 -26.431 -4.195 -4.124 1.00 0.00 C ATOM 546 NE ARG A 37 -27.125 -3.486 -3.010 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.416 -3.605 -2.867 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.222 -2.855 -3.572 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.900 -4.476 -2.020 1.00 0.00 N ATOM 0 H ARG A 37 -22.150 -5.221 -3.215 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.152 -4.668 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.319 -6.334 -3.593 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.654 -5.951 -2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.709 -3.412 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.317 -4.231 -4.575 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.541 -3.654 -5.064 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.848 -5.190 -4.278 1.00 0.00 H new ATOM 0 HE ARG A 37 -26.591 -2.909 -2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.841 -2.178 -4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.232 -2.947 -3.461 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.268 -5.061 -1.473 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.909 -4.571 -1.907 1.00 0.00 H new ATOM 563 N GLY A 38 -24.073 -7.026 -0.091 1.00 0.00 N ATOM 564 CA GLY A 38 -23.754 -8.301 0.621 1.00 0.00 C ATOM 565 C GLY A 38 -22.490 -8.126 1.472 1.00 0.00 C ATOM 566 O GLY A 38 -21.709 -9.046 1.623 1.00 0.00 O ATOM 0 H GLY A 38 -24.882 -6.521 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.591 -8.592 1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.607 -9.104 -0.102 1.00 0.00 H new ATOM 570 N ILE A 39 -22.286 -6.956 2.033 1.00 0.00 N ATOM 571 CA ILE A 39 -21.078 -6.719 2.882 1.00 0.00 C ATOM 572 C ILE A 39 -21.458 -5.878 4.104 1.00 0.00 C ATOM 573 O ILE A 39 -22.488 -5.229 4.126 1.00 0.00 O ATOM 574 CB ILE A 39 -20.073 -5.962 1.998 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.649 -4.596 1.600 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.766 -6.779 0.739 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.652 -3.856 0.705 1.00 0.00 C ATOM 0 H ILE A 39 -22.908 -6.153 1.938 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.652 -7.654 3.247 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.152 -5.811 2.561 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.595 -4.729 1.075 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.860 -4.006 2.492 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.053 -6.236 0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.340 -7.741 1.024 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.686 -6.942 0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.065 -2.887 0.425 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.717 -3.710 1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.464 -4.444 -0.193 1.00 0.00 H new ATOM 589 N SER A 40 -20.632 -5.884 5.117 1.00 0.00 N ATOM 590 CA SER A 40 -20.935 -5.085 6.337 1.00 0.00 C ATOM 591 C SER A 40 -20.556 -3.622 6.110 1.00 0.00 C ATOM 592 O SER A 40 -19.777 -3.306 5.229 1.00 0.00 O ATOM 593 CB SER A 40 -20.067 -5.689 7.445 1.00 0.00 C ATOM 594 OG SER A 40 -20.195 -7.103 7.433 1.00 0.00 O ATOM 0 H SER A 40 -19.759 -6.410 5.150 1.00 0.00 H new ATOM 0 HA SER A 40 -21.995 -5.113 6.591 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.024 -5.407 7.299 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.371 -5.294 8.415 1.00 0.00 H new ATOM 0 HG SER A 40 -19.638 -7.488 8.141 1.00 0.00 H new ATOM 600 N PHE A 41 -21.089 -2.728 6.906 1.00 0.00 N ATOM 601 CA PHE A 41 -20.742 -1.282 6.746 1.00 0.00 C ATOM 602 C PHE A 41 -19.229 -1.102 6.901 1.00 0.00 C ATOM 603 O PHE A 41 -18.600 -0.401 6.132 1.00 0.00 O ATOM 604 CB PHE A 41 -21.495 -0.554 7.866 1.00 0.00 C ATOM 605 CG PHE A 41 -21.517 0.930 7.582 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.412 1.450 6.638 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.643 1.787 8.263 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.432 2.825 6.374 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.664 3.163 8.000 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.558 3.682 7.056 1.00 0.00 C ATOM 0 H PHE A 41 -21.747 -2.936 7.657 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.018 -0.891 5.767 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.513 -0.935 7.940 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.013 -0.744 8.825 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.087 0.790 6.114 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.953 1.387 8.991 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.121 3.225 5.645 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.990 3.823 8.526 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.574 4.743 6.853 1.00 0.00 H new ATOM 620 N SER A 42 -18.641 -1.750 7.881 1.00 0.00 N ATOM 621 CA SER A 42 -17.164 -1.640 8.082 1.00 0.00 C ATOM 622 C SER A 42 -16.429 -2.253 6.884 1.00 0.00 C ATOM 623 O SER A 42 -15.426 -1.733 6.434 1.00 0.00 O ATOM 624 CB SER A 42 -16.863 -2.427 9.360 1.00 0.00 C ATOM 625 OG SER A 42 -15.673 -1.923 9.958 1.00 0.00 O ATOM 0 H SER A 42 -19.123 -2.350 8.550 1.00 0.00 H new ATOM 0 HA SER A 42 -16.836 -0.604 8.167 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.697 -2.343 10.057 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.747 -3.486 9.129 1.00 0.00 H new ATOM 0 HG SER A 42 -15.481 -2.425 10.777 1.00 0.00 H new ATOM 631 N GLN A 43 -16.935 -3.346 6.356 1.00 0.00 N ATOM 632 CA GLN A 43 -16.280 -3.987 5.174 1.00 0.00 C ATOM 633 C GLN A 43 -16.344 -3.037 3.973 1.00 0.00 C ATOM 634 O GLN A 43 -15.367 -2.839 3.275 1.00 0.00 O ATOM 635 CB GLN A 43 -17.094 -5.259 4.903 1.00 0.00 C ATOM 636 CG GLN A 43 -16.195 -6.326 4.270 1.00 0.00 C ATOM 637 CD GLN A 43 -15.204 -6.854 5.313 1.00 0.00 C ATOM 638 OE1 GLN A 43 -15.602 -7.324 6.360 1.00 0.00 O ATOM 639 NE2 GLN A 43 -13.923 -6.795 5.070 1.00 0.00 N ATOM 0 H GLN A 43 -17.773 -3.819 6.695 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.229 -4.215 5.351 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.520 -5.634 5.834 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.929 -5.033 4.239 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.803 -7.145 3.885 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.655 -5.904 3.423 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.588 -6.400 4.191 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -13.257 -7.143 5.759 1.00 0.00 H new ATOM 648 N ALA A 44 -17.486 -2.434 3.746 1.00 0.00 N ATOM 649 CA ALA A 44 -17.616 -1.474 2.607 1.00 0.00 C ATOM 650 C ALA A 44 -16.769 -0.231 2.898 1.00 0.00 C ATOM 651 O ALA A 44 -16.161 0.342 2.012 1.00 0.00 O ATOM 652 CB ALA A 44 -19.106 -1.122 2.544 1.00 0.00 C ATOM 0 H ALA A 44 -18.332 -2.565 4.300 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.270 -1.889 1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.280 -0.419 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.687 -2.028 2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.413 -0.668 3.486 1.00 0.00 H new ATOM 658 N ARG A 45 -16.710 0.167 4.146 1.00 0.00 N ATOM 659 CA ARG A 45 -15.888 1.351 4.530 1.00 0.00 C ATOM 660 C ARG A 45 -14.402 1.049 4.298 1.00 0.00 C ATOM 661 O ARG A 45 -13.635 1.912 3.909 1.00 0.00 O ATOM 662 CB ARG A 45 -16.156 1.554 6.024 1.00 0.00 C ATOM 663 CG ARG A 45 -17.244 2.615 6.213 1.00 0.00 C ATOM 664 CD ARG A 45 -17.096 3.260 7.595 1.00 0.00 C ATOM 665 NE ARG A 45 -15.749 3.903 7.584 1.00 0.00 N ATOM 666 CZ ARG A 45 -15.027 3.926 8.674 1.00 0.00 C ATOM 