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 72:sc= 0.17 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= -0.136 K(o=-0.14,f=-1.1!) 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 15.592 -1.419 -32.210 1.00 0.00 N ATOM 586 CA ALA A 36 15.969 -0.017 -32.334 1.00 0.00 C ATOM 587 C ALA A 36 17.432 0.124 -32.743 1.00 0.00 C ATOM 588 O ALA A 36 17.776 0.960 -33.578 1.00 0.00 O ATOM 589 CB ALA A 36 15.713 0.716 -31.025 1.00 0.00 C ATOM 0 HA ALA A 36 15.355 0.431 -33.115 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.999 1.762 -31.132 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.654 0.653 -30.774 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.302 0.258 -30.230 1.00 0.00 H new ATOM 595 N LYS A 37 18.289 -0.700 -32.149 1.00 0.00 N ATOM 596 CA LYS A 37 19.715 -0.668 -32.452 1.00 0.00 C ATOM 597 C LYS A 37 19.954 -0.758 -33.956 1.00 0.00 C ATOM 598 O LYS A 37 20.725 0.019 -34.520 1.00 0.00 O ATOM 599 CB LYS A 37 20.434 -1.818 -31.741 1.00 0.00 C ATOM 600 CG LYS A 37 21.928 -1.857 -32.007 1.00 0.00 C ATOM 601 CD LYS A 37 22.528 -3.198 -31.619 1.00 0.00 C ATOM 602 CE LYS A 37 23.932 -3.365 -32.181 1.00 0.00 C ATOM 603 NZ LYS A 37 24.298 -4.799 -32.345 1.00 0.00 N ATOM 0 H LYS A 37 18.021 -1.398 -31.455 1.00 0.00 H new ATOM 0 HA LYS A 37 20.116 0.280 -32.094 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.267 -1.732 -30.667 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.992 -2.763 -32.058 1.00 0.00 H new ATOM 0 HG2 LYS A 37 22.116 -1.665 -33.063 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.419 -1.062 -31.447 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.557 -3.284 -30.533 1.00 0.00 H new ATOM 0 HD3 LYS A 37 21.890 -4.003 -31.985 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.999 -2.861 -33.145 1.00 0.00 H new ATOM 0 HE3 LYS A 37 24.649 -2.881 -31.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 25.261 -4.870 -32.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 24.259 -5.275 -31.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 23.630 -5.255 -32.998 1.00 0.00 H new ATOM 617 N THR A 38 19.287 -1.710 -34.601 1.00 0.00 N ATOM 618 CA THR A 38 19.427 -1.901 -36.039 1.00 0.00 C ATOM 619 C THR A 38 19.012 -0.648 -36.803 1.00 0.00 C ATOM 620 O THR A 38 19.693 -0.226 -37.738 1.00 0.00 O ATOM 621 CB THR A 38 18.584 -3.092 -36.532 1.00 0.00 C ATOM 622 OG1 THR A 38 17.904 -3.702 -35.429 1.00 0.00 O ATOM 623 CG2 THR A 38 19.459 -4.123 -37.228 1.00 0.00 C ATOM 0 H THR A 38 18.644 -2.361 -34.150 1.00 0.00 H new ATOM 0 HA THR A 38 20.480 -2.107 -36.230 1.00 0.00 H new ATOM 0 HB THR A 38 17.851 -2.718 -37.247 1.00 0.00 H new ATOM 0 HG1 THR A 38 17.182 -3.114 -35.124 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.842 -4.955 -37.567 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.951 -3.663 -38.085 1.00 0.00 H new ATOM 0 HG23 THR A 38 20.212 -4.491 -36.531 1.00 0.00 H new ATOM 631 N ASP A 39 17.893 -0.058 -36.398 1.00 0.00 N ATOM 632 CA ASP A 39 17.389 1.149 -37.043 1.00 0.00 C ATOM 633 C