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 (180deg=-0.0476) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.211 F(o=-0.88,f=-0.21) 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= -0.406 F(o=-1.3!,f=-0.41) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 37.430 -13.483 10.445 1.00 1.00 N ATOM 590 CA GLU A 39 38.299 -14.022 11.502 1.00 1.00 C ATOM 591 C GLU A 39 39.786 -13.810 11.156 1.00 1.00 C ATOM 592 O GLU A 39 40.577 -14.753 11.205 1.00 1.00 O ATOM 593 CB GLU A 39 38.027 -15.523 11.691 1.00 1.00 C ATOM 594 CG GLU A 39 37.801 -16.180 10.333 1.00 1.00 C ATOM 595 CD GLU A 39 39.007 -15.956 9.425 1.00 1.00 C ATOM 596 OE1 GLU A 39 39.100 -14.885 8.848 1.00 1.00 O ATOM 597 OE2 GLU A 39 39.821 -16.860 9.323 1.00 1.00 O ATOM 0 HA GLU A 39 38.077 -13.489 12.427 1.00 1.00 H new ATOM 0 HB2 GLU A 39 38.869 -15.994 12.198 1.00 1.00 H new ATOM 0 HB3 GLU A 39 37.152 -15.667 12.325 1.00 1.00 H new ATOM 0 HG2 GLU A 39 37.630 -17.249 10.463 1.00 1.00 H new ATOM 0 HG3 GLU A 39 36.906 -15.768 9.867 1.00 1.00 H new ATOM 604 N PRO A 40 40.180 -12.603 10.801 1.00 1.00 N ATOM 605 CA PRO A 40 41.604 -12.283 10.431 1.00 1.00 C ATOM 606 C PRO A 40 42.569 -12.398 11.611 1.00 1.00 C ATOM 607 O PRO A 40 43.728 -11.993 11.522 1.00 1.00 O ATOM 608 CB PRO A 40 41.526 -10.829 9.928 1.00 1.00 C ATOM 609 CG PRO A 40 40.313 -10.262 10.594 1.00 1.00 C ATOM 610 CD PRO A 40 39.319 -11.415 10.702 1.00 1.00 C ATOM 0 HA PRO A 40 41.994 -12.984 9.693 1.00 1.00 H new ATOM 0 HB2 PRO A 40 42.422 -10.269 10.195 1.00 1.00 H new ATOM 0 HB3 PRO A 40 41.437 -10.790 8.842 1.00 1.00 H new ATOM 0 HG2 PRO A 40 40.558 -9.864 11.579 1.00 1.00 H new ATOM 0 HG3 PRO A 40 39.896 -9.440 10.012 1.00 1.00 H new ATOM 0 HD2 PRO A 40 38.677 -11.311 11.577 1.00 1.00 H new ATOM 0 HD3 PRO A 40 38.666 -11.464 9.831 1.00 1.00 H new ATOM 618 N ILE A 41 42.084 -12.959 12.705 1.00 1.00 N ATOM 619 CA ILE A 41 42.882 -13.147 13.912 1.00 1.00 C ATOM 620 C ILE A 41 43.287 -14.614 14.049 1.00 1.00 C ATOM 621 O ILE A 41 43.666 -15.069 15.129 1.00 1.00 O ATOM 622 CB ILE A 41 42.068 -12.696 15.147 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.549 -12.928 14.904 1.00 1.00 C ATOM 624 CG2 ILE A 41 42.349 -11.218 15.453 1.00 1.00 C ATOM 625 CD1 ILE A 41 39.876 -11.697 14.264 1.00 1.00 C ATOM 0 H ILE A 41 41.126 -13.298 12.785 1.00 1.00 H new ATOM 0 HA ILE A 41 43.787 -12.543 13.844 1.00 1.00 H new ATOM 0 HB ILE A 41 42.372 -13.291 16.008 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.413 -13.794 14.257 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.061 -13.158 15.851 