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= 0.00514 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 15.279 0.644 -31.244 1.00 0.00 N ATOM 586 CA ALA A 36 15.790 2.004 -31.363 1.00 0.00 C ATOM 587 C ALA A 36 17.257 2.005 -31.781 1.00 0.00 C ATOM 588 O ALA A 36 17.655 2.742 -32.684 1.00 0.00 O ATOM 589 CB ALA A 36 15.613 2.751 -30.049 1.00 0.00 C ATOM 0 HA ALA A 36 15.218 2.514 -32.138 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.999 3.765 -30.152 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.554 2.790 -29.792 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.159 2.234 -29.260 1.00 0.00 H new ATOM 595 N LYS A 37 18.056 1.176 -31.120 1.00 0.00 N ATOM 596 CA LYS A 37 19.479 1.080 -31.422 1.00 0.00 C ATOM 597 C LYS A 37 19.701 0.746 -32.894 1.00 0.00 C ATOM 598 O LYS A 37 20.510 1.382 -33.571 1.00 0.00 O ATOM 599 CB LYS A 37 20.139 0.016 -30.542 1.00 0.00 C ATOM 600 CG LYS A 37 20.716 0.567 -29.250 1.00 0.00 C ATOM 601 CD LYS A 37 22.231 0.666 -29.314 1.00 0.00 C ATOM 602 CE LYS A 37 22.683 2.073 -29.673 1.00 0.00 C ATOM 603 NZ LYS A 37 22.849 2.928 -28.465 1.00 0.00 N ATOM 0 H LYS A 37 17.742 0.560 -30.370 1.00 0.00 H new ATOM 0 HA LYS A 37 19.935 2.048 -31.214 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.404 -0.753 -30.303 1.00 0.00 H new ATOM 0 HB3 LYS A 37 20.935 -0.469 -31.108 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.294 1.553 -29.053 1.00 0.00 H new ATOM 0 HG3 LYS A 37 20.427 -0.075 -28.418 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.656 0.381 -28.352 1.00 0.00 H new ATOM 0 HD3 LYS A 37 22.612 -0.039 -30.053 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.627 2.024 -30.215 1.00 0.00 H new ATOM 0 HE3 LYS A 37 21.954 2.529 -30.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 23.158 3.879 -28.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.942 2.996 -27.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 23.563 2.507 -27.837 1.00 0.00 H new ATOM 617 N THR A 38 18.977 -0.255 -33.385 1.00 0.00 N ATOM 618 CA THR A 38 19.095 -0.672 -34.776 1.00 0.00 C ATOM 619 C THR A 38 18.748 0.470 -35.724 1.00 0.00 C ATOM 620 O THR A 38 19.444 0.702 -36.713 1.00 0.00 O ATOM 621 CB THR A 38 18.181 -1.874 -35.081 1.00 0.00 C ATOM 622 OG1 THR A 38 16.889 -1.667 -34.499 1.00 0.00 O ATOM 623 CG2 THR A 38 18.784 -3.163 -34.545 1.00 0.00 C ATOM 0 H THR A 38 18.303 -0.792 -32.839 1.00 0.00 H new ATOM 0 HA THR A 38 20.133 -0.966 -34.931 1.00 0.00 H new ATOM 0 HB THR A 38 18.082 -1.961 -36.163 1.00 0.00 H new