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= 0.0492 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 88:sc= 0.656 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= -0.18 K(o=-0.18,f=-1.6!) 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 14.994 -0.024 -31.633 1.00 0.00 N ATOM 586 CA ALA A 36 15.405 1.369 -31.765 1.00 0.00 C ATOM 587 C ALA A 36 16.884 1.473 -32.120 1.00 0.00 C ATOM 588 O ALA A 36 17.265 2.209 -33.031 1.00 0.00 O ATOM 589 CB ALA A 36 15.113 2.130 -30.480 1.00 0.00 C ATOM 0 HA ALA A 36 14.831 1.816 -32.577 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.425 3.168 -30.593 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.044 2.093 -30.270 1.00 0.00 H new ATOM 0 HB3 ALA A 36 15.661 1.674 -29.655 1.00 0.00 H new ATOM 595 N LYS A 37 17.715 0.734 -31.394 1.00 0.00 N ATOM 596 CA LYS A 37 19.154 0.742 -31.631 1.00 0.00 C ATOM 597 C LYS A 37 19.467 0.421 -33.089 1.00 0.00 C ATOM 598 O LYS A 37 20.256 1.113 -33.733 1.00 0.00 O ATOM 599 CB LYS A 37 19.849 -0.268 -30.715 1.00 0.00 C ATOM 600 CG LYS A 37 21.364 -0.241 -30.819 1.00 0.00 C ATOM 601 CD LYS A 37 21.865 -1.169 -31.912 1.00 0.00 C ATOM 602 CE LYS A 37 23.333 -1.518 -31.718 1.00 0.00 C ATOM 603 NZ LYS A 37 23.632 -2.914 -32.141 1.00 0.00 N ATOM 0 H LYS A 37 17.417 0.121 -30.635 1.00 0.00 H new ATOM 0 HA LYS A 37 19.528 1.742 -31.409 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.560 -0.069 -29.683 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.494 -1.270 -30.957 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.697 0.776 -31.023 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.800 -0.534 -29.864 1.00 0.00 H new ATOM 0 HD2 LYS A 37 21.270 -2.082 -31.916 1.00 0.00 H new ATOM 0 HD3 LYS A 37 21.728 -0.695 -32.884 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.950 -0.825 -32.291 1.00 0.00 H new ATOM 0 HE3 LYS A 37 23.601 -1.391 -30.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 24.642 -3.113 -31.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 23.062 -3.577 -31.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 23.401 -3.029 -33.148 1.00 0.00 H new ATOM 617 N THR A 38 18.842 -0.632 -33.606 1.00 0.00 N ATOM 618 CA THR A 38 19.053 -1.044 -34.988 1.00 0.00 C ATOM 619 C THR A 38 18.687 0.074 -35.957 1.00 0.00 C ATOM 620 O THR A 38 19.417 0.345 -36.911 1.00 0.00 O ATOM 621 CB THR A 38 18.227 -2.298 -35.333 1.00 0.00 C ATOM 622 OG1 THR A 38 16.986 -2.279 -34.620 1.00 0.00 O ATOM 623 CG2 THR A 38 18.996 -3.565 -34.987 1.00 0.00 C ATOM 0 H THR A 38 18.185 -1.215 -33.088 1.00 0.00 H new ATOM 0 HA THR A 38 20.113 -1.277 -35.090 1.00 0.00 H new ATOM 0 HB THR A 38 18.030 -2.292 -36.405 1.00 0.00 H new ATOM 0 HG1 THR A 38 16.466 -3.079 -34.846 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.393 -4.437 -35.239 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.927 -3.592 -35.553 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.220 -3.575 -33.920 1.00 0.00 H new ATOM 631 N ASP A 39 17.553 0.719 -35.707 1.00 