USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 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 121:sc= 0.00119 USER MOD Set 1.2: A 43 GLN : amide:sc= 0 X(o=0.0012,f=0) 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 140:sc= 0.96 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.05 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= -0.0358 X(o=-0.036,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.643 -5.873 -4.426 1.00 0.00 N ATOM 489 CA PRO A 33 -17.375 -5.677 -5.710 1.00 0.00 C ATOM 490 C PRO A 33 -17.852 -4.222 -5.855 1.00 0.00 C ATOM 491 O PRO A 33 -18.108 -3.542 -4.879 1.00 0.00 O ATOM 492 CB PRO A 33 -18.560 -6.635 -5.592 1.00 0.00 C ATOM 493 CG PRO A 33 -18.754 -6.820 -4.121 1.00 0.00 C ATOM 494 CD PRO A 33 -17.386 -6.740 -3.502 1.00 0.00 C ATOM 0 HA PRO A 33 -16.757 -5.872 -6.587 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.453 -6.220 -6.060 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.353 -7.584 -6.086 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.410 -6.050 -3.715 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.222 -7.781 -3.908 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.424 -6.318 -2.498 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.926 -7.724 -3.417 1.00 0.00 H new ATOM 502 N VAL A 34 -17.970 -3.746 -7.073 1.00 0.00 N ATOM 503 CA VAL A 34 -18.429 -2.335 -7.301 1.00 0.00 C ATOM 504 C VAL A 34 -19.860 -2.131 -6.776 1.00 0.00 C ATOM 505 O VAL A 34 -20.217 -1.050 -6.346 1.00 0.00 O ATOM 506 CB VAL A 34 -18.388 -2.137 -8.824 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.998 -0.780 -9.187 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.937 -2.180 -9.312 1.00 0.00 C ATOM 0 H VAL A 34 -17.768 -4.274 -7.922 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.798 -1.619 -6.775 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.959 -2.934 -9.300 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.967 -0.644 -10.268 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -20.033 -0.744 -8.847 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.429 0.015 -8.705 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.912 -2.039 -10.393 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.367 -1.386 -8.829 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.497 -3.146 -9.062 1.00 0.00 H new ATOM 518 N SER A 35 -20.677 -3.158 -6.814 1.00 0.00 N ATOM 519 CA SER A 35 -22.088 -3.027 -6.325 1.00 0.00 C ATOM 520 C SER A 35 -22.142 -2.848 -4.798 1.00 0.00 C ATOM 521 O SER A 35 -23.178 -2.511 -4.255 1.00 0.00 O ATOM 522 CB SER A 35 -22.773 -4.334 -6.733 1.00 0.00 C ATOM 523 OG SER A 35 -24.144 -4.079 -7.020 1.00 0.00 O ATOM 0 H SER A 35 -20.427 -4.083 -7.163 1.00 0.00 H new ATOM 0 HA SER A 35 -22.576 -2.150 -6.750 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.280 -4.759 -7.607 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.688 -5.068 -5.931 1.00 0.00 H new ATOM 0 HG SER A 35 -24.584 -4.914 -7.283 1.00 0.00 H new ATOM 529 N CYS A 36 -21.045 -3.078 -4.103 1.00 0.00 N ATOM 530 CA CYS A 36 -21.033 -2.931 -2.609 1.00 0.00 C ATOM 531 C CYS A 36 -22.017 -3.916 -1.962 1.00 0.00 C ATOM 532 O CYS A 36 -22.541 -3.672 -0.889 1.00 0.00 O ATOM 533 CB CYS A 36 -21.437 -1.479 -2.327 1.00 0.00 C ATOM 534 SG CYS A 36 -20.234 -0.365 -3.091 1.00 0.00 S ATOM 0 H CYS A 36 -20.155 -3.362 -4.511 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.052 -3.154 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.434 -1.283 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.481 -1.304 -1.252 1.00 0.00 H new ATOM 539 N ARG A 37 -22.267 -5.031 -2.607 1.00 0.00 N ATOM 540 CA ARG A 37 -23.211 -6.039 -2.038 1.00 0.00 C ATOM 541 C ARG A 37 -22.436 -7.256 -1.519 1.00 0.00 C ATOM 542 O ARG A 37 -21.422 -7.638 -2.074 1.00 0.00 O ATOM 543 CB ARG A 37 -24.124 -6.448 -3.201 1.00 0.00 C ATOM 544 CG ARG A 37 -24.809 -5.210 -3.792 1.00 0.00 C ATOM 545 CD ARG A 37 -25.923 -4.735 -2.854 1.00 0.00 C ATOM 546 NE ARG A 37 -27.139 -5.487 -3.279 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.228 -5.424 -2.564 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.404 -6.253 -1.569 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.141 -4.531 -2.845 1.00 0.00 N ATOM 0 H ARG A 37 -21.856 -5.285 -3.505 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.779 -5.635 -1.200 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.541 -6.953 -3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.875 -7.157 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.079 -4.414 -3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.223 -5.445 -4.773 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -25.676 -4.942 -1.813 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.076 -3.659 -2.938 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.119 -6.051 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -27.690 -6.948 -1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.255 -6.204 -1.009 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -29.001 -3.885 -3.622 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.993 -4.480 -2.287 1.00 0.00 H new ATOM 563 N GLY A 38 -22.913 -7.869 -0.463 1.00 0.00 N ATOM 564 CA GLY A 38 -22.219 -9.068 0.098 1.00 0.00 C ATOM 565 C GLY A 38 -21.095 -8.647 1.058 1.00 0.00 C ATOM 566 O GLY A 38 -20.177 -9.406 1.307 1.00 0.00 O ATOM 0 H GLY A 38 -23.757 -7.588 0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -22.937 -9.696 0.625 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -21.806 -9.667 -0.713 1.00 0.00 H new ATOM 570 N ILE A 39 -21.160 -7.455 1.608 1.00 0.00 N ATOM 571 CA ILE A 39 -20.094 -7.005 2.555 1.00 0.00 C ATOM 572 C ILE A 39 -20.716 -6.260 3.739 1.00 0.00 C ATOM 573 O ILE A 39 -21.793 -5.699 3.640 1.00 0.00 O ATOM 574 CB ILE A 39 -19.173 -6.069 1.755 1.00 0.00 C ATOM 575 CG1 ILE A 39 -19.954 -4.826 1.304 1.00 0.00 C ATOM 576 CG2 ILE A 39 -18.622 -6.807 0.530 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.075 -3.958 0.398 1.00 0.00 C ATOM 0 H ILE A 39 -21.904 -6.778 1.441 1.00 0.00 H new ATOM 0 HA ILE A 39 -19.540 -7.852 2.960 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.344 -5.758 2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -20.856 -5.126 0.771 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.274 -4.252 2.173 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -17.970 -6.140 -0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.055 -7.679 0.855 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -19.449 -7.128 -0.104 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.635 -3.078 0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.186 -3.645 0.945 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -18.777 -4.533 -0.479 1.00 0.00 H new ATOM 589 N SER A 40 -20.038 -6.247 4.854 1.00 0.00 N ATOM 590 CA SER A 40 -20.566 -5.535 6.052 1.00 0.00 C ATOM 591 C SER A 40 -20.420 -4.023 5.870 1.00 0.00 C ATOM 592 O SER A 40 -19.703 -3.559 5.001 1.00 0.00 O ATOM 593 CB SER A 40 -19.702 -6.014 7.219 1.00 0.00 C ATOM 594 OG SER A 40 -19.831 -7.421 7.357 1.00 0.00 O ATOM 0 H SER A 40 -19.135 -6.702 4.987 1.00 0.00 H new ATOM 0 HA SER A 40 -21.623 -5.741 6.218 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.659 -5.749 7.046 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.008 -5.518 8.140 1.00 0.00 H new ATOM 0 HG SER A 40 -18.951 -7.841 7.263 1.00 0.00 H new ATOM 600 N PHE A 41 -21.086 -3.255 6.691 1.00 0.00 N ATOM 601 CA PHE A 41 -20.985 -1.767 6.583 1.00 0.00 C ATOM 602 C PHE A 41 -19.529 -1.329 6.782 1.00 0.00 C ATOM 