USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 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+ -169:sc=-0.00138 (180deg=-0.127) USER MOD Single : A 45 GLN :FLIP amide:sc= -3.14! C(o=-5.2!,f=-3.1!) 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= -1.01 F(o=-4.3!,f=-1) USER MOD Single : A 54 GLN : amide:sc= -0.231 K(o=-0.23,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 37.068 -14.168 10.627 1.00 1.00 N ATOM 590 CA GLU A 39 37.783 -14.706 11.791 1.00 1.00 C ATOM 591 C GLU A 39 39.302 -14.634 11.613 1.00 1.00 C ATOM 592 O GLU A 39 39.957 -15.662 11.514 1.00 1.00 O ATOM 593 CB GLU A 39 37.359 -16.161 12.024 1.00 1.00 C ATOM 594 CG GLU A 39 35.832 -16.241 12.067 1.00 1.00 C ATOM 595 CD GLU A 39 35.385 -17.641 12.478 1.00 1.00 C ATOM 596 OE1 GLU A 39 35.351 -18.506 11.619 1.00 1.00 O ATOM 597 OE2 GLU A 39 35.079 -17.825 13.645 1.00 1.00 O ATOM 0 HA GLU A 39 37.522 -14.095 12.655 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.746 -16.797 11.228 1.00 1.00 H new ATOM 0 HB3 GLU A 39 37.781 -16.530 12.959 1.00 1.00 H new ATOM 0 HG2 GLU A 39 35.443 -15.506 12.772 1.00 1.00 H new ATOM 0 HG3 GLU A 39 35.421 -15.993 11.088 1.00 1.00 H new ATOM 604 N PRO A 40 39.875 -13.448 11.591 1.00 1.00 N ATOM 605 CA PRO A 40 41.350 -13.267 11.459 1.00 1.00 C ATOM 606 C PRO A 40 42.067 -13.359 12.809 1.00 1.00 C ATOM 607 O PRO A 40 43.136 -12.779 12.998 1.00 1.00 O ATOM 608 CB PRO A 40 41.473 -11.862 10.868 1.00 1.00 C ATOM 609 CG PRO A 40 40.298 -11.110 11.415 1.00 1.00 C ATOM 610 CD PRO A 40 39.186 -12.147 11.667 1.00 1.00 C ATOM 0 HA PRO A 40 41.812 -14.041 10.846 1.00 1.00 H new ATOM 0 HB2 PRO A 40 42.413 -11.392 11.158 1.00 1.00 H new ATOM 0 HB3 PRO A 40 41.453 -11.888 9.779 1.00 1.00 H new ATOM 0 HG2 PRO A 40 40.564 -10.596 12.338 1.00 1.00 H new ATOM 0 HG3 PRO A 40 39.964 -10.348 10.710 1.00 1.00 H new ATOM 0 HD2 PRO A 40 38.719 -12.001 12.641 1.00 1.00 H new ATOM 0 HD3 PRO A 40 38.396 -12.072 10.920 1.00 1.00 H new ATOM 618 N ILE A 41 41.462 -14.089 13.744 1.00 1.00 N ATOM 619 CA ILE A 41 42.030 -14.261 15.087 1.00 1.00 C ATOM 620 C ILE A 41 42.425 -15.723 15.318 1.00 1.00 C ATOM 621 O ILE A 41 42.487 -16.191 16.455 1.00 1.00 O ATOM 622 CB ILE A 41 41.011 -13.808 16.160 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.243 -12.538 15.679 1.00 1.00 C ATOM 624 CG2 ILE A 41 41.765 -13.484 17.466 1.00 1.00 C ATOM 625 CD1 ILE A 41 38.824 -12.906 15.225 1.00 1.00 C ATOM 0 H ILE A 41 40.576 -14.573 13.599 1.00 1.00 H new ATOM 0 HA ILE A 41 42.924 -13.643 15.167 1.00 1.00 H new ATOM 0 HB ILE A 41 40.293 -14.610 16.330 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.195 -11.808 16.487 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.784 -12.069 14.857 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.053 -13.164 18.227 1.00 1.00 H new ATOM 0 HG22 ILE A 41 42.291 -14.373 17.812 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.484 -12.685 17.283 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.304 -12.008 14.893 1.00 1.00 H new ATOM 0 HD12 ILE A 41 38.879 -13.619 14.402 1.00 1.00 H new ATOM 0 HD13 ILE A 41 38.280 -13.354 16.057 1.00 1.00 H new ATOM 637 N ARG A 42 42.681 -16.444 14.227 1.00 1.00 N ATOM 638 CA ARG A 42 43.073 -17.867 14.315 1.00 1.00 C ATOM 639 C ARG A 42 44.468 -18.102 13.723 1.00 1.00 C ATOM 640 O ARG A 42 44.605 -18.710 12.662 1.00 1.00 O ATOM 641 CB ARG A 42 42.054 -18.741 13.574 1.00 1.00 C ATOM 642 CG ARG A 42 41.747 -18.134 12.205 1.00 1.00 C ATOM 643 CD ARG A 42 40.584 -18.885 11.565 1.00 1.00 C ATOM 644 NE ARG A 42 40.965 -20.268 11.317 1.00 1.00 N ATOM 645 CZ ARG A 42 41.670 -20.601 10.242 1.00 1.00 C ATOM 646 NH1 ARG A 42 42.030 -19.680 9.390 1.00 1.00 N ATOM 647 NH2 ARG A 42 42.008 -21.844 10.042 1.00 1.00 N ATOM 0 H ARG A 42 42.627 -16.079 13.276 1.00 1.00 H new ATOM 0 HA ARG A 42 43.096 -18.139 15.370 1.00 1.00 H new ATOM 0 HB2 ARG A 42 42.447 -19.751 13.454 1.00 1.00 H new ATOM 0 HB3 ARG A 42 41.138 -18.823 14.159 1.00 1.00 H new ATOM 0 HG2 ARG A 42 41.498 -17.078 12.311 1.00 1.00 H new ATOM 0 HG3 ARG A 42 42.627 -18.191 11.564 1.00 1.00 H new ATOM 0 HD2 ARG A 42 39.713 -18.850 12.219 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.299 -18.404 10.629 1.00 1.00 H new ATOM 0 HE ARG A 42 40.686 -20.992 11.979 1.00 1.00 H new ATOM 0 HH11 ARG A 42 41.770 -18.707 9.551 1.00 1.00 H new ATOM 0 HH12 ARG A 42 42.572 -19.933 8.564 1.00 1.00 H new ATOM 0 HH21 ARG A 42 41.731 -22.562 10.712 1.00 1.00 H new ATOM 0 HH22 ARG A 42 42.549 -22.099 9.216 1.00 1.00 H new ATOM 661 N LYS A 43 45.507 -17.636 14.420 1.00 1.00 N ATOM 662 CA LYS A 43 46.877 -17.826 13.946 1.00 1.00 C ATOM 663 C LYS A 43 47.891 -17.393 15.014 1.00 1.00 C ATOM 664 O LYS A 43 47.710 -16.371 15.673 1.00 1.00 O ATOM 665 CB LYS A 43 47.119 -17.013 12.667 1.00 1.00 C ATOM 666 CG LYS A 43 48.453 -17.435 12.013 1.00 1.00 C ATOM 667 CD LYS A 43 48.234 -18.623 11.068 1.00 1.00 C ATOM 668 CE LYS A 43 49.588 -19.151 10.594 1.00 1.00 C ATOM 669 NZ LYS A 43 50.244 -18.138 9.718 1.00 1.00 N ATOM 0 H LYS A 43 45.427 -17.131 15.303 1.00 1.00 H new ATOM 0 HA LYS A 43 47.011 -18.887 13.736 1.00 1.00 H new ATOM 0 HB2 LYS A 43 46.297 -17.168 11.968 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.141 -15.949 12.902 