USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 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 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 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=-0.58) 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 15.214 -1.027 -32.145 1.00 0.00 N ATOM 586 CA ALA A 36 15.590 0.371 -32.316 1.00 0.00 C ATOM 587 C ALA A 36 17.066 0.503 -32.675 1.00 0.00 C ATOM 588 O ALA A 36 17.438 1.303 -33.534 1.00 0.00 O ATOM 589 CB ALA A 36 15.279 1.160 -31.052 1.00 0.00 C ATOM 0 HA ALA A 36 15.005 0.780 -33.140 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.565 2.202 -31.194 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.211 1.102 -30.840 1.00 0.00 H new ATOM 0 HB3 ALA A 36 15.838 0.741 -30.215 1.00 0.00 H new ATOM 595 N LYS A 37 17.904 -0.286 -32.012 1.00 0.00 N ATOM 596 CA LYS A 37 19.341 -0.259 -32.261 1.00 0.00 C ATOM 597 C LYS A 37 19.638 -0.415 -33.748 1.00 0.00 C ATOM 598 O LYS A 37 20.426 0.341 -34.318 1.00 0.00 O ATOM 599 CB LYS A 37 20.037 -1.369 -31.471 1.00 0.00 C ATOM 600 CG LYS A 37 21.501 -1.549 -31.836 1.00 0.00 C ATOM 601 CD LYS A 37 21.693 -2.690 -32.822 1.00 0.00 C ATOM 602 CE LYS A 37 21.936 -4.010 -32.106 1.00 0.00 C ATOM 603 NZ LYS A 37 23.228 -4.630 -32.509 1.00 0.00 N ATOM 0 H LYS A 37 17.613 -0.953 -31.297 1.00 0.00 H new ATOM 0 HA LYS A 37 19.724 0.707 -31.932 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.961 -1.148 -30.406 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.511 -2.309 -31.640 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.886 -0.625 -32.268 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.081 -1.745 -30.934 1.00 0.00 H new ATOM 0 HD2 LYS A 37 20.811 -2.776 -33.457 1.00 0.00 H new ATOM 0 HD3 LYS A 37 22.536 -2.469 -33.476 1.00 0.00 H new ATOM 0 HE2 LYS A 37 21.933 -3.845 -31.029 1.00 0.00 H new ATOM 0 HE3 LYS A 37 21.119 -4.698 -32.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 23.356 -5.527 -31.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 23.222 -4.811 -33.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 24.010 -3.985 -32.277 1.00 0.00 H new ATOM 617 N THR A 38 19.002 -1.400 -34.374 1.00 0.00 N ATOM 618 CA THR A 38 19.198 -1.655 -35.796 1.00 0.00 C ATOM 619 C THR A 38 18.807 -0.442 -36.631 1.00 0.00 C ATOM 620 O THR A 38 19.521 -0.058 -37.558 1.00 0.00 O ATOM 621 CB THR A 38 18.380 -2.873 -36.266 1.00 0.00 C ATOM 622 OG1 THR A 38 18.720 -4.023 -35.484 1.00 0.00 O ATOM 623 CG2 THR A 38 18.635 -3.160 -37.738 1.00 0.00 C ATOM 0 H THR A 38 18.346 -2.035 -33.918 1.00 0.00 H new ATOM 0 HA THR A 38 20.259 -1.863 -35.937 1.00 0.00 H new ATOM 0 HB THR A 38 17.322 -2.645 -36.135 1.00 0.00 H new ATOM 0 HG1 THR A 38 18.194 -4.792 -35.788 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.047 -4.024 -38.047 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.347 -2.293 -38.333 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.694 -3.369 -37.890 1.00 0.00 H new ATOM 631 N ASP A 39 17.671 0.159 -36.297 1.00 0.00 N ATOM 632 CA ASP A 39 17.186 1.332 -37.016 1.00 0.00 C ATOM 633 C ASP A 39 18.206 2.464 -36.959 1.00 0.00 C ATOM 634 O ASP A 39 18.485 3.114 -37.967 1.00 0.00 O ATOM 635 CB ASP A 39 15.853 1.800 -36.431 1.00 0.00 C ATOM 636 CG ASP A 39 14.963 2.455 -37.470 1.00 0.00 C ATOM 637 OD1 ASP A 39 15.325 3.545 -37.958 1.00 0.00 O ATOM 638 OD2 ASP A 39 13.904 1.877 -37.794 1.00 0.00 O ATOM 0 H ASP A 39 17.068 -0.146 -35.533 1.00 0.00 H new ATOM 0 HA ASP A 39 17.038 1.053 -38.059 1.00 0.00 H new ATOM 0 HB2 ASP A 39 15.331 0.948 -35.995 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.042 2.506 -35.622 1.00 0.00 H new ATOM 643 N ALA A 40 18.760 2.696 -35.774 1.00 0.00 N ATOM 644 CA ALA A 40 19.750 3.750 -35.585 1.00 0.00 C ATOM 645 C ALA A 40 21.008 3.472 -36.401 1.00 0.00 C ATOM 646 O ALA A 40 21.526 4.358 -37.081 1.00 0.00 O ATOM 647 CB ALA A 40 20.095 3.892 -34.111 1.00 0.00 C ATOM 0 H ALA A 40 18.540 2.168 -34.929 1.00 0.00 H new ATOM 0 HA ALA A 40 19.319 4.687 -35.937 1.00 0.00 H new ATOM 0 HB1 ALA A 40 20.835 4.682 -33.985 1.00 0.00 H new ATOM 0 HB2 ALA A 40 19.195 4.144 -33.549 1.00 0.00 H new ATOM 0 HB3 ALA A 40 20.502 2.951 -33.740 1.00 0.00 H new ATOM 653 N ALA A 41 21.495 2.238 -36.328 1.00 0.00 N ATOM 654 CA ALA A 41 22.692 1.844 -37.061 1.00 0.00 C ATOM 655 C ALA A 41 22.523 2.083 -38.557 1.00 0.00 C ATOM 656 O ALA A 41 23.409 2.631 -39.214 1.00 0.00 O ATOM 657 CB ALA A 41 23.019 0.383 -36.791 1.00 0.00 C ATOM 0 H ALA A 41 21.079 1.493 -35.769 1.00 0.00 H new ATOM 0 HA ALA A 41 23.521 2.460 -36.713 1.00 0.00 H new ATOM 0 HB1 ALA A 41 23.915 0.102 -37.345 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.192 0.240 -35.724 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.185 -0.242 -37.110 1.00 0.00 H new ATOM 663 N LYS A 42 21.379 1.669 -39.093 1.00 0.00 N ATOM 664 CA LYS A 42 21.093 1.838 -40.512 1.00 0.00 C ATOM 665 C LYS A 42 20.926 3.313 -40.862 1.00 0.00 C ATOM 666 O LYS A 42 21.318 3.752 -41.942 1.00 0.00 O ATOM 667 CB LYS A 42 19.827 1.066 -40.893 1.00 0.00 C ATOM 668 CG LYS A 42 19.573 1.016 -42.390 1.00 0.00 C ATOM 669 CD LYS A 42 18.286 0.277 -42.713 1.00 0.00 C ATOM 670 CE LYS A 42 17.073 0.993 -42.140 1.00 0.00 C ATOM 671 NZ LYS A 42 15.829 0.669 -42.892 1.00 0.00 N ATOM 0 H LYS A 42 20.635 1.214 -38.565 1.00 0.00 H new ATOM 0 HA LYS A 42 21.937 1.442 -41.077 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.904 0.048 -40.512 1.00 0.00 H new ATOM 0 HB3 LYS A 42 18.969 1.526 -40.402 1.00 0.00 H new ATOM 0 HG2 LYS A 42 19.520 2.031 -42.785 1.00 0.00 H new ATOM 0 HG3 LYS A 42 20.410 0.524 -42.886 1.00 0.00 H new ATOM 0 HD2 LYS A 42 18.179 0.186 -43.794 1.00 0.00 H new ATOM 0 HD3 LYS A 42 18.336 -0.735 -42.311 1.00 0.00 H new ATOM 0 HE2 LYS A 42 16.948 0.714 -41.094 1.00 0.00 H new ATOM 0 HE3 LYS A 42 17.242 2.070 -42.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 15.026 1.177 -42.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 15.938 0.958 -43.