USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 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+ -157:sc= -0.0464 (180deg=-0.301) 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 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= -0.0387 X(o=-0.039,f=-0.52) 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 16.168 0.353 -30.910 1.00 0.00 N ATOM 586 CA ALA A 36 16.709 1.704 -30.991 1.00 0.00 C ATOM 587 C ALA A 36 18.132 1.693 -31.541 1.00 0.00 C ATOM 588 O ALA A 36 18.468 2.468 -32.437 1.00 0.00 O ATOM 589 CB ALA A 36 16.676 2.369 -29.622 1.00 0.00 C ATOM 0 HA ALA A 36 16.086 2.278 -31.677 1.00 0.00 H new ATOM 0 HB1 ALA A 36 17.083 3.377 -29.697 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.647 2.419 -29.266 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.275 1.788 -28.921 1.00 0.00 H new ATOM 595 N LYS A 37 18.964 0.811 -30.999 1.00 0.00 N ATOM 596 CA LYS A 37 20.351 0.699 -31.436 1.00 0.00 C ATOM 597 C LYS A 37 20.429 0.424 -32.934 1.00 0.00 C ATOM 598 O LYS A 37 21.187 1.072 -33.656 1.00 0.00 O ATOM 599 CB LYS A 37 21.061 -0.416 -30.664 1.00 0.00 C ATOM 600 CG LYS A 37 21.565 0.015 -29.298 1.00 0.00 C ATOM 601 CD LYS A 37 23.076 0.173 -29.285 1.00 0.00 C ATOM 602 CE LYS A 37 23.513 1.288 -28.347 1.00 0.00 C ATOM 603 NZ LYS A 37 23.111 2.629 -28.855 1.00 0.00 N ATOM 0 H LYS A 37 18.702 0.163 -30.256 1.00 0.00 H new ATOM 0 HA LYS A 37 20.848 1.647 -31.233 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.375 -1.254 -30.541 1.00 0.00 H new ATOM 0 HB3 LYS A 37 21.903 -0.777 -31.255 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.097 0.959 -29.018 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.269 -0.722 -28.551 1.00 0.00 H new ATOM 0 HD2 LYS A 37 23.538 -0.765 -28.977 1.00 0.00 H new ATOM 0 HD3 LYS A 37 23.429 0.386 -30.294 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.075 1.126 -27.362 1.00 0.00 H new ATOM 0 HE3 LYS A 37 24.596 1.256 -28.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 23.727 3.357 -28.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 23.202 2.649 -29.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 22.123 2.819 -28.590 1.00 0.00 H new ATOM 617 N THR A 38 19.639 -0.540 -33.396 1.00 0.00 N ATOM 618 CA THR A 38 19.618 -0.900 -34.808 1.00 0.00 C ATOM 619 C THR A 38 19.186 0.281 -35.671 1.00 0.00 C ATOM 620 O THR A 38 19.785 0.553 -36.712 1.00 0.00 O ATOM 621 CB THR A 38 18.672 -2.087 -35.072 1.00 0.00 C ATOM 622 OG1 THR A 38 19.093 -3.227 -34.315 1.00 0.00 O ATOM 623 CG2 THR A 38 18.643 -2.437 -36.552 1.00 0.00 C ATOM 0 H THR A 38 19.005 -1.086 -32.812 1.00 0.00 H new ATOM 0 HA THR A 38 20.635 -1.189 -35.075 1.00 0.00 H new ATOM 0 HB THR A 38 17.667 -1.798 -34.764 1.00 0.00 H new ATOM 0 HG1 THR A 38 18.486 -3.976 -34.487 1.00 0.00 H new ATOM 0 HG21 THR A 38 17.968 -3.278 -36.714 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.294 -1.576 -37.123 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.646 -2.708 -36.882 1.00 0.00 H new ATOM 631 N ASP