USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 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 :FLIP amide:sc= -1.71 F(o=-3.4!,f=-1.7) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc=-0.00491 USER MOD Single : A 53 ASN : amide:sc= -5.83! C(o=-5.8!,f=-13!) USER MOD Single : A 54 GLN :FLIP amide:sc= -1.78 F(o=-3.5!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 38.959 -13.164 4.781 1.00 1.00 N ATOM 590 CA GLU A 39 38.961 -13.085 6.252 1.00 1.00 C ATOM 591 C GLU A 39 40.298 -13.574 6.839 1.00 1.00 C ATOM 592 O GLU A 39 40.340 -14.564 7.565 1.00 1.00 O ATOM 593 CB GLU A 39 37.779 -13.896 6.834 1.00 1.00 C ATOM 594 CG GLU A 39 37.978 -15.426 6.678 1.00 1.00 C ATOM 595 CD GLU A 39 38.826 -15.762 5.452 1.00 1.00 C ATOM 596 OE1 GLU A 39 38.306 -15.663 4.353 1.00 1.00 O ATOM 597 OE2 GLU A 39 39.981 -16.114 5.633 1.00 1.00 O ATOM 0 HA GLU A 39 38.841 -12.039 6.534 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.661 -13.654 7.890 1.00 1.00 H new ATOM 0 HB3 GLU A 39 36.857 -13.599 6.334 1.00 1.00 H new ATOM 0 HG2 GLU A 39 38.457 -15.824 7.572 1.00 1.00 H new ATOM 0 HG3 GLU A 39 37.006 -15.913 6.593 1.00 1.00 H new ATOM 604 N PRO A 40 41.394 -12.901 6.545 1.00 1.00 N ATOM 605 CA PRO A 40 42.744 -13.292 7.066 1.00 1.00 C ATOM 606 C PRO A 40 42.894 -13.048 8.575 1.00 1.00 C ATOM 607 O PRO A 40 44.011 -12.955 9.086 1.00 1.00 O ATOM 608 CB PRO A 40 43.733 -12.415 6.253 1.00 1.00 C ATOM 609 CG PRO A 40 42.917 -11.777 5.166 1.00 1.00 C ATOM 610 CD PRO A 40 41.490 -11.702 5.698 1.00 1.00 C ATOM 0 HA PRO A 40 42.924 -14.360 6.946 1.00 1.00 H new ATOM 0 HB2 PRO A 40 44.198 -11.660 6.887 1.00 1.00 H new ATOM 0 HB3 PRO A 40 44.538 -13.019 5.834 1.00 1.00 H new ATOM 0 HG2 PRO A 40 43.296 -10.784 4.926 1.00 1.00 H new ATOM 0 HG3 PRO A 40 42.961 -12.365 4.249 1.00 1.00 H new ATOM 0 HD2 PRO A 40 41.319 -10.789 6.268 1.00 1.00 H new ATOM 0 HD3 PRO A 40 40.757 -11.717 4.892 1.00 1.00 H new ATOM 618 N ILE A 41 41.767 -12.937 9.272 1.00 1.00 N ATOM 619 CA ILE A 41 41.765 -12.689 10.722 1.00 1.00 C ATOM 620 C ILE A 41 41.055 -13.822 11.470 1.00 1.00 C ATOM 621 O ILE A 41 40.664 -13.660 12.625 1.00 1.00 O ATOM 622 CB ILE A 41 41.058 -11.344 11.022 1.00 1.00 C ATOM 623 CG1 ILE A 41 41.398 -10.309 9.915 1.00 1.00 C ATOM 624 CG2 ILE A 41 41.519 -10.805 12.391 1.00 1.00 C ATOM 625 CD1 ILE A 41 40.327 -10.327 8.814 1.00 1.00 C ATOM 0 H ILE A 41 40.837 -13.014 8.860 1.00 1.00 H new ATOM 0 HA ILE A 41 42.799 -12.644 11.064 1.00 1.00 H new ATOM 0 HB ILE A 41 39.980 -11.507 11.042 1.00 1.00 H new ATOM 0 HG12 ILE A 41 41.464 -9.312 