USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 158 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 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.441 X(o=-0.44,f=-0.18) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.0165 K(o=-0.017,f=-0.77) USER MOD Single : A 54 GLN : amide:sc= -3.45! C(o=-3.5!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 39.433 -12.989 5.730 1.00 1.00 N ATOM 590 CA GLU A 39 39.342 -13.633 7.042 1.00 1.00 C ATOM 591 C GLU A 39 40.712 -13.655 7.723 1.00 1.00 C ATOM 592 O GLU A 39 41.203 -14.712 8.114 1.00 1.00 O ATOM 593 CB GLU A 39 38.824 -15.068 6.886 1.00 1.00 C ATOM 594 CG GLU A 39 38.311 -15.581 8.234 1.00 1.00 C ATOM 595 CD GLU A 39 38.111 -17.091 8.171 1.00 1.00 C ATOM 596 OE1 GLU A 39 39.102 -17.799 8.137 1.00 1.00 O ATOM 597 OE2 GLU A 39 36.966 -17.516 8.156 1.00 1.00 O ATOM 0 HA GLU A 39 38.649 -13.062 7.660 1.00 1.00 H new ATOM 0 HB2 GLU A 39 38.024 -15.098 6.146 1.00 1.00 H new ATOM 0 HB3 GLU A 39 39.621 -15.715 6.519 1.00 1.00 H new ATOM 0 HG2 GLU A 39 39.021 -15.332 9.022 1.00 1.00 H new ATOM 0 HG3 GLU A 39 37.371 -15.091 8.486 1.00 1.00 H new ATOM 604 N PRO A 40 41.330 -12.510 7.862 1.00 1.00 N ATOM 605 CA PRO A 40 42.679 -12.387 8.504 1.00 1.00 C ATOM 606 C PRO A 40 42.651 -12.711 10.000 1.00 1.00 C ATOM 607 O PRO A 40 43.526 -12.287 10.754 1.00 1.00 O ATOM 608 CB PRO A 40 43.071 -10.920 8.257 1.00 1.00 C ATOM 609 CG PRO A 40 41.776 -10.196 8.048 1.00 1.00 C ATOM 610 CD PRO A 40 40.815 -11.204 7.415 1.00 1.00 C ATOM 0 HA PRO A 40 43.393 -13.097 8.086 1.00 1.00 H new ATOM 0 HB2 PRO A 40 43.618 -10.511 9.106 1.00 1.00 H new ATOM 0 HB3 PRO A 40 43.719 -10.827 7.385 1.00 1.00 H new ATOM 0 HG2 PRO A 40 41.382 -9.825 8.994 1.00 1.00 H new ATOM 0 HG3 PRO A 40 41.915 -9.331 7.399 1.00 1.00 H new ATOM 0 HD2 PRO A 40 39.790 -11.043 7.748 1.00 1.00 H new ATOM 0 HD3 PRO A 40 40.813 -11.126 6.328 1.00 1.00 H new ATOM 618 N ILE A 41 41.639 -13.461 10.416 1.00 1.00 N ATOM 619 CA ILE A 41 41.482 -13.848 11.819 1.00 1.00 C ATOM 620 C ILE A 41 42.021 -15.255 12.060 1.00 1.00 C ATOM 621 O ILE A 41 41.988 -15.764 13.180 1.00 1.00 O ATOM 622 CB ILE A 41 39.994 -13.781 12.214 1.00 1.00 C ATOM 623 CG1 ILE A 41 39.430 -12.363 11.918 1.00 1.00 C ATOM 624 CG2 ILE A 41 39.842 -14.106 13.713 1.00 1.00 C ATOM 625 CD1 ILE A 41 38.795 -12.321 10.519 1.00 1.00 C ATOM 0 H ILE A 41 40.908 -13.817 9.800 1.00 1.00 H new ATOM 0 HA ILE A 41 42.053 -13.153 12.435 1.00 1.00 H new ATOM 0 HB ILE A 41 39.434 -14.512 11.630 1.00 1.00 H new ATOM 0 HG12 ILE A 41 38.687 -12.096 12.670 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.230 -11.625 11.984 1.00 1.00 H new ATOM 0 HG21 ILE A 41 38.789 -14.058 13.991 1.00 1.00 H new ATOM 0 HG22 ILE A 41 40.224 -15.108 13.909 1.00 1.00 H new ATOM 0 HG23 ILE A 41 40.406 -13.382 14.301 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.405 -11.322 10.326 1.00 1.00 H new ATOM 0 HD12 ILE A 41 39.548 -12.567 9.770 1.00 1.00 H new ATOM 0 HD13 ILE A 41 37.981 -13.045 10.467 1.00 1.00 H new ATOM 637 N ARG A 42 42.525 -15.873 11.001 1.00 1.00 N ATOM 638 CA ARG A 42 43.082 -17.225 11.090 1.00 1.00 C ATOM 639 C ARG A 42 44.306 -17.348 10.189 1.00 1.00 C ATOM 640 O ARG A 42 44.232 -17.892 9.089 1.00 1.00 O ATOM 641 CB ARG A 42 42.018 -18.247 10.684 1.00 1.00 C ATOM 642 CG ARG A 42 42.568 -19.665 10.838 1.00 1.00 C ATOM 643 CD ARG A 42 41.439 -20.670 10.596 1.00 1.00 C ATOM 644 NE ARG A 42 40.912 -20.515 9.246 1.00 1.00 N ATOM 645 CZ ARG A 42 39.823 -21.166 8.851 1.00 1.00 C ATOM 646 NH1 ARG A 42 39.236 -22.008 9.658 1.00 1.00 N ATOM 647 NH2 ARG A 42 39.346 -20.970 7.653 1.00 1.00 N ATOM 0 H ARG A 42 42.562 -15.463 10.068 1.00 1.00 H new ATOM 0 HA ARG A 42 43.388 -17.420 12.118 1.00 1.00 H new ATOM 0 HB2 ARG A 42 41.129 -18.124 11.303 1.00 1.00 H new ATOM 0 HB3 ARG A 42 41.714 -18.076 9.651 1.00 1.00 H new ATOM 0 HG2 ARG A 42 43.379 -19.833 10.129 1.00 1.00 H new ATOM 0 HG3 ARG A 42 42.984 -19.800 11.836 1.00 1.00 H new ATOM 0 HD2 ARG A 42 41.809 -21.686 10.736 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.643 -20.518 11.325 1.00 1.00 H new ATOM 0 HE ARG A 42 41.389 -19.895 8.591 1.00 1.00 H new ATOM 0 HH11 ARG A 42 39.613 -22.166 10.592 1.00 1.00 H new ATOM 0 HH12 ARG A 42 38.400 -22.507 9.354 1.00 1.00 H new ATOM 0 HH21 ARG A 42 39.809 -20.317 7.020 1.00 1.00 H new ATOM 0 HH22 ARG A 42 38.510 -21.469 7.349 1.00 1.00 H new ATOM 661 N LYS A 43 45.434 -16.829 10.672 1.00 1.00 N ATOM 662 CA LYS A 43 46.683 -16.866 9.925 1.00 1.00 C ATOM 663 C LYS A 43 47.853 -17.122 10.882 1.00 1.00 C ATOM 664 O LYS A 43 47.862 -16.625 12.007 1.00 1.00 O ATOM 665 CB LYS A 43 46.872 -15.520 9.184 1.00 1.00 C ATOM 666 CG LYS A 43 46.168 -15.548 7.798 1.00 1.00 C ATOM 667 CD LYS A 43 47.184 -15.837 6.680 1.00 1.00 C ATOM 668 CE LYS A 43 47.712 -17.265 6.814 1.00 1.00 C ATOM 669 NZ LYS A 43 48.501 -17.615 5.601 1.00 1.00 N ATOM 0 H LYS A 43 45.505 -16.376 11.583 1.00 1.00 H new ATOM 0 HA LYS A 43 46.653 -17.674 9.194 1.00 1.00 H new ATOM 0 HB2 LYS A 43 46.466 -14.708 9.787 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.935 -15.318 9.053 1.00 1.00 H new ATOM 0 HG2 LYS A 43 45.389 -16.311 7.795 1.00 1.00 H new ATOM 0 HG3 LYS A 43 