A 39 18.145 0.979 -35.231 1.00 0.00 N ATOM 632 CA ASP A 39 17.635 2.133 -35.962 1.00 0.00 C ATOM 633 C ASP A 39 18.715 3.198 -36.120 1.00 0.00 C ATOM 634 O ASP A 39 18.891 3.762 -37.199 1.00 0.00 O ATOM 635 CB ASP A 39 16.421 2.723 -35.242 1.00 0.00 C ATOM 636 CG ASP A 39 15.154 1.930 -35.498 1.00 0.00 C ATOM 637 OD1 ASP A 39 15.253 0.818 -36.059 1.00 0.00 O ATOM 638 OD2 ASP A 39 14.065 2.420 -35.136 1.00 0.00 O ATOM 0 H ASP A 39 17.638 0.766 -34.372 1.00 0.00 H new ATOM 0 HA ASP A 39 17.333 1.799 -36.954 1.00 0.00 H new ATOM 0 HB2 ASP A 39 16.617 2.753 -34.170 1.00 0.00 H new ATOM 0 HB3 ASP A 39 16.274 3.753 -35.568 1.00 0.00 H new ATOM 643 N ALA A 40 19.436 3.468 -35.036 1.00 0.00 N ATOM 644 CA ALA A 40 20.499 4.464 -35.055 1.00 0.00 C ATOM 645 C ALA A 40 21.619 4.054 -36.005 1.00 0.00 C ATOM 646 O ALA A 40 22.090 4.858 -36.809 1.00 0.00 O ATOM 647 CB ALA A 40 21.047 4.678 -33.651 1.00 0.00 C ATOM 0 H ALA A 40 19.303 3.010 -34.134 1.00 0.00 H new ATOM 0 HA ALA A 40 20.077 5.402 -35.416 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.841 5.425 -33.680 1.00 0.00 H new ATOM 0 HB2 ALA A 40 20.247 5.024 -32.997 1.00 0.00 H new ATOM 0 HB3 ALA A 40 21.447 3.738 -33.269 1.00 0.00 H new ATOM 653 N ALA A 41 22.042 2.798 -35.907 1.00 0.00 N ATOM 654 CA ALA A 41 23.105 2.281 -36.759 1.00 0.00 C ATOM 655 C ALA A 41 22.750 2.432 -38.234 1.00 0.00 C ATOM 656 O ALA A 41 23.568 2.877 -39.039 1.00 0.00 O ATOM 657 CB ALA A 41 23.385 0.822 -36.428 1.00 0.00 C ATOM 0 H ALA A 41 21.664 2.120 -35.246 1.00 0.00 H new ATOM 0 HA ALA A 41 24.005 2.865 -36.568 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.181 0.449 -37.072 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.692 0.738 -35.386 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.482 0.233 -36.589 1.00 0.00 H new ATOM 663 N LYS A 42 21.524 2.057 -38.583 1.00 0.00 N ATOM 664 CA LYS A 42 21.058 2.151 -39.962 1.00 0.00 C ATOM 665 C LYS A 42 20.927 3.608 -40.394 1.00 0.00 C ATOM 666 O LYS A 42 21.191 3.949 -41.546 1.00 0.00 O ATOM 667 CB LYS A 42 19.713 1.438 -40.117 1.00 0.00 C ATOM 668 CG LYS A 42 19.563 0.703 -41.437 1.00 0.00 C ATOM 669 CD LYS A 42 18.928 -0.664 -41.245 1.00 0.00 C ATOM 670 CE LYS A 42 17.460 -0.548 -40.862 1.00 0.00 C ATOM 671 NZ LYS A 42 16.827 -1.884 -40.681 1.00 0.00 N ATOM 0 H LYS A 42 20.835 1.685 -37.930 1.00 0.00 H new ATOM 0 HA LYS A 42 21.795 1.666 -40.602 1.00 0.00 H new ATOM 0 HB2 LYS A 42 19.592 0.728 -39.299 1.00 0.00 H new ATOM 0 HB3 LYS A 42 18.911 2.170 -40.025 1.00 0.00 H new ATOM 0 HG2 LYS A 42 18.952 1.296 -42.118 1.00 0.00 H new ATOM 0 HG3 LYS A 42 20.541 0.588 -41.904 1.00 0.00 H new ATOM 0 HD2 LYS A 42 19.021 -1.242 -42.165 1.00 0.00 H new ATOM 0 HD3 LYS A 42 19.465 -1.210 -40.470 1.00 0.00 H new ATOM 0 HE2 LYS A 42 17.370 0.025 -39.939 1.00 0.00 H new ATOM 0 HE3 LYS A 42 16.926 0.005 -41.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 15.827 -1.762 -40.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 16.890 -2.421 -41.