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 Set 1.1: A 40 SER OG : rot 180:sc= 0.0419 USER MOD Set 1.2: A 43 GLN : amide:sc= -0.0781 X(o=-0.036,f=0.042) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.48 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= 0.195 K(o=0.19,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.492 -6.006 -3.973 1.00 0.00 N ATOM 489 CA PRO A 33 -17.330 -6.001 -5.203 1.00 0.00 C ATOM 490 C PRO A 33 -17.726 -4.565 -5.582 1.00 0.00 C ATOM 491 O PRO A 33 -18.044 -3.755 -4.730 1.00 0.00 O ATOM 492 CB PRO A 33 -18.556 -6.818 -4.801 1.00 0.00 C ATOM 493 CG PRO A 33 -18.635 -6.697 -3.312 1.00 0.00 C ATOM 494 CD PRO A 33 -17.225 -6.525 -2.809 1.00 0.00 C ATOM 0 HA PRO A 33 -16.817 -6.410 -6.073 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.459 -6.434 -5.276 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.453 -7.859 -5.107 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.253 -5.846 -3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.094 -7.585 -2.877 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.183 -5.831 -1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.807 -7.470 -2.463 1.00 0.00 H new ATOM 502 N VAL A 34 -17.712 -4.246 -6.854 1.00 0.00 N ATOM 503 CA VAL A 34 -18.093 -2.863 -7.292 1.00 0.00 C ATOM 504 C VAL A 34 -19.593 -2.619 -7.053 1.00 0.00 C ATOM 505 O VAL A 34 -20.018 -1.497 -6.850 1.00 0.00 O ATOM 506 CB VAL A 34 -17.760 -2.803 -8.790 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.299 -1.500 -9.391 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.241 -2.848 -8.978 1.00 0.00 C ATOM 0 H VAL A 34 -17.454 -4.882 -7.608 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.559 -2.095 -6.732 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.221 -3.654 -9.291 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.060 -1.463 -10.454 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.380 -1.459 -9.261 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.841 -0.650 -8.886 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.005 -2.805 -10.041 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.786 -1.997 -8.471 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -15.849 -3.774 -8.556 1.00 0.00 H new ATOM 518 N SER A 35 -20.391 -3.661 -7.067 1.00 0.00 N ATOM 519 CA SER A 35 -21.860 -3.494 -6.829 1.00 0.00 C ATOM 520 C SER A 35 -22.131 -3.048 -5.383 1.00 0.00 C ATOM 521 O SER A 35 -23.197 -2.546 -5.078 1.00 0.00 O ATOM 522 CB SER A 35 -22.467 -4.875 -7.086 1.00 0.00 C ATOM 523 OG SER A 35 -23.781 -4.722 -7.605 1.00 0.00 O ATOM 0 H SER A 35 -20.088 -4.621 -7.233 1.00 0.00 H new ATOM 0 HA SER A 35 -22.291 -2.730 -7.477 1.00 0.00 H new ATOM 0 HB2 SER A 35 -21.848 -5.431 -7.790 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.494 -5.451 -6.161 1.00 0.00 H new ATOM 0 HG SER A 35 -24.172 -5.605 -7.772 1.00 0.00 H new ATOM 529 N CYS A 36 -21.175 -3.232 -4.493 1.00 0.00 N ATOM 530 CA CYS A 36 -21.358 -2.827 -3.058 1.00 0.00 C ATOM 531 C CYS A 36 -22.559 -3.549 -2.426 1.00 0.00 C ATOM 532 O CYS A 36 -23.159 -3.062 -1.483 1.00 0.00 O ATOM 533 CB CYS A 36 -21.583 -1.310 -3.084 1.00 0.00 C ATOM 534 SG CYS A 36 -20.053 -0.470 -3.572 1.00 0.00 S ATOM 0 H CYS A 36 -20.269 -3.649 -4.704 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.491 -3.096 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.383 -1.064 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.901 -0.964 -2.101 1.00 0.00 H new ATOM 539 N ARG A 37 -22.907 -4.710 -2.928 1.00 0.00 N ATOM 540 CA ARG A 37 -24.058 -5.465 -2.353 1.00 0.00 C ATOM 541 C ARG A 37 -23.553 -6.697 -1.599 1.00 0.00 C ATOM 542 O ARG A 37 -22.585 -7.324 -1.990 1.00 0.00 O ATOM 543 CB ARG A 37 -24.912 -5.883 -3.550 1.00 0.00 C ATOM 544 CG ARG A 37 -25.568 -4.647 -4.172 1.00 0.00 C ATOM 545 CD ARG A 37 -26.763 -5.076 -5.028 1.00 0.00 C ATOM 546 NE ARG A 37 -27.701 -3.918 -4.990 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.938 -4.091 -4.607 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.810 -4.611 -5.430 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.303 -3.742 -3.400 1.00 0.00 N ATOM 0 H ARG A 37 -22.441 -5.165 -3.713 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.628 -4.864 -1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.294 -6.390 -4.291 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.677 -6.592 -3.234 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.896 -3.964 -3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.845 -4.108 -4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.456 -5.302 -6.049 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.231 -5.976 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.377 -2.990 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -29.525 -4.882 -6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.776 -4.746 -5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.622 -3.335 -2.759 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -30.269 -3.877 -3.100 1.00 0.00 H new ATOM 563 N GLY A 38 -24.204 -7.047 -0.520 1.00 0.00 N ATOM 564 CA GLY A 38 -23.774 -8.238 0.270 1.00 0.00 C ATOM 565 C GLY A 38 -22.458 -7.942 1.003 1.00 0.00 C ATOM 566 O GLY A 38 -21.634 -8.820 1.179 1.00 0.00 O ATOM 0 H GLY A 38 -25.019 -6.556 -0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.548 -8.504 0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.645 -9.095 -0.391 1.00 0.00 H new ATOM 570 N ILE A 39 -22.255 -6.721 1.441 1.00 0.00 N ATOM 571 CA ILE A 39 -20.994 -6.385 2.172 1.00 0.00 C ATOM 572 C ILE A 39 -21.323 -5.750 3.525 1.00 0.00 C ATOM 573 O ILE A 39 -22.376 -5.168 3.713 1.00 0.00 O ATOM 574 CB ILE A 39 -20.220 -5.392 1.287 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.948 -4.041 1.251 1.00 0.00 C ATOM 576 CG2 ILE A 39 -20.095 -5.945 -0.136 1.00 0.00 C ATOM 577 CD1 ILE A 39 -20.139 -3.044 0.416 1.00 0.00 C ATOM 0 H ILE A 39 -22.907 -5.946 1.323 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.400 -7.279 2.364 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.224 -5.252 1.707 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.944 -4.164 0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -21.080 -3.660 2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.546 -5.236 -0.755 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.561 -6.895 -0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -21.089 -6.099 -0.555 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.657 -2.085 0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -19.153 -2.912 0.861 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -20.030 -3.424 -0.600 1.00 0.00 H new ATOM 589 N SER A 40 -20.423 -5.855 4.461 1.00 0.00 N ATOM 590 CA SER A 40 -20.657 -5.258 5.806 1.00 0.00 C ATOM 591 C SER A 40 -20.275 -3.776 5.780 1.00 0.00 C ATOM 592 O SER A 40 -19.517 -3.342 4.931 1.00 0.00 O ATOM 593 CB SER A 40 -19.740 -6.027 6.767 1.00 0.00 C ATOM 594 OG SER A 40 -19.485 -7.333 6.257 1.00 0.00 O ATOM 0 H SER A 40 -19.528 -6.332 4.352 1.00 0.00 H new ATOM 0 HA SER A 40 -21.701 -5.327 6.111 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.801 -5.488 6.896 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.206 -6.096 7.750 1.00 0.00 H new ATOM 0 HG SER A 40 -18.898 -7.817 6.875 1.00 0.00 H new ATOM 600 N PHE A 41 -20.782 -2.999 6.704 1.00 0.00 N ATOM 601 CA PHE A 41 -20.430 -1.544 6.735 1.00 0.00 C ATOM 602 C PHE A 41 -18.910 -1.384 6.852 1.00 0.00 C ATOM 603 O PHE A 41 -18.312 -0.565 6.181 1.00 0.00 O ATOM 604 CB PHE A 41 -21.134 -0.980 