0.00 N ATOM 632 CA ASP A 39 17.091 1.810 -36.557 1.00 0.00 C ATOM 633 C ASP A 39 18.108 2.947 -36.584 1.00 0.00 C ATOM 634 O ASP A 39 18.417 3.492 -37.643 1.00 0.00 O ATOM 635 CB ASP A 39 15.739 2.330 -36.067 1.00 0.00 C ATOM 636 CG ASP A 39 14.628 2.094 -37.071 1.00 0.00 C ATOM 637 OD1 ASP A 39 14.453 2.941 -37.972 1.00 0.00 O ATOM 638 OD2 ASP A 39 13.934 1.062 -36.957 1.00 0.00 O ATOM 0 H ASP A 39 16.937 0.505 -34.923 1.00 0.00 H new ATOM 0 HA ASP A 39 16.977 1.424 -37.570 1.00 0.00 H new ATOM 0 HB2 ASP A 39 15.484 1.841 -35.127 1.00 0.00 H new ATOM 0 HB3 ASP A 39 15.817 3.397 -35.860 1.00 0.00 H new ATOM 643 N ALA A 40 18.623 3.300 -35.411 1.00 0.00 N ATOM 644 CA ALA A 40 19.606 4.371 -35.300 1.00 0.00 C ATOM 645 C ALA A 40 20.876 4.034 -36.073 1.00 0.00 C ATOM 646 O ALA A 40 21.400 4.863 -36.817 1.00 0.00 O ATOM 647 CB ALA A 40 19.931 4.639 -33.838 1.00 0.00 C ATOM 0 H ALA A 40 18.376 2.860 -34.524 1.00 0.00 H new ATOM 0 HA ALA A 40 19.175 5.272 -35.737 1.00 0.00 H new ATOM 0 HB1 ALA A 40 20.666 5.441 -33.770 1.00 0.00 H new ATOM 0 HB2 ALA A 40 19.023 4.933 -33.311 1.00 0.00 H new ATOM 0 HB3 ALA A 40 20.337 3.735 -33.384 1.00 0.00 H new ATOM 653 N ALA A 41 21.366 2.812 -35.892 1.00 0.00 N ATOM 654 CA ALA A 41 22.575 2.365 -36.574 1.00 0.00 C ATOM 655 C ALA A 41 22.397 2.406 -38.088 1.00 0.00 C ATOM 656 O ALA A 41 23.296 2.825 -38.818 1.00 0.00 O ATOM 657 CB ALA A 41 22.947 0.961 -36.122 1.00 0.00 C ATOM 0 H ALA A 41 20.945 2.114 -35.279 1.00 0.00 H new ATOM 0 HA ALA A 41 23.385 3.046 -36.311 1.00 0.00 H new ATOM 0 HB1 ALA A 41 23.851 0.640 -36.639 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.124 0.960 -35.046 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.132 0.276 -36.356 1.00 0.00 H new ATOM 663 N LYS A 42 21.233 1.967 -38.555 1.00 0.00 N ATOM 664 CA LYS A 42 20.937 1.953 -39.982 1.00 0.00 C ATOM 665 C LYS A 42 20.822 3.373 -40.528 1.00 0.00 C ATOM 666 O LYS A 42 21.235 3.650 -41.653 1.00 0.00 O ATOM 667 CB LYS A 42 19.638 1.187 -40.247 1.00 0.00 C ATOM 668 CG LYS A 42 19.628 0.449 -41.575 1.00 0.00 C ATOM 669 CD LYS A 42 18.212 0.129 -42.023 1.00 0.00 C ATOM 670 CE LYS A 42 17.528 -0.835 -41.066 1.00 0.00 C ATOM 671 NZ LYS A 42 16.104 -1.065 -41.433 1.00 0.00 N ATOM 0 H LYS A 42 20.479 1.616 -37.965 1.00 0.00 H new ATOM 0 HA LYS A 42 21.759 1.451 -40.493 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.478 0.471 -39.441 1.00 0.00 H new ATOM 0 HB3 LYS A 42 18.802 1.886 -40.223 1.00 0.00 H new ATOM 0 HG2 LYS A 42 20.122 1.056 -42.334 1.00 0.00 H new ATOM 0 HG3 LYS A 42 20.199 -0.475 -41.484 1.00 0.00 H new ATOM 0 HD2 LYS A 42 17.633 1.050 -42.088 1.00 0.00 H new ATOM 0 HD3 LYS A 42 18.235 -0.304 -43.023 1.00 0.00 H new ATOM 0 HE2 LYS A 42 18.061 -1.786 -41.066 1.00 0.00 H new ATOM 0 HE3 LYS A 42 17.582 -0.439 -40.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 15.674 -1.727 -40.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 15.589 -0.162 -41.