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 17.320 -2.403 -39.927 1.00 0.00 H new ATOM 685 N GLU A 43 20.519 4.463 -39.461 1.00 0.00 N ATOM 686 CA GLU A 43 20.354 5.883 -39.747 1.00 0.00 C ATOM 687 C GLU A 43 21.686 6.518 -40.134 1.00 0.00 C ATOM 688 O GLU A 43 21.770 7.264 -41.110 1.00 0.00 O ATOM 689 CB GLU A 43 19.766 6.605 -38.533 1.00 0.00 C ATOM 690 CG GLU A 43 19.024 7.883 -38.886 1.00 0.00 C ATOM 691 CD GLU A 43 17.771 8.079 -38.054 1.00 0.00 C ATOM 692 OE1 GLU A 43 16.772 7.377 -38.312 1.00 0.00 O ATOM 693 OE2 GLU A 43 17.791 8.935 -37.145 1.00 0.00 O ATOM 0 H GLU A 43 20.297 4.197 -38.502 1.00 0.00 H new ATOM 0 HA GLU A 43 19.667 5.981 -40.587 1.00 0.00 H new ATOM 0 HB2 GLU A 43 19.085 5.931 -38.015 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.571 6.842 -37.837 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.688 8.736 -38.743 1.00 0.00 H new ATOM 0 HG3 GLU A 43 18.755 7.863 -39.942 1.00 0.00 H new ATOM 700 N ILE A 44 22.725 6.217 -39.362 1.00 0.00 N ATOM 701 CA ILE A 44 24.053 6.758 -39.624 1.00 0.00 C ATOM 702 C ILE A 44 24.653 6.154 -40.890 1.00 0.00 C ATOM 703 O ILE A 44 25.212 6.866 -41.724 1.00 0.00 O ATOM 704 CB ILE A 44 25.009 6.501 -38.444 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.454 7.130 -37.164 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.393 7.051 -38.754 1.00 0.00 C ATOM 707 CD1 ILE A 44 24.172 8.611 -37.291 1.00 0.00 C ATOM 0 H ILE A 44 22.673 5.602 -38.550 1.00 0.00 H new ATOM 0 HA ILE A 44 23.934 7.833 -39.758 1.00 0.00 H new ATOM 0 HB ILE A 44 25.093 5.425 -38.291 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.534 6.616 -36.886 1.00 0.00 H new ATOM 0 HG13 ILE A 44 25.165 6.972 -36.353 1.00 0.00 H new ATOM 0 HG21 ILE A 44 27.057 6.862 -37.911 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.788 6.561 -39.644 1.00 0.00 H new ATOM 0 HG23 ILE A 44 26.327 8.125 -38.930 1.00 0.00 H new ATOM 0 HD11 ILE A 44 23.781 8.989 -36.346 1.00 0.00 H new ATOM 0 HD12 ILE A 44 25.094 9.137 -37.539 1.00 0.00 H new ATOM 0 HD13 ILE A 44 23.437 8.775 -38.079 1.00 0.00 H new ATOM 719 N ASP A 45 24.530 4.839 -41.026 1.00 0.00 N ATOM 720 CA ASP A 45 25.057 4.138 -42.191 1.00 0.00 C ATOM 721 C ASP A 45 24.369 4.612 -43.467 1.00 0.00 C ATOM 722 O ASP A 45 25.019 4.835 -44.489 1.00 0.00 O ATOM 723 CB ASP A 45 24.876 2.628 -42.030 1.00 0.00 C ATOM 724 CG ASP A 45 26.015 1.987 -41.261 1.00 0.00 C ATOM 725 OD1 ASP A 45 27.165 2.453 -41.407 1.00 0.00 O ATOM 726 OD2 ASP A 45 25.757 1.020 -40.515 1.00 0.00 O ATOM 0 H ASP A 45 24.070 4.236 -40.344 1.00 0.00 H new ATOM 0 HA ASP A 45 26.121 4.362 -42.268 1.00 0.00 H new ATOM 0 HB2 ASP A 45 23.937 2.431 -41.514 1.00 0.00 H new ATOM 0 HB3 ASP A 45 24.802 2.167 -43.015 1.00 0.00 H new ATOM 731 N SER A 46 23.050 4.763 -43.401 1.00 0.00 N ATOM 732 CA SER A 46 22.273 5.206 -44.553 1.00 0.00 C ATOM 733 C SER A 46 22.608 6.650 -44.912 1.00 0.00 C ATOM 734 O SER A 46 22.832 6.976 -46.078 1.00 0.00 O ATOM 735 CB SER A 46 20.776 5.075 -44.265 1.00 0.00 C ATOM 736 OG SER A 46 