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= 0.0546 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=-0.00417 X(o=-0.0042,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 15.663 -2.656 -32.969 1.00 0.00 N ATOM 586 CA ALA A 36 15.999 -1.244 -33.106 1.00 0.00 C ATOM 587 C ALA A 36 17.454 -1.064 -33.525 1.00 0.00 C ATOM 588 O ALA A 36 17.792 -0.125 -34.246 1.00 0.00 O ATOM 589 CB ALA A 36 15.728 -0.507 -31.803 1.00 0.00 C ATOM 0 HA ALA A 36 15.368 -0.821 -33.887 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.984 0.546 -31.921 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.673 -0.598 -31.546 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.333 -0.941 -31.007 1.00 0.00 H new ATOM 595 N LYS A 37 18.313 -1.969 -33.068 1.00 0.00 N ATOM 596 CA LYS A 37 19.732 -1.911 -33.395 1.00 0.00 C ATOM 597 C LYS A 37 19.939 -1.797 -34.902 1.00 0.00 C ATOM 598 O LYS A 37 20.709 -0.958 -35.372 1.00 0.00 O ATOM 599 CB LYS A 37 20.450 -3.154 -32.864 1.00 0.00 C ATOM 600 CG LYS A 37 21.887 -3.277 -33.341 1.00 0.00 C ATOM 601 CD LYS A 37 22.794 -3.815 -32.247 1.00 0.00 C ATOM 602 CE LYS A 37 23.902 -2.830 -31.908 1.00 0.00 C ATOM 603 NZ LYS A 37 24.518 -3.121 -30.584 1.00 0.00 N ATOM 0 H LYS A 37 18.050 -2.752 -32.469 1.00 0.00 H new ATOM 0 HA LYS A 37 20.153 -1.025 -32.920 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.438 -3.132 -31.774 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.897 -4.042 -33.171 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.929 -3.938 -34.207 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.248 -2.301 -33.667 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.205 -4.023 -31.354 1.00 0.00 H new ATOM 0 HD3 LYS A 37 23.232 -4.760 -32.568 1.00 0.00 H new ATOM 0 HE2 LYS A 37 24.669 -2.867 -32.681 1.00 0.00 H new ATOM 0 HE3 LYS A 37 23.499 -1.817 -31.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 25.268 -2.427 -30.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 23.791 -3.061 -29.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 24.925 -4.078 -30.593 1.00 0.00 H new ATOM 617 N THR A 38 19.247 -2.645 -35.656 1.00 0.00 N ATOM 618 CA THR A 38 19.355 -2.639 -37.109 1.00 0.00 C ATOM 619 C THR A 38 18.957 -1.285 -37.685 1.00 0.00 C ATOM 620 O THR A 38 19.630 -0.753 -38.568 1.00 0.00 O ATOM 621 CB THR A 38 18.473 -3.732 -37.743 1.00 0.00 C ATOM 622 OG1 THR A 38 18.265 -4.796 -36.808 1.00 0.00 O ATOM 623 CG2 THR A 38 19.116 -4.280 -39.008 1.00 0.00 C ATOM 0 H THR A 38 18.605 -3.345 -35.284 1.00 0.00 H new ATOM 0 HA THR A 38 20.399 -2.840 -37.348 1.00 0.00 H new ATOM 0 HB THR A 38 17.513 -3.287 -38.006 1.00 0.00 H new ATOM 0 HG1 THR A 38 17.702 -5.486 -37.217 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.475 -5.050 -39.438 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.247 -3.473 -39.729 1.00 0.00 H new ATOM 0 HG23 THR A 38 20.088 -4.710 -38.765 1.00 0.00 H new ATOM 631 N ASP A 39 17.861 -0.731 -37.178 1.00 0.00 N ATOM 632 CA ASP A 39 17.375 0.564 -37.641 1.00 0.00 C ATOM 633 