1.00 1.00 H new ATOM 0 HG2 LYS A 43 48.876 -16.596 11.460 1.00 1.00 H new ATOM 0 HG3 LYS A 43 49.174 -17.704 12.785 1.00 1.00 H new ATOM 0 HD2 LYS A 43 47.682 -19.412 11.579 1.00 1.00 H new ATOM 0 HD3 LYS A 43 47.632 -18.316 10.213 1.00 1.00 H new ATOM 0 HE2 LYS A 43 50.224 -19.371 11.452 1.00 1.00 H new ATOM 0 HE3 LYS A 43 49.454 -20.085 10.049 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 51.068 -18.566 9.250 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 49.568 -17.811 8.998 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 50.554 -17.330 10.294 1.00 1.00 H new ATOM 683 N GLY A 44 48.958 -18.177 15.175 1.00 1.00 N ATOM 684 CA GLY A 44 50.002 -17.861 16.163 1.00 1.00 C ATOM 685 C GLY A 44 50.838 -16.651 15.750 1.00 1.00 C ATOM 686 O GLY A 44 51.011 -15.713 16.528 1.00 1.00 O ATOM 0 H GLY A 44 49.126 -19.030 14.641 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.538 -17.667 17.130 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.654 -18.725 16.290 1.00 1.00 H new ATOM 690 N GLN A 45 51.362 -16.681 14.528 1.00 1.00 N ATOM 691 CA GLN A 45 52.190 -15.579 14.035 1.00 1.00 C ATOM 692 C GLN A 45 53.336 -15.289 15.006 1.00 1.00 C ATOM 693 O GLN A 45 53.342 -14.277 15.707 1.00 1.00 O ATOM 694 CB GLN A 45 51.319 -14.331 13.850 1.00 1.00 C ATOM 695 CG GLN A 45 51.934 -13.413 12.790 1.00 1.00 C ATOM 696 CD GLN A 45 53.366 -13.071 13.175 1.00 1.00 C ATOM 697 OE1 GLN A 45 54.315 -13.925 12.916 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 53.624 -12.004 13.734 1.00 1.00 N flip ATOM 0 H GLN A 45 51.232 -17.446 13.866 1.00 1.00 H new ATOM 0 HA GLN A 45 52.624 -15.862 13.076 1.00 1.00 H new ATOM 0 HB2 GLN A 45 50.312 -14.622 13.551 1.00 1.00 H new ATOM 0 HB3 GLN A 45 51.229 -13.797 14.796 1.00 1.00 H new ATOM 0 HG2 GLN A 45 51.916 -13.903 11.816 1.00 1.00 H new ATOM 0 HG3 GLN A 45 51.344 -12.501 12.699 1.00 1.00 H new ATOM 0 HE21 GLN A 45 52.877 -11.339 13.934 1.00 1.00 H new ATOM 0 HE22 GLN A 45 54.585 -11.785 13.997 1.00 1.00 H new ATOM 707 N ARG A 46 54.304 -16.194 15.028 1.00 1.00 N ATOM 708 CA ARG A 46 55.472 -16.058 15.898 1.00 1.00 C ATOM 709 C ARG A 46 56.662 -16.807 15.309 1.00 1.00 C ATOM 710 O ARG A 46 57.804 -16.602 15.724 1.00 1.00 O ATOM 711 CB ARG A 46 55.159 -16.602 17.295 1.00 1.00 C ATOM 712 CG ARG A 46 54.780 -18.083 17.205 1.00 1.00 C ATOM 713 CD ARG A 46 54.451 -18.605 18.603 1.00 1.00 C ATOM 714 NE ARG A 46 55.640 -18.558 19.447 1.00 1.00 N ATOM 715 CZ ARG A 46 56.548 -19.529 19.415 1.00 1.00 C ATOM 716 NH1 ARG A 46 56.383 -20.551 18.621 1.00 1.00 N ATOM 717 NH2 ARG A 46 57.606 -19.459 20.177 1.00 1.00 N ATOM 0 H ARG