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= 0.0844 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) 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 15.787 -0.175 -31.354 1.00 0.00 N ATOM 586 CA ALA A 36 16.255 1.197 -31.501 1.00 0.00 C ATOM 587 C ALA A 36 17.696 1.235 -31.999 1.00 0.00 C ATOM 588 O ALA A 36 18.030 1.994 -32.908 1.00 0.00 O ATOM 589 CB ALA A 36 16.132 1.941 -30.180 1.00 0.00 C ATOM 0 HA ALA A 36 15.628 1.691 -32.243 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.485 2.965 -30.305 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.089 1.953 -29.865 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.734 1.439 -29.422 1.00 0.00 H new ATOM 595 N LYS A 37 18.547 0.411 -31.397 1.00 0.00 N ATOM 596 CA LYS A 37 19.953 0.349 -31.779 1.00 0.00 C ATOM 597 C LYS A 37 20.099 0.146 -33.284 1.00 0.00 C ATOM 598 O LYS A 37 20.871 0.843 -33.943 1.00 0.00 O ATOM 599 CB LYS A 37 20.656 -0.785 -31.030 1.00 0.00 C ATOM 600 CG LYS A 37 21.251 -0.358 -29.700 1.00 0.00 C ATOM 601 CD LYS A 37 22.675 -0.865 -29.537 1.00 0.00 C ATOM 602 CE LYS A 37 22.701 -2.310 -29.066 1.00 0.00 C ATOM 603 NZ LYS A 37 23.232 -3.226 -30.114 1.00 0.00 N ATOM 0 H LYS A 37 18.287 -0.224 -30.642 1.00 0.00 H new ATOM 0 HA LYS A 37 20.419 1.297 -31.511 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.944 -1.592 -30.858 1.00 0.00 H new ATOM 0 HB3 LYS A 37 21.448 -1.189 -31.660 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.241 0.730 -29.628 1.00 0.00 H new ATOM 0 HG3 LYS A 37 20.633 -0.737 -28.886 1.00 0.00 H new ATOM 0 HD2 LYS A 37 23.203 -0.781 -30.487 1.00 0.00 H new ATOM 0 HD3 LYS A 37 23.206 -0.238 -28.821 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.316 -2.389 -28.169 1.00 0.00 H new ATOM 0 HE3 LYS A 37 21.693 -2.620 -28.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 23.233 -4.202 -29.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 22.631 -3.170 -30.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 24.203 -2.946 -30.360 1.00 0.00 H new ATOM 617 N THR A 38 19.351 -0.812 -33.823 1.00 0.00 N ATOM 618 CA THR A 38 19.398 -1.106 -35.250 1.00 0.00 C ATOM 619 C THR A 38 19.006 0.114 -36.076 1.00 0.00 C ATOM 620 O THR A 38 19.653 0.434 -37.073 1.00 0.00 O ATOM 621 CB THR A 38 18.466 -2.278 -35.613 1.00 0.00 C ATOM 622 OG1 THR A 38 17.396 -2.365 -34.665 1.00 0.00 O ATOM 623 CG2 THR A 38 19.234 -3.591 -35.641 1.00 0.00 C ATOM 0 H THR A 38 18.706 -1.397 -33.293 1.00 0.00 H new ATOM 0 HA THR A 38 20.426 -1.383 -35.482 1.00 0.00 H new ATOM 0 HB THR A 38 18.056 -2.094 -36.606 1.00 0.00 H new ATOM 0 HG1 THR A 38 16.807 -3.111 -34.904 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.555 -4.404 -35.899 1.00 0.00 H new ATOM 0 HG22 THR A 38 20.029 -3.532 -36.384 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.669 -3.779 -34.659 1.00 0.00 H new ATOM 631 N ASP A 39 17.945 0.792 -35.653 1.00 0.00 N ATOM 632 CA ASP A 39 17.468 1.980 -36.353 1.00 0.00 C ATOM 633 C ASP A 39 18.555 3.048 -36.413 1.00 0.00 C ATOM 