C ASP A 39 18.427 1.647 -37.428 1.00 0.00 C ATOM 634 O ASP A 39 18.675 2.468 -38.311 1.00 0.00 O ATOM 635 CB ASP A 39 16.084 0.938 -36.910 1.00 0.00 C ATOM 636 CG ASP A 39 15.261 1.957 -37.674 1.00 0.00 C ATOM 637 OD1 ASP A 39 15.578 2.209 -38.856 1.00 0.00 O ATOM 638 OD2 ASP A 39 14.302 2.503 -37.091 1.00 0.00 O ATOM 0 H ASP A 39 17.292 -1.158 -36.447 1.00 0.00 H new ATOM 0 HA ASP A 39 17.170 0.488 -38.709 1.00 0.00 H new ATOM 0 HB2 ASP A 39 15.487 0.040 -36.750 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.330 1.338 -35.926 1.00 0.00 H new ATOM 643 N ALA A 40 19.043 1.644 -36.250 1.00 0.00 N ATOM 644 CA ALA A 40 20.069 2.626 -35.922 1.00 0.00 C ATOM 645 C ALA A 40 21.271 2.495 -36.851 1.00 0.00 C ATOM 646 O ALA A 40 21.772 3.489 -37.377 1.00 0.00 O ATOM 647 CB ALA A 40 20.502 2.472 -34.472 1.00 0.00 C ATOM 0 H ALA A 40 18.849 0.972 -35.507 1.00 0.00 H new ATOM 0 HA ALA A 40 19.643 3.620 -36.059 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.269 3.212 -34.241 1.00 0.00 H new ATOM 0 HB2 ALA A 40 19.643 2.623 -33.818 1.00 0.00 H new ATOM 0 HB3 ALA A 40 20.905 1.471 -34.317 1.00 0.00 H new ATOM 653 N ALA A 41 21.729 1.264 -37.049 1.00 0.00 N ATOM 654 CA ALA A 41 22.872 1.004 -37.916 1.00 0.00 C ATOM 655 C ALA A 41 22.616 1.515 -39.330 1.00 0.00 C ATOM 656 O ALA A 41 23.471 2.165 -39.931 1.00 0.00 O ATOM 657 CB ALA A 41 23.188 -0.484 -37.940 1.00 0.00 C ATOM 0 H ALA A 41 21.326 0.430 -36.621 1.00 0.00 H new ATOM 0 HA ALA A 41 23.731 1.541 -37.514 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.043 -0.664 -38.591 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.423 -0.822 -36.931 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.325 -1.033 -38.315 1.00 0.00 H new ATOM 663 N LYS A 42 21.433 1.217 -39.856 1.00 0.00 N ATOM 664 CA LYS A 42 21.062 1.647 -41.199 1.00 0.00 C ATOM 665 C LYS A 42 20.906 3.163 -41.262 1.00 0.00 C ATOM 666 O LYS A 42 21.210 3.785 -42.279 1.00 0.00 O ATOM 667 CB LYS A 42 19.759 0.971 -41.632 1.00 0.00 C ATOM 668 CG LYS A 42 19.215 1.489 -42.952 1.00 0.00 C ATOM 669 CD LYS A 42 18.578 0.377 -43.768 1.00 0.00 C ATOM 670 CE LYS A 42 17.363 -0.206 -43.063 1.00 0.00 C ATOM 671 NZ LYS A 42 17.461 -1.685 -42.921 1.00 0.00 N ATOM 0 H LYS A 42 20.714 0.679 -39.372 1.00 0.00 H new ATOM 0 HA LYS A 42 21.860 1.353 -41.880 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.926 -0.103 -41.714 1.00 0.00 H new ATOM 0 HB3 LYS A 42 19.008 1.118 -40.856 1.00 0.00 H new ATOM 0 HG2 LYS A 42 18.478 2.269 -42.762 1.00 0.00 H new ATOM 0 HG3 LYS A 42 20.022 1.945 -43.525 1.00 0.00 H new ATOM 0 HD2 LYS A 42 18.283 0.763 -44.744 1.00 0.00 H new ATOM 0 HD3 LYS A 42 19.310 -0.411 -43.945 1.00 0.00 H new ATOM 0 HE2 LYS A 42 17.263 0.248 -42.077 1.00 0.00 H new ATOM 0 HE3 LYS A 42 16.462 0.046 -43.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 16.614 -2.044 -42.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 17.531 -2.120 -43.