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 F(o=-1.1!,f=0) 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 :FLIP amide:sc= -2.25 F(o=-6.8!,f=-2.2) USER MOD Single : A 54 GLN : amide:sc= -1.87 K(o=-1.9,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 44.650 -11.201 9.135 1.00 1.00 N ATOM 590 CA GLU A 39 44.968 -10.856 10.515 1.00 1.00 C ATOM 591 C GLU A 39 45.351 -12.090 11.315 1.00 1.00 C ATOM 592 O GLU A 39 45.147 -13.198 10.832 1.00 1.00 O ATOM 593 CB GLU A 39 43.750 -10.132 11.123 1.00 1.00 C ATOM 594 CG GLU A 39 42.619 -11.143 11.434 1.00 1.00 C ATOM 595 CD GLU A 39 42.659 -11.565 12.905 1.00 1.00 C ATOM 596 OE1 GLU A 39 43.744 -11.706 13.431 1.00 1.00 O ATOM 597 OE2 GLU A 39 41.598 -11.752 13.476 1.00 1.00 O ATOM 0 HA GLU A 39 45.833 -10.193 10.545 1.00 1.00 H new ATOM 0 HB2 GLU A 39 44.045 -9.615 12.036 1.00 1.00 H new ATOM 0 HB3 GLU A 39 43.387 -9.373 10.430 1.00 1.00 H new ATOM 0 HG2 GLU A 39 41.652 -10.696 11.205 1.00 1.00 H new ATOM 0 HG3 GLU A 39 42.723 -12.021 10.796 1.00 1.00 H new ATOM 604 N PRO A 40 45.936 -11.930 12.504 1.00 1.00 N ATOM 605 CA PRO A 40 46.359 -13.094 13.358 1.00 1.00 C ATOM 606 C PRO A 40 45.211 -14.061 13.686 1.00 1.00 C ATOM 607 O PRO A 40 45.123 -14.572 14.801 1.00 1.00 O ATOM 608 CB PRO A 40 46.903 -12.435 14.639 1.00 1.00 C ATOM 609 CG PRO A 40 47.300 -11.057 14.229 1.00 1.00 C ATOM 610 CD PRO A 40 46.288 -10.639 13.166 1.00 1.00 C ATOM 0 HA PRO A 40 47.091 -13.714 12.840 1.00 1.00 H new ATOM 0 HB2 PRO A 40 46.145 -12.410 15.422 1.00 1.00 H new ATOM 0 HB3 PRO A 40 47.754 -12.989 15.036 1.00 1.00 H new ATOM 0 HG2 PRO A 40 47.281 -10.374 15.079 1.00 1.00 H new ATOM 0 HG3 PRO A 40 48.315 -11.043 13.831 1.00 1.00 H new ATOM 0 HD2 PRO A 40 45.414 -10.162 13.608 1.00 1.00 H new ATOM 0 HD3 PRO A 40 46.716 -9.928 12.460 1.00 1.00 H new ATOM 618 N ILE A 41 44.350 -14.315 12.709 1.00 1.00 N ATOM 619 CA ILE A 41 43.234 -15.228 12.888 1.00 1.00 C ATOM 620 C ILE A 41 43.694 -16.650 12.640 1.00 1.00 C ATOM 621 O ILE A 41 43.004 -17.609 12.988 1.00 1.00 O ATOM 622 CB ILE A 41 42.097 -14.867 11.924 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.846 -15.680 12.258 1.00 1.00 C ATOM 624 CG2 ILE A 41 42.523 -15.163 10.485 1.00 1.00 C ATOM 625 CD1 ILE A 41 39.640 -15.083 11.521 1.00 1.00 C ATOM 0 H ILE A 41 44.406 -13.898 11.780 1.00 1.00 H new ATOM 0 HA ILE A 41 42.865 -15.144 13.910 1.00 1.00 H new ATOM 0 HB ILE A 41 41.874 -13.805 12.028 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.986 -16.721 11.966 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.670 -15.672 13.334 