10.350 1.00 1.00 H new ATOM 0 HG13 ILE A 41 42.374 -10.535 9.485 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.019 -9.859 12.597 1.00 1.00 H new ATOM 0 HG22 ILE A 41 41.267 -11.525 13.169 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.598 -10.649 12.376 1.00 1.00 H new ATOM 0 HD11 ILE A 41 40.581 -9.596 8.047 1.00 1.00 H new ATOM 0 HD12 ILE A 41 40.281 -11.320 8.367 1.00 1.00 H new ATOM 0 HD13 ILE A 41 39.358 -10.078 9.245 1.00 1.00 H new ATOM 637 N ARG A 42 40.884 -14.966 10.807 1.00 1.00 N ATOM 638 CA ARG A 42 40.210 -16.119 11.423 1.00 1.00 C ATOM 639 C ARG A 42 41.091 -17.360 11.350 1.00 1.00 C ATOM 640 O ARG A 42 40.625 -18.473 11.589 1.00 1.00 O ATOM 641 CB ARG A 42 38.882 -16.404 10.707 1.00 1.00 C ATOM 642 CG ARG A 42 38.057 -15.116 10.559 1.00 1.00 C ATOM 643 CD ARG A 42 37.499 -14.679 11.917 1.00 1.00 C ATOM 644 NE ARG A 42 36.785 -15.781 12.555 1.00 1.00 N ATOM 645 CZ ARG A 42 36.216 -15.630 13.746 1.00 1.00 C ATOM 646 NH1 ARG A 42 36.299 -14.486 14.366 1.00 1.00 N ATOM 647 NH2 ARG A 42 35.574 -16.625 14.296 1.00 1.00 N ATOM 0 H ARG A 42 41.199 -15.123 9.850 1.00 1.00 H new ATOM 0 HA ARG A 42 40.018 -15.877 12.468 1.00 1.00 H new ATOM 0 HB2 ARG A 42 39.078 -16.831 9.724 1.00 1.00 H new ATOM 0 HB3 ARG A 42 38.312 -17.144 11.268 1.00 1.00 H new ATOM 0 HG2 ARG A 42 38.679 -14.324 10.143 1.00 1.00 H new ATOM 0 HG3 ARG A 42 37.238 -15.280 9.858 1.00 1.00 H new ATOM 0 HD2 ARG A 42 38.313 -14.344 12.560 1.00 1.00 H new ATOM 0 HD3 ARG A 42 36.827 -13.831 11.785 1.00 1.00 H new ATOM 0 HE ARG A 42 36.722 -16.681 12.079 1.00 1.00 H new ATOM 0 HH11 ARG A 42 36.800 -13.708 13.937 1.00 1.00 H new ATOM 0 HH12 ARG A 42 35.863 -14.369 15.280 1.00 1.00 H new ATOM 0 HH21 ARG A 42 35.509 -17.520 13.811 1.00 1.00 H new ATOM 0 HH22 ARG A 42 35.138 -16.507 15.210 1.00 1.00 H new ATOM 661 N LYS A 43 42.362 -17.163 11.011 1.00 1.00 N ATOM 662 CA LYS A 43 43.312 -18.276 10.894 1.00 1.00 C ATOM 663 C LYS A 43 44.540 -18.057 11.774 1.00 1.00 C ATOM 664 O LYS A 43 45.676 -18.208 11.327 1.00 1.00 O ATOM 665 CB LYS A 43 43.735 -18.435 9.436 1.00 1.00 C ATOM 666 CG LYS A 43 44.400 -17.140 8.935 1.00 1.00 C ATOM 667 CD LYS A 43 44.357 -17.075 7.400 1.00 1.00 C ATOM 668 CE LYS A 43 45.345 -18.081 6.804 1.00 1.00 C ATOM 669 NZ LYS A 43 45.261 -18.037 5.316 1.00 1.00 N ATOM 0 H LYS A 43 42.762 -16.246 10.812 1.00 1.00 H new ATOM 0 HA LYS A 43 42.817 -19.185 11.235 1.00 1.00 H new ATOM 0 HB2 LYS A 43 44.429 -19.270 9.339 1.00 1.00 H new ATOM 0 HB3 LYS A 43 42.866 -18.669 8.820 1.00 1.00 H new ATOM 0 HG2 LYS A 43 43.889 -16.275 9.356 1.00 1.00 H new ATOM 0 HG3 LYS A 43 45.434 -17.098 9.278 1.00 1.00 H new ATOM 0 HD2 LYS A 43 43.349 -17.291 7.047 1.00 1.00 H new ATOM 0 HD3 LYS A 43 44.604 -16.068 7.064 1.00 1.00 H new ATOM 0 HE2 LYS A 43 46.359 -17.847 7.129 1.00 1.00 H new ATOM 0 HE3 LYS A 43 45.119 -19.085 7.