ATOM 0 HG1 THR A 38 16.313 -2.435 -34.699 1.00 0.00 H new ATOM 0 HG21 THR A 38 18.120 -3.997 -34.773 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.754 -3.333 -35.012 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.910 -3.084 -33.465 1.00 0.00 H new ATOM 631 N ASP A 39 17.668 1.180 -35.417 1.00 0.00 N ATOM 632 CA ASP A 39 17.230 2.300 -36.241 1.00 0.00 C ATOM 633 C ASP A 39 18.312 3.372 -36.322 1.00 0.00 C ATOM 634 O ASP A 39 18.597 3.901 -37.396 1.00 0.00 O ATOM 635 CB ASP A 39 15.940 2.901 -35.679 1.00 0.00 C ATOM 636 CG ASP A 39 14.768 1.944 -35.772 1.00 0.00 C ATOM 637 OD1 ASP A 39 14.893 0.917 -36.472 1.00 0.00 O ATOM 638 OD2 ASP A 39 13.725 2.222 -35.143 1.00 0.00 O ATOM 0 H ASP A 39 17.080 1.000 -34.603 1.00 0.00 H new ATOM 0 HA ASP A 39 17.039 1.926 -37.247 1.00 0.00 H new ATOM 0 HB2 ASP A 39 16.096 3.180 -34.637 1.00 0.00 H new ATOM 0 HB3 ASP A 39 15.702 3.816 -36.221 1.00 0.00 H new ATOM 643 N ALA A 40 18.910 3.689 -35.178 1.00 0.00 N ATOM 644 CA ALA A 40 19.961 4.697 -35.119 1.00 0.00 C ATOM 645 C ALA A 40 21.171 4.278 -35.948 1.00 0.00 C ATOM 646 O ALA A 40 21.711 5.070 -36.719 1.00 0.00 O ATOM 647 CB ALA A 40 20.370 4.950 -33.675 1.00 0.00 C ATOM 0 H ALA A 40 18.684 3.262 -34.280 1.00 0.00 H new ATOM 0 HA ALA A 40 19.567 5.622 -35.541 1.00 0.00 H new ATOM 0 HB1 ALA A 40 21.156 5.705 -33.646 1.00 0.00 H new ATOM 0 HB2 ALA A 40 19.508 5.302 -33.109 1.00 0.00 H new ATOM 0 HB3 ALA A 40 20.740 4.024 -33.234 1.00 0.00 H new ATOM 653 N ALA A 41 21.592 3.028 -35.782 1.00 0.00 N ATOM 654 CA ALA A 41 22.737 2.504 -36.516 1.00 0.00 C ATOM 655 C ALA A 41 22.503 2.576 -38.022 1.00 0.00 C ATOM 656 O ALA A 41 23.389 2.970 -38.780 1.00 0.00 O ATOM 657 CB ALA A 41 23.025 1.072 -36.092 1.00 0.00 C ATOM 0 H ALA A 41 21.157 2.360 -35.146 1.00 0.00 H new ATOM 0 HA ALA A 41 23.603 3.122 -36.279 1.00 0.00 H new ATOM 0 HB1 ALA A 41 23.883 0.693 -36.648 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.244 1.046 -35.025 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.155 0.449 -36.299 1.00 0.00 H new ATOM 663 N LYS A 42 21.305 2.191 -38.449 1.00 0.00 N ATOM 664 CA LYS A 42 20.954 2.211 -39.864 1.00 0.00 C ATOM 665 C LYS A 42 20.876 3.643 -40.384 1.00 0.00 C ATOM 666 O LYS A 42 21.243 3.918 -41.526 1.00 0.00 O ATOM 667 CB LYS A 42 19.617 1.502 -40.089 1.00 0.00 C ATOM 668 CG LYS A 42 19.736 -0.010 -40.171 1.00 0.00 C ATOM 669 CD LYS A 42 18.682 -0.603 -41.090 1.00 0.00 C ATOM 670 CE LYS A 42 17.443 -1.028 -40.316 1.00 0.00 C ATOM 671 NZ LYS A 42 16.211 -0.373 -40.837 1.00 0.00 N ATOM 0 H LYS A 42 20.560 1.861 -37.835 1.00 0.00 H new ATOM 0 HA LYS A 42 21.734 1.685 -40.414 1.00 0.00 H new ATOM 0 HB2 LYS A 42 18.937 1.761 -39.277 1.00 0.00 H new ATOM 0 HB3 LYS A 42 19.169 1.873 -41.011 1.00 0.00 H new ATOM 0 HG2 LYS A 42 20.728 -0.279 -40.533 1.00 0.00 H new ATOM 0 HG3 LYS A 42 19.634 -0.439 -39.174 1.00 0.00 H new ATOM 0 HD2 LYS A 42 18.405 0.129 -41.848 1.00 0.00 H new ATOM 0 HD3 LYS A 42 19.098 -1.463 -41.615 1.00 0.00 H new ATOM 0 HE2 LYS A 42 17.331 -2.111 -40.375 1.00 0.00 H new ATOM 0 HE3 LYS A 42 17.569 -0.778 -39.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 15.389 -0.689 -40.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 16.306 0.660 -40.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 16.076 -0.632 -41.835 1.00 0.00 H new ATOM 685 N GLU A 43 20.397 4.550 -39.539 1.00 0.00 N ATOM 686 CA GLU A 43 20.273 5.954 -39.915 1.00 0.00 C ATOM 687 C GLU A 43 21.645 6.573 -40.165 1.00 0.00 C ATOM 688 O GLU A 43 21.849 7.273 -41.157 1.00 0.00 O ATOM 689 CB GLU A 43 19.540 6.734 -38.822 1.00 0.00 C ATOM 690 CG GLU A 43 18.064 6.951 -39.114 1.00 0.00 C ATOM 691 CD GLU A 43 17.655 8.407 -39.003 1.00 0.00 C ATOM 692 OE1 GLU A 43 18.222 9.118 -38.147 1.00 0.00 O ATOM 693 OE2 GLU A 43 16.769 8.835 -39.771 1.00 0.00 O ATOM 0 H GLU A 43 20.089 4.338 -38.590 1.00 0.00 H new ATOM 0 HA GLU A 43 19.696 6.008 -40.838 1.00 0.00 H new ATOM 0 HB2 GLU A 43 19.640 6.200 -37.877 1.00 0.00 H new ATOM 0 HB3 GLU A 43 20.022 7.703 -38.693 1.00 0.00 H new ATOM 0 HG2 GLU A 43 17.839 6.590 -40.118 1.00 0.00 H new ATOM 0 HG3 GLU A 43 17.469 6.357 -38.421 1.00 0.00 H new ATOM 700 N ILE A 44 22.580 6.312 -39.258 1.00 0.00 N ATOM 701 CA ILE A 44 23.932 6.843 -39.380 1.00 0.00 C ATOM 702 C ILE A 44 24.665 6.214 -40.560 1.00 0.00 C ATOM 703 O ILE A 44 25.318 6.907 -41.339 1.00 0.00 O ATOM 704 CB ILE A 44 24.748 6.605 -38.096 1.00 0.00 C ATOM 705 CG1 ILE A 44 24.036 7.222 -36.891 1.00 0.00 C ATOM 706 CG2 ILE A 44 26.148 7.182 -38.244 1.00 0.00 C ATOM 707 CD1 ILE A 44 24.575 6.744 -35.561 1.00 0.00 C ATOM 0 H ILE A 44 22.426 5.736 -38.430 1.00 0.00 H new ATOM 0 HA ILE A 44 23.836 7.916 -39.546 1.00 0.00 H new ATOM 0 HB ILE A 44 24.834 5.531 -37.932 1.00 0.00 H new ATOM 0 HG12 ILE A 44 24.127 8.307 -36.942 1.00 0.00 H new ATOM 0 HG13 ILE A 44 22.973 6.988 -36.948 1.00 0.00 H new ATOM 0 HG21 ILE A 44 26.713 7.006 -37.328 1.00 0.00 H new ATOM 0 HG22 ILE A 44 26.654 6.700 -39.081 1.00 0.00 H new ATOM 0 HG23 ILE A 44 26.082 8.254 -38.429 1.00 