USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.4) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -1.81 F(o=-8!,f=-1.8) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 36.036 -15.218 5.795 1.00 1.00 N ATOM 590 CA GLU A 39 36.701 -16.009 6.849 1.00 1.00 C ATOM 591 C GLU A 39 38.200 -15.677 6.977 1.00 1.00 C ATOM 592 O GLU A 39 39.002 -16.578 7.230 1.00 1.00 O ATOM 593 CB GLU A 39 36.555 -17.507 6.554 1.00 1.00 C ATOM 594 CG GLU A 39 37.076 -17.845 5.139 1.00 1.00 C ATOM 595 CD GLU A 39 38.548 -18.261 5.168 1.00 1.00 C ATOM 596 OE1 GLU A 39 39.396 -17.387 5.085 1.00 1.00 O ATOM 597 OE2 GLU A 39 38.802 -19.451 5.248 1.00 1.00 O ATOM 0 HA GLU A 39 36.213 -15.752 7.789 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.107 -18.083 7.296 1.00 1.00 H new ATOM 0 HB3 GLU A 39 35.508 -17.798 6.639 1.00 1.00 H new ATOM 0 HG2 GLU A 39 36.478 -18.650 4.713 1.00 1.00 H new ATOM 0 HG3 GLU A 39 36.954 -16.979 4.489 1.00 1.00 H new ATOM 604 N PRO A 40 38.609 -14.430 6.816 1.00 1.00 N ATOM 605 CA PRO A 40 40.057 -14.046 6.920 1.00 1.00 C ATOM 606 C PRO A 40 40.549 -14.060 8.362 1.00 1.00 C ATOM 607 O PRO A 40 41.746 -13.977 8.637 1.00 1.00 O ATOM 608 CB PRO A 40 40.091 -12.636 6.322 1.00 1.00 C ATOM 609 CG PRO A 40 38.743 -12.072 6.632 1.00 1.00 C ATOM 610 CD PRO A 40 37.765 -13.249 6.535 1.00 1.00 C ATOM 0 HA PRO A 40 40.716 -14.743 6.402 1.00 1.00 H new ATOM 0 HB2 PRO A 40 40.885 -12.035 6.765 1.00 1.00 H new ATOM 0 HB3 PRO A 40 40.273 -12.664 5.248 1.00 1.00 H new ATOM 0 HG2 PRO A 40 38.724 -11.629 7.628 1.00 1.00 H new ATOM 0 HG3 PRO A 40 38.477 -11.284 5.927 1.00 1.00 H new ATOM 0 HD2 PRO A 40 36.954 -13.156 7.257 1.00 1.00 H new ATOM 0 HD3 PRO A 40 37.308 -13.309 5.547 1.00 1.00 H new ATOM 618 N ILE A 41 39.597 -14.171 9.261 1.00 1.00 N ATOM 619 CA ILE A 41 39.865 -14.207 10.692 1.00 1.00 C ATOM 620 C ILE A 41 40.786 -15.364 11.027 1.00 1.00 C ATOM 621 O ILE A 41 41.411 -15.398 12.086 1.00 1.00 O ATOM 622 CB ILE A 41 38.533 -14.334 11.445 1.00 1.00 C ATOM 623 CG1 ILE A 41 37.650 -13.110 11.121 1.00 1.00 C ATOM 624 CG2 ILE A 41 38.799 -14.403 12.952 1.00 1.00 C ATOM 625 CD1 ILE A 41 36.172 -13.435 11.374 1.00 1.00 C ATOM 0 H ILE A 41 38.607 -14.240 9.024 1.00 1.00 H new ATOM 0 HA ILE A 41 40.363 -13.286 10.996 1.00 1.00 H new ATOM 0 HB ILE A 41 38.019 -15.244 11.135 1.00 1.00 H new ATOM 0 HG12 ILE A 41 37.953 -12.262 11.735 1.00 1.00 H new ATOM 0 HG13 ILE A 41 37.792 -12.817 10.081 1.00 1.00 H new ATOM 0 HG21 ILE A 41 37.852 -14.493 13.485 1.00 1.00 H new ATOM 0 HG22 ILE A 41 39.423 -15.269 13.172 1.00 1.00 H new ATOM 0 HG23 ILE A 41 39.311 -13.496 13.273 1.00 1.00 H new ATOM 0 HD11 ILE A 41 35.562 -12.562 11.141 1.00 1.00 H new ATOM 0 HD12 ILE A 41 35.869 -14.269 10.740 1.00 1.00 H new ATOM 0 HD13 ILE A 41 36.033 -13.706 12.421 1.00 1.00 H new ATOM 637 N ARG A 42 40.866 -16.302 10.103 1.00 1.00 N ATOM 638 CA ARG A 42 41.722 -17.471 10.280 1.00 1.00 C ATOM 639 C ARG A 42 43.190 -17.066 10.198 1.00 1.00 C ATOM 640 O ARG A 42 43.754 -16.966 9.109 1.00 1.00 O ATOM 641 CB ARG A 42 41.430 -18.520 9.201 1.00 1.00 C ATOM 642 CG ARG A 42 40.003 -19.041 9.366 1.00 1.00 C ATOM 643 CD ARG A 42 39.714 -20.076 8.279 1.00 1.00 C ATOM 644 NE ARG A 42 38.338 -20.549 8.380 1.00 1.00 N ATOM 645 CZ ARG A 42 37.853 -21.433 7.512 1.00 1.00 C ATOM 646 NH1 ARG A 42 38.614 -21.891 6.556 1.00 1.00 N ATOM 647 NH2 ARG A 42 36.616 -21.842 7.613 1.00 1.00 N ATOM 0 H ARG A 42 40.352 -16.282 9.222 1.00 1.00 H new ATOM 0 HA ARG A 42 41.515 -17.898 11.261 1.00 1.00 H new ATOM 0 HB2 ARG A 42 41.556 -18.083 8.211 1.00 1.00 H new ATOM 0 HB3 ARG A 42 42.140 -19.344 9.278 1.00 1.00 H new ATOM 0 HG2 ARG A 42 39.879 -19.488 10.352 1.00 1.00 H new ATOM 0 HG3 ARG A 42 39.293 -18.217 9.298 1.00 1.00 H new ATOM 0 HD2 ARG A 42 39.883 -19.637 7.296 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.402 -20.916 8.376 1.00 1.00 H new ATOM 0 HE ARG A 42 37.739 -20.197 9.127 1.00 1.00 H new ATOM 0 HH11 ARG A 42 39.579 -21.571 6.475 1.00 1.00 H new ATOM 0 HH12 ARG A 42 38.244 -22.569 5.890 1.00 1.00 H new ATOM 0 HH21 ARG A 42 36.020 -21.483 8.359 1.00 1.00 H new ATOM 0 HH22 ARG A 42 36.247 -22.520 6.946 1.00 1.00 H new ATOM 661 N LYS A 43 43.804 -16.836 11.355 1.00 1.00 N ATOM 662 CA LYS A 43 45.215 -16.442 11.400 1.00 1.00 C ATOM 663 C LYS A 43 45.852 -16.926 12.714 1.00 1.00 C ATOM 664 O LYS A 43 45.535 -16.410 13.785 1.00 1.00 O ATOM 665 CB LYS A 43 45.317 -14.901 11.289 1.00 1.00 C ATOM 666 CG LYS A 43 46.433 -14.500 10.308 1.00 1.00 C ATOM 667 CD LYS A 43 46.641 -12.982 10.341 1.00 1.00 C ATOM 668 CE LYS A 43 45.423 -12.264 9.751 1.00 1.00 C ATOM 669 NZ LYS A 43 45.792 -10.857 9.427 1.00 1.00 N ATOM 0 H LYS A 43 43.355 -16.914 12.268 1.00 1.00 H new ATOM 0 HA LYS A 43 45.750 -16.898 10.567 1.00 1.00 H new ATOM 0 HB2 LYS A 43 44.365 -14.492 10.952 1.00 1.00 H new ATOM 0 HB3 LYS A 43 45.518 -14.473 12.271 1.00 1.00 H new ATOM 0 HG2 LYS A 43 47.360 -15.008 10.572 1.00 1.00 H new ATOM 0 HG3 LYS A 43 46.172 -14.818 9.298 1.00 1.00 H new ATOM 0 HD2 LYS A 43 46.803 -12.653 11.367 1.00 1.00 H new ATOM 0 HD3 LYS A 43 47.535 -12.719 9.776 1.00 1.00 H new ATOM 0 HE2 LYS A 43 45.082 -12.779 8.853 1.00 1.00 H new ATOM 0 HE3 LYS A 43 44.596 -12.281 10.