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 45.932 -18.720 4.910 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 44.295 -18.280 5.015 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 45.497 -17.080 4.983 1.00 1.00 H new ATOM 683 N GLY A 44 44.297 -17.718 13.032 1.00 1.00 N ATOM 684 CA GLY A 44 45.389 -17.496 13.984 1.00 1.00 C ATOM 685 C GLY A 44 46.158 -16.215 13.669 1.00 1.00 C ATOM 686 O GLY A 44 46.586 -15.504 14.577 1.00 1.00 O ATOM 0 H GLY A 44 43.363 -17.590 13.420 1.00 1.00 H new ATOM 0 HA2 GLY A 44 44.985 -17.439 14.995 1.00 1.00 H new ATOM 0 HA3 GLY A 44 46.071 -18.346 13.960 1.00 1.00 H new ATOM 690 N GLN A 45 46.327 -15.925 12.378 1.00 1.00 N ATOM 691 CA GLN A 45 47.053 -14.716 11.951 1.00 1.00 C ATOM 692 C GLN A 45 48.223 -14.422 12.881 1.00 1.00 C ATOM 693 O GLN A 45 48.146 -13.555 13.752 1.00 1.00 O ATOM 694 CB GLN A 45 46.098 -13.522 11.943 1.00 1.00 C ATOM 695 CG GLN A 45 46.790 -12.295 11.334 1.00 1.00 C ATOM 696 CD GLN A 45 47.101 -12.535 9.859 1.00 1.00 C ATOM 697 OE1 GLN A 45 46.402 -13.405 9.184 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 48.007 -11.910 9.308 1.00 1.00 N flip ATOM 0 H GLN A 45 45.977 -16.501 11.612 1.00 1.00 H new ATOM 0 HA GLN A 45 47.444 -14.888 10.948 1.00 1.00 H new ATOM 0 HB2 GLN A 45 45.204 -13.766 11.370 1.00 1.00 H new ATOM 0 HB3 GLN A 45 45.774 -13.299 12.960 1.00 1.00 H new ATOM 0 HG2 GLN A 45 46.150 -11.419 11.439 1.00 1.00 H new ATOM 0 HG3 GLN A 45 47.711 -12.083 11.876 1.00 1.00 H new ATOM 0 HE21 GLN A 45 48.553 -11.230 9.837 1.00 1.00 H new ATOM 0 HE22 GLN A 45 48.212 -12.072 8.322 1.00 1.00 H new ATOM 707 N ARG A 46 49.301 -15.154 12.678 1.00 1.00 N ATOM 708 CA ARG A 46 50.504 -14.988 13.482 1.00 1.00 C ATOM 709 C ARG A 46 51.629 -15.832 12.899 1.00 1.00 C ATOM 710 O ARG A 46 52.800 -15.650 13.231 1.00 1.00 O ATOM 711 CB ARG A 46 50.228 -15.396 14.932 1.00 1.00 C ATOM 712 CG ARG A 46 49.804 -16.866 14.990 1.00 1.00 C ATOM 713 CD ARG A 46 49.484 -17.243 16.436 1.00 1.00 C ATOM 714 NE ARG A 46 48.301 -16.513 16.891 1.00 1.00 N ATOM 715 CZ ARG A 46 48.135 -16.177 18.169 1.00 1.00 C ATOM 716 NH1 ARG A 46 49.030 -16.510 19.059 1.00 1.00 N ATOM 717 NH2 ARG A 46 47.071 -15.513 18.533 1.00 1.00 N ATOM 0 H ARG A 46 49.372 -15.875 11.960 1.00 1.00 H new ATOM 0 HA ARG A 46 