USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=6 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 Set 1.1: A 43 LYS NZ :NH3+ -114:sc= 0.802 (180deg=-1.58) USER MOD Set 1.2: A 45 GLN :FLIP amide:sc= 0.787 F(o=-3.7,f=1.6) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -19:sc= 0.378 USER MOD Single : A 53 ASN :FLIP amide:sc= -2.19 F(o=-8.5!,f=-2.2) USER MOD Single : A 54 GLN :FLIP amide:sc= -0.243 F(o=-2!,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 39.511 -13.726 5.657 1.00 1.00 N ATOM 590 CA GLU A 39 39.621 -14.154 7.055 1.00 1.00 C ATOM 591 C GLU A 39 41.090 -14.322 7.453 1.00 1.00 C ATOM 592 O GLU A 39 41.490 -15.380 7.939 1.00 1.00 O ATOM 593 CB GLU A 39 38.880 -15.484 7.254 1.00 1.00 C ATOM 594 CG GLU A 39 38.599 -15.702 8.745 1.00 1.00 C ATOM 595 CD GLU A 39 37.516 -14.737 9.219 1.00 1.00 C ATOM 596 OE1 GLU A 39 36.433 -14.773 8.659 1.00 1.00 O ATOM 597 OE2 GLU A 39 37.787 -13.977 10.134 1.00 1.00 O ATOM 0 HA GLU A 39 39.171 -13.388 7.687 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.944 -15.477 6.695 1.00 1.00 H new ATOM 0 HB3 GLU A 39 39.479 -16.307 6.863 1.00 1.00 H new ATOM 0 HG2 GLU A 39 38.282 -16.731 8.917 1.00 1.00 H new ATOM 0 HG3 GLU A 39 39.511 -15.549 9.322 1.00 1.00 H new ATOM 604 N PRO A 40 41.894 -13.307 7.248 1.00 1.00 N ATOM 605 CA PRO A 40 43.352 -13.347 7.588 1.00 1.00 C ATOM 606 C PRO A 40 43.597 -13.351 9.097 1.00 1.00 C ATOM 607 O PRO A 40 44.671 -12.973 9.565 1.00 1.00 O ATOM 608 CB PRO A 40 43.910 -12.074 6.932 1.00 1.00 C ATOM 609 CG PRO A 40 42.747 -11.135 6.853 1.00 1.00 C ATOM 610 CD PRO A 40 41.502 -12.009 6.669 1.00 1.00 C ATOM 0 HA PRO A 40 43.833 -14.258 7.232 1.00 1.00 H new ATOM 0 HB2 PRO A 40 44.721 -11.649 7.523 1.00 1.00 H new ATOM 0 HB3 PRO A 40 44.314 -12.285 5.942 1.00 1.00 H new ATOM 0 HG2 PRO A 40 42.670 -10.534 7.759 1.00 1.00 H new ATOM 0 HG3 PRO A 40 42.862 -10.442 6.020 1.00 1.00 H new ATOM 0 HD2 PRO A 40 40.638 -11.587 7.182 1.00 1.00 H new ATOM 0 HD3 PRO A 40 41.233 -12.105 5.617 1.00 1.00 H new ATOM 618 N ILE A 41 42.587 -13.770 9.844 1.00 1.00 N ATOM 619 CA ILE A 41 42.668 -13.819 11.303 1.00 1.00 C ATOM 620 C ILE A 41 43.095 -15.201 11.780 1.00 1.00 C ATOM 621 O ILE A 41 43.266 -15.433 12.976 1.00 1.00 O ATOM 622 CB ILE A 41 41.302 -13.461 11.905 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.949 -12.008 11.538 1.00 1.00 C ATOM 624 CG2 ILE A 41 41.346 -13.609 13.433 1.00 1.00 C ATOM 625 CD1 ILE A 41 40.649 -11.881 10.032 1.00 1.00 C ATOM 0 H ILE A 41 41.694 -14.084 9.464 1.00 1.00 H new ATOM 0 HA ILE A 41 43.416 -13.098 11.632 1.00 1.00 H new ATOM 0 HB ILE A 41 40.545 -14.135 11.505 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.083 -11.683 12.115 1.00 1.00 H new ATOM 0 HG13 ILE A 41 41.775 -11.350 11.805 1.00 1.00 H new ATOM 0 HG21 ILE A 41 40.373 -13.353 13.852 1.00 1.00 H new ATOM 0 HG22 ILE A 41 41.593 -14.639 13.692 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.104 -12.941 13.842 1.00 1.00 H new ATOM 0 HD11 ILE A 41 40.402 -10.846 9.796 1.00 1.00 H new ATOM 0 HD12 ILE A 41 41.526 -12.184 9.460 1.00 1.00 H new ATOM 0 HD13 ILE A 41 39.807 -12.523 9.773 1.00 1.00 H new ATOM 637 N ARG A 42 43.272 -16.113 10.836 1.00 1.00 N ATOM 638 CA ARG A 42 43.684 -17.483 11.156 1.00 1.00 C ATOM 639 C ARG A 42 45.128 -17.707 10.716 1.00 1.00 C ATOM 640 O ARG A 42 45.381 -18.111 9.581 1.00 1.00 O ATOM 641 CB ARG A 42 42.769 -18.486 10.437 1.00 1.00 C ATOM 642 CG ARG A 42 41.308 -18.017 10.503 1.00 1.00 C ATOM 643 CD ARG A 42 40.824 -18.003 11.954 1.00 1.00 C ATOM 644 NE ARG A 42 41.071 -19.294 12.586 1.00 1.00 N ATOM 645 CZ ARG A 42 40.625 -19.554 13.809 1.00 1.00 C ATOM 646 NH1 ARG A 42 39.971 -18.639 14.473 1.00 1.00 N ATOM 647 NH2 ARG A 42 40.842 -20.721 14.349 1.00 1.00 N ATOM 0 H ARG A 42 43.138 -15.935 9.841 1.00 1.00 H new ATOM 0 HA ARG A 42 43.607 -17.632 12.233 1.00 1.00 H new ATOM 0 HB2 ARG A 42 43.078 -18.590 9.397 1.00 1.00 H new ATOM 0 HB3 ARG A 42 42.863 -19.470 10.897 1.00 1.00 H new ATOM 0 HG2 ARG A 42 41.219 -17.020 10.072 1.00 1.00 H new ATOM 0 HG3 ARG A 42 40.679 -18.679 9.908 1.00 1.00 H new ATOM 0 HD2 ARG A 42 41.337 -17.216 12.507 1.00 1.00 H new ATOM 0 HD3 ARG A 42 39.759 -17.773 11.986 1.00 1.00 H new ATOM 0 HE ARG A 42 41.595 -20.008 12.080 1.00 1.00 H new ATOM 0 HH11 ARG A 42 39.803 -17.725 14.052 1.00 1.00 H new ATOM 0 HH12 ARG A 42 39.628 -18.838 15.413 1.00 1.00 H new ATOM 0 HH21 ARG A 42 41.355 -21.435 13.832 1.00 1.00 H new ATOM 0 HH22 ARG A 42 40.499 -20.920 15.289 1.00 1.00 H new ATOM 661 N LYS A 43 46.076 -17.428 11.612 1.00 1.00 N ATOM 662 CA LYS A 43 47.485 -17.592 11.289 1.00 1.00 C ATOM 663 C LYS A 43 48.366 -17.451 12.552 1.00 1.00 C ATOM 664 O LYS A 43 48.113 -16.606 13.410 1.00 1.00 O ATOM 665 CB LYS A 43 47.867 -16.560 10.200 1.00 1.00 C ATOM 666 CG LYS A 43 48.219 -15.191 10.810 1.00 1.00 C ATOM 667 CD LYS A 43 46.993 -14.601 11.510 1.00 1.00 C ATOM 668 CE LYS A 43 47.338 -13.228 12.084 1.00 1.00 C ATOM 669 NZ LYS A 43 48.304 -13.391 13.207 1.00 1.00 N ATOM 0 H LYS A 43 45.892 -17.091 12.557 1.00 1.00 H new ATOM 0 HA LYS A 43 47.660 -18.596 10.902 1.00 1.00 H new ATOM 0 HB2 LYS A 43 48.717 -16.933 9.628 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.038 -16.445 9.501 1.00 1.00 H