USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 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 :FLIP amide:sc= -0.0684 F(o=-1,f=-0.068) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -74:sc= 0.851 USER MOD Single : A 53 ASN :FLIP amide:sc= -2.41 F(o=-9!,f=-2.4) USER MOD Single : A 54 GLN : amide:sc= -0.036 K(o=-0.036,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 37.115 -14.212 9.223 1.00 1.00 N ATOM 590 CA GLU A 39 38.045 -14.879 10.141 1.00 1.00 C ATOM 591 C GLU A 39 39.501 -14.732 9.667 1.00 1.00 C ATOM 592 O GLU A 39 40.281 -15.683 9.752 1.00 1.00 O ATOM 593 CB GLU A 39 37.679 -16.364 10.255 1.00 1.00 C ATOM 594 CG GLU A 39 36.293 -16.494 10.894 1.00 1.00 C ATOM 595 CD GLU A 39 36.378 -16.201 12.388 1.00 1.00 C ATOM 596 OE1 GLU A 39 37.164 -16.851 13.056 1.00 1.00 O ATOM 597 OE2 GLU A 39 35.654 -15.329 12.843 1.00 1.00 O ATOM 0 HA GLU A 39 37.961 -14.404 11.118 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.683 -16.828 9.269 1.00 1.00 H new ATOM 0 HB3 GLU A 39 38.421 -16.888 10.857 1.00 1.00 H new ATOM 0 HG2 GLU A 39 35.598 -15.802 10.418 1.00 1.00 H new ATOM 0 HG3 GLU A 39 35.902 -17.499 10.734 1.00 1.00 H new ATOM 604 N PRO A 40 39.887 -13.567 9.184 1.00 1.00 N ATOM 605 CA PRO A 40 41.286 -13.309 8.706 1.00 1.00 C ATOM 606 C PRO A 40 42.289 -13.253 9.858 1.00 1.00 C ATOM 607 O PRO A 40 43.310 -12.572 9.776 1.00 1.00 O ATOM 608 CB PRO A 40 41.182 -11.944 8.006 1.00 1.00 C ATOM 609 CG PRO A 40 40.024 -11.262 8.657 1.00 1.00 C ATOM 610 CD PRO A 40 39.037 -12.369 9.032 1.00 1.00 C ATOM 0 HA PRO A 40 41.649 -14.104 8.054 1.00 1.00 H new ATOM 0 HB2 PRO A 40 42.099 -11.367 8.128 1.00 1.00 H new ATOM 0 HB3 PRO A 40 41.019 -12.061 6.935 1.00 1.00 H new ATOM 0 HG2 PRO A 40 40.344 -10.709 9.540 1.00 1.00 H new ATOM 0 HG3 PRO A 40 39.564 -10.543 7.980 1.00 1.00 H new ATOM 0 HD2 PRO A 40 38.507 -12.136 9.955 1.00 1.00 H new ATOM 0 HD3 PRO A 40 38.282 -12.510 8.258 1.00 1.00 H new ATOM 618 N ILE A 41 41.970 -13.951 10.938 1.00 1.00 N ATOM 619 CA ILE A 41 42.814 -13.968 12.123 1.00 1.00 C ATOM 620 C ILE A 41 42.756 -15.340 12.809 1.00 1.00 C ATOM 621 O ILE A 41 42.707 -15.435 14.037 1.00 1.00 O ATOM 622 CB ILE A 41 42.362 -12.847 13.093 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.890 -12.460 12.843 1.00 1.00 C ATOM 624 CG2 ILE A 41 43.234 -11.601 12.900 1.00 1.00 C ATOM 625 CD1 ILE A 41 39.962 -13.653 13.116 1.00 1.00 C ATOM 0 H ILE A 41 41.125 -14.517 11.018 1.00 1.00 H new ATOM 0 HA ILE A 41 43.848 -13.787 11.829 1.00 1.00 H new ATOM 0 HB ILE A 41 42.466 -13.226 14.110 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.614 -11.624 13.486 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.767 -12.125 11.813 1.00 1.00 H new ATOM 0 HG21 ILE A 41 42.908 -10.819 13.586 1.00 1.00 H new ATOM 0 HG22 ILE A 41 44.275 -11.851 13.103 1.00 1.00 H new ATOM 0 HG23 ILE A 41 43.139 -11.246 11.874 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.928 -13.359 12.934 1.00 1.00 H new ATOM 0 HD12 ILE A 41 40.226 -14.478 12.455 1.00 1.00 H new ATOM 0 HD13 ILE A 41 40.072 -13.969 14.153 1.00 1.00 H new ATOM 637 N ARG A 42 42.769 -16.402 12.010 1.00 1.00 N ATOM 638 CA ARG A 42 42.726 -17.769 12.555 1.00 1.00 C ATOM 639 C ARG A 42 44.017 -18.522 12.237 1.00 1.00 C ATOM 640 O ARG A 42 43.996 -19.489 11.483 1.00 1.00 O ATOM 641 CB ARG A 42 41.538 -18.537 11.961 1.00 1.00 C ATOM 642 CG ARG A 42 41.327 -19.857 12.725 1.00 1.00 C ATOM 643 CD ARG A 42 40.869 -19.582 14.168 1.00 1.00 C ATOM 644 NE ARG A 42 40.070 -20.695 14.661 1.00 1.00 N ATOM 645 CZ ARG A 42 39.837 -20.842 15.961 1.00 1.00 C ATOM 646 NH1 ARG A 42 40.323 -19.979 16.813 1.00 1.00 N ATOM 647 NH2 ARG A 42 39.126 -21.848 16.387 1.00 1.00 N ATOM 0 H ARG A 42 42.808 -16.352 10.992 1.00 1.00 H new ATOM 0 HA ARG A 42 42.614 -17.696 13.637 1.00 1.00 H new ATOM 0 HB2 ARG A 42 40.636 -17.927 12.017 1.00 1.00 H new ATOM 0 HB3 ARG A 42 41.719 -18.743 10.906 1.00 1.00 H new ATOM 0 HG2 ARG A 42 40.583 -20.465 12.211 1.00 1.00 H new ATOM 0 HG3 ARG A 42 42.254 -20.429 12.735 1.00 1.00 H new ATOM 0 HD2 ARG A 42 41.737 -19.434 14.811 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.286 -18.662 14.203 1.00 1.00 H new ATOM 0 HE ARG A 42 39.684 -21.370 14.001 1.00 1.00 H new ATOM 0 HH11 ARG A 42 40.881 -19.193 16.480 1.00 1.00 H new ATOM 0 HH12 ARG A 42 40.144 -20.092 17.811 1.00 1.00 H new ATOM 0 HH21 ARG A 42 38.748 -22.523 15.722 1.00 1.00 H new ATOM 0 HH22 ARG A 42 38.948 -21.960 17.385 1.00 1.00 H new ATOM 661 N LYS A 43 45.137 -18.073 12.817 1.00 1.00 N ATOM 662 CA LYS A 43 46.431 -18.718 12.594 1.00 1.00 C ATOM 663 C LYS A 43 47.559 -17.863 13.211 1.00 1.00 C ATOM 664 O LYS A 43 47.441 -16.643 13.297 1.00 1.00 O ATOM 665 CB LYS A 43 46.665 -18.928 11.069 1.00 1.00 C ATOM 666 CG LYS A 43 46.623 -20.425 10.704 1.00 1.00 C ATOM 667 CD LYS A 43 47.928 -21.100 11.133 1.00 1.00 C ATOM 668 CE LYS A 43 47.872 -22.594 10.819 1.00 1.00 C ATOM 669 NZ LYS A 43 49.154 -23.232 11.235 1.00 1.00 N ATOM 0 H LYS A 43 45.170 -17.268 13.442 1.00 1.00 H new ATOM 0 HA LYS A 43 46.435 -19.694 13.079 1.00 1.00 H new ATOM 0 HB2 LYS A 43 45.904 -18.391 10.503 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.630 -18.508 10.784 1.00 1.00 H new ATOM 0 HG2 