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 15.653 -0.355 -42.847 1.00 0.00 H new ATOM 685 N GLU A 43 20.344 4.073 -39.939 1.00 0.00 N ATOM 686 CA GLU A 43 20.127 5.499 -40.151 1.00 0.00 C ATOM 687 C GLU A 43 21.455 6.233 -40.313 1.00 0.00 C ATOM 688 O GLU A 43 21.617 7.052 -41.218 1.00 0.00 O ATOM 689 CB GLU A 43 19.340 6.097 -38.983 1.00 0.00 C ATOM 690 CG GLU A 43 18.506 7.308 -39.367 1.00 0.00 C ATOM 691 CD GLU A 43 17.016 7.049 -39.256 1.00 0.00 C ATOM 692 OE1 GLU A 43 16.464 7.235 -38.151 1.00 0.00 O ATOM 693 OE2 GLU A 43 16.403 6.661 -40.272 1.00 0.00 O ATOM 0 H GLU A 43 20.015 3.725 -39.038 1.00 0.00 H new ATOM 0 HA GLU A 43 19.550 5.620 -41.068 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.684 5.332 -38.568 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.037 6.381 -38.194 1.00 0.00 H new ATOM 0 HG2 GLU A 43 18.774 8.147 -38.725 1.00 0.00 H new ATOM 0 HG3 GLU A 43 18.745 7.600 -40.390 1.00 0.00 H new ATOM 700 N ILE A 44 22.401 5.934 -39.430 1.00 0.00 N ATOM 701 CA ILE A 44 23.715 6.564 -39.475 1.00 0.00 C ATOM 702 C ILE A 44 24.512 6.088 -40.685 1.00 0.00 C ATOM 703 O ILE A 44 25.129 6.887 -41.389 1.00 0.00 O ATOM 704 CB ILE A 44 24.522 6.275 -38.196 1.00 0.00 C ATOM 705 CG1 ILE A 44 23.765 6.776 -36.965 1.00 0.00 C ATOM 706 CG2 ILE A 44 25.896 6.922 -38.280 1.00 0.00 C ATOM 707 CD1 ILE A 44 23.407 8.244 -37.032 1.00 0.00 C ATOM 0 H ILE A 44 22.282 5.259 -38.674 1.00 0.00 H new ATOM 0 HA ILE A 44 23.547 7.638 -39.554 1.00 0.00 H new ATOM 0 HB ILE A 44 24.655 5.197 -38.103 1.00 0.00 H new ATOM 0 HG12 ILE A 44 22.852 6.193 -36.848 1.00 0.00 H new ATOM 0 HG13 ILE A 44 24.373 6.599 -36.078 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.455 6.709 -37.369 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.435 6.521 -39.138 1.00 0.00 H new ATOM 0 HG23 ILE A 44 25.784 8.000 -38.393 1.00 0.00 H new ATOM 0 HD11 ILE A 44 22.872 8.530 -36.126 1.00 0.00 H new ATOM 0 HD12 ILE A 44 24.318 8.837 -37.118 1.00 0.00 H new ATOM 0 HD13 ILE A 44 22.773 8.425 -37.900 1.00 0.00 H new ATOM 719 N ASP A 45 24.493 4.780 -40.921 1.00 0.00 N ATOM 720 CA ASP A 45 25.211 4.197 -42.048 1.00 0.00 C ATOM 721 C ASP A 45 24.673 4.731 -43.371 1.00 0.00 C ATOM 722 O ASP A 45 25.440 5.122 -44.252 1.00 0.00 O ATOM 723 CB ASP A 45 25.100 2.672 -42.017 1.00 0.00 C ATOM 724 CG ASP A 45 26.316 1.990 -42.613 1.00 0.00 C ATOM 725 OD1 ASP A 45 27.448 2.368 -42.246 1.00 0.00 O ATOM 726 OD2 ASP A 45 26.135 1.077 -43.446 1.00 0.00 O ATOM 0 H ASP A 45 23.988 4.104 -40.347 1.00 0.00 H new ATOM 0 HA ASP A 45 26.260 4.479 -41.963 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.970 2.341 -40.987 1.00 0.00 H new ATOM 0 HB3 ASP A 45 24.210 2.364 -42.565 1.00 0.00 H new ATOM 731 N SER A 46 23.351 4.745 -43.505 1.00 0.00 N ATOM 732 CA SER A 46 22.710 5.227 -44.723 1.00 0.00 C ATOM 733 C SER A 46 22.968 6.718 -44.918 1.00 0.00 C ATOM 734 O SER A 46 23.312 7.161 -46.014 1.00 0.00 O ATOM 735 CB SER A 46 21.204 4.960 -44.672 1.00 0.00 C ATOM 736 OG SER A 46 20.582 5.316 -45.894 1.00 0.00 O ATOM 