50.804 -13.940 13.469 1.00 1.00 H new ATOM 0 HB2 ARG A 46 51.121 -15.242 15.538 1.00 1.00 H new ATOM 0 HB3 ARG A 46 49.444 -14.766 15.353 1.00 1.00 H new ATOM 0 HG2 ARG A 46 48.931 -17.030 14.358 1.00 1.00 H new ATOM 0 HG3 ARG A 46 50.601 -17.502 14.604 1.00 1.00 H new ATOM 0 HD2 ARG A 46 49.311 -18.317 16.511 1.00 1.00 H new ATOM 0 HD3 ARG A 46 50.334 -17.012 17.078 1.00 1.00 H new ATOM 0 HE ARG A 46 47.585 -16.255 16.212 1.00 1.00 H new ATOM 0 HH11 ARG A 46 49.861 -17.030 18.777 1.00 1.00 H new ATOM 0 HH12 ARG A 46 48.898 -16.250 20.037 1.00 1.00 H new ATOM 0 HH21 ARG A 46 46.370 -15.253 17.839 1.00 1.00 H new ATOM 0 HH22 ARG A 46 46.941 -15.254 19.511 1.00 1.00 H new ATOM 731 N ASP A 47 51.253 -16.757 12.022 1.00 1.00 N ATOM 732 CA ASP A 47 52.220 -17.637 11.382 1.00 1.00 C ATOM 733 C ASP A 47 53.046 -16.877 10.355 1.00 1.00 C ATOM 734 O ASP A 47 54.102 -17.345 9.930 1.00 1.00 O ATOM 735 CB ASP A 47 51.513 -18.816 10.705 1.00 1.00 C ATOM 736 CG ASP A 47 50.684 -19.585 11.730 1.00 1.00 C ATOM 737 OD1 ASP A 47 51.027 -19.531 12.899 1.00 1.00 O ATOM 738 OD2 ASP A 47 49.721 -20.217 11.329 1.00 1.00 O ATOM 0 H ASP A 47 50.286 -16.915 11.739 1.00 1.00 H new ATOM 0 HA ASP A 47 52.886 -18.019 12.156 1.00 1.00 H new ATOM 0 HB2 ASP A 47 50.870 -18.453 9.903 1.00 1.00 H new ATOM 0 HB3 ASP A 47 52.248 -19.479 10.249 1.00 1.00 H new ATOM 743 N LEU A 48 52.571 -15.701 9.953 1.00 1.00 N ATOM 744 CA LEU A 48 53.308 -14.910 8.971 1.00 1.00 C ATOM 745 C LEU A 48 54.511 -14.242 9.622 1.00 1.00 C ATOM 746 O LEU A 48 55.324 -13.612 8.945 1.00 1.00 O ATOM 747 CB LEU A 48 52.409 -13.841 8.343 1.00 1.00 C ATOM 748 CG LEU A 48 51.108 -14.470 7.835 1.00 1.00 C ATOM 749 CD1 LEU A 48 50.303 -13.407 7.085 1.00 1.00 C ATOM 750 CD2 LEU A 48 51.420 -15.638 6.887 1.00 1.00 C ATOM 0 H LEU A 48 51.701 -15.282 10.282 1.00 1.00 H new ATOM 0 HA LEU A 48 53.650 -15.586 8.187 1.00 1.00 H new ATOM 0 HB2 LEU A 48 52.184 -13.068 9.078 1.00 1.00 H new ATOM 0 HB3 LEU A 48 52.932 -13.355 7.519 1.00 1.00 H new ATOM 0 HG LEU A 48 50.534 -14.847 8.681 1.00 1.00 H new ATOM 0 HD11 LEU A 48 49.374 -13.845 6.719 1.00 1.00 H new ATOM 0 HD12 LEU A 48 50.074 -12.581 7.759 1.00 1.00 H new ATOM 0 HD13 LEU A 48 50.886 -13.036 6.242 1.00 1.00 H new ATOM 0 HD21 LEU A 48 50.488 -16.078 6.532 1.00 1.00 H new ATOM 0 HD22 LEU A 48 51.996 -15.273 6.037 1.00 1.00 H new ATOM 0 HD23 LEU A 48 51.998 -16.394 7.419 1.00 1.00 H new ATOM 762 N TYR A 49 54.631 -14.400 10.941 1.00 1.00 N ATOM 763 CA TYR A 49 55.761 -13.822 11.686 1.00 1.00 C ATOM 764 C TYR A 49 56.701 -14.933 12.162 1.00 1.00 C