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.711 -14.905 9.805 1.00 1.00 H new ATOM 0 HG22 ILE A 41 43.405 -14.573 10.238 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.756 -16.223 10.385 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.747 -15.661 11.757 1.00 1.00 H new ATOM 0 HD12 ILE A 41 39.497 -14.049 11.835 1.00 1.00 H new ATOM 0 HD13 ILE A 41 39.818 -15.114 10.446 1.00 1.00 H new ATOM 637 N ARG A 42 44.871 -16.779 12.042 1.00 1.00 N ATOM 638 CA ARG A 42 45.422 -18.115 11.761 1.00 1.00 C ATOM 639 C ARG A 42 46.944 -18.079 11.684 1.00 1.00 C ATOM 640 O ARG A 42 47.529 -18.449 10.666 1.00 1.00 O ATOM 641 CB ARG A 42 44.869 -18.656 10.440 1.00 1.00 C ATOM 642 CG ARG A 42 45.145 -20.164 10.347 1.00 1.00 C ATOM 643 CD ARG A 42 44.851 -20.649 8.931 1.00 1.00 C ATOM 644 NE ARG A 42 45.836 -20.083 8.002 1.00 1.00 N ATOM 645 CZ ARG A 42 45.506 -19.218 7.042 1.00 1.00 C ATOM 646 NH1 ARG A 42 44.270 -18.828 6.888 1.00 1.00 N ATOM 647 NH2 ARG A 42 46.433 -18.754 6.249 1.00 1.00 N ATOM 0 H ARG A 42 45.458 -16.000 11.745 1.00 1.00 H new ATOM 0 HA ARG A 42 45.124 -18.770 12.580 1.00 1.00 H new ATOM 0 HB2 ARG A 42 43.797 -18.467 10.378 1.00 1.00 H new ATOM 0 HB3 ARG A 42 45.333 -18.138 9.600 1.00 1.00 H new ATOM 0 HG2 ARG A 42 46.184 -20.371 10.605 1.00 1.00 H new ATOM 0 HG3 ARG A 42 44.525 -20.703 11.063 1.00 1.00 H new ATOM 0 HD2 ARG A 42 44.885 -21.738 8.894 1.00 1.00 H new ATOM 0 HD3 ARG A 42 43.845 -20.352 8.636 1.00 1.00 H new ATOM 0 HE ARG A 42 46.813 -20.362 8.094 1.00 1.00 H new ATOM 0 HH11 ARG A 42 43.542 -19.185 7.506 1.00 1.00 H new ATOM 0 HH12 ARG A 42 44.032 -18.166 6.149 1.00 1.00 H new ATOM 0 HH21 ARG A 42 47.401 -19.053 6.366 1.00 1.00 H new ATOM 0 HH22 ARG A 42 46.189 -18.092 5.512 1.00 1.00 H new ATOM 661 N LYS A 43 47.581 -17.641 12.762 1.00 1.00 N ATOM 662 CA LYS A 43 49.036 -17.575 12.792 1.00 1.00 C ATOM 663 C LYS A 43 49.523 -17.233 14.202 1.00 1.00 C ATOM 664 O LYS A 43 49.159 -16.193 14.750 1.00 1.00 O ATOM 665 CB LYS A 43 49.520 -16.509 11.810 1.00 1.00 C ATOM 666 CG LYS A 43 51.041 -16.608 11.649 1.00 1.00 C ATOM 667 CD LYS A 43 51.556 -15.433 10.807 1.00 1.00 C ATOM 668 CE LYS A 43 51.182 -15.626 9.334 1.00 1.00 C ATOM 669 NZ LYS A 43 51.899 -14.612 8.512 1.00 1.00 N ATOM 0 H LYS A 43 47.120 -17.330 13.617 1.00 1.00 H new ATOM 0 HA LYS A 43 49.439 -18.546 12.506 1.00 1.00 H new ATOM 0 HB2 LYS A 43 49.033 -16.642 10.844 1.00 1.00 H new ATOM 0 HB3 LYS A 43 49.246 -15.517 12.171 1.00 1.00 H new ATOM 0 HG2 LYS A 43 51.520 -16.602 12.628 1.00 1.00 H new ATOM 0 HG3 LYS A 43 51.304 -17.552 11.171 1.00 