0 H SER A 46 22.702 4.428 -42.785 1.00 0.00 H new ATOM 0 HA SER A 46 23.138 4.688 -45.568 1.00 0.00 H new ATOM 0 HB2 SER A 46 21.025 3.905 -44.463 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.758 5.527 -43.855 1.00 0.00 H new ATOM 0 HG SER A 46 19.621 5.135 -45.837 1.00 0.00 H new ATOM 742 N TYR A 47 22.798 7.486 -43.848 1.00 0.00 N ATOM 743 CA TYR A 47 23.010 8.928 -43.902 1.00 0.00 C ATOM 744 C TYR A 47 24.468 9.254 -44.208 1.00 0.00 C ATOM 745 O TYR A 47 24.766 10.202 -44.935 1.00 0.00 O ATOM 746 CB TYR A 47 22.598 9.574 -42.577 1.00 0.00 C ATOM 747 CG TYR A 47 22.785 11.074 -42.552 1.00 0.00 C ATOM 748 CD1 TYR A 47 22.041 11.901 -43.385 1.00 0.00 C ATOM 749 CD2 TYR A 47 23.705 11.665 -41.694 1.00 0.00 C ATOM 750 CE1 TYR A 47 22.209 13.272 -43.365 1.00 0.00 C ATOM 751 CE2 TYR A 47 23.879 13.035 -41.667 1.00 0.00 C ATOM 752 CZ TYR A 47 23.129 13.834 -42.504 1.00 0.00 C ATOM 753 OH TYR A 47 23.298 15.200 -42.481 1.00 0.00 O ATOM 0 H TYR A 47 22.514 7.135 -42.933 1.00 0.00 H new ATOM 0 HA TYR A 47 22.391 9.331 -44.704 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.551 9.343 -42.380 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.180 9.130 -41.769 1.00 0.00 H new ATOM 0 HD1 TYR A 47 21.319 11.464 -44.059 1.00 0.00 H new ATOM 0 HD2 TYR A 47 24.294 11.042 -41.037 1.00 0.00 H new ATOM 0 HE1 TYR A 47 21.623 13.900 -44.020 1.00 0.00 H new ATOM 0 HE2 TYR A 47 24.598 13.478 -40.994 1.00 0.00 H new ATOM 0 HH TYR A 47 23.982 15.434 -41.819 1.00 0.00 H new ATOM 763 N LYS A 48 25.375 8.460 -43.648 1.00 0.00 N ATOM 764 CA LYS A 48 26.803 8.660 -43.861 1.00 0.00 C ATOM 765 C LYS A 48 27.185 8.365 -45.308 1.00 0.00 C ATOM 766 O LYS A 48 27.939 9.116 -45.927 1.00 0.00 O ATOM 767 CB LYS A 48 27.611 7.766 -42.917 1.00 0.00 C ATOM 768 CG LYS A 48 29.100 8.064 -42.923 1.00 0.00 C ATOM 769 CD LYS A 48 29.899 6.925 -42.313 1.00 0.00 C ATOM 770 CE LYS A 48 31.093 6.554 -43.180 1.00 0.00 C ATOM 771 NZ LYS A 48 32.038 5.653 -42.465 1.00 0.00 N ATOM 0 H LYS A 48 25.146 7.672 -43.043 1.00 0.00 H new ATOM 0 HA LYS A 48 27.033 9.704 -43.649 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.229 7.884 -41.903 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.456 6.724 -43.196 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.433 8.236 -43.946 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.291 8.982 -42.367 1.00 0.00 H new ATOM 0 HD2 LYS A 48 30.245 7.213 -41.320 1.00 0.00 H new ATOM 0 HD3 LYS A 48 29.255 6.054 -42.187 1.00 0.00 H new ATOM 0 HE2 LYS A 48 30.744 6.066 -44.090 1.00 0.00 H new ATOM 0 HE3 LYS A 48 31.616 7.460 -43.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 32.838 5.423 -43.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 32.391 6.128 -41.