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 44.968 -10.366 9.026 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 46.098 -10.370 10.294 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 46.568 -10.852 8.735 1.00 1.00 H new ATOM 683 N GLY A 44 46.743 -17.916 12.631 1.00 1.00 N ATOM 684 CA GLY A 44 47.393 -18.442 13.838 1.00 1.00 C ATOM 685 C GLY A 44 48.189 -17.359 14.563 1.00 1.00 C ATOM 686 O GLY A 44 48.144 -17.261 15.789 1.00 1.00 O ATOM 0 H GLY A 44 47.028 -18.364 11.760 1.00 1.00 H new ATOM 0 HA2 GLY A 44 46.638 -18.851 14.510 1.00 1.00 H new ATOM 0 HA3 GLY A 44 48.057 -19.263 13.567 1.00 1.00 H new ATOM 690 N GLN A 45 48.920 -16.550 13.802 1.00 1.00 N ATOM 691 CA GLN A 45 49.724 -15.476 14.397 1.00 1.00 C ATOM 692 C GLN A 45 50.468 -15.972 15.629 1.00 1.00 C ATOM 693 O GLN A 45 50.026 -15.772 16.760 1.00 1.00 O ATOM 694 CB GLN A 45 48.823 -14.301 14.781 1.00 1.00 C ATOM 695 CG GLN A 45 48.356 -13.590 13.512 1.00 1.00 C ATOM 696 CD GLN A 45 47.427 -12.435 13.870 1.00 1.00 C ATOM 697 OE1 GLN A 45 47.488 -11.374 13.248 1.00 1.00 O ATOM 698 NE2 GLN A 45 46.565 -12.578 14.839 1.00 1.00 N ATOM 0 H GLN A 45 48.976 -16.612 12.785 1.00 1.00 H new ATOM 0 HA GLN A 45 50.455 -15.149 13.658 1.00 1.00 H new ATOM 0 HB2 GLN A 45 47.964 -14.657 15.350 1.00 1.00 H new ATOM 0 HB3 GLN A 45 49.365 -13.606 15.423 1.00 1.00 H new ATOM 0 HG2 GLN A 45 49.217 -13.216 12.958 1.00 1.00 H new ATOM 0 HG3 GLN A 45 47.839 -14.294 12.861 1.00 1.00 H new ATOM 0 HE21 GLN A 45 46.516 -13.458 15.353 1.00 1.00 H new ATOM 0 HE22 GLN A 45 45.940 -11.810 15.083 1.00 1.00 H new ATOM 707 N ARG A 46 51.603 -16.613 15.392 1.00 1.00 N ATOM 708 CA ARG A 46 52.419 -17.137 16.477 1.00 1.00 C ATOM 709 C ARG A 46 53.727 -17.700 15.935 1.00 1.00 C ATOM 710 O ARG A 46 54.657 -17.975 16.694 1.00 1.00 O ATOM 711 CB ARG A 46 51.654 -18.230 17.227 1.00 1.00 C ATOM 712 CG ARG A 46 51.240 -19.332 16.249 1.00 1.00 C ATOM 713 CD ARG A 46 50.422 -20.388 16.994 1.00 1.00 C ATOM 714 NE ARG A 46 50.027 -21.459 16.087 1.00 1.00 N ATOM 715 CZ ARG A 46 49.049 -22.301 16.404 1.00 1.00 C ATOM 716 NH1 ARG A 46 48.412 -22.167 17.535 1.00 1.00 N ATOM 717 NH2 ARG A 46 48.720 -23.259 15.581 1.00 1.00 N ATOM 0 H ARG A 46 51.979 -16.783 14.459 1.00 1.00 H new ATOM 0 HA ARG A 46 52.646 -16.323 17.165 1.00 1.00 H new ATOM 0 HB2 ARG A 46 52.278 -18.647 18.017 1.00 1.00 H new ATOM 0 HB3 ARG A 46 50.772 -17.806 