USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 155 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 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 42 LYS NZ :NH3+ 128:sc= -0.13 (180deg=-0.686) USER MOD Single : A 46 SER OG : rot 81:sc= 0.519 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-2.8!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 585 N ALA A 36 15.032 0.126 -31.584 1.00 0.00 N ATOM 586 CA ALA A 36 15.449 1.521 -31.660 1.00 0.00 C ATOM 587 C ALA A 36 16.914 1.634 -32.068 1.00 0.00 C ATOM 588 O ALA A 36 17.265 2.414 -32.954 1.00 0.00 O ATOM 589 CB ALA A 36 15.215 2.215 -30.327 1.00 0.00 C ATOM 0 HA ALA A 36 14.847 2.014 -32.424 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.531 3.256 -30.398 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.155 2.174 -30.076 1.00 0.00 H new ATOM 0 HB3 ALA A 36 15.791 1.713 -29.550 1.00 0.00 H new ATOM 595 N LYS A 37 17.767 0.852 -31.416 1.00 0.00 N ATOM 596 CA LYS A 37 19.196 0.863 -31.710 1.00 0.00 C ATOM 597 C LYS A 37 19.452 0.522 -33.174 1.00 0.00 C ATOM 598 O LYS A 37 20.212 1.207 -33.859 1.00 0.00 O ATOM 599 CB LYS A 37 19.931 -0.129 -30.807 1.00 0.00 C ATOM 600 CG LYS A 37 21.442 -0.082 -30.955 1.00 0.00 C ATOM 601 CD LYS A 37 22.103 0.531 -29.731 1.00 0.00 C ATOM 602 CE LYS A 37 23.610 0.642 -29.909 1.00 0.00 C ATOM 603 NZ LYS A 37 24.209 1.623 -28.962 1.00 0.00 N ATOM 0 H LYS A 37 17.494 0.202 -30.679 1.00 0.00 H new ATOM 0 HA LYS A 37 19.574 1.867 -31.518 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.670 0.075 -29.769 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.584 -1.138 -31.031 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.825 -1.091 -31.110 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.704 0.498 -31.840 1.00 0.00 H new ATOM 0 HD2 LYS A 37 21.683 1.520 -29.546 1.00 0.00 H new ATOM 0 HD3 LYS A 37 21.883 -0.078 -28.854 1.00 0.00 H new ATOM 0 HE2 LYS A 37 24.067 -0.336 -29.756 1.00 0.00 H new ATOM 0 HE3 LYS A 37 23.834 0.942 -30.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 25.237 1.670 -29.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 23.792 2.562 -29.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 24.018 1.323 -27.985 1.00 0.00 H new ATOM 617 N THR A 38 18.813 -0.542 -33.650 1.00 0.00 N ATOM 618 CA THR A 38 18.972 -0.975 -35.033 1.00 0.00 C ATOM 619 C THR A 38 18.549 0.122 -36.003 1.00 0.00 C ATOM 620 O THR A 38 19.234 0.388 -36.991 1.00 0.00 O ATOM 621 CB THR A 38 18.150 -2.245 -35.322 1.00 0.00 C ATOM 622 OG1 THR A 38 16.863 -2.148 -34.702 1.00 0.00 O ATOM 623 CG2 THR A 38 