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.771 -10.911 16.324 1.00 1.00 H new ATOM 0 HG22 ILE A 41 43.411 -11.084 15.657 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.065 -10.608 14.595 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.816 -11.900 14.111 1.00 1.00 H new ATOM 0 HD12 ILE A 41 39.989 -10.837 14.924 1.00 1.00 H new ATOM 0 HD13 ILE A 41 40.347 -11.483 13.304 1.00 1.00 H new ATOM 637 N ARG A 42 43.208 -15.346 12.944 1.00 1.00 N ATOM 638 CA ARG A 42 43.577 -16.768 12.933 1.00 1.00 C ATOM 639 C ARG A 42 44.908 -16.962 12.214 1.00 1.00 C ATOM 640 O ARG A 42 44.943 -17.158 10.996 1.00 1.00 O ATOM 641 CB ARG A 42 42.491 -17.591 12.231 1.00 1.00 C ATOM 642 CG ARG A 42 42.849 -19.077 12.302 1.00 1.00 C ATOM 643 CD ARG A 42 41.752 -19.898 11.627 1.00 1.00 C ATOM 644 NE ARG A 42 42.162 -21.293 11.535 1.00 1.00 N ATOM 645 CZ ARG A 42 41.385 -22.198 10.955 1.00 1.00 C ATOM 646 NH1 ARG A 42 40.214 -21.852 10.494 1.00 1.00 N ATOM 647 NH2 ARG A 42 41.792 -23.432 10.847 1.00 1.00 N ATOM 0 H ARG A 42 42.893 -14.985 12.043 1.00 1.00 H new ATOM 0 HA ARG A 42 43.674 -17.108 13.964 1.00 1.00 H new ATOM 0 HB2 ARG A 42 41.525 -17.416 12.704 1.00 1.00 H new ATOM 0 HB3 ARG A 42 42.398 -17.278 11.191 1.00 1.00 H new ATOM 0 HG2 ARG A 42 43.806 -19.255 11.811 1.00 1.00 H new ATOM 0 HG3 ARG A 42 42.962 -19.386 13.341 1.00 1.00 H new ATOM 0 HD2 ARG A 42 40.825 -19.819 12.195 1.00 1.00 H new ATOM 0 HD3 ARG A 42 41.550 -19.503 10.631 1.00 1.00 H new ATOM 0 HE ARG A 42 43.061 -21.578 11.923 1.00 1.00 H new ATOM 0 HH11 ARG A 42 39.897 -20.886 10.580 1.00 1.00 H new ATOM 0 HH12 ARG A 42 39.616 -22.547 10.048 1.00 1.00 H new ATOM 0 HH21 ARG A 42 42.707 -23.701 11.208 1.00 1.00 H new ATOM 0 HH22 ARG A 42 41.195 -24.129 10.401 1.00 1.00 H new ATOM 661 N LYS A 43 46.001 -16.910 12.969 1.00 1.00 N ATOM 662 CA LYS A 43 47.319 -17.086 12.390 1.00 1.00 C ATOM 663 C LYS A 43 48.365 -17.233 13.494 1.00 1.00 C ATOM 664 O LYS A 43 48.169 -16.767 14.616 1.00 1.00 O ATOM 665 CB LYS A 43 47.668 -15.883 11.501 1.00 1.00 C ATOM 666 CG LYS A 43 48.793 -16.240 10.511 1.00 1.00 C ATOM 667 CD LYS A 43 48.268 -17.171 9.401 1.00 1.00 C ATOM 668 CE LYS A 43 49.186 -17.092 8.175 1.00 1.00 C ATOM 669 NZ LYS A 43 50.533 -17.620 8.527 1.00 1.00 N ATOM 0 H LYS A 43 45.996 -16.748 13.976 1.00 1.00 H new ATOM 0 HA LYS A 43 47.316 -17.991 11.782 1.00 1.00 H new ATOM 0 HB2 LYS A 43 46.783 -15.563 10.952 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.978 -15.044 12.123 1.00 1.00 H new ATOM 0 HG2 LYS A 43 49.197 -15.330 10.068 1.00 1.00 H new ATOM 0 HG3 LYS A 43 49.611 -16.726 