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 92:sc= 0.639 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) 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 16.404 -0.849 -31.429 1.00 0.00 N ATOM 586 CA ALA A 36 16.860 0.536 -31.424 1.00 0.00 C ATOM 587 C ALA A 36 18.293 0.644 -31.934 1.00 0.00 C ATOM 588 O ALA A 36 18.605 1.500 -32.762 1.00 0.00 O ATOM 589 CB ALA A 36 16.750 1.122 -30.024 1.00 0.00 C ATOM 0 HA ALA A 36 16.219 1.106 -32.096 1.00 0.00 H new ATOM 0 HB1 ALA A 36 17.094 2.156 -30.034 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.711 1.088 -29.696 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.366 0.542 -29.337 1.00 0.00 H new ATOM 595 N LYS A 37 19.161 -0.228 -31.434 1.00 0.00 N ATOM 596 CA LYS A 37 20.562 -0.232 -31.840 1.00 0.00 C ATOM 597 C LYS A 37 20.691 -0.411 -33.349 1.00 0.00 C ATOM 598 O LYS A 37 21.426 0.323 -34.011 1.00 0.00 O ATOM 599 CB LYS A 37 21.321 -1.347 -31.116 1.00 0.00 C ATOM 600 CG LYS A 37 22.314 -0.837 -30.086 1.00 0.00 C ATOM 601 CD LYS A 37 21.625 -0.036 -28.995 1.00 0.00 C ATOM 602 CE LYS A 37 22.600 0.371 -27.901 1.00 0.00 C ATOM 603 NZ LYS A 37 23.317 1.632 -28.238 1.00 0.00 N ATOM 0 H LYS A 37 18.919 -0.942 -30.747 1.00 0.00 H new ATOM 0 HA LYS A 37 20.996 0.730 -31.568 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.603 -2.003 -30.623 1.00 0.00 H new ATOM 0 HB3 LYS A 37 21.852 -1.951 -31.852 1.00 0.00 H new ATOM 0 HG2 LYS A 37 22.843 -1.680 -29.641 1.00 0.00 H new ATOM 0 HG3 LYS A 37 23.062 -0.215 -30.578 1.00 0.00 H new ATOM 0 HD2 LYS A 37 21.170 0.855 -29.428 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.818 -0.627 -28.563 1.00 0.00 H new ATOM 0 HE2 LYS A 37 22.060 0.500 -26.963 1.00 0.00 H new ATOM 0 HE3 LYS A 37 23.325 -0.428 -27.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 23.972 1.875 -27.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 23.853 1.502 -29.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 22.628 2.401 -28.362 1.00 0.00 H new ATOM 617 N THR A 38 19.972 -1.390 -33.888 1.00 0.00 N ATOM 618 CA THR A 38 20.006 -1.665 -35.319 1.00 0.00 C ATOM 619 C THR A 38 19.541 -0.456 -36.122 1.00 0.00 C ATOM 620 O THR A 38 20.153 -0.094 -37.128 1.00 0.00 O ATOM 621 CB THR A 38 19.125 -2.876 -35.680 1.00 0.00 C ATOM 622 OG1 THR A 38 19.408 -3.967 -34.797 1.00 0.00 O ATOM 623 CG2 THR A 38 19.362 -3.307 -37.119 1.00 0.00 C ATOM 0 H THR A 38 19.359 -2.006 -33.355 1.00 0.00 H new ATOM 0 HA THR A 38 21.042 -1.890 -35.573 1.00 0.00 H new ATOM 0 HB THR A 38 18.081 -2.583 -35.573 1.00 0.00 H new ATOM 0 HG1 THR A 38 18.843 -4.733 -35.031 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.729 -4.164 -37.351 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.119 -2.483 -37.790 1.00 0.00 H new ATOM 0 HG23 THR A 38 20.408 -3.583 -37.248 1.00 0.00 H new ATOM 631 N ASP A 39 18.457 0.166 -35.673 1.00 0.00 N ATOM 632 CA ASP A 39 17.912 1.337 -36.349 1.00 0.00 C ATOM 633 C ASP A 39 18.936 2.467 -36.391 1.00 0.00 C ATOM 634 O ASP A 