ASP A 39 18.418 2.272 -36.975 1.00 0.00 C ATOM 634 O ASP A 39 18.661 2.965 -37.963 1.00 0.00 O ATOM 635 CB ASP A 39 16.082 1.596 -36.386 1.00 0.00 C ATOM 636 CG ASP A 39 15.142 2.270 -37.366 1.00 0.00 C ATOM 637 OD1 ASP A 39 14.465 1.550 -38.128 1.00 0.00 O ATOM 638 OD2 ASP A 39 15.085 3.518 -37.371 1.00 0.00 O ATOM 0 H ASP A 39 17.318 -0.396 -35.626 1.00 0.00 H new ATOM 0 HA ASP A 39 17.199 0.919 -38.091 1.00 0.00 H new ATOM 0 HB2 ASP A 39 15.585 0.731 -35.947 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.305 2.283 -35.570 1.00 0.00 H new ATOM 643 N ALA A 40 19.019 2.447 -35.803 1.00 0.00 N ATOM 644 CA ALA A 40 20.023 3.486 -35.606 1.00 0.00 C ATOM 645 C ALA A 40 21.247 3.239 -36.481 1.00 0.00 C ATOM 646 O ALA A 40 21.744 4.152 -37.140 1.00 0.00 O ATOM 647 CB ALA A 40 20.426 3.560 -34.141 1.00 0.00 C ATOM 0 H ALA A 40 18.828 1.883 -34.975 1.00 0.00 H new ATOM 0 HA ALA A 40 19.585 4.440 -35.899 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.176 4.340 -34.009 1.00 0.00 H new ATOM 0 HB2 ALA A 40 19.551 3.792 -33.534 1.00 0.00 H new ATOM 0 HB3 ALA A 40 20.840 2.601 -33.829 1.00 0.00 H new ATOM 653 N ALA A 41 21.728 2.000 -36.483 1.00 0.00 N ATOM 654 CA ALA A 41 22.893 1.634 -37.278 1.00 0.00 C ATOM 655 C ALA A 41 22.668 1.942 -38.755 1.00 0.00 C ATOM 656 O ALA A 41 23.533 2.514 -39.419 1.00 0.00 O ATOM 657 CB ALA A 41 23.219 0.160 -37.089 1.00 0.00 C ATOM 0 H ALA A 41 21.328 1.233 -35.943 1.00 0.00 H new ATOM 0 HA ALA A 41 23.739 2.229 -36.934 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.091 -0.099 -37.689 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.431 -0.034 -36.037 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.369 -0.444 -37.405 1.00 0.00 H new ATOM 663 N LYS A 42 21.502 1.559 -39.264 1.00 0.00 N ATOM 664 CA LYS A 42 21.163 1.794 -40.662 1.00 0.00 C ATOM 665 C LYS A 42 20.994 3.285 -40.937 1.00 0.00 C ATOM 666 O LYS A 42 21.350 3.771 -42.010 1.00 0.00 O ATOM 667 CB LYS A 42 19.878 1.048 -41.029 1.00 0.00 C ATOM 668 CG LYS A 42 19.995 0.224 -42.299 1.00 0.00 C ATOM 669 CD LYS A 42 19.395 -1.161 -42.123 1.00 0.00 C ATOM 670 CE LYS A 42 17.875 -1.117 -42.146 1.00 0.00 C ATOM 671 NZ LYS A 42 17.285 -2.458 -42.414 1.00 0.00 N ATOM 0 H LYS A 42 20.775 1.084 -38.728 1.00 0.00 H new ATOM 0 HA LYS A 42 21.981 1.419 -41.277 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.601 0.392 -40.204 1.00 0.00 H new ATOM 0 HB3 LYS A 42 19.070 1.770 -41.147 1.00 0.00 H new ATOM 0 HG2 LYS A 42 19.490 0.739 -43.116 1.00 0.00 H new ATOM 0 HG3 LYS A 42 21.044 0.134 -42.580 1.00 0.00 H new ATOM 0 HD2 LYS A 42 19.753 -1.817 -42.916 1.00 0.00 H new ATOM 0 HD3 LYS A 42 19.733 -1.588 -41.179 1.00 0.00 H new ATOM 0 HE2 LYS A 42 17.508 -0.743 -41.190 1.00 0.00 H new ATOM 0 HE3 LYS A 42 17.544 -0.415 -42.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 16.248 -2.386 -42.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 17.615 -2.804 -43.