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= 0.00439 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 X(o=0,f=-0.068) 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 16.089 -0.774 -31.554 1.00 0.00 N ATOM 586 CA ALA A 36 16.536 0.609 -31.666 1.00 0.00 C ATOM 587 C ALA A 36 17.954 0.684 -32.223 1.00 0.00 C ATOM 588 O ALA A 36 18.240 1.481 -33.116 1.00 0.00 O ATOM 589 CB ALA A 36 16.462 1.298 -30.311 1.00 0.00 C ATOM 0 HA ALA A 36 15.873 1.125 -32.361 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.799 2.330 -30.409 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.433 1.284 -29.952 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.101 0.774 -29.601 1.00 0.00 H new ATOM 595 N LYS A 37 18.839 -0.152 -31.689 1.00 0.00 N ATOM 596 CA LYS A 37 20.227 -0.181 -32.133 1.00 0.00 C ATOM 597 C LYS A 37 20.311 -0.326 -33.649 1.00 0.00 C ATOM 598 O LYS A 37 21.081 0.373 -34.309 1.00 0.00 O ATOM 599 CB LYS A 37 20.976 -1.333 -31.458 1.00 0.00 C ATOM 600 CG LYS A 37 22.486 -1.171 -31.477 1.00 0.00 C ATOM 601 CD LYS A 37 23.167 -2.195 -30.585 1.00 0.00 C ATOM 602 CE LYS A 37 24.644 -1.880 -30.402 1.00 0.00 C ATOM 603 NZ LYS A 37 25.513 -2.960 -30.947 1.00 0.00 N ATOM 0 H LYS A 37 18.619 -0.818 -30.948 1.00 0.00 H new ATOM 0 HA LYS A 37 20.692 0.763 -31.850 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.641 -1.417 -30.424 1.00 0.00 H new ATOM 0 HB3 LYS A 37 20.713 -2.267 -31.955 1.00 0.00 H new ATOM 0 HG2 LYS A 37 22.851 -1.276 -32.498 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.749 -0.166 -31.146 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.675 -2.216 -29.612 1.00 0.00 H new ATOM 0 HD3 LYS A 37 23.057 -3.188 -31.020 1.00 0.00 H new ATOM 0 HE2 LYS A 37 24.879 -0.939 -30.899 1.00 0.00 H new ATOM 0 HE3 LYS A 37 24.857 -1.742 -29.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 26.512 -2.708 -30.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 25.307 -3.853 -30.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 25.328 -3.074 -31.964 1.00 0.00 H new ATOM 617 N THR A 38 19.513 -1.236 -34.198 1.00 0.00 N ATOM 618 CA THR A 38 19.497 -1.472 -35.636 1.00 0.00 C ATOM 619 C THR A 38 19.085 -0.215 -36.394 1.00 0.00 C ATOM 620 O THR A 38 19.693 0.138 -37.405 1.00 0.00 O ATOM 621 CB THR A 38 18.537 -2.619 -36.006 1.00 0.00 C ATOM 622 OG1 THR A 38 18.650 -3.680 -35.051 1.00 0.00 O ATOM 623 CG2 THR A 38 18.841 -3.149 -37.399 1.00 0.00 C ATOM 0 H THR A 38 18.869 -1.822 -33.668 1.00 0.00 H new ATOM 0 HA THR A 38 20.511 -1.750 -35.923 1.00 0.00 H new ATOM 0 HB THR A 38 17.519 -2.230 -35.996 1.00 0.00 H new ATOM 0 HG1 THR A 38 18.035 -4.404 -35.292 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.151 -3.958 -37.639 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.726 -2.346 -38.127 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.864 -3.523 -37.431 1.00 0.00 H new ATOM 631 N ASP A 39 18.051 0.456 -35.900 1.00 0.00 N ATOM 632 CA ASP A 39 17.559 1.675 -36.531 1.00 0.00 C ATOM 633 C ASP A 39 18.647 2.744 -36.569 1.00 0.00 C ATOM 634 O ASP A 39 18.845 3.406 -37.587 1.00 0.00 O ATOM 635 CB ASP A 39 16.334 2.204 -35.783 1.00 0.00 C ATOM 636 CG ASP A 39 15.077 2.162 -36.629 1.00 0.00 C ATOM 637 OD1 ASP A 39 14.855 3.111 -37.408 1.00 0.00 O ATOM 638 OD2 ASP A 39 14.314 1.179 -36.510 1.00 0.00 O ATOM 0 H ASP A 39 17.537 0.177 -35.064 1.00 0.00 H new ATOM 0 HA ASP A 39 17.274 1.435 -37.555 1.00 0.00 H new ATOM 0 HB2 ASP A 39 16.180 1.614 -34.880 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.521 3.230 -35.465 1.00 0.00 H new ATOM 643 N ALA A 40 19.349 2.907 -35.453 1.00 0.00 N ATOM 644 CA ALA A 40 20.418 3.894 -35.359 1.00 0.00 C ATOM 645 C ALA A 40 21.546 3.576 -36.335 1.00 0.00 C ATOM 646 O ALA A 40 22.031 4.456 -37.045 1.00 0.00 O ATOM 647 CB ALA A 40 20.952 3.960 -33.936 1.00 0.00 C ATOM 0 H ALA A 40 19.197 2.368 -34.601 1.00 0.00 H new ATOM 0 HA ALA A 40 20.005 4.867 -35.626 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.750 4.701 -33.881 1.00 0.00 H new ATOM 0 HB2 ALA A 40 20.147 4.242 -33.258 1.00 0.00 H new ATOM 0 HB3 ALA A 40 21.343 2.984 -33.648 1.00 0.00 H new ATOM 653 N ALA A 41 21.958 2.313 -36.364 1.00 0.00 N ATOM 654 CA ALA A 41 23.028 1.880 -37.254 1.00 0.00 C ATOM 655 C ALA A 41 22.672 2.147 -38.712 1.00 0.00 C ATOM 656 O ALA A 41 23.496 2.638 -39.484 1.00 0.00 O ATOM 657 CB ALA A 41 23.324 0.402 -37.044 1.00 0.00 C ATOM 0 H ALA A 41 21.567 1.572 -35.782 1.00 0.00 H new ATOM 0 HA ALA A 41 23.921 2.456 -37.014 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.125 0.092 -37.715 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.631 0.236 -36.011 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.428 -0.182 -37.255 1.00 0.00 H new ATOM 663 N LYS A 42 21.439 1.821 -39.085 1.00 0.00 N ATOM 664 CA LYS A 42 20.972 2.027 -40.450 1.00 0.00 C ATOM 665 C LYS A 42 20.866 3.514 -40.771 1.00 0.00 C ATOM 666 O LYS A 42 21.139 3.937 -41.894 1.00 0.00 O ATOM 667 CB LYS A 42 19.613 1.353 -40.654 1.00 0.00 C ATOM 668 CG LYS A 42 19.453 0.707 -42.019 1.00 0.00 C ATOM 669 CD LYS A 42 18.066 0.112 -42.195 1.00 0.00 C ATOM 670 CE LYS A 42 17.951 -1.244 -41.515 1.00 0.00 C ATOM 671 NZ LYS A 42 17.129 -2.196 -42.311 1.00 0.00 N ATOM 0 H LYS A 42 20.745 1.412 -38.460 1.00 0.00 H new ATOM 0 HA LYS A 42 21.699 1.578 -41.127 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.474 0.594 -39.884 1.00 0.00 H new ATOM 0 HB3 LYS A 42 18.825 2.094 -40.517 1.00 0.00 H new ATOM 0 HG2 LYS A 42 19.633 1.449 -42.797 1.00 0.00 H new ATOM 0 HG3 LYS A 42 20.203 -0.074 -42.143 1.00 0.00 H new ATOM 0 HD2 LYS A 42 17.322 0.792 -41.781 1.00 0.00 H new ATOM 0 HD3 LYS A 42 17.846 0.007 -43.257 1.00 0.00 H new ATOM 0 HE2 LYS A 42 18.947 -1.661 -41.366 1.00 0.00 H new ATOM 0 HE3 LYS A 42 17.507 -1.118 -40.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 17.075 -3.108 -41.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 16.171 -1.810 -42.