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 :FLIP amide:sc= -0.448 F(o=-1.4,f=-0.45) 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 : amide:sc= 0.544 K(o=0.54,f=-3!) USER MOD Single : A 54 GLN : amide:sc= -0.0126 K(o=-0.013,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 39.678 -13.781 8.581 1.00 1.00 N ATOM 590 CA GLU A 39 40.074 -14.157 9.946 1.00 1.00 C ATOM 591 C GLU A 39 41.600 -14.254 10.068 1.00 1.00 C ATOM 592 O GLU A 39 42.129 -15.264 10.532 1.00 1.00 O ATOM 593 CB GLU A 39 39.442 -15.504 10.331 1.00 1.00 C ATOM 594 CG GLU A 39 39.406 -15.646 11.858 1.00 1.00 C ATOM 595 CD GLU A 39 38.370 -14.694 12.447 1.00 1.00 C ATOM 596 OE1 GLU A 39 37.411 -14.392 11.755 1.00 1.00 O ATOM 597 OE2 GLU A 39 38.550 -14.281 13.581 1.00 1.00 O ATOM 0 HA GLU A 39 39.718 -13.382 10.624 1.00 1.00 H new ATOM 0 HB2 GLU A 39 38.432 -15.570 9.927 1.00 1.00 H new ATOM 0 HB3 GLU A 39 40.014 -16.322 9.894 1.00 1.00 H new ATOM 0 HG2 GLU A 39 39.164 -16.673 12.130 1.00 1.00 H new ATOM 0 HG3 GLU A 39 40.390 -15.429 12.275 1.00 1.00 H new ATOM 604 N PRO A 40 42.308 -13.226 9.669 1.00 1.00 N ATOM 605 CA PRO A 40 43.806 -13.187 9.742 1.00 1.00 C ATOM 606 C PRO A 40 44.324 -13.155 11.181 1.00 1.00 C ATOM 607 O PRO A 40 45.432 -12.688 11.444 1.00 1.00 O ATOM 608 CB PRO A 40 44.174 -11.896 8.988 1.00 1.00 C ATOM 609 CG PRO A 40 42.957 -11.031 9.080 1.00 1.00 C ATOM 610 CD PRO A 40 41.759 -11.984 9.099 1.00 1.00 C ATOM 0 HA PRO A 40 44.257 -14.081 9.311 1.00 1.00 H new ATOM 0 HB2 PRO A 40 45.039 -11.409 9.439 1.00 1.00 H new ATOM 0 HB3 PRO A 40 44.431 -12.105 7.950 1.00 1.00 H new ATOM 0 HG2 PRO A 40 42.982 -10.418 9.981 1.00 1.00 H new ATOM 0 HG3 PRO A 40 42.899 -10.349 8.232 1.00 1.00 H new ATOM 0 HD2 PRO A 40 40.944 -11.591 9.707 1.00 1.00 H new ATOM 0 HD3 PRO A 40 41.360 -12.145 8.098 1.00 1.00 H new ATOM 618 N ILE A 41 43.509 -13.648 12.104 1.00 1.00 N ATOM 619 CA ILE A 41 43.872 -13.679 13.523 1.00 1.00 C ATOM 620 C ILE A 41 44.410 -15.051 13.920 1.00 1.00 C ATOM 621 O ILE A 41 44.772 -15.275 15.075 1.00 1.00 O ATOM 622 CB ILE A 41 42.643 -13.334 14.382 1.00 1.00 C ATOM 623 CG1 ILE A 41 42.065 -11.940 13.963 1.00 1.00 C ATOM 624 CG2 ILE A 41 43.042 -13.320 15.874 1.00 1.00 C ATOM 625 CD1 ILE A 41 40.644 -12.093 13.400 1.00 1.00 C ATOM 0 H ILE A 41 42.588 -14.034 11.899 1.00 1.00 H new ATOM 0 HA ILE A 41 44.656 -12.941 13.693 1.00 1.00 H new ATOM 0 HB ILE A 41 41.873 -14.089 14.225 1.00 1.00 H new ATOM 0 HG12 ILE A 41 42.051 -11.272 14.824 1.00 1.00 H new ATOM 0 HG13 ILE A 41 42.712 -11.482 13.215 1.00 1.00 H new ATOM 0 HG21 ILE A 41 42.171 -13.075 16.481 1.00 1.00 H new ATOM 0 HG22 ILE A 41 43.419 -14.302 16.159 1.00 1.00 H new ATOM 0 HG23 ILE A 41 43.818 -12.572 16.036 1.00 1.00 H new ATOM 0 HD11 ILE