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= -0.151 X(o=-0.15,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 78:sc= 0.669 USER MOD Single : A 53 ASN : amide:sc= -5.28! K(o=-5.3!,f=-2.2) USER MOD Single : A 54 GLN : amide:sc= -0.0506 K(o=-0.051,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 36.843 -14.750 6.346 1.00 1.00 N ATOM 590 CA GLU A 39 37.852 -15.783 6.663 1.00 1.00 C ATOM 591 C GLU A 39 39.199 -15.149 7.066 1.00 1.00 C ATOM 592 O GLU A 39 39.914 -15.702 7.900 1.00 1.00 O ATOM 593 CB GLU A 39 38.080 -16.759 5.460 1.00 1.00 C ATOM 594 CG GLU A 39 37.591 -18.170 5.815 1.00 1.00 C ATOM 595 CD GLU A 39 38.503 -18.784 6.870 1.00 1.00 C ATOM 596 OE1 GLU A 39 39.675 -18.964 6.581 1.00 1.00 O ATOM 597 OE2 GLU A 39 38.018 -19.063 7.954 1.00 1.00 O ATOM 0 HA GLU A 39 37.459 -16.351 7.506 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.549 -16.394 4.581 1.00 1.00 H new ATOM 0 HB3 GLU A 39 39.139 -16.788 5.203 1.00 1.00 H new ATOM 0 HG2 GLU A 39 36.567 -18.127 6.187 1.00 1.00 H new ATOM 0 HG3 GLU A 39 37.580 -18.796 4.923 1.00 1.00 H new ATOM 604 N PRO A 40 39.570 -14.034 6.480 1.00 1.00 N ATOM 605 CA PRO A 40 40.874 -13.363 6.784 1.00 1.00 C ATOM 606 C PRO A 40 41.058 -13.045 8.264 1.00 1.00 C ATOM 607 O PRO A 40 42.151 -12.685 8.699 1.00 1.00 O ATOM 608 CB PRO A 40 40.846 -12.082 5.929 1.00 1.00 C ATOM 609 CG PRO A 40 39.851 -12.358 4.848 1.00 1.00 C ATOM 610 CD PRO A 40 38.809 -13.287 5.466 1.00 1.00 C ATOM 0 HA PRO A 40 41.717 -14.013 6.551 1.00 1.00 H new ATOM 0 HB2 PRO A 40 40.552 -11.217 6.524 1.00 1.00 H new ATOM 0 HB3 PRO A 40 41.830 -11.864 5.513 1.00 1.00 H new ATOM 0 HG2 PRO A 40 39.391 -11.435 4.495 1.00 1.00 H new ATOM 0 HG3 PRO A 40 40.329 -12.825 3.987 1.00 1.00 H new ATOM 0 HD2 PRO A 40 37.988 -12.727 5.913 1.00 1.00 H new ATOM 0 HD3 PRO A 40 38.373 -13.953 4.721 1.00 1.00 H new ATOM 618 N ILE A 41 39.986 -13.168 9.025 1.00 1.00 N ATOM 619 CA ILE A 41 40.031 -12.881 10.455 1.00 1.00 C ATOM 620 C ILE A 41 40.418 -14.120 11.246 1.00 1.00 C ATOM 621 O ILE A 41 40.552 -14.080 12.468 1.00 1.00 O ATOM 622 CB ILE A 41 38.667 -12.363 10.915 1.00 1.00 C ATOM 623 CG1 ILE A 41 37.606 -13.507 10.884 1.00 1.00 C ATOM 624 CG2 ILE A 41 38.234 -11.214 9.990 1.00 1.00 C ATOM 625 CD1 ILE A 41 37.325 -14.007 12.310 1.00 1.00 C ATOM 0 H ILE A 41 39.072 -13.464 8.681 1.00 1.00 H new ATOM 0 HA ILE A 41 40.788 -12.118 10.635 1.00 1.00 H new ATOM 0 HB ILE A 41 38.745 -12.002 11.941 1.00 1.00 H new ATOM 0 HG12 ILE A 41 36.684 -13.146 10.429 1.00 1.00 H new ATOM 0 HG13 ILE A 41 37.965 -14.330 