634 O ASP A 39 18.780 3.661 -37.457 1.00 0.00 O ATOM 635 CB ASP A 39 16.223 2.539 -35.663 1.00 0.00 C ATOM 636 CG ASP A 39 15.179 3.019 -36.652 1.00 0.00 C ATOM 637 OD1 ASP A 39 15.532 3.227 -37.832 1.00 0.00 O ATOM 638 OD2 ASP A 39 14.010 3.187 -36.247 1.00 0.00 O ATOM 0 H ASP A 39 17.399 0.540 -34.829 1.00 0.00 H new ATOM 0 HA ASP A 39 17.210 1.692 -37.372 1.00 0.00 H new ATOM 0 HB2 ASP A 39 15.788 1.769 -35.025 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.511 3.366 -35.014 1.00 0.00 H new ATOM 643 N ALA A 40 19.226 3.267 -35.287 1.00 0.00 N ATOM 644 CA ALA A 40 20.290 4.260 -35.212 1.00 0.00 C ATOM 645 C ALA A 40 21.447 3.896 -36.135 1.00 0.00 C ATOM 646 O ALA A 40 21.950 4.739 -36.877 1.00 0.00 O ATOM 647 CB ALA A 40 20.780 4.401 -33.778 1.00 0.00 C ATOM 0 H ALA A 40 19.051 2.770 -34.414 1.00 0.00 H new ATOM 0 HA ALA A 40 19.884 5.217 -35.542 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.575 5.146 -33.737 1.00 0.00 H new ATOM 0 HB2 ALA A 40 19.954 4.716 -33.141 1.00 0.00 H new ATOM 0 HB3 ALA A 40 21.163 3.442 -33.428 1.00 0.00 H new ATOM 653 N ALA A 41 21.865 2.636 -36.084 1.00 0.00 N ATOM 654 CA ALA A 41 22.963 2.160 -36.917 1.00 0.00 C ATOM 655 C ALA A 41 22.665 2.382 -38.396 1.00 0.00 C ATOM 656 O ALA A 41 23.514 2.866 -39.145 1.00 0.00 O ATOM 657 CB ALA A 41 23.232 0.688 -36.645 1.00 0.00 C ATOM 0 H ALA A 41 21.460 1.926 -35.474 1.00 0.00 H new ATOM 0 HA ALA A 41 23.855 2.733 -36.663 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.054 0.346 -37.274 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.497 0.554 -35.596 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.337 0.107 -36.870 1.00 0.00 H new ATOM 663 N LYS A 42 21.455 2.024 -38.811 1.00 0.00 N ATOM 664 CA LYS A 42 21.044 2.183 -40.201 1.00 0.00 C ATOM 665 C LYS A 42 20.926 3.659 -40.567 1.00 0.00 C ATOM 666 O LYS A 42 21.221 4.053 -41.695 1.00 0.00 O ATOM 667 CB LYS A 42 19.707 1.479 -40.443 1.00 0.00 C ATOM 668 CG LYS A 42 19.290 1.450 -41.903 1.00 0.00 C ATOM 669 CD LYS A 42 17.833 1.845 -42.075 1.00 0.00 C ATOM 670 CE LYS A 42 17.627 3.333 -41.839 1.00 0.00 C ATOM 671 NZ LYS A 42 16.218 3.745 -42.090 1.00 0.00 N ATOM 0 H LYS A 42 20.741 1.621 -38.204 1.00 0.00 H new ATOM 0 HA LYS A 42 21.807 1.729 -40.834 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.772 0.456 -40.072 1.00 0.00 H new ATOM 0 HB3 LYS A 42 18.932 1.980 -39.862 1.00 0.00 H new ATOM 0 HG2 LYS A 42 19.922 2.128 -42.476 1.00 0.00 H new ATOM 0 HG3 LYS A 42 19.447 0.450 -42.307 1.00 0.00 H new ATOM 0 HD2 LYS A 42 17.501 1.586 -43.080 1.00 0.00 H new ATOM 0 HD3 LYS A 42 17.216 1.276 -41.379 1.00 0.00 H new ATOM 0 HE2 LYS A 42 17.900 3.579 -40.813 1.00 0.00 H new ATOM 0 HE3 LYS A 42 18.292 3.900 -42.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 16.119 4.766 -41.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 15.965 3.534 -43.