7.973 1.00 0.00 C ATOM 605 CG PHE A 41 -21.228 0.524 7.860 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.173 1.106 7.005 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.371 1.336 8.613 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.260 2.500 6.903 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.458 2.729 8.510 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.403 3.311 7.655 1.00 0.00 C ATOM 0 H PHE A 41 -21.422 -3.307 7.436 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.741 -1.021 5.830 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.131 -1.411 8.065 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.584 -1.254 8.873 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.834 0.480 6.425 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.643 0.887 9.273 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.988 2.949 6.244 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.796 3.356 9.090 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.470 4.386 7.576 1.00 0.00 H new ATOM 620 N SER A 42 -18.282 -2.179 7.688 1.00 0.00 N ATOM 621 CA SER A 42 -16.797 -2.096 7.842 1.00 0.00 C ATOM 622 C SER A 42 -16.110 -2.558 6.550 1.00 0.00 C ATOM 623 O SER A 42 -15.078 -2.040 6.170 1.00 0.00 O ATOM 624 CB SER A 42 -16.454 -3.042 8.995 1.00 0.00 C ATOM 625 OG SER A 42 -15.231 -2.631 9.597 1.00 0.00 O ATOM 0 H SER A 42 -18.737 -2.882 8.270 1.00 0.00 H new ATOM 0 HA SER A 42 -16.462 -1.078 8.042 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.255 -3.038 9.734 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.365 -4.064 8.627 1.00 0.00 H new ATOM 0 HG SER A 42 -15.011 -3.235 10.337 1.00 0.00 H new ATOM 631 N GLN A 43 -16.686 -3.521 5.867 1.00 0.00 N ATOM 632 CA GLN A 43 -16.078 -4.010 4.592 1.00 0.00 C ATOM 633 C GLN A 43 -16.134 -2.903 3.536 1.00 0.00 C ATOM 634 O GLN A 43 -15.187 -2.687 2.801 1.00 0.00 O ATOM 635 CB GLN A 43 -16.943 -5.204 4.169 1.00 0.00 C ATOM 636 CG GLN A 43 -16.056 -6.308 3.591 1.00 0.00 C ATOM 637 CD GLN A 43 -15.429 -7.115 4.732 1.00 0.00 C ATOM 638 OE1 GLN A 43 -14.223 -7.175 4.855 1.00 0.00 O ATOM 639 NE2 GLN A 43 -16.202 -7.741 5.579 1.00 0.00 N ATOM 0 H GLN A 43 -17.551 -3.988 6.140 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.032 -4.292 4.709 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.499 -5.583 5.026 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.677 -4.889 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.645 -6.963 2.950 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.275 -5.872 2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.216 -7.692 5.477 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -15.792 -8.279 6.342 1.00 0.00 H new ATOM 648 N ALA A 44 -17.234 -2.195 3.469 1.00 0.00 N ATOM 649 CA ALA A 44 -17.366 -1.088 2.474 1.00 0.00 C ATOM 650 C ALA A 44 -16.534 0.125 2.912 1.00 0.00 C ATOM 651 O ALA A 44 -16.084 0.906 2.095 1.00 0.00 O ATOM 652 CB ALA A 44 -18.857 -0.744 2.463 1.00 0.00 C ATOM 0 H ALA A 44 -18.050 -2.338 4.064 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.006 -1.375 1.486 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.039 0.064 1.754 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.431 -1.622 2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.165 -0.428 3.460 1.00 0.00 H new ATOM 658 N ARG A 45 -16.325 0.281 4.198 1.00 0.00 N ATOM 659 CA ARG A 45 -15.519 1.434 4.698 1.00 0.00 C ATOM 660 C ARG A 45 -14.027 1.194 4.441 1.00 0.00 C ATOM 661 O ARG A 45 -13.284 2.114 4.150 1.00 0.00 O ATOM 662 CB ARG A 45 -15.794 1.495 6.206 1.00 0.00 C ATOM 663 CG ARG A 45 -16.140 2.930 6.610 1.00 0.00 C ATOM 664 CD ARG A 45 -17.646 3.161 6.451 1.00 0.00 C ATOM 665 NE ARG A 45 -17.774 4.563 5.961 1.00 0.00 N ATOM 666 CZ ARG