1.00 H new ATOM 0 HD2 LYS A 43 51.132 -14.499 11.177 1.00 1.00 H new ATOM 0 HD3 LYS A 43 52.639 -15.353 10.906 1.00 1.00 H new ATOM 0 HE2 LYS A 43 51.448 -16.631 9.007 1.00 1.00 H new ATOM 0 HE3 LYS A 43 50.105 -15.523 9.203 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 51.649 -14.738 7.510 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 51.624 -13.658 8.820 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 52.925 -14.732 8.631 1.00 1.00 H new ATOM 683 N GLY A 44 50.341 -18.105 14.790 1.00 1.00 N ATOM 684 CA GLY A 44 50.851 -17.853 16.141 1.00 1.00 C ATOM 685 C GLY A 44 51.709 -16.592 16.181 1.00 1.00 C ATOM 686 O GLY A 44 51.523 -15.736 17.043 1.00 1.00 O ATOM 0 H GLY A 44 50.661 -18.975 14.365 1.00 1.00 H new ATOM 0 HA2 GLY A 44 50.016 -17.750 16.834 1.00 1.00 H new ATOM 0 HA3 GLY A 44 51.440 -18.707 16.475 1.00 1.00 H new ATOM 690 N GLN A 45 52.641 -16.479 15.240 1.00 1.00 N ATOM 691 CA GLN A 45 53.519 -15.307 15.187 1.00 1.00 C ATOM 692 C GLN A 45 54.149 -15.049 16.551 1.00 1.00 C ATOM 693 O GLN A 45 53.852 -14.053 17.209 1.00 1.00 O ATOM 694 CB GLN A 45 52.713 -14.084 14.760 1.00 1.00 C ATOM 695 CG GLN A 45 53.658 -12.920 14.458 1.00 1.00 C ATOM 696 CD GLN A 45 52.862 -11.699 14.009 1.00 1.00 C ATOM 697 OE1 GLN A 45 51.558 -11.751 13.992 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 53.443 -10.669 13.669 1.00 1.00 N flip ATOM 0 H GLN A 45 52.810 -17.172 14.511 1.00 1.00 H new ATOM 0 HA GLN A 45 54.312 -15.497 14.464 1.00 1.00 H new ATOM 0 HB2 GLN A 45 52.118 -14.319 13.878 1.00 1.00 H new ATOM 0 HB3 GLN A 45 52.016 -13.803 15.549 1.00 1.00 H new ATOM 0 HG2 GLN A 45 54.242 -12.676 15.346 1.00 1.00 H new ATOM 0 HG3 GLN A 45 54.365 -13.208 13.680 1.00 1.00 H new ATOM 0 HE21 GLN A 45 54.462 -10.630 13.683 1.00 1.00 H new ATOM 0 HE22 GLN A 45 52.905 -9.854 13.373 1.00 1.00 H new ATOM 707 N ARG A 46 55.027 -15.953 16.960 1.00 1.00 N ATOM 708 CA ARG A 46 55.719 -15.827 18.245 1.00 1.00 C ATOM 709 C ARG A 46 57.077 -16.522 18.196 1.00 1.00 C ATOM 710 O ARG A 46 57.921 -16.315 19.067 1.00 1.00 O ATOM 711 CB ARG A 46 54.878 -16.424 19.384 1.00 1.00 C ATOM 712 CG ARG A 46 53.677 -15.522 19.671 1.00 1.00 C ATOM 713 CD ARG A 46 52.944 -16.029 20.914 1.00 1.00 C ATOM 714 NE ARG A 46 52.358 -17.342 20.660 1.00 1.00 N ATOM 715 CZ ARG A 46 51.160 -17.465 20.094 1.00 1.00 C ATOM 716 NH1 ARG A 46 50.489 -16.402 19.747 1.00 1.00 N ATOM 717 NH2 ARG A 46 50.657 -18.651 19.887 1.00 1.00 N ATOM 0 H ARG A 46 55.281 -16.783 16.425 1.00 1.00 H new ATOM 0 HA ARG A 46 55.868 -14.764 18.437 1.00 1.00 H new ATOM 0 HB2 ARG A 46 54.537 -17.423 19.111 1.00 1.00 H new ATOM 0 HB3 ARG A 46 55.488 -16.529 20.281 1.00 1.00 H new ATOM 0 HG2 ARG A 46 54.008 -14.495 19.825 1.00 1.00 H new ATOM 0 HG3 ARG A 46 53.002 -15.514 18.815 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.637 -16.089 21.753 1.00 1.00 H new ATOM 0 HD3 ARG A 46 52.162 -15.323 21.196 1.00 1.00 H new ATOM 0 HE ARG A 46 52.877 -18.181 20.921 1.00 1.00 H new ATOM 0 HH11 ARG A 46 50.882 -15.475 19.909 1.00 1.00 H new ATOM 0 HH12 ARG A 46 49.571 -16.498 19.313 1.00 1.00 H new ATOM 0 HH21 ARG A 46 51.182 -19.482 20.159 1.00 1.00 H new ATOM 0 HH22 ARG A 46 49.739 -18.747 19.453 1.00 1.00 H new ATOM 731 N ASP A 47 57.282 -17.350 17.173 1.00 1.00 N ATOM 732 CA ASP A 47 58.541 -18.070 17.024 1.00 1.00 C ATOM 733 C ASP A 47 59.582 -17.192 16.351 1.00 1.00 C ATOM 734 O ASP A 47 60.743 -17.583 16.216 1.00 1.00 O ATOM 735 CB ASP A 47 58.330 -19.327 16.182 1.00 1.00 C ATOM 736 CG ASP A 47 57.703 -18.952 14.845 1.00 1.00 C ATOM 737 OD1 ASP A 47 57.370 -17.791 14.675 1.00 1.00 O ATOM 738 OD2 ASP A 47 57.564 -19.832 14.010 1.00 1.00 O ATOM 0 H ASP A 47 56.597 -17.537 16.441 1.00 1.00 H new ATOM 0 HA ASP A 47 58.893 -18.347 18.018 1.00 1.00 H new ATOM 0 HB2 ASP A 47 59.283 -19.831 16.019 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.685 -20.028 16.713 1.00 1.00 H new ATOM 743 N LEU A 48 59.168 -16.003 15.932 1.00 1.00 N ATOM 744 CA LEU A 48 60.089 -15.080 15.272 1.00 1.00 C ATOM 745 C LEU A 48 60.903 -14.316 16.316 1.00 1.00 C ATOM 746 O LEU A 48 61.738 -13.478 15.973 1.00 1.00 O ATOM 747 CB LEU A 48 59.312 -14.093 14.383 1.00 1.00 C ATOM 748 CG LEU A 48 60.236 -13.526 13.280 1.00 1.00 C ATOM 749 CD1 LEU A 48 60.275 -14.479 12.078 1.00 1.00 C ATOM 750 CD2 LEU A 48 59.717 -12.162 12.811 1.00 1.00 C ATOM 0 H LEU A 48 58.214 -15.656 16.034 1.00 1.00 H new ATOM 0 HA LEU A 48 60.769 -15.655 14.643 1.00 1.00 H new ATOM 0 HB2 LEU A 48 58.458 -14.596 13.929 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.917 -13.279 14.990 1.00 1.00 H new ATOM 0 HG LEU A 48 61.239 -13.418 13.694 1.00 1.00 H new ATOM 0 HD11 LEU A 48 60.929 -14.068 11.309 1.00 1.00 H new ATOM 0 HD12 LEU A 48 60.654 -15.450 12.396 1.00 1.00 H new ATOM 0 HD13 LEU A 48 59.269 -14.597 11.674 1.00 1.00 H new ATOM 0 HD21 LEU A 48 60.374 -11.770 12.034 1.00 1.00 H new ATOM 0 HD22 LEU A 48 58.709 -12.274 12.411 1.00 1.00 H new ATOM 0 HD23 LEU A 48 59.699 -11.470 13.653 1.00 1.00 H new ATOM 762 N TYR A 49 60.649 -14.611 17.594 1.00 1.00 N ATOM 763 CA TYR A 49 61.364 -13.946 18.692 1.00 1.00 C ATOM 764 C TYR A 49 62.355 -14.902 19.360 1.00 1.00 C ATOM 765 