new ATOM 0 HG2 LYS A 43 49.037 -15.300 11.522 1.00 1.00 H new ATOM 0 HG3 LYS A 43 48.564 -14.513 10.029 1.00 1.00 H new ATOM 0 HD2 LYS A 43 46.167 -14.514 10.805 1.00 1.00 H new ATOM 0 HD3 LYS A 43 46.662 -15.266 12.307 1.00 1.00 H new ATOM 0 HE2 LYS A 43 47.768 -12.595 11.308 1.00 1.00 H new ATOM 0 HE3 LYS A 43 46.434 -12.731 12.436 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 47.852 -13.104 14.098 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 48.596 -14.387 13.272 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 49.140 -12.796 13.035 1.00 1.00 H new ATOM 683 N GLY A 44 49.395 -18.287 12.670 1.00 1.00 N ATOM 684 CA GLY A 44 50.288 -18.232 13.839 1.00 1.00 C ATOM 685 C GLY A 44 51.117 -16.941 13.887 1.00 1.00 C ATOM 686 O GLY A 44 51.314 -16.367 14.959 1.00 1.00 O ATOM 0 H GLY A 44 49.634 -19.003 11.984 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.694 -18.312 14.750 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.960 -19.090 13.820 1.00 1.00 H new ATOM 690 N GLN A 45 51.615 -16.493 12.735 1.00 1.00 N ATOM 691 CA GLN A 45 52.436 -15.273 12.680 1.00 1.00 C ATOM 692 C GLN A 45 53.398 -15.213 13.858 1.00 1.00 C ATOM 693 O GLN A 45 53.122 -14.584 14.879 1.00 1.00 O ATOM 694 CB GLN A 45 51.536 -14.040 12.684 1.00 1.00 C ATOM 695 CG GLN A 45 52.377 -12.762 12.651 1.00 1.00 C ATOM 696 CD GLN A 45 51.458 -11.558 12.497 1.00 1.00 C ATOM 697 OE1 GLN A 45 50.420 -11.446 13.280 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 51.683 -10.703 11.641 1.00 1.00 N flip ATOM 0 H GLN A 45 51.469 -16.947 11.833 1.00 1.00 H new ATOM 0 HA GLN A 45 53.019 -15.293 11.759 1.00 1.00 H new ATOM 0 HB2 GLN A 45 50.870 -14.066 11.822 1.00 1.00 H new ATOM 0 HB3 GLN A 45 50.906 -14.045 13.574 1.00 1.00 H new ATOM 0 HG2 GLN A 45 52.961 -12.673 13.567 1.00 1.00 H new ATOM 0 HG3 GLN A 45 53.086 -12.801 11.824 1.00 1.00 H new ATOM 0 HE21 GLN A 45 52.495 -10.794 11.031 1.00 1.00 H new ATOM 0 HE22 GLN A 45 51.057 -9.904 11.542 1.00 1.00 H new ATOM 707 N ARG A 46 54.529 -15.875 13.696 1.00 1.00 N ATOM 708 CA ARG A 46 55.551 -15.901 14.732 1.00 1.00 C ATOM 709 C ARG A 46 56.825 -16.551 14.209 1.00 1.00 C ATOM 710 O ARG A 46 57.917 -16.298 14.720 1.00 1.00 O ATOM 711 CB ARG A 46 55.046 -16.644 15.980 1.00 1.00 C ATOM 712 CG ARG A 46 54.462 -18.030 15.609 1.00 1.00 C ATOM 713 CD ARG A 46 55.538 -19.121 15.714 1.00 1.00 C ATOM 714 NE ARG A 46 54.931 -20.432 15.523 1.00 1.00 N ATOM 715 CZ ARG A 46 54.521 -20.831 14.325 1.00 1.00 C ATOM 716 NH1 ARG A 46 54.635 -20.034 13.297 1.00 1.00 N ATOM 717 NH2 ARG A 46 53.999 -22.018 14.180 1.00 1.00 N ATOM 0 H ARG A 46 54.765 -16.403 