45.678 -14.592 7.613 1.00 1.00 H new ATOM 0 HD2 LYS A 43 46.714 -15.704 5.706 1.00 1.00 H new ATOM 0 HD3 LYS A 43 48.010 -15.128 6.735 1.00 1.00 H new ATOM 0 HE2 LYS A 43 48.335 -17.352 7.704 1.00 1.00 H new ATOM 0 HE3 LYS A 43 46.882 -17.962 6.936 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 48.861 -18.586 5.690 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 47.893 -17.547 4.760 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 49.300 -16.957 5.505 1.00 1.00 H new ATOM 683 N GLY A 44 48.831 -17.903 10.431 1.00 1.00 N ATOM 684 CA GLY A 44 49.994 -18.220 11.267 1.00 1.00 C ATOM 685 C GLY A 44 50.751 -16.961 11.686 1.00 1.00 C ATOM 686 O GLY A 44 50.782 -16.617 12.864 1.00 1.00 O ATOM 0 H GLY A 44 48.846 -18.326 9.503 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.667 -18.760 12.155 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.665 -18.883 10.720 1.00 1.00 H new ATOM 690 N GLN A 45 51.362 -16.276 10.720 1.00 1.00 N ATOM 691 CA GLN A 45 52.125 -15.053 11.026 1.00 1.00 C ATOM 692 C GLN A 45 52.990 -15.246 12.268 1.00 1.00 C ATOM 693 O GLN A 45 52.861 -14.512 13.249 1.00 1.00 O ATOM 694 CB GLN A 45 51.162 -13.890 11.264 1.00 1.00 C ATOM 695 CG GLN A 45 50.507 -13.490 9.945 1.00 1.00 C ATOM 696 CD GLN A 45 49.493 -12.376 10.188 1.00 1.00 C ATOM 697 OE1 GLN A 45 49.804 -11.388 10.853 1.00 1.00 O ATOM 698 NE2 GLN A 45 48.291 -12.478 9.691 1.00 1.00 N ATOM 0 H GLN A 45 51.349 -16.536 9.734 1.00 1.00 H new ATOM 0 HA GLN A 45 52.772 -14.835 10.177 1.00 1.00 H new ATOM 0 HB2 GLN A 45 50.400 -14.178 11.988 1.00 1.00 H new ATOM 0 HB3 GLN A 45 51.699 -13.041 11.687 1.00 1.00 H new ATOM 0 HG2 GLN A 45 51.266 -13.155 9.238 1.00 1.00 H new ATOM 0 HG3 GLN A 45 50.013 -14.352 9.497 1.00 1.00 H new ATOM 0 HE21 GLN A 45 48.035 -13.297 9.140 1.00 1.00 H new ATOM 0 HE22 GLN A 45 47.608 -11.738 9.853 1.00 1.00 H new ATOM 707 N ARG A 46 53.881 -16.229 12.205 1.00 1.00 N ATOM 708 CA ARG A 46 54.794 -16.532 13.316 1.00 1.00 C ATOM 709 C ARG A 46 56.116 -17.083 12.782 1.00 1.00 C ATOM 710 O ARG A 46 57.049 -17.328 13.546 1.00 1.00 O ATOM 711 CB ARG A 46 54.162 -17.557 14.278 1.00 1.00 C ATOM 712 CG ARG A 46 53.099 -16.872 15.145 1.00 1.00 C ATOM 713 CD ARG A 46 52.380 -17.910 16.009 1.00 1.00 C ATOM 714 NE ARG A 46 51.387 -17.248 16.852 1.00 1.00 N ATOM 715 CZ ARG A 46 50.319 -17.896 17.308 1.00 1.00 C ATOM 716 NH1 ARG A 46 50.120 -19.145 16.985 1.00 1.00 N ATOM 717 NH2 ARG A 46 49.461 -17.277 18.073 1.00 1.00 N ATOM 0 H ARG A 46 53.996 -16.837 11.394 1.00 1.00 H new ATOM 0 HA ARG A 46 54.982 -15.606 13.860 1.00 1.00 H new ATOM 0 HB2 