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 17.566 -2.336 -43.244 1.00 0.00 H new ATOM 685 N GLU A 43 20.470 4.303 -39.777 1.00 0.00 N ATOM 686 CA GLU A 43 20.330 5.743 -39.955 1.00 0.00 C ATOM 687 C GLU A 43 21.681 6.390 -40.246 1.00 0.00 C ATOM 688 O GLU A 43 21.805 7.213 -41.153 1.00 0.00 O ATOM 689 CB GLU A 43 19.707 6.376 -38.709 1.00 0.00 C ATOM 690 CG GLU A 43 19.040 7.715 -38.974 1.00 0.00 C ATOM 691 CD GLU A 43 18.812 8.514 -37.706 1.00 0.00 C ATOM 692 OE1 GLU A 43 19.721 9.273 -37.311 1.00 0.00 O ATOM 693 OE2 GLU A 43 17.723 8.380 -37.108 1.00 0.00 O ATOM 0 H GLU A 43 20.241 3.969 -38.841 1.00 0.00 H new ATOM 0 HA GLU A 43 19.673 5.915 -40.808 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.970 5.689 -38.293 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.482 6.509 -37.954 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.658 8.296 -39.659 1.00 0.00 H new ATOM 0 HG3 GLU A 43 18.084 7.549 -39.471 1.00 0.00 H new ATOM 700 N ILE A 44 22.691 6.011 -39.470 1.00 0.00 N ATOM 701 CA ILE A 44 24.033 6.552 -39.644 1.00 0.00 C ATOM 702 C ILE A 44 24.664 6.050 -40.938 1.00 0.00 C ATOM 703 O ILE A 44 25.288 6.815 -41.674 1.00 0.00 O ATOM 704 CB ILE A 44 24.947 6.181 -38.462 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.332 6.656 -37.144 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.331 6.783 -38.654 1.00 0.00 C ATOM 707 CD1 ILE A 44 24.995 6.064 -35.920 1.00 0.00 C ATOM 0 H ILE A 44 22.605 5.331 -38.714 1.00 0.00 H new ATOM 0 HA ILE A 44 23.933 7.637 -39.688 1.00 0.00 H new ATOM 0 HB ILE A 44 25.045 5.096 -38.425 1.00 0.00 H new ATOM 0 HG12 ILE A 44 24.397 7.743 -37.093 1.00 0.00 H new ATOM 0 HG13 ILE A 44 23.273 6.399 -37.133 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.966 6.512 -37.810 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.769 6.400 -39.576 1.00 0.00 H new ATOM 0 HG23 ILE A 44 26.251 7.868 -38.714 1.00 0.00 H new ATOM 0 HD11 ILE A 44 24.508 6.445 -35.022 1.00 0.00 H new ATOM 0 HD12 ILE A 44 24.907 4.978 -35.948 1.00 0.00 H new ATOM 0 HD13 ILE A 44 26.049 6.342 -35.907 1.00 0.00 H new ATOM 719 N ASP A 45 24.497 4.761 -41.210 1.00 0.00 N ATOM 720 CA ASP A 45 25.048 4.156 -42.418 1.00 0.00 C ATOM 721 C ASP A 45 24.391 4.739 -43.665 1.00 0.00 C ATOM 722 O ASP A 45 25.072 5.101 -44.625 1.00 0.00 O ATOM 723 CB ASP A 45 24.857 2.639 -42.387 1.00 0.00 C ATOM 724 CG ASP A 45 25.900 1.907 -43.207 1.00 0.00 C ATOM 725 OD1 ASP A 45 26.983 2.484 -43.439 1.00 0.00 O ATOM 726 OD2 ASP A 45 25.634 0.758 -43.619 1.00 0.00 O ATOM 0 H ASP A 45 23.984 4.114 -40.611 1.00 0.00 H new ATOM 0 HA ASP A 45 26.114 4.379 -42.453 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.901 2.291 -41.355 1.00 0.00 H new ATOM 0 HB3 ASP A 45 23.864 2.393 -42.764 1.00 0.00 H new ATOM 731 N SER A 46 23.065 4.825 -43.645 1.00 0.00 N ATOM 732 CA SER A 46 22.316 5.359 -44.776 1.00 0.00 C ATOM 733 C SER A 46 22.637 6.835 -44.992 1.00 0.00 C ATOM 734 O SER A 46 22.843 7.278 -46.123 1.00 0.00 O ATOM 735 CB SER A 46 20.814 5.179 -44.551 1.00 0.00 C ATOM 736 OG SER A 46 20.086 5.434 -45.740 1.00 0.00 O ATOM 0 H SER A 46 22.487 4.532 -42.857 1.00 0.00 H new