0.00 H new ATOM 0 HD11 ILE A 44 24.024 7.223 -34.752 1.00 0.00 H new ATOM 0 HD12 ILE A 44 24.459 5.663 -35.489 1.00 0.00 H new ATOM 0 HD13 ILE A 44 25.631 7.002 -35.482 1.00 0.00 H new ATOM 719 N ASP A 45 24.551 4.896 -40.686 1.00 0.00 N ATOM 720 CA ASP A 45 25.200 4.173 -41.772 1.00 0.00 C ATOM 721 C ASP A 45 24.624 4.588 -43.123 1.00 0.00 C ATOM 722 O ASP A 45 25.365 4.858 -44.068 1.00 0.00 O ATOM 723 CB ASP A 45 25.039 2.664 -41.578 1.00 0.00 C ATOM 724 CG ASP A 45 25.590 1.868 -42.744 1.00 0.00 C ATOM 725 OD1 ASP A 45 26.826 1.701 -42.818 1.00 0.00 O ATOM 726 OD2 ASP A 45 24.786 1.410 -43.582 1.00 0.00 O ATOM 0 H ASP A 45 24.015 4.307 -40.049 1.00 0.00 H new ATOM 0 HA ASP A 45 26.261 4.422 -41.757 1.00 0.00 H new ATOM 0 HB2 ASP A 45 25.548 2.362 -40.663 1.00 0.00 H new ATOM 0 HB3 ASP A 45 23.983 2.428 -41.448 1.00 0.00 H new ATOM 731 N SER A 46 23.299 4.637 -43.205 1.00 0.00 N ATOM 732 CA SER A 46 22.623 5.015 -44.441 1.00 0.00 C ATOM 733 C SER A 46 22.933 6.462 -44.809 1.00 0.00 C ATOM 734 O SER A 46 23.124 6.789 -45.981 1.00 0.00 O ATOM 735 CB SER A 46 21.111 4.825 -44.299 1.00 0.00 C ATOM 736 OG SER A 46 20.461 4.959 -45.551 1.00 0.00 O ATOM 0 H SER A 46 22.672 4.420 -42.431 1.00 0.00 H new ATOM 0 HA SER A 46 22.990 4.369 -45.239 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.903 3.840 -43.881 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.713 5.559 -43.599 1.00 0.00 H new ATOM 0 HG SER A 46 19.496 4.832 -45.434 1.00 0.00 H new ATOM 742 N TYR A 47 22.982 7.325 -43.800 1.00 0.00 N ATOM 743 CA TYR A 47 23.266 8.739 -44.017 1.00 0.00 C ATOM 744 C TYR A 47 24.713 8.942 -44.457 1.00 0.00 C ATOM 745 O TYR A 47 25.009 9.814 -45.274 1.00 0.00 O ATOM 746 CB TYR A 47 22.994 9.536 -42.740 1.00 0.00 C ATOM 747 CG TYR A 47 23.094 11.033 -42.929 1.00 0.00 C ATOM 748 CD1 TYR A 47 22.152 11.723 -43.683 1.00 0.00 C ATOM 749 CD2 TYR A 47 24.131 11.758 -42.354 1.00 0.00 C ATOM 750 CE1 TYR A 47 22.240 13.090 -43.859 1.00 0.00 C ATOM 751 CE2 TYR A 47 24.226 13.126 -42.523 1.00 0.00 C ATOM 752 CZ TYR A 47 23.279 13.787 -43.277 1.00 0.00 C ATOM 753 OH TYR A 47 23.371 15.149 -43.449 1.00 0.00 O ATOM 0 H TYR A 47 22.829 7.070 -42.824 1.00 0.00 H new ATOM 0 HA TYR A 47 22.610 9.099 -44.810 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.997 9.290 -42.373 1.00 0.00 H new ATOM 0 HB3 TYR A 47 23.702 9.227 -41.971 1.00 0.00 H new ATOM 0 HD1 TYR A 47 21.337 11.181 -44.139 1.00 0.00 H new ATOM 0 HD2 TYR A 47 24.875 11.243 -41.765 1.00 0.00 H new ATOM 0 HE1 TYR A 47 21.500 