LYS A 43 45.776 -20.905 11.195 1.00 1.00 H new ATOM 0 HG3 LYS A 43 46.478 -20.543 9.630 1.00 1.00 H new ATOM 0 HD2 LYS A 43 48.771 -20.643 10.615 1.00 1.00 H new ATOM 0 HD3 LYS A 43 48.091 -20.950 12.200 1.00 1.00 H new ATOM 0 HE2 LYS A 43 47.035 -23.057 11.343 1.00 1.00 H new ATOM 0 HE3 LYS A 43 47.705 -22.748 9.753 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 49.120 -24.250 11.023 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 49.943 -22.796 10.716 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 49.294 -23.096 12.256 1.00 1.00 H new ATOM 683 N GLY A 44 48.642 -18.516 13.641 1.00 1.00 N ATOM 684 CA GLY A 44 49.776 -17.808 14.255 1.00 1.00 C ATOM 685 C GLY A 44 50.437 -16.838 13.279 1.00 1.00 C ATOM 686 O GLY A 44 50.232 -15.628 13.359 1.00 1.00 O ATOM 0 H GLY A 44 48.760 -19.527 13.577 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.431 -17.261 15.132 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.513 -18.533 14.601 1.00 1.00 H new ATOM 690 N GLN A 45 51.236 -17.383 12.366 1.00 1.00 N ATOM 691 CA GLN A 45 51.938 -16.557 11.375 1.00 1.00 C ATOM 692 C GLN A 45 52.910 -15.610 12.067 1.00 1.00 C ATOM 693 O GLN A 45 52.677 -14.405 12.149 1.00 1.00 O ATOM 694 CB GLN A 45 50.913 -15.755 10.571 1.00 1.00 C ATOM 695 CG GLN A 45 51.536 -15.254 9.268 1.00 1.00 C ATOM 696 CD GLN A 45 50.679 -14.140 8.672 1.00 1.00 C ATOM 697 OE1 GLN A 45 50.161 -13.236 9.461 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 50.477 -14.090 7.459 1.00 1.00 N flip ATOM 0 H GLN A 45 51.416 -18.384 12.288 1.00 1.00 H new ATOM 0 HA GLN A 45 52.504 -17.205 10.705 1.00 1.00 H new ATOM 0 HB2 GLN A 45 50.045 -16.377 10.352 1.00 1.00 H new ATOM 0 HB3 GLN A 45 50.558 -14.910 11.161 1.00 1.00 H new ATOM 0 HG2 GLN A 45 52.545 -14.887 9.456 1.00 1.00 H new ATOM 0 HG3 GLN A 45 51.623 -16.076 8.558 1.00 1.00 H new ATOM 0 HE21 GLN A 45 50.882 -14.797 6.845 1.00 1.00 H new ATOM 0 HE22 GLN A 45 49.904 -13.342 7.068 1.00 1.00 H new ATOM 707 N ARG A 46 54.003 -16.176 12.559 1.00 1.00 N ATOM 708 CA ARG A 46 55.026 -15.398 13.247 1.00 1.00 C ATOM 709 C ARG A 46 56.379 -16.104 13.162 1.00 1.00 C ATOM 710 O ARG A 46 57.420 -15.509 13.439 1.00 1.00 O ATOM 711 CB ARG A 46 54.628 -15.192 14.712 1.00 1.00 C ATOM 712 CG ARG A 46 54.023 -16.484 15.268 1.00 1.00 C ATOM 713 CD ARG A 46 53.668 -16.283 16.741 1.00 1.00 C ATOM 714 NE ARG A 46 53.083 -17.499 17.293 1.00 1.00 N ATOM 715 CZ ARG A 46 52.416 -17.479 18.441 1.00 1.00 C ATOM 716 NH1 ARG A 46 52.271 -16.358 19.094 1.00 1.00 N ATOM 717 NH2 ARG A 46 51.903 -18.581 18.919 1.00 1.00 N ATOM 0 H ARG A 46 54.205 -17.174 12.495 