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 18.306 -1.925 -42.365 1.00 0.00 H new ATOM 685 N GLU A 43 20.433 3.750 -40.168 1.00 0.00 N ATOM 686 CA GLU A 43 20.238 5.194 -40.100 1.00 0.00 C ATOM 687 C GLU A 43 21.572 5.928 -40.201 1.00 0.00 C ATOM 688 O GLU A 43 21.702 6.899 -40.948 1.00 0.00 O ATOM 689 CB GLU A 43 19.532 5.575 -38.797 1.00 0.00 C ATOM 690 CG GLU A 43 18.827 6.920 -38.857 1.00 0.00 C ATOM 691 CD GLU A 43 17.337 6.810 -38.596 1.00 0.00 C ATOM 692 OE1 GLU A 43 16.643 6.146 -39.395 1.00 0.00 O ATOM 693 OE2 GLU A 43 16.865 7.387 -37.594 1.00 0.00 O ATOM 0 H GLU A 43 20.178 3.249 -39.317 1.00 0.00 H new ATOM 0 HA GLU A 43 19.614 5.491 -40.943 1.00 0.00 H new ATOM 0 HB2 GLU A 43 18.803 4.803 -38.549 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.264 5.594 -37.989 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.272 7.592 -38.123 1.00 0.00 H new ATOM 0 HG3 GLU A 43 18.988 7.367 -39.838 1.00 0.00 H new ATOM 700 N ILE A 44 22.558 5.458 -39.446 1.00 0.00 N ATOM 701 CA ILE A 44 23.882 6.069 -39.451 1.00 0.00 C ATOM 702 C ILE A 44 24.596 5.822 -40.776 1.00 0.00 C ATOM 703 O ILE A 44 25.190 6.734 -41.352 1.00 0.00 O ATOM 704 CB ILE A 44 24.755 5.531 -38.303 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.085 5.801 -36.954 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.139 6.162 -38.349 1.00 0.00 C ATOM 707 CD1 ILE A 44 23.763 7.261 -36.721 1.00 0.00 C ATOM 0 H ILE A 44 22.466 4.656 -38.823 1.00 0.00 H new ATOM 0 HA ILE A 44 23.735 7.140 -39.313 1.00 0.00 H new ATOM 0 HB ILE A 44 24.864 4.453 -38.424 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.165 5.220 -36.892 1.00 0.00 H new ATOM 0 HG13 ILE A 44 24.739 5.450 -36.156 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.744 5.771 -37.531 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.616 5.923 -39.300 1.00 0.00 H new ATOM 0 HG23 ILE A 44 26.049 7.244 -38.250 1.00 0.00 H new ATOM 0 HD11 ILE A 44 23.290 7.378 -35.746 1.00 0.00 H new ATOM 0 HD12 ILE A 44 24.682 7.846 -36.751 1.00 0.00 H new ATOM 0 HD13 ILE A 44 23.084 7.612 -37.498 1.00 0.00 H new ATOM 719 N ASP A 45 24.531 4.585 -41.255 1.00 0.00 N ATOM 720 CA ASP A 45 25.169 4.218 -42.514 1.00 0.00 C ATOM 721 C ASP A 45 24.542 4.973 -43.681 1.00 0.00 C ATOM 722 O ASP A 45 25.246 5.524 -44.527 1.00 0.00 O ATOM 723 CB ASP A 45 25.057 2.710 -42.747 1.00 0.00 C ATOM 724 CG ASP A 45 26.235 1.947 -42.174 1.00 0.00 C ATOM 725 OD1 ASP A 45 27.359 2.490 -42.192 1.00 0.00 O ATOM 726 OD2 ASP A 45 26.033 0.805 -41.709 1.00 0.00 O ATOM 0 H ASP A 45 24.043 3.819 -40.791 1.00 0.00 H new ATOM 0 HA ASP A 45 26.222 4.491 -42.452 1.00 0.00 H new ATOM 0 HB2 ASP A 45 24.136 2.343 -42.295 1.00 0.00 H new ATOM 0 HB3 ASP A 45 24.987 2.515 -43.817 1.00 0.00 H new ATOM 731 N SER A 46 23.214 4.994 -43.721 1.00 0.00 N ATOM 732 CA SER A 46 22.491 5.678 -44.787 1.00 0.00 C ATOM 733 C SER A 46 22.719 7.185 -44.718 1.00 0.00 C ATOM 734 O SER A 46 22.867 7.849 -45.744 1.00 0.00 O ATOM 735 CB SER A 46 20.995 5.372 -44.696 1.00 0.00 C ATOM 736 OG SER A 46 20.333 5.696 -45.906 1.00 0.00 O ATOM 0 H SER A 46 22.616 4.545 -43.027 1.00 0.00 