39 19.120 3.113 -37.422 1.00 0.00 O ATOM 635 CB ASP A 39 16.639 1.812 -35.646 1.00 0.00 C ATOM 636 CG ASP A 39 15.418 1.011 -36.057 1.00 0.00 C ATOM 637 OD1 ASP A 39 15.407 0.487 -37.190 1.00 0.00 O ATOM 638 OD2 ASP A 39 14.474 0.910 -35.245 1.00 0.00 O ATOM 0 H ASP A 39 17.938 -0.121 -34.843 1.00 0.00 H new ATOM 0 HA ASP A 39 17.669 1.054 -37.373 1.00 0.00 H new ATOM 0 HB2 ASP A 39 16.773 1.736 -34.567 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.473 2.865 -35.874 1.00 0.00 H new ATOM 643 N ALA A 40 19.598 2.701 -35.263 1.00 0.00 N ATOM 644 CA ALA A 40 20.604 3.752 -35.171 1.00 0.00 C ATOM 645 C ALA A 40 21.770 3.480 -36.115 1.00 0.00 C ATOM 646 O ALA A 40 22.218 4.371 -36.836 1.00 0.00 O ATOM 647 CB ALA A 40 21.101 3.883 -33.739 1.00 0.00 C ATOM 0 H ALA A 40 19.456 2.177 -34.400 1.00 0.00 H new ATOM 0 HA ALA A 40 20.140 4.692 -35.470 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.852 4.671 -33.685 1.00 0.00 H new ATOM 0 HB2 ALA A 40 20.265 4.132 -33.085 1.00 0.00 H new ATOM 0 HB3 ALA A 40 21.543 2.939 -33.419 1.00 0.00 H new ATOM 653 N ALA A 41 22.257 2.243 -36.105 1.00 0.00 N ATOM 654 CA ALA A 41 23.370 1.854 -36.962 1.00 0.00 C ATOM 655 C ALA A 41 23.032 2.069 -38.433 1.00 0.00 C ATOM 656 O ALA A 41 23.835 2.613 -39.192 1.00 0.00 O ATOM 657 CB ALA A 41 23.745 0.401 -36.712 1.00 0.00 C ATOM 0 H ALA A 41 21.898 1.494 -35.513 1.00 0.00 H new ATOM 0 HA ALA A 41 24.223 2.486 -36.716 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.578 0.124 -37.359 1.00 0.00 H new ATOM 0 HB2 ALA A 41 24.038 0.275 -35.670 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.889 -0.238 -36.928 1.00 0.00 H new ATOM 663 N LYS A 42 21.839 1.639 -38.830 1.00 0.00 N ATOM 664 CA LYS A 42 21.394 1.785 -40.211 1.00 0.00 C ATOM 665 C LYS A 42 21.178 3.254 -40.561 1.00 0.00 C ATOM 666 O LYS A 42 21.408 3.671 -41.695 1.00 0.00 O ATOM 667 CB LYS A 42 20.100 1.001 -40.437 1.00 0.00 C ATOM 668 CG LYS A 42 20.324 -0.474 -40.725 1.00 0.00 C ATOM 669 CD LYS A 42 19.187 -1.062 -41.543 1.00 0.00 C ATOM 670 CE LYS A 42 18.150 -1.732 -40.654 1.00 0.00 C ATOM 671 NZ LYS A 42 16.765 -1.310 -41.003 1.00 0.00 N ATOM 0 H LYS A 42 21.163 1.186 -38.215 1.00 0.00 H new ATOM 0 HA LYS A 42 22.172 1.385 -40.861 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.467 1.098 -39.555 1.00 0.00 H new ATOM 0 HB3 LYS A 42 19.556 1.447 -41.270 1.00 0.00 H new ATOM 0 HG2 LYS A 42 21.264 -0.602 -41.262 1.00 0.00 H new ATOM 0 HG3 LYS A 42 20.417 -1.019 -39.786 1.00 0.00 H new ATOM 0 HD2 LYS A 42 18.712 -0.274 -42.127 1.00 0.00 H new ATOM 0 HD3 LYS A 42 19.585 -1.789 -42.251 1.00 0.00 H new ATOM 0 HE2 LYS A 42 18.235 -2.815 -40.749 1.00 0.00 H new ATOM 0 HE3 LYS A 42 18.353 -1.487 -39.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 16.088 -1.788 -40.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 16.676 -0.280 -40.