1.00 1.00 H new ATOM 0 HA ARG A 46 55.112 -14.425 12.763 1.00 1.00 H new ATOM 0 HB2 ARG A 46 55.500 -14.905 15.299 1.00 1.00 H new ATOM 0 HB3 ARG A 46 53.908 -14.378 14.792 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.132 -16.755 14.701 1.00 1.00 H new ATOM 0 HG3 ARG A 46 54.731 -17.306 15.162 1.00 1.00 H new ATOM 0 HD2 ARG A 46 54.562 -16.014 17.304 1.00 1.00 H new ATOM 0 HD3 ARG A 46 52.966 -15.455 16.843 1.00 1.00 H new ATOM 0 HE ARG A 46 53.188 -18.380 16.789 1.00 1.00 H new ATOM 0 HH11 ARG A 46 52.670 -15.496 18.722 1.00 1.00 H new ATOM 0 HH12 ARG A 46 51.758 -16.344 19.976 1.00 1.00 H new ATOM 0 HH21 ARG A 46 52.015 -19.458 18.410 1.00 1.00 H new ATOM 0 HH22 ARG A 46 51.391 -18.565 19.801 1.00 1.00 H new ATOM 731 N ASP A 47 56.354 -17.373 12.767 1.00 1.00 N ATOM 732 CA ASP A 47 57.579 -18.147 12.636 1.00 1.00 C ATOM 733 C ASP A 47 58.359 -17.682 11.420 1.00 1.00 C ATOM 734 O ASP A 47 59.469 -18.151 11.168 1.00 1.00 O ATOM 735 CB ASP A 47 57.257 -19.631 12.477 1.00 1.00 C ATOM 736 CG ASP A 47 56.299 -19.824 11.307 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.077 -18.866 10.585 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.797 -20.926 11.153 1.00 1.00 O ATOM 0 H ASP A 47 55.502 -17.883 12.534 1.00 1.00 H new ATOM 0 HA ASP A 47 58.174 -17.999 13.537 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.173 -20.196 12.307 1.00 1.00 H new ATOM 0 HB3 ASP A 47 56.810 -20.017 13.393 1.00 1.00 H new ATOM 743 N LEU A 48 57.773 -16.760 10.668 1.00 1.00 N ATOM 744 CA LEU A 48 58.444 -16.255 9.471 1.00 1.00 C ATOM 745 C LEU A 48 59.850 -15.761 9.852 1.00 1.00 C ATOM 746 O LEU A 48 60.781 -15.806 9.049 1.00 1.00 O ATOM 747 CB LEU A 48 57.625 -15.105 8.834 1.00 1.00 C ATOM 748 CG LEU A 48 57.795 -15.097 7.304 1.00 1.00 C ATOM 749 CD1 LEU A 48 57.030 -13.910 6.720 1.00 1.00 C ATOM 750 CD2 LEU A 48 59.278 -14.980 6.929 1.00 1.00 C ATOM 0 H LEU A 48 56.857 -16.353 10.856 1.00 1.00 H new ATOM 0 HA LEU A 48 58.526 -17.058 8.739 1.00 1.00 H new ATOM 0 HB2 LEU A 48 56.571 -15.219 9.087 1.00 1.00 H new ATOM 0 HB3 LEU A 48 57.950 -14.149 9.246 1.00 1.00 H new ATOM 0 HG LEU A 48 57.403 -16.030 6.900 1.00 1.00 H new ATOM 0 HD11 LEU A 48 57.147 -13.899 5.636 1.00 1.00 H new ATOM 0 HD12 LEU A 48 55.973 -14.000 6.970 1.00 1.00 H new ATOM 0 HD13 LEU A 48 57.424 -12.983 7.137 1.00 1.00 H new ATOM 0 HD21 LEU A 48 59.380 -14.976 5.844 1.00 1.00 H new ATOM 0 HD22 LEU A 48 59.684 -14.053 7.335 1.00 1.00 H new ATOM 0 HD23 LEU A 48 59.826 -15.827 7.341 1.00 1.00 H new ATOM 762 N TYR A 49 59.993 -15.302 11.092 1.00 1.00 N ATOM 763 CA TYR A 49 61.288 -14.803 