ARG A 46 53.712 -18.372 13.711 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.932 -17.997 14.911 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.566 -16.119 15.780 1.00 1.00 H new ATOM 0 HG3 ARG A 46 52.380 -16.353 14.511 1.00 1.00 H new ATOM 0 HD2 ARG A 46 51.896 -18.652 15.375 1.00 1.00 H new ATOM 0 HD3 ARG A 46 53.101 -18.443 16.630 1.00 1.00 H new ATOM 0 HE ARG A 46 51.516 -16.266 17.096 1.00 1.00 H new ATOM 0 HH11 ARG A 46 50.785 -19.628 16.381 1.00 1.00 H new ATOM 0 HH12 ARG A 46 49.300 -19.638 17.337 1.00 1.00 H new ATOM 0 HH21 ARG A 46 49.611 -16.299 18.320 1.00 1.00 H new ATOM 0 HH22 ARG A 46 48.641 -17.772 18.424 1.00 1.00 H new ATOM 731 N ASP A 47 56.185 -17.282 11.466 1.00 1.00 N ATOM 732 CA ASP A 47 57.399 -17.812 10.843 1.00 1.00 C ATOM 733 C ASP A 47 58.419 -16.708 10.633 1.00 1.00 C ATOM 734 O ASP A 47 59.619 -16.966 10.530 1.00 1.00 O ATOM 735 CB ASP A 47 57.081 -18.465 9.493 1.00 1.00 C ATOM 736 CG ASP A 47 56.229 -19.710 9.703 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.154 -20.169 10.832 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.662 -20.187 8.734 1.00 1.00 O ATOM 0 H ASP A 47 55.424 -17.087 10.816 1.00 1.00 H new ATOM 0 HA ASP A 47 57.812 -18.564 11.515 1.00 1.00 H new ATOM 0 HB2 ASP A 47 56.554 -17.758 8.853 1.00 1.00 H new ATOM 0 HB3 ASP A 47 58.006 -18.730 8.981 1.00 1.00 H new ATOM 743 N LEU A 48 57.938 -15.474 10.573 1.00 1.00 N ATOM 744 CA LEU A 48 58.826 -14.327 10.377 1.00 1.00 C ATOM 745 C LEU A 48 59.381 -13.854 11.717 1.00 1.00 C ATOM 746 O LEU A 48 60.209 -12.942 11.765 1.00 1.00 O ATOM 747 CB LEU A 48 58.073 -13.184 9.677 1.00 1.00 C ATOM 748 CG LEU A 48 57.933 -13.487 8.171 1.00 1.00 C ATOM 749 CD1 LEU A 48 56.811 -12.629 7.579 1.00 1.00 C ATOM 750 CD2 LEU A 48 59.242 -13.165 7.426 1.00 1.00 C ATOM 0 H LEU A 48 56.949 -15.238 10.656 1.00 1.00 H new ATOM 0 HA LEU A 48 59.659 -14.634 9.744 1.00 1.00 H new ATOM 0 HB2 LEU A 48 57.087 -13.060 10.124 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.608 -12.245 9.819 1.00 1.00 H new ATOM 0 HG LEU A 48 57.705 -14.546 8.055 1.00 1.00 H new ATOM 0 HD11 LEU A 48 56.712 -12.843 6.515 1.00 1.00 H new ATOM 0 HD12 LEU A 48 55.873 -12.858 8.084 1.00 1.00 H new ATOM 0 HD13 LEU A 48 57.049 -11.574 7.716 1.00 1.00 H new ATOM 0 HD21 LEU A 48 59.121 -13.386 6.366 1.00 1.00 H new ATOM 0 HD22 LEU A 48 59.482 -12.109 7.551 1.00 1.00 H new ATOM 0 HD23 LEU A 48 60.051 -13.772 7.833 1.00 1.00 H new ATOM 762 N TYR A 49 58.928 -14.485 12.804 1.00 1.00 N ATOM 763 CA TYR A 49 59.396 -14.128 14.149 1.00 1.00 C ATOM 764 C TYR A 49 60.166 -15.286 14.788 