20.004 5.507 -45.372 1.00 0.00 O ATOM 0 H SER A 46 22.497 4.585 -42.562 1.00 0.00 H new ATOM 0 HA SER A 46 22.531 4.570 -45.400 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.536 4.037 -44.033 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.519 5.665 -43.386 1.00 0.00 H new ATOM 0 HG SER A 46 19.051 5.412 -45.163 1.00 0.00 H new ATOM 742 N TYR A 47 22.641 7.512 -43.901 1.00 0.00 N ATOM 743 CA TYR A 47 22.947 8.923 -44.109 1.00 0.00 C ATOM 744 C TYR A 47 24.368 9.100 -44.634 1.00 0.00 C ATOM 745 O TYR A 47 24.635 9.980 -45.453 1.00 0.00 O ATOM 746 CB TYR A 47 22.771 9.702 -42.805 1.00 0.00 C ATOM 747 CG TYR A 47 21.392 10.298 -42.636 1.00 0.00 C ATOM 748 CD1 TYR A 47 20.842 11.113 -43.618 1.00 0.00 C ATOM 749 CD2 TYR A 47 20.639 10.047 -41.496 1.00 0.00 C ATOM 750 CE1 TYR A 47 19.582 11.661 -43.468 1.00 0.00 C ATOM 751 CE2 TYR A 47 19.378 10.588 -41.338 1.00 0.00 C ATOM 752 CZ TYR A 47 18.854 11.395 -42.327 1.00 0.00 C ATOM 753 OH TYR A 47 17.599 11.938 -42.173 1.00 0.00 O ATOM 0 H TYR A 47 22.460 7.258 -42.930 1.00 0.00 H new ATOM 0 HA TYR A 47 22.253 9.314 -44.853 1.00 0.00 H new ATOM 0 HB2 TYR A 47 22.976 9.038 -41.965 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.510 10.502 -42.767 1.00 0.00 H new ATOM 0 HD1 TYR A 47 21.409 11.322 -44.513 1.00 0.00 H new ATOM 0 HD2 TYR A 47 21.047 9.417 -40.719 1.00 0.00 H new ATOM 0 HE1 TYR A 47 19.170 12.294 -44.240 1.00 0.00 H new ATOM 0 HE2 TYR A 47 18.806 10.381 -40.446 1.00 0.00 H new ATOM 0 HH TYR A 47 17.222 11.652 -41.315 1.00 0.00 H new ATOM 763 N LYS A 48 25.278 8.258 -44.156 1.00 0.00 N ATOM 764 CA LYS A 48 26.673 8.318 -44.576 1.00 0.00 C ATOM 765 C LYS A 48 26.825 7.866 -46.024 1.00 0.00 C ATOM 766 O LYS A 48 27.536 8.493 -46.809 1.00 0.00 O ATOM 767 CB LYS A 48 27.539 7.447 -43.664 1.00 0.00 C ATOM 768 CG LYS A 48 28.974 7.307 -44.141 1.00 0.00 C ATOM 769 CD LYS A 48 29.169 6.041 -44.959 1.00 0.00 C ATOM 770 CE LYS A 48 30.560 5.458 -44.762 1.00 0.00 C ATOM 771 NZ LYS A 48 30.509 4.061 -44.249 1.00 0.00 N ATOM 0 H LYS A 48 25.074 7.525 -43.477 1.00 0.00 H new ATOM 0 HA LYS A 48 27.005 9.353 -44.501 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.538 7.873 -42.661 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.091 6.456 -43.590 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.245 8.175 -44.742 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.644 7.293 -43.282 1.00 0.00 H new ATOM 0 HD2 LYS A 48 28.420 5.303 -44.672 1.00 0.00 H new ATOM 0 HD3 LYS A 48 29.012 6.261 -46.015 1.00 0.00 H new ATOM 0 HE2 LYS A 48 31.099 5.477 -45.709 1.00 0.00 H new ATOM 0 HE3 LYS A 48 31.119 6.081 -44.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 31.477 3.700 -44.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 30.017 4.045 -43.