O TYR A 49 63.443 -14.492 19.765 1.00 1.00 O ATOM 766 CB TYR A 49 60.362 -13.422 19.731 1.00 1.00 C ATOM 767 CG TYR A 49 59.457 -12.406 19.079 1.00 1.00 C ATOM 768 CD1 TYR A 49 58.297 -12.823 18.417 1.00 1.00 C ATOM 769 CD2 TYR A 49 59.782 -11.045 19.133 1.00 1.00 C ATOM 770 CE1 TYR A 49 57.461 -11.880 17.808 1.00 1.00 C ATOM 771 CE2 TYR A 49 58.946 -10.102 18.525 1.00 1.00 C ATOM 772 CZ TYR A 49 57.785 -10.518 17.863 1.00 1.00 C ATOM 773 OH TYR A 49 56.963 -9.587 17.262 1.00 1.00 O ATOM 0 H TYR A 49 59.960 -15.300 17.895 1.00 1.00 H new ATOM 0 HA TYR A 49 61.923 -13.108 18.276 1.00 1.00 H new ATOM 0 HB2 TYR A 49 59.773 -14.246 20.134 1.00 1.00 H new ATOM 0 HB3 TYR A 49 60.892 -12.970 20.569 1.00 1.00 H new ATOM 0 HD1 TYR A 49 58.047 -13.873 18.376 1.00 1.00 H new ATOM 0 HD2 TYR A 49 60.678 -10.723 19.644 1.00 1.00 H new ATOM 0 HE1 TYR A 49 56.566 -12.202 17.296 1.00 1.00 H new ATOM 0 HE2 TYR A 49 59.197 -9.052 18.567 1.00 1.00 H new ATOM 0 HH TYR A 49 57.333 -8.689 17.395 1.00 1.00 H new ATOM 783 N SER A 50 61.979 -16.174 19.471 1.00 1.00 N ATOM 784 CA SER A 50 62.852 -17.171 20.086 1.00 1.00 C ATOM 785 C SER A 50 64.000 -17.530 19.157 1.00 1.00 C ATOM 786 O SER A 50 65.115 -17.799 19.604 1.00 1.00 O ATOM 787 CB SER A 50 62.049 -18.424 20.431 1.00 1.00 C ATOM 788 OG SER A 50 61.203 -18.146 21.539 1.00 1.00 O ATOM 0 H SER A 50 61.083 -16.537 19.146 1.00 1.00 H new ATOM 0 HA SER A 50 63.269 -16.747 21.000 1.00 1.00 H new ATOM 0 HB2 SER A 50 61.454 -18.737 19.573 1.00 1.00 H new ATOM 0 HB3 SER A 50 62.722 -19.248 20.669 1.00 1.00 H new ATOM 0 HG SER A 50 60.684 -18.947 21.763 1.00 1.00 H new ATOM 794 N GLY A 51 63.721 -17.541 17.863 1.00 1.00 N ATOM 795 CA GLY A 51 64.746 -17.884 16.884 1.00 1.00 C ATOM 796 C GLY A 51 65.863 -16.848 16.854 1.00 1.00 C ATOM 797 O GLY A 51 66.979 -17.142 16.430 1.00 1.00 O ATOM 0 H GLY A 51 62.807 -17.320 17.468 1.00 1.00 H new ATOM 0 HA2 GLY A 51 65.163 -18.863 17.121 1.00 1.00 H new ATOM 0 HA3 GLY A 51 64.294 -17.961 15.895 1.00 1.00 H new ATOM 801 N LEU A 52 65.560 -15.642 17.308 1.00 1.00 N ATOM 802 CA LEU A 52 66.563 -14.580 17.334 1.00 1.00 C ATOM 803 C LEU A 52 67.665 -14.940 18.332 1.00 1.00 C ATOM 804 O LEU A 52 68.686 -14.263 18.433 1.00 1.00 O ATOM 805 CB LEU A 52 65.909 -13.235 17.720 1.00 1.00 C ATOM 806 CG LEU A 52 66.966 -12.127 17.843 1.00 1.00 C ATOM 807 CD1 LEU A 52 67.805 -12.055 16.559 1.00 1.00 C ATOM 808 CD2 LEU A 52 66.255 -10.788 18.061 1.00 1.00 C ATOM 0 H LEU A 52 64.641 -15.373 17.660 1.00 1.00 H new ATOM 0 HA LEU A 52 67.000 -14.477 16.341 1.00 1.00 H new ATOM 0 HB2 LEU A 