H new ATOM 0 HA SER A 46 22.871 5.314 -45.742 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.850 4.316 -44.470 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.555 5.937 -43.874 1.00 0.00 H new ATOM 0 HG SER A 46 19.379 5.490 -45.822 1.00 0.00 H new ATOM 742 N TYR A 47 22.746 7.717 -43.501 1.00 0.00 N ATOM 743 CA TYR A 47 22.953 9.146 -43.297 1.00 0.00 C ATOM 744 C TYR A 47 24.378 9.548 -43.665 1.00 0.00 C ATOM 745 O TYR A 47 24.613 10.635 -44.193 1.00 0.00 O ATOM 746 CB TYR A 47 22.665 9.521 -41.842 1.00 0.00 C ATOM 747 CG TYR A 47 23.004 10.957 -41.509 1.00 0.00 C ATOM 748 CD1 TYR A 47 22.157 11.995 -41.879 1.00 0.00 C ATOM 749 CD2 TYR A 47 24.171 11.275 -40.826 1.00 0.00 C ATOM 750 CE1 TYR A 47 22.462 13.308 -41.577 1.00 0.00 C ATOM 751 CE2 TYR A 47 24.483 12.585 -40.518 1.00 0.00 C ATOM 752 CZ TYR A 47 23.626 13.598 -40.896 1.00 0.00 C ATOM 753 OH TYR A 47 23.935 14.904 -40.593 1.00 0.00 O ATOM 0 H TYR A 47 22.627 7.181 -42.642 1.00 0.00 H new ATOM 0 HA TYR A 47 22.264 9.684 -43.948 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.609 9.348 -41.633 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.233 8.861 -41.186 1.00 0.00 H new ATOM 0 HD1 TYR A 47 21.245 11.771 -42.412 1.00 0.00 H new ATOM 0 HD2 TYR A 47 24.846 10.485 -40.531 1.00 0.00 H new ATOM 0 HE1 TYR A 47 21.793 14.103 -41.872 1.00 0.00 H new ATOM 0 HE2 TYR A 47 25.393 12.815 -39.984 1.00 0.00 H new ATOM 0 HH TYR A 47 24.788 14.935 -40.111 1.00 0.00 H new ATOM 763 N LYS A 48 25.327 8.662 -43.382 1.00 0.00 N ATOM 764 CA LYS A 48 26.730 8.920 -43.684 1.00 0.00 C ATOM 765 C LYS A 48 26.976 8.901 -45.189 1.00 0.00 C ATOM 766 O LYS A 48 27.658 9.773 -45.727 1.00 0.00 O ATOM 767 CB LYS A 48 27.620 7.882 -42.997 1.00 0.00 C ATOM 768 CG LYS A 48 29.106 8.139 -43.179 1.00 0.00 C ATOM 769 CD LYS A 48 29.689 7.281 -44.289 1.00 0.00 C ATOM 770 CE LYS A 48 30.331 6.016 -43.738 1.00 0.00 C ATOM 771 NZ LYS A 48 30.465 4.962 -44.782 1.00 0.00 N ATOM 0 H LYS A 48 25.150 7.758 -42.944 1.00 0.00 H new ATOM 0 HA LYS A 48 26.980 9.911 -43.306 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.390 7.867 -41.932 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.380 6.894 -43.389 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.268 9.192 -43.409 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.629 7.932 -42.245 1.00 0.00 H new ATOM 0 HD2 LYS A 48 28.902 7.013 -44.995 1.00 0.00 H new ATOM 0 HD3 LYS A 48 30.432 7.856 -44.842 1.00 0.00 H new ATOM 0 HE2 LYS A 48 31.315 6.254 -43.334 1.00 0.00 H new ATOM 0 HE3 LYS A 48 29.731 5.635 -42.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 30.906 4.117 -44.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 29.524 4.716 -45.