10.266 1.00 1.00 H new ATOM 0 HG21 ILE A 41 37.262 -10.837 10.309 1.00 1.00 H new ATOM 0 HG22 ILE A 41 38.969 -10.411 10.039 1.00 1.00 H new ATOM 0 HG23 ILE A 41 38.163 -11.579 8.965 1.00 1.00 H new ATOM 0 HD11 ILE A 41 36.583 -14.805 12.276 1.00 1.00 H new ATOM 0 HD12 ILE A 41 38.247 -14.387 12.751 1.00 1.00 H new ATOM 0 HD13 ILE A 41 36.945 -13.184 12.916 1.00 1.00 H new ATOM 637 N ARG A 42 40.624 -15.208 10.528 1.00 1.00 N ATOM 638 CA ARG A 42 41.031 -16.476 11.134 1.00 1.00 C ATOM 639 C ARG A 42 42.216 -17.037 10.357 1.00 1.00 C ATOM 640 O ARG A 42 42.046 -17.718 9.345 1.00 1.00 O ATOM 641 CB ARG A 42 39.854 -17.473 11.115 1.00 1.00 C ATOM 642 CG ARG A 42 39.982 -18.488 12.264 1.00 1.00 C ATOM 643 CD ARG A 42 41.184 -19.406 12.017 1.00 1.00 C ATOM 644 NE ARG A 42 41.156 -20.534 12.938 1.00 1.00 N ATOM 645 CZ ARG A 42 42.092 -21.479 12.896 1.00 1.00 C ATOM 646 NH1 ARG A 42 43.052 -21.410 12.013 1.00 1.00 N ATOM 647 NH2 ARG A 42 42.048 -22.475 13.737 1.00 1.00 N ATOM 0 H ARG A 42 40.517 -15.245 9.514 1.00 1.00 H new ATOM 0 HA ARG A 42 41.323 -16.312 12.171 1.00 1.00 H new ATOM 0 HB2 ARG A 42 38.912 -16.932 11.204 1.00 1.00 H new ATOM 0 HB3 ARG A 42 39.831 -17.998 10.160 1.00 1.00 H new ATOM 0 HG2 ARG A 42 40.102 -17.964 13.212 1.00 1.00 H new ATOM 0 HG3 ARG A 42 39.070 -19.081 12.341 1.00 1.00 H new ATOM 0 HD2 ARG A 42 41.169 -19.767 10.989 1.00 1.00 H new ATOM 0 HD3 ARG A 42 42.110 -18.846 12.145 1.00 1.00 H new ATOM 0 HE ARG A 42 40.407 -20.601 13.627 1.00 1.00 H new ATOM 0 HH11 ARG A 42 43.085 -20.631 11.355 1.00 1.00 H new ATOM 0 HH12 ARG A 42 43.769 -22.135 11.982 1.00 1.00 H new ATOM 0 HH21 ARG A 42 41.297 -22.529 14.425 1.00 1.00 H new ATOM 0 HH22 ARG A 42 42.764 -23.200 13.706 1.00 1.00 H new ATOM 661 N LYS A 43 43.419 -16.736 10.839 1.00 1.00 N ATOM 662 CA LYS A 43 44.643 -17.194 10.198 1.00 1.00 C ATOM 663 C LYS A 43 45.657 -17.601 11.270 1.00 1.00 C ATOM 664 O LYS A 43 45.524 -17.238 12.439 1.00 1.00 O ATOM 665 CB LYS A 43 45.197 -16.065 9.313 1.00 1.00 C ATOM 666 CG LYS A 43 46.449 -16.508 8.533 1.00 1.00 C ATOM 667 CD LYS A 43 46.113 -17.677 7.595 1.00 1.00 C ATOM 668 CE LYS A 43 47.184 -17.791 6.507 1.00 1.00 C ATOM 669 NZ LYS A 43 46.849 -18.923 5.596 1.00 1.00 N ATOM 0 H LYS A 43 43.570 -16.173 11.676 1.00 1.00 H new ATOM 0 HA LYS A 43 44.441 -18.063 9.571 1.00 1.00 H new ATOM 0 HB2 LYS A 43 44.427 -15.743 8.611 1.00 1.00 H new ATOM 0 HB3 LYS A 43 45.442 -15.204 9.935 1.00 1.00 H new ATOM 0 HG2 LYS A 43 46.839 -15.671 7.955 1.00 1.00 H new ATOM 0 HG3 LYS A 43 47.232 -16.807 9.230 1.00 1.00 H new