18.871 -3.484 -34.813 1.00 0.00 C ATOM 0 H THR A 38 18.180 -1.120 -33.098 1.00 0.00 H new ATOM 0 HA THR A 38 20.030 -1.196 -35.176 1.00 0.00 H new ATOM 0 HB THR A 38 18.027 -2.333 -36.401 1.00 0.00 H new ATOM 0 HG1 THR A 38 16.346 -2.959 -34.892 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.271 -4.368 -35.028 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.838 -3.572 -35.309 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.021 -3.401 -33.737 1.00 0.00 H new ATOM 631 N ASP A 39 17.418 0.757 -35.716 1.00 0.00 N ATOM 632 CA ASP A 39 16.905 1.827 -36.563 1.00 0.00 C ATOM 633 C ASP A 39 17.896 2.985 -36.635 1.00 0.00 C ATOM 634 O ASP A 39 18.159 3.524 -37.710 1.00 0.00 O ATOM 635 CB ASP A 39 15.559 2.324 -36.035 1.00 0.00 C ATOM 636 CG ASP A 39 14.936 3.374 -36.934 1.00 0.00 C ATOM 637 OD1 ASP A 39 15.441 4.515 -36.950 1.00 0.00 O ATOM 638 OD2 ASP A 39 13.942 3.054 -37.620 1.00 0.00 O ATOM 0 H ASP A 39 16.839 0.549 -34.903 1.00 0.00 H new ATOM 0 HA ASP A 39 16.767 1.427 -37.567 1.00 0.00 H new ATOM 0 HB2 ASP A 39 14.876 1.480 -35.939 1.00 0.00 H new ATOM 0 HB3 ASP A 39 15.695 2.739 -35.036 1.00 0.00 H new ATOM 643 N ALA A 40 18.441 3.363 -35.483 1.00 0.00 N ATOM 644 CA ALA A 40 19.402 4.457 -35.416 1.00 0.00 C ATOM 645 C ALA A 40 20.650 4.142 -36.235 1.00 0.00 C ATOM 646 O ALA A 40 21.126 4.977 -37.003 1.00 0.00 O ATOM 647 CB ALA A 40 19.777 4.741 -33.969 1.00 0.00 C ATOM 0 H ALA A 40 18.233 2.928 -34.584 1.00 0.00 H new ATOM 0 HA ALA A 40 18.935 5.345 -35.841 1.00 0.00 H new ATOM 0 HB1 ALA A 40 20.495 5.560 -33.933 1.00 0.00 H new ATOM 0 HB2 ALA A 40 18.884 5.017 -33.409 1.00 0.00 H new ATOM 0 HB3 ALA A 40 20.221 3.849 -33.527 1.00 0.00 H new ATOM 653 N ALA A 41 21.173 2.932 -36.066 1.00 0.00 N ATOM 654 CA ALA A 41 22.365 2.508 -36.791 1.00 0.00 C ATOM 655 C ALA A 41 22.117 2.496 -38.295 1.00 0.00 C ATOM 656 O ALA A 41 22.981 2.886 -39.081 1.00 0.00 O ATOM 657 CB ALA A 41 22.808 1.132 -36.317 1.00 0.00 C ATOM 0 H ALA A 41 20.791 2.229 -35.434 1.00 0.00 H new ATOM 0 HA ALA A 41 23.160 3.225 -36.586 1.00 0.00 H new ATOM 0 HB1 ALA A 41 23.699 0.827 -36.866 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.034 1.170 -35.251 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.009 0.412 -36.493 1.00 0.00 H new ATOM 663 N LYS A 42 20.931 2.047 -38.692 1.00 0.00 N ATOM 664 CA LYS A 42 20.568 1.985 -40.102 1.00 0.00 C ATOM 665 C LYS A 42 20.428 3.385 -40.690 1.00 0.00 C ATOM 666 O LYS A 42 20.802 3.627 -41.837 1.00 0.00 O ATOM 667 CB LYS A 42 19.259 1.212 -40.280 1.00 0.00 C ATOM 668 CG LYS A 42 19.286 0.228 -41.437 