11.043 1.00 1.00 H new ATOM 0 HD2 LYS A 43 48.222 -18.197 9.766 1.00 1.00 H new ATOM 0 HD3 LYS A 43 47.253 -16.886 9.125 1.00 1.00 H new ATOM 0 HE2 LYS A 43 48.762 -17.668 7.352 1.00 1.00 H new ATOM 0 HE3 LYS A 43 49.266 -16.060 7.834 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 51.096 -17.741 7.661 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 51.014 -16.950 9.161 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 50.432 -18.538 9.005 1.00 1.00 H new ATOM 683 N GLY A 44 49.472 -17.885 13.161 1.00 1.00 N ATOM 684 CA GLY A 44 50.556 -18.095 14.126 1.00 1.00 C ATOM 685 C GLY A 44 51.434 -16.855 14.254 1.00 1.00 C ATOM 686 O GLY A 44 51.482 -16.224 15.310 1.00 1.00 O ATOM 0 H GLY A 44 49.647 -18.278 12.236 1.00 1.00 H new ATOM 0 HA2 GLY A 44 50.135 -18.347 15.099 1.00 1.00 H new ATOM 0 HA3 GLY A 44 51.165 -18.943 13.813 1.00 1.00 H new ATOM 690 N GLN A 45 52.135 -16.517 13.175 1.00 1.00 N ATOM 691 CA GLN A 45 53.020 -15.353 13.184 1.00 1.00 C ATOM 692 C GLN A 45 53.891 -15.354 14.429 1.00 1.00 C ATOM 693 O GLN A 45 53.535 -14.783 15.459 1.00 1.00 O ATOM 694 CB GLN A 45 52.195 -14.065 13.135 1.00 1.00 C ATOM 695 CG GLN A 45 53.113 -12.838 13.241 1.00 1.00 C ATOM 696 CD GLN A 45 54.207 -12.901 12.183 1.00 1.00 C ATOM 697 OE1 GLN A 45 53.916 -13.338 10.990 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 55.356 -12.549 12.453 1.00 1.00 N flip ATOM 0 H GLN A 45 52.109 -17.026 12.291 1.00 1.00 H new ATOM 0 HA GLN A 45 53.663 -15.404 12.305 1.00 1.00 H new ATOM 0 HB2 GLN A 45 51.628 -14.024 12.205 1.00 1.00 H new ATOM 0 HB3 GLN A 45 51.471 -14.058 13.950 1.00 1.00 H new ATOM 0 HG2 GLN A 45 52.529 -11.927 13.115 1.00 1.00 H new ATOM 0 HG3 GLN A 45 53.560 -12.795 14.234 1.00 1.00 H new ATOM 0 HE21 GLN A 45 55.578 -12.208 13.388 1.00 1.00 H new ATOM 0 HE22 GLN A 45 56.085 -12.599 11.741 1.00 1.00 H new ATOM 707 N ARG A 46 55.039 -15.997 14.317 1.00 1.00 N ATOM 708 CA ARG A 46 55.978 -16.069 15.428 1.00 1.00 C ATOM 709 C ARG A 46 57.241 -16.815 15.017 1.00 1.00 C ATOM 710 O ARG A 46 58.288 -16.673 15.646 1.00 1.00 O ATOM 711 CB ARG A 46 55.334 -16.777 16.617 1.00 1.00 C ATOM 712 CG ARG A 46 54.608 -18.031 16.129 1.00 1.00 C ATOM 713 CD ARG A 46 54.060 -18.798 17.331 1.00 1.00 C ATOM 714 NE ARG A 46 55.162 -19.278 18.157 1.00 1.00 N ATOM 715 CZ ARG A 46 55.952 -20.263 17.741 1.00 1.00 C ATOM 716 NH1 ARG A 46 55.751 -20.813 16.574 1.00 1.00 N ATOM 717 NH2 ARG A 46 56.932 -20.677 18.495 1.00 1.00 N ATOM 0 H ARG A 46 55.346 -16.477 13.471 1.00 1.00 H new ATOM 0 HA ARG A 46 56.245 -15.052 15.713 1.00 1.00 H new ATOM 0 HB2 ARG A 46 