ATOM 0 HD2 LYS A 43 46.057 -18.606 8.162 1.00 1.00 H new ATOM 0 HD3 LYS A 43 45.135 -17.521 7.141 1.00 1.00 H new ATOM 0 HE2 LYS A 43 47.244 -16.861 5.942 1.00 1.00 H new ATOM 0 HE3 LYS A 43 48.162 -17.952 6.960 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 47.576 -19.001 4.857 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 46.813 -19.808 6.141 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 45.923 -18.751 5.154 1.00 1.00 H new ATOM 683 N GLY A 44 46.652 -18.367 10.858 1.00 1.00 N ATOM 684 CA GLY A 44 47.693 -18.852 11.775 1.00 1.00 C ATOM 685 C GLY A 44 48.071 -17.804 12.818 1.00 1.00 C ATOM 686 O GLY A 44 47.768 -17.956 14.000 1.00 1.00 O ATOM 0 H GLY A 44 46.769 -18.673 9.892 1.00 1.00 H new ATOM 0 HA2 GLY A 44 47.342 -19.753 12.278 1.00 1.00 H new ATOM 0 HA3 GLY A 44 48.578 -19.130 11.203 1.00 1.00 H new ATOM 690 N GLN A 45 48.743 -16.745 12.375 1.00 1.00 N ATOM 691 CA GLN A 45 49.167 -15.680 13.292 1.00 1.00 C ATOM 692 C GLN A 45 49.712 -16.271 14.588 1.00 1.00 C ATOM 693 O GLN A 45 48.991 -16.427 15.575 1.00 1.00 O ATOM 694 CB GLN A 45 47.987 -14.756 13.588 1.00 1.00 C ATOM 695 CG GLN A 45 47.662 -13.966 12.322 1.00 1.00 C ATOM 696 CD GLN A 45 46.419 -13.110 12.542 1.00 1.00 C ATOM 697 OE1 GLN A 45 46.517 -11.980 13.020 1.00 1.00 O ATOM 698 NE2 GLN A 45 45.248 -13.584 12.216 1.00 1.00 N ATOM 0 H GLN A 45 49.005 -16.598 11.400 1.00 1.00 H new ATOM 0 HA GLN A 45 49.963 -15.105 12.818 1.00 1.00 H new ATOM 0 HB2 GLN A 45 47.121 -15.337 13.905 1.00 1.00 H new ATOM 0 HB3 GLN A 45 48.232 -14.078 14.405 1.00 1.00 H new ATOM 0 HG2 GLN A 45 48.507 -13.332 12.053 1.00 1.00 H new ATOM 0 HG3 GLN A 45 47.499 -14.650 11.489 1.00 1.00 H new ATOM 0 HE21 GLN A 45 45.169 -14.521 11.820 1.00 1.00 H new ATOM 0 HE22 GLN A 45 44.411 -13.018 12.357 1.00 1.00 H new ATOM 707 N ARG A 46 50.998 -16.593 14.563 1.00 1.00 N ATOM 708 CA ARG A 46 51.675 -17.167 15.719 1.00 1.00 C ATOM 709 C ARG A 46 53.160 -17.326 15.425 1.00 1.00 C ATOM 710 O ARG A 46 53.988 -17.352 16.335 1.00 1.00 O ATOM 711 CB ARG A 46 51.083 -18.535 16.077 1.00 1.00 C ATOM 712 CG ARG A 46 51.134 -19.465 14.858 1.00 1.00 C ATOM 713 CD ARG A 46 50.680 -20.869 15.270 1.00 1.00 C ATOM 714 NE ARG A 46 50.711 -21.776 14.122 1.00 1.00 N ATOM 715 CZ ARG A 46 49.635 -21.987 13.363 1.00 1.00 C ATOM 716 NH1 ARG A 46 48.505 -21.395 13.637 1.00 1.00 N ATOM 717 NH2 ARG A 46 49.710 -22.792 12.338 1.00 1.00 N ATOM 0 H ARG A 46 51.598 -16.465 13.748 1.00 1.00 H new ATOM 0 HA ARG A 46 51.535 -16.491 16.563 1.00 1.00 H new ATOM 0 HB2 ARG A 46 51.639 -18.976 16.904 