1.00 0.00 C ATOM 669 CD LYS A 42 20.171 -0.969 -41.130 1.00 0.00 C ATOM 670 CE LYS A 42 19.425 -2.021 -40.325 1.00 0.00 C ATOM 671 NZ LYS A 42 18.257 -2.566 -41.070 1.00 0.00 N ATOM 0 H LYS A 42 20.204 1.720 -38.055 1.00 0.00 H new ATOM 0 HA LYS A 42 21.365 1.465 -40.634 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.038 0.672 -39.360 1.00 0.00 H new ATOM 0 HB3 LYS A 42 18.446 1.921 -40.436 1.00 0.00 H new ATOM 0 HG2 LYS A 42 18.273 -0.113 -41.650 1.00 0.00 H new ATOM 0 HG3 LYS A 42 19.649 0.730 -42.334 1.00 0.00 H new ATOM 0 HD2 LYS A 42 20.528 -1.408 -42.062 1.00 0.00 H new ATOM 0 HD3 LYS A 42 21.050 -0.640 -40.575 1.00 0.00 H new ATOM 0 HE2 LYS A 42 20.105 -2.834 -40.072 1.00 0.00 H new ATOM 0 HE3 LYS A 42 19.085 -1.585 -39.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 18.306 -3.605 -41.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 17.377 -2.265 -40.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 18.271 -2.209 -42.047 1.00 0.00 H new ATOM 685 N GLU A 43 19.887 4.304 -39.896 1.00 0.00 N ATOM 686 CA GLU A 43 19.699 5.681 -40.339 1.00 0.00 C ATOM 687 C GLU A 43 21.042 6.374 -40.545 1.00 0.00 C ATOM 688 O GLU A 43 21.261 7.036 -41.560 1.00 0.00 O ATOM 689 CB GLU A 43 18.862 6.458 -39.320 1.00 0.00 C ATOM 690 CG GLU A 43 18.342 7.785 -39.846 1.00 0.00 C ATOM 691 CD GLU A 43 18.821 8.966 -39.025 1.00 0.00 C ATOM 692 OE1 GLU A 43 20.042 9.226 -39.016 1.00 0.00 O ATOM 693 OE2 GLU A 43 17.974 9.631 -38.392 1.00 0.00 O ATOM 0 H GLU A 43 19.571 4.120 -38.944 1.00 0.00 H new ATOM 0 HA GLU A 43 19.171 5.660 -41.292 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.017 5.843 -39.012 1.00 0.00 H new ATOM 0 HB3 GLU A 43 19.465 6.640 -38.430 1.00 0.00 H new ATOM 0 HG2 GLU A 43 18.662 7.912 -40.880 1.00 0.00 H new ATOM 0 HG3 GLU A 43 17.252 7.768 -39.850 1.00 0.00 H new ATOM 700 N ILE A 44 21.937 6.218 -39.576 1.00 0.00 N ATOM 701 CA ILE A 44 23.259 6.828 -39.651 1.00 0.00 C ATOM 702 C ILE A 44 24.113 6.160 -40.723 1.00 0.00 C ATOM 703 O ILE A 44 24.938 6.808 -41.367 1.00 0.00 O ATOM 704 CB ILE A 44 23.994 6.747 -38.300 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.212 5.286 -37.901 1.00 0.00 C ATOM 706 CG2 ILE A 44 23.210 7.484 -37.225 1.00 0.00 C ATOM 707 CD1 ILE A 44 24.912 5.122 -36.570 1.00 0.00 C ATOM 0 H ILE A 44 21.771 5.674 -38.729 1.00 0.00 H new ATOM 0 HA ILE A 44 23.109 7.876 -39.911 1.00 0.00 H new ATOM 0 HB ILE A 44 24.968 7.225 -38.403 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.247 4.781 -37.860 1.00 0.00 H new ATOM 0 HG13 ILE A 44 24.798 4.790 -38.674 1.00 0.00 H new ATOM 