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 17.580 -3.122 -41.670 1.00 0.00 H new ATOM 685 N GLU A 43 20.450 4.005 -39.961 1.00 0.00 N ATOM 686 CA GLU A 43 20.236 5.440 -40.099 1.00 0.00 C ATOM 687 C GLU A 43 21.562 6.174 -40.279 1.00 0.00 C ATOM 688 O GLU A 43 21.695 7.033 -41.152 1.00 0.00 O ATOM 689 CB GLU A 43 19.499 5.989 -38.876 1.00 0.00 C ATOM 690 CG GLU A 43 18.900 7.368 -39.093 1.00 0.00 C ATOM 691 CD GLU A 43 17.391 7.380 -38.941 1.00 0.00 C ATOM 692 OE1 GLU A 43 16.702 6.802 -39.808 1.00 0.00 O ATOM 693 OE2 GLU A 43 16.899 7.967 -37.955 1.00 0.00 O ATOM 0 H GLU A 43 20.150 3.618 -39.066 1.00 0.00 H new ATOM 0 HA GLU A 43 19.625 5.606 -40.987 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.704 5.296 -38.601 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.191 6.031 -38.035 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.339 8.067 -38.380 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.164 7.722 -40.090 1.00 0.00 H new ATOM 700 N ILE A 44 22.539 5.829 -39.448 1.00 0.00 N ATOM 701 CA ILE A 44 23.854 6.454 -39.515 1.00 0.00 C ATOM 702 C ILE A 44 24.601 6.030 -40.775 1.00 0.00 C ATOM 703 O ILE A 44 25.196 6.858 -41.465 1.00 0.00 O ATOM 704 CB ILE A 44 24.708 6.102 -38.282 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.003 6.550 -37.001 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.083 6.745 -38.390 1.00 0.00 C ATOM 707 CD1 ILE A 44 23.653 8.022 -36.987 1.00 0.00 C ATOM 0 H ILE A 44 22.445 5.120 -38.721 1.00 0.00 H new ATOM 0 HA ILE A 44 23.690 7.531 -39.538 1.00 0.00 H new ATOM 0 HB ILE A 44 24.836 5.020 -38.243 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.091 5.967 -36.875 1.00 0.00 H new ATOM 0 HG13 ILE A 44 24.643 6.329 -36.147 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.675 6.487 -37.512 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.586 6.381 -39.286 1.00 0.00 H new ATOM 0 HG23 ILE A 44 25.975 7.828 -38.450 1.00 0.00 H new ATOM 0 HD11 ILE A 44 23.156 8.269 -36.049 1.00 0.00 H new ATOM 0 HD12 ILE A 44 24.564 8.613 -37.081 1.00 0.00 H new ATOM 0 HD13 ILE A 44 22.987 8.246 -37.820 1.00 0.00 H new ATOM 719 N ASP A 45 24.563 4.735 -41.070 1.00 0.00 N ATOM 720 CA ASP A 45 25.234 4.200 -42.249 1.00 0.00 C ATOM 721 C ASP A 45 24.651 4.800 -43.525 1.00 0.00 C ATOM 722 O ASP A 45 25.386 5.226 -44.415 1.00 0.00 O ATOM 723 CB ASP A 45 25.111 2.676 -42.285 1.00 0.00 C ATOM 724 CG ASP A 45 26.165 1.990 -41.438 1.00 0.00 C ATOM 725 OD1 ASP A 45 25.946 1.849 -40.217 1.00 0.00 O ATOM 726 OD2 ASP A 45 27.209 1.593 -41.998 1.00 0.00 O ATOM 0 H ASP A 45 24.075 4.037 -40.509 1.00 0.00 H new ATOM 0 HA ASP A 45 26.288 4.470 -42.190 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.121 2.386 -41.933 1.00 0.00 H new ATOM 0 HB3 ASP A 45 25.197 2.332 -43.316 1.00 0.00 H new ATOM 731 N SER A 46 23.324 4.828 -43.607 1.00 0.00 N ATOM 732 CA SER A 46 22.642 5.371 -44.776 1.00 0.00 C ATOM 733 C SER A 46 22.905 6.868 -44.912 1.00 0.00 C ATOM 734 O SER A 46 23.207 7.360 -45.999 1.00 0.00 O ATOM 735 CB SER A 46 21.137 5.112 -44.680 1.00 0.00 C ATOM 736 OG SER A 46 20.486 5.437 -45.896 1.00 0.00 O ATOM 0 H SER A 