A 45 -18.758 5.317 6.377 1.00 0.00 C ATOM 667 NH1 ARG A 45 -18.804 5.696 7.627 1.00 0.00 N ATOM 668 NH2 ARG A 45 -19.691 5.687 5.541 1.00 0.00 N ATOM 0 H ARG A 45 -16.680 -0.343 4.922 1.00 0.00 H new ATOM 0 HA ARG A 45 -15.785 2.364 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.616 0.827 6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -14.920 1.152 6.759 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.842 3.109 7.643 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -15.586 3.636 5.991 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.081 2.455 5.744 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -18.168 3.025 7.398 1.00 0.00 H new ATOM 0 HE ARG A 45 -17.092 4.935 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -18.073 5.404 8.276 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -19.571 6.284 7.954 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -19.651 5.388 4.567 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -20.460 6.275 5.863 1.00 0.00 H new ATOM 682 N SER A 46 -13.582 -0.037 4.554 1.00 0.00 N ATOM 683 CA SER A 46 -12.137 -0.340 4.326 1.00 0.00 C ATOM 684 C SER A 46 -11.773 -0.210 2.840 1.00 0.00 C ATOM 685 O SER A 46 -10.719 0.293 2.504 1.00 0.00 O ATOM 686 CB SER A 46 -11.948 -1.783 4.796 1.00 0.00 C ATOM 687 OG SER A 46 -10.582 -1.992 5.136 1.00 0.00 O ATOM 0 H SER A 46 -14.160 -0.843 4.794 1.00 0.00 H new ATOM 0 HA SER A 46 -11.494 0.356 4.865 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.584 -1.983 5.658 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.249 -2.476 4.010 1.00 0.00 H new ATOM 0 HG SER A 46 -10.458 -2.916 5.439 1.00 0.00 H new ATOM 693 N CYS A 47 -12.626 -0.665 1.949 1.00 0.00 N ATOM 694 CA CYS A 47 -12.302 -0.567 0.490 1.00 0.00 C ATOM 695 C CYS A 47 -12.431 0.874 -0.013 1.00 0.00 C ATOM 696 O CYS A 47 -11.742 1.274 -0.930 1.00 0.00 O ATOM 697 CB CYS A 47 -13.311 -1.465 -0.223 1.00 0.00 C ATOM 698 SG CYS A 47 -12.781 -1.689 -1.940 1.00 0.00 S ATOM 0 H CYS A 47 -13.524 -1.096 2.168 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.274 -0.874 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.379 -2.430 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.304 -1.017 -0.190 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.630 -2.454 -2.560 1.00 0.00 H new ATOM 703 N CYS A 48 -13.308 1.655 0.565 1.00 0.00 N ATOM 704 CA CYS A 48 -13.469 3.067 0.097 1.00 0.00 C ATOM 705 C CYS A 48 -12.194 3.875 0.372 1.00 0.00 C ATOM 706 O CYS A 48 -11.753 4.653 -0.452 1.00 0.00 O ATOM 707 CB CYS A 48 -14.634 3.633 0.908 1.00 0.00 C ATOM 708 SG CYS A 48 -14.920 5.359 0.442 1.00 0.00 S ATOM 0 H CYS A 48 -13.916 1.379 1.336 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.654 3.116 -0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.534 3.044 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.415 3.565 1.974 1.00 0.00 H new ATOM 713 N SER A 49 -11.608 3.703 1.529 1.00 0.00 N ATOM 714 CA SER A 49 -10.370 4.468 1.869 1.00 0.00 C ATOM 715 C SER A 49 -9.117 3.802 1.286 1.00 0.00 C ATOM 716 O SER A 49 -8.116 4.454 1.061 1.00 0.00 O ATOM 717 CB SER A 49 -10.316 4.462 3.398 1.00 0.00 C ATOM 718 OG SER A 49 -9.213 5.244 3.832 1.00 0.00 O ATOM 0 H SER A 49 -11.934 3.065 2.255 1.00 0.00 H new ATOM 0 HA SER A 49 -10.395 5.475 1.453 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.244 4.862 3.808 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.219 3.441 3.766 1.00 0.00 H new ATOM 0 HG SER A 49 -9.177 5.243 4.811 1.00 0.00 H new ATOM 724 N ARG A 50 -9.155 2.517 1.052 1.00 0.00 N ATOM 725 CA ARG A 50 -7.949 1.822 0.501 1.00 0.00 C ATOM 726 C ARG A 50 -7.980 1.765 -1.034 1.00 0.00 C ATOM 727 O ARG A 50 -6.945 1.690 -1.668 1.00 0.00 O ATOM 728 CB ARG A 50 -7.999 0.408 1.086 1.00 0.00 C