1.00 1.00 H new ATOM 0 HB3 ARG A 46 50.052 -18.418 16.412 1.00 1.00 H new ATOM 0 HG2 ARG A 46 50.491 -19.081 14.066 1.00 1.00 H new ATOM 0 HG3 ARG A 46 52.147 -19.501 14.457 1.00 1.00 H new ATOM 0 HD2 ARG A 46 51.328 -21.250 16.059 1.00 1.00 H new ATOM 0 HD3 ARG A 46 49.671 -20.826 15.679 1.00 1.00 H new ATOM 0 HE ARG A 46 51.580 -22.260 13.896 1.00 1.00 H new ATOM 0 HH11 ARG A 46 48.440 -20.765 14.437 1.00 1.00 H new ATOM 0 HH12 ARG A 46 47.687 -21.562 13.051 1.00 1.00 H new ATOM 0 HH21 ARG A 46 50.590 -23.258 12.119 1.00 1.00 H new ATOM 0 HH22 ARG A 46 48.888 -22.955 11.756 1.00 1.00 H new ATOM 731 N ASP A 47 53.484 -17.437 14.142 1.00 1.00 N ATOM 732 CA ASP A 47 54.872 -17.598 13.730 1.00 1.00 C ATOM 733 C ASP A 47 55.645 -16.335 14.026 1.00 1.00 C ATOM 734 O ASP A 47 56.846 -16.368 14.295 1.00 1.00 O ATOM 735 CB ASP A 47 54.970 -17.916 12.237 1.00 1.00 C ATOM 736 CG ASP A 47 54.184 -19.181 11.919 1.00 1.00 C ATOM 737 OD1 ASP A 47 54.004 -19.984 12.820 1.00 1.00 O ATOM 738 OD2 ASP A 47 53.774 -19.330 10.779 1.00 1.00 O ATOM 0 H ASP A 47 52.811 -17.419 13.376 1.00 1.00 H new ATOM 0 HA ASP A 47 55.297 -18.431 14.290 1.00 1.00 H new ATOM 0 HB2 ASP A 47 54.582 -17.081 11.653 1.00 1.00 H new ATOM 0 HB3 ASP A 47 56.014 -18.046 11.953 1.00 1.00 H new ATOM 743 N LEU A 48 54.943 -15.220 13.974 1.00 1.00 N ATOM 744 CA LEU A 48 55.568 -13.938 14.238 1.00 1.00 C ATOM 745 C LEU A 48 56.095 -13.896 15.674 1.00 1.00 C ATOM 746 O LEU A 48 57.178 -13.371 15.918 1.00 1.00 O ATOM 747 CB LEU A 48 54.573 -12.783 13.986 1.00 1.00 C ATOM 748 CG LEU A 48 54.503 -12.440 12.483 1.00 1.00 C ATOM 749 CD1 LEU A 48 55.789 -11.730 12.016 1.00 1.00 C ATOM 750 CD2 LEU A 48 54.295 -13.727 11.671 1.00 1.00 C ATOM 0 H LEU A 48 53.948 -15.175 13.753 1.00 1.00 H new ATOM 0 HA LEU A 48 56.408 -13.813 13.555 1.00 1.00 H new ATOM 0 HB2 LEU A 48 53.583 -13.064 14.346 1.00 1.00 H new ATOM 0 HB3 LEU A 48 54.880 -11.903 14.551 1.00 1.00 H new ATOM 0 HG LEU A 48 53.663 -11.764 12.322 1.00 1.00 H new ATOM 0 HD11 LEU A 48 55.712 -11.500 10.953 1.00 1.00 H new ATOM 0 HD12 LEU A 48 55.919 -10.806 12.579 1.00 1.00 H new ATOM 0 HD13 LEU A 48 56.646 -12.382 12.185 1.00 1.00 H new ATOM 0 HD21 LEU A 48 54.246 -13.484 10.610 1.00 1.00 H new ATOM 0 HD22 LEU A 48 55.127 -14.408 11.849 1.00 1.00 H new ATOM 0 HD23 LEU A 48 53.364 -14.204 11.977 1.00 1.00 H new ATOM 762 N TYR A 49 55.335 -14.448 16.625 1.00 1.00 N ATOM 763 CA TYR A 49 55.769 -14.445 18.023 1.00 1.00 C ATOM 764 C TYR A 49 56.684 -15.633 18.335 1.00 1.00 C ATOM 765 O TYR A 49 57.688 -15.477 19.030 1.00 