17.707 1.00 1.00 H new ATOM 0 HG2 ARG A 46 50.653 -18.909 15.434 1.00 1.00 H new ATOM 0 HG3 ARG A 46 52.123 -19.788 15.802 1.00 1.00 H new ATOM 0 HD2 ARG A 46 51.008 -20.797 17.817 1.00 1.00 H new ATOM 0 HD3 ARG A 46 49.536 -19.928 17.432 1.00 1.00 H new ATOM 0 HE ARG A 46 50.509 -21.564 15.194 1.00 1.00 H new ATOM 0 HH11 ARG A 46 48.665 -21.415 18.177 1.00 1.00 H new ATOM 0 HH12 ARG A 46 47.661 -22.814 17.777 1.00 1.00 H new ATOM 0 HH21 ARG A 46 49.214 -23.362 14.694 1.00 1.00 H new ATOM 0 HH22 ARG A 46 47.969 -23.905 15.825 1.00 1.00 H new ATOM 731 N ASP A 47 53.794 -17.870 14.614 1.00 1.00 N ATOM 732 CA ASP A 47 55.001 -18.407 13.978 1.00 1.00 C ATOM 733 C ASP A 47 55.956 -17.289 13.583 1.00 1.00 C ATOM 734 O ASP A 47 57.128 -17.538 13.298 1.00 1.00 O ATOM 735 CB ASP A 47 54.641 -19.232 12.735 1.00 1.00 C ATOM 736 CG ASP A 47 53.881 -20.488 13.147 1.00 1.00 C ATOM 737 OD1 ASP A 47 53.817 -20.755 14.337 1.00 1.00 O ATOM 738 OD2 ASP A 47 53.375 -21.167 12.268 1.00 1.00 O ATOM 0 H ASP A 47 53.037 -17.647 13.968 1.00 1.00 H new ATOM 0 HA ASP A 47 55.494 -19.052 14.706 1.00 1.00 H new ATOM 0 HB2 ASP A 47 54.033 -18.635 12.055 1.00 1.00 H new ATOM 0 HB3 ASP A 47 55.547 -19.506 12.195 1.00 1.00 H new ATOM 743 N LEU A 48 55.462 -16.058 13.575 1.00 1.00 N ATOM 744 CA LEU A 48 56.303 -14.923 13.221 1.00 1.00 C ATOM 745 C LEU A 48 57.366 -14.701 14.303 1.00 1.00 C ATOM 746 O LEU A 48 58.464 -14.226 14.014 1.00 1.00 O ATOM 747 CB LEU A 48 55.447 -13.656 13.023 1.00 1.00 C ATOM 748 CG LEU A 48 54.844 -13.634 11.599 1.00 1.00 C ATOM 749 CD1 LEU A 48 55.934 -13.350 10.545 1.00 1.00 C ATOM 750 CD2 LEU A 48 54.177 -14.986 11.296 1.00 1.00 C ATOM 0 H LEU A 48 54.497 -15.822 13.806 1.00 1.00 H new ATOM 0 HA LEU A 48 56.807 -15.138 12.279 1.00 1.00 H new ATOM 0 HB2 LEU A 48 54.648 -13.629 13.764 1.00 1.00 H new ATOM 0 HB3 LEU A 48 56.058 -12.767 13.180 1.00 1.00 H new ATOM 0 HG LEU A 48 54.101 -12.838 11.554 1.00 1.00 H new ATOM 0 HD11 LEU A 48 55.486 -13.340 9.552 1.00 1.00 H new ATOM 0 HD12 LEU A 48 56.392 -12.382 10.747 1.00 1.00 H new ATOM 0 HD13 LEU A 48 56.696 -14.128 10.591 1.00 1.00 H new ATOM 0 HD21 LEU A 48 53.754 -14.966 10.292 1.00 1.00 H new ATOM 0 HD22 LEU A 48 54.920 -15.781 11.361 1.00 1.00 H new ATOM 0 HD23 LEU A 48 53.384 -15.171 12.021 1.00 1.00 H new ATOM 762 N TYR A 49 57.024 -15.035 15.550 1.00 1.00 N ATOM 763 CA TYR A 49 57.957 -14.850 16.668 1.00 1.00 C ATOM 764 C TYR A 49 59.193 -15.743 16.555 1.00 1.00 C ATOM 765 O TYR A 49 60.279 -15.345 16.975 1.00 1.00 O ATOM 766 CB TYR A 49 