A 46 54.307 -17.036 14.452 1.00 1.00 H new ATOM 0 HA ARG A 46 55.722 -15.000 15.976 1.00 1.00 H new ATOM 0 HB2 ARG A 46 56.025 -16.478 17.945 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.342 -16.035 17.741 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.922 -18.211 16.545 1.00 1.00 H new ATOM 0 HG3 ARG A 46 55.602 -18.655 16.775 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.657 -18.005 19.046 1.00 1.00 H new ATOM 0 HD3 ARG A 46 54.080 -19.628 18.540 1.00 1.00 H new ATOM 0 HE ARG A 46 55.777 -17.765 20.074 1.00 1.00 H new ATOM 0 HH11 ARG A 46 55.557 -20.605 18.025 1.00 1.00 H new ATOM 0 HH12 ARG A 46 57.080 -21.296 18.597 1.00 1.00 H new ATOM 0 HH21 ARG A 46 57.736 -18.659 20.797 1.00 1.00 H new ATOM 0 HH22 ARG A 46 58.302 -20.204 20.152 1.00 1.00 H new ATOM 731 N ASP A 47 56.387 -17.674 14.340 1.00 1.00 N ATOM 732 CA ASP A 47 57.446 -18.449 13.694 1.00 1.00 C ATOM 733 C ASP A 47 58.066 -17.648 12.558 1.00 1.00 C ATOM 734 O ASP A 47 59.003 -18.106 11.905 1.00 1.00 O ATOM 735 CB ASP A 47 56.902 -19.774 13.146 1.00 1.00 C ATOM 736 CG ASP A 47 56.283 -20.596 14.272 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.984 -20.871 15.233 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.120 -20.944 14.155 1.00 1.00 O ATOM 0 H ASP A 47 55.449 -17.858 13.985 1.00 1.00 H new ATOM 0 HA ASP A 47 58.206 -18.667 14.444 1.00 1.00 H new ATOM 0 HB2 ASP A 47 56.156 -19.578 12.376 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.706 -20.338 12.674 1.00 1.00 H new ATOM 743 N LEU A 48 57.546 -16.446 12.329 1.00 1.00 N ATOM 744 CA LEU A 48 58.077 -15.601 11.269 1.00 1.00 C ATOM 745 C LEU A 48 59.556 -15.309 11.531 1.00 1.00 C ATOM 746 O LEU A 48 60.329 -15.096 10.597 1.00 1.00 O ATOM 747 CB LEU A 48 57.282 -14.288 11.186 1.00 1.00 C ATOM 748 CG LEU A 48 57.837 -13.393 10.066 1.00 1.00 C ATOM 749 CD1 LEU A 48 57.757 -14.116 8.709 1.00 1.00 C ATOM 750 CD2 LEU A 48 57.012 -12.103 10.011 1.00 1.00 C ATOM 0 H LEU A 48 56.771 -16.042 12.854 1.00 1.00 H new ATOM 0 HA LEU A 48 57.982 -16.124 10.317 1.00 1.00 H new ATOM 0 HB2 LEU A 48 56.230 -14.504 10.999 1.00 1.00 H new ATOM 0 HB3 LEU A 48 57.335 -13.763 12.140 1.00 1.00 H new ATOM 0 HG LEU A 48 58.882 -13.163 10.273 1.00 1.00 H new ATOM 0 HD11 LEU A 48 58.154 -13.468 7.928 1.00 1.00 H new ATOM 0 HD12 LEU A 48 58.342 -15.034 8.751 1.00 1.00 H new ATOM 0 HD13 LEU A 48 56.718 -14.358 8.486 1.00 1.00 H new ATOM 0 HD21 LEU A 48 57.396 -11.459 9.220 1.00 1.00 H new ATOM 0 HD22 LEU A 48 55.969 -12.346 9.807 1.00 1.00 H new ATOM 0 HD23 LEU A 48 57.083 -11.585 10.967 1.00 1.00 H new ATOM 762 N TYR A 49 59.940 -15.290 