USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 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= -0.174 X(o=-0.17,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -0.075 USER MOD Single : A 53 ASN : amide:sc= -3.17! C(o=-3.2!,f=-11!) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 41.966 -13.265 9.529 1.00 1.00 N ATOM 590 CA GLU A 39 43.350 -13.748 9.590 1.00 1.00 C ATOM 591 C GLU A 39 44.108 -13.170 10.813 1.00 1.00 C ATOM 592 O GLU A 39 44.662 -13.936 11.602 1.00 1.00 O ATOM 593 CB GLU A 39 44.121 -13.429 8.271 1.00 1.00 C ATOM 594 CG GLU A 39 43.207 -12.735 7.258 1.00 1.00 C ATOM 595 CD GLU A 39 43.984 -12.412 5.984 1.00 1.00 C ATOM 596 OE1 GLU A 39 45.064 -11.855 6.094 1.00 1.00 O ATOM 597 OE2 GLU A 39 43.485 -12.726 4.915 1.00 1.00 O ATOM 0 HA GLU A 39 43.303 -14.831 9.707 1.00 1.00 H new ATOM 0 HB2 GLU A 39 44.977 -12.791 8.491 1.00 1.00 H new ATOM 0 HB3 GLU A 39 44.512 -14.351 7.842 1.00 1.00 H new ATOM 0 HG2 GLU A 39 42.358 -13.377 7.023 1.00 1.00 H new ATOM 0 HG3 GLU A 39 42.803 -11.819 7.689 1.00 1.00 H new ATOM 604 N PRO A 40 44.164 -11.858 10.993 1.00 1.00 N ATOM 605 CA PRO A 40 44.895 -11.239 12.157 1.00 1.00 C ATOM 606 C PRO A 40 44.268 -11.578 13.515 1.00 1.00 C ATOM 607 O PRO A 40 44.454 -10.852 14.495 1.00 1.00 O ATOM 608 CB PRO A 40 44.823 -9.726 11.879 1.00 1.00 C ATOM 609 CG PRO A 40 43.640 -9.555 10.982 1.00 1.00 C ATOM 610 CD PRO A 40 43.573 -10.820 10.124 1.00 1.00 C ATOM 0 HA PRO A 40 45.914 -11.619 12.230 1.00 1.00 H new ATOM 0 HB2 PRO A 40 44.703 -9.160 12.803 1.00 1.00 H new ATOM 0 HB3 PRO A 40 45.735 -9.368 11.402 1.00 1.00 H new ATOM 0 HG2 PRO A 40 42.726 -9.428 11.562 1.00 1.00 H new ATOM 0 HG3 PRO A 40 43.748 -8.667 10.359 1.00 1.00 H new ATOM 0 HD2 PRO A 40 42.547 -11.064 9.848 1.00 1.00 H new ATOM 0 HD3 PRO A 40 44.134 -10.706 9.196 1.00 1.00 H new ATOM 618 N ILE A 41 43.535 -12.680 13.566 1.00 1.00 N ATOM 619 CA ILE A 41 42.886 -13.122 14.807 1.00 1.00 C ATOM 620 C ILE A 41 43.097 -14.628 15.006 1.00 1.00 C ATOM 621 O ILE A 41 42.205 -15.337 15.463 1.00 1.00 O ATOM 622 CB ILE A 41 41.372 -12.803 14.760 1.00 1.00 C ATOM 623 CG1 ILE A 41 41.123 -11.359 14.253 1.00 1.00 C ATOM 624 CG2 ILE A 41 40.742 -12.969 16.157 1.00 1.00 C ATOM 625 CD1 ILE A 41 41.503 -10.321 15.325 1.00 1.00 C ATOM 0 H ILE A 41 43.370 -13.290 12.765 1.00 1.00 H new ATOM 0 HA ILE A 41 43.334 -12.588 15.645 1.00 1.00 H new ATOM 0 HB ILE A 41 40.908 -13.505 14.067 1.00 1.00 H new ATOM 0 HG12 ILE A 41 41.706 -11.182 13.349 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.073 -11.241 13.984 1.00 1.00 H new ATOM 