1.00 O ATOM 766 CB TYR A 49 54.555 -14.460 18.965 1.00 1.00 C ATOM 767 CG TYR A 49 53.650 -13.290 18.649 1.00 1.00 C ATOM 768 CD1 TYR A 49 53.919 -12.028 19.192 1.00 1.00 C ATOM 769 CD2 TYR A 49 52.538 -13.472 17.817 1.00 1.00 C ATOM 770 CE1 TYR A 49 53.076 -10.947 18.903 1.00 1.00 C ATOM 771 CE2 TYR A 49 51.695 -12.391 17.530 1.00 1.00 C ATOM 772 CZ TYR A 49 51.964 -11.129 18.073 1.00 1.00 C ATOM 773 OH TYR A 49 51.132 -10.064 17.790 1.00 1.00 O ATOM 0 H TYR A 49 54.433 -14.894 16.457 1.00 1.00 H new ATOM 0 HA TYR A 49 56.338 -13.529 18.184 1.00 1.00 H new ATOM 0 HB2 TYR A 49 54.008 -15.396 18.854 1.00 1.00 H new ATOM 0 HB3 TYR A 49 54.886 -14.406 20.002 1.00 1.00 H new ATOM 0 HD1 TYR A 49 54.776 -11.888 19.834 1.00 1.00 H new ATOM 0 HD2 TYR A 49 52.331 -14.445 17.397 1.00 1.00 H new ATOM 0 HE1 TYR A 49 53.284 -9.973 19.321 1.00 1.00 H new ATOM 0 HE2 TYR A 49 50.837 -12.531 16.889 1.00 1.00 H new ATOM 0 HH TYR A 49 50.409 -10.362 17.199 1.00 1.00 H new ATOM 783 N SER A 50 56.338 -16.816 17.833 1.00 1.00 N ATOM 784 CA SER A 50 57.152 -18.002 18.093 1.00 1.00 C ATOM 785 C SER A 50 58.507 -17.899 17.407 1.00 1.00 C ATOM 786 O SER A 50 59.530 -18.288 17.968 1.00 1.00 O ATOM 787 CB SER A 50 56.431 -19.261 17.609 1.00 1.00 C ATOM 788 OG SER A 50 55.119 -19.289 18.153 1.00 1.00 O ATOM 0 H SER A 50 55.514 -16.979 17.254 1.00 1.00 H new ATOM 0 HA SER A 50 57.309 -18.066 19.170 1.00 1.00 H new ATOM 0 HB2 SER A 50 56.386 -19.272 16.520 1.00 1.00 H new ATOM 0 HB3 SER A 50 56.983 -20.150 17.914 1.00 1.00 H new ATOM 0 HG SER A 50 54.542 -18.681 17.646 1.00 1.00 H new ATOM 794 N GLY A 51 58.502 -17.382 16.186 1.00 1.00 N ATOM 795 CA GLY A 51 59.742 -17.245 15.416 1.00 1.00 C ATOM 796 C GLY A 51 60.544 -16.022 15.862 1.00 1.00 C ATOM 797 O GLY A 51 61.672 -15.810 15.415 1.00 1.00 O ATOM 0 H GLY A 51 57.665 -17.052 15.706 1.00 1.00 H new ATOM 0 HA2 GLY A 51 60.348 -18.143 15.537 1.00 1.00 H new ATOM 0 HA3 GLY A 51 59.506 -17.160 14.355 1.00 1.00 H new ATOM 801 N LEU A 52 59.951 -15.219 16.737 1.00 1.00 N ATOM 802 CA LEU A 52 60.614 -14.010 17.229 1.00 1.00 C ATOM 803 C LEU A 52 61.879 -14.380 18.013 1.00 1.00 C ATOM 804 O LEU A 52 62.832 -13.609 18.068 1.00 1.00 O ATOM 805 CB LEU A 52 59.642 -13.181 18.109 1.00 1.00 C ATOM 806 CG LEU A 52 59.912 -11.669 17.972 1.00 1.00 C ATOM 807 CD1 LEU A 52 61.360 -11.353 18.374 1.00 1.00 C ATOM 808 CD2 LEU A 52 59.642 -11.201 16.518 1.00 1.00 C ATOM 0 H LEU A 52 59.019 -15.378 17.120 1.00 1.00 H new ATOM 0 HA LEU A 52 60.907 -13.398 16.376 1.00 1.00 H new ATOM 0 HB2 LEU A 52 58.613 -13.396 