ATOM 765 O TYR A 49 57.800 -14.658 12.642 1.00 1.00 O ATOM 766 CB TYR A 49 55.246 -12.993 12.900 1.00 1.00 C ATOM 767 CG TYR A 49 55.488 -11.510 12.677 1.00 1.00 C ATOM 768 CD1 TYR A 49 54.759 -10.821 11.701 1.00 1.00 C ATOM 769 CD2 TYR A 49 56.442 -10.831 13.447 1.00 1.00 C ATOM 770 CE1 TYR A 49 54.983 -9.454 11.494 1.00 1.00 C ATOM 771 CE2 TYR A 49 56.666 -9.465 13.240 1.00 1.00 C ATOM 772 CZ TYR A 49 55.936 -8.776 12.264 1.00 1.00 C ATOM 773 OH TYR A 49 56.157 -7.429 12.060 1.00 1.00 O ATOM 0 H TYR A 49 53.967 -14.919 11.516 1.00 1.00 H new ATOM 0 HA TYR A 49 56.312 -13.156 11.022 1.00 1.00 H new ATOM 0 HB2 TYR A 49 54.181 -13.175 13.046 1.00 1.00 H new ATOM 0 HB3 TYR A 49 55.752 -13.317 13.809 1.00 1.00 H new ATOM 0 HD1 TYR A 49 54.024 -11.344 11.107 1.00 1.00 H new ATOM 0 HD2 TYR A 49 57.005 -11.362 14.201 1.00 1.00 H new ATOM 0 HE1 TYR A 49 54.421 -8.923 10.740 1.00 1.00 H new ATOM 0 HE2 TYR A 49 57.402 -8.942 13.833 1.00 1.00 H new ATOM 0 HH TYR A 49 56.849 -7.114 12.678 1.00 1.00 H new ATOM 783 N SER A 50 56.259 -16.182 12.040 1.00 1.00 N ATOM 784 CA SER A 50 57.072 -17.313 12.479 1.00 1.00 C ATOM 785 C SER A 50 58.365 -17.427 11.682 1.00 1.00 C ATOM 786 O SER A 50 59.449 -17.531 12.258 1.00 1.00 O ATOM 787 CB SER A 50 56.274 -18.610 12.344 1.00 1.00 C ATOM 788 OG SER A 50 55.144 -18.559 13.205 1.00 1.00 O ATOM 0 H SER A 50 55.353 -16.435 11.646 1.00 1.00 H new ATOM 0 HA SER A 50 57.335 -17.143 13.523 1.00 1.00 H new ATOM 0 HB2 SER A 50 55.953 -18.747 11.311 1.00 1.00 H new ATOM 0 HB3 SER A 50 56.901 -19.464 12.599 1.00 1.00 H new ATOM 0 HG SER A 50 54.630 -19.389 13.119 1.00 1.00 H new ATOM 794 N GLY A 51 58.250 -17.409 10.363 1.00 1.00 N ATOM 795 CA GLY A 51 59.437 -17.517 9.511 1.00 1.00 C ATOM 796 C GLY A 51 60.330 -16.296 9.673 1.00 1.00 C ATOM 797 O GLY A 51 61.557 -16.384 9.597 1.00 1.00 O ATOM 0 H GLY A 51 57.366 -17.322 9.861 1.00 1.00 H new ATOM 0 HA2 GLY A 51 59.994 -18.418 9.768 1.00 1.00 H new ATOM 0 HA3 GLY A 51 59.134 -17.616 8.469 1.00 1.00 H new ATOM 801 N LEU A 52 59.696 -15.158 9.882 1.00 1.00 N ATOM 802 CA LEU A 52 60.423 -13.897 10.039 1.00 1.00 C ATOM 803 C LEU A 52 61.201 -13.860 11.356 1.00 1.00 C ATOM 804 O LEU A 52 62.292 -13.295 11.421 1.00 1.00 O ATOM 805 CB LEU A 52 59.464 -12.693 9.952 1.00 1.00 C ATOM 806 CG LEU A 52 59.103 -12.390 8.479 1.00 1.00 C ATOM 807 CD1 LEU A 52 60.283 -11.723 7.749 1.00 1.00 C ATOM 808 CD2 LEU A 52 58.722 -13.688 7.752 1.00 1.00 C ATOM 0 H LEU A 52 58.682 -15.073 9.948 1.00 1.00 H new ATOM 0 HA LEU A 52 61.140 -13.831 9.220 1.00 1.00 H new ATOM 0 HB2 LEU A 