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 31.058 5.316 -45.559 1.00 0.00 H new ATOM 785 N ILE A 49 26.416 7.902 -45.862 1.00 0.00 N ATOM 786 CA ILE A 49 26.572 7.771 -47.306 1.00 0.00 C ATOM 787 C ILE A 49 25.791 8.853 -48.043 1.00 0.00 C ATOM 788 O ILE A 49 26.206 9.317 -49.105 1.00 0.00 O ATOM 789 CB ILE A 49 26.105 6.389 -47.800 1.00 0.00 C ATOM 790 CG1 ILE A 49 24.605 6.216 -47.556 1.00 0.00 C ATOM 791 CG2 ILE A 49 26.891 5.286 -47.107 1.00 0.00 C ATOM 792 CD1 ILE A 49 24.073 4.868 -47.990 1.00 0.00 C ATOM 0 H ILE A 49 25.850 7.171 -45.431 1.00 0.00 H new ATOM 0 HA ILE A 49 27.635 7.884 -47.520 1.00 0.00 H new ATOM 0 HB ILE A 49 26.289 6.321 -48.872 1.00 0.00 H new ATOM 0 HG12 ILE A 49 24.400 6.354 -46.494 1.00 0.00 H new ATOM 0 HG13 ILE A 49 24.066 6.999 -48.089 1.00 0.00 H new ATOM 0 HG21 ILE A 49 26.550 4.315 -47.466 1.00 0.00 H new ATOM 0 HG22 ILE A 49 27.952 5.402 -47.327 1.00 0.00 H new ATOM 0 HG23 ILE A 49 26.735 5.350 -46.030 1.00 0.00 H new ATOM 0 HD11 ILE A 49 23.003 4.816 -47.787 1.00 0.00 H new ATOM 0 HD12 ILE A 49 24.246 4.735 -49.058 1.00 0.00 H new ATOM 0 HD13 ILE A 49 24.585 4.080 -47.438 1.00 0.00 H new ATOM 804 N GLN A 50 24.659 9.252 -47.472 1.00 0.00 N ATOM 805 CA GLN A 50 23.821 10.281 -48.075 1.00 0.00 C ATOM 806 C GLN A 50 24.482 11.652 -47.972 1.00 0.00 C ATOM 807 O GLN A 50 24.512 12.413 -48.939 1.00 0.00 O ATOM 808 CB GLN A 50 22.449 10.311 -47.400 1.00 0.00 C ATOM 809 CG GLN A 50 21.463 11.258 -48.066 1.00 0.00 C ATOM 810 CD GLN A 50 20.919 12.301 -47.110 1.00 0.00 C ATOM 811 OE1 GLN A 50 19.824 12.152 -46.567 1.00 0.00 O ATOM 812 NE2 GLN A 50 21.683 13.367 -46.899 1.00 0.00 N ATOM 0 H GLN A 50 24.301 8.878 -46.593 1.00 0.00 H new ATOM 0 HA GLN A 50 23.694 10.038 -49.130 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.031 9.304 -47.401 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.573 10.603 -46.357 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.953 11.757 -48.902 1.00 0.00 H new ATOM 0 HG3 GLN A 50 20.635 10.682 -48.479 1.00 0.00 H new ATOM 0 HE21 GLN A 50 22.584 13.450 -47.370 1.00 0.00 H new ATOM 0 HE22 GLN A 50 21.369 14.102 -46.266 1.00 0.00 H new ATOM 821 N LYS A 51 25.010 11.961 -46.793 1.00 0.00 N ATOM 822 CA LYS A 51 25.672 13.239 -46.562 1.00 0.00 C ATOM 823 C LYS A 51 26.988 13.318 -47.330 1.00 0.00 C ATOM 824 O LYS A 51 27.325 14.356 -47.897 1.00 0.00 O ATOM 825 CB LYS A 51 25.929 13.441 -45.067 1.00 0.00 C ATOM 826 CG LYS A 51 26.330 14.861 -44.705 1.00 0.00 C ATOM 827 CD LYS A 51 25.195 15.841 -44.950 1.00 0.00 C ATOM 828 CE LYS A 51 25.609 16.946 -45.910 1.00 0.00 C ATOM 829 NZ LYS A 51 24.518 17.937 -46.119 1.00 0.00 N ATOM 0 H LYS A 51 24.992 11.343 -45.982 1.00 0.00 H new ATOM 0 HA LYS A 51 25.014 14.030 -46.922 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.029 13.174 -44.513 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.715 12.757 -44.746 1.00 0.00 H new ATOM 0 HG2 LYS A 51 26.626 14.900 -43.657 1.00 0.00 H new ATOM 0 HG3 LYS A 51 27.199 15.156 -45.293 1.00 0.00 H new ATOM 0 HD2 LYS A 51 24.335 15.309 -45.356 1.00 0.00 H new ATOM 0 HD3 LYS A 51 24.881 16.279 -44.003 1.00 0.00 H new ATOM 0 HE2 LYS A 51 26.491 17.454 -45.520 1.00 0.00 H new ATOM 0 HE3 LYS A 51 25.890 16.508 -46.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 24.840 18.673 -46.