13.610 -44.449 1.00 0.00 H new ATOM 0 HE2 TYR A 47 25.037 13.675 -42.067 1.00 0.00 H new ATOM 0 HH TYR A 47 24.159 15.486 -42.973 1.00 0.00 H new ATOM 763 N LYS A 48 25.611 8.129 -43.910 1.00 0.00 N ATOM 764 CA LYS A 48 27.027 8.216 -44.246 1.00 0.00 C ATOM 765 C LYS A 48 27.276 7.753 -45.678 1.00 0.00 C ATOM 766 O LYS A 48 28.008 8.397 -46.430 1.00 0.00 O ATOM 767 CB LYS A 48 27.855 7.373 -43.275 1.00 0.00 C ATOM 768 CG LYS A 48 29.332 7.313 -43.627 1.00 0.00 C ATOM 769 CD LYS A 48 29.732 5.934 -44.121 1.00 0.00 C ATOM 770 CE LYS A 48 31.243 5.794 -44.221 1.00 0.00 C ATOM 771 NZ LYS A 48 31.638 4.596 -45.014 1.00 0.00 N ATOM 0 H LYS A 48 25.383 7.402 -43.232 1.00 0.00 H new ATOM 0 HA LYS A 48 27.331 9.259 -44.162 1.00 0.00 H new ATOM 0 HB2 LYS A 48 27.746 7.780 -42.270 1.00 0.00 H new ATOM 0 HB3 LYS A 48 27.454 6.360 -43.254 1.00 0.00 H new ATOM 0 HG2 LYS A 48 29.554 8.054 -44.395 1.00 0.00 H new ATOM 0 HG3 LYS A 48 29.926 7.573 -42.751 1.00 0.00 H new ATOM 0 HD2 LYS A 48 29.339 5.176 -43.443 1.00 0.00 H new ATOM 0 HD3 LYS A 48 29.283 5.752 -45.098 1.00 0.00 H new ATOM 0 HE2 LYS A 48 31.661 6.689 -44.682 1.00 0.00 H new ATOM 0 HE3 LYS A 48 31.668 5.723 -43.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 32.675 4.536 -45.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 31.261 3.740 -44.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 31.254 4.675 -45.977 1.00 0.00 H new ATOM 785 N ILE A 49 26.662 6.634 -46.048 1.00 0.00 N ATOM 786 CA ILE A 49 26.815 6.087 -47.390 1.00 0.00 C ATOM 787 C ILE A 49 26.097 6.950 -48.421 1.00 0.00 C ATOM 788 O ILE A 49 26.540 7.066 -49.564 1.00 0.00 O ATOM 789 CB ILE A 49 26.275 4.647 -47.477 1.00 0.00 C ATOM 790 CG1 ILE A 49 24.770 4.627 -47.201 1.00 0.00 C ATOM 791 CG2 ILE A 49 27.011 3.745 -46.497 1.00 0.00 C ATOM 792 CD1 ILE A 49 24.166 3.241 -47.246 1.00 0.00 C ATOM 0 H ILE A 49 26.054 6.089 -45.437 1.00 0.00 H new ATOM 0 HA ILE A 49 27.883 6.079 -47.607 1.00 0.00 H new ATOM 0 HB ILE A 49 26.446 4.270 -48.485 1.00 0.00 H new ATOM 0 HG12 ILE A 49 24.583 5.064 -46.220 1.00 0.00 H new ATOM 0 HG13 ILE A 49 24.266 5.258 -47.933 1.00 0.00 H new ATOM 0 HG21 ILE A 49 26.618 2.731 -46.570 1.00 0.00 H new ATOM 0 HG22 ILE A 49 28.075 3.740 -46.735 1.00 0.00 H new ATOM 0 HG23 ILE A 49 26.868 4.117 -45.482 1.00 0.00 H new ATOM 0 HD11 ILE A 49 23.097 3.303 -47.041 1.00 0.00 H new ATOM 0 HD12 ILE A 49 24.322 2.808 -48.234 1.00 0.00 H new ATOM 0 HD13 ILE A 49 24.643 2.612 -46.495 1.00 0.00 H new ATOM 804 N GLN A 50 24.988 7.556 -48.009 1.00 0.00 N ATOM 805 CA GLN A 50 24.209 8.410 -48.897 1.00 0.00 C ATOM 806 C GLN A 50 24.946 9.715 -49.181 1.00 0.00 C ATOM 807 O GLN A 50 25.020 10.163 -50.325 1.00 0.00 O ATOM 808 CB GLN A 50 22.840 8.707 -48.283 1.00 0.00 C ATOM 809 CG GLN A 50 21.948 9.562 -49.169 1.00 0.00 C ATOM 810 CD GLN A 50 20.476 9.249 -48.990 1.00 0.00 C ATOM 811 OE1 GLN A 50 19.897 8.475 -49.753 1.00 0.00 O ATOM 812 NE2 GLN A 50 19.861 9.851 -47.979 1.00 0.00 N ATOM 0 H GLN A 50 24.609 7.471 -47.066 1.00 0.00 H new ATOM 0 HA GLN A 50 24.069 7.880 -49.839 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.333 7.765 -48.073 1.00 0.00 H new ATOM 0 HB3 GLN A 50 22.981 9.213 -47.328 1.00 0.00 H new ATOM 0 HG2 GLN A 50 22.122 10.615 -48.945 1.00 0.00 H new ATOM 0 HG3 GLN A 50 22.224 9.408 -50.212 1.00 0.00 H new ATOM 0 HE21 GLN A 50 20.380 10.485 -47.371 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.870 9.679 -47.810 1.00 0.00 H new ATOM 821 N LYS A 51 25.489 10.322 -48.131 1.00 0.00 N ATOM 822 CA LYS A 51 26.221 11.576 -48.266 1.00 0.00 C ATOM 823 C LYS A 51 27.541 11.360 -49.000 1.00 0.00 C ATOM 824 O LYS A 51 27.927 12.161 -49.851 1.00 0.00 O ATOM 825 CB LYS A 51 26.486 12.186 -46.888 1.00 0.00 C ATOM 826 CG LYS A 51 27.254 13.496 -46.940 1.00 0.00 C ATOM 827 CD LYS A 51 28.732 13.288 -46.654 1.00 0.00 C ATOM 828 CE LYS A 51 29.015 13.280 -45.160 1.00 0.00 C ATOM 829 NZ LYS A 51 29.559 14.584 -44.692 1.00 0.00 N ATOM 0 H LYS A 51 25.436 9.966 -47.177 1.00 0.00 H new ATOM 0 HA LYS A 51 25.609 12.264 -48.850 1.00 0.00 H new ATOM 0 HB2 LYS A 51 25.534 12.353 -46.384 1.00 0.00 H new ATOM 0 HB3 LYS A 51 27.045 11.471 -46.285 1.00 0.00 H new ATOM 0 HG2 LYS A 51 27.133 13.951 -47.923 1.00 0.00 H new ATOM 0 HG3 LYS A 51 26.836 14.193 -46.213 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.059 12.345 -47.092 1.00 0.00 H new ATOM 0 HD3 LYS A 51 29.311 14.079 -47.131 1.00 0.00 H new ATOM 0 HE2 LYS A 51 28.097 13.054 -44.618 1.00 0.00 H new ATOM 0 HE3 LYS A 51 29.725 12.486 -44.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 29.739 14.538 -43.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.448 14.788 -45.