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 31.546 4.777 -42.196 1.00 0.00 H new ATOM 785 N ILE A 49 26.657 7.268 -45.842 1.00 0.00 N ATOM 786 CA ILE A 49 26.940 6.876 -47.217 1.00 0.00 C ATOM 787 C ILE A 49 26.273 7.824 -48.208 1.00 0.00 C ATOM 788 O ILE A 49 26.820 8.111 -49.272 1.00 0.00 O ATOM 789 CB ILE A 49 26.468 5.438 -47.501 1.00 0.00 C ATOM 790 CG1 ILE A 49 27.165 4.454 -46.560 1.00 0.00 C ATOM 791 CG2 ILE A 49 26.734 5.070 -48.953 1.00 0.00 C ATOM 792 CD1 ILE A 49 26.395 3.168 -46.353 1.00 0.00 C ATOM 0 H ILE A 49 26.031 6.636 -45.343 1.00 0.00 H new ATOM 0 HA ILE A 49 28.022 6.926 -47.343 1.00 0.00 H new ATOM 0 HB ILE A 49 25.394 5.382 -47.324 1.00 0.00 H new ATOM 0 HG12 ILE A 49 28.151 4.217 -46.960 1.00 0.00 H new ATOM 0 HG13 ILE A 49 27.320 4.935 -45.594 1.00 0.00 H new ATOM 0 HG21 ILE A 49 26.395 4.051 -49.138 1.00 0.00 H new ATOM 0 HG22 ILE A 49 26.195 5.756 -49.607 1.00 0.00 H new ATOM 0 HG23 ILE A 49 27.803 5.139 -49.156 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.948 2.518 -45.675 1.00 0.00 H new ATOM 0 HD12 ILE A 49 25.419 3.394 -45.924 1.00 0.00 H new ATOM 0 HD13 ILE A 49 26.263 2.665 -47.311 1.00 0.00 H new ATOM 804 N GLN A 50 25.088 8.308 -47.849 1.00 0.00 N ATOM 805 CA GLN A 50 24.347 9.225 -48.706 1.00 0.00 C ATOM 806 C GLN A 50 25.046 10.577 -48.791 1.00 0.00 C ATOM 807 O GLN A 50 25.189 11.148 -49.872 1.00 0.00 O ATOM 808 CB GLN A 50 22.921 9.407 -48.181 1.00 0.00 C ATOM 809 CG GLN A 50 22.008 10.147 -49.145 1.00 0.00 C ATOM 810 CD GLN A 50 20.539 9.940 -48.833 1.00 0.00 C ATOM 811 OE1 GLN A 50 20.175 9.580 -47.713 1.00 0.00 O ATOM 812 NE2 GLN A 50 19.685 10.167 -49.824 1.00 0.00 N ATOM 0 H GLN A 50 24.621 8.080 -46.971 1.00 0.00 H new ATOM 0 HA GLN A 50 24.307 8.794 -49.707 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.493 8.427 -47.968 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.957 9.951 -47.237 1.00 0.00 H new ATOM 0 HG2 GLN A 50 22.236 11.212 -49.110 1.00 0.00 H new ATOM 0 HG3 GLN A 50 22.210 9.811 -50.162 1.00 0.00 H new ATOM 0 HE21 GLN A 50 20.030 10.464 -50.737 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.684 10.044 -49.673 1.00 0.00 H new ATOM 821 N LYS A 51 25.481 11.086 -47.643 1.00 0.00 N ATOM 822 CA LYS A 51 26.167 12.371 -47.586 1.00 0.00 C ATOM 823 C LYS A 51 27.546 12.281 -48.233 1.00 0.00 C ATOM 824 O LYS A 51 27.948 13.170 -48.984 1.00 0.00 O ATOM 825 CB LYS A 51 26.303 12.836 -46.134 1.00 0.00 C ATOM 826 CG LYS A 51 25.963 14.303 -45.931 1.00 0.00 C ATOM 827 CD LYS A 51 24.474 14.558 -46.100 1.00 0.00 C ATOM 828 CE LYS A 51 24.199 15.506 -47.257 1.00 0.00 C ATOM 829 NZ LYS A 51 22.793 15.997 -47.249 1.00 0.00 N ATOM 0 H LYS A 51 25.370 10.627 -46.739 1.00 0.00 H new ATOM 0 HA LYS A 51 25.572 13.097 -48.140 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.651 12.230 -45.505 1.00 0.00 H new ATOM 0 HB3 LYS A 51 27.325 12.659 -45.799 1.00 0.00 H new ATOM 0 HG2 LYS A 51 26.276 14.616 -44.935 1.00 0.00 H new ATOM 0 HG3 LYS A 51 26.520 14.909 -46.645 1.00 0.00 H new ATOM 0 HD2 LYS A 51 23.959 13.613 -46.272 1.00 0.00 H new ATOM 0 HD3 LYS A 51 24.069 14.978 -45.180 1.00 0.00 H new ATOM 0 HE2 LYS A 51 24.881 16.355 -47.201 1.00 0.00 H new ATOM 0 HE3 LYS A 51 24.401 14.997 -48.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 22.645 16.640 -48.