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 15.585 3.223 -41.451 1.00 0.00 H new ATOM 685 N GLU A 43 20.495 4.470 -39.607 1.00 0.00 N ATOM 686 CA GLU A 43 20.340 5.903 -39.830 1.00 0.00 C ATOM 687 C GLU A 43 21.686 6.555 -40.131 1.00 0.00 C ATOM 688 O GLU A 43 21.808 7.348 -41.066 1.00 0.00 O ATOM 689 CB GLU A 43 19.702 6.566 -38.608 1.00 0.00 C ATOM 690 CG GLU A 43 19.606 8.079 -38.716 1.00 0.00 C ATOM 691 CD GLU A 43 18.565 8.666 -37.783 1.00 0.00 C ATOM 692 OE1 GLU A 43 18.775 8.611 -36.553 1.00 0.00 O ATOM 693 OE2 GLU A 43 17.542 9.179 -38.281 1.00 0.00 O ATOM 0 H GLU A 43 20.247 4.160 -38.667 1.00 0.00 H new ATOM 0 HA GLU A 43 19.687 6.042 -40.692 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.702 6.156 -38.464 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.282 6.310 -37.722 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.578 8.518 -38.492 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.363 8.351 -39.743 1.00 0.00 H new ATOM 700 N ILE A 44 22.693 6.217 -39.333 1.00 0.00 N ATOM 701 CA ILE A 44 24.030 6.769 -39.515 1.00 0.00 C ATOM 702 C ILE A 44 24.681 6.227 -40.783 1.00 0.00 C ATOM 703 O ILE A 44 25.273 6.978 -41.558 1.00 0.00 O ATOM 704 CB ILE A 44 24.937 6.453 -38.311 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.330 7.019 -37.025 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.332 7.017 -38.537 1.00 0.00 C ATOM 707 CD1 ILE A 44 24.052 8.504 -37.091 1.00 0.00 C ATOM 0 H ILE A 44 22.609 5.564 -38.554 1.00 0.00 H new ATOM 0 HA ILE A 44 23.916 7.850 -39.601 1.00 0.00 H new ATOM 0 HB ILE A 44 25.016 5.371 -38.208 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.400 6.493 -36.809 1.00 0.00 H new ATOM 0 HG13 ILE A 44 25.008 6.821 -36.195 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.962 6.786 -37.678 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.764 6.572 -39.433 1.00 0.00 H new ATOM 0 HG23 ILE A 44 26.272 8.098 -38.662 1.00 0.00 H new ATOM 0 HD11 ILE A 44 23.623 8.836 -36.146 1.00 0.00 H new ATOM 0 HD12 ILE A 44 24.983 9.041 -37.276 1.00 0.00 H new ATOM 0 HD13 ILE A 44 23.350 8.707 -37.899 1.00 0.00 H new ATOM 719 N ASP A 45 24.565 4.920 -40.988 1.00 0.00 N ATOM 720 CA ASP A 45 25.140 4.277 -42.165 1.00 0.00 C ATOM 721 C ASP A 45 24.493 4.803 -43.442 1.00 0.00 C ATOM 722 O ASP A 45 25.176 5.072 -44.430 1.00 0.00 O ATOM 723 CB ASP A 45 24.968 2.760 -42.078 1.00 0.00 C ATOM 724 CG ASP A 45 26.088 2.093 -41.304 1.00 0.00 C ATOM 725 OD1 ASP A 45 26.596 2.711 -40.345 1.00 0.00 O ATOM 726 OD2 ASP A 45 26.456 0.953 -41.657 1.00 0.00 O ATOM 0 H ASP A 45 24.079 4.285 -40.355 1.00 0.00 H new ATOM 0 HA ASP A 45 26.204 4.513 -42.195 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.015 2.532 -41.601 1.00 0.00 H new ATOM 0 HB3 ASP A 45 24.928 2.344 -43.085 1.00 0.00 H new ATOM 731 N SER A 46 23.172 4.947 -43.414 1.00 0.00 N ATOM 732 CA SER A 46 22.432 5.436 -44.571 1.00 0.00 C ATOM 733 C SER A 46 22.773 6.895 -44.858 1.00 0.00 C ATOM 734 O SER A 46 23.023 7.273 -46.003 1.00 0.00 O ATOM 735 CB SER A 46 20.926 5.289 -44.340 1.00 0.00 C ATOM 736 OG SER A 46 20.192 5.717 -45.474 1.00 0.00 O ATOM 0 H SER A 46 22.592 4.732 -42.603 