12.808 1.00 1.00 N ATOM 763 CA TYR A 49 61.330 -15.006 13.176 1.00 1.00 C ATOM 764 C TYR A 49 62.281 -16.066 12.614 1.00 1.00 C ATOM 765 O TYR A 49 63.348 -15.736 12.097 1.00 1.00 O ATOM 766 CB TYR A 49 61.487 -14.921 14.710 1.00 1.00 C ATOM 767 CG TYR A 49 60.734 -13.715 15.236 1.00 1.00 C ATOM 768 CD1 TYR A 49 59.335 -13.736 15.300 1.00 1.00 C ATOM 769 CD2 TYR A 49 61.434 -12.578 15.664 1.00 1.00 C ATOM 770 CE1 TYR A 49 58.637 -12.623 15.785 1.00 1.00 C ATOM 771 CE2 TYR A 49 60.735 -11.466 16.150 1.00 1.00 C ATOM 772 CZ TYR A 49 59.337 -11.488 16.208 1.00 1.00 C ATOM 773 OH TYR A 49 58.648 -10.392 16.684 1.00 1.00 O ATOM 0 H TYR A 49 59.318 -15.465 13.597 1.00 1.00 H new ATOM 0 HA TYR A 49 61.592 -14.042 12.741 1.00 1.00 H new ATOM 0 HB2 TYR A 49 61.106 -15.830 15.175 1.00 1.00 H new ATOM 0 HB3 TYR A 49 62.542 -14.846 14.973 1.00 1.00 H new ATOM 0 HD1 TYR A 49 58.794 -14.612 14.975 1.00 1.00 H new ATOM 0 HD2 TYR A 49 62.513 -12.560 15.619 1.00 1.00 H new ATOM 0 HE1 TYR A 49 57.558 -12.641 15.832 1.00 1.00 H new ATOM 0 HE2 TYR A 49 61.275 -10.591 16.480 1.00 1.00 H new ATOM 0 HH TYR A 49 59.284 -9.690 16.937 1.00 1.00 H new ATOM 783 N SER A 50 61.896 -17.336 12.714 1.00 1.00 N ATOM 784 CA SER A 50 62.731 -18.423 12.205 1.00 1.00 C ATOM 785 C SER A 50 62.789 -18.395 10.683 1.00 1.00 C ATOM 786 O SER A 50 63.837 -18.636 10.082 1.00 1.00 O ATOM 787 CB SER A 50 62.175 -19.766 12.678 1.00 1.00 C ATOM 788 OG SER A 50 63.015 -20.815 12.215 1.00 1.00 O ATOM 0 H SER A 50 61.019 -17.637 13.139 1.00 1.00 H new ATOM 0 HA SER A 50 63.742 -18.291 12.590 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.117 -19.785 13.766 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.161 -19.905 12.303 1.00 1.00 H new ATOM 0 HG SER A 50 62.660 -21.676 12.519 1.00 1.00 H new ATOM 794 N GLY A 51 61.650 -18.107 10.069 1.00 1.00 N ATOM 795 CA GLY A 51 61.566 -18.054 8.606 1.00 1.00 C ATOM 796 C GLY A 51 62.297 -16.829 8.066 1.00 1.00 C ATOM 797 O GLY A 51 62.277 -16.559 6.866 1.00 1.00 O ATOM 0 H GLY A 51 60.774 -17.907 10.552 1.00 1.00 H new ATOM 0 HA2 GLY A 51 61.999 -18.959 8.179 1.00 1.00 H new ATOM 0 HA3 GLY A 51 60.521 -18.025 8.298 1.00 1.00 H new ATOM 801 N LEU A 52 62.939 -16.089 8.965 1.00 1.00 N ATOM 802 CA LEU A 52 63.675 -14.885 8.567 1.00 1.00 C ATOM 803 C LEU A 52 64.965 -15.246 7.840 1.00 1.00 C ATOM 804 O LEU A 52 65.491 -14.442 7.073 1.00 1.00 O ATOM 805 CB LEU A 52 63.988 -13.997 9.786 1.00 1.00 C ATOM 806 CG LEU A 52 64.751 -12.716 9.336 1.00 1.00 C ATOM 807 CD1 LEU A 52 64.221 -11.486 10.081 1.00 1.00 C ATOM 808 CD2 LEU A 52 66.251 -12.861 9.637 1.00 1.00 C ATOM 