667 NH1 ARG A 45 -15.167 4.906 9.527 1.00 0.00 N ATOM 668 NH2 ARG A 45 -14.163 2.971 8.907 1.00 0.00 N ATOM 0 H ARG A 45 -17.201 -0.283 4.919 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.138 2.236 3.945 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.468 0.614 6.478 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.241 1.864 6.529 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -17.165 3.375 5.435 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -18.230 2.161 6.116 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -17.882 3.994 7.773 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.170 2.515 8.387 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.392 4.324 6.727 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.839 5.651 9.342 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.605 4.926 10.378 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.053 2.209 8.238 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.600 2.989 9.757 1.00 0.00 H new ATOM 682 N SER A 46 -13.998 -0.176 4.544 1.00 0.00 N ATOM 683 CA SER A 46 -12.567 -0.565 4.357 1.00 0.00 C ATOM 684 C SER A 46 -12.145 -0.438 2.887 1.00 0.00 C ATOM 685 O SER A 46 -11.107 0.119 2.586 1.00 0.00 O ATOM 686 CB SER A 46 -12.493 -2.026 4.808 1.00 0.00 C ATOM 687 OG SER A 46 -11.187 -2.304 5.297 1.00 0.00 O ATOM 0 H SER A 46 -14.606 -0.928 4.869 1.00 0.00 H new ATOM 0 HA SER A 46 -11.897 0.081 4.925 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.233 -2.216 5.586 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.730 -2.688 3.975 1.00 0.00 H new ATOM 0 HG SER A 46 -11.139 -3.239 5.588 1.00 0.00 H new ATOM 693 N CYS A 47 -12.931 -0.957 1.970 1.00 0.00 N ATOM 694 CA CYS A 47 -12.549 -0.863 0.523 1.00 0.00 C ATOM 695 C CYS A 47 -12.573 0.590 0.040 1.00 0.00 C ATOM 696 O CYS A 47 -11.786 0.974 -0.801 1.00 0.00 O ATOM 697 CB CYS A 47 -13.574 -1.692 -0.252 1.00 0.00 C ATOM 698 SG CYS A 47 -13.146 -1.643 -2.012 1.00 0.00 S ATOM 0 H CYS A 47 -13.811 -1.437 2.159 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.536 -1.234 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.578 -2.721 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.577 -1.296 -0.096 1.00 0.00 H new ATOM 0 HG CYS A 47 -12.346 -0.643 -2.236 1.00 0.00 H new ATOM 703 N CYS A 48 -13.467 1.402 0.555 1.00 0.00 N ATOM 704 CA CYS A 48 -13.519 2.832 0.105 1.00 0.00 C ATOM 705 C CYS A 48 -12.168 3.512 0.349 1.00 0.00 C ATOM 706 O CYS A 48 -11.681 4.254 -0.479 1.00 0.00 O ATOM 707 CB CYS A 48 -14.607 3.490 0.950 1.00 0.00 C ATOM 708 SG CYS A 48 -14.684 5.259 0.574 1.00 0.00 S ATOM 0 H CYS A 48 -14.156 1.141 1.260 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.733 2.915 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.571 3.023 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.398 3.342 2.009 1.00 0.00 H new ATOM 713 N SER A 49 -11.555 3.256 1.475 1.00 0.00 N ATOM 714 CA SER A 49 -10.229 3.882 1.762 1.00 0.00 C ATOM 715 C SER A 49 -9.101 3.055 1.133 1.00 0.00 C ATOM 716 O SER A 49 -8.038 3.568 0.839 1.00 0.00 O ATOM 717 CB SER A 49 -10.107 3.886 3.285 1.00 0.00 C ATOM 718 OG SER A 49 -9.030 4.732 3.666 1.00 0.00 O ATOM 0 H SER A 49 -11.913 2.642 2.207 1.00 0.00 H new ATOM 0 HA SER A 49 -10.153 4.887 1.347 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.036 4.235 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.937 2.873 3.651 1.00 0.00 H new ATOM 0 HG SER A 49 -8.949 4.739 4.643 1.00 0.00 H new ATOM 724 N ARG A 50 -9.321 1.780 0.930 1.00 0.00 N ATOM 725 CA ARG A 50 -8.263 0.912 0.329 1.00 0.00 C ATOM 726 C ARG A 50 -8.201 1.087 -1.195 1.00 0.00 C ATOM 727 O ARG A 50 -7.139 1.028 -1.784 1.00 0.00 O ATOM 728 CB ARG A 50 -8.676 -0.521 0.686 1.00 0.00 C ATOM 729 CG ARG A 50 -7.589 -1.504 0.236 1.00 0.00 C ATOM 730 CD ARG A 50 -8.207 -2.890 0.011 1.00 0.00 C ATOM 731 NE ARG A 50 -8.055 -3.605 1.312 1.00 0.00 N ATOM 732 CZ ARG A 50 -8.149 -4.908 1.358 1.00 0.00 C ATOM 733 NH1 ARG A 50 -7.129 -5.647 1.006 1.00 0.00 N ATOM 734 NH2 ARG A 50 -9.260 -5.469 1.755 1.00 0.00 N ATOM 0 H ARG A 50 -10.193 1.301 1.156 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.273 1.165 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.833 -0.606 1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.623 -0.767 0.205 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.122 -1.150 -0.683 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.804 -1.563 0.990 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.256 -2.811 -0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.697 -3.422 -0.792 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.878 -3.076 2.166 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.263 -5.206 0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.200 -6.664 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.054 -4.890 2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.333 -6.486 1.791 1.00 0.00 H new ATOM 748 N LEU A 51 -9.328 1.278 -1.844 1.00 0.00 N ATOM 749 CA LEU A 51 -9.316 1.427 -3.335 1.00 0.00 C ATOM 750 C LEU A 51 -10.317 2.487 -3.825 1.00 0.00 C ATOM 751 O LEU A 51 -10.580 2.582 -5.010 1.00 0.00 O ATOM 752 CB LEU A 51 -9.721 0.047 -3.859 1.00 0.00 C ATOM 753 CG LEU A 51 -8.470 -0.747 -4.241 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.724 -2.238 -4.009 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.141 -0.507 -5.718 1.00 0.00 C ATOM 0 H LEU A 51 -10.248 1.337 -1.409 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.339 1.757 -3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.286 -0.490 -3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.374 0.153 -4.725 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.631 -0.421 -3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.834 -2.805 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.956 -2.408 -2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.563 -2.564 -4.623 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.250 -1.073 -5.989 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.979 -0.832 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.960 0.555 -5.883 1.00 0.00 H new ATOM 767 N GLY A 52 -10.879 3.280 -2.945 1.00 0.00 N ATOM 768 CA GLY A 52 -11.859 4.317 -3.393 1.00 0.00 C ATOM 769 C GLY A 52 -13.132 3.643 -3.933 1.00 0.00 C ATOM 770 O GLY A 52 -13.824 4.198 -4.764 1.00 0.00 O ATOM 0 H GLY A 52 -10.702 3.254 -1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.111 4.974 -2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.412 4.941 -4.167 1.00 0.00 H new ATOM 774 N ARG A 53 -13.444 2.453 -3.471 1.00 0.00 N ATOM 775 CA ARG A 53 -14.670 1.753 -3.964 1.00 0.00 C ATOM 776 C ARG A 53 -15.688 1.588 -2.831 1.00 0.00 C ATOM 777 O ARG A 53 -15.334 1.338 -1.696 1.00 0.00 O ATOM 778 CB ARG A 53 -14.184 0.387 -4.451 1.00 0.00 C ATOM 779 CG ARG A 53 -13.771 0.483 -5.924 1.00 0.00 C ATOM 780 CD ARG A 53 -14.559 -0.541 -6.751 1.00 0.00 C ATOM 781 NE ARG A 53 -13.524 -1.407 -7.388 1.00 0.00 N ATOM 782 CZ ARG A 53 -13.075 -2.460 -6.759 1.00 0.00 C ATOM 783 NH1 ARG A 53 -12.086 -2.337 -5.915 1.00 0.00 N ATOM 784 NH2 ARG A 53 -13.613 -3.631 -6.976 1.00 0.00 N ATOM 0 H ARG A 53 -12.902 1.940 -2.776 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.168 2.314 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.340 0.054 -3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.974 -0.355 -4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.958 1.489 -6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.701 0.300 -6.024 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -15.228 -1.126 -6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.178 -0.049 -7.502 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.167 -1.176 -8.315 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.668 -1.422 -5.749 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.732 -3.156 -5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.384 -3.723 -7.637 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.262 -4.453 -6.484 1.00 0.00 H new ATOM 798 N CYS A 54 -16.952 1.744 -3.147 1.00 0.00 N ATOM 799 CA CYS A 54 -18.044 1.622 -2.123 1.00 0.00 C ATOM 800 C CYS A 54 -17.911 2.766 -1.118 1.00 0.00 C ATOM 801 O CYS A 54 -17.812 2.561 0.078 1.00 0.00 O ATOM 802 CB CYS A 54 -17.862 0.255 -1.443 1.00 0.00 C ATOM 803 SG CYS A 54 -17.796 -1.055 -2.694 1.00 0.00 S ATOM 0 H CYS A 54 -17.281 1.955 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.037 1.685 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.946 0.252 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.686 0.070 -0.754 1.00 0.00 H new ATOM 808 N CYS A 55 -17.888 3.973 -1.614 1.00 0.00 N ATOM 809 CA CYS A 55 -17.737 5.160 -0.730 1.00 0.00 C ATOM 810 C CYS A 55 -19.076 5.886 -0.517 1.00 0.00 C ATOM 811 O CYS A 55 -19.137 6.876 0.188 1.00 0.00 O ATOM 812 CB CYS A 55 -16.752 6.055 -1.483 1.00 0.00 C ATOM 813 SG CYS A 55 -15.093 5.334 -1.402 1.00 0.00 S ATOM 0 H CYS A 55 -17.969 4.188 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.392 4.887 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.063 6.162 -2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.747 7.054 -1.048 1.00 0.00 H new ATOM 818 N HIS A 56 -20.148 5.415 -1.115 1.00 0.00 N ATOM 819 CA HIS A 56 -21.463 6.093 -0.934 1.00 0.00 C ATOM 820 C HIS A 56 -22.581 5.059 -0.717 1.00 0.00 C ATOM 821 O HIS A 56 -23.612 5.101 -1.365 1.00 0.00 O ATOM 822 CB HIS A 56 -21.682 6.872 -2.234 1.00 0.00 C ATOM 823 CG HIS A 56 -22.611 8.027 -1.978 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.934 7.843 -1.606 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.422 9.386 -2.030 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.484 9.060 -1.448 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.606 10.036 -1.694 1.00 0.00 N ATOM 0 H HIS A 56 -20.164 4.592 -1.718 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.476 6.744 -0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.729 7.237 -2.617 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.102 6.216 -2.997 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -24.405 6.947 -1.476 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -21.496 9.876 -2.292 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.511 9.228 -1.158 1.00 0.00 H new ATOM 835 N VAL A 57 -22.390 4.136 0.191 1.00 0.00 N ATOM 836 CA VAL A 57 -23.447 3.108 0.451 1.00 0.00 C ATOM 837 C VAL A 57 -24.327 3.538 1.634 1.00 0.00 C ATOM 838 O VAL A 57 -23.838 4.015 2.642 1.00 0.00 O ATOM 839 CB VAL A 57 -22.687 1.818 0.781 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.678 0.718 1.176 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.899 1.367 -0.450 1.00 0.00 C ATOM 0 H VAL A 57 -21.550 4.048 0.763 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.109 2.976 -0.404 1.00 0.00 H new ATOM 0 HB VAL A 57 -22.005 2.004 1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -23.133 -0.196 1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -24.245 1.036 2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.363 0.531 0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.357 0.450 -0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -22.587 1.184 -1.275 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.191 2.145 -0.734 1.00 0.00 H new