11.571 1.00 1.00 C ATOM 764 C TYR A 49 62.360 -15.895 11.484 1.00 1.00 C ATOM 765 O TYR A 49 63.523 -15.610 11.202 1.00 1.00 O ATOM 766 CB TYR A 49 61.177 -14.289 13.020 1.00 1.00 C ATOM 767 CG TYR A 49 62.492 -13.679 13.453 1.00 1.00 C ATOM 768 CD1 TYR A 49 63.494 -14.488 14.004 1.00 1.00 C ATOM 769 CD2 TYR A 49 62.709 -12.303 13.306 1.00 1.00 C ATOM 770 CE1 TYR A 49 64.708 -13.922 14.410 1.00 1.00 C ATOM 771 CE2 TYR A 49 63.924 -11.736 13.713 1.00 1.00 C ATOM 772 CZ TYR A 49 64.924 -12.546 14.263 1.00 1.00 C ATOM 773 OH TYR A 49 66.123 -11.989 14.664 1.00 1.00 O ATOM 0 H TYR A 49 59.241 -15.263 11.780 1.00 1.00 H new ATOM 0 HA TYR A 49 61.582 -13.973 10.928 1.00 1.00 H new ATOM 0 HB2 TYR A 49 60.381 -13.548 13.092 1.00 1.00 H new ATOM 0 HB3 TYR A 49 60.910 -15.109 13.686 1.00 1.00 H new ATOM 0 HD1 TYR A 49 63.330 -15.550 14.116 1.00 1.00 H new ATOM 0 HD2 TYR A 49 61.939 -11.678 12.878 1.00 1.00 H new ATOM 0 HE1 TYR A 49 65.479 -14.547 14.837 1.00 1.00 H new ATOM 0 HE2 TYR A 49 64.089 -10.674 13.602 1.00 1.00 H new ATOM 0 HH TYR A 49 66.110 -11.024 14.491 1.00 1.00 H new ATOM 783 N SER A 50 61.973 -17.140 11.746 1.00 1.00 N ATOM 784 CA SER A 50 62.920 -18.256 11.698 1.00 1.00 C ATOM 785 C SER A 50 63.337 -18.577 10.267 1.00 1.00 C ATOM 786 O SER A 50 64.488 -18.918 10.008 1.00 1.00 O ATOM 787 CB SER A 50 62.290 -19.496 12.328 1.00 1.00 C ATOM 788 OG SER A 50 61.104 -19.825 11.618 1.00 1.00 O ATOM 0 H SER A 50 61.019 -17.403 11.992 1.00 1.00 H new ATOM 0 HA SER A 50 63.809 -17.961 12.256 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.990 -20.331 12.298 1.00 1.00 H new ATOM 0 HB3 SER A 50 62.061 -19.310 13.377 1.00 1.00 H new ATOM 0 HG SER A 50 60.400 -19.181 11.841 1.00 1.00 H new ATOM 794 N GLY A 51 62.393 -18.480 9.343 1.00 1.00 N ATOM 795 CA GLY A 51 62.677 -18.778 7.933 1.00 1.00 C ATOM 796 C GLY A 51 63.430 -17.628 7.278 1.00 1.00 C ATOM 797 O GLY A 51 63.728 -17.669 6.084 1.00 1.00 O ATOM 0 H GLY A 51 61.431 -18.201 9.533 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.266 -19.692 7.861 1.00 1.00 H new ATOM 0 HA3 GLY A 51 61.744 -18.958 7.400 1.00 1.00 H new ATOM 801 N LEU A 52 63.730 -16.606 8.066 1.00 1.00 N ATOM 802 CA LEU A 52 64.450 -15.443 7.546 1.00 1.00 C ATOM 803 C LEU A 52 65.851 -15.859 7.092 1.00 1.00 C ATOM 804 O LEU A 52 66.337 -15.418 6.050 1.00 1.00 O ATOM 805 CB LEU A 52 64.538 -14.328 8.618 1.00 1.00 C ATOM 806 CG LEU A 52 64.603 -12.934 7.960 1.00 1.00 C ATOM 807 CD1 LEU A 52 65.757 -12.869 6.948 1.00 1.00 C ATOM 808 CD2 LEU A 52 63.263 -12.613 7.252 1.00 1.00 C ATOM 0 H LEU A 52 63.492 -16.554 9.056 1.00 1.00 H new