0 H LEU A 52 62.967 -16.295 9.964 1.00 1.00 H new ATOM 0 HA LEU A 52 63.037 -14.324 7.884 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.062 -13.720 10.290 1.00 1.00 H new ATOM 0 HB3 LEU A 52 64.589 -14.553 10.506 1.00 1.00 H new ATOM 0 HG LEU A 52 64.596 -12.590 8.264 1.00 1.00 H new ATOM 0 HD11 LEU A 52 64.765 -10.600 9.754 1.00 1.00 H new ATOM 0 HD12 LEU A 52 63.160 -11.360 9.866 1.00 1.00 H new ATOM 0 HD13 LEU A 52 64.360 -11.622 11.153 1.00 1.00 H new ATOM 0 HD21 LEU A 52 66.775 -11.960 9.318 1.00 1.00 H new ATOM 0 HD22 LEU A 52 66.395 -13.005 10.708 1.00 1.00 H new ATOM 0 HD23 LEU A 52 66.649 -13.721 9.099 1.00 1.00 H new ATOM 820 N ASN A 53 65.467 -16.452 8.093 1.00 1.00 N ATOM 821 CA ASN A 53 66.711 -16.915 7.452 1.00 1.00 C ATOM 822 C ASN A 53 66.820 -16.402 6.020 1.00 1.00 C ATOM 823 O ASN A 53 67.921 -16.177 5.517 1.00 1.00 O ATOM 824 CB ASN A 53 66.787 -18.451 7.443 1.00 1.00 C ATOM 825 CG ASN A 53 65.496 -19.024 6.870 1.00 1.00 C ATOM 826 OD1 ASN A 53 64.372 -18.836 7.505 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 65.509 -19.654 5.813 1.00 1.00 N flip ATOM 0 H ASN A 53 65.042 -17.126 8.730 1.00 1.00 H new ATOM 0 HA ASN A 53 67.540 -16.516 8.037 1.00 1.00 H new ATOM 0 HB2 ASN A 53 67.638 -18.779 6.847 1.00 1.00 H new ATOM 0 HB3 ASN A 53 66.944 -18.823 8.455 1.00 1.00 H new ATOM 0 HD21 ASN A 53 66.388 -19.800 5.317 1.00 1.00 H new ATOM 0 HD22 ASN A 53 64.640 -20.030 5.433 1.00 1.00 H new ATOM 834 N GLN A 54 65.678 -16.217 5.366 1.00 1.00 N ATOM 835 CA GLN A 54 65.668 -15.727 3.988 1.00 1.00 C ATOM 836 C GLN A 54 66.504 -16.638 3.078 1.00 1.00 C ATOM 837 O GLN A 54 66.497 -16.477 1.857 1.00 1.00 O ATOM 838 CB GLN A 54 66.229 -14.298 3.949 1.00 1.00 C ATOM 839 CG GLN A 54 65.773 -13.588 2.671 1.00 1.00 C ATOM 840 CD GLN A 54 64.276 -13.301 2.737 1.00 1.00 C ATOM 841 OE1 GLN A 54 63.766 -12.897 3.783 1.00 1.00 O ATOM 842 NE2 GLN A 54 63.537 -13.487 1.678 1.00 1.00 N ATOM 0 H GLN A 54 64.755 -16.396 5.761 1.00 1.00 H new ATOM 0 HA GLN A 54 64.640 -15.729 3.625 1.00 1.00 H new ATOM 0 HB2 GLN A 54 65.891 -13.742 4.823 1.00 1.00 H new ATOM 0 HB3 GLN A 54 67.318 -14.325 3.990 1.00 1.00 H new ATOM 0 HG2 GLN A 54 66.325 -12.656 2.547 1.00 1.00 H new ATOM 0 HG3 GLN A 54 65.994 -14.208 1.802 1.00 1.00 H new ATOM 0 HE21 GLN A 54 63.961 -13.822 0.813 1.00 1.00 H new ATOM 0 HE22 GLN A 54 62.535 -13.298 1.715 1.00 1.00 H new ATOM 851 N ARG A 55 67.218 -17.593 3.673 1.00 1.00 N ATOM 852 CA ARG A 55 68.048 -18.516 2.894 1.00 1.00 C ATOM 853 C ARG A 55 69.122 -17.763 2.112 1.00 1.00 C ATOM 854 O ARG A 55 69.208 -17.885 0.889 1.00 1.00 O ATOM 855 CB ARG