A 41 40.259 -11.114 13.114 1.00 1.00 H new ATOM 0 HD12 ILE A 41 40.667 -12.743 12.526 1.00 1.00 H new ATOM 0 HD13 ILE A 41 39.997 -12.530 14.160 1.00 1.00 H new ATOM 637 N ARG A 42 44.468 -15.961 12.956 1.00 1.00 N ATOM 638 CA ARG A 42 44.972 -17.311 13.214 1.00 1.00 C ATOM 639 C ARG A 42 46.495 -17.344 13.110 1.00 1.00 C ATOM 640 O ARG A 42 47.045 -17.607 12.041 1.00 1.00 O ATOM 641 CB ARG A 42 44.382 -18.297 12.196 1.00 1.00 C ATOM 642 CG ARG A 42 44.581 -17.762 10.749 1.00 1.00 C ATOM 643 CD ARG A 42 45.231 -18.832 9.863 1.00 1.00 C ATOM 644 NE ARG A 42 45.496 -18.290 8.535 1.00 1.00 N ATOM 645 CZ ARG A 42 46.519 -17.469 8.323 1.00 1.00 C ATOM 646 NH1 ARG A 42 47.288 -17.115 9.318 1.00 1.00 N ATOM 647 NH2 ARG A 42 46.753 -17.009 7.125 1.00 1.00 N ATOM 0 H ARG A 42 44.175 -15.794 11.993 1.00 1.00 H new ATOM 0 HA ARG A 42 44.673 -17.598 14.222 1.00 1.00 H new ATOM 0 HB2 ARG A 42 44.863 -19.270 12.301 1.00 1.00 H new ATOM 0 HB3 ARG A 42 43.320 -18.443 12.394 1.00 1.00 H new ATOM 0 HG2 ARG A 42 43.619 -17.469 10.328 1.00 1.00 H new ATOM 0 HG3 ARG A 42 45.206 -16.869 10.768 1.00 1.00 H new ATOM 0 HD2 ARG A 42 46.161 -19.175 10.317 1.00 1.00 H new ATOM 0 HD3 ARG A 42 44.575 -19.699 9.786 1.00 1.00 H new ATOM 0 HE ARG A 42 44.887 -18.545 7.758 1.00 1.00 H new ATOM 0 HH11 ARG A 42 47.103 -17.469 10.257 1.00 1.00 H new ATOM 0 HH12 ARG A 42 48.074 -16.485 9.156 1.00 1.00 H new ATOM 0 HH21 ARG A 42 46.150 -17.279 6.348 1.00 1.00 H new ATOM 0 HH22 ARG A 42 47.539 -16.379 6.965 1.00 1.00 H new ATOM 661 N LYS A 43 47.175 -17.079 14.224 1.00 1.00 N ATOM 662 CA LYS A 43 48.636 -17.085 14.232 1.00 1.00 C ATOM 663 C LYS A 43 49.168 -16.940 15.663 1.00 1.00 C ATOM 664 O LYS A 43 48.810 -15.995 16.366 1.00 1.00 O ATOM 665 CB LYS A 43 49.162 -15.930 13.372 1.00 1.00 C ATOM 666 CG LYS A 43 50.693 -16.001 13.283 1.00 1.00 C ATOM 667 CD LYS A 43 51.231 -14.852 12.414 1.00 1.00 C ATOM 668 CE LYS A 43 51.052 -15.175 10.925 1.00 1.00 C ATOM 669 NZ LYS A 43 51.777 -14.156 10.114 1.00 1.00 N ATOM 0 H LYS A 43 46.744 -16.860 15.122 1.00 1.00 H new ATOM 0 HA LYS A 43 48.981 -18.035 13.823 1.00 1.00 H new ATOM 0 HB2 LYS A 43 48.728 -15.982 12.373 1.00 1.00 H new ATOM 0 HB3 LYS A 43 48.858 -14.976 13.803 1.00 1.00 H new ATOM 0 HG2 LYS A 43 51.125 -15.944 14.282 1.00 1.00 H new ATOM 0 HG3 LYS A 43 50.995 -16.959 12.859 1.00 1.00 H new ATOM 0 HD2 LYS A 43 50.707 -13.928 12.657 1.00 1.00 H new ATOM 0 HD3 LYS A 43 52.286 -14.687 12.632 1.00 1.00 H new ATOM 0 HE2 LYS A 43 51.436 -16.172 10.708 1.00 1.00 H new ATOM 0 HE3 LYS A 43 49.993 -15.178 10.666 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 51.660 -14.369 9.103 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 51.390 -13.212 10.316 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 