52 58.557 -12.902 10.519 1.00 1.00 H new ATOM 0 HB3 LEU A 52 59.929 -11.818 10.406 1.00 1.00 H new ATOM 0 HG LEU A 52 58.255 -11.705 8.473 1.00 1.00 H new ATOM 0 HD11 LEU A 52 60.004 -11.520 6.715 1.00 1.00 H new ATOM 0 HD12 LEU A 52 60.536 -10.787 8.247 1.00 1.00 H new ATOM 0 HD13 LEU A 52 61.146 -12.389 7.768 1.00 1.00 H new ATOM 0 HD21 LEU A 52 58.470 -13.464 6.716 1.00 1.00 H new ATOM 0 HD22 LEU A 52 59.563 -14.381 7.779 1.00 1.00 H new ATOM 0 HD23 LEU A 52 57.862 -14.142 8.245 1.00 1.00 H new ATOM 820 N ASN A 53 60.632 -14.455 12.403 1.00 1.00 N ATOM 821 CA ASN A 53 61.279 -14.478 13.724 1.00 1.00 C ATOM 822 C ASN A 53 61.491 -15.911 14.199 1.00 1.00 C ATOM 823 O ASN A 53 60.934 -16.331 15.214 1.00 1.00 O ATOM 824 CB ASN A 53 60.437 -13.699 14.744 1.00 1.00 C ATOM 825 CG ASN A 53 59.069 -14.345 14.944 1.00 1.00 C ATOM 826 OD1 ASN A 53 58.855 -15.494 14.560 1.00 1.00 O ATOM 827 ND2 ASN A 53 58.120 -13.662 15.531 1.00 1.00 N ATOM 0 H ASN A 53 59.728 -14.927 12.368 1.00 1.00 H new ATOM 0 HA ASN A 53 62.254 -13.999 13.634 1.00 1.00 H new ATOM 0 HB2 ASN A 53 60.964 -13.657 15.697 1.00 1.00 H new ATOM 0 HB3 ASN A 53 60.310 -12.671 14.404 1.00 1.00 H new ATOM 0 HD21 ASN A 53 57.201 -14.082 15.671 1.00 1.00 H new ATOM 0 HD22 ASN A 53 58.299 -12.709 15.849 1.00 1.00 H new ATOM 834 N GLN A 54 62.317 -16.659 13.465 1.00 1.00 N ATOM 835 CA GLN A 54 62.605 -18.052 13.837 1.00 1.00 C ATOM 836 C GLN A 54 63.295 -18.122 15.200 1.00 1.00 C ATOM 837 O GLN A 54 63.874 -19.151 15.551 1.00 1.00 O ATOM 838 CB GLN A 54 63.499 -18.744 12.793 1.00 1.00 C ATOM 839 CG GLN A 54 62.775 -18.807 11.443 1.00 1.00 C ATOM 840 CD GLN A 54 61.756 -19.944 11.449 1.00 1.00 C ATOM 841 OE1 GLN A 54 61.485 -20.561 12.566 1.00 1.00 O flip ATOM 842 NE2 GLN A 54 61.200 -20.287 10.406 1.00 1.00 N flip ATOM 0 H GLN A 54 62.793 -16.334 12.623 1.00 1.00 H new ATOM 0 HA GLN A 54 61.647 -18.570 13.883 1.00 1.00 H new ATOM 0 HB2 GLN A 54 64.437 -18.199 12.687 1.00 1.00 H new ATOM 0 HB3 GLN A 54 63.751 -19.750 13.127 1.00 1.00 H new ATOM 0 HG2 GLN A 54 62.274 -17.860 11.245 1.00 1.00 H new ATOM 0 HG3 GLN A 54 63.497 -18.959 10.641 1.00 1.00 H new ATOM 0 HE21 GLN A 54 61.412 -19.805 9.533 1.00 1.00 H new ATOM 0 HE22 GLN A 54 60.527 -21.054 10.415 1.00 1.00 H new ATOM 851 N ARG A 55 63.232 -17.025 15.954 1.00 1.00 N ATOM 852 CA ARG A 55 63.850 -16.952 17.279 1.00 1.00 C ATOM 853 C ARG A 55 65.300 -16.510 17.160 1.00 1.00 C ATOM 854 O ARG A 55 66.088 -17.100 16.419 1.00 1.00 O ATOM 855 CB ARG A 55 63.771 -18.308 18.004 1.00 1.00 C ATOM 856 CG ARG A 55 63.742 -18.102 19.525 