17.820 1.00 1.00 H new ATOM 0 HB3 LEU A 52 59.749 -13.479 19.152 1.00 1.00 H new ATOM 0 HG LEU A 52 59.237 -11.132 18.639 1.00 1.00 H new ATOM 0 HD11 LEU A 52 61.540 -10.283 18.274 1.00 1.00 H new ATOM 0 HD12 LEU A 52 61.524 -11.653 19.409 1.00 1.00 H new ATOM 0 HD13 LEU A 52 62.045 -11.899 17.725 1.00 1.00 H new ATOM 0 HD21 LEU A 52 59.837 -10.132 16.438 1.00 1.00 H new ATOM 0 HD22 LEU A 52 60.297 -11.742 15.834 1.00 1.00 H new ATOM 0 HD23 LEU A 52 58.602 -11.401 16.259 1.00 1.00 H new ATOM 820 N ASN A 53 61.863 -15.562 18.622 1.00 1.00 N ATOM 821 CA ASN A 53 63.008 -16.047 19.424 1.00 1.00 C ATOM 822 C ASN A 53 64.349 -15.551 18.881 1.00 1.00 C ATOM 823 O ASN A 53 65.308 -15.414 19.639 1.00 1.00 O ATOM 824 CB ASN A 53 63.022 -17.583 19.489 1.00 1.00 C ATOM 825 CG ASN A 53 62.988 -18.164 18.081 1.00 1.00 C ATOM 826 OD1 ASN A 53 63.976 -18.736 17.622 1.00 1.00 O ATOM 827 ND2 ASN A 53 61.907 -18.048 17.361 1.00 1.00 N ATOM 0 H ASN A 53 61.076 -16.209 18.582 1.00 1.00 H new ATOM 0 HA ASN A 53 62.877 -15.640 20.427 1.00 1.00 H new ATOM 0 HB2 ASN A 53 63.916 -17.925 20.011 1.00 1.00 H new ATOM 0 HB3 ASN A 53 62.164 -17.939 20.059 1.00 1.00 H new ATOM 0 HD21 ASN A 53 61.880 -18.432 16.416 1.00 1.00 H new ATOM 0 HD22 ASN A 53 61.089 -17.574 17.743 1.00 1.00 H new ATOM 834 N GLN A 54 64.406 -15.262 17.582 1.00 1.00 N ATOM 835 CA GLN A 54 65.634 -14.759 16.946 1.00 1.00 C ATOM 836 C GLN A 54 66.877 -15.530 17.400 1.00 1.00 C ATOM 837 O GLN A 54 68.001 -15.143 17.086 1.00 1.00 O ATOM 838 CB GLN A 54 65.815 -13.253 17.223 1.00 1.00 C ATOM 839 CG GLN A 54 66.006 -12.973 18.722 1.00 1.00 C ATOM 840 CD GLN A 54 66.448 -11.527 18.926 1.00 1.00 C ATOM 841 OE1 GLN A 54 67.124 -10.956 18.070 1.00 1.00 O ATOM 842 NE2 GLN A 54 66.110 -10.898 20.019 1.00 1.00 N ATOM 0 H GLN A 54 63.617 -15.366 16.944 1.00 1.00 H new ATOM 0 HA GLN A 54 65.522 -14.914 15.873 1.00 1.00 H new ATOM 0 HB2 GLN A 54 66.678 -12.882 16.670 1.00 1.00 H new ATOM 0 HB3 GLN A 54 64.944 -12.708 16.858 1.00 1.00 H new ATOM 0 HG2 GLN A 54 65.074 -13.157 19.257 1.00 1.00 H new ATOM 0 HG3 GLN A 54 66.751 -13.652 19.136 1.00 1.00 H new ATOM 0 HE21 GLN A 54 65.550 -11.372 20.728 1.00 1.00 H new ATOM 0 HE22 GLN A 54 66.406 -9.933 20.164 1.00 1.00 H new ATOM 851 N ARG A 55 66.675 -16.617 18.135 1.00 1.00 N ATOM 852 CA ARG A 55 67.811 -17.417 18.610 1.00 1.00 C ATOM 853 C ARG A 55 68.877 -16.513 19.223 1.00 1.00 C ATOM 854 O ARG A 55 70.009 -16.461 18.740 1.00 1.00 O ATOM 855 CB ARG A 55 68.435 -18.200 17.446 1.00 1.00 C ATOM 856 CG ARG A 55 69.388 -19.264 17.999 1.00 