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 28.871 15.338 -44.889 1.00 0.00 H new ATOM 843 N ASP A 52 28.226 10.272 -48.666 1.00 0.00 N ATOM 844 CA ASP A 52 29.502 9.949 -49.296 1.00 0.00 C ATOM 845 C ASP A 52 29.310 9.616 -50.772 1.00 0.00 C ATOM 846 O ASP A 52 30.077 10.064 -51.626 1.00 0.00 O ATOM 847 CB ASP A 52 30.166 8.773 -48.578 1.00 0.00 C ATOM 848 CG ASP A 52 31.618 8.598 -48.975 1.00 0.00 C ATOM 849 OD1 ASP A 52 32.049 9.249 -49.950 1.00 0.00 O ATOM 850 OD2 ASP A 52 32.324 7.808 -48.313 1.00 0.00 O ATOM 0 H ASP A 52 27.920 9.599 -47.963 1.00 0.00 H new ATOM 0 HA ASP A 52 30.148 10.823 -49.220 1.00 0.00 H new ATOM 0 HB2 ASP A 52 30.103 8.926 -47.501 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.618 7.858 -48.802 1.00 0.00 H new ATOM 855 N LYS A 53 28.282 8.827 -51.067 1.00 0.00 N ATOM 856 CA LYS A 53 27.988 8.434 -52.440 1.00 0.00 C ATOM 857 C LYS A 53 27.519 9.631 -53.261 1.00 0.00 C ATOM 858 O LYS A 53 27.885 9.777 -54.426 1.00 0.00 O ATOM 859 CB LYS A 53 26.921 7.337 -52.461 1.00 0.00 C ATOM 860 CG LYS A 53 27.452 5.964 -52.086 1.00 0.00 C ATOM 861 CD LYS A 53 26.323 4.975 -51.849 1.00 0.00 C ATOM 862 CE LYS A 53 26.618 3.629 -52.492 1.00 0.00 C ATOM 863 NZ LYS A 53 25.413 2.754 -52.525 1.00 0.00 N ATOM 0 H LYS A 53 27.638 8.447 -50.373 1.00 0.00 H new ATOM 0 HA LYS A 53 28.905 8.049 -52.885 1.00 0.00 H new ATOM 0 HB2 LYS A 53 26.120 7.608 -51.773 1.00 0.00 H new ATOM 0 HB3 LYS A 53 26.482 7.288 -53.458 1.00 0.00 H new ATOM 0 HG2 LYS A 53 28.100 5.594 -52.881 1.00 0.00 H new ATOM 0 HG3 LYS A 53 28.063 6.042 -51.187 1.00 0.00 H new ATOM 0 HD2 LYS A 53 26.173 4.843 -50.778 1.00 0.00 H new ATOM 0 HD3 LYS A 53 25.394 5.377 -52.254 1.00 0.00 H new ATOM 0 HE2 LYS A 53 26.982 3.784 -53.508 1.00 0.00 H new ATOM 0 HE3 LYS A 53 27.414 3.130 -51.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 25.655 1.846 -52.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 25.080 2.585 -51.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 24.661 3.219 -53.073 1.00 0.00 H new ATOM 877 N GLU A 54 26.708 10.484 -52.643 1.00 0.00 N ATOM 878 CA GLU A 54 26.189 11.668 -53.318 1.00 0.00 C ATOM 879 C GLU A 54 27.314 12.651 -53.631 1.00 0.00 C ATOM 880 O GLU A 54 27.367 13.225 -54.720 1.00 0.00 O ATOM 881 CB GLU A 54 25.127 12.351 -52.454 1.00 0.00 C ATOM 882 CG GLU A 54 23.722 11.819 -52.683 1.00 0.00 C ATOM 883 CD GLU A 54 22.672 12.594 -51.912 1.00 0.00 C ATOM 884 OE1 GLU A 54 22.934 13.764 -51.563 1.00 0.00 O ATOM 885 OE2 GLU A 54 21.586 12.031 -51.659 1.00 0.00 O ATOM 0 H GLU A 54 26.397 10.378 -51.678 1.00 0.00 H new ATOM 0 HA GLU A 54 25.734 11.350 -54.256 1.00 0.00 H new ATOM 0 HB2 GLU A 54 25.388 12.223 -51.403 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.139 13.422 -52.657 1.00 0.00 H new ATOM 0 HG2 GLU A 54 23.491 11.861 -53.747 1.00 0.00 H new ATOM 0 HG3 GLU A 54 23.682 10.770 -52.389 1.00 0.00 H new