46 22.700 4.481 -42.878 1.00 0.00 H new ATOM 0 HA SER A 46 23.034 4.870 -45.661 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.960 4.064 -44.437 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.714 5.703 -43.868 1.00 0.00 H new ATOM 0 HG SER A 46 19.526 5.261 -45.810 1.00 0.00 H new ATOM 742 N TYR A 47 22.787 7.585 -43.800 1.00 0.00 N ATOM 743 CA TYR A 47 23.008 9.027 -43.794 1.00 0.00 C ATOM 744 C TYR A 47 24.451 9.357 -44.165 1.00 0.00 C ATOM 745 O TYR A 47 24.719 10.354 -44.836 1.00 0.00 O ATOM 746 CB TYR A 47 22.677 9.609 -42.419 1.00 0.00 C ATOM 747 CG TYR A 47 21.214 9.946 -42.241 1.00 0.00 C ATOM 748 CD1 TYR A 47 20.223 9.051 -42.625 1.00 0.00 C ATOM 749 CD2 TYR A 47 20.823 11.158 -41.686 1.00 0.00 C ATOM 750 CE1 TYR A 47 18.885 9.355 -42.464 1.00 0.00 C ATOM 751 CE2 TYR A 47 19.488 11.470 -41.521 1.00 0.00 C ATOM 752 CZ TYR A 47 18.522 10.566 -41.912 1.00 0.00 C ATOM 753 OH TYR A 47 17.191 10.872 -41.749 1.00 0.00 O ATOM 0 H TYR A 47 22.540 7.192 -42.892 1.00 0.00 H new ATOM 0 HA TYR A 47 22.349 9.474 -44.538 1.00 0.00 H new ATOM 0 HB2 TYR A 47 22.973 8.895 -41.651 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.270 10.510 -42.262 1.00 0.00 H new ATOM 0 HD1 TYR A 47 20.503 8.102 -43.057 1.00 0.00 H new ATOM 0 HD2 TYR A 47 21.576 11.868 -41.378 1.00 0.00 H new ATOM 0 HE1 TYR A 47 18.127 8.648 -42.769 1.00 0.00 H new ATOM 0 HE2 TYR A 47 19.202 12.417 -41.088 1.00 0.00 H new ATOM 0 HH TYR A 47 17.107 11.761 -41.346 1.00 0.00 H new ATOM 763 N LYS A 48 25.377 8.513 -43.724 1.00 0.00 N ATOM 764 CA LYS A 48 26.793 8.712 -44.010 1.00 0.00 C ATOM 765 C LYS A 48 27.089 8.471 -45.487 1.00 0.00 C ATOM 766 O LYS A 48 27.815 9.241 -46.117 1.00 0.00 O ATOM 767 CB LYS A 48 27.644 7.776 -43.149 1.00 0.00 C ATOM 768 CG LYS A 48 29.138 7.934 -43.372 1.00 0.00 C ATOM 769 CD LYS A 48 29.798 6.603 -43.692 1.00 0.00 C ATOM 770 CE LYS A 48 30.197 5.861 -42.425 1.00 0.00 C ATOM 771 NZ LYS A 48 31.111 4.721 -42.715 1.00 0.00 N ATOM 0 H LYS A 48 25.172 7.684 -43.167 1.00 0.00 H new ATOM 0 HA LYS A 48 27.045 9.745 -43.771 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.421 7.960 -42.098 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.361 6.745 -43.360 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.313 8.634 -44.189 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.596 8.364 -42.481 1.00 0.00 H new ATOM 0 HD2 LYS A 48 29.114 5.987 -44.276 1.00 0.00 H new ATOM 0 HD3 LYS A 48 30.680 6.772 -44.309 1.00 0.00 H new ATOM 0 HE2 LYS A 48 30.685 6.552 -41.738 1.00 0.00 H new ATOM 0 HE3 LYS A 48 29.303 5.491 -41.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 31.360 4.241 -41.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 30.636 4.049 -43.