A 55 67.181 -19.313 1.909 1.00 1.00 C ATOM 856 CG ARG A 55 67.997 -20.477 1.313 1.00 1.00 C ATOM 857 CD ARG A 55 67.897 -21.715 2.213 1.00 1.00 C ATOM 858 NE ARG A 55 68.758 -22.776 1.704 1.00 1.00 N ATOM 859 CZ ARG A 55 69.053 -23.834 2.450 1.00 1.00 C ATOM 860 NH1 ARG A 55 68.569 -23.932 3.658 1.00 1.00 N ATOM 861 NH2 ARG A 55 69.825 -24.774 1.976 1.00 1.00 N ATOM 0 H ARG A 55 67.240 -17.749 4.681 1.00 1.00 H new ATOM 0 HA ARG A 55 68.530 -19.197 3.595 1.00 1.00 H new ATOM 0 HB2 ARG A 55 66.299 -19.700 2.419 1.00 1.00 H new ATOM 0 HB3 ARG A 55 66.828 -18.660 1.111 1.00 1.00 H new ATOM 0 HG2 ARG A 55 67.629 -20.714 0.315 1.00 1.00 H new ATOM 0 HG3 ARG A 55 69.040 -20.181 1.206 1.00 1.00 H new ATOM 0 HD2 ARG A 55 68.187 -21.458 3.232 1.00 1.00 H new ATOM 0 HD3 ARG A 55 66.865 -22.062 2.254 1.00 1.00 H new ATOM 0 HE ARG A 55 69.139 -22.704 0.761 1.00 1.00 H new ATOM 0 HH11 ARG A 55 67.966 -23.197 4.027 1.00 1.00 H new ATOM 0 HH12 ARG A 55 68.794 -24.744 4.233 1.00 1.00 H new ATOM 0 HH21 ARG A 55 70.202 -24.696 1.032 1.00 1.00 H new ATOM 0 HH22 ARG A 55 70.051 -25.586 2.550 1.00 1.00 H new ATOM 875 N ALA A 56 69.944 -17.002 2.830 1.00 1.00 N ATOM 876 CA ALA A 56 71.037 -16.232 2.212 1.00 1.00 C ATOM 877 C ALA A 56 70.685 -15.783 0.794 1.00 1.00 C ATOM 878 O ALA A 56 71.096 -16.409 -0.184 1.00 1.00 O ATOM 879 CB ALA A 56 72.315 -17.078 2.172 1.00 1.00 C ATOM 0 H ALA A 56 69.879 -16.897 3.843 1.00 1.00 H new ATOM 0 HA ALA A 56 71.195 -15.342 2.821 1.00 1.00 H new ATOM 0 HB1 ALA A 56 73.119 -16.502 1.714 1.00 1.00 H new ATOM 0 HB2 ALA A 56 72.600 -17.355 3.187 1.00 1.00 H new ATOM 0 HB3 ALA A 56 72.136 -17.980 1.587 1.00 1.00 H new ATOM 885 N VAL A 57 69.917 -14.701 0.702 1.00 1.00 N ATOM 886 CA VAL A 57 69.495 -14.147 -0.590 1.00 1.00 C ATOM 887 C VAL A 57 70.558 -14.362 -1.667 1.00 1.00 C ATOM 888 O VAL A 57 71.723 -14.433 -1.316 1.00 1.00 O ATOM 889 CB VAL A 57 69.227 -12.646 -0.456 1.00 1.00 C ATOM 890 CG1 VAL A 57 68.090 -12.406 0.534 1.00 1.00 C ATOM 891 CG2 VAL A 57 70.492 -11.935 0.033 1.00 1.00 C ATOM 892 OXT VAL A 57 70.189 -14.445 -2.828 1.00 1.00 O ATOM 0 H VAL A 57 69.570 -14.184 1.510 1.00 1.00 H new ATOM 0 HA VAL A 57 68.585 -14.668 -0.887 1.00 1.00 H new ATOM 0 HB VAL A 57 68.943 -12.248 -1.430 1.00 1.00 H new ATOM 0 HG11 VAL A 57 67.906 -11.335 0.624 1.00 1.00 H new ATOM 0 HG12 VAL A 57 67.187 -12.901 0.178 1.00 1.00 H new ATOM 0 HG13 VAL A 57 68.365 -12.810 1.508 1.00 1.00 H new ATOM 0 HG21 VAL A 57 70.296 -10.867 0.127 1.00 1.00 H new ATOM 0 HG22 VAL A 57 70.783 -12.337 1.003 1.00 1.00 H new ATOM 0 HG23 VAL A 57 71.299 -12.094 -0.683 1.00 1.00 H new