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 16.562 -1.567 -41.990 1.00 0.00 H new ATOM 685 N GLU A 43 20.736 4.033 -39.578 1.00 0.00 N ATOM 686 CA GLU A 43 20.491 5.456 -39.783 1.00 0.00 C ATOM 687 C GLU A 43 21.793 6.196 -40.075 1.00 0.00 C ATOM 688 O GLU A 43 21.863 7.011 -40.996 1.00 0.00 O ATOM 689 CB GLU A 43 19.811 6.061 -38.554 1.00 0.00 C ATOM 690 CG GLU A 43 19.288 7.470 -38.779 1.00 0.00 C ATOM 691 CD GLU A 43 19.493 8.368 -37.574 1.00 0.00 C ATOM 692 OE1 GLU A 43 20.643 8.468 -37.098 1.00 0.00 O ATOM 693 OE2 GLU A 43 18.504 8.970 -37.108 1.00 0.00 O ATOM 0 H GLU A 43 20.541 3.703 -38.633 1.00 0.00 H new ATOM 0 HA GLU A 43 19.831 5.565 -40.644 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.983 5.419 -38.254 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.520 6.074 -37.726 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.790 7.906 -39.642 1.00 0.00 H new ATOM 0 HG3 GLU A 43 18.225 7.425 -39.018 1.00 0.00 H new ATOM 700 N ILE A 44 22.821 5.907 -39.284 1.00 0.00 N ATOM 701 CA ILE A 44 24.120 6.544 -39.457 1.00 0.00 C ATOM 702 C ILE A 44 24.800 6.069 -40.736 1.00 0.00 C ATOM 703 O ILE A 44 25.373 6.865 -41.480 1.00 0.00 O ATOM 704 CB ILE A 44 25.049 6.263 -38.261 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.387 6.713 -36.957 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.385 6.964 -38.452 1.00 0.00 C ATOM 707 CD1 ILE A 44 25.080 6.193 -35.717 1.00 0.00 C ATOM 0 H ILE A 44 22.779 5.236 -38.517 1.00 0.00 H new ATOM 0 HA ILE A 44 23.938 7.617 -39.522 1.00 0.00 H new ATOM 0 HB ILE A 44 25.229 5.190 -38.204 1.00 0.00 H new ATOM 0 HG12 ILE A 44 24.371 7.802 -36.924 1.00 0.00 H new ATOM 0 HG13 ILE A 44 23.350 6.378 -36.951 1.00 0.00 H new ATOM 0 HG21 ILE A 44 27.030 6.756 -37.599 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.860 6.600 -39.363 1.00 0.00 H new ATOM 0 HG23 ILE A 44 26.224 8.039 -38.531 1.00 0.00 H new ATOM 0 HD11 ILE A 44 24.557 6.551 -34.830 1.00 0.00 H new ATOM 0 HD12 ILE A 44 25.073 5.103 -35.726 1.00 0.00 H new ATOM 0 HD13 ILE A 44 26.110 6.549 -35.699 1.00 0.00 H new ATOM 719 N ASP A 45 24.730 4.766 -40.987 1.00 0.00 N ATOM 720 CA ASP A 45 25.336 4.183 -42.179 1.00 0.00 C ATOM 721 C ASP A 45 24.637 4.678 -43.441 1.00 0.00 C ATOM 722 O ASP A 45 25.287 5.075 -44.408 1.00 0.00 O ATOM 723 CB ASP A 45 25.276 2.656 -42.113 1.00 0.00 C ATOM 724 CG ASP A 45 26.380 1.999 -42.918 1.00 0.00 C ATOM 725 OD1 ASP A 45 27.317 2.712 -43.335 1.00 0.00 O ATOM 726 OD2 ASP A 45 26.306 0.771 -43.131 1.00 0.00 O ATOM 0 H ASP A 45 24.260 4.094 -40.381 1.00 0.00 H new ATOM 0 HA ASP A 45 26.379 4.496 -42.217 1.00 0.00 H new ATOM 0 HB2 ASP A 45 25.349 2.337 -41.073 1.00 0.00 H new ATOM 0 HB3 ASP A 45 24.309 2.317 -42.484 1.00 0.00 H new ATOM 731 N SER A 46 23.308 4.650 -43.425 1.00 0.00 N ATOM 732 CA SER A 46 22.520 5.091 -44.571 1.00 0.00 C ATOM 733 C SER A 46 22.684 6.591 -44.797 1.00 0.00 C ATOM 734 O SER A 46 22.761 7.053 -45.936 1.00 0.00 O ATOM 735 CB SER A 46 21.043 4.753 -44.361 1.00 0.00 C ATOM 736 OG SER A 46 20.833 3.352 -44.377 1.00 0.00 O ATOM 0 H SER A 46 22.754 4.327 -42.632 1.00 0.00 H new ATOM 0 HA SER A 46 