56.095 -17.046 17.350 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.633 -16.108 17.116 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.795 -17.756 15.457 1.00 1.00 H new ATOM 0 HG3 ARG A 46 55.291 -18.663 15.561 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.408 -18.152 17.919 1.00 1.00 H new ATOM 0 HD3 ARG A 46 53.455 -19.639 16.992 1.00 1.00 H new ATOM 0 HE ARG A 46 55.329 -18.851 19.068 1.00 1.00 H new ATOM 0 HH11 ARG A 46 54.988 -20.487 15.981 1.00 1.00 H new ATOM 0 HH12 ARG A 46 56.357 -21.569 16.255 1.00 1.00 H new ATOM 0 HH21 ARG A 46 57.093 -20.245 19.405 1.00 1.00 H new ATOM 0 HH22 ARG A 46 57.538 -21.433 18.175 1.00 1.00 H new ATOM 731 N ASP A 47 57.134 -17.612 13.958 1.00 1.00 N ATOM 732 CA ASP A 47 58.274 -18.380 13.471 1.00 1.00 C ATOM 733 C ASP A 47 59.060 -17.573 12.449 1.00 1.00 C ATOM 734 O ASP A 47 60.073 -18.035 11.925 1.00 1.00 O ATOM 735 CB ASP A 47 57.797 -19.677 12.822 1.00 1.00 C ATOM 736 CG ASP A 47 56.774 -19.370 11.734 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.337 -18.232 11.662 1.00 1.00 O ATOM 738 OD2 ASP A 47 56.441 -20.277 10.989 1.00 1.00 O ATOM 0 H ASP A 47 56.275 -17.742 13.424 1.00 1.00 H new ATOM 0 HA ASP A 47 58.917 -18.611 14.320 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.645 -20.213 12.395 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.355 -20.329 13.575 1.00 1.00 H new ATOM 743 N LEU A 48 58.589 -16.363 12.169 1.00 1.00 N ATOM 744 CA LEU A 48 59.265 -15.510 11.207 1.00 1.00 C ATOM 745 C LEU A 48 60.670 -15.183 11.711 1.00 1.00 C ATOM 746 O LEU A 48 61.602 -15.033 10.921 1.00 1.00 O ATOM 747 CB LEU A 48 58.467 -14.218 10.978 1.00 1.00 C ATOM 748 CG LEU A 48 59.085 -13.404 9.829 1.00 1.00 C ATOM 749 CD1 LEU A 48 58.859 -14.114 8.481 1.00 1.00 C ATOM 750 CD2 LEU A 48 58.433 -12.018 9.801 1.00 1.00 C ATOM 0 H LEU A 48 57.753 -15.957 12.590 1.00 1.00 H new ATOM 0 HA LEU A 48 59.339 -16.038 10.256 1.00 1.00 H new ATOM 0 HB2 LEU A 48 57.430 -14.460 10.744 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.458 -13.622 11.891 1.00 1.00 H new ATOM 0 HG LEU A 48 60.159 -13.310 9.990 1.00 1.00 H new ATOM 0 HD11 LEU A 48 59.303 -13.523 7.680 1.00 1.00 H new ATOM 0 HD12 LEU A 48 59.324 -15.099 8.506 1.00 1.00 H new ATOM 0 HD13 LEU A 48 57.789 -14.222 8.302 1.00 1.00 H new ATOM 0 HD21 LEU A 48 58.863 -11.430 8.990 1.00 1.00 H new ATOM 0 HD22 LEU A 48 57.360 -12.124 9.643 1.00 1.00 H new ATOM 0 HD23 LEU A 48 58.612 -11.512 10.750 1.00 1.00 H new ATOM 762 N TYR A 49 60.813 -15.066 13.031 1.00 1.00 N ATOM 763 CA TYR A 49 62.110 -14.751 13.621 1.00 1.00 C ATOM 764 C