ATOM 0 HA SER A 46 22.611 4.807 -45.668 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.613 4.164 -44.209 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.478 5.853 -43.763 1.00 0.00 H new ATOM 0 HG SER A 46 19.129 5.311 -45.570 1.00 0.00 H new ATOM 742 N TYR A 47 22.677 7.590 -43.901 1.00 0.00 N ATOM 743 CA TYR A 47 22.970 9.017 -43.969 1.00 0.00 C ATOM 744 C TYR A 47 24.406 9.257 -44.426 1.00 0.00 C ATOM 745 O TYR A 47 24.691 10.220 -45.139 1.00 0.00 O ATOM 746 CB TYR A 47 22.740 9.672 -42.607 1.00 0.00 C ATOM 747 CG TYR A 47 22.695 11.183 -42.661 1.00 0.00 C ATOM 748 CD1 TYR A 47 21.497 11.855 -42.867 1.00 0.00 C ATOM 749 CD2 TYR A 47 23.851 11.938 -42.505 1.00 0.00 C ATOM 750 CE1 TYR A 47 21.452 13.235 -42.918 1.00 0.00 C ATOM 751 CE2 TYR A 47 23.815 13.318 -42.553 1.00 0.00 C ATOM 752 CZ TYR A 47 22.613 13.962 -42.760 1.00 0.00 C ATOM 753 OH TYR A 47 22.572 15.336 -42.809 1.00 0.00 O ATOM 0 H TYR A 47 22.510 7.238 -42.958 1.00 0.00 H new ATOM 0 HA TYR A 47 22.296 9.466 -44.698 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.803 9.304 -42.190 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.534 9.365 -41.927 1.00 0.00 H new ATOM 0 HD1 TYR A 47 20.585 11.289 -42.989 1.00 0.00 H new ATOM 0 HD2 TYR A 47 24.794 11.437 -42.343 1.00 0.00 H new ATOM 0 HE1 TYR A 47 20.512 13.742 -43.081 1.00 0.00 H new ATOM 0 HE2 TYR A 47 24.723 13.890 -42.429 1.00 0.00 H new ATOM 0 HH TYR A 47 23.474 15.695 -42.679 1.00 0.00 H new ATOM 763 N LYS A 48 25.307 8.374 -44.010 1.00 0.00 N ATOM 764 CA LYS A 48 26.714 8.486 -44.376 1.00 0.00 C ATOM 765 C LYS A 48 26.914 8.205 -45.861 1.00 0.00 C ATOM 766 O LYS A 48 27.647 8.922 -46.545 1.00 0.00 O ATOM 767 CB LYS A 48 27.557 7.516 -43.544 1.00 0.00 C ATOM 768 CG LYS A 48 29.053 7.743 -43.678 1.00 0.00 C ATOM 769 CD LYS A 48 29.827 6.440 -43.565 1.00 0.00 C ATOM 770 CE LYS A 48 30.606 6.142 -44.837 1.00 0.00 C ATOM 771 NZ LYS A 48 31.821 6.995 -44.955 1.00 0.00 N ATOM 0 H LYS A 48 25.088 7.572 -43.419 1.00 0.00 H new ATOM 0 HA LYS A 48 27.037 9.507 -44.171 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.276 7.611 -42.495 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.324 6.495 -43.845 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.266 8.212 -44.639 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.388 8.434 -42.905 1.00 0.00 H new ATOM 0 HD2 LYS A 48 30.514 6.496 -42.721 1.00 0.00 H new ATOM 0 HD3 LYS A 48 29.136 5.622 -43.360 1.00 0.00 H new ATOM 0 HE2 LYS A 48 30.897 5.092 -44.847 1.00 0.00 H new ATOM 0 HE3 LYS A 48 29.964 6.303 -45.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 32.325 6.762 -45.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 31.542 7.997 -44.