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 31.976 5.077 -43.170 1.00 0.00 H new ATOM 785 N ILE A 49 26.523 7.400 -46.032 1.00 0.00 N ATOM 786 CA ILE A 49 26.725 7.060 -47.435 1.00 0.00 C ATOM 787 C ILE A 49 26.011 8.051 -48.349 1.00 0.00 C ATOM 788 O ILE A 49 26.542 8.446 -49.386 1.00 0.00 O ATOM 789 CB ILE A 49 26.224 5.638 -47.748 1.00 0.00 C ATOM 790 CG1 ILE A 49 26.962 4.613 -46.884 1.00 0.00 C ATOM 791 CG2 ILE A 49 26.409 5.324 -49.225 1.00 0.00 C ATOM 792 CD1 ILE A 49 26.206 3.314 -46.710 1.00 0.00 C ATOM 0 H ILE A 49 25.921 6.753 -45.523 1.00 0.00 H new ATOM 0 HA ILE A 49 27.798 7.107 -47.619 1.00 0.00 H new ATOM 0 HB ILE A 49 25.160 5.584 -47.516 1.00 0.00 H new ATOM 0 HG12 ILE A 49 27.932 4.402 -47.334 1.00 0.00 H new ATOM 0 HG13 ILE A 49 27.153 5.047 -45.903 1.00 0.00 H new ATOM 0 HG21 ILE A 49 26.050 4.315 -49.430 1.00 0.00 H new ATOM 0 HG22 ILE A 49 25.844 6.039 -49.823 1.00 0.00 H new ATOM 0 HG23 ILE A 49 27.466 5.392 -49.482 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.788 2.635 -46.087 1.00 0.00 H new ATOM 0 HD12 ILE A 49 25.247 3.513 -46.232 1.00 0.00 H new ATOM 0 HD13 ILE A 49 26.038 2.857 -47.685 1.00 0.00 H new ATOM 804 N GLN A 50 24.806 8.448 -47.954 1.00 0.00 N ATOM 805 CA GLN A 50 24.019 9.394 -48.737 1.00 0.00 C ATOM 806 C GLN A 50 24.651 10.782 -48.708 1.00 0.00 C ATOM 807 O GLN A 50 24.742 11.456 -49.735 1.00 0.00 O ATOM 808 CB GLN A 50 22.587 9.462 -48.206 1.00 0.00 C ATOM 809 CG GLN A 50 21.560 9.819 -49.269 1.00 0.00 C ATOM 810 CD GLN A 50 21.309 11.311 -49.360 1.00 0.00 C ATOM 811 OE1 GLN A 50 21.355 12.023 -48.356 1.00 0.00 O ATOM 812 NE2 GLN A 50 21.042 11.794 -50.568 1.00 0.00 N ATOM 0 H GLN A 50 24.353 8.130 -47.097 1.00 0.00 H new ATOM 0 HA GLN A 50 23.999 9.044 -49.769 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.325 8.499 -47.768 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.540 10.200 -47.405 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.902 9.452 -50.237 1.00 0.00 H new ATOM 0 HG3 GLN A 50 20.622 9.309 -49.048 1.00 0.00 H new ATOM 0 HE21 GLN A 50 21.014 11.168 -51.373 1.00 0.00 H new ATOM 0 HE22 GLN A 50 20.865 12.791 -50.691 1.00 0.00 H new ATOM 821 N LYS A 51 25.086 11.204 -47.526 1.00 0.00 N ATOM 822 CA LYS A 51 25.710 12.512 -47.362 1.00 0.00 C ATOM 823 C LYS A 51 27.048 12.571 -48.092 1.00 0.00 C ATOM 824 O LYS A 51 27.338 13.537 -48.798 1.00 0.00 O ATOM 825 CB LYS A 51 25.912 12.821 -45.877 1.00 0.00 C ATOM 826 CG LYS A 51 26.343 14.252 -45.606 1.00 0.00 C ATOM 827 CD LYS A 51 27.633 14.304 -44.805 1.00 0.00 C ATOM 828 CE LYS A 51 27.358 14.346 -43.309 1.00 0.00 C ATOM 829 NZ LYS A 51 27.779 13.088 -42.632 1.00 0.00 N ATOM 0 H LYS A 51 25.018 10.659 -46.667 1.00 0.00 H new ATOM 0 HA LYS A 51 25.047 13.261 -47.795 1.00 0.00 H new ATOM 0 HB2 LYS A 51 24.982 12.623 -45.344 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.662 12.142 -45.472 1.00 0.00 H new ATOM 0 HG2 LYS A 51 26.479 14.777 -46.551 1.00 0.00 H new ATOM 0 HG3 LYS A 51 25.555 14.773 -45.063 1.00 0.00 H new ATOM 0 HD2 LYS A 51 28.244 13.432 -45.040 1.00 0.00 H new ATOM 0 HD3 LYS A 51 28.208 15.183 -45.095 1.00 0.00 H new ATOM 0 HE2 LYS A 51 27.886 15.191 -42.866 1.00 0.00 H new ATOM 0 HE3 LYS A 51 26.294 14.511 -43.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 27.575 13.156 -41.