TYR A 49 63.089 -15.912 13.442 1.00 1.00 C ATOM 765 O TYR A 49 64.286 -15.702 13.252 1.00 1.00 O ATOM 766 CB TYR A 49 61.951 -14.414 15.110 1.00 1.00 C ATOM 767 CG TYR A 49 61.054 -13.205 15.253 1.00 1.00 C ATOM 768 CD1 TYR A 49 61.602 -11.918 15.198 1.00 1.00 C ATOM 769 CD2 TYR A 49 59.673 -13.370 15.430 1.00 1.00 C ATOM 770 CE1 TYR A 49 60.773 -10.797 15.326 1.00 1.00 C ATOM 771 CE2 TYR A 49 58.844 -12.247 15.559 1.00 1.00 C ATOM 772 CZ TYR A 49 59.395 -10.961 15.504 1.00 1.00 C ATOM 773 OH TYR A 49 58.578 -9.855 15.629 1.00 1.00 O ATOM 0 H TYR A 49 60.055 -15.183 13.704 1.00 1.00 H new ATOM 0 HA TYR A 49 62.515 -13.881 13.104 1.00 1.00 H new ATOM 0 HB2 TYR A 49 61.525 -15.263 15.644 1.00 1.00 H new ATOM 0 HB3 TYR A 49 62.925 -14.214 15.556 1.00 1.00 H new ATOM 0 HD1 TYR A 49 62.665 -11.790 15.057 1.00 1.00 H new ATOM 0 HD2 TYR A 49 59.248 -14.362 15.467 1.00 1.00 H new ATOM 0 HE1 TYR A 49 61.198 -9.805 15.287 1.00 1.00 H new ATOM 0 HE2 TYR A 49 57.781 -12.374 15.701 1.00 1.00 H new ATOM 0 HH TYR A 49 57.649 -10.146 15.745 1.00 1.00 H new ATOM 783 N SER A 50 62.576 -17.134 13.514 1.00 1.00 N ATOM 784 CA SER A 50 63.415 -18.319 13.361 1.00 1.00 C ATOM 785 C SER A 50 63.897 -18.478 11.919 1.00 1.00 C ATOM 786 O SER A 50 65.045 -18.853 11.672 1.00 1.00 O ATOM 787 CB SER A 50 62.632 -19.561 13.772 1.00 1.00 C ATOM 788 OG SER A 50 63.489 -20.693 13.723 1.00 1.00 O ATOM 0 H SER A 50 61.589 -17.331 13.676 1.00 1.00 H new ATOM 0 HA SER A 50 64.287 -18.198 14.003 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.232 -19.436 14.778 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.781 -19.705 13.106 1.00 1.00 H new ATOM 0 HG SER A 50 62.989 -21.493 13.988 1.00 1.00 H new ATOM 794 N GLY A 51 63.009 -18.200 10.969 1.00 1.00 N ATOM 795 CA GLY A 51 63.353 -18.328 9.550 1.00 1.00 C ATOM 796 C GLY A 51 64.302 -17.217 9.120 1.00 1.00 C ATOM 797 O GLY A 51 64.747 -17.177 7.975 1.00 1.00 O ATOM 0 H GLY A 51 62.055 -17.888 11.149 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.816 -19.298 9.370 1.00 1.00 H new ATOM 0 HA3 GLY A 51 62.446 -18.291 8.947 1.00 1.00 H new ATOM 801 N LEU A 52 64.598 -16.314 10.047 1.00 1.00 N ATOM 802 CA LEU A 52 65.492 -15.199 9.751 1.00 1.00 C ATOM 803 C LEU A 52 66.895 -15.721 9.437 1.00 1.00 C ATOM 804 O LEU A 52 67.563 -15.234 8.529 1.00 1.00 O ATOM 805 CB LEU A 52 65.534 -14.201 10.934 1.00 1.00 C ATOM 806 CG LEU A 52 65.767 -12.765 10.427 1.00 1.00 C ATOM 807 CD1 LEU A 52 67.032 -12.714 9.562 1.00 1.00 C ATOM 808 CD2 LEU A 52 64.542 -12.280 9.610 1.00 1.00 C ATOM 0 H LEU A 52 64.237 -16.330 11.001 1.00 1.00 H