57.269 -15.094 18.019 1.00 1.00 C ATOM 767 CG TYR A 49 56.286 -13.978 18.288 1.00 1.00 C ATOM 768 CD1 TYR A 49 56.758 -12.708 18.636 1.00 1.00 C ATOM 769 CD2 TYR A 49 54.908 -14.209 18.184 1.00 1.00 C ATOM 770 CE1 TYR A 49 55.859 -11.668 18.883 1.00 1.00 C ATOM 771 CE2 TYR A 49 54.006 -13.166 18.432 1.00 1.00 C ATOM 772 CZ TYR A 49 54.482 -11.895 18.780 1.00 1.00 C ATOM 773 OH TYR A 49 53.592 -10.869 19.026 1.00 1.00 O ATOM 0 H TYR A 49 56.120 -15.430 15.811 1.00 1.00 H new ATOM 0 HA TYR A 49 58.286 -13.812 16.615 1.00 1.00 H new ATOM 0 HB2 TYR A 49 56.753 -16.054 18.009 1.00 1.00 H new ATOM 0 HB3 TYR A 49 58.012 -15.140 18.815 1.00 1.00 H new ATOM 0 HD1 TYR A 49 57.821 -12.531 18.714 1.00 1.00 H new ATOM 0 HD2 TYR A 49 54.542 -15.188 17.913 1.00 1.00 H new ATOM 0 HE1 TYR A 49 56.226 -10.689 19.153 1.00 1.00 H new ATOM 0 HE2 TYR A 49 52.943 -13.342 18.355 1.00 1.00 H new ATOM 0 HH TYR A 49 52.676 -11.196 18.909 1.00 1.00 H new ATOM 783 N SER A 50 59.032 -16.946 16.001 1.00 1.00 N ATOM 784 CA SER A 50 60.162 -17.877 15.844 1.00 1.00 C ATOM 785 C SER A 50 60.484 -18.063 14.368 1.00 1.00 C ATOM 786 O SER A 50 61.567 -18.526 14.008 1.00 1.00 O ATOM 787 CB SER A 50 59.815 -19.231 16.464 1.00 1.00 C ATOM 788 OG SER A 50 58.751 -19.825 15.729 1.00 1.00 O ATOM 0 H SER A 50 58.140 -17.301 15.655 1.00 1.00 H new ATOM 0 HA SER A 50 61.031 -17.460 16.352 1.00 1.00 H new ATOM 0 HB2 SER A 50 60.688 -19.883 16.454 1.00 1.00 H new ATOM 0 HB3 SER A 50 59.525 -19.103 17.507 1.00 1.00 H new ATOM 0 HG SER A 50 58.527 -20.694 16.122 1.00 1.00 H new ATOM 794 N GLY A 51 59.532 -17.696 13.524 1.00 1.00 N ATOM 795 CA GLY A 51 59.707 -17.818 12.072 1.00 1.00 C ATOM 796 C GLY A 51 60.439 -16.606 11.495 1.00 1.00 C ATOM 797 O GLY A 51 60.658 -16.526 10.286 1.00 1.00 O ATOM 0 H GLY A 51 58.632 -17.312 13.811 1.00 1.00 H new ATOM 0 HA2 GLY A 51 60.268 -18.725 11.846 1.00 1.00 H new ATOM 0 HA3 GLY A 51 58.733 -17.918 11.594 1.00 1.00 H new ATOM 801 N LEU A 52 60.815 -15.665 12.359 1.00 1.00 N ATOM 802 CA LEU A 52 61.519 -14.466 11.907 1.00 1.00 C ATOM 803 C LEU A 52 62.869 -14.835 11.302 1.00 1.00 C ATOM 804 O LEU A 52 63.342 -14.185 10.368 1.00 1.00 O ATOM 805 CB LEU A 52 61.705 -13.465 13.062 1.00 1.00 C ATOM 806 CG LEU A 52 62.684 -14.002 14.120 1.00 1.00 C ATOM 807 CD1 LEU A 52 62.864 -12.940 15.211 1.00 1.00 C ATOM 808 CD2 LEU A 52 62.126 -15.287 14.750 1.00 1.00 C ATOM 0 H LEU A 52 60.647 -15.708 13.364 1.00 1.00 H new ATOM 0 HA LEU A 52 60.911 -13.988 11.139 1.00 1.00 H new ATOM 0 HB2 LEU A 52 62.076 -12.518 12.669 