12.856 1.00 1.00 H new ATOM 0 HA ARG A 46 55.775 -14.872 15.013 1.00 1.00 H new ATOM 0 HB2 ARG A 46 55.865 -16.769 16.688 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.283 -16.046 16.478 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.630 -18.268 16.272 1.00 1.00 H new ATOM 0 HG3 ARG A 46 54.064 -18.002 14.595 1.00 1.00 H new ATOM 0 HD2 ARG A 46 56.311 -18.955 14.964 1.00 1.00 H new ATOM 0 HD3 ARG A 46 56.024 -19.073 16.689 1.00 1.00 H new ATOM 0 HE ARG A 46 54.819 -21.054 16.324 1.00 1.00 H new ATOM 0 HH11 ARG A 46 55.039 -19.105 13.414 1.00 1.00 H new ATOM 0 HH12 ARG A 46 54.320 -20.341 12.377 1.00 1.00 H new ATOM 0 HH21 ARG A 46 53.907 -22.637 14.986 1.00 1.00 H new ATOM 0 HH22 ARG A 46 53.683 -22.327 13.261 1.00 1.00 H new ATOM 731 N ASP A 47 56.682 -17.388 13.185 1.00 1.00 N ATOM 732 CA ASP A 47 57.834 -18.066 12.603 1.00 1.00 C ATOM 733 C ASP A 47 58.643 -17.101 11.752 1.00 1.00 C ATOM 734 O ASP A 47 59.745 -17.421 11.307 1.00 1.00 O ATOM 735 CB ASP A 47 57.380 -19.240 11.737 1.00 1.00 C ATOM 736 CG ASP A 47 56.439 -18.752 10.641 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.044 -17.599 10.695 1.00 1.00 O ATOM 738 OD2 ASP A 47 56.133 -19.537 9.759 1.00 1.00 O ATOM 0 H ASP A 47 55.789 -17.611 12.745 1.00 1.00 H new ATOM 0 HA ASP A 47 58.456 -18.437 13.418 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.246 -19.729 11.292 1.00 1.00 H new ATOM 0 HB3 ASP A 47 56.876 -19.984 12.355 1.00 1.00 H new ATOM 743 N LEU A 48 58.090 -15.916 11.533 1.00 1.00 N ATOM 744 CA LEU A 48 58.779 -14.907 10.733 1.00 1.00 C ATOM 745 C LEU A 48 60.048 -14.448 11.450 1.00 1.00 C ATOM 746 O LEU A 48 60.830 -13.672 10.907 1.00 1.00 O ATOM 747 CB LEU A 48 57.858 -13.699 10.474 1.00 1.00 C ATOM 748 CG LEU A 48 58.361 -12.896 9.250 1.00 1.00 C ATOM 749 CD1 LEU A 48 57.800 -13.495 7.950 1.00 1.00 C ATOM 750 CD2 LEU A 48 57.911 -11.433 9.368 1.00 1.00 C ATOM 0 H LEU A 48 57.179 -15.630 11.891 1.00 1.00 H new ATOM 0 HA LEU A 48 59.049 -15.351 9.775 1.00 1.00 H new ATOM 0 HB2 LEU A 48 56.838 -14.041 10.299 1.00 1.00 H new ATOM 0 HB3 LEU A 48 57.833 -13.057 11.354 1.00 1.00 H new ATOM 0 HG LEU A 48 59.450 -12.945 9.226 1.00 1.00 H new ATOM 0 HD11 LEU A 48 58.163 -12.920 7.098 1.00 1.00 H new ATOM 0 HD12 LEU A 48 58.128 -14.530 7.855 1.00 1.00 H new ATOM 0 HD13 LEU A 48 56.711 -13.461 7.974 1.00 1.00 H new ATOM 0 HD21 LEU A 48 58.267 -10.872 8.504 1.00 1.00 H new ATOM 0 HD22 LEU A 48 56.823 -11.389 9.405 1.00 1.00 H new ATOM 0 HD23 LEU A 48 58.323 -10.998 10.278 1.00 1.00 H new ATOM 762 N TYR A 49 60.245 -14.931 12.679 1.00 1.00 N ATOM 763 CA TYR A 49 61.430 -14.557 