603 O PHE A 41 -18.991 -0.566 6.001 1.00 0.00 O ATOM 604 CB PHE A 41 -21.876 -1.228 7.707 1.00 0.00 C ATOM 605 CG PHE A 41 -21.910 0.282 7.661 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.647 0.939 6.667 1.00 0.00 C ATOM 607 CD2 PHE A 41 -21.204 1.025 8.614 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.676 2.338 6.627 1.00 0.00 C ATOM 609 CE2 PHE A 41 -21.234 2.423 8.574 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.969 3.080 7.581 1.00 0.00 C ATOM 0 H PHE A 41 -21.697 -3.593 7.434 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.298 -1.394 5.608 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.886 -1.626 7.604 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.498 -1.562 8.673 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.193 0.366 5.932 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.636 0.519 9.380 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.244 2.845 5.861 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.689 2.996 9.310 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.991 4.159 7.550 1.00 0.00 H new ATOM 620 N SER A 42 -18.889 -1.817 7.815 1.00 0.00 N ATOM 621 CA SER A 42 -17.461 -1.443 8.062 1.00 0.00 C ATOM 622 C SER A 42 -16.571 -1.992 6.942 1.00 0.00 C ATOM 623 O SER A 42 -15.595 -1.375 6.558 1.00 0.00 O ATOM 624 CB SER A 42 -17.096 -2.086 9.401 1.00 0.00 C ATOM 625 OG SER A 42 -16.075 -1.318 10.027 1.00 0.00 O ATOM 0 H SER A 42 -19.293 -2.458 8.498 1.00 0.00 H new ATOM 0 HA SER A 42 -17.320 -0.362 8.084 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.974 -2.138 10.044 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.754 -3.109 9.245 1.00 0.00 H new ATOM 0 HG SER A 42 -15.839 -1.726 10.886 1.00 0.00 H new ATOM 631 N GLN A 43 -16.909 -3.139 6.404 1.00 0.00 N ATOM 632 CA GLN A 43 -16.094 -3.719 5.295 1.00 0.00 C ATOM 633 C GLN A 43 -16.150 -2.790 4.079 1.00 0.00 C ATOM 634 O GLN A 43 -15.139 -2.479 3.475 1.00 0.00 O ATOM 635 CB GLN A 43 -16.758 -5.062 4.974 1.00 0.00 C ATOM 636 CG GLN A 43 -15.763 -6.200 5.197 1.00 0.00 C ATOM 637 CD GLN A 43 -16.518 -7.462 5.626 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.611 -7.758 6.801 1.00 0.00 O ATOM 639 NE2 GLN A 43 -17.068 -8.223 4.719 1.00 0.00 N ATOM 0 H GLN A 43 -17.715 -3.697 6.686 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.045 -3.841 5.565 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.635 -5.205 5.606 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.105 -5.068 3.941 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.203 -6.392 4.282 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.038 -5.919 5.961 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.992 -7.977 3.732 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.574 -9.064 4.997 1.00 0.00 H new ATOM 648 N ALA A 44 -17.331 -2.338 3.732 1.00 0.00 N ATOM 649 CA ALA A 44 -17.476 -1.416 2.564 1.00 0.00 C ATOM 650 C ALA A 44 -16.732 -0.103 2.838 1.00 0.00 C ATOM 651 O ALA A 44 -16.115 0.467 1.956 1.00 0.00 O ATOM 652 CB ALA A 44 -18.983 -1.179 2.434 1.00 0.00 C ATOM 0 H ALA A 44 -18.202 -2.569 4.209 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.055 -1.829 1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.175 -0.509 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.487 -2.130 2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.361 -0.729 3.352 1.00 0.00 H new ATOM 658 N ARG A 45 -16.774 0.367 4.063 1.00 0.00 N ATOM 659 CA ARG A 45 -16.057 1.629 4.415 1.00 0.00 C ATOM 660 C ARG A 45 -14.544 1.429 4.252 1.00 0.00 C ATOM 661 O ARG A 45 -13.840 2.294 3.764 1.00 0.00 O ATOM 662 CB ARG A 45 -16.401 1.890 5.884 1.00 0.00 C ATOM 663 CG ARG A 45 -17.709 2.678 5.974 1.00 0.00 C ATOM 664 CD ARG A 45 -18.006 3.004 7.440 1.00 0.00 C ATOM 665 NE ARG A 45 -18.015 