1.00 1.00 C ATOM 765 O TYR A 49 61.164 -15.068 15.473 1.00 1.00 O ATOM 766 CB TYR A 49 58.208 -13.735 15.037 1.00 1.00 C ATOM 767 CG TYR A 49 57.534 -12.515 14.454 1.00 1.00 C ATOM 768 CD1 TYR A 49 57.985 -11.235 14.791 1.00 1.00 C ATOM 769 CD2 TYR A 49 56.456 -12.667 13.572 1.00 1.00 C ATOM 770 CE1 TYR A 49 57.361 -10.106 14.247 1.00 1.00 C ATOM 771 CE2 TYR A 49 55.831 -11.539 13.029 1.00 1.00 C ATOM 772 CZ TYR A 49 56.282 -10.259 13.366 1.00 1.00 C ATOM 773 OH TYR A 49 55.668 -9.145 12.829 1.00 1.00 O ATOM 0 H TYR A 49 58.243 -15.240 12.782 1.00 1.00 H new ATOM 0 HA TYR A 49 60.071 -13.277 14.057 1.00 1.00 H new ATOM 0 HB2 TYR A 49 57.499 -14.560 15.103 1.00 1.00 H new ATOM 0 HB3 TYR A 49 58.550 -13.527 16.051 1.00 1.00 H new ATOM 0 HD1 TYR A 49 58.815 -11.117 15.471 1.00 1.00 H new ATOM 0 HD2 TYR A 49 56.107 -13.655 13.311 1.00 1.00 H new ATOM 0 HE1 TYR A 49 57.711 -9.118 14.506 1.00 1.00 H new ATOM 0 HE2 TYR A 49 55.000 -11.657 12.349 1.00 1.00 H new ATOM 0 HH TYR A 49 54.939 -9.426 12.238 1.00 1.00 H new ATOM 783 N SER A 50 59.704 -16.513 14.557 1.00 1.00 N ATOM 784 CA SER A 50 60.372 -17.685 15.118 1.00 1.00 C ATOM 785 C SER A 50 61.783 -17.832 14.553 1.00 1.00 C ATOM 786 O SER A 50 62.734 -18.103 15.286 1.00 1.00 O ATOM 787 CB SER A 50 59.565 -18.944 14.808 1.00 1.00 C ATOM 788 OG SER A 50 60.372 -20.090 15.040 1.00 1.00 O ATOM 0 H SER A 50 58.880 -16.720 13.992 1.00 1.00 H new ATOM 0 HA SER A 50 60.441 -17.551 16.198 1.00 1.00 H new ATOM 0 HB2 SER A 50 58.673 -18.981 15.433 1.00 1.00 H new ATOM 0 HB3 SER A 50 59.227 -18.927 13.772 1.00 1.00 H new ATOM 0 HG SER A 50 59.855 -20.899 14.843 1.00 1.00 H new ATOM 794 N GLY A 51 61.903 -17.659 13.243 1.00 1.00 N ATOM 795 CA GLY A 51 63.205 -17.784 12.574 1.00 1.00 C ATOM 796 C GLY A 51 64.092 -16.573 12.843 1.00 1.00 C ATOM 797 O GLY A 51 65.310 -16.638 12.679 1.00 1.00 O ATOM 0 H GLY A 51 61.126 -17.434 12.622 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.707 -18.688 12.920 1.00 1.00 H new ATOM 0 HA3 GLY A 51 63.054 -17.894 11.500 1.00 1.00 H new ATOM 801 N LEU A 52 63.479 -15.466 13.250 1.00 1.00 N ATOM 802 CA LEU A 52 64.239 -14.242 13.530 1.00 1.00 C ATOM 803 C LEU A 52 64.784 -14.268 14.957 1.00 1.00 C ATOM 804 O LEU A 52 65.532 -13.379 15.365 1.00 1.00 O ATOM 805 CB LEU A 52 63.354 -12.997 13.332 1.00 1.00 C ATOM 806 CG LEU A 52 63.189 -12.688 11.831 1.00 1.00 C ATOM 807 CD1 LEU A 52 64.489 -12.104 11.243 1.00 1.00 C ATOM 808 CD2 LEU A 52 62.814 -13.971 11.075 1.00 1.00 C ATOM 0 H LEU A 52 62.472 -15.386 13.393 1.00 1.00 H new ATOM 0 HA LEU A 52 65.075 -14.194 12.832 1.00 