13.466 1.00 1.00 C ATOM 764 C TYR A 49 62.367 -15.752 13.633 1.00 1.00 C ATOM 765 O TYR A 49 63.507 -15.598 14.071 1.00 1.00 O ATOM 766 CB TYR A 49 61.001 -14.038 14.849 1.00 1.00 C ATOM 767 CG TYR A 49 62.116 -13.219 15.460 1.00 1.00 C ATOM 768 CD1 TYR A 49 63.098 -13.836 16.243 1.00 1.00 C ATOM 769 CD2 TYR A 49 62.162 -11.837 15.241 1.00 1.00 C ATOM 770 CE1 TYR A 49 64.126 -13.071 16.809 1.00 1.00 C ATOM 771 CE2 TYR A 49 63.190 -11.072 15.805 1.00 1.00 C ATOM 772 CZ TYR A 49 64.172 -11.688 16.588 1.00 1.00 C ATOM 773 OH TYR A 49 65.184 -10.934 17.145 1.00 1.00 O ATOM 0 H TYR A 49 59.609 -15.575 13.150 1.00 1.00 H new ATOM 0 HA TYR A 49 61.961 -13.769 12.932 1.00 1.00 H new ATOM 0 HB2 TYR A 49 60.101 -13.431 14.756 1.00 1.00 H new ATOM 0 HB3 TYR A 49 60.754 -14.876 15.501 1.00 1.00 H new ATOM 0 HD1 TYR A 49 63.063 -14.902 16.411 1.00 1.00 H new ATOM 0 HD2 TYR A 49 61.404 -11.361 14.637 1.00 1.00 H new ATOM 0 HE1 TYR A 49 64.883 -13.547 17.415 1.00 1.00 H new ATOM 0 HE2 TYR A 49 63.225 -10.006 15.636 1.00 1.00 H new ATOM 0 HH TYR A 49 65.068 -9.994 16.893 1.00 1.00 H new ATOM 783 N SER A 50 61.883 -16.941 13.284 1.00 1.00 N ATOM 784 CA SER A 50 62.692 -18.153 13.402 1.00 1.00 C ATOM 785 C SER A 50 63.570 -18.342 12.168 1.00 1.00 C ATOM 786 O SER A 50 64.738 -18.717 12.276 1.00 1.00 O ATOM 787 CB SER A 50 61.786 -19.372 13.568 1.00 1.00 C ATOM 788 OG SER A 50 60.863 -19.424 12.489 1.00 1.00 O ATOM 0 H SER A 50 60.942 -17.092 12.920 1.00 1.00 H new ATOM 0 HA SER A 50 63.333 -18.049 14.278 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.384 -20.283 13.594 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.251 -19.315 14.516 1.00 1.00 H new ATOM 0 HG SER A 50 60.807 -18.543 12.064 1.00 1.00 H new ATOM 794 N GLY A 51 62.994 -18.089 10.997 1.00 1.00 N ATOM 795 CA GLY A 51 63.735 -18.247 9.739 1.00 1.00 C ATOM 796 C GLY A 51 64.626 -17.041 9.469 1.00 1.00 C ATOM 797 O GLY A 51 65.433 -17.050 8.539 1.00 1.00 O ATOM 0 H GLY A 51 62.029 -17.777 10.887 1.00 1.00 H new ATOM 0 HA2 GLY A 51 64.344 -19.150 9.784 1.00 1.00 H new ATOM 0 HA3 GLY A 51 63.034 -18.376 8.915 1.00 1.00 H new ATOM 801 N LEU A 52 64.475 -16.003 10.286 1.00 1.00 N ATOM 802 CA LEU A 52 65.277 -14.790 10.121 1.00 1.00 C ATOM 803 C LEU A 52 66.608 -14.929 10.851 1.00 1.00 C ATOM 804 O LEU A 52 67.473 -14.064 10.738 1.00 1.00 O ATOM 805 CB LEU A 52 64.508 -13.554 10.633 1.00 1.00 C ATOM 806 CG LEU A 52 63.515 -13.054 9.559 1.00 1.00 C ATOM 807 CD1 LEU A 52 64.261 -12.342 8.409 1.00 1.00 C ATOM 808 CD2 LEU A 52 62.710 -14.236 8.991 1.00 1.00 C ATOM 0 H LEU A 52 63.813 -15.974 11.061 1.00 1.00 H new ATOM 