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 32.446 6.823 -44.142 1.00 0.00 H new ATOM 785 N ILE A 49 26.258 7.161 -46.355 1.00 0.00 N ATOM 786 CA ILE A 49 26.362 6.788 -47.760 1.00 0.00 C ATOM 787 C ILE A 49 25.657 7.804 -48.652 1.00 0.00 C ATOM 788 O ILE A 49 26.145 8.143 -49.730 1.00 0.00 O ATOM 789 CB ILE A 49 25.764 5.393 -48.019 1.00 0.00 C ATOM 790 CG1 ILE A 49 26.485 4.341 -47.173 1.00 0.00 C ATOM 791 CG2 ILE A 49 25.853 5.044 -49.497 1.00 0.00 C ATOM 792 CD1 ILE A 49 25.676 3.080 -46.959 1.00 0.00 C ATOM 0 H ILE A 49 25.648 6.558 -45.803 1.00 0.00 H new ATOM 0 HA ILE A 49 27.424 6.769 -48.003 1.00 0.00 H new ATOM 0 HB ILE A 49 24.713 5.405 -47.732 1.00 0.00 H new ATOM 0 HG12 ILE A 49 27.427 4.081 -47.656 1.00 0.00 H new ATOM 0 HG13 ILE A 49 26.732 4.773 -46.203 1.00 0.00 H new ATOM 0 HG21 ILE A 49 25.426 4.055 -49.664 1.00 0.00 H new ATOM 0 HG22 ILE A 49 25.299 5.781 -50.079 1.00 0.00 H new ATOM 0 HG23 ILE A 49 26.897 5.046 -49.809 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.248 2.379 -46.351 1.00 0.00 H new ATOM 0 HD12 ILE A 49 24.745 3.327 -46.448 1.00 0.00 H new ATOM 0 HD13 ILE A 49 25.451 2.624 -47.923 1.00 0.00 H new ATOM 804 N GLN A 50 24.507 8.289 -48.194 1.00 0.00 N ATOM 805 CA GLN A 50 23.736 9.268 -48.950 1.00 0.00 C ATOM 806 C GLN A 50 24.462 10.608 -49.006 1.00 0.00 C ATOM 807 O GLN A 50 24.508 11.258 -50.050 1.00 0.00 O ATOM 808 CB GLN A 50 22.351 9.450 -48.326 1.00 0.00 C ATOM 809 CG GLN A 50 21.288 9.889 -49.320 1.00 0.00 C ATOM 810 CD GLN A 50 20.200 10.728 -48.679 1.00 0.00 C ATOM 811 OE1 GLN A 50 19.744 10.433 -47.574 1.00 0.00 O ATOM 812 NE2 GLN A 50 19.779 11.780 -49.370 1.00 0.00 N ATOM 0 H GLN A 50 24.089 8.020 -47.303 1.00 0.00 H new ATOM 0 HA GLN A 50 23.622 8.895 -49.968 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.042 8.511 -47.868 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.416 10.188 -47.527 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.758 10.461 -50.120 1.00 0.00 H new ATOM 0 HG3 GLN A 50 20.839 9.008 -49.779 1.00 0.00 H new ATOM 0 HE21 GLN A 50 20.185 11.987 -50.282 1.00 0.00 H new ATOM 0 HE22 GLN A 50 19.049 12.382 -48.989 1.00 0.00 H new ATOM 821 N LYS A 51 25.027 11.016 -47.875 1.00 0.00 N ATOM 822 CA LYS A 51 25.752 12.279 -47.794 1.00 0.00 C ATOM 823 C LYS A 51 27.042 12.218 -48.605 1.00 0.00 C ATOM 824 O LYS A 51 27.368 13.150 -49.340 1.00 0.00 O ATOM 825 CB LYS A 51 26.069 12.615 -46.335 1.00 0.00 C ATOM 826 CG LYS A 51 26.898 13.877 -46.168 1.00 0.00 C ATOM 827 CD LYS A 51 27.345 14.064 -44.728 1.00 0.00 C ATOM 828 CE LYS A 51 28.851 14.255 -44.632 1.00 0.00 C ATOM 829 NZ LYS A 51 29.224 15.694 -44.552 1.00 0.00 N ATOM 0 H LYS A 51 24.997 10.490 -47.001 1.00 0.00 H new ATOM 0 HA LYS A 51 25.118 13.061 -48.211 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.134 12.729 -45.786 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.603 11.778 -45.886 1.00 0.00 H new ATOM 0 HG2 LYS A 51 27.772 13.828 -46.818 1.00 0.00 H new ATOM 0 HG3 LYS A 51 26.314 14.741 -46.484 1.00 0.00 H new ATOM 0 HD2 LYS A 51 26.839 14.929 -44.298 1.00 0.00 H new ATOM 0 HD3 LYS A 51 27.049 13.196 -44.138 1.00 0.00 H new ATOM 0 HE2 LYS A 51 29.228 13.733 -43.753 1.00 0.00 H new ATOM 0 HE3 LYS A 51 29.330 13.803 -45.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 30.258 15.781 -44.