1.00 0.00 H new ATOM 0 HA SER A 46 22.721 4.837 -45.435 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.688 4.248 -44.121 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.630 5.874 -43.469 1.00 0.00 H new ATOM 0 HG SER A 46 19.233 5.612 -45.302 1.00 0.00 H new ATOM 742 N TYR A 47 22.782 7.711 -43.809 1.00 0.00 N ATOM 743 CA TYR A 47 23.091 9.129 -43.947 1.00 0.00 C ATOM 744 C TYR A 47 24.517 9.330 -44.449 1.00 0.00 C ATOM 745 O TYR A 47 24.788 10.231 -45.243 1.00 0.00 O ATOM 746 CB TYR A 47 22.903 9.845 -42.608 1.00 0.00 C ATOM 747 CG TYR A 47 21.535 10.466 -42.440 1.00 0.00 C ATOM 748 CD1 TYR A 47 21.027 11.345 -43.389 1.00 0.00 C ATOM 749 CD2 TYR A 47 20.749 10.173 -41.332 1.00 0.00 C ATOM 750 CE1 TYR A 47 19.778 11.915 -43.239 1.00 0.00 C ATOM 751 CE2 TYR A 47 19.498 10.737 -41.174 1.00 0.00 C ATOM 752 CZ TYR A 47 19.017 11.608 -42.130 1.00 0.00 C ATOM 753 OH TYR A 47 17.771 12.172 -41.977 1.00 0.00 O ATOM 0 H TYR A 47 22.579 7.414 -42.854 1.00 0.00 H new ATOM 0 HA TYR A 47 22.405 9.555 -44.679 1.00 0.00 H new ATOM 0 HB2 TYR A 47 23.072 9.135 -41.799 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.660 10.623 -42.512 1.00 0.00 H new ATOM 0 HD1 TYR A 47 21.619 11.587 -44.259 1.00 0.00 H new ATOM 0 HD2 TYR A 47 21.123 9.492 -40.581 1.00 0.00 H new ATOM 0 HE1 TYR A 47 19.399 12.597 -43.986 1.00 0.00 H new ATOM 0 HE2 TYR A 47 18.900 10.498 -40.307 1.00 0.00 H new ATOM 0 HH TYR A 47 17.367 11.851 -41.144 1.00 0.00 H new ATOM 763 N LYS A 48 25.427 8.483 -43.979 1.00 0.00 N ATOM 764 CA LYS A 48 26.827 8.564 -44.380 1.00 0.00 C ATOM 765 C LYS A 48 26.999 8.158 -45.840 1.00 0.00 C ATOM 766 O LYS A 48 27.717 8.814 -46.596 1.00 0.00 O ATOM 767 CB LYS A 48 27.687 7.669 -43.486 1.00 0.00 C ATOM 768 CG LYS A 48 28.427 8.427 -42.397 1.00 0.00 C ATOM 769 CD LYS A 48 27.472 9.226 -41.526 1.00 0.00 C ATOM 770 CE LYS A 48 27.626 10.721 -41.756 1.00 0.00 C ATOM 771 NZ LYS A 48 27.166 11.513 -40.581 1.00 0.00 N ATOM 0 H LYS A 48 25.220 7.733 -43.320 1.00 0.00 H new ATOM 0 HA LYS A 48 27.152 9.598 -44.268 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.051 6.914 -43.024 1.00 0.00 H new ATOM 0 HB3 LYS A 48 28.412 7.140 -44.105 1.00 0.00 H new ATOM 0 HG2 LYS A 48 28.984 7.724 -41.778 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.156 9.099 -42.851 1.00 0.00 H new ATOM 0 HD2 LYS A 48 26.446 8.928 -41.741 1.00 0.00 H new ATOM 0 HD3 LYS A 48 27.657 8.997 -40.476 1.00 0.00 H new ATOM 0 HE2 LYS A 48 28.671 10.951 -41.962 1.00 0.00 H new ATOM 0 HE3 LYS A 48 27.055 11.014 -42.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 27.287 12.527 -40.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 26.162 11.313 -40.