4.494 7.515 1.00 0.00 N ATOM 666 CZ ARG A 45 -18.978 5.110 8.147 1.00 0.00 C ATOM 667 NH1 ARG A 45 -19.168 4.886 9.422 1.00 0.00 N ATOM 668 NH2 ARG A 45 -19.749 5.947 7.504 1.00 0.00 N ATOM 0 H ARG A 45 -17.276 -0.072 4.834 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.348 2.462 3.776 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.497 0.945 6.419 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.596 2.447 6.363 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -17.633 3.598 5.394 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -18.526 2.098 5.546 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.965 2.588 7.749 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.248 2.581 8.099 1.00 0.00 H new ATOM 0 HE ARG A 45 -17.269 5.032 7.073 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -18.565 4.232 9.920 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -19.919 5.366 9.918 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -19.598 6.118 6.510 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -20.501 6.429 7.996 1.00 0.00 H new ATOM 682 N SER A 46 -14.049 0.285 4.662 1.00 0.00 N ATOM 683 CA SER A 46 -12.586 -0.004 4.546 1.00 0.00 C ATOM 684 C SER A 46 -12.137 0.013 3.077 1.00 0.00 C ATOM 685 O SER A 46 -11.103 0.565 2.751 1.00 0.00 O ATOM 686 CB SER A 46 -12.408 -1.403 5.140 1.00 0.00 C ATOM 687 OG SER A 46 -11.100 -1.521 5.688 1.00 0.00 O ATOM 0 H SER A 46 -14.602 -0.466 5.075 1.00 0.00 H new ATOM 0 HA SER A 46 -11.986 0.744 5.063 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.156 -1.579 5.913 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.561 -2.159 4.370 1.00 0.00 H new ATOM 0 HG SER A 46 -11.143 -2.015 6.533 1.00 0.00 H new ATOM 693 N CYS A 47 -12.898 -0.591 2.191 1.00 0.00 N ATOM 694 CA CYS A 47 -12.496 -0.610 0.748 1.00 0.00 C ATOM 695 C CYS A 47 -12.548 0.797 0.140 1.00 0.00 C ATOM 696 O CYS A 47 -11.779 1.115 -0.748 1.00 0.00 O ATOM 697 CB CYS A 47 -13.489 -1.534 0.040 1.00 0.00 C ATOM 698 SG CYS A 47 -12.892 -1.853 -1.638 1.00 0.00 S ATOM 0 H CYS A 47 -13.774 -1.068 2.404 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.470 -0.962 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.591 -2.470 0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.477 -1.074 0.008 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.725 -2.639 -2.253 1.00 0.00 H new ATOM 703 N CYS A 48 -13.436 1.645 0.603 1.00 0.00 N ATOM 704 CA CYS A 48 -13.504 3.031 0.035 1.00 0.00 C ATOM 705 C CYS A 48 -12.155 3.735 0.217 1.00 0.00 C ATOM 706 O CYS A 48 -11.667 4.398 -0.675 1.00 0.00 O ATOM 707 CB CYS A 48 -14.592 3.751 0.829 1.00 0.00 C ATOM 708 SG CYS A 48 -14.583 5.517 0.421 1.00 0.00 S ATOM 0 H CYS A 48 -14.110 1.442 1.341 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.728 3.024 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.567 3.321 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.426 3.614 1.898 1.00 0.00 H new ATOM 713 N SER A 49 -11.548 3.586 1.366 1.00 0.00 N ATOM 714 CA SER A 49 -10.226 4.238 1.606 1.00 0.00 C ATOM 715 C SER A 49 -9.084 3.365 1.065 1.00 0.00 C ATOM 716 O SER A 49 -8.002 3.850 0.796 1.00 0.00 O ATOM 717 CB SER A 49 -10.119 4.381 3.125 1.00 0.00 C ATOM 718 OG SER A 49 -9.007 5.209 3.441 1.00 0.00 O ATOM 0 H SER A 49 -11.911 3.041 2.148 1.00 0.00 H new ATOM 0 HA SER A 49 -10.150 5.200 1.099 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.035 4.814 3.527 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.000 3.401 3.587 1.00 0.00 H new ATOM 0 HG SER A 49 -8.936 5.304 4.414 1.00 0.00 H new ATOM 724 N ARG A 50 -9.313 2.084 0.907 1.00 0.00 N ATOM 725 CA ARG A 50 -8.235 1.185 0.390 1.00 0.00 C ATOM 726 C ARG A 50 -8.133 1.271 -1.139 1.00 0.00 C ATOM 727 O ARG A 50 -7.054 1.186 -1.695 1.00 0.00 O ATOM 728 