0 HG21 ILE A 44 23.743 7.418 -36.276 1.00 0.00 H new ATOM 0 HG22 ILE A 44 23.101 8.531 -37.507 1.00 0.00 H new ATOM 0 HG23 ILE A 44 22.224 7.032 -37.120 1.00 0.00 H new ATOM 0 HD11 ILE A 44 25.033 4.061 -36.351 1.00 0.00 H new ATOM 0 HD12 ILE A 44 25.892 5.598 -36.613 1.00 0.00 H new ATOM 0 HD13 ILE A 44 24.316 5.589 -35.786 1.00 0.00 H new ATOM 719 N ASP A 45 23.907 4.861 -40.911 1.00 0.00 N ATOM 720 CA ASP A 45 24.656 4.104 -41.907 1.00 0.00 C ATOM 721 C ASP A 45 24.275 4.539 -43.319 1.00 0.00 C ATOM 722 O ASP A 45 25.141 4.775 -44.161 1.00 0.00 O ATOM 723 CB ASP A 45 24.404 2.605 -41.736 1.00 0.00 C ATOM 724 CG ASP A 45 25.344 1.761 -42.573 1.00 0.00 C ATOM 725 OD1 ASP A 45 26.520 1.615 -42.179 1.00 0.00 O ATOM 726 OD2 ASP A 45 24.904 1.245 -43.622 1.00 0.00 O ATOM 0 H ASP A 45 23.227 4.310 -40.386 1.00 0.00 H new ATOM 0 HA ASP A 45 25.717 4.305 -41.758 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.518 2.338 -40.685 1.00 0.00 H new ATOM 0 HB3 ASP A 45 23.374 2.379 -42.012 1.00 0.00 H new ATOM 731 N SER A 46 22.974 4.642 -43.570 1.00 0.00 N ATOM 732 CA SER A 46 22.478 5.044 -44.881 1.00 0.00 C ATOM 733 C SER A 46 22.810 6.506 -45.163 1.00 0.00 C ATOM 734 O SER A 46 23.232 6.857 -46.265 1.00 0.00 O ATOM 735 CB SER A 46 20.966 4.827 -44.966 1.00 0.00 C ATOM 736 OG SER A 46 20.634 3.464 -44.763 1.00 0.00 O ATOM 0 H SER A 46 22.244 4.453 -42.883 1.00 0.00 H new ATOM 0 HA SER A 46 22.970 4.427 -45.633 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.465 5.442 -44.219 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.603 5.152 -45.941 1.00 0.00 H new ATOM 0 HG SER A 46 20.629 3.268 -43.803 1.00 0.00 H new ATOM 742 N TYR A 47 22.616 7.354 -44.159 1.00 0.00 N ATOM 743 CA TYR A 47 22.892 8.779 -44.299 1.00 0.00 C ATOM 744 C TYR A 47 24.384 9.028 -44.498 1.00 0.00 C ATOM 745 O TYR A 47 24.783 9.909 -45.260 1.00 0.00 O ATOM 746 CB TYR A 47 22.398 9.538 -43.066 1.00 0.00 C ATOM 747 CG TYR A 47 20.951 9.969 -43.160 1.00 0.00 C ATOM 748 CD1 TYR A 47 19.951 9.050 -43.455 1.00 0.00 C ATOM 749 CD2 TYR A 47 20.585 11.293 -42.955 1.00 0.00 C ATOM 750 CE1 TYR A 47 18.628 9.439 -43.543 1.00 0.00 C ATOM 751 CE2 TYR A 47 19.265 11.690 -43.039 1.00 0.00 C ATOM 752 CZ TYR A 47 18.290 10.760 -43.334 1.00 0.00 C ATOM 753 OH TYR A 47 16.974 11.151 -43.420 1.00 0.00 O ATOM 0 H TYR A 47 22.269 7.080 -43.240 1.00 0.00 H new ATOM 0 HA TYR A 47 22.361 9.142 -45.179 1.00 0.00 H new ATOM 0 HB2 TYR A 47 22.524 8.907 -42.186 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.022 10.419 -42.918 1.00 0.00 H new ATOM 0 HD1 TYR A 47 20.212 