ATOM 729 CG ARG A 50 -7.634 0.453 2.574 1.00 0.00 C ATOM 730 CD ARG A 50 -6.195 -0.034 2.768 1.00 0.00 C ATOM 731 NE ARG A 50 -6.281 -1.523 2.749 1.00 0.00 N ATOM 732 CZ ARG A 50 -5.250 -2.232 2.376 1.00 0.00 C ATOM 733 NH1 ARG A 50 -5.086 -2.532 1.114 1.00 0.00 N ATOM 734 NH2 ARG A 50 -4.385 -2.642 3.265 1.00 0.00 N ATOM 0 H ARG A 50 -9.964 1.918 1.217 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.034 2.351 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.996 -0.014 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.307 -0.242 0.551 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.738 1.470 2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.320 -0.172 3.146 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.544 0.333 1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.781 0.325 3.711 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.145 -1.987 3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.763 -2.212 0.422 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.281 -3.086 0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.515 -2.408 4.249 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.579 -3.196 2.975 1.00 0.00 H new ATOM 748 N LEU A 51 -9.146 1.782 -1.639 1.00 0.00 N ATOM 749 CA LEU A 51 -9.210 1.705 -3.136 1.00 0.00 C ATOM 750 C LEU A 51 -10.238 2.683 -3.733 1.00 0.00 C ATOM 751 O LEU A 51 -10.449 2.692 -4.932 1.00 0.00 O ATOM 752 CB LEU A 51 -9.634 0.264 -3.431 1.00 0.00 C ATOM 753 CG LEU A 51 -8.405 -0.648 -3.441 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.821 -2.072 -3.066 1.00 0.00 C ATOM 755 CD2 LEU A 51 -7.781 -0.652 -4.840 1.00 0.00 C ATOM 0 H LEU A 51 -10.048 1.845 -1.167 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.252 1.976 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.345 -0.077 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.142 0.215 -4.394 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.676 -0.280 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.945 -2.721 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.264 -2.071 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.551 -2.440 -3.787 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.906 -1.302 -4.846 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.510 -1.019 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.482 0.361 -5.108 1.00 0.00 H new ATOM 767 N GLY A 52 -10.885 3.494 -2.929 1.00 0.00 N ATOM 768 CA GLY A 52 -11.898 4.443 -3.489 1.00 0.00 C ATOM 769 C GLY A 52 -13.083 3.654 -4.072 1.00 0.00 C ATOM 770 O GLY A 52 -13.741 4.102 -4.992 1.00 0.00 O ATOM 0 H GLY A 52 -10.757 3.540 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.248 5.119 -2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.443 5.060 -4.264 1.00 0.00 H new ATOM 774 N ARG A 53 -13.355 2.479 -3.547 1.00 0.00 N ATOM 775 CA ARG A 53 -14.488 1.659 -4.073 1.00 0.00 C ATOM 776 C ARG A 53 -15.538 1.436 -2.981 1.00 0.00 C ATOM 777 O ARG A 53 -15.216 1.282 -1.819 1.00 0.00 O ATOM 778 CB ARG A 53 -13.860 0.326 -4.491 1.00 0.00 C ATOM 779 CG ARG A 53 -13.321 0.434 -5.923 1.00 0.00 C ATOM 780 CD ARG A 53 -14.483 0.355 -6.922 1.00 0.00 C ATOM 781 NE ARG A 53 -14.646 1.743 -7.447 1.00 0.00 N ATOM 782 CZ ARG A 53 -15.365 1.957 -8.518 1.00 0.00 C ATOM 783 NH1 ARG A 53 -16.665 1.827 -8.467 1.00 0.00 N ATOM 784 NH2 ARG A 53 -14.783 2.299 -9.638 1.00 0.00 N ATOM 0 H ARG A 53 -12.838 2.056 -2.776 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.994 2.149 -4.904 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.053 0.063 -3.807 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.601 -0.471 -4.430 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.784 1.374 -6.049 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.609 -0.369 -6.115 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.263 -0.347 -7.727 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.396 0.008 -6.437 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.196 2.525 -6.970 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -17.117 1.559 -7.593 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.227 1.994 -9.302 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.769 2.399 -9.676 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -15.343 2.466 -10.474 1.00 0.00 H new ATOM 798 N CYS A 54 -16.795 1.437 -3.358 1.00 0.00 N ATOM 799 CA CYS A 54 -17.911 1.245 -2.374 1.00 0.00 C ATOM 800 C CYS A 54 -17.891 2.394 -1.364 1.00 0.00 C ATOM 801 O CYS A 54 -17.862 2.197 -0.164 1.00 0.00 O ATOM 802 CB CYS A 54 -17.668 -0.111 -1.690 1.00 0.00 C ATOM 803 SG CYS A 54 -18.585 -1.421 -2.555 1.00 0.00 S ATOM 0 H CYS A 54 -17.101 1.565 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.890 1.248 -2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.603 -0.341 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -17.984 -0.063 -0.648 1.00 0.00 H new ATOM 808 N CYS A 55 -17.894 3.598 -1.867 1.00 0.00 N ATOM 809 CA CYS A 55 -17.860 4.796 -0.984 1.00 0.00 C ATOM 810 C CYS A 55 -19.272 5.376 -0.771 1.00 0.00 C ATOM 811 O CYS A 55 -19.449 6.315 -0.017 1.00 0.00 O ATOM 812 CB CYS A 55 -16.972 5.784 -1.738 1.00 0.00 C ATOM 813 SG CYS A 55 -15.239 5.297 -1.553 1.00 0.00 S ATOM 0 H CYS A 55 -17.919 3.804 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.484 4.566 0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.245 5.803 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -17.121 6.792 -1.352 1.00 0.00 H new ATOM 818 N HIS A 56 -20.275 4.825 -1.419 1.00 0.00 N ATOM 819 CA HIS A 56 -21.666 5.341 -1.245 1.00 0.00 C ATOM 820 C HIS A 56 -22.586 4.210 -0.761 1.00 0.00 C ATOM 821 O HIS A 56 -23.682 4.025 -1.259 1.00 0.00 O ATOM 822 CB HIS A 56 -22.081 5.834 -2.637 1.00 0.00 C ATOM 823 CG HIS A 56 -23.167 6.868 -2.504 1.00 0.00 C ATOM 824 ND1 HIS A 56 -24.470 6.534 -2.172 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.157 8.232 -2.655 1.00 0.00 C ATOM 826 CE1 HIS A 56 -25.185 7.672 -2.135 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.433 8.739 -2.421 1.00 0.00 N ATOM 0 H HIS A 56 -20.185 4.038 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.731 6.137 -0.503 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -21.221 6.260 -3.154 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.434 4.997 -3.240 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -24.823 5.595 -1.989 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -22.291 8.823 -2.916 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -26.239 7.718 -1.902 1.00 0.00 H new ATOM 835 N VAL A 57 -22.139 3.448 0.206 1.00 0.00 N ATOM 836 CA VAL A 57 -22.971 2.321 0.733 1.00 0.00 C ATOM 837 C VAL A 57 -23.801 2.792 1.933 1.00 0.00 C ATOM 838 O VAL A 57 -23.272 3.094 2.987 1.00 0.00 O ATOM 839 CB VAL A 57 -21.969 1.240 1.162 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.718 -0.055 1.492 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.975 0.972 0.028 1.00 0.00 C ATOM 0 H VAL A 57 -21.230 3.558 0.655 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.672 1.947 -0.013 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.429 1.586 2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.004 -0.821 1.796 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.422 0.128 2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.262 -0.395 0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.267 0.204 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.514 0.632 -0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.435 1.889 -0.207 1.00 0.00 H new