52.788 -14.175 10.357 1.00 1.00 H new ATOM 683 N GLY A 44 50.023 -17.870 16.094 1.00 1.00 N ATOM 684 CA GLY A 44 50.583 -17.800 17.449 1.00 1.00 C ATOM 685 C GLY A 44 51.428 -16.547 17.629 1.00 1.00 C ATOM 686 O GLY A 44 51.279 -15.818 18.609 1.00 1.00 O ATOM 0 H GLY A 44 50.339 -18.666 15.539 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.775 -17.805 18.180 1.00 1.00 H new ATOM 0 HA3 GLY A 44 51.192 -18.684 17.640 1.00 1.00 H new ATOM 690 N GLN A 45 52.318 -16.307 16.677 1.00 1.00 N ATOM 691 CA GLN A 45 53.194 -15.140 16.742 1.00 1.00 C ATOM 692 C GLN A 45 53.933 -15.116 18.072 1.00 1.00 C ATOM 693 O GLN A 45 53.540 -14.415 19.006 1.00 1.00 O ATOM 694 CB GLN A 45 52.374 -13.859 16.598 1.00 1.00 C ATOM 695 CG GLN A 45 53.306 -12.675 16.333 1.00 1.00 C ATOM 696 CD GLN A 45 53.801 -12.713 14.890 1.00 1.00 C ATOM 697 OE1 GLN A 45 54.804 -13.485 14.579 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 53.246 -12.038 14.023 1.00 1.00 N flip ATOM 0 H GLN A 45 52.454 -16.897 15.856 1.00 1.00 H new ATOM 0 HA GLN A 45 53.915 -15.201 15.927 1.00 1.00 H new ATOM 0 HB2 GLN A 45 51.661 -13.963 15.780 1.00 1.00 H new ATOM 0 HB3 GLN A 45 51.796 -13.683 17.505 1.00 1.00 H new ATOM 0 HG2 GLN A 45 52.781 -11.739 16.521 1.00 1.00 H new ATOM 0 HG3 GLN A 45 54.153 -12.708 17.018 1.00 1.00 H new ATOM 0 HE21 GLN A 45 52.461 -11.435 14.271 1.00 1.00 H new ATOM 0 HE22 GLN A 45 53.571 -12.082 13.057 1.00 1.00 H new ATOM 707 N ARG A 46 55.003 -15.891 18.153 1.00 1.00 N ATOM 708 CA ARG A 46 55.795 -15.960 19.375 1.00 1.00 C ATOM 709 C ARG A 46 57.099 -16.719 19.137 1.00 1.00 C ATOM 710 O ARG A 46 58.095 -16.486 19.819 1.00 1.00 O ATOM 711 CB ARG A 46 54.987 -16.626 20.509 1.00 1.00 C ATOM 712 CG ARG A 46 54.189 -17.847 19.989 1.00 1.00 C ATOM 713 CD ARG A 46 55.085 -19.108 19.882 1.00 1.00 C ATOM 714 NE ARG A 46 55.077 -19.613 18.510 1.00 1.00 N ATOM 715 CZ ARG A 46 54.123 -20.432 18.073 1.00 1.00 C ATOM 716 NH1 ARG A 46 53.147 -20.782 18.862 1.00 1.00 N ATOM 717 NH2 ARG A 46 54.163 -20.881 16.850 1.00 1.00 N ATOM 0 H ARG A 46 55.343 -16.479 17.392 1.00 1.00 H new ATOM 0 HA ARG A 46 56.041 -14.941 19.675 1.00 1.00 H new ATOM 0 HB2 ARG A 46 55.663 -16.942 21.303 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.301 -15.900 20.945 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.353 -18.049 20.659 1.00 1.00 H new ATOM 0 HG3 ARG A 46 53.765 -17.617 19.012 1.00 1.00 H new ATOM 0 HD2 ARG A 46 56.104 -18.866 20.183 1.00 1.00 H new ATOM 0 HD3 ARG A 46 54.725 -19.879 20.564 1.00 1.00 H new ATOM 0 HE ARG A 46 55.821 -19.331 17.872 1.00 1.00 H new ATOM 0 HH11 ARG A 46 53.112 -20.428 19.818 1.00 1.00 H new ATOM 0 HH12 ARG A 46 52.418 -21.410 18.524 1.00 1.00 H new ATOM 0 HH21 ARG A 46 54.924 -20.605 