1.00 H new ATOM 0 HB2 LEU A 52 62.377 -13.162 13.785 1.00 1.00 H new ATOM 0 HB3 LEU A 52 63.800 -12.141 13.839 1.00 1.00 H new ATOM 0 HG LEU A 52 62.395 -11.949 11.718 1.00 1.00 H new ATOM 0 HD11 LEU A 52 64.347 -11.894 10.183 1.00 1.00 H new ATOM 0 HD12 LEU A 52 64.742 -11.181 11.765 1.00 1.00 H new ATOM 0 HD13 LEU A 52 65.299 -12.823 11.365 1.00 1.00 H new ATOM 0 HD21 LEU A 52 62.698 -13.748 10.014 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.601 -14.714 11.206 1.00 1.00 H new ATOM 0 HD23 LEU A 52 61.876 -14.364 11.467 1.00 1.00 H new ATOM 820 N ASN A 53 64.414 -15.305 15.708 1.00 1.00 N ATOM 821 CA ASN A 53 64.877 -15.464 17.092 1.00 1.00 C ATOM 822 C ASN A 53 65.477 -16.849 17.289 1.00 1.00 C ATOM 823 O ASN A 53 65.066 -17.593 18.179 1.00 1.00 O ATOM 824 CB ASN A 53 63.715 -15.254 18.072 1.00 1.00 C ATOM 825 CG ASN A 53 63.238 -13.807 18.005 1.00 1.00 C ATOM 826 OD1 ASN A 53 64.051 -12.887 17.937 1.00 1.00 O ATOM 827 ND2 ASN A 53 61.958 -13.549 18.015 1.00 1.00 N ATOM 0 H ASN A 53 63.795 -16.049 15.384 1.00 1.00 H new ATOM 0 HA ASN A 53 65.643 -14.714 17.289 1.00 1.00 H new ATOM 0 HB2 ASN A 53 62.895 -15.929 17.828 1.00 1.00 H new ATOM 0 HB3 ASN A 53 64.034 -15.495 19.086 1.00 1.00 H new ATOM 0 HD21 ASN A 53 61.632 -12.584 17.966 1.00 1.00 H new ATOM 0 HD22 ASN A 53 61.284 -14.313 18.071 1.00 1.00 H new ATOM 834 N GLN A 54 66.462 -17.188 16.457 1.00 1.00 N ATOM 835 CA GLN A 54 67.121 -18.488 16.558 1.00 1.00 C ATOM 836 C GLN A 54 67.963 -18.559 17.831 1.00 1.00 C ATOM 837 O GLN A 54 69.011 -19.205 17.856 1.00 1.00 O ATOM 838 CB GLN A 54 68.018 -18.735 15.330 1.00 1.00 C ATOM 839 CG GLN A 54 67.378 -18.116 14.073 1.00 1.00 C ATOM 840 CD GLN A 54 67.777 -16.646 13.938 1.00 1.00 C ATOM 841 OE1 GLN A 54 67.028 -15.757 14.341 1.00 1.00 O ATOM 842 NE2 GLN A 54 68.922 -16.341 13.390 1.00 1.00 N ATOM 0 H GLN A 54 66.817 -16.587 15.713 1.00 1.00 H new ATOM 0 HA GLN A 54 66.351 -19.259 16.595 1.00 1.00 H new ATOM 0 HB2 GLN A 54 69.004 -18.301 15.497 1.00 1.00 H new ATOM 0 HB3 GLN A 54 68.162 -19.806 15.185 1.00 1.00 H new ATOM 0 HG2 GLN A 54 67.694 -18.668 13.188 1.00 1.00 H new ATOM 0 HG3 GLN A 54 66.293 -18.201 14.131 1.00 1.00 H new ATOM 0 HE21 GLN A 54 69.541 -17.080 13.057 1.00 1.00 H new ATOM 0 HE22 GLN A 54 69.198 -15.364 13.295 1.00 1.00 H new ATOM 851 N ARG A 55 67.499 -17.885 18.879 1.00 1.00 N ATOM 852 CA ARG A 55 68.215 -17.870 20.154 1.00 1.00 C ATOM 853 C ARG A 55 69.522 -17.100 20.027 1.00 1.00 C ATOM 854 O ARG A 55 70.330 -17.361 19.137 1.00 1.00 O ATOM 855 CB ARG A 55 68.512 -19.301 20.607 1.00 1.00 C ATOM 856 CG ARG A 55 