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 16.053 -1.467 -42.391 1.00 0.00 H new ATOM 685 N GLU A 43 20.260 4.268 -39.722 1.00 0.00 N ATOM 686 CA GLU A 43 20.093 5.660 -40.125 1.00 0.00 C ATOM 687 C GLU A 43 21.447 6.344 -40.293 1.00 0.00 C ATOM 688 O GLU A 43 21.683 7.040 -41.280 1.00 0.00 O ATOM 689 CB GLU A 43 19.252 6.415 -39.094 1.00 0.00 C ATOM 690 CG GLU A 43 17.859 6.768 -39.585 1.00 0.00 C ATOM 691 CD GLU A 43 16.978 7.334 -38.488 1.00 0.00 C ATOM 692 OE1 GLU A 43 17.504 7.613 -37.390 1.00 0.00 O ATOM 693 OE2 GLU A 43 15.764 7.499 -38.728 1.00 0.00 O ATOM 0 H GLU A 43 19.913 4.055 -38.787 1.00 0.00 H new ATOM 0 HA GLU A 43 19.577 5.674 -41.085 1.00 0.00 H new ATOM 0 HB2 GLU A 43 19.167 5.808 -38.192 1.00 0.00 H new ATOM 0 HB3 GLU A 43 19.772 7.331 -38.814 1.00 0.00 H new ATOM 0 HG2 GLU A 43 17.937 7.494 -40.394 1.00 0.00 H new ATOM 0 HG3 GLU A 43 17.388 5.877 -40.000 1.00 0.00 H new ATOM 700 N ILE A 44 22.331 6.140 -39.322 1.00 0.00 N ATOM 701 CA ILE A 44 23.660 6.736 -39.363 1.00 0.00 C ATOM 702 C ILE A 44 24.489 6.154 -40.502 1.00 0.00 C ATOM 703 O ILE A 44 25.151 6.885 -41.239 1.00 0.00 O ATOM 704 CB ILE A 44 24.412 6.526 -38.035 1.00 0.00 C ATOM 705 CG1 ILE A 44 23.608 7.107 -36.870 1.00 0.00 C ATOM 706 CG2 ILE A 44 25.793 7.161 -38.102 1.00 0.00 C ATOM 707 CD1 ILE A 44 24.071 6.620 -35.515 1.00 0.00 C ATOM 0 H ILE A 44 22.151 5.567 -38.498 1.00 0.00 H new ATOM 0 HA ILE A 44 23.522 7.805 -39.528 1.00 0.00 H new ATOM 0 HB ILE A 44 24.533 5.456 -37.869 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.676 8.195 -36.899 1.00 0.00 H new ATOM 0 HG13 ILE A 44 22.557 6.849 -37.000 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.312 7.004 -37.156 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.365 6.704 -38.910 1.00 0.00 H new ATOM 0 HG23 ILE A 44 25.693 8.230 -38.288 1.00 0.00 H new ATOM 0 HD11 ILE A 44 23.457 7.072 -34.736 1.00 0.00 H new ATOM 0 HD12 ILE A 44 23.977 5.535 -35.467 1.00 0.00 H new ATOM 0 HD13 ILE A 44 25.113 6.901 -35.364 1.00 0.00 H new ATOM 719 N ASP A 45 24.447 4.833 -40.642 1.00 0.00 N ATOM 720 CA ASP A 45 25.192 4.152 -41.694 1.00 0.00 C ATOM 721 C ASP A 45 24.656 4.528 -43.071 1.00 0.00 C ATOM 722 O ASP A 45 25.421 4.845 -43.981 1.00 0.00 O ATOM 723 CB ASP A 45 25.118 2.636 -41.501 1.00 0.00 C ATOM 724 CG ASP A 45 26.061 2.144 -40.421 1.00 0.00 C ATOM 725 OD1 ASP A 45 26.938 2.926 -39.996 1.00 0.00 O ATOM 726 OD2 ASP A 45 25.923 0.976 -40.000 1.00 0.00 O ATOM 0 H ASP A 45 23.905 4.213 -40.040 1.00 0.00 H new ATOM 0 HA ASP A 45 26.233 4.469 -41.631 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.097 2.355 -41.244 1.00 0.00 H new ATOM 0 HB3 ASP A 45 25.358 2.141 -42.442 1.00 0.00 H new ATOM 731 N SER A 46 23.335 4.490 -43.217 1.00 0.00 N ATOM 732 CA SER A 46 22.696 4.822 -44.485 1.00 0.00 C ATOM 733 C SER A 46 22.985 6.268 -44.876 1.00 0.00 C ATOM 734 O SER A 46 23.240 6.568 -46.043 1.00 0.00 O ATOM 735 CB SER A 46 21.185 4.599 -44.393 1.00 0.00 C ATOM 736 OG SER A 46 20.875 3.217 -44.355 1.00 0.00 O ATOM 0 H SER A 46 22.687 4.233 -42.473 1.00 0.00 