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 29.998 3.461 -44.927 1.00 0.00 H new ATOM 785 N ILE A 49 26.151 6.774 -46.372 1.00 0.00 N ATOM 786 CA ILE A 49 26.210 6.240 -47.727 1.00 0.00 C ATOM 787 C ILE A 49 25.479 7.150 -48.709 1.00 0.00 C ATOM 788 O ILE A 49 25.959 7.399 -49.814 1.00 0.00 O ATOM 789 CB ILE A 49 25.602 4.827 -47.802 1.00 0.00 C ATOM 790 CG1 ILE A 49 26.357 3.873 -46.874 1.00 0.00 C ATOM 791 CG2 ILE A 49 25.630 4.314 -49.234 1.00 0.00 C ATOM 792 CD1 ILE A 49 25.520 2.709 -46.394 1.00 0.00 C ATOM 0 H ILE A 49 25.558 6.243 -45.734 1.00 0.00 H new ATOM 0 HA ILE A 49 27.264 6.188 -48.000 1.00 0.00 H new ATOM 0 HB ILE A 49 24.564 4.876 -47.474 1.00 0.00 H new ATOM 0 HG12 ILE A 49 27.233 3.489 -47.396 1.00 0.00 H new ATOM 0 HG13 ILE A 49 26.719 4.430 -46.010 1.00 0.00 H new ATOM 0 HG21 ILE A 49 25.197 3.314 -49.271 1.00 0.00 H new ATOM 0 HG22 ILE A 49 25.053 4.983 -49.872 1.00 0.00 H new ATOM 0 HG23 ILE A 49 26.661 4.276 -49.587 1.00 0.00 H new ATOM 0 HD11 ILE A 49 26.119 2.075 -45.741 1.00 0.00 H new ATOM 0 HD12 ILE A 49 24.657 3.084 -45.844 1.00 0.00 H new ATOM 0 HD13 ILE A 49 25.179 2.128 -47.251 1.00 0.00 H new ATOM 804 N GLN A 50 24.315 7.642 -48.296 1.00 0.00 N ATOM 805 CA GLN A 50 23.518 8.525 -49.139 1.00 0.00 C ATOM 806 C GLN A 50 24.242 9.845 -49.383 1.00 0.00 C ATOM 807 O GLN A 50 24.286 10.343 -50.508 1.00 0.00 O ATOM 808 CB GLN A 50 22.156 8.789 -48.493 1.00 0.00 C ATOM 809 CG GLN A 50 21.122 7.717 -48.797 1.00 0.00 C ATOM 810 CD GLN A 50 20.432 7.932 -50.129 1.00 0.00 C ATOM 811 OE1 GLN A 50 20.037 9.050 -50.464 1.00 0.00 O ATOM 812 NE2 GLN A 50 20.283 6.861 -50.899 1.00 0.00 N ATOM 0 H GLN A 50 23.904 7.444 -47.384 1.00 0.00 H new ATOM 0 HA GLN A 50 23.368 8.031 -50.099 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.283 8.864 -47.413 1.00 0.00 H new ATOM 0 HB3 GLN A 50 21.780 9.753 -48.837 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.606 6.740 -48.797 1.00 0.00 H new ATOM 0 HG3 GLN A 50 20.375 7.703 -48.003 1.00 0.00 H new ATOM 0 HE21 GLN A 50 20.625 5.954 -50.582 1.00 0.00 H new ATOM 0 HE22 GLN A 50 19.826 6.945 -51.807 1.00 0.00 H new ATOM 821 N LYS A 51 24.809 10.408 -48.321 1.00 0.00 N ATOM 822 CA LYS A 51 25.533 11.670 -48.419 1.00 0.00 C ATOM 823 C LYS A 51 26.826 11.496 -49.209 1.00 0.00 C ATOM 824 O LYS A 51 27.122 12.278 -50.113 1.00 0.00 O ATOM 825 CB LYS A 51 25.845 12.213 -47.023 1.00 0.00 C ATOM 826 CG LYS A 51 26.547 13.559 -47.036 1.00 0.00 C ATOM 827 CD LYS A 51 27.612 13.643 -45.955 1.00 0.00 C ATOM 828 CE LYS A 51 27.364 14.814 -45.017 1.00 0.00 C ATOM 829 NZ LYS A 51 27.777 16.109 -45.626 1.00 0.00 N ATOM 0 H LYS A 51 24.781 10.010 -47.382 1.00 0.00 H new ATOM 0 HA LYS A 51 24.899 12.383 -48.946 1.00 0.00 H new ATOM 0 HB2 LYS A 51 24.915 12.303 -46.461 1.00 0.00 H new ATOM 0 HB3 LYS A 51 26.469 11.493 -46.493 1.00 0.00 H new ATOM 0 HG2 LYS A 51 27.004 13.723 -48.012 1.00 0.00 H new ATOM 0 HG3 LYS A 51 25.815 14.353 -46.890 1.00 0.00 H new ATOM 0 HD2 LYS A 51 27.626 12.715 -45.384 1.00 0.00 H new ATOM 0 HD3 LYS A 51 28.594 13.748 -46.417 1.00 0.00 H new ATOM 0 HE2 LYS A 51 26.306 14.855 -44.759 1.00 0.00 H new ATOM 0 HE3 LYS A 51 27.913 14.658 -44.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 27.592 16.882 -44.