68.745 -19.337 22.128 1.00 1.00 C ATOM 857 CD ARG A 55 67.428 -19.077 22.896 1.00 1.00 C ATOM 858 NE ARG A 55 67.410 -17.709 23.402 1.00 1.00 N ATOM 859 CZ ARG A 55 66.324 -17.200 23.976 1.00 1.00 C ATOM 860 NH1 ARG A 55 65.241 -17.920 24.075 1.00 1.00 N ATOM 861 NH2 ARG A 55 66.341 -15.979 24.436 1.00 1.00 N ATOM 0 H ARG A 55 66.634 -17.344 18.873 1.00 1.00 H new ATOM 0 HA ARG A 55 67.584 -17.377 20.893 1.00 1.00 H new ATOM 0 HB2 ARG A 55 67.680 -19.954 20.343 1.00 1.00 H new ATOM 0 HB3 ARG A 55 69.392 -19.680 20.087 1.00 1.00 H new ATOM 0 HG2 ARG A 55 69.152 -20.307 22.414 1.00 1.00 H new ATOM 0 HG3 ARG A 55 69.486 -18.586 22.404 1.00 1.00 H new ATOM 0 HD2 ARG A 55 66.575 -19.242 22.238 1.00 1.00 H new ATOM 0 HD3 ARG A 55 67.334 -19.781 23.723 1.00 1.00 H new ATOM 0 HE ARG A 55 68.246 -17.132 23.314 1.00 1.00 H new ATOM 0 HH11 ARG A 55 65.227 -18.873 23.712 1.00 1.00 H new ATOM 0 HH12 ARG A 55 64.408 -17.530 24.515 1.00 1.00 H new ATOM 0 HH21 ARG A 55 67.187 -15.415 24.355 1.00 1.00 H new ATOM 0 HH22 ARG A 55 65.508 -15.588 24.876 1.00 1.00 H new ATOM 875 N ALA A 56 69.716 -16.154 20.930 1.00 1.00 N ATOM 876 CA ALA A 56 70.933 -15.338 20.927 1.00 1.00 C ATOM 877 C ALA A 56 70.996 -14.500 19.658 1.00 1.00 C ATOM 878 O ALA A 56 71.885 -14.673 18.825 1.00 1.00 O ATOM 879 CB ALA A 56 72.172 -16.234 21.013 1.00 1.00 C ATOM 0 H ALA A 56 69.055 -15.928 21.673 1.00 1.00 H new ATOM 0 HA ALA A 56 70.911 -14.677 21.794 1.00 1.00 H new ATOM 0 HB1 ALA A 56 73.069 -15.615 21.010 1.00 1.00 H new ATOM 0 HB2 ALA A 56 72.136 -16.817 21.933 1.00 1.00 H new ATOM 0 HB3 ALA A 56 72.193 -16.908 20.157 1.00 1.00 H new ATOM 885 N VAL A 57 70.041 -13.595 19.522 1.00 1.00 N ATOM 886 CA VAL A 57 69.980 -12.726 18.351 1.00 1.00 C ATOM 887 C VAL A 57 71.313 -12.018 18.139 1.00 1.00 C ATOM 888 O VAL A 57 71.561 -11.044 18.831 1.00 1.00 O ATOM 889 CB VAL A 57 68.869 -11.685 18.523 1.00 1.00 C ATOM 890 CG1 VAL A 57 68.565 -11.031 17.173 1.00 1.00 C ATOM 891 CG2 VAL A 57 67.606 -12.369 19.052 1.00 1.00 C ATOM 892 OXT VAL A 57 72.068 -12.459 17.288 1.00 1.00 O ATOM 0 H VAL A 57 69.298 -13.441 20.204 1.00 1.00 H new ATOM 0 HA VAL A 57 69.765 -13.343 17.479 1.00 1.00 H new ATOM 0 HB VAL A 57 69.195 -10.923 19.231 1.00 1.00 H new ATOM 0 HG11 VAL A 57 67.775 -10.291 17.297 1.00 1.00 H new ATOM 0 HG12 VAL A 57 69.463 -10.543 16.795 1.00 1.00 H new ATOM 0 HG13 VAL A 57 68.240 -11.793 16.464 1.00 1.00 H new ATOM 0 HG21 VAL A 57 66.815 -11.629 19.174 1.00 1.00 H new ATOM 0 HG22 VAL A 57 67.282 -13.132 18.344 1.00 1.00 H new ATOM 0 HG23 VAL A 57 67.820 -12.834 20.014 1.00 1.00 H new