0 HA LEU A 52 65.476 -14.653 9.058 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.969 -13.806 11.546 1.00 1.00 H new ATOM 0 HB3 LEU A 52 65.210 -12.760 10.886 1.00 1.00 H new ATOM 0 HG LEU A 52 62.836 -12.343 10.031 1.00 1.00 H new ATOM 0 HD11 LEU A 52 63.541 -11.999 7.666 1.00 1.00 H new ATOM 0 HD12 LEU A 52 64.809 -11.487 8.805 1.00 1.00 H new ATOM 0 HD13 LEU A 52 64.960 -13.037 7.944 1.00 1.00 H new ATOM 0 HD21 LEU A 52 62.014 -13.872 8.235 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.392 -14.957 8.539 1.00 1.00 H new ATOM 0 HD23 LEU A 52 62.154 -14.717 9.795 1.00 1.00 H new ATOM 820 N ASN A 53 66.777 -16.032 11.588 1.00 1.00 N ATOM 821 CA ASN A 53 68.032 -16.275 12.308 1.00 1.00 C ATOM 822 C ASN A 53 69.216 -15.854 11.454 1.00 1.00 C ATOM 823 O ASN A 53 70.268 -15.487 11.977 1.00 1.00 O ATOM 824 CB ASN A 53 68.168 -17.759 12.687 1.00 1.00 C ATOM 825 CG ASN A 53 67.866 -18.637 11.475 1.00 1.00 C ATOM 826 OD1 ASN A 53 66.727 -18.503 10.848 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 68.690 -19.463 11.085 1.00 1.00 N flip ATOM 0 H ASN A 53 66.072 -16.761 11.701 1.00 1.00 H new ATOM 0 HA ASN A 53 68.018 -15.682 13.223 1.00 1.00 H new ATOM 0 HB2 ASN A 53 69.176 -17.959 13.049 1.00 1.00 H new ATOM 0 HB3 ASN A 53 67.483 -17.999 13.500 1.00 1.00 H new ATOM 0 HD21 ASN A 53 69.579 -19.567 11.575 1.00 1.00 H new ATOM 0 HD22 ASN A 53 68.485 -20.044 10.272 1.00 1.00 H new ATOM 834 N GLN A 54 69.034 -15.899 10.134 1.00 1.00 N ATOM 835 CA GLN A 54 70.099 -15.513 9.212 1.00 1.00 C ATOM 836 C GLN A 54 71.435 -16.093 9.671 1.00 1.00 C ATOM 837 O GLN A 54 72.490 -15.653 9.219 1.00 1.00 O ATOM 838 CB GLN A 54 70.198 -13.978 9.132 1.00 1.00 C ATOM 839 CG GLN A 54 70.751 -13.556 7.767 1.00 1.00 C ATOM 840 CD GLN A 54 69.698 -13.778 6.683 1.00 1.00 C ATOM 841 OE1 GLN A 54 68.483 -14.131 7.018 1.00 1.00 O flip ATOM 842 NE2 GLN A 54 69.989 -13.627 5.497 1.00 1.00 N flip ATOM 0 H GLN A 54 68.168 -16.196 9.684 1.00 1.00 H new ATOM 0 HA GLN A 54 69.863 -15.909 8.224 1.00 1.00 H new ATOM 0 HB2 GLN A 54 69.215 -13.534 9.288 1.00 1.00 H new ATOM 0 HB3 GLN A 54 70.845 -13.606 9.926 1.00 1.00 H new ATOM 0 HG2 GLN A 54 71.042 -12.506 7.793 1.00 1.00 H new ATOM 0 HG3 GLN A 54 71.648 -14.130 7.536 1.00 1.00 H new ATOM 0 HE21 GLN A 54 70.936 -13.352 5.235 1.00 1.00 H new ATOM 0 HE22 GLN A 54 69.284 -13.777 4.776 1.00 1.00 H new ATOM 851 N ARG A 55 71.366 -17.073 10.581 1.00 1.00 N ATOM 852 CA ARG A 55 72.568 -17.726 11.121 1.00 1.00 C ATOM 853 C ARG A 55 73.731 -16.743 11.238 1.00 1.00 C ATOM 854 O ARG A 55 74.421 -16.451 10.261 1.00 1.00 O ATOM 855 CB ARG A 55 72.975 -18.915 10.235 1.00 1.00 C ATOM 856 CG ARG A 55 72.674 -18.595 8.772 1.00 1.00 C ATOM 857 CD ARG A 55 73.141 -19.747 7.883 1.00 1.00 C ATOM 858 NE ARG A 55 74.592 -19.872 7.947 1.00 1.00 N ATOM 859 CZ ARG A 55 75.380 -19.078 7.228 1.00 1.00 C ATOM 860 NH1 ARG A 55 74.854 -18.162 6.462 1.00 1.00 N ATOM 861 NH2 ARG A 55 76.676 -19.211 7.292 1.00 1.00 N ATOM 0 H ARG A 55 70.490 -17.432 10.960 1.00 1.00 H new ATOM 0 HA ARG A 55 72.327 -18.088 12.120 1.00 1.00 H new ATOM 0 HB2 ARG A 55 74.037 -19.127 10.360 1.00 1.00 H new ATOM 0 HB3 ARG A 55 72.433 -19.810 10.540 1.00 1.00 H new ATOM 0 HG2 ARG A 55 71.605 -18.431 8.639 1.00 1.00 H new ATOM 0 HG3 ARG A 55 73.176 -17.672 8.481 1.00 1.00 H new ATOM 0 HD2 ARG A 55 72.673 -20.678 8.205 1.00 1.00 H new ATOM 0 HD3 ARG A 55 72.828 -19.572 6.854 1.00 1.00 H new ATOM 0 HE ARG A 55 75.009 -20.579 8.552 1.00 1.00 H new ATOM 0 HH11 ARG A 55 73.841 -18.056 6.416 1.00 1.00 H new ATOM 0 HH12 ARG A 55 75.456 -17.552 5.910 1.00 1.00 H new ATOM 0 HH21 ARG A 55 77.086 -19.925 7.894 1.00 1.00 H new ATOM 0 HH22 ARG A 55 77.279 -18.601 6.740 1.00 1.00 H new ATOM 875 N ALA A 56 73.947 -16.261 12.451 1.00 1.00 N ATOM 876 CA ALA A 56 75.037 -15.319 12.719 1.00 1.00 C ATOM 877 C ALA A 56 74.697 -13.907 12.231 1.00 1.00 C ATOM 878 O ALA A 56 75.469 -13.294 11.500 1.00 1.00 O ATOM 879 CB ALA A 56 76.331 -15.809 12.052 1.00 1.00 C ATOM 0 H ALA A 56 73.387 -16.502 13.269 1.00 1.00 H new ATOM 0 HA ALA A 56 75.179 -15.273 13.799 1.00 1.00 H new ATOM 0 HB1 ALA A 56 77.136 -15.103 12.256 1.00 1.00 H new ATOM 0 HB2 ALA A 56 76.597 -16.788 12.450 1.00 1.00 H new ATOM 0 HB3 ALA A 56 76.179 -15.884 10.975 1.00 1.00 H new ATOM 885 N VAL A 57 73.540 -13.418 12.670 1.00 1.00 N ATOM 886 CA VAL A 57 73.048 -12.075 12.336 1.00 1.00 C ATOM 887 C VAL A 57 71.533 -12.036 12.568 1.00 1.00 C ATOM 888 O VAL A 57 70.868 -12.977 12.168 1.00 1.00 O ATOM 889 CB VAL A 57 73.410 -11.682 10.867 1.00 1.00 C ATOM 890 CG1 VAL A 57 72.307 -10.798 10.243 1.00 1.00 C ATOM 891 CG2 VAL A 57 74.759 -10.897 10.815 1.00 1.00 C ATOM 892 OXT VAL A 57 71.067 -11.071 13.148 1.00 1.00 O ATOM 0 H VAL A 57 72.908 -13.944 13.274 1.00 1.00 H new ATOM 0 HA VAL A 57 73.533 -11.342 12.981 1.00 1.00 H new ATOM 0 HB VAL A 57 73.502 -12.609 10.301 1.00 1.00 H new ATOM 0 HG11 VAL A 57 72.583 -10.539 9.221 1.00 1.00 H new ATOM 0 HG12 VAL A 57 71.364 -11.344 10.236 1.00 1.00 H new ATOM 0 HG13 VAL A 57 72.195 -9.887 10.831 1.00 1.00 H new ATOM 0 HG21 VAL A 57 74.988 -10.635 9.782 1.00 1.00 H new ATOM 0 HG22 VAL A 57 74.674 -9.987 11.409 1.00 1.00 H new ATOM 0 HG23 VAL A 57 75.558 -11.520 11.217 1.00 1.00 H new