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 23.684 17.457 -46.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 24.267 18.374 -45.209 1.00 0.00 H new ATOM 843 N ASP A 52 27.726 12.213 -47.344 1.00 0.00 N ATOM 844 CA ASP A 52 29.004 12.156 -48.044 1.00 0.00 C ATOM 845 C ASP A 52 28.802 12.265 -49.552 1.00 0.00 C ATOM 846 O ASP A 52 29.527 12.988 -50.236 1.00 0.00 O ATOM 847 CB ASP A 52 29.736 10.856 -47.708 1.00 0.00 C ATOM 848 CG ASP A 52 31.123 10.799 -48.318 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.560 11.816 -48.896 1.00 0.00 O ATOM 850 OD2 ASP A 52 31.772 9.737 -48.216 1.00 0.00 O ATOM 0 H ASP A 52 27.461 11.345 -46.879 1.00 0.00 H new ATOM 0 HA ASP A 52 29.609 13.000 -47.714 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.814 10.755 -46.625 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.150 10.009 -48.065 1.00 0.00 H new ATOM 855 N LYS A 53 27.812 11.542 -50.066 1.00 0.00 N ATOM 856 CA LYS A 53 27.514 11.557 -51.493 1.00 0.00 C ATOM 857 C LYS A 53 26.904 12.893 -51.907 1.00 0.00 C ATOM 858 O LYS A 53 27.133 13.371 -53.017 1.00 0.00 O ATOM 859 CB LYS A 53 26.557 10.416 -51.847 1.00 0.00 C ATOM 860 CG LYS A 53 26.539 10.074 -53.326 1.00 0.00 C ATOM 861 CD LYS A 53 27.796 9.328 -53.742 1.00 0.00 C ATOM 862 CE LYS A 53 27.523 8.375 -54.895 1.00 0.00 C ATOM 863 NZ LYS A 53 27.753 6.956 -54.508 1.00 0.00 N ATOM 0 H LYS A 53 27.202 10.938 -49.515 1.00 0.00 H new ATOM 0 HA LYS A 53 28.449 11.420 -52.036 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.838 9.528 -51.281 1.00 0.00 H new ATOM 0 HB3 LYS A 53 25.549 10.688 -51.533 1.00 0.00 H new ATOM 0 HG2 LYS A 53 25.663 9.465 -53.549 1.00 0.00 H new ATOM 0 HG3 LYS A 53 26.448 10.989 -53.911 1.00 0.00 H new ATOM 0 HD2 LYS A 53 28.565 10.043 -54.034 1.00 0.00 H new ATOM 0 HD3 LYS A 53 28.187 8.769 -52.892 1.00 0.00 H new ATOM 0 HE2 LYS A 53 26.493 8.497 -55.231 1.00 0.00 H new ATOM 0 HE3 LYS A 53 28.166 8.630 -55.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 27.556 6.338 -55.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 28.742 6.833 -54.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 27.122 6.704 -53.721 1.00 0.00 H new ATOM 877 N GLU A 54 26.129 13.489 -51.007 1.00 0.00 N ATOM 878 CA GLU A 54 25.488 14.770 -51.280 1.00 0.00 C ATOM 879 C GLU A 54 26.520 15.892 -51.345 1.00 0.00 C ATOM 880 O GLU A 54 26.493 16.724 -52.253 1.00 0.00 O ATOM 881 CB GLU A 54 24.444 15.083 -50.206 1.00 0.00 C ATOM 882 CG GLU A 54 23.761 16.427 -50.394 1.00 0.00 C ATOM 883 CD GLU A 54 22.358 16.454 -49.820 1.00 0.00 C ATOM 884 OE1 GLU A 54 21.598 15.493 -50.063 1.00 0.00 O ATOM 885 OE2 GLU A 54 22.020 17.436 -49.126 1.00 0.00 O ATOM 0 H GLU A 54 25.930 13.106 -50.083 1.00 0.00 H new ATOM 0 HA GLU A 54 24.992 14.700 -52.248 1.00 0.00 H new ATOM 0 HB2 GLU A 54 23.688 14.298 -50.206 1.00 0.00 H new ATOM 0 HB3 GLU A 54 24.924 15.063 -49.228 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.359 17.204 -49.918 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.719 16.663 -51.457 1.00 0.00 H new