8.015 -43.618 1.00 0.00 H new ATOM 0 HD2 TYR A 47 21.346 12.025 -42.726 1.00 0.00 H new ATOM 0 HE1 TYR A 47 17.863 8.713 -43.774 1.00 0.00 H new ATOM 0 HE2 TYR A 47 18.997 12.723 -42.875 1.00 0.00 H new ATOM 0 HH TYR A 47 16.906 12.113 -43.245 1.00 0.00 H new ATOM 763 N LYS A 48 25.206 8.243 -43.809 1.00 0.00 N ATOM 764 CA LYS A 48 26.654 8.375 -43.909 1.00 0.00 C ATOM 765 C LYS A 48 27.149 7.910 -45.275 1.00 0.00 C ATOM 766 O LYS A 48 27.982 8.566 -45.900 1.00 0.00 O ATOM 767 CB LYS A 48 27.339 7.566 -42.805 1.00 0.00 C ATOM 768 CG LYS A 48 28.855 7.599 -42.878 1.00 0.00 C ATOM 769 CD LYS A 48 29.411 6.333 -43.508 1.00 0.00 C ATOM 770 CE LYS A 48 30.031 5.416 -42.465 1.00 0.00 C ATOM 771 NZ LYS A 48 30.996 4.458 -43.071 1.00 0.00 N ATOM 0 H LYS A 48 24.893 7.508 -43.175 1.00 0.00 H new ATOM 0 HA LYS A 48 26.907 9.428 -43.789 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.022 7.950 -41.835 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.003 6.531 -42.863 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.173 8.465 -43.458 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.266 7.718 -41.875 1.00 0.00 H new ATOM 0 HD2 LYS A 48 28.613 5.805 -44.030 1.00 0.00 H new ATOM 0 HD3 LYS A 48 30.161 6.596 -44.254 1.00 0.00 H new ATOM 0 HE2 LYS A 48 30.540 6.016 -41.711 1.00 0.00 H new ATOM 0 HE3 LYS A 48 29.243 4.863 -41.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 31.396 3.851 -42.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 30.505 3.868 -43.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 31.762 4.985 -43.537 1.00 0.00 H new ATOM 785 N ILE A 49 26.630 6.775 -45.733 1.00 0.00 N ATOM 786 CA ILE A 49 27.017 6.225 -47.026 1.00 0.00 C ATOM 787 C ILE A 49 26.473 7.073 -48.170 1.00 0.00 C ATOM 788 O ILE A 49 27.156 7.296 -49.169 1.00 0.00 O ATOM 789 CB ILE A 49 26.520 4.777 -47.193 1.00 0.00 C ATOM 790 CG1 ILE A 49 27.104 3.884 -46.096 1.00 0.00 C ATOM 791 CG2 ILE A 49 26.891 4.245 -48.569 1.00 0.00 C ATOM 792 CD1 ILE A 49 26.271 2.653 -45.812 1.00 0.00 C ATOM 0 H ILE A 49 25.940 6.219 -45.227 1.00 0.00 H new ATOM 0 HA ILE A 49 28.106 6.233 -47.059 1.00 0.00 H new ATOM 0 HB ILE A 49 25.434 4.769 -47.102 1.00 0.00 H new ATOM 0 HG12 ILE A 49 28.108 3.574 -46.387 1.00 0.00 H new ATOM 0 HG13 ILE A 49 27.203 4.466 -45.179 1.00 0.00 H new ATOM 0 HG21 ILE A 49 26.533 3.221 -48.672 1.00 0.00 H new ATOM 0 HG22 ILE A 49 26.432 4.869 -49.336 1.00 0.00 H new ATOM 0 HG23 ILE A 49 27.974 4.264 -48.686 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.745 2.067 -45.024 1.00 0.00 H new ATOM 0 HD12 ILE A 49 25.274 