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 27.257 12.285 -43.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 28.799 12.943 -42.772 1.00 0.00 H new ATOM 843 N ASP A 52 27.859 11.534 -47.916 1.00 0.00 N ATOM 844 CA ASP A 52 29.165 11.467 -48.560 1.00 0.00 C ATOM 845 C ASP A 52 29.021 11.417 -50.078 1.00 0.00 C ATOM 846 O ASP A 52 29.754 12.089 -50.805 1.00 0.00 O ATOM 847 CB ASP A 52 29.938 10.242 -48.069 1.00 0.00 C ATOM 848 CG ASP A 52 31.347 10.184 -48.626 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.820 11.215 -49.149 1.00 0.00 O ATOM 850 OD2 ASP A 52 31.976 9.109 -48.539 1.00 0.00 O ATOM 0 H ASP A 52 27.635 10.728 -47.332 1.00 0.00 H new ATOM 0 HA ASP A 52 29.719 12.367 -48.295 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.981 10.256 -46.980 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.400 9.338 -48.355 1.00 0.00 H new ATOM 855 N LYS A 53 28.072 10.617 -50.551 1.00 0.00 N ATOM 856 CA LYS A 53 27.831 10.478 -51.983 1.00 0.00 C ATOM 857 C LYS A 53 27.311 11.784 -52.575 1.00 0.00 C ATOM 858 O LYS A 53 27.687 12.166 -53.683 1.00 0.00 O ATOM 859 CB LYS A 53 26.829 9.352 -52.245 1.00 0.00 C ATOM 860 CG LYS A 53 27.447 7.965 -52.202 1.00 0.00 C ATOM 861 CD LYS A 53 27.485 7.329 -53.581 1.00 0.00 C ATOM 862 CE LYS A 53 28.767 7.679 -54.321 1.00 0.00 C ATOM 863 NZ LYS A 53 29.418 6.474 -54.905 1.00 0.00 N ATOM 0 H LYS A 53 27.456 10.054 -49.964 1.00 0.00 H new ATOM 0 HA LYS A 53 28.778 10.232 -52.464 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.031 9.408 -51.505 1.00 0.00 H new ATOM 0 HB3 LYS A 53 26.370 9.506 -53.221 1.00 0.00 H new ATOM 0 HG2 LYS A 53 28.459 8.029 -51.802 1.00 0.00 H new ATOM 0 HG3 LYS A 53 26.875 7.332 -51.524 1.00 0.00 H new ATOM 0 HD2 LYS A 53 27.403 6.246 -53.486 1.00 0.00 H new ATOM 0 HD3 LYS A 53 26.625 7.664 -54.161 1.00 0.00 H new ATOM 0 HE2 LYS A 53 28.545 8.392 -55.115 1.00 0.00 H new ATOM 0 HE3 LYS A 53 29.459 8.170 -53.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 30.288 6.755 -55.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 29.654 5.804 -54.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 28.768 6.020 -55.578 1.00 0.00 H new ATOM 877 N GLU A 54 26.446 12.464 -51.830 1.00 0.00 N ATOM 878 CA GLU A 54 25.876 13.728 -52.283 1.00 0.00 C ATOM 879 C GLU A 54 26.941 14.819 -52.331 1.00 0.00 C ATOM 880 O GLU A 54 26.988 15.617 -53.268 1.00 0.00 O ATOM 881 CB GLU A 54 24.732 14.156 -51.361 1.00 0.00 C ATOM 882 CG GLU A 54 23.974 15.375 -51.859 1.00 0.00 C ATOM 883 CD GLU A 54 22.921 15.849 -50.875 1.00 0.00 C ATOM 884 OE1 GLU A 54 23.147 15.713 -49.655 1.00 0.00 O ATOM 885 OE2 GLU A 54 21.873 16.356 -51.326 1.00 0.00 O ATOM 0 H GLU A 54 26.124 12.161 -50.911 1.00 0.00 H new ATOM 0 HA GLU A 54 25.486 13.581 -53.290 1.00 0.00 H new ATOM 0 HB2 GLU A 54 24.035 13.325 -51.251 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.135 14.368 -50.371 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.679 16.184 -52.049 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.497 15.138 -52.810 1.00 0.00 H new