52 65.170 -12.956 16.969 1.00 1.00 H new ATOM 0 HB3 LEU A 52 65.377 -13.343 18.665 1.00 1.00 H new ATOM 0 HG LEU A 52 67.624 -12.344 18.684 1.00 1.00 H new ATOM 0 HD11 LEU A 52 68.551 -11.267 16.656 1.00 1.00 H new ATOM 0 HD12 LEU A 52 68.305 -13.010 16.397 1.00 1.00 H new ATOM 0 HD13 LEU A 52 67.155 -11.837 15.711 1.00 1.00 H new ATOM 0 HD21 LEU A 52 66.995 -9.993 18.150 1.00 1.00 H new ATOM 0 HD22 LEU A 52 65.601 -10.581 17.214 1.00 1.00 H new ATOM 0 HD23 LEU A 52 65.662 -10.835 18.974 1.00 1.00 H new ATOM 820 N ASN A 53 67.435 -16.020 19.066 1.00 1.00 N ATOM 821 CA ASN A 53 68.392 -16.484 20.080 1.00 1.00 C ATOM 822 C ASN A 53 68.555 -15.419 21.147 1.00 1.00 C ATOM 823 O ASN A 53 69.670 -15.068 21.536 1.00 1.00 O ATOM 824 CB ASN A 53 69.751 -16.794 19.448 1.00 1.00 C ATOM 825 CG ASN A 53 69.559 -17.766 18.295 1.00 1.00 C ATOM 826 OD1 ASN A 53 68.366 -18.229 18.050 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 70.515 -18.102 17.596 1.00 1.00 N flip ATOM 0 H ASN A 53 66.597 -16.596 18.984 1.00 1.00 H new ATOM 0 HA ASN A 53 68.006 -17.399 20.528 1.00 1.00 H new ATOM 0 HB2 ASN A 53 70.217 -15.876 19.091 1.00 1.00 H new ATOM 0 HB3 ASN A 53 70.422 -17.223 20.192 1.00 1.00 H new ATOM 0 HD21 ASN A 53 71.446 -17.735 17.794 1.00 1.00 H new ATOM 0 HD22 ASN A 53 70.376 -18.747 16.818 1.00 1.00 H new ATOM 834 N GLN A 54 67.422 -14.907 21.613 1.00 1.00 N ATOM 835 CA GLN A 54 67.433 -13.866 22.647 1.00 1.00 C ATOM 836 C GLN A 54 67.430 -14.485 24.037 1.00 1.00 C ATOM 837 O GLN A 54 67.197 -13.793 25.027 1.00 1.00 O ATOM 838 CB GLN A 54 66.223 -12.945 22.500 1.00 1.00 C ATOM 839 CG GLN A 54 64.935 -13.765 22.567 1.00 1.00 C ATOM 840 CD GLN A 54 63.729 -12.847 22.407 1.00 1.00 C ATOM 841 OE1 GLN A 54 62.649 -13.305 22.044 1.00 1.00 O ATOM 842 NE2 GLN A 54 63.850 -11.572 22.661 1.00 1.00 N ATOM 0 H GLN A 54 66.493 -15.188 21.300 1.00 1.00 H new ATOM 0 HA GLN A 54 68.344 -13.282 22.519 1.00 1.00 H new ATOM 0 HB2 GLN A 54 66.228 -12.194 23.290 1.00 1.00 H new ATOM 0 HB3 GLN A 54 66.275 -12.410 21.552 1.00 1.00 H new ATOM 0 HG2 GLN A 54 64.934 -14.522 21.783 1.00 1.00 H new ATOM 0 HG3 GLN A 54 64.878 -14.293 23.519 1.00 1.00 H new ATOM 0 HE21 GLN A 54 64.749 -11.195 22.962 1.00 1.00 H new ATOM 0 HE22 GLN A 54 63.046 -10.953 22.558 1.00 1.00 H new ATOM 851 N ARG A 55 67.692 -15.791 24.095 1.00 1.00 N ATOM 852 CA ARG A 55 67.724 -16.524 25.373 1.00 1.00 C ATOM 853 C ARG A 55 66.700 -15.952 26.354 1.00 1.00 C ATOM 854 O ARG A 55 67.059 -15.485 27.434 1.00 1.00 O ATOM 855 CB ARG A 55 69.134 -16.469 25.996 1.00 1.00 C ATOM 856 CG ARG A 55 69.763 -15.088 25.780 1.00 1.00 C ATOM 857 CD ARG A 55 71.136 -15.044 26.452 1.00 1.00 C ATOM 858 NE ARG A 55 70.996 -15.210 27.895 1.00 1.00 N ATOM 859 CZ ARG A 55 70.528 -14.226 28.658 1.00 1.00 C ATOM 860 NH1 ARG A 55 70.190 -13.086 28.121 1.00 1.00 N ATOM 861 NH2 ARG A 55 70.409 -14.399 29.947 1.00 1.00 N ATOM 0 H ARG A 55 67.886 -16.368 23.276 1.00 1.00 H new ATOM 0 HA ARG A 55 67.469 -17.564 25.169 1.00 1.00 H new ATOM 0 HB2 ARG A 55 69.075 -16.686 27.063 1.00 1.00 H new ATOM 0 HB3 ARG A 55 69.766 -17.237 25.549 1.00 1.00 H new ATOM 0 HG2 ARG A 55 69.861 -14.884 24.714 1.00 1.00 H new ATOM 0 HG3 ARG A 55 69.118 -14.314 26.195 1.00 1.00 H new ATOM 0 HD2 ARG A 55 71.772 -15.831 26.048 1.00 1.00 H new ATOM 0 HD3 ARG A 55 71.626 -14.095 26.234 1.00 1.00 H new ATOM 0 HE ARG A 55 71.262 -16.096 28.326 1.00 1.00 H new ATOM 0 HH11 ARG A 55 70.284 -12.948 27.115 1.00 1.00 H new ATOM 0 HH12 ARG A 55 69.831 -12.332 28.707 1.00 1.00 H new ATOM 0 HH21 ARG A 55 70.675 -15.289 30.369 1.00 1.00 H new ATOM 0 HH22 ARG A 55 70.050 -13.644 30.532 1.00 1.00 H new ATOM 875 N ALA A 56 65.429 -15.983 25.962 1.00 1.00 N ATOM 876 CA ALA A 56 64.366 -15.452 26.819 1.00 1.00 C ATOM 877 C ALA A 56 64.768 -14.087 27.368 1.00 1.00 C ATOM 878 O ALA A 56 64.928 -13.919 28.577 1.00 1.00 O ATOM 879 CB ALA A 56 64.098 -16.411 27.979 1.00 1.00 C ATOM 0 H ALA A 56 65.110 -16.363 25.071 1.00 1.00 H new ATOM 0 HA ALA A 56 63.459 -15.346 26.224 1.00 1.00 H new ATOM 0 HB1 ALA A 56 63.306 -16.007 28.610 1.00 1.00 H new ATOM 0 HB2 ALA A 56 63.790 -17.380 27.586 1.00 1.00 H new ATOM 0 HB3 ALA A 56 65.006 -16.531 28.569 1.00 1.00 H new ATOM 885 N VAL A 57 64.921 -13.121 26.460 1.00 1.00 N ATOM 886 CA VAL A 57 65.300 -11.759 26.818 1.00 1.00 C ATOM 887 C VAL A 57 66.182 -11.723 28.061 1.00 1.00 C ATOM 888 O VAL A 57 66.979 -12.632 28.220 1.00 1.00 O ATOM 889 CB VAL A 57 64.043 -10.936 27.047 1.00 1.00 C ATOM 890 CG1 VAL A 57 63.274 -10.803 25.731 1.00 1.00 C ATOM 891 CG2 VAL A 57 63.153 -11.616 28.092 1.00 1.00 C ATOM 892 OXT VAL A 57 66.042 -10.794 28.838 1.00 1.00 O ATOM 0 H VAL A 57 64.785 -13.264 25.459 1.00 1.00 H new ATOM 0 HA VAL A 57 65.880 -11.338 25.996 1.00 1.00 H new ATOM 0 HB VAL A 57 64.325 -9.947 27.409 1.00 1.00 H new ATOM 0 HG11 VAL A 57 62.372 -10.213 25.895 1.00 1.00 H new ATOM 0 HG12 VAL A 57 63.902 -10.308 24.991 1.00 1.00 H new ATOM 0 HG13 VAL A 57 62.999 -11.793 25.369 1.00 1.00 H new ATOM 0 HG21 VAL A 57 62.255 -11.019 28.249 1.00 1.00 H new ATOM 0 HG22 VAL A 57 62.872 -12.608 27.740 1.00 1.00 H new ATOM 0 HG23 VAL A 57 63.698 -11.705 29.032 1.00 1.00 H new