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 27.728 11.252 -39.745 1.00 0.00 H new ATOM 785 N ILE A 49 26.336 7.075 -46.231 1.00 0.00 N ATOM 786 CA ILE A 49 26.414 6.584 -47.601 1.00 0.00 C ATOM 787 C ILE A 49 25.690 7.520 -48.562 1.00 0.00 C ATOM 788 O ILE A 49 26.111 7.699 -49.705 1.00 0.00 O ATOM 789 CB ILE A 49 25.814 5.171 -47.728 1.00 0.00 C ATOM 790 CG1 ILE A 49 26.562 4.192 -46.821 1.00 0.00 C ATOM 791 CG2 ILE A 49 25.862 4.704 -49.175 1.00 0.00 C ATOM 792 CD1 ILE A 49 25.726 3.006 -46.393 1.00 0.00 C ATOM 0 H ILE A 49 25.738 6.521 -45.618 1.00 0.00 H new ATOM 0 HA ILE A 49 27.471 6.545 -47.863 1.00 0.00 H new ATOM 0 HB ILE A 49 24.771 5.205 -47.412 1.00 0.00 H new ATOM 0 HG12 ILE A 49 27.449 3.832 -47.342 1.00 0.00 H new ATOM 0 HG13 ILE A 49 26.907 4.722 -45.933 1.00 0.00 H new ATOM 0 HG21 ILE A 49 25.435 3.704 -49.249 1.00 0.00 H new ATOM 0 HG22 ILE A 49 25.289 5.391 -49.798 1.00 0.00 H new ATOM 0 HG23 ILE A 49 26.897 4.682 -49.516 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.320 2.354 -45.752 1.00 0.00 H new ATOM 0 HD12 ILE A 49 24.852 3.356 -45.844 1.00 0.00 H new ATOM 0 HD13 ILE A 49 25.403 2.452 -47.274 1.00 0.00 H new ATOM 804 N GLN A 50 24.600 8.116 -48.090 1.00 0.00 N ATOM 805 CA GLN A 50 23.818 9.036 -48.909 1.00 0.00 C ATOM 806 C GLN A 50 24.577 10.337 -49.143 1.00 0.00 C ATOM 807 O GLN A 50 24.628 10.846 -50.263 1.00 0.00 O ATOM 808 CB GLN A 50 22.473 9.329 -48.240 1.00 0.00 C ATOM 809 CG GLN A 50 21.664 10.404 -48.948 1.00 0.00 C ATOM 810 CD GLN A 50 20.260 9.946 -49.291 1.00 0.00 C ATOM 811 OE1 GLN A 50 19.449 9.675 -48.406 1.00 0.00 O ATOM 812 NE2 GLN A 50 19.966 9.857 -50.583 1.00 0.00 N ATOM 0 H GLN A 50 24.238 7.979 -47.146 1.00 0.00 H new ATOM 0 HA GLN A 50 23.641 8.562 -49.875 1.00 0.00 H new ATOM 0 HB2 GLN A 50 21.887 8.410 -48.203 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.649 9.637 -47.209 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.609 11.289 -48.314 1.00 0.00 H new ATOM 0 HG3 GLN A 50 22.180 10.699 -49.862 1.00 0.00 H new ATOM 0 HE21 GLN A 50 20.669 10.092 -51.283 1.00 0.00 H new ATOM 0 HE22 GLN A 50 19.037 9.554 -50.875 1.00 0.00 H new ATOM 821 N LYS A 51 25.167 10.872 -48.079 1.00 0.00 N ATOM 822 CA LYS A 51 25.926 12.114 -48.167 1.00 0.00 C ATOM 823 C LYS A 51 27.211 11.911 -48.963 1.00 0.00 C ATOM 824 O LYS A 51 27.591 12.757 -49.772 1.00 0.00 O ATOM 825 CB LYS A 51 26.257 12.634 -46.767 1.00 0.00 C ATOM 826 CG LYS A 51 26.256 14.149 -46.664 1.00 0.00 C ATOM 827 CD LYS A 51 24.848 14.713 -46.764 1.00 0.00 C ATOM 828 CE LYS A 51 24.752 15.782 -47.843 1.00 0.00 C ATOM 829 NZ LYS A 51 23.552 16.645 -47.662 1.00 0.00 N ATOM 0 H LYS A 51 25.134 10.464 -47.145 1.00 0.00 H new ATOM 0 HA LYS A 51 25.311 12.850 -48.685 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.534 12.230 -46.058 1.00 0.00 H new ATOM 0 HB3 LYS A 51 27.237 12.259 -46.472 1.00 0.00 H new ATOM 0 HG2 LYS A 51 26.704 14.451 -45.717 1.00 0.00 H new ATOM 0 HG3 LYS A 51 26.875 14.569 -47.457 1.00 0.00 H new ATOM 0 HD2 LYS A 51 24.147 13.908 -46.984 1.00 0.00 H new ATOM 0 HD3 LYS A 51 24.555 15.137 -45.803 1.00 0.00 H new ATOM 0 HE2 LYS A 51 25.650 16.400 -47.824 1.00 0.00 H new ATOM 0 HE3 LYS A 51 24.713 15.307 -48.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 23.522 17.360 -48.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 22.694 16.060 -47.