0 HG21 ILE A 41 39.677 -12.741 16.105 1.00 1.00 H new ATOM 0 HG22 ILE A 41 40.877 -13.996 16.497 1.00 1.00 H new ATOM 0 HG23 ILE A 41 41.226 -12.288 16.857 1.00 1.00 H new ATOM 0 HD11 ILE A 41 41.318 -9.318 14.942 1.00 1.00 H new ATOM 0 HD12 ILE A 41 40.901 -10.485 16.219 1.00 1.00 H new ATOM 0 HD13 ILE A 41 42.559 -10.425 15.574 1.00 1.00 H new ATOM 637 N ARG A 42 44.293 -15.110 14.669 1.00 1.00 N ATOM 638 CA ARG A 42 44.610 -16.530 14.828 1.00 1.00 C ATOM 639 C ARG A 42 46.121 -16.752 14.722 1.00 1.00 C ATOM 640 O ARG A 42 46.596 -17.436 13.816 1.00 1.00 O ATOM 641 CB ARG A 42 43.871 -17.387 13.775 1.00 1.00 C ATOM 642 CG ARG A 42 43.729 -16.636 12.437 1.00 1.00 C ATOM 643 CD ARG A 42 45.086 -16.554 11.730 1.00 1.00 C ATOM 644 NE ARG A 42 45.681 -17.883 11.611 1.00 1.00 N ATOM 645 CZ ARG A 42 46.889 -18.053 11.079 1.00 1.00 C ATOM 646 NH1 ARG A 42 47.560 -17.022 10.646 1.00 1.00 N ATOM 647 NH2 ARG A 42 47.401 -19.251 10.983 1.00 1.00 N ATOM 0 H ARG A 42 45.052 -14.545 14.288 1.00 1.00 H new ATOM 0 HA ARG A 42 44.274 -16.842 15.817 1.00 1.00 H new ATOM 0 HB2 ARG A 42 44.415 -18.318 13.615 1.00 1.00 H new ATOM 0 HB3 ARG A 42 42.883 -17.655 14.150 1.00 1.00 H new ATOM 0 HG2 ARG A 42 43.009 -17.148 11.799 1.00 1.00 H new ATOM 0 HG3 ARG A 42 43.342 -15.633 12.614 1.00 1.00 H new ATOM 0 HD2 ARG A 42 44.961 -16.115 10.740 1.00 1.00 H new ATOM 0 HD3 ARG A 42 45.754 -15.898 12.288 1.00 1.00 H new ATOM 0 HE ARG A 42 45.161 -18.696 11.942 1.00 1.00 H new ATOM 0 HH11 ARG A 42 47.159 -16.087 10.715 1.00 1.00 H new ATOM 0 HH12 ARG A 42 48.486 -17.151 10.238 1.00 1.00 H new ATOM 0 HH21 ARG A 42 46.875 -20.059 11.316 1.00 1.00 H new ATOM 0 HH22 ARG A 42 48.327 -19.379 10.575 1.00 1.00 H new ATOM 661 N LYS A 43 46.869 -16.175 15.660 1.00 1.00 N ATOM 662 CA LYS A 43 48.321 -16.313 15.669 1.00 1.00 C ATOM 663 C LYS A 43 48.879 -16.038 17.071 1.00 1.00 C ATOM 664 O LYS A 43 48.544 -15.024 17.683 1.00 1.00 O ATOM 665 CB LYS A 43 48.935 -15.322 14.672 1.00 1.00 C ATOM 666 CG LYS A 43 50.379 -15.727 14.348 1.00 1.00 C ATOM 667 CD LYS A 43 50.920 -14.858 13.205 1.00 1.00 C ATOM 668 CE LYS A 43 51.211 -13.440 13.708 1.00 1.00 C ATOM 669 NZ LYS A 43 52.016 -12.715 12.686 1.00 1.00 N ATOM 0 H LYS A 43 46.494 -15.609 16.421 1.00 1.00 H new ATOM 0 HA LYS A 43 48.578 -17.333 15.383 1.00 1.00 H new ATOM 0 HB2 LYS A 43 48.342 -15.299 13.758 1.00 1.00 H new ATOM 0 HB3 LYS A 43 48.916 -14.315 15.090 1.00 1.00 H new ATOM 0 HG2 LYS A 43 51.006 -15.612 15.232 1.00 1.00 H new ATOM 0 HG3 LYS A 43 50.416 -16.779 14.066 1.00 1.00 H new ATOM 0 HD2 LYS A 43 51.830 -15.302 12.801 1.00 1.00 H new ATOM 0 HD3 LYS A 43 50.195 -14.821 12.392 1.00 1.00 H new ATOM 0 HE2 LYS A 43 50.278 -12.909 13.897 1.00 1.00 H new ATOM 0 HE3 LYS A 43 51.752 -13.480 14.653 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 52.217 -11.751 13.