ATOM 0 HA LEU A 52 63.903 -15.048 6.690 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.672 -14.383 9.277 1.00 1.00 H new ATOM 0 HB3 LEU A 52 65.421 -14.483 9.238 1.00 1.00 H new ATOM 0 HG LEU A 52 64.780 -12.194 8.740 1.00 1.00 H new ATOM 0 HD11 LEU A 52 65.787 -11.879 6.494 1.00 1.00 H new ATOM 0 HD12 LEU A 52 66.700 -13.063 7.459 1.00 1.00 H new ATOM 0 HD13 LEU A 52 65.603 -13.619 6.172 1.00 1.00 H new ATOM 0 HD21 LEU A 52 63.322 -11.627 6.792 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.069 -13.361 6.483 1.00 1.00 H new ATOM 0 HD23 LEU A 52 62.454 -12.625 7.982 1.00 1.00 H new ATOM 820 N ASN A 53 66.494 -16.718 7.878 1.00 1.00 N ATOM 821 CA ASN A 53 67.843 -17.183 7.535 1.00 1.00 C ATOM 822 C ASN A 53 67.769 -18.358 6.572 1.00 1.00 C ATOM 823 O ASN A 53 68.385 -19.399 6.795 1.00 1.00 O ATOM 824 CB ASN A 53 68.619 -17.601 8.793 1.00 1.00 C ATOM 825 CG ASN A 53 67.940 -18.797 9.443 1.00 1.00 C ATOM 826 OD1 ASN A 53 66.707 -19.074 9.130 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 68.549 -19.499 10.250 1.00 1.00 N flip ATOM 0 H ASN A 53 66.115 -17.103 8.743 1.00 1.00 H new ATOM 0 HA ASN A 53 68.369 -16.356 7.058 1.00 1.00 H new ATOM 0 HB2 ASN A 53 69.647 -17.853 8.531 1.00 1.00 H new ATOM 0 HB3 ASN A 53 68.664 -16.770 9.497 1.00 1.00 H new ATOM 0 HD21 ASN A 53 69.515 -19.277 10.492 1.00 1.00 H new ATOM 0 HD22 ASN A 53 68.088 -20.302 10.677 1.00 1.00 H new ATOM 834 N GLN A 54 67.008 -18.176 5.498 1.00 1.00 N ATOM 835 CA GLN A 54 66.853 -19.230 4.498 1.00 1.00 C ATOM 836 C GLN A 54 68.189 -19.523 3.812 1.00 1.00 C ATOM 837 O GLN A 54 68.531 -20.684 3.587 1.00 1.00 O ATOM 838 CB GLN A 54 65.812 -18.816 3.443 1.00 1.00 C ATOM 839 CG GLN A 54 65.980 -17.330 3.117 1.00 1.00 C ATOM 840 CD GLN A 54 65.149 -16.965 1.893 1.00 1.00 C ATOM 841 OE1 GLN A 54 64.840 -17.831 1.074 1.00 1.00 O ATOM 842 NE2 GLN A 54 64.771 -15.729 1.713 1.00 1.00 N ATOM 0 H GLN A 54 66.493 -17.319 5.297 1.00 1.00 H new ATOM 0 HA GLN A 54 66.511 -20.132 5.006 1.00 1.00 H new ATOM 0 HB2 GLN A 54 65.936 -19.414 2.540 1.00 1.00 H new ATOM 0 HB3 GLN A 54 64.805 -19.006 3.815 1.00 1.00 H new ATOM 0 HG2 GLN A 54 65.671 -16.725 3.970 1.00 1.00 H new ATOM 0 HG3 GLN A 54 67.031 -17.107 2.932 1.00 1.00 H new ATOM 0 HE21 GLN A 54 65.028 -15.013 2.393 1.00 1.00 H new ATOM 0 HE22 GLN A 54 64.219 -15.479 0.893 1.00 1.00 H new ATOM 851 N ARG A 55 68.932 -18.465 3.475 1.00 1.00 N ATOM 852 CA ARG A 55 70.226 -18.627 2.799 1.00 1.00 C ATOM 853 C ARG A 55 70.811 -17.273 2.379 1.00 1.00 C ATOM 854 O ARG A 55 70.569 -16.823 1.260 1.00 1.00 O ATOM 855 CB ARG A 55 70.072 -19.502 1.539 1.00 