H new ATOM 0 HA SER A 46 23.107 4.167 -45.253 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.796 5.087 -43.499 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.693 5.062 -45.249 1.00 0.00 H new ATOM 0 HG SER A 46 20.895 2.903 -43.427 1.00 0.00 H new ATOM 742 N TYR A 47 22.943 7.160 -43.893 1.00 0.00 N ATOM 743 CA TYR A 47 23.197 8.575 -44.134 1.00 0.00 C ATOM 744 C TYR A 47 24.669 8.818 -44.453 1.00 0.00 C ATOM 745 O TYR A 47 25.008 9.684 -45.260 1.00 0.00 O ATOM 746 CB TYR A 47 22.785 9.403 -42.915 1.00 0.00 C ATOM 747 CG TYR A 47 22.811 10.895 -43.160 1.00 0.00 C ATOM 748 CD1 TYR A 47 22.238 11.442 -44.301 1.00 0.00 C ATOM 749 CD2 TYR A 47 23.408 11.758 -42.250 1.00 0.00 C ATOM 750 CE1 TYR A 47 22.260 12.804 -44.529 1.00 0.00 C ATOM 751 CE2 TYR A 47 23.434 13.122 -42.469 1.00 0.00 C ATOM 752 CZ TYR A 47 22.859 13.640 -43.610 1.00 0.00 C ATOM 753 OH TYR A 47 22.882 14.998 -43.833 1.00 0.00 O ATOM 0 H TYR A 47 22.735 6.928 -42.922 1.00 0.00 H new ATOM 0 HA TYR A 47 22.602 8.884 -44.993 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.780 9.111 -42.610 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.451 9.168 -42.085 1.00 0.00 H new ATOM 0 HD1 TYR A 47 21.767 10.791 -45.023 1.00 0.00 H new ATOM 0 HD2 TYR A 47 23.860 11.356 -41.355 1.00 0.00 H new ATOM 0 HE1 TYR A 47 21.811 13.212 -45.422 1.00 0.00 H new ATOM 0 HE2 TYR A 47 23.902 13.779 -41.751 1.00 0.00 H new ATOM 0 HH TYR A 47 23.340 15.444 -43.090 1.00 0.00 H new ATOM 763 N LYS A 48 25.541 8.045 -43.813 1.00 0.00 N ATOM 764 CA LYS A 48 26.978 8.172 -44.028 1.00 0.00 C ATOM 765 C LYS A 48 27.355 7.752 -45.445 1.00 0.00 C ATOM 766 O LYS A 48 28.139 8.426 -46.114 1.00 0.00 O ATOM 767 CB LYS A 48 27.743 7.322 -43.012 1.00 0.00 C ATOM 768 CG LYS A 48 29.248 7.518 -43.065 1.00 0.00 C ATOM 769 CD LYS A 48 29.965 6.236 -43.452 1.00 0.00 C ATOM 770 CE LYS A 48 30.273 5.380 -42.233 1.00 0.00 C ATOM 771 NZ LYS A 48 31.668 5.580 -41.753 1.00 0.00 N ATOM 0 H LYS A 48 25.277 7.324 -43.141 1.00 0.00 H new ATOM 0 HA LYS A 48 27.249 9.219 -43.894 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.389 7.563 -42.010 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.516 6.270 -43.186 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.488 8.301 -43.784 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.606 7.857 -42.093 1.00 0.00 H new ATOM 0 HD2 LYS A 48 29.348 5.669 -44.149 1.00 0.00 H new ATOM 0 HD3 LYS A 48 30.892 6.479 -43.971 1.00 0.00 H new ATOM 0 HE2 LYS A 48 29.575 5.624 -41.432 1.00 0.00 H new ATOM 0 HE3 LYS A 48 30.121 4.329 -42.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 31.838 4.979 -40.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 32.335 5.323 -42.