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 52.911 -13.220 12.527 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 51.483 -12.667 11.794 1.00 1.00 H new ATOM 683 N GLY A 44 49.729 -16.934 17.575 1.00 1.00 N ATOM 684 CA GLY A 44 50.315 -16.751 18.911 1.00 1.00 C ATOM 685 C GLY A 44 51.196 -15.498 18.976 1.00 1.00 C ATOM 686 O GLY A 44 51.129 -14.735 19.941 1.00 1.00 O ATOM 0 H GLY A 44 50.026 -17.781 17.091 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.518 -16.675 19.651 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.909 -17.627 19.171 1.00 1.00 H new ATOM 690 N GLN A 45 52.014 -15.285 17.948 1.00 1.00 N ATOM 691 CA GLN A 45 52.893 -14.112 17.916 1.00 1.00 C ATOM 692 C GLN A 45 53.695 -13.997 19.206 1.00 1.00 C ATOM 693 O GLN A 45 53.404 -13.162 20.061 1.00 1.00 O ATOM 694 CB GLN A 45 52.048 -12.857 17.737 1.00 1.00 C ATOM 695 CG GLN A 45 52.952 -11.643 17.514 1.00 1.00 C ATOM 696 CD GLN A 45 52.099 -10.387 17.364 1.00 1.00 C ATOM 697 OE1 GLN A 45 52.273 -9.628 16.411 1.00 1.00 O ATOM 698 NE2 GLN A 45 51.179 -10.125 18.252 1.00 1.00 N ATOM 0 H GLN A 45 52.089 -15.897 17.136 1.00 1.00 H new ATOM 0 HA GLN A 45 53.588 -14.222 17.084 1.00 1.00 H new ATOM 0 HB2 GLN A 45 51.375 -12.980 16.888 1.00 1.00 H new ATOM 0 HB3 GLN A 45 51.425 -12.700 18.618 1.00 1.00 H new ATOM 0 HG2 GLN A 45 53.639 -11.530 18.353 1.00 1.00 H new ATOM 0 HG3 GLN A 45 53.561 -11.790 16.622 1.00 1.00 H new ATOM 0 HE21 GLN A 45 51.037 -10.756 19.041 1.00 1.00 H new ATOM 0 HE22 GLN A 45 50.602 -9.289 18.157 1.00 1.00 H new ATOM 707 N ARG A 46 54.712 -14.835 19.330 1.00 1.00 N ATOM 708 CA ARG A 46 55.568 -14.824 20.511 1.00 1.00 C ATOM 709 C ARG A 46 56.877 -15.554 20.230 1.00 1.00 C ATOM 710 O ARG A 46 57.918 -15.232 20.804 1.00 1.00 O ATOM 711 CB ARG A 46 54.847 -15.487 21.687 1.00 1.00 C ATOM 712 CG ARG A 46 54.201 -16.789 21.217 1.00 1.00 C ATOM 713 CD ARG A 46 53.547 -17.492 22.406 1.00 1.00 C ATOM 714 NE ARG A 46 52.918 -18.731 21.969 1.00 1.00 N ATOM 715 CZ ARG A 46 53.642 -19.822 21.747 1.00 1.00 C ATOM 716 NH1 ARG A 46 54.938 -19.781 21.888 1.00 1.00 N ATOM 717 NH2 ARG A 46 53.059 -20.929 21.378 1.00 1.00 N ATOM 0 H ARG A 46 54.967 -15.531 18.630 1.00 1.00 H new ATOM 0 HA ARG A 46 55.793 -13.788 20.765 1.00 1.00 H new ATOM 0 HB2 ARG A 46 55.552 -15.688 22.493 