new ATOM 0 HA LEU A 52 65.111 -14.670 8.877 1.00 1.00 H new ATOM 0 HB2 LEU A 52 64.597 -14.248 11.490 1.00 1.00 H new ATOM 0 HB3 LEU A 52 66.329 -14.482 11.625 1.00 1.00 H new ATOM 0 HG LEU A 52 65.898 -12.105 11.285 1.00 1.00 H new ATOM 0 HD11 LEU A 52 67.190 -11.695 9.208 1.00 1.00 H new ATOM 0 HD12 LEU A 52 67.891 -13.029 10.155 1.00 1.00 H new ATOM 0 HD13 LEU A 52 66.916 -13.381 8.708 1.00 1.00 H new ATOM 0 HD21 LEU A 52 64.719 -11.264 9.257 1.00 1.00 H new ATOM 0 HD22 LEU A 52 64.390 -12.939 8.755 1.00 1.00 H new ATOM 0 HD23 LEU A 52 63.654 -12.295 10.242 1.00 1.00 H new ATOM 820 N ASN A 53 67.327 -16.718 10.191 1.00 1.00 N ATOM 821 CA ASN A 53 68.649 -17.305 9.978 1.00 1.00 C ATOM 822 C ASN A 53 68.628 -18.203 8.747 1.00 1.00 C ATOM 823 O ASN A 53 69.188 -19.299 8.753 1.00 1.00 O ATOM 824 CB ASN A 53 69.076 -18.114 11.209 1.00 1.00 C ATOM 825 CG ASN A 53 68.741 -17.336 12.477 1.00 1.00 C ATOM 826 OD1 ASN A 53 68.640 -16.033 12.427 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 68.561 -17.928 13.541 1.00 1.00 N flip ATOM 0 H ASN A 53 66.791 -17.138 10.950 1.00 1.00 H new ATOM 0 HA ASN A 53 69.368 -16.501 9.820 1.00 1.00 H new ATOM 0 HB2 ASN A 53 68.567 -19.078 11.217 1.00 1.00 H new ATOM 0 HB3 ASN A 53 70.146 -18.319 11.168 1.00 1.00 H new ATOM 0 HD21 ASN A 53 68.640 -18.944 13.579 1.00 1.00 H new ATOM 0 HD22 ASN A 53 68.333 -17.402 14.385 1.00 1.00 H new ATOM 834 N GLN A 54 67.985 -17.721 7.686 1.00 1.00 N ATOM 835 CA GLN A 54 67.904 -18.480 6.437 1.00 1.00 C ATOM 836 C GLN A 54 69.276 -18.580 5.776 1.00 1.00 C ATOM 837 O GLN A 54 69.378 -18.662 4.553 1.00 1.00 O ATOM 838 CB GLN A 54 66.928 -17.820 5.460 1.00 1.00 C ATOM 839 CG GLN A 54 67.215 -16.321 5.383 1.00 1.00 C ATOM 840 CD GLN A 54 66.344 -15.679 4.312 1.00 1.00 C ATOM 841 OE1 GLN A 54 65.189 -16.065 4.136 1.00 1.00 O ATOM 842 NE2 GLN A 54 66.834 -14.720 3.576 1.00 1.00 N ATOM 0 H GLN A 54 67.515 -16.816 7.664 1.00 1.00 H new ATOM 0 HA GLN A 54 67.546 -19.480 6.684 1.00 1.00 H new ATOM 0 HB2 GLN A 54 67.026 -18.270 4.472 1.00 1.00 H new ATOM 0 HB3 GLN A 54 65.902 -17.988 5.786 1.00 1.00 H new ATOM 0 HG2 GLN A 54 67.021 -15.855 6.349 1.00 1.00 H new ATOM 0 HG3 GLN A 54 68.268 -16.155 5.155 1.00 1.00 H new ATOM 0 HE21 GLN A 54 67.792 -14.402 3.724 1.00 1.00 H new ATOM 0 HE22 GLN A 54 66.259 -14.288 2.852 1.00 1.00 H new ATOM 851 N ARG A 55 70.319 -18.561 6.594 1.00 1.00 N ATOM 852 CA ARG A 55 71.689 -18.651 6.093 1.00 1.00 C ATOM 853 C ARG A 55 71.987 -17.500 5.155 1.00 1.00 C ATOM 854 O ARG A 55 71.254 -17.249 4.199 1.00 1.00 O ATOM 855 CB ARG A 55 71.905 -19.991 5.369 1.00 