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 23.601 17.119 -46.737 1.00 0.00 H new ATOM 843 N ASP A 52 27.874 10.784 -48.730 1.00 0.00 N ATOM 844 CA ASP A 52 29.116 10.469 -49.427 1.00 0.00 C ATOM 845 C ASP A 52 28.861 10.242 -50.914 1.00 0.00 C ATOM 846 O ASP A 52 29.610 10.724 -51.764 1.00 0.00 O ATOM 847 CB ASP A 52 29.770 9.230 -48.813 1.00 0.00 C ATOM 848 CG ASP A 52 31.203 9.045 -49.271 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.839 10.051 -49.651 1.00 0.00 O ATOM 850 OD2 ASP A 52 31.689 7.895 -49.250 1.00 0.00 O ATOM 0 H ASP A 52 27.572 10.073 -48.064 1.00 0.00 H new ATOM 0 HA ASP A 52 29.791 11.318 -49.318 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.747 9.311 -47.726 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.190 8.347 -49.079 1.00 0.00 H new ATOM 855 N LYS A 53 27.800 9.503 -51.221 1.00 0.00 N ATOM 856 CA LYS A 53 27.445 9.211 -52.605 1.00 0.00 C ATOM 857 C LYS A 53 27.016 10.479 -53.336 1.00 0.00 C ATOM 858 O LYS A 53 27.401 10.705 -54.482 1.00 0.00 O ATOM 859 CB LYS A 53 26.321 8.174 -52.656 1.00 0.00 C ATOM 860 CG LYS A 53 26.142 7.539 -54.024 1.00 0.00 C ATOM 861 CD LYS A 53 24.798 6.840 -54.143 1.00 0.00 C ATOM 862 CE LYS A 53 24.929 5.495 -54.841 1.00 0.00 C ATOM 863 NZ LYS A 53 24.919 5.635 -56.323 1.00 0.00 N ATOM 0 H LYS A 53 27.171 9.095 -50.530 1.00 0.00 H new ATOM 0 HA LYS A 53 28.326 8.807 -53.103 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.526 7.392 -51.925 1.00 0.00 H new ATOM 0 HB3 LYS A 53 25.386 8.649 -52.360 1.00 0.00 H new ATOM 0 HG2 LYS A 53 26.224 8.305 -54.795 1.00 0.00 H new ATOM 0 HG3 LYS A 53 26.943 6.821 -54.201 1.00 0.00 H new ATOM 0 HD2 LYS A 53 24.373 6.696 -53.150 1.00 0.00 H new ATOM 0 HD3 LYS A 53 24.105 7.473 -54.698 1.00 0.00 H new ATOM 0 HE2 LYS A 53 25.855 5.012 -54.528 1.00 0.00 H new ATOM 0 HE3 LYS A 53 24.111 4.845 -54.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 25.010 4.696 -56.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 24.025 6.072 -56.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 25.715 6.235 -56.620 1.00 0.00 H new ATOM 877 N GLU A 54 26.218 11.302 -52.664 1.00 0.00 N ATOM 878 CA GLU A 54 25.738 12.548 -53.251 1.00 0.00 C ATOM 879 C GLU A 54 26.897 13.500 -53.529 1.00 0.00 C ATOM 880 O GLU A 54 26.968 14.115 -54.595 1.00 0.00 O ATOM 881 CB GLU A 54 24.724 13.219 -52.321 1.00 0.00 C ATOM 882 CG GLU A 54 23.845 14.244 -53.017 1.00 0.00 C ATOM 883 CD GLU A 54 23.219 15.229 -52.049 1.00 0.00 C ATOM 884 OE1 GLU A 54 23.964 15.829 -51.247 1.00 0.00 O ATOM 885 OE2 GLU A 54 21.982 15.399 -52.094 1.00 0.00 O ATOM 0 H GLU A 54 25.890 11.129 -51.714 1.00 0.00 H new ATOM 0 HA GLU A 54 25.251 12.310 -54.197 1.00 0.00 H new ATOM 0 HB2 GLU A 54 24.090 12.453 -51.875 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.258 13.705 -51.505 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.440 14.789 -53.750 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.057 13.728 -53.566 1.00 0.00 H new