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.088 -14.815 22.088 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.456 -16.581 20.449 1.00 1.00 H new ATOM 0 HG3 ARG A 46 54.952 -17.438 20.765 1.00 1.00 H new ATOM 0 HD2 ARG A 46 54.295 -17.704 23.170 1.00 1.00 H new ATOM 0 HD3 ARG A 46 52.803 -16.838 22.861 1.00 1.00 H new ATOM 0 HE ARG A 46 51.908 -18.761 21.832 1.00 1.00 H new ATOM 0 HH11 ARG A 46 55.393 -18.912 22.168 1.00 1.00 H new ATOM 0 HH12 ARG A 46 55.496 -20.618 21.718 1.00 1.00 H new ATOM 0 HH21 ARG A 46 52.046 -20.957 21.260 1.00 1.00 H new ATOM 0 HH22 ARG A 46 53.616 -21.766 21.208 1.00 1.00 H new ATOM 731 N ASP A 47 56.813 -16.537 19.341 1.00 1.00 N ATOM 732 CA ASP A 47 57.994 -17.315 18.984 1.00 1.00 C ATOM 733 C ASP A 47 58.941 -16.485 18.132 1.00 1.00 C ATOM 734 O ASP A 47 60.069 -16.896 17.866 1.00 1.00 O ATOM 735 CB ASP A 47 57.599 -18.578 18.210 1.00 1.00 C ATOM 736 CG ASP A 47 56.614 -19.414 19.023 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.852 -19.589 20.206 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.638 -19.868 18.447 1.00 1.00 O ATOM 0 H ASP A 47 55.960 -16.814 18.855 1.00 1.00 H new ATOM 0 HA ASP A 47 58.495 -17.603 19.908 1.00 1.00 H new ATOM 0 HB2 ASP A 47 57.150 -18.302 17.256 1.00 1.00 H new ATOM 0 HB3 ASP A 47 58.488 -19.168 17.986 1.00 1.00 H new ATOM 743 N LEU A 48 58.478 -15.316 17.699 1.00 1.00 N ATOM 744 CA LEU A 48 59.310 -14.452 16.872 1.00 1.00 C ATOM 745 C LEU A 48 60.281 -13.670 17.750 1.00 1.00 C ATOM 746 O LEU A 48 61.169 -12.985 17.247 1.00 1.00 O ATOM 747 CB LEU A 48 58.429 -13.485 16.060 1.00 1.00 C ATOM 748 CG LEU A 48 59.188 -12.984 14.808 1.00 1.00 C ATOM 749 CD1 LEU A 48 59.053 -13.998 13.660 1.00 1.00 C ATOM 750 CD2 LEU A 48 58.607 -11.636 14.354 1.00 1.00 C ATOM 0 H LEU A 48 57.548 -14.951 17.903 1.00 1.00 H new ATOM 0 HA LEU A 48 59.881 -15.069 16.178 1.00 1.00 H new ATOM 0 HB2 LEU A 48 57.510 -13.987 15.759 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.141 -12.637 16.681 1.00 1.00 H new ATOM 0 HG LEU A 48 60.241 -12.867 15.065 1.00 1.00 H new ATOM 0 HD11 LEU A 48 59.592 -13.632 12.786 1.00 1.00 H new ATOM 0 HD12 LEU A 48 59.471 -14.956 13.969 1.00 1.00 H new ATOM 0 HD13 LEU A 48 58.000 -14.126 13.410 1.00 1.00 H new ATOM 0 HD21 LEU A 48 59.144 -11.287 13.472 1.00 1.00 H new ATOM 0 HD22 LEU A 48 57.551 -11.758 14.111 1.00 1.00 H new ATOM 0 HD23 LEU A 48 58.713 -10.906 15.156 1.00 1.00 H new ATOM 762 N TYR A 49 60.106 -13.780 19.072 1.00 1.00 N ATOM 763 CA TYR A 49 60.980 -13.081 20.022 1.00 1.00 C ATOM 764 C TYR A 49 61.837 -14.064 20.812 1.00 1.00 C ATOM 765 O TYR A 