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 31.806 6.578 -41.494 1.00 0.00 H new ATOM 785 N ILE A 49 26.791 6.637 -45.897 1.00 0.00 N ATOM 786 CA ILE A 49 27.067 6.130 -47.235 1.00 0.00 C ATOM 787 C ILE A 49 26.435 7.018 -48.301 1.00 0.00 C ATOM 788 O ILE A 49 27.068 7.345 -49.305 1.00 0.00 O ATOM 789 CB ILE A 49 26.549 4.690 -47.410 1.00 0.00 C ATOM 790 CG1 ILE A 49 27.227 3.755 -46.406 1.00 0.00 C ATOM 791 CG2 ILE A 49 26.788 4.210 -48.833 1.00 0.00 C ATOM 792 CD1 ILE A 49 28.718 3.615 -46.622 1.00 0.00 C ATOM 0 H ILE A 49 26.140 6.068 -45.356 1.00 0.00 H new ATOM 0 HA ILE A 49 28.150 6.135 -47.356 1.00 0.00 H new ATOM 0 HB ILE A 49 25.476 4.681 -47.220 1.00 0.00 H new ATOM 0 HG12 ILE A 49 27.048 4.127 -45.397 1.00 0.00 H new ATOM 0 HG13 ILE A 49 26.765 2.770 -46.470 1.00 0.00 H new ATOM 0 HG21 ILE A 49 26.416 3.191 -48.940 1.00 0.00 H new ATOM 0 HG22 ILE A 49 26.263 4.863 -49.530 1.00 0.00 H new ATOM 0 HG23 ILE A 49 27.856 4.232 -49.050 1.00 0.00 H new ATOM 0 HD11 ILE A 49 29.132 2.938 -45.875 1.00 0.00 H new ATOM 0 HD12 ILE A 49 28.905 3.214 -47.618 1.00 0.00 H new ATOM 0 HD13 ILE A 49 29.192 4.592 -46.529 1.00 0.00 H new ATOM 804 N GLN A 50 25.185 7.407 -48.074 1.00 0.00 N ATOM 805 CA GLN A 50 24.468 8.260 -49.015 1.00 0.00 C ATOM 806 C GLN A 50 25.131 9.629 -49.124 1.00 0.00 C ATOM 807 O GLN A 50 25.295 10.165 -50.219 1.00 0.00 O ATOM 808 CB GLN A 50 23.009 8.419 -48.582 1.00 0.00 C ATOM 809 CG GLN A 50 22.078 8.816 -49.715 1.00 0.00 C ATOM 810 CD GLN A 50 21.413 7.621 -50.370 1.00 0.00 C ATOM 811 OE1 GLN A 50 21.163 6.604 -49.723 1.00 0.00 O ATOM 812 NE2 GLN A 50 21.123 7.738 -51.660 1.00 0.00 N ATOM 0 H GLN A 50 24.648 7.146 -47.247 1.00 0.00 H new ATOM 0 HA GLN A 50 24.499 7.783 -49.995 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.663 7.480 -48.150 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.952 9.172 -47.796 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.311 9.489 -49.331 1.00 0.00 H new ATOM 0 HG3 GLN A 50 22.641 9.370 -50.466 1.00 0.00 H new ATOM 0 HE21 GLN A 50 21.348 8.600 -52.157 1.00 0.00 H new ATOM 0 HE22 GLN A 50 20.675 6.966 -52.154 1.00 0.00 H new ATOM 821 N LYS A 51 25.510 10.189 -47.980 1.00 0.00 N ATOM 822 CA LYS A 51 26.157 11.496 -47.946 1.00 0.00 C ATOM 823 C LYS A 51 27.545 11.433 -48.575 1.00 0.00 C ATOM 824 O LYS A 51 27.918 12.299 -49.366 1.00 0.00 O ATOM 825 CB LYS A 51 26.260 11.998 -46.504 1.00 0.00 C ATOM 826 CG LYS A 51 26.666 13.458 -46.397 1.00 0.00 C ATOM 827 CD LYS A 51 27.600 13.692 -45.221 1.00 0.00 C ATOM 828 CE LYS A 51 26.833 14.105 -43.974 1.00 0.00 C ATOM 829 NZ LYS A 51 27.449 15.288 -43.311 1.00 0.00 N ATOM 0 H LYS A 51 25.380 9.759 -47.064 1.00 0.00 H new ATOM 0 HA LYS A 51 25.548 12.191 -48.524 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.298 11.860 -46.010 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.985 11.387 -45.966 1.00 0.00 H new ATOM 0 HG2 LYS A 51 27.156 13.769 -47.320 1.00 0.00 H new ATOM 0 HG3 LYS A 51 25.776 14.077 -46.285 1.00 0.00 H new ATOM 0 HD2 LYS A 51 28.165 12.783 -45.017 1.00 0.00 H new ATOM 0 HD3 LYS A 51 28.323 14.466 -45.478 1.00 0.00 H new ATOM 0 HE2 LYS A 51 25.802 14.335 -44.241 1.00 0.00 H new ATOM 0 HE3 LYS A 51 26.803 13.271 -43.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 26.898 15.538 -42.