1.00 C ATOM 856 CG ARG A 55 73.275 -20.036 4.665 1.00 1.00 C ATOM 857 CD ARG A 55 74.401 -19.843 5.682 1.00 1.00 C ATOM 858 NE ARG A 55 75.688 -20.172 5.084 1.00 1.00 N ATOM 859 CZ ARG A 55 76.814 -19.988 5.759 1.00 1.00 C ATOM 860 NH1 ARG A 55 76.767 -19.530 6.979 1.00 1.00 N ATOM 861 NH2 ARG A 55 77.963 -20.270 5.207 1.00 1.00 N ATOM 0 H ARG A 55 70.246 -18.484 7.608 1.00 1.00 H new ATOM 0 HA ARG A 55 72.371 -18.595 6.942 1.00 1.00 H new ATOM 0 HB2 ARG A 55 71.836 -20.809 6.086 1.00 1.00 H new ATOM 0 HB3 ARG A 55 71.113 -20.142 4.636 1.00 1.00 H new ATOM 0 HG2 ARG A 55 73.397 -20.991 4.154 1.00 1.00 H new ATOM 0 HG3 ARG A 55 73.326 -19.258 3.904 1.00 1.00 H new ATOM 0 HD2 ARG A 55 74.409 -18.811 6.033 1.00 1.00 H new ATOM 0 HD3 ARG A 55 74.225 -20.475 6.553 1.00 1.00 H new ATOM 0 HE ARG A 55 75.723 -20.548 4.136 1.00 1.00 H new ATOM 0 HH11 ARG A 55 75.867 -19.315 7.409 1.00 1.00 H new ATOM 0 HH12 ARG A 55 77.630 -19.386 7.503 1.00 1.00 H new ATOM 0 HH21 ARG A 55 77.996 -20.633 4.254 1.00 1.00 H new ATOM 0 HH22 ARG A 55 78.828 -20.128 5.728 1.00 1.00 H new ATOM 875 N ALA A 56 73.077 -16.817 5.441 1.00 1.00 N ATOM 876 CA ALA A 56 73.493 -15.687 4.616 1.00 1.00 C ATOM 877 C ALA A 56 72.346 -14.705 4.433 1.00 1.00 C ATOM 878 O ALA A 56 71.904 -14.448 3.314 1.00 1.00 O ATOM 879 CB ALA A 56 73.943 -16.190 3.249 1.00 1.00 C ATOM 0 H ALA A 56 73.691 -17.018 6.231 1.00 1.00 H new ATOM 0 HA ALA A 56 74.317 -15.179 5.117 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.253 -15.345 2.634 1.00 1.00 H new ATOM 0 HB2 ALA A 56 74.781 -16.876 3.372 1.00 1.00 H new ATOM 0 HB3 ALA A 56 73.117 -16.709 2.762 1.00 1.00 H new ATOM 885 N VAL A 57 71.869 -14.164 5.541 1.00 1.00 N ATOM 886 CA VAL A 57 70.774 -13.208 5.508 1.00 1.00 C ATOM 887 C VAL A 57 70.994 -12.167 4.413 1.00 1.00 C ATOM 888 O VAL A 57 72.141 -11.827 4.168 1.00 1.00 O ATOM 889 CB VAL A 57 70.658 -12.506 6.860 1.00 1.00 C ATOM 890 CG1 VAL A 57 70.341 -13.532 7.949 1.00 1.00 C ATOM 891 CG2 VAL A 57 71.979 -11.805 7.191 1.00 1.00 C ATOM 892 OXT VAL A 57 70.014 -11.726 3.836 1.00 1.00 O ATOM 0 H VAL A 57 72.223 -14.370 6.475 1.00 1.00 H new ATOM 0 HA VAL A 57 69.853 -13.751 5.294 1.00 1.00 H new ATOM 0 HB VAL A 57 69.857 -11.769 6.813 1.00 1.00 H new ATOM 0 HG11 VAL A 57 70.259 -13.027 8.912 1.00 1.00 H new ATOM 0 HG12 VAL A 57 69.398 -14.028 7.718 1.00 1.00 H new ATOM 0 HG13 VAL A 57 71.139 -14.273 7.994 1.00 1.00 H new ATOM 0 HG21 VAL A 57 71.894 -11.305 8.156 1.00 1.00 H new ATOM 0 HG22 VAL A 57 72.781 -12.542 7.234 1.00 1.00 H new ATOM 0 HG23 VAL A 57 72.203 -11.069 6.419 1.00 1.00 H new