49 62.664 -13.654 21.626 1.00 1.00 O ATOM 766 CB TYR A 49 60.150 -12.242 21.001 1.00 1.00 C ATOM 767 CG TYR A 49 59.376 -11.192 20.241 1.00 1.00 C ATOM 768 CD1 TYR A 49 60.032 -10.051 19.765 1.00 1.00 C ATOM 769 CD2 TYR A 49 58.006 -11.363 20.007 1.00 1.00 C ATOM 770 CE1 TYR A 49 59.318 -9.078 19.057 1.00 1.00 C ATOM 771 CE2 TYR A 49 57.291 -10.388 19.300 1.00 1.00 C ATOM 772 CZ TYR A 49 57.948 -9.247 18.822 1.00 1.00 C ATOM 773 OH TYR A 49 57.246 -8.289 18.122 1.00 1.00 O ATOM 0 H TYR A 49 59.373 -14.342 19.506 1.00 1.00 H new ATOM 0 HA TYR A 49 61.633 -12.429 19.443 1.00 1.00 H new ATOM 0 HB2 TYR A 49 59.464 -12.884 21.554 1.00 1.00 H new ATOM 0 HB3 TYR A 49 60.803 -11.767 21.733 1.00 1.00 H new ATOM 0 HD1 TYR A 49 61.089 -9.922 19.944 1.00 1.00 H new ATOM 0 HD2 TYR A 49 57.501 -12.246 20.371 1.00 1.00 H new ATOM 0 HE1 TYR A 49 59.824 -8.196 18.692 1.00 1.00 H new ATOM 0 HE2 TYR A 49 56.233 -10.516 19.123 1.00 1.00 H new ATOM 0 HH TYR A 49 56.308 -8.561 18.046 1.00 1.00 H new ATOM 783 N SER A 50 61.647 -15.361 20.568 1.00 1.00 N ATOM 784 CA SER A 50 62.423 -16.389 21.265 1.00 1.00 C ATOM 785 C SER A 50 63.380 -17.067 20.304 1.00 1.00 C ATOM 786 O SER A 50 64.504 -17.414 20.666 1.00 1.00 O ATOM 787 CB SER A 50 61.484 -17.430 21.871 1.00 1.00 C ATOM 788 OG SER A 50 60.772 -18.083 20.827 1.00 1.00 O ATOM 0 H SER A 50 60.968 -15.724 19.899 1.00 1.00 H new ATOM 0 HA SER A 50 62.996 -15.913 22.061 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.053 -18.158 22.449 1.00 1.00 H new ATOM 0 HB3 SER A 50 60.787 -16.952 22.559 1.00 1.00 H new ATOM 0 HG SER A 50 60.169 -18.753 21.212 1.00 1.00 H new ATOM 794 N GLY A 51 62.928 -17.244 19.073 1.00 1.00 N ATOM 795 CA GLY A 51 63.762 -17.881 18.053 1.00 1.00 C ATOM 796 C GLY A 51 64.698 -16.868 17.399 1.00 1.00 C ATOM 797 O GLY A 51 65.799 -17.214 16.973 1.00 1.00 O ATOM 0 H GLY A 51 62.001 -16.962 18.753 1.00 1.00 H new ATOM 0 HA2 GLY A 51 64.347 -18.682 18.505 1.00 1.00 H new ATOM 0 HA3 GLY A 51 63.128 -18.338 17.294 1.00 1.00 H new ATOM 801 N LEU A 52 64.253 -15.617 17.321 1.00 1.00 N ATOM 802 CA LEU A 52 65.069 -14.570 16.709 1.00 1.00 C ATOM 803 C LEU A 52 66.263 -14.250 17.604 1.00 1.00 C ATOM 804 O LEU A 52 67.357 -13.958 17.125 1.00 1.00 O ATOM 805 CB LEU A 52 64.232 -13.295 16.436 1.00 1.00 C ATOM 806 CG LEU A 52 64.747 -12.564 15.183 1.00 1.00 C ATOM 807 CD1 LEU A 52 63.924 -11.293 14.970 1.00 1.00 C ATOM 808 CD2 LEU A 52 66.228 -12.199 15.345 1.00 1.00 C ATOM 0 H LEU A 52 63.346 -15.305 17.668 1.00 1.00 H new ATOM 0 HA LEU A 52 65.435 -14.936 15.750 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.184 -13.564 16.301 1.00 1.00 H new ATOM 0 HB3 LEU A 52 64.282 -12.629 17.298 1.00 1.00 H new ATOM 0 HG LEU A 52 64.644 -13.221 14.320 1.00 1.00 H new ATOM 0 HD11 LEU A 52 64.284 -10.771 14.084 1.00 1.00 H new ATOM 0 HD12 LEU A 52 62.875 -11.557 14.834 1.00 1.00 H new ATOM 0 HD13 LEU A 52 64.025 -10.644 15.840 1.00 1.00 H new ATOM 0 HD21 LEU A 52 66.576 -11.683 14.450 1.00 1.00 H new ATOM 0 HD22 LEU A 52 66.350 -11.547 16.210 1.00 1.00 H new ATOM 0 HD23 LEU A 52 66.813 -13.107 15.490 1.00 1.00 H new ATOM 820 N ASN A 53 66.039 -14.299 18.913 1.00 1.00 N ATOM 821 CA ASN A 53 67.110 -13.993 19.861 1.00 1.00 C ATOM 822 C ASN A 53 68.269 -14.966 19.721 1.00 1.00 C ATOM 823 O ASN A 53 69.326 -14.747 20.316 1.00 1.00 O ATOM 824 CB ASN A 53 66.588 -13.973 21.319 1.00 1.00 C ATOM 825 CG ASN A 53 65.327 -13.116 21.413 1.00 1.00 C ATOM 826 OD1 ASN A 53 64.634 -12.918 20.414 1.00 1.00 O ATOM 827 ND2 ASN A 53 64.991 -12.583 22.559 1.00 1.00 N ATOM 0 H ASN A 53 65.144 -14.543 19.338 1.00 1.00 H new ATOM 0 HA ASN A 53 67.476 -12.995 19.621 1.00 1.00 H new ATOM 0 HB2 ASN A 53 66.372 -14.989 21.650 1.00 1.00 H new ATOM 0 HB3 ASN A 53 67.356 -13.577 21.983 1.00 1.00 H new ATOM 0 HD21 ASN A 53 64.155 -12.003 22.626 1.00 1.00 H new ATOM 0 HD22 ASN A 53 65.565 -12.747 23.386 1.00 1.00 H new ATOM 834 N GLN A 54 68.091 -16.036 18.932 1.00 1.00 N ATOM 835 CA GLN A 54 69.157 -17.024 18.751 1.00 1.00 C ATOM 836 C GLN A 54 69.790 -17.376 20.095 1.00 1.00 C ATOM 837 O GLN A 54 70.811 -18.060 20.152 1.00 1.00 O ATOM 838 CB GLN A 54 70.227 -16.477 17.807 1.00 1.00 C ATOM 839 CG GLN A 54 69.654 -16.378 16.391 1.00 1.00 C ATOM 840 CD GLN A 54 70.699 -15.799 15.443 1.00 1.00 C ATOM 841 OE1 GLN A 54 71.844 -15.584 15.839 1.00 1.00 O ATOM 842 NE2 GLN A 54 70.370 -15.530 14.209 1.00 1.00 N ATOM 0 H GLN A 54 67.233 -16.235 18.418 1.00 1.00 H new ATOM 0 HA GLN A 54 68.722 -17.925 18.317 1.00 1.00 H new ATOM 0 HB2 GLN A 54 70.559 -15.496 18.146 1.00 1.00 H new ATOM 0 HB3 GLN A 54 71.100 -17.129 17.813 1.00 1.00 H new ATOM 0 HG2 GLN A 54 69.345 -17.364 16.045 1.00 1.00 H new ATOM 0 HG3 GLN A 54 68.765 -15.748 16.393 1.00 1.00 H new ATOM 0 HE21 GLN A 54 69.420 -15.709 13.884 1.00 1.00 H new ATOM 0 HE22 GLN A 54 71.063 -15.140 13.570 1.00 1.00 H new ATOM 851 N ARG A 55 69.178 -16.897 21.171 1.00 1.00 N ATOM 852 CA ARG A 55 69.690 -17.153 22.507 1.00 1.00 C ATOM 853 C ARG A 55 71.020 -16.442 22.723 1.00 1.00 C ATOM 854 O ARG A 55 72.020 -16.751 22.079 1.00 1.00 O ATOM 855 CB ARG A 55 69.864 -18.664 22.713 1.00 1.00 C ATOM 856 CG ARG A 55 69.677 -19.039 