2.955 -45.490 1.00 0.00 H new ATOM 0 HD13 ILE A 49 26.193 2.050 -46.716 1.00 0.00 H new ATOM 804 N GLN A 50 25.240 7.544 -48.015 1.00 0.00 N ATOM 805 CA GLN A 50 24.604 8.369 -49.035 1.00 0.00 C ATOM 806 C GLN A 50 25.287 9.729 -49.140 1.00 0.00 C ATOM 807 O GLN A 50 25.550 10.221 -50.237 1.00 0.00 O ATOM 808 CB GLN A 50 23.119 8.555 -48.719 1.00 0.00 C ATOM 809 CG GLN A 50 22.333 9.204 -49.846 1.00 0.00 C ATOM 810 CD GLN A 50 21.899 10.618 -49.517 1.00 0.00 C ATOM 811 OE1 GLN A 50 22.692 11.427 -49.033 1.00 0.00 O ATOM 812 NE2 GLN A 50 20.633 10.925 -49.777 1.00 0.00 N ATOM 0 H GLN A 50 24.662 7.368 -47.193 1.00 0.00 H new ATOM 0 HA GLN A 50 24.703 7.858 -49.992 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.680 7.583 -48.494 1.00 0.00 H new ATOM 0 HB3 GLN A 50 23.021 9.165 -47.821 1.00 0.00 H new ATOM 0 HG2 GLN A 50 22.943 9.216 -50.749 1.00 0.00 H new ATOM 0 HG3 GLN A 50 21.453 8.600 -50.065 1.00 0.00 H new ATOM 0 HE21 GLN A 50 20.010 10.224 -50.178 1.00 0.00 H new ATOM 0 HE22 GLN A 50 20.284 11.862 -49.575 1.00 0.00 H new ATOM 821 N LYS A 51 25.573 10.332 -47.991 1.00 0.00 N ATOM 822 CA LYS A 51 26.226 11.635 -47.951 1.00 0.00 C ATOM 823 C LYS A 51 27.658 11.541 -48.468 1.00 0.00 C ATOM 824 O LYS A 51 28.101 12.379 -49.253 1.00 0.00 O ATOM 825 CB LYS A 51 26.223 12.187 -46.524 1.00 0.00 C ATOM 826 CG LYS A 51 26.775 13.598 -46.417 1.00 0.00 C ATOM 827 CD LYS A 51 27.376 13.859 -45.046 1.00 0.00 C ATOM 828 CE LYS A 51 28.810 14.354 -45.150 1.00 0.00 C ATOM 829 NZ LYS A 51 29.436 14.527 -43.810 1.00 0.00 N ATOM 0 H LYS A 51 25.362 9.938 -47.074 1.00 0.00 H new ATOM 0 HA LYS A 51 25.668 12.313 -48.597 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.203 12.175 -46.141 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.811 11.526 -45.887 1.00 0.00 H new ATOM 0 HG2 LYS A 51 27.535 13.752 -47.184 1.00 0.00 H new ATOM 0 HG3 LYS A 51 25.978 14.317 -46.609 1.00 0.00 H new ATOM 0 HD2 LYS A 51 26.773 14.597 -44.518 1.00 0.00 H new ATOM 0 HD3 LYS A 51 27.348 12.943 -44.455 1.00 0.00 H new ATOM 0 HE2 LYS A 51 29.397 13.647 -45.736 1.00 0.00 H new ATOM 0 HE3 LYS A 51 28.828 15.304 -45.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 30.413 14.865 -43.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 28.891 15.221 -43.