1.00 C ATOM 856 CG ARG A 55 68.775 -19.140 0.793 1.00 1.00 C ATOM 857 CD ARG A 55 68.865 -19.633 -0.651 1.00 1.00 C ATOM 858 NE ARG A 55 69.216 -21.047 -0.673 1.00 1.00 N ATOM 859 CZ ARG A 55 69.462 -21.676 -1.816 1.00 1.00 C ATOM 860 NH1 ARG A 55 69.347 -21.040 -2.951 1.00 1.00 N ATOM 861 NH2 ARG A 55 69.816 -22.932 -1.804 1.00 1.00 N ATOM 0 H ARG A 55 68.666 -17.497 3.656 1.00 1.00 H new ATOM 0 HA ARG A 55 70.900 -19.106 3.509 1.00 1.00 H new ATOM 0 HB2 ARG A 55 70.930 -19.359 0.882 1.00 1.00 H new ATOM 0 HB3 ARG A 55 70.057 -20.555 1.819 1.00 1.00 H new ATOM 0 HG2 ARG A 55 67.918 -19.593 1.291 1.00 1.00 H new ATOM 0 HG3 ARG A 55 68.621 -18.061 0.812 1.00 1.00 H new ATOM 0 HD2 ARG A 55 67.912 -19.478 -1.157 1.00 1.00 H new ATOM 0 HD3 ARG A 55 69.612 -19.056 -1.195 1.00 1.00 H new ATOM 0 HE ARG A 55 69.274 -21.563 0.205 1.00 1.00 H new ATOM 0 HH11 ARG A 55 69.068 -20.059 -2.960 1.00 1.00 H new ATOM 0 HH12 ARG A 55 69.536 -21.524 -3.828 1.00 1.00 H new ATOM 0 HH21 ARG A 55 69.903 -23.429 -0.917 1.00 1.00 H new ATOM 0 HH22 ARG A 55 70.005 -23.417 -2.681 1.00 1.00 H new ATOM 875 N ALA A 56 71.595 -16.652 3.274 1.00 1.00 N ATOM 876 CA ALA A 56 72.244 -15.347 3.003 1.00 1.00 C ATOM 877 C ALA A 56 71.552 -14.592 1.865 1.00 1.00 C ATOM 878 O ALA A 56 72.091 -14.487 0.765 1.00 1.00 O ATOM 879 CB ALA A 56 73.724 -15.563 2.651 1.00 1.00 C ATOM 0 H ALA A 56 71.799 -17.031 4.199 1.00 1.00 H new ATOM 0 HA ALA A 56 72.160 -14.743 3.907 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.195 -14.600 2.453 1.00 1.00 H new ATOM 0 HB2 ALA A 56 74.229 -16.049 3.485 1.00 1.00 H new ATOM 0 HB3 ALA A 56 73.799 -16.193 1.765 1.00 1.00 H new ATOM 885 N VAL A 57 70.350 -14.088 2.164 1.00 1.00 N ATOM 886 CA VAL A 57 69.514 -13.340 1.201 1.00 1.00 C ATOM 887 C VAL A 57 69.983 -13.519 -0.244 1.00 1.00 C ATOM 888 O VAL A 57 70.910 -12.836 -0.634 1.00 1.00 O ATOM 889 CB VAL A 57 69.477 -11.842 1.562 1.00 1.00 C ATOM 890 CG1 VAL A 57 70.903 -11.267 1.660 1.00 1.00 C ATOM 891 CG2 VAL A 57 68.688 -11.086 0.485 1.00 1.00 C ATOM 892 OXT VAL A 57 69.401 -14.341 -0.936 1.00 1.00 O ATOM 0 H VAL A 57 69.922 -14.185 3.085 1.00 1.00 H new ATOM 0 HA VAL A 57 68.508 -13.754 1.271 1.00 1.00 H new ATOM 0 HB VAL A 57 68.993 -11.724 2.532 1.00 1.00 H new ATOM 0 HG11 VAL A 57 70.852 -10.209 1.916 1.00 1.00 H new ATOM 0 HG12 VAL A 57 71.458 -11.800 2.432 1.00 1.00 H new ATOM 0 HG13 VAL A 57 71.409 -11.385 0.702 1.00 1.00 H new ATOM 0 HG21 VAL A 57 68.657 -10.025 0.734 1.00 1.00 H new ATOM 0 HG22 VAL A 57 69.174 -11.218 -0.482 1.00 1.00 H new ATOM 0 HG23 VAL A 57 67.672 -11.477 0.437 1.00 1.00 H new