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 28.887 16.188 -45.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 28.788 16.119 -43.709 1.00 0.00 H new ATOM 843 N ASP A 52 27.771 11.117 -48.467 1.00 0.00 N ATOM 844 CA ASP A 52 29.025 10.934 -49.189 1.00 0.00 C ATOM 845 C ASP A 52 28.779 10.854 -50.693 1.00 0.00 C ATOM 846 O ASP A 52 29.513 11.445 -51.485 1.00 0.00 O ATOM 847 CB ASP A 52 29.736 9.668 -48.708 1.00 0.00 C ATOM 848 CG ASP A 52 31.179 9.605 -49.167 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.523 10.306 -50.141 1.00 0.00 O ATOM 850 OD2 ASP A 52 31.965 8.854 -48.551 1.00 0.00 O ATOM 0 H ASP A 52 27.516 10.337 -47.862 1.00 0.00 H new ATOM 0 HA ASP A 52 29.661 11.796 -48.988 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.702 9.627 -47.619 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.202 8.792 -49.077 1.00 0.00 H new ATOM 855 N LYS A 53 27.743 10.118 -51.079 1.00 0.00 N ATOM 856 CA LYS A 53 27.399 9.959 -52.487 1.00 0.00 C ATOM 857 C LYS A 53 26.942 11.284 -53.088 1.00 0.00 C ATOM 858 O LYS A 53 27.318 11.631 -54.207 1.00 0.00 O ATOM 859 CB LYS A 53 26.300 8.907 -52.650 1.00 0.00 C ATOM 860 CG LYS A 53 26.820 7.480 -52.653 1.00 0.00 C ATOM 861 CD LYS A 53 26.948 6.936 -54.066 1.00 0.00 C ATOM 862 CE LYS A 53 25.732 6.110 -54.457 1.00 0.00 C ATOM 863 NZ LYS A 53 24.724 6.922 -55.194 1.00 0.00 N ATOM 0 H LYS A 53 27.126 9.622 -50.436 1.00 0.00 H new ATOM 0 HA LYS A 53 28.292 9.628 -53.018 1.00 0.00 H new ATOM 0 HB2 LYS A 53 25.578 9.020 -51.842 1.00 0.00 H new ATOM 0 HB3 LYS A 53 25.766 9.092 -53.582 1.00 0.00 H new ATOM 0 HG2 LYS A 53 27.791 7.445 -52.159 1.00 0.00 H new ATOM 0 HG3 LYS A 53 26.146 6.845 -52.077 1.00 0.00 H new ATOM 0 HD2 LYS A 53 27.068 7.763 -54.766 1.00 0.00 H new ATOM 0 HD3 LYS A 53 27.846 6.322 -54.141 1.00 0.00 H new ATOM 0 HE2 LYS A 53 26.047 5.271 -55.078 1.00 0.00 H new ATOM 0 HE3 LYS A 53 25.275 5.690 -53.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 23.911 6.323 -55.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 24.404 7.708 -54.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 25.152 7.302 -56.062 1.00 0.00 H new ATOM 877 N GLU A 54 26.129 12.021 -52.337 1.00 0.00 N ATOM 878 CA GLU A 54 25.622 13.308 -52.796 1.00 0.00 C ATOM 879 C GLU A 54 26.755 14.321 -52.937 1.00 0.00 C ATOM 880 O GLU A 54 26.796 15.095 -53.894 1.00 0.00 O ATOM 881 CB GLU A 54 24.565 13.841 -51.827 1.00 0.00 C ATOM 882 CG GLU A 54 23.949 15.160 -52.261 1.00 0.00 C ATOM 883 CD GLU A 54 22.692 15.502 -51.485 1.00 0.00 C ATOM 884 OE1 GLU A 54 22.814 16.024 -50.358 1.00 0.00 O ATOM 885 OE2 GLU A 54 21.586 15.246 -52.006 1.00 0.00 O ATOM 0 H GLU A 54 25.808 11.748 -51.408 1.00 0.00 H new ATOM 0 HA GLU A 54 25.166 13.160 -53.775 1.00 0.00 H new ATOM 0 HB2 GLU A 54 23.774 13.098 -51.721 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.017 13.967 -50.843 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.680 15.958 -52.131 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.713 15.114 -53.324 1.00 0.00 H new