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 22.143 15.189 -47.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 22.608 16.505 -46.361 1.00 0.00 H new ATOM 843 N ASP A 52 28.263 11.203 -47.938 1.00 0.00 N ATOM 844 CA ASP A 52 29.596 10.996 -48.493 1.00 0.00 C ATOM 845 C ASP A 52 29.535 10.843 -50.010 1.00 0.00 C ATOM 846 O ASP A 52 30.358 11.402 -50.735 1.00 0.00 O ATOM 847 CB ASP A 52 30.245 9.760 -47.869 1.00 0.00 C ATOM 848 CG ASP A 52 30.930 10.068 -46.552 1.00 0.00 C ATOM 849 OD1 ASP A 52 30.243 10.543 -45.623 1.00 0.00 O ATOM 850 OD2 ASP A 52 32.152 9.833 -46.450 1.00 0.00 O ATOM 0 H ASP A 52 27.944 10.459 -47.318 1.00 0.00 H new ATOM 0 HA ASP A 52 30.201 11.872 -48.258 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.485 8.995 -47.710 1.00 0.00 H new ATOM 0 HB3 ASP A 52 30.973 9.345 -48.566 1.00 0.00 H new ATOM 855 N LYS A 53 28.554 10.082 -50.483 1.00 0.00 N ATOM 856 CA LYS A 53 28.384 9.855 -51.914 1.00 0.00 C ATOM 857 C LYS A 53 27.947 11.134 -52.620 1.00 0.00 C ATOM 858 O LYS A 53 28.428 11.448 -53.708 1.00 0.00 O ATOM 859 CB LYS A 53 27.355 8.749 -52.156 1.00 0.00 C ATOM 860 CG LYS A 53 27.402 8.171 -53.561 1.00 0.00 C ATOM 861 CD LYS A 53 28.667 7.360 -53.788 1.00 0.00 C ATOM 862 CE LYS A 53 28.421 6.201 -54.742 1.00 0.00 C ATOM 863 NZ LYS A 53 27.979 4.974 -54.023 1.00 0.00 N ATOM 0 H LYS A 53 27.864 9.612 -49.897 1.00 0.00 H new ATOM 0 HA LYS A 53 29.345 9.545 -52.324 1.00 0.00 H new ATOM 0 HB2 LYS A 53 27.520 7.947 -51.437 1.00 0.00 H new ATOM 0 HB3 LYS A 53 26.357 9.145 -51.968 1.00 0.00 H new ATOM 0 HG2 LYS A 53 26.529 7.539 -53.725 1.00 0.00 H new ATOM 0 HG3 LYS A 53 27.351 8.980 -54.290 1.00 0.00 H new ATOM 0 HD2 LYS A 53 29.447 8.006 -54.191 1.00 0.00 H new ATOM 0 HD3 LYS A 53 29.031 6.977 -52.835 1.00 0.00 H new ATOM 0 HE2 LYS A 53 27.664 6.486 -55.472 1.00 0.00 H new ATOM 0 HE3 LYS A 53 29.335 5.987 -55.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 27.822 4.208 -54.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 28.712 4.686 -53.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 27.093 5.170 -53.514 1.00 0.00 H new ATOM 877 N GLU A 54 27.033 11.869 -51.992 1.00 0.00 N ATOM 878 CA GLU A 54 26.533 13.114 -52.561 1.00 0.00 C ATOM 879 C GLU A 54 27.637 14.166 -52.625 1.00 0.00 C ATOM 880 O GLU A 54 27.778 14.874 -53.623 1.00 0.00 O ATOM 881 CB GLU A 54 25.358 13.643 -51.736 1.00 0.00 C ATOM 882 CG GLU A 54 24.918 15.042 -52.130 1.00 0.00 C ATOM 883 CD GLU A 54 23.516 15.369 -51.652 1.00 0.00 C ATOM 884 OE1 GLU A 54 22.867 14.477 -51.067 1.00 0.00 O ATOM 885 OE2 GLU A 54 23.069 16.516 -51.862 1.00 0.00 O ATOM 0 H GLU A 54 26.625 11.623 -51.090 1.00 0.00 H new ATOM 0 HA GLU A 54 26.192 12.908 -53.575 1.00 0.00 H new ATOM 0 HB2 GLU A 54 24.514 12.962 -51.844 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.636 13.642 -50.682 1.00 0.00 H new ATOM 0 HG2 GLU A 54 25.617 15.769 -51.717 1.00 0.00 H new ATOM 0 HG3 GLU A 54 24.960 15.140 -53.215 1.00 0.00 H new