1.00 C ATOM 857 CD ARG A 55 70.017 -20.041 16.839 1.00 1.00 C ATOM 858 NE ARG A 55 70.825 -21.150 17.348 1.00 1.00 N ATOM 859 CZ ARG A 55 70.295 -22.351 17.575 1.00 1.00 C ATOM 860 NH1 ARG A 55 69.032 -22.569 17.328 1.00 1.00 N ATOM 861 NH2 ARG A 55 71.040 -23.314 18.043 1.00 1.00 N ATOM 0 H ARG A 55 65.757 -16.964 18.414 1.00 1.00 H new ATOM 0 HA ARG A 55 67.444 -18.113 19.364 1.00 1.00 H new ATOM 0 HB2 ARG A 55 67.653 -18.671 16.850 1.00 1.00 H new ATOM 0 HB3 ARG A 55 68.974 -17.522 16.785 1.00 1.00 H new ATOM 0 HG2 ARG A 55 70.166 -18.793 18.599 1.00 1.00 H new ATOM 0 HG3 ARG A 55 68.847 -19.945 18.656 1.00 1.00 H new ATOM 0 HD2 ARG A 55 69.235 -20.423 16.182 1.00 1.00 H new ATOM 0 HD3 ARG A 55 70.638 -19.375 16.241 1.00 1.00 H new ATOM 0 HE ARG A 55 71.817 -21.000 17.533 1.00 1.00 H new ATOM 0 HH11 ARG A 55 68.447 -21.819 16.960 1.00 1.00 H new ATOM 0 HH12 ARG A 55 68.630 -23.490 17.503 1.00 1.00 H new ATOM 0 HH21 ARG A 55 72.028 -23.147 18.235 1.00 1.00 H new ATOM 0 HH22 ARG A 55 70.635 -24.234 18.217 1.00 1.00 H new ATOM 875 N ALA A 56 68.511 -15.803 20.289 1.00 1.00 N ATOM 876 CA ALA A 56 69.451 -14.898 20.968 1.00 1.00 C ATOM 877 C ALA A 56 70.364 -14.199 19.963 1.00 1.00 C ATOM 878 O ALA A 56 71.574 -14.424 19.951 1.00 1.00 O ATOM 879 CB ALA A 56 70.306 -15.685 21.959 1.00 1.00 C ATOM 0 H ALA A 56 67.579 -15.833 20.702 1.00 1.00 H new ATOM 0 HA ALA A 56 68.869 -14.143 21.496 1.00 1.00 H new ATOM 0 HB1 ALA A 56 71.000 -15.009 22.458 1.00 1.00 H new ATOM 0 HB2 ALA A 56 69.662 -16.157 22.701 1.00 1.00 H new ATOM 0 HB3 ALA A 56 70.868 -16.452 21.426 1.00 1.00 H new ATOM 885 N VAL A 57 69.773 -13.356 19.126 1.00 1.00 N ATOM 886 CA VAL A 57 70.542 -12.626 18.116 1.00 1.00 C ATOM 887 C VAL A 57 71.333 -13.598 17.244 1.00 1.00 C ATOM 888 O VAL A 57 71.434 -14.754 17.619 1.00 1.00 O ATOM 889 CB VAL A 57 71.495 -11.649 18.806 1.00 1.00 C ATOM 890 CG1 VAL A 57 72.416 -10.999 17.770 1.00 1.00 C ATOM 891 CG2 VAL A 57 70.679 -10.565 19.515 1.00 1.00 C ATOM 892 OXT VAL A 57 71.822 -13.171 16.211 1.00 1.00 O ATOM 0 H VAL A 57 68.772 -13.159 19.123 1.00 1.00 H new ATOM 0 HA VAL A 57 69.853 -12.071 17.479 1.00 1.00 H new ATOM 0 HB VAL A 57 72.102 -12.189 19.533 1.00 1.00 H new ATOM 0 HG11 VAL A 57 73.092 -10.304 18.269 1.00 1.00 H new ATOM 0 HG12 VAL A 57 72.997 -11.771 17.265 1.00 1.00 H new ATOM 0 HG13 VAL A 57 71.816 -10.459 17.038 1.00 1.00 H new ATOM 0 HG21 VAL A 57 71.354 -9.866 20.009 1.00 1.00 H new ATOM 0 HG22 VAL A 57 70.073 -10.030 18.784 1.00 1.00 H new ATOM 0 HG23 VAL A 57 70.028 -11.027 20.258 1.00 1.00 H new