22.883 4.566 -45.455 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.704 5.164 -43.410 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.445 5.222 -45.142 1.00 0.00 H new ATOM 0 HG SER A 46 20.896 3.001 -43.464 1.00 0.00 H new ATOM 742 N TYR A 47 22.735 7.345 -43.705 1.00 0.00 N ATOM 743 CA TYR A 47 22.887 8.793 -43.783 1.00 0.00 C ATOM 744 C TYR A 47 24.287 9.170 -44.258 1.00 0.00 C ATOM 745 O TYR A 47 24.466 10.140 -44.995 1.00 0.00 O ATOM 746 CB TYR A 47 22.610 9.430 -42.420 1.00 0.00 C ATOM 747 CG TYR A 47 22.666 10.941 -42.435 1.00 0.00 C ATOM 748 CD1 TYR A 47 23.881 11.612 -42.362 1.00 0.00 C ATOM 749 CD2 TYR A 47 21.504 11.698 -42.524 1.00 0.00 C ATOM 750 CE1 TYR A 47 23.937 12.992 -42.375 1.00 0.00 C ATOM 751 CE2 TYR A 47 21.551 13.079 -42.538 1.00 0.00 C ATOM 752 CZ TYR A 47 22.769 13.721 -42.463 1.00 0.00 C ATOM 753 OH TYR A 47 22.821 15.096 -42.478 1.00 0.00 O ATOM 0 H TYR A 47 22.673 6.978 -42.755 1.00 0.00 H new ATOM 0 HA TYR A 47 22.164 9.170 -44.507 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.625 9.115 -42.074 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.336 9.055 -41.699 1.00 0.00 H new ATOM 0 HD1 TYR A 47 24.797 11.044 -42.294 1.00 0.00 H new ATOM 0 HD2 TYR A 47 20.548 11.199 -42.583 1.00 0.00 H new ATOM 0 HE1 TYR A 47 24.890 13.497 -42.317 1.00 0.00 H new ATOM 0 HE2 TYR A 47 20.638 13.652 -42.607 1.00 0.00 H new ATOM 0 HH TYR A 47 21.912 15.457 -42.545 1.00 0.00 H new ATOM 763 N LYS A 48 25.278 8.395 -43.830 1.00 0.00 N ATOM 764 CA LYS A 48 26.663 8.643 -44.211 1.00 0.00 C ATOM 765 C LYS A 48 26.884 8.335 -45.689 1.00 0.00 C ATOM 766 O LYS A 48 27.533 9.102 -46.401 1.00 0.00 O ATOM 767 CB LYS A 48 27.608 7.796 -43.356 1.00 0.00 C ATOM 768 CG LYS A 48 29.069 7.928 -43.751 1.00 0.00 C ATOM 769 CD LYS A 48 29.970 7.114 -42.837 1.00 0.00 C ATOM 770 CE LYS A 48 31.200 6.608 -43.575 1.00 0.00 C ATOM 771 NZ LYS A 48 32.380 6.495 -42.672 1.00 0.00 N ATOM 0 H LYS A 48 25.147 7.589 -43.218 1.00 0.00 H new ATOM 0 HA LYS A 48 26.877 9.698 -44.042 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.495 8.084 -42.311 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.313 6.749 -43.432 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.200 7.597 -44.781 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.364 8.977 -43.714 1.00 0.00 H new ATOM 0 HD2 LYS A 48 30.279 7.726 -41.989 1.00 0.00 H new ATOM 0 HD3 LYS A 48 29.413 6.269 -42.434 1.00 0.00 H new ATOM 0 HE2 LYS A 48 30.985 5.634 -44.015 1.00 0.00 H new ATOM 0 HE3 LYS A 48 31.435 7.285 -44.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 33.198 6.147 -43.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 32.601 7.429 -42.