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 29.442 13.615 -43.309 1.00 0.00 H new ATOM 843 N ASP A 52 28.377 10.515 -48.024 1.00 0.00 N ATOM 844 CA ASP A 52 29.758 10.310 -48.444 1.00 0.00 C ATOM 845 C ASP A 52 29.837 10.051 -49.946 1.00 0.00 C ATOM 846 O ASP A 52 30.700 10.594 -50.636 1.00 0.00 O ATOM 847 CB ASP A 52 30.378 9.140 -47.679 1.00 0.00 C ATOM 848 CG ASP A 52 30.755 9.512 -46.259 1.00 0.00 C ATOM 849 OD1 ASP A 52 30.434 10.643 -45.836 1.00 0.00 O ATOM 850 OD2 ASP A 52 31.370 8.672 -45.569 1.00 0.00 O ATOM 0 H ASP A 52 28.026 9.813 -47.373 1.00 0.00 H new ATOM 0 HA ASP A 52 30.318 11.218 -48.220 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.673 8.309 -47.659 1.00 0.00 H new ATOM 0 HB3 ASP A 52 31.265 8.793 -48.208 1.00 0.00 H new ATOM 855 N LYS A 53 28.931 9.218 -50.445 1.00 0.00 N ATOM 856 CA LYS A 53 28.896 8.886 -51.865 1.00 0.00 C ATOM 857 C LYS A 53 28.495 10.099 -52.698 1.00 0.00 C ATOM 858 O LYS A 53 29.035 10.326 -53.780 1.00 0.00 O ATOM 859 CB LYS A 53 27.920 7.735 -52.117 1.00 0.00 C ATOM 860 CG LYS A 53 28.180 6.990 -53.415 1.00 0.00 C ATOM 861 CD LYS A 53 28.652 5.569 -53.157 1.00 0.00 C ATOM 862 CE LYS A 53 30.142 5.523 -52.855 1.00 0.00 C ATOM 863 NZ LYS A 53 30.588 4.154 -52.473 1.00 0.00 N ATOM 0 H LYS A 53 28.210 8.760 -49.887 1.00 0.00 H new ATOM 0 HA LYS A 53 29.897 8.577 -52.165 1.00 0.00 H new ATOM 0 HB2 LYS A 53 27.978 7.032 -51.286 1.00 0.00 H new ATOM 0 HB3 LYS A 53 26.903 8.128 -52.131 1.00 0.00 H new ATOM 0 HG2 LYS A 53 27.268 6.969 -54.012 1.00 0.00 H new ATOM 0 HG3 LYS A 53 28.931 7.524 -53.998 1.00 0.00 H new ATOM 0 HD2 LYS A 53 28.097 5.146 -52.320 1.00 0.00 H new ATOM 0 HD3 LYS A 53 28.437 4.949 -54.027 1.00 0.00 H new ATOM 0 HE2 LYS A 53 30.700 5.856 -53.730 1.00 0.00 H new ATOM 0 HE3 LYS A 53 30.371 6.218 -52.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 31.609 4.164 -52.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 30.074 3.846 -51.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 30.393 3.495 -53.254 1.00 0.00 H new ATOM 877 N GLU A 54 27.545 10.875 -52.185 1.00 0.00 N ATOM 878 CA GLU A 54 27.072 12.065 -52.883 1.00 0.00 C ATOM 879 C GLU A 54 28.163 13.130 -52.942 1.00 0.00 C ATOM 880 O GLU A 54 28.339 13.799 -53.961 1.00 0.00 O ATOM 881 CB GLU A 54 25.830 12.629 -52.190 1.00 0.00 C ATOM 882 CG GLU A 54 25.142 13.731 -52.979 1.00 0.00 C ATOM 883 CD GLU A 54 25.444 15.114 -52.435 1.00 0.00 C ATOM 884 OE1 GLU A 54 26.613 15.366 -52.073 1.00 0.00 O ATOM 885 OE2 GLU A 54 24.514 15.944 -52.371 1.00 0.00 O ATOM 0 H GLU A 54 27.088 10.701 -51.290 1.00 0.00 H new ATOM 0 HA GLU A 54 26.812 11.779 -53.902 1.00 0.00 H new ATOM 0 HB2 GLU A 54 25.121 11.819 -52.018 1.00 0.00 H new ATOM 0 HB3 GLU A 54 26.114 13.017 -51.212 1.00 0.00 H new ATOM 0 HG2 GLU A 54 25.457 13.678 -54.021 1.00 0.00 H new ATOM 0 HG3 GLU A 54 24.065 13.566 -52.963 1.00 0.00 H new