CB ARG A 50 -8.643 -0.229 0.818 1.00 0.00 C ATOM 729 CG ARG A 50 -7.570 -0.818 1.739 1.00 0.00 C ATOM 730 CD ARG A 50 -8.109 -0.906 3.171 1.00 0.00 C ATOM 731 NE ARG A 50 -8.533 -2.325 3.339 1.00 0.00 N ATOM 732 CZ ARG A 50 -8.086 -3.026 4.345 1.00 0.00 C ATOM 733 NH1 ARG A 50 -6.927 -3.625 4.258 1.00 0.00 N ATOM 734 NH2 ARG A 50 -8.798 -3.126 5.437 1.00 0.00 N ATOM 0 H ARG A 50 -10.199 1.623 1.114 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.259 1.467 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.603 -0.201 1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.771 -0.863 -0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.280 -1.808 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.675 -0.196 1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.343 -0.634 3.898 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.946 -0.224 3.320 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.173 -2.749 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.374 -3.544 3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.576 -4.173 5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.701 -2.657 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.450 -3.673 6.224 1.00 0.00 H new ATOM 748 N LEU A 51 -9.242 1.422 -1.826 1.00 0.00 N ATOM 749 CA LEU A 51 -9.189 1.493 -3.321 1.00 0.00 C ATOM 750 C LEU A 51 -10.236 2.465 -3.888 1.00 0.00 C ATOM 751 O LEU A 51 -10.565 2.405 -5.059 1.00 0.00 O ATOM 752 CB LEU A 51 -9.491 0.065 -3.783 1.00 0.00 C ATOM 753 CG LEU A 51 -8.215 -0.579 -4.328 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.255 -2.087 -4.077 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.112 -0.316 -5.833 1.00 0.00 C ATOM 0 H LEU A 51 -10.174 1.499 -1.419 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.223 1.861 -3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.880 -0.522 -2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.262 0.077 -4.553 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.349 -0.150 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.345 -2.545 -4.466 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.327 -2.276 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.121 -2.517 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.203 -0.775 -6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.978 -0.744 -6.337 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.082 0.759 -6.013 1.00 0.00 H new ATOM 767 N GLY A 52 -10.765 3.354 -3.082 1.00 0.00 N ATOM 768 CA GLY A 52 -11.792 4.313 -3.597 1.00 0.00 C ATOM 769 C GLY A 52 -13.016 3.537 -4.103 1.00 0.00 C ATOM 770 O GLY A 52 -13.679 3.950 -5.036 1.00 0.00 O ATOM 0 H GLY A 52 -10.531 3.457 -2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.088 5.003 -2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.371 4.913 -4.403 1.00 0.00 H new ATOM 774 N ARG A 53 -13.311 2.409 -3.500 1.00 0.00 N ATOM 775 CA ARG A 53 -14.482 1.599 -3.951 1.00 0.00 C ATOM 776 C ARG A 53 -15.523 1.485 -2.834 1.00 0.00 C ATOM 777 O ARG A 53 -15.189 1.292 -1.682 1.00 0.00 O ATOM 778 CB ARG A 53 -13.908 0.222 -4.285 1.00 0.00 C ATOM 779 CG ARG A 53 -13.304 0.243 -5.695 1.00 0.00 C ATOM 780 CD ARG A 53 -14.324 -0.290 -6.709 1.00 0.00 C ATOM 781 NE ARG A 53 -15.368 0.771 -6.813 1.00 0.00 N ATOM 782 CZ ARG A 53 -15.344 1.624 -7.803 1.00 0.00 C ATOM 783 NH1 ARG A 53 -15.884 1.305 -8.950 1.00 0.00 N ATOM 784 NH2 ARG A 53 -14.783 2.795 -7.645 1.00 0.00 N ATOM 0 H ARG A 53 -12.790 2.017 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.985 2.053 -4.804 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.145 -0.051 -3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.691 -0.534 -4.225 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.012 1.259 -5.960 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.400 -0.365 -5.722 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.856 -0.478 -7.676 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.755 -1.234 -6.375 1.00 0.00 H new ATOM 0 HE ARG A 53 -16.103 0.831 -6.109 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.323 0.392 -9.071 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.867 1.969 -9.724 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.364 3.043 -6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.765 3.460 -8.418 1.00 0.00 H new ATOM 798 N CYS A 54 -16.781 1.617 -3.182 1.00 0.00 N ATOM 799 CA CYS A 54 -17.889 1.534 -2.172 1.00 0.00 C ATOM 800 C CYS A 54 -17.765 2.693 -1.183 1.00 0.00 C ATOM 801 O CYS A 54 -17.745 2.511 0.020 1.00 0.00 O ATOM 802 CB CYS A 54 -17.735 0.175 -1.475 1.00 0.00 C ATOM 803 SG CYS A 54 -18.444 -1.114 -2.527 1.00 0.00 S ATOM 0 H CYS A 54 -17.094 1.782 -4.139 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.875 1.611 -2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.682 -0.032 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.237 0.189 -0.508 1.00 0.00 H new ATOM 808 N CYS A 55 -17.678 3.886 -1.702 1.00 0.00 N ATOM 809 CA CYS A 55 -17.544 5.089 -0.836 1.00 0.00 C ATOM 810 C CYS A 55 -18.919 5.694 -0.505 1.00 0.00 C ATOM 811 O CYS A 55 -19.062 6.421 0.459 1.00 0.00 O ATOM 812 CB CYS A 55 -16.704 6.058 -1.668 1.00 0.00 C ATOM 813 SG CYS A 55 -14.960 5.583 -1.563 1.00 0.00 S ATOM 0 H CYS A 55 -17.694 4.080 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.085 4.858 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.034 6.044 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.838 7.077 -1.305 1.00 0.00 H new ATOM 818 N HIS A 56 -19.932 5.395 -1.288 1.00 0.00 N ATOM 819 CA HIS A 56 -21.290 5.948 -1.008 1.00 0.00 C ATOM 820 C HIS A 56 -22.244 4.816 -0.598 1.00 0.00 C ATOM 821 O HIS A 56 -23.385 4.762 -1.024 1.00 0.00 O ATOM 822 CB HIS A 56 -21.735 6.592 -2.325 1.00 0.00 C ATOM 823 CG HIS A 56 -22.625 7.770 -2.032 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.184 8.867 -1.309 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.932 8.035 -2.357 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.210 9.734 -1.223 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.299 9.276 -1.845 1.00 0.00 N ATOM 0 H HIS A 56 -19.872 4.791 -2.108 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.288 6.668 -0.190 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.865 6.914 -2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.267 5.864 -2.937 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.577 7.380 -2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -23.159 10.685 -0.713 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -25.205 9.737 -1.927 1.00 0.00 H new ATOM 835 N VAL A 57 -21.778 3.913 0.229 1.00 0.00 N ATOM 836 CA VAL A 57 -22.641 2.776 0.680 1.00 0.00 C ATOM 837 C VAL A 57 -23.727 3.283 1.640 1.00 0.00 C ATOM 838 O VAL A 57 -23.438 3.919 2.637 1.00 0.00 O ATOM 839 CB VAL A 57 -21.693 1.809 1.403 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.496 0.670 2.038 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.694 1.222 0.402 1.00 0.00 C ATOM 0 H VAL A 57 -20.833 3.914 0.613 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.152 2.294 -0.154 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.157 2.353 2.181 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.817 -0.013 2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.206 1.081 2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.037 0.129 1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.022 0.536 0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.233 0.684 -0.377 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.114 2.028 -0.048 1.00 0.00 H new