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 32.165 5.830 -41.902 1.00 0.00 H new ATOM 785 N ILE A 49 26.340 7.211 -46.142 1.00 0.00 N ATOM 786 CA ILE A 49 26.477 6.805 -47.535 1.00 0.00 C ATOM 787 C ILE A 49 25.664 7.710 -48.454 1.00 0.00 C ATOM 788 O ILE A 49 26.136 8.120 -49.514 1.00 0.00 O ATOM 789 CB ILE A 49 26.029 5.346 -47.743 1.00 0.00 C ATOM 790 CG1 ILE A 49 26.858 4.405 -46.866 1.00 0.00 C ATOM 791 CG2 ILE A 49 26.152 4.957 -49.209 1.00 0.00 C ATOM 792 CD1 ILE A 49 26.200 3.065 -46.627 1.00 0.00 C ATOM 0 H ILE A 49 25.801 6.566 -45.565 1.00 0.00 H new ATOM 0 HA ILE A 49 27.534 6.891 -47.786 1.00 0.00 H new ATOM 0 HB ILE A 49 24.983 5.258 -47.451 1.00 0.00 H new ATOM 0 HG12 ILE A 49 27.829 4.245 -47.335 1.00 0.00 H new ATOM 0 HG13 ILE A 49 27.043 4.886 -45.906 1.00 0.00 H new ATOM 0 HG21 ILE A 49 25.832 3.923 -49.339 1.00 0.00 H new ATOM 0 HG22 ILE A 49 25.523 5.611 -49.813 1.00 0.00 H new ATOM 0 HG23 ILE A 49 27.190 5.058 -49.526 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.844 2.450 -45.998 1.00 0.00 H new ATOM 0 HD12 ILE A 49 25.242 3.214 -46.129 1.00 0.00 H new ATOM 0 HD13 ILE A 49 26.039 2.563 -47.581 1.00 0.00 H new ATOM 804 N GLN A 50 24.439 8.018 -48.039 1.00 0.00 N ATOM 805 CA GLN A 50 23.560 8.876 -48.825 1.00 0.00 C ATOM 806 C GLN A 50 24.130 10.287 -48.931 1.00 0.00 C ATOM 807 O GLN A 50 24.141 10.885 -50.008 1.00 0.00 O ATOM 808 CB GLN A 50 22.165 8.922 -48.200 1.00 0.00 C ATOM 809 CG GLN A 50 21.176 9.771 -48.983 1.00 0.00 C ATOM 810 CD GLN A 50 20.425 10.752 -48.103 1.00 0.00 C ATOM 811 OE1 GLN A 50 19.408 10.409 -47.499 1.00 0.00 O ATOM 812 NE2 GLN A 50 20.924 11.980 -48.027 1.00 0.00 N ATOM 0 H GLN A 50 24.033 7.686 -47.164 1.00 0.00 H new ATOM 0 HA GLN A 50 23.487 8.457 -49.829 1.00 0.00 H new ATOM 0 HB2 GLN A 50 21.777 7.906 -48.122 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.243 9.313 -47.185 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.709 10.320 -49.760 1.00 0.00 H new ATOM 0 HG3 GLN A 50 20.462 9.119 -49.486 1.00 0.00 H new ATOM 0 HE21 GLN A 50 21.769 12.220 -48.545 1.00 0.00 H new ATOM 0 HE22 GLN A 50 20.462 12.683 -47.451 1.00 0.00 H new ATOM 821 N LYS A 51 24.600 10.816 -47.807 1.00 0.00 N ATOM 822 CA LYS A 51 25.172 12.157 -47.772 1.00 0.00 C ATOM 823 C LYS A 51 26.497 12.203 -48.527 1.00 0.00 C ATOM 824 O LYS A 51 26.746 13.124 -49.306 1.00 0.00 O ATOM 825 CB LYS A 51 25.382 12.606 -46.324 1.00 0.00 C ATOM 826 CG LYS A 51 25.606 14.102 -46.178 1.00 0.00 C ATOM 827 CD LYS A 51 27.084 14.452 -46.234 1.00 0.00 C ATOM 828 CE LYS A 51 27.648 14.711 -44.846 1.00 0.00 C ATOM 829 NZ LYS A 51 28.901 15.515 -44.898 1.00 0.00 N ATOM 0 H LYS A 51 24.596 10.336 -46.907 1.00 0.00 H new ATOM 0 HA LYS A 51 24.473 12.837 -48.259 1.00 0.00 H new ATOM 0 HB2 LYS A 51 24.513 12.318 -45.733 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.239 12.076 -45.909 1.00 0.00 H new ATOM 0 HG2 LYS A 51 25.076 14.629 -46.971 1.00 0.00 H new ATOM 0 HG3 LYS A 51 25.186 14.443 -45.232 1.00 0.00 H new ATOM 0 HD2 LYS A 51 27.634 13.638 -46.705 1.00 0.00 H new ATOM 0 HD3 LYS A 51 27.227 15.335 -46.857 1.00 0.00 H new ATOM 0 HE2 LYS A 51 26.905 15.234 -44.244 1.00 0.00 H new ATOM 0 HE3 LYS A 51 27.847 13.760 -44.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 29.254 15.670 -43.