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 28.425 15.061 -43.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 27.455 16.092 -43.971 1.00 0.00 H new ATOM 843 N ASP A 52 28.304 10.402 -48.219 1.00 0.00 N ATOM 844 CA ASP A 52 29.651 10.225 -48.750 1.00 0.00 C ATOM 845 C ASP A 52 29.613 9.977 -50.255 1.00 0.00 C ATOM 846 O ASP A 52 30.440 10.499 -51.002 1.00 0.00 O ATOM 847 CB ASP A 52 30.351 9.062 -48.046 1.00 0.00 C ATOM 848 CG ASP A 52 30.878 9.446 -46.677 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.322 10.601 -46.516 1.00 0.00 O ATOM 850 OD2 ASP A 52 30.846 8.590 -45.768 1.00 0.00 O ATOM 0 H ASP A 52 28.010 9.676 -47.565 1.00 0.00 H new ATOM 0 HA ASP A 52 30.212 11.141 -48.565 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.654 8.231 -47.943 1.00 0.00 H new ATOM 0 HB3 ASP A 52 31.177 8.711 -48.665 1.00 0.00 H new ATOM 855 N LYS A 53 28.647 9.176 -50.693 1.00 0.00 N ATOM 856 CA LYS A 53 28.500 8.858 -52.108 1.00 0.00 C ATOM 857 C LYS A 53 28.035 10.079 -52.895 1.00 0.00 C ATOM 858 O LYS A 53 28.545 10.362 -53.978 1.00 0.00 O ATOM 859 CB LYS A 53 27.505 7.710 -52.293 1.00 0.00 C ATOM 860 CG LYS A 53 28.127 6.334 -52.130 1.00 0.00 C ATOM 861 CD LYS A 53 28.717 5.831 -53.437 1.00 0.00 C ATOM 862 CE LYS A 53 29.456 4.515 -53.245 1.00 0.00 C ATOM 863 NZ LYS A 53 30.182 4.101 -54.478 1.00 0.00 N ATOM 0 H LYS A 53 27.954 8.735 -50.088 1.00 0.00 H new ATOM 0 HA LYS A 53 29.474 8.552 -52.489 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.696 7.822 -51.571 1.00 0.00 H new ATOM 0 HB3 LYS A 53 27.059 7.783 -53.285 1.00 0.00 H new ATOM 0 HG2 LYS A 53 28.907 6.374 -51.369 1.00 0.00 H new ATOM 0 HG3 LYS A 53 27.372 5.632 -51.776 1.00 0.00 H new ATOM 0 HD2 LYS A 53 27.921 5.699 -54.170 1.00 0.00 H new ATOM 0 HD3 LYS A 53 29.401 6.578 -53.840 1.00 0.00 H new ATOM 0 HE2 LYS A 53 30.164 4.613 -52.422 1.00 0.00 H new ATOM 0 HE3 LYS A 53 28.746 3.738 -52.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 30.672 3.200 -54.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 29.503 3.983 -55.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 30.878 4.831 -54.733 1.00 0.00 H new ATOM 877 N GLU A 54 27.065 10.800 -52.341 1.00 0.00 N ATOM 878 CA GLU A 54 26.532 11.991 -52.992 1.00 0.00 C ATOM 879 C GLU A 54 27.568 13.113 -53.005 1.00 0.00 C ATOM 880 O GLU A 54 27.659 13.878 -53.966 1.00 0.00 O ATOM 881 CB GLU A 54 25.262 12.463 -52.282 1.00 0.00 C ATOM 882 CG GLU A 54 24.436 13.442 -53.099 1.00 0.00 C ATOM 883 CD GLU A 54 23.145 12.831 -53.611 1.00 0.00 C ATOM 884 OE1 GLU A 54 23.152 11.630 -53.951 1.00 0.00 O ATOM 885 OE2 GLU A 54 22.129 13.554 -53.671 1.00 0.00 O ATOM 0 H GLU A 54 26.633 10.580 -51.444 1.00 0.00 H new ATOM 0 HA GLU A 54 26.288 11.732 -54.022 1.00 0.00 H new ATOM 0 HB2 GLU A 54 24.648 11.596 -52.040 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.537 12.932 -51.337 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.204 14.314 -52.488 1.00 0.00 H new ATOM 0 HG3 GLU A 54 25.027 13.794 -53.944 1.00 0.00 H new