1.00 1.00 C ATOM 857 CD ARG A 55 63.654 -19.461 20.224 1.00 1.00 C ATOM 858 NE ARG A 55 62.388 -20.113 19.904 1.00 1.00 N ATOM 859 CZ ARG A 55 61.244 -19.693 20.435 1.00 1.00 C ATOM 860 NH1 ARG A 55 61.236 -18.679 21.255 1.00 1.00 N ATOM 861 NH2 ARG A 55 60.126 -20.296 20.134 1.00 1.00 N ATOM 0 H ARG A 55 62.756 -16.169 15.668 1.00 1.00 H new ATOM 0 HA ARG A 55 63.299 -16.218 17.867 1.00 1.00 H new ATOM 0 HB2 ARG A 55 62.877 -18.846 17.687 1.00 1.00 H new ATOM 0 HB3 ARG A 55 64.628 -18.924 17.731 1.00 1.00 H new ATOM 0 HG2 ARG A 55 64.638 -17.573 19.848 1.00 1.00 H new ATOM 0 HG3 ARG A 55 62.889 -17.483 19.802 1.00 1.00 H new ATOM 0 HD2 ARG A 55 64.486 -20.093 19.912 1.00 1.00 H new ATOM 0 HD3 ARG A 55 63.741 -19.329 21.303 1.00 1.00 H new ATOM 0 HE ARG A 55 62.381 -20.905 19.261 1.00 1.00 H new ATOM 0 HH11 ARG A 55 62.109 -18.206 21.490 1.00 1.00 H new ATOM 0 HH12 ARG A 55 60.357 -18.359 21.661 1.00 1.00 H new ATOM 0 HH21 ARG A 55 60.131 -21.089 19.492 1.00 1.00 H new ATOM 0 HH22 ARG A 55 59.248 -19.975 20.541 1.00 1.00 H new ATOM 875 N ALA A 56 65.628 -15.467 17.898 1.00 1.00 N ATOM 876 CA ALA A 56 66.986 -14.916 17.897 1.00 1.00 C ATOM 877 C ALA A 56 67.282 -14.210 16.579 1.00 1.00 C ATOM 878 O ALA A 56 68.193 -14.594 15.847 1.00 1.00 O ATOM 879 CB ALA A 56 68.009 -16.034 18.124 1.00 1.00 C ATOM 0 H ALA A 56 64.976 -14.977 18.511 1.00 1.00 H new ATOM 0 HA ALA A 56 67.059 -14.190 18.706 1.00 1.00 H new ATOM 0 HB1 ALA A 56 69.014 -15.613 18.121 1.00 1.00 H new ATOM 0 HB2 ALA A 56 67.818 -16.512 19.085 1.00 1.00 H new ATOM 0 HB3 ALA A 56 67.923 -16.773 17.328 1.00 1.00 H new ATOM 885 N VAL A 57 66.503 -13.172 16.287 1.00 1.00 N ATOM 886 CA VAL A 57 66.674 -12.399 15.057 1.00 1.00 C ATOM 887 C VAL A 57 67.040 -10.954 15.394 1.00 1.00 C ATOM 888 O VAL A 57 68.215 -10.691 15.588 1.00 1.00 O ATOM 889 CB VAL A 57 65.367 -12.436 14.252 1.00 1.00 C ATOM 890 CG1 VAL A 57 65.302 -13.721 13.416 1.00 1.00 C ATOM 891 CG2 VAL A 57 64.177 -12.398 15.217 1.00 1.00 C ATOM 892 OXT VAL A 57 66.138 -10.133 15.452 1.00 1.00 O ATOM 0 H VAL A 57 65.745 -12.845 16.886 1.00 1.00 H new ATOM 0 HA VAL A 57 67.479 -12.833 14.464 1.00 1.00 H new ATOM 0 HB VAL A 57 65.332 -11.574 13.586 1.00 1.00 H new ATOM 0 HG11 VAL A 57 64.372 -13.739 12.848 1.00 1.00 H new ATOM 0 HG12 VAL A 57 66.147 -13.751 12.729 1.00 1.00 H new ATOM 0 HG13 VAL A 57 65.341 -14.587 14.077 1.00 1.00 H new ATOM 0 HG21 VAL A 57 63.247 -12.424 14.649 1.00 1.00 H new ATOM 0 HG22 VAL A 57 64.220 -13.260 15.882 1.00 1.00 H new ATOM 0 HG23 VAL A 57 64.216 -11.482 15.807 1.00 1.00 H new