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 28.792 16.080 -45.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 27.235 16.270 -46.499 1.00 0.00 H new ATOM 843 N ASP A 52 27.591 10.467 -48.863 1.00 0.00 N ATOM 844 CA ASP A 52 28.851 10.189 -49.542 1.00 0.00 C ATOM 845 C ASP A 52 28.622 9.923 -51.027 1.00 0.00 C ATOM 846 O ASP A 52 29.366 10.410 -51.878 1.00 0.00 O ATOM 847 CB ASP A 52 29.549 8.990 -48.898 1.00 0.00 C ATOM 848 CG ASP A 52 30.990 8.850 -49.345 1.00 0.00 C ATOM 849 OD1 ASP A 52 31.407 9.604 -50.248 1.00 0.00 O ATOM 850 OD2 ASP A 52 31.702 7.984 -48.793 1.00 0.00 O ATOM 0 H ASP A 52 27.361 9.811 -48.116 1.00 0.00 H new ATOM 0 HA ASP A 52 29.489 11.067 -49.443 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.517 9.094 -47.813 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.004 8.079 -49.147 1.00 0.00 H new ATOM 855 N LYS A 53 27.588 9.146 -51.330 1.00 0.00 N ATOM 856 CA LYS A 53 27.259 8.814 -52.712 1.00 0.00 C ATOM 857 C LYS A 53 26.745 10.041 -53.458 1.00 0.00 C ATOM 858 O LYS A 53 27.096 10.266 -54.616 1.00 0.00 O ATOM 859 CB LYS A 53 26.210 7.701 -52.754 1.00 0.00 C ATOM 860 CG LYS A 53 26.100 7.020 -54.108 1.00 0.00 C ATOM 861 CD LYS A 53 25.825 5.533 -53.963 1.00 0.00 C ATOM 862 CE LYS A 53 24.582 5.119 -54.735 1.00 0.00 C ATOM 863 NZ LYS A 53 24.084 3.782 -54.310 1.00 0.00 N ATOM 0 H LYS A 53 26.963 8.734 -50.637 1.00 0.00 H new ATOM 0 HA LYS A 53 28.168 8.467 -53.203 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.455 6.954 -51.999 1.00 0.00 H new ATOM 0 HB3 LYS A 53 25.239 8.118 -52.486 1.00 0.00 H new ATOM 0 HG2 LYS A 53 25.301 7.484 -54.686 1.00 0.00 H new ATOM 0 HG3 LYS A 53 27.024 7.167 -54.667 1.00 0.00 H new ATOM 0 HD2 LYS A 53 26.684 4.966 -54.323 1.00 0.00 H new ATOM 0 HD3 LYS A 53 25.699 5.286 -52.909 1.00 0.00 H new ATOM 0 HE2 LYS A 53 23.798 5.862 -54.587 1.00 0.00 H new ATOM 0 HE3 LYS A 53 24.806 5.101 -55.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 23.236 3.537 -54.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 24.822 3.068 -54.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 23.845 3.806 -53.298 1.00 0.00 H new ATOM 877 N GLU A 54 25.913 10.831 -52.787 1.00 0.00 N ATOM 878 CA GLU A 54 25.352 12.035 -53.389 1.00 0.00 C ATOM 879 C GLU A 54 26.450 13.043 -53.714 1.00 0.00 C ATOM 880 O GLU A 54 26.451 13.654 -54.784 1.00 0.00 O ATOM 881 CB GLU A 54 24.324 12.670 -52.449 1.00 0.00 C ATOM 882 CG GLU A 54 23.714 13.952 -52.991 1.00 0.00 C ATOM 883 CD GLU A 54 22.728 14.582 -52.027 1.00 0.00 C ATOM 884 OE1 GLU A 54 21.548 14.173 -52.035 1.00 0.00 O ATOM 885 OE2 GLU A 54 23.135 15.483 -51.265 1.00 0.00 O ATOM 0 H GLU A 54 25.613 10.659 -51.827 1.00 0.00 H new ATOM 0 HA GLU A 54 24.858 11.750 -54.318 1.00 0.00 H new ATOM 0 HB2 GLU A 54 23.527 11.951 -52.257 1.00 0.00 H new ATOM 0 HB3 GLU A 54 24.801 12.881 -51.492 1.00 0.00 H new ATOM 0 HG2 GLU A 54 24.509 14.665 -53.209 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.210 13.740 -53.934 1.00 0.00 H new