24.196 1.00 1.00 C ATOM 857 CD ARG A 55 70.934 -18.704 25.010 1.00 1.00 C ATOM 858 NE ARG A 55 70.887 -17.309 25.429 1.00 1.00 N ATOM 859 CZ ARG A 55 70.053 -16.910 26.380 1.00 1.00 C ATOM 860 NH1 ARG A 55 69.253 -17.773 26.945 1.00 1.00 N ATOM 861 NH2 ARG A 55 70.028 -15.658 26.745 1.00 1.00 N ATOM 0 H ARG A 55 68.330 -16.331 21.143 1.00 1.00 H new ATOM 0 HA ARG A 55 68.974 -16.767 23.233 1.00 1.00 H new ATOM 0 HB2 ARG A 55 69.141 -19.205 22.103 1.00 1.00 H new ATOM 0 HB3 ARG A 55 70.855 -18.970 22.378 1.00 1.00 H new ATOM 0 HG2 ARG A 55 68.821 -18.503 24.605 1.00 1.00 H new ATOM 0 HG3 ARG A 55 69.457 -20.103 24.281 1.00 1.00 H new ATOM 0 HD2 ARG A 55 70.999 -19.354 25.882 1.00 1.00 H new ATOM 0 HD3 ARG A 55 71.826 -18.885 24.411 1.00 1.00 H new ATOM 0 HE ARG A 55 71.504 -16.630 24.984 1.00 1.00 H new ATOM 0 HH11 ARG A 55 69.271 -18.751 26.655 1.00 1.00 H new ATOM 0 HH12 ARG A 55 68.610 -17.470 27.677 1.00 1.00 H new ATOM 0 HH21 ARG A 55 70.650 -14.984 26.299 1.00 1.00 H new ATOM 0 HH22 ARG A 55 69.386 -15.353 27.476 1.00 1.00 H new ATOM 875 N ALA A 56 71.009 -15.493 23.644 1.00 1.00 N ATOM 876 CA ALA A 56 72.212 -14.720 23.972 1.00 1.00 C ATOM 877 C ALA A 56 72.430 -13.616 22.949 1.00 1.00 C ATOM 878 O ALA A 56 73.487 -13.526 22.321 1.00 1.00 O ATOM 879 CB ALA A 56 73.444 -15.637 24.028 1.00 1.00 C ATOM 0 H ALA A 56 70.183 -15.233 24.183 1.00 1.00 H new ATOM 0 HA ALA A 56 72.069 -14.266 24.953 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.327 -15.046 24.273 1.00 1.00 H new ATOM 0 HB2 ALA A 56 73.295 -16.400 24.792 1.00 1.00 H new ATOM 0 HB3 ALA A 56 73.585 -16.116 23.059 1.00 1.00 H new ATOM 885 N VAL A 57 71.420 -12.782 22.790 1.00 1.00 N ATOM 886 CA VAL A 57 71.498 -11.675 21.840 1.00 1.00 C ATOM 887 C VAL A 57 72.468 -10.613 22.347 1.00 1.00 C ATOM 888 O VAL A 57 73.145 -10.019 21.525 1.00 1.00 O ATOM 889 CB VAL A 57 70.112 -11.055 21.623 1.00 1.00 C ATOM 890 CG1 VAL A 57 69.496 -10.689 22.976 1.00 1.00 C ATOM 891 CG2 VAL A 57 70.239 -9.789 20.761 1.00 1.00 C ATOM 892 OXT VAL A 57 72.520 -10.411 23.549 1.00 1.00 O ATOM 0 H VAL A 57 70.539 -12.844 23.300 1.00 1.00 H new ATOM 0 HA VAL A 57 71.861 -12.063 20.888 1.00 1.00 H new ATOM 0 HB VAL A 57 69.472 -11.776 21.114 1.00 1.00 H new ATOM 0 HG11 VAL A 57 68.511 -10.249 22.820 1.00 1.00 H new ATOM 0 HG12 VAL A 57 69.400 -11.587 23.587 1.00 1.00 H new ATOM 0 HG13 VAL A 57 70.138 -9.971 23.486 1.00 1.00 H new ATOM 0 HG21 VAL A 57 69.252 -9.352 20.609 1.00 1.00 H new ATOM 0 HG22 VAL A 57 70.882 -9.068 21.266 1.00 1.00 H new ATOM 0 HG23 VAL A 57 70.673 -10.048 19.795 1.00 1.00 H new