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.618 15.004 -45.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 28.706 16.433 -45.347 1.00 0.00 H new ATOM 843 N ASP A 52 27.341 11.205 -48.292 1.00 0.00 N ATOM 844 CA ASP A 52 28.640 11.131 -48.953 1.00 0.00 C ATOM 845 C ASP A 52 28.475 11.029 -50.466 1.00 0.00 C ATOM 846 O ASP A 52 29.184 11.690 -51.225 1.00 0.00 O ATOM 847 CB ASP A 52 29.433 9.931 -48.432 1.00 0.00 C ATOM 848 CG ASP A 52 30.761 9.762 -49.144 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.661 10.599 -48.925 1.00 0.00 O ATOM 850 OD2 ASP A 52 30.899 8.793 -49.919 1.00 0.00 O ATOM 0 H ASP A 52 27.150 10.436 -47.649 1.00 0.00 H new ATOM 0 HA ASP A 52 29.188 12.045 -48.726 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.610 10.052 -47.363 1.00 0.00 H new ATOM 0 HB3 ASP A 52 28.839 9.025 -48.556 1.00 0.00 H new ATOM 855 N LYS A 53 27.535 10.196 -50.899 1.00 0.00 N ATOM 856 CA LYS A 53 27.275 10.007 -52.321 1.00 0.00 C ATOM 857 C LYS A 53 26.649 11.257 -52.931 1.00 0.00 C ATOM 858 O LYS A 53 27.008 11.665 -54.035 1.00 0.00 O ATOM 859 CB LYS A 53 26.353 8.804 -52.537 1.00 0.00 C ATOM 860 CG LYS A 53 26.519 8.147 -53.896 1.00 0.00 C ATOM 861 CD LYS A 53 27.407 6.916 -53.815 1.00 0.00 C ATOM 862 CE LYS A 53 27.304 6.072 -55.076 1.00 0.00 C ATOM 863 NZ LYS A 53 26.087 5.213 -55.071 1.00 0.00 N ATOM 0 H LYS A 53 26.940 9.640 -50.285 1.00 0.00 H new ATOM 0 HA LYS A 53 28.228 9.820 -52.817 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.546 8.065 -51.759 1.00 0.00 H new ATOM 0 HB3 LYS A 53 25.318 9.125 -52.422 1.00 0.00 H new ATOM 0 HG2 LYS A 53 25.541 7.866 -54.287 1.00 0.00 H new ATOM 0 HG3 LYS A 53 26.950 8.862 -54.597 1.00 0.00 H new ATOM 0 HD2 LYS A 53 28.442 7.222 -53.664 1.00 0.00 H new ATOM 0 HD3 LYS A 53 27.122 6.317 -52.950 1.00 0.00 H new ATOM 0 HE2 LYS A 53 27.284 6.724 -55.949 1.00 0.00 H new ATOM 0 HE3 LYS A 53 28.191 5.445 -55.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 26.053 4.654 -55.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 26.117 4.573 -54.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 25.239 5.812 -55.010 1.00 0.00 H new ATOM 877 N GLU A 54 25.714 11.860 -52.204 1.00 0.00 N ATOM 878 CA GLU A 54 25.040 13.064 -52.675 1.00 0.00 C ATOM 879 C GLU A 54 26.041 14.193 -52.905 1.00 0.00 C ATOM 880 O GLU A 54 25.984 14.892 -53.918 1.00 0.00 O ATOM 881 CB GLU A 54 23.977 13.507 -51.668 1.00 0.00 C ATOM 882 CG GLU A 54 23.310 14.825 -52.026 1.00 0.00 C ATOM 883 CD GLU A 54 22.227 15.217 -51.041 1.00 0.00 C ATOM 884 OE1 GLU A 54 21.285 14.420 -50.847 1.00 0.00 O ATOM 885 OE2 GLU A 54 22.320 16.321 -50.464 1.00 0.00 O ATOM 0 H GLU A 54 25.406 11.535 -51.287 1.00 0.00 H new ATOM 0 HA GLU A 54 24.557 12.832 -53.624 1.00 0.00 H new ATOM 0 HB2 GLU A 54 23.214 12.732 -51.593 1.00 0.00 H new ATOM 0 HB3 GLU A 54 24.437 13.598 -50.684 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.064 15.611 -52.063 1.00 0.00 H new ATOM 0 HG3 GLU A 54 22.878 14.750 -53.024 1.00 0.00 H new