1.00 1.00 H new ATOM 0 HB3 LEU A 52 60.741 -13.261 13.527 1.00 1.00 H new ATOM 0 HG LEU A 52 63.641 -14.225 13.649 1.00 1.00 H new ATOM 0 HD11 LEU A 52 63.556 -13.309 15.968 1.00 1.00 H new ATOM 0 HD12 LEU A 52 63.263 -12.027 14.768 1.00 1.00 H new ATOM 0 HD13 LEU A 52 61.900 -12.727 15.674 1.00 1.00 H new ATOM 0 HD21 LEU A 52 62.826 -15.659 15.498 1.00 1.00 H new ATOM 0 HD22 LEU A 52 61.168 -15.073 15.224 1.00 1.00 H new ATOM 0 HD23 LEU A 52 61.987 -16.041 13.976 1.00 1.00 H new ATOM 820 N ASN A 53 63.478 -15.886 11.836 1.00 1.00 N ATOM 821 CA ASN A 53 64.777 -16.353 11.343 1.00 1.00 C ATOM 822 C ASN A 53 64.583 -17.433 10.284 1.00 1.00 C ATOM 823 O ASN A 53 65.153 -18.519 10.383 1.00 1.00 O ATOM 824 CB ASN A 53 65.614 -16.915 12.495 1.00 1.00 C ATOM 825 CG ASN A 53 64.905 -18.111 13.115 1.00 1.00 C ATOM 826 OD1 ASN A 53 63.660 -18.347 12.808 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 65.501 -18.851 13.897 1.00 1.00 N flip ATOM 0 H ASN A 53 63.098 -16.433 12.609 1.00 1.00 H new ATOM 0 HA ASN A 53 65.300 -15.505 10.901 1.00 1.00 H new ATOM 0 HB2 ASN A 53 66.597 -17.213 12.130 1.00 1.00 H new ATOM 0 HB3 ASN A 53 65.774 -16.145 13.249 1.00 1.00 H new ATOM 0 HD21 ASN A 53 66.475 -18.663 14.135 1.00 1.00 H new ATOM 0 HD22 ASN A 53 65.021 -19.652 14.307 1.00 1.00 H new ATOM 834 N GLN A 54 63.779 -17.127 9.269 1.00 1.00 N ATOM 835 CA GLN A 54 63.526 -18.088 8.196 1.00 1.00 C ATOM 836 C GLN A 54 64.775 -18.269 7.340 1.00 1.00 C ATOM 837 O GLN A 54 64.712 -18.878 6.272 1.00 1.00 O ATOM 838 CB GLN A 54 62.369 -17.615 7.302 1.00 1.00 C ATOM 839 CG GLN A 54 62.514 -16.112 6.998 1.00 1.00 C ATOM 840 CD GLN A 54 61.838 -15.773 5.670 1.00 1.00 C ATOM 841 OE1 GLN A 54 60.636 -15.979 5.512 1.00 1.00 O ATOM 842 NE2 GLN A 54 62.550 -15.267 4.698 1.00 1.00 N ATOM 0 H GLN A 54 63.297 -16.234 9.166 1.00 1.00 H new ATOM 0 HA GLN A 54 63.257 -19.039 8.656 1.00 1.00 H new ATOM 0 HB2 GLN A 54 62.363 -18.183 6.372 1.00 1.00 H new ATOM 0 HB3 GLN A 54 61.416 -17.803 7.797 1.00 1.00 H new ATOM 0 HG2 GLN A 54 62.067 -15.527 7.801 1.00 1.00 H new ATOM 0 HG3 GLN A 54 63.569 -15.842 6.956 1.00 1.00 H new ATOM 0 HE21 GLN A 54 63.547 -15.097 4.831 1.00 1.00 H new ATOM 0 HE22 GLN A 54 62.109 -15.042 3.806 1.00 1.00 H new ATOM 851 N ARG A 55 65.894 -17.724 7.818 1.00 1.00 N ATOM 852 CA ARG A 55 67.182 -17.805 7.108 1.00 1.00 C ATOM 853 C ARG A 55 67.349 -16.604 6.187 1.00 1.00 C ATOM 854 O ARG A 55 66.475 -16.306 5.372 1.00 1.00 O ATOM 855 CB ARG A 55 67.280 -19.094 6.274 1.00 1.00 C ATOM 856 CG ARG A 55 68.748 -19.488 6.071 1.00 1.00 C ATOM 857 CD ARG A 55 68.834 -20.574 4.996 1.00 1.00 C ATOM 858 NE ARG A 55 67.973 -21.701 5.343 1.00 1.00 N ATOM 859 CZ ARG A 55 67.552 -22.555 4.414 1.00 1.00 C ATOM 860 NH1 ARG A 55 67.917 -22.398 3.171 1.00 1.00 N ATOM 861 NH2 ARG A 55 66.774 -23.549 4.744 1.00 1.00 N ATOM 0 H ARG A 55 65.939 -17.216 8.701 1.00 1.00 H new ATOM 0 HA ARG A 55 67.973 -17.812 7.858 1.00 1.00 H new ATOM 0 HB2 ARG A 55 66.746 -19.901 6.776 1.00 1.00 H new ATOM 0 HB3 ARG A 55 66.799 -18.947 5.307 1.00 1.00 H new ATOM 0 HG2 ARG A 55 69.333 -18.618 5.773 1.00 1.00 H new ATOM 0 HG3 ARG A 55 69.172 -19.852 7.007 1.00 1.00 H new ATOM 0 HD2 ARG A 55 68.536 -20.164 4.031 1.00 1.00 H new ATOM 0 HD3 ARG A 55 69.865 -20.913 4.894 1.00 1.00 H new ATOM 0 HE ARG A 55 67.690 -21.836 6.314 1.00 1.00 H new ATOM 0 HH11 ARG A 55 68.525 -21.621 2.912 1.00 1.00 H new ATOM 0 HH12 ARG A 55 67.595 -23.053 2.458 1.00 1.00 H new ATOM 0 HH21 ARG A 55 66.488 -23.672 5.715 1.00 1.00 H new ATOM 0 HH22 ARG A 55 66.452 -24.203 4.031 1.00 1.00 H new ATOM 875 N ALA A 56 68.475 -15.927 6.315 1.00 1.00 N ATOM 876 CA ALA A 56 68.746 -14.761 5.474 1.00 1.00 C ATOM 877 C ALA A 56 67.601 -13.763 5.573 1.00 1.00 C ATOM 878 O ALA A 56 66.887 -13.514 4.601 1.00 1.00 O ATOM 879 CB ALA A 56 68.912 -15.197 4.019 1.00 1.00 C ATOM 0 H ALA A 56 69.212 -16.155 6.982 1.00 1.00 H new ATOM 0 HA ALA A 56 69.665 -14.288 5.820 1.00 1.00 H new ATOM 0 HB1 ALA A 56 69.114 -14.324 3.398 1.00 1.00 H new ATOM 0 HB2 ALA A 56 69.744 -15.897 3.942 1.00 1.00 H new ATOM 0 HB3 ALA A 56 67.997 -15.681 3.678 1.00 1.00 H new ATOM 885 N VAL A 57 67.437 -13.199 6.757 1.00 1.00 N ATOM 886 CA VAL A 57 66.376 -12.222 6.994 1.00 1.00 C ATOM 887 C VAL A 57 66.748 -10.872 6.388 1.00 1.00 C ATOM 888 O VAL A 57 65.858 -10.053 6.224 1.00 1.00 O ATOM 889 CB VAL A 57 66.130 -12.062 8.499 1.00 1.00 C ATOM 890 CG1 VAL A 57 67.442 -11.694 9.194 1.00 1.00 C ATOM 891 CG2 VAL A 57 65.103 -10.951 8.736 1.00 1.00 C ATOM 892 OXT VAL A 57 67.916 -10.676 6.097 1.00 1.00 O ATOM 0 H VAL A 57 68.020 -13.397 7.570 1.00 1.00 H new ATOM 0 HA VAL A 57 65.464 -12.583 6.518 1.00 1.00 H new ATOM 0 HB VAL A 57 65.752 -13.000 8.905 1.00 1.00 H new ATOM 0 HG11 VAL A 57 67.268 -11.580 10.264 1.00 1.00 H new ATOM 0 HG12 VAL A 57 68.175 -12.483 9.028 1.00 1.00 H new ATOM 0 HG13 VAL A 57 67.819 -10.756 8.786 1.00 1.00 H new ATOM 0 HG21 VAL A 57 64.929 -10.838 9.806 1.00 1.00 H new ATOM 0 HG22 VAL A 57 65.481 -10.013 8.329 1.00 1.00 H new ATOM 0 HG23 VAL A 57 64.167 -11.210 8.242 1.00 1.00 H new