16.230 1.00 1.00 H new ATOM 0 HH22 ARG A 46 53.433 -21.509 16.513 1.00 1.00 H new ATOM 731 N ASP A 47 57.086 -17.624 18.164 1.00 1.00 N ATOM 732 CA ASP A 47 58.272 -18.411 17.837 1.00 1.00 C ATOM 733 C ASP A 47 59.086 -17.724 16.749 1.00 1.00 C ATOM 734 O ASP A 47 60.145 -18.209 16.349 1.00 1.00 O ATOM 735 CB ASP A 47 57.853 -19.799 17.354 1.00 1.00 C ATOM 736 CG ASP A 47 56.890 -19.668 16.180 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.523 -18.548 15.864 1.00 1.00 O ATOM 738 OD2 ASP A 47 56.531 -20.688 15.617 1.00 1.00 O ATOM 0 H ASP A 47 56.270 -17.831 17.589 1.00 1.00 H new ATOM 0 HA ASP A 47 58.885 -18.502 18.734 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.731 -20.370 17.054 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.378 -20.349 18.166 1.00 1.00 H new ATOM 743 N LEU A 48 58.587 -16.588 16.278 1.00 1.00 N ATOM 744 CA LEU A 48 59.282 -15.835 15.242 1.00 1.00 C ATOM 745 C LEU A 48 60.624 -15.341 15.770 1.00 1.00 C ATOM 746 O LEU A 48 61.600 -15.249 15.025 1.00 1.00 O ATOM 747 CB LEU A 48 58.428 -14.645 14.760 1.00 1.00 C ATOM 748 CG LEU A 48 58.911 -14.166 13.373 1.00 1.00 C ATOM 749 CD1 LEU A 48 58.243 -14.987 12.261 1.00 1.00 C ATOM 750 CD2 LEU A 48 58.553 -12.686 13.186 1.00 1.00 C ATOM 0 H LEU A 48 57.711 -16.171 16.594 1.00 1.00 H new ATOM 0 HA LEU A 48 59.454 -16.496 14.392 1.00 1.00 H new ATOM 0 HB2 LEU A 48 57.380 -14.939 14.706 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.493 -13.827 15.478 1.00 1.00 H new ATOM 0 HG LEU A 48 59.991 -14.298 13.316 1.00 1.00 H new ATOM 0 HD11 LEU A 48 58.594 -14.637 11.290 1.00 1.00 H new ATOM 0 HD12 LEU A 48 58.499 -16.040 12.382 1.00 1.00 H new ATOM 0 HD13 LEU A 48 57.161 -14.868 12.321 1.00 1.00 H new ATOM 0 HD21 LEU A 48 58.895 -12.350 12.207 1.00 1.00 H new ATOM 0 HD22 LEU A 48 57.472 -12.561 13.256 1.00 1.00 H new ATOM 0 HD23 LEU A 48 59.037 -12.094 13.962 1.00 1.00 H new ATOM 762 N TYR A 49 60.660 -15.012 17.059 1.00 1.00 N ATOM 763 CA TYR A 49 61.893 -14.512 17.668 1.00 1.00 C ATOM 764 C TYR A 49 62.982 -15.589 17.641 1.00 1.00 C ATOM 765 O TYR A 49 64.139 -15.301 17.328 1.00 1.00 O ATOM 766 CB TYR A 49 61.641 -14.029 19.124 1.00 1.00 C ATOM 767 CG TYR A 49 62.597 -12.911 19.483 1.00 1.00 C ATOM 768 CD1 TYR A 49 63.887 -13.203 19.942 1.00 1.00 C ATOM 769 CD2 TYR A 49 62.183 -11.579 19.359 1.00 1.00 C ATOM 770 CE1 TYR A 49 64.761 -12.161 20.277 1.00 1.00 C ATOM 771 CE2 TYR A 49 63.056 -10.539 19.695 1.00 1.00 C ATOM 772 CZ TYR A 49 64.345 -10.829 20.153 1.00 1.00 C ATOM 773 OH TYR A 49 65.207 -9.802 20.484 1.00 1.00 O ATOM 0 H TYR A 49 59.865 -15.080 17.694 1.00 1.00 H new ATOM 0 HA TYR A 49 62.235 -13.658 17.083 1.00 1.00 H new ATOM 0 HB2 TYR A 49 60.612 -13.683 19.226 1.00 1.00 H new ATOM 0 HB3 TYR A 49 61.768 -14.861 19.817 1.00 1.00 H new ATOM 0 HD1 TYR A 49 64.208 -14.230 20.038 1.00 1.00 H new ATOM 0 HD2 TYR A 49 61.188 -11.354 19.003 1.00 1.00 H new ATOM 0 HE1 TYR A 49 65.756 -12.385 20.631 1.00 1.00 H new ATOM 0 HE2 TYR A 49 62.735 -9.512 19.601 1.00 1.00 H new ATOM 0 HH TYR A 49 64.761 -8.941 20.339 1.00 1.00 H new ATOM 783 N SER A 50 62.610 -16.826 17.971 1.00 1.00 N ATOM 784 CA SER A 50 63.568 -17.926 17.979 1.00 1.00 C ATOM 785 C SER A 50 64.093 -18.200 16.575 1.00 1.00 C ATOM 786 O SER A 50 65.286 -18.423 16.384 1.00 1.00 O ATOM 787 CB SER A 50 62.905 -19.188 18.528 1.00 1.00 C ATOM 788 OG SER A 50 63.861 -20.239 18.580 1.00 1.00 O ATOM 0 H SER A 50 61.660 -17.088 18.234 1.00 1.00 H new ATOM 0 HA SER A 50 64.406 -17.643 18.616 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.503 -18.997 19.523 1.00 1.00 H new ATOM 0 HB3 SER A 50 62.066 -19.476 17.895 1.00 1.00 H new ATOM 0 HG SER A 50 63.438 -21.049 18.933 1.00 1.00 H new ATOM 794 N GLY A 51 63.191 -18.186 15.601 1.00 1.00 N ATOM 795 CA GLY A 51 63.572 -18.444 14.210 1.00 1.00 C ATOM 796 C GLY A 51 64.281 -17.237 13.605 1.00 1.00 C ATOM 797 O GLY A 51 64.656 -17.247 12.430 1.00 1.00 O ATOM 0 H GLY A 51 62.198 -18.001 15.742 1.00 1.00 H new ATOM 0 HA2 GLY A 51 64.226 -19.315 14.164 1.00 1.00 H new ATOM 0 HA3 GLY A 51 62.684 -18.680 13.624 1.00 1.00 H new ATOM 801 N LEU A 52 64.451 -16.190 14.410 1.00 1.00 N ATOM 802 CA LEU A 52 65.110 -14.968 13.934 1.00 1.00 C ATOM 803 C LEU A 52 66.632 -15.136 13.947 1.00 1.00 C ATOM 804 O LEU A 52 67.358 -14.322 13.377 1.00 1.00 O ATOM 805 CB LEU A 52 64.687 -13.744 14.797 1.00 1.00 C ATOM 806 CG LEU A 52 64.344 -12.524 13.912 1.00 1.00 C ATOM 807 CD1 LEU A 52 65.575 -12.109 13.093 1.00 1.00 C ATOM 808 CD2 LEU A 52 63.160 -12.853 12.968 1.00 1.00 C ATOM 0 H LEU A 52 64.147 -16.159 15.383 1.00 1.00 H new ATOM 0 HA LEU A 52 64.794 -14.788 12.907 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.823 -14.008 15.407 1.00 1.00 H new ATOM 0 HB3 LEU A 52 65.494 -13.483 15.482 1.00 1.00 H new ATOM 0 HG LEU A 52 64.050 -11.696 14.557 1.00 1.00 H new ATOM 0 HD11 LEU A 52 65.326 -11.249 12.472 1.00 1.00 H new ATOM 0 HD12 LEU A 52 66.389 -11.845 13.768 1.00 1.00 H new ATOM 0 HD13 LEU A 52 65.885 -12.938 12.457 1.00 1.00 H new ATOM 0 HD21 LEU A 52 62.933 -11.983 12.353 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.429 -13.691 12.325 1.00 1.00 H new ATOM 0 HD23 LEU A 52 62.284 -13.117 13.561 1.00 1.00 H new ATOM 820 N ASN A 53 67.108 -16.195 14.597 1.00 1.00 N ATOM 821 CA ASN A 53 68.550 -16.457 14.666 1.00 1.00 C ATOM 822 C ASN A 53 69.220 -16.162 13.333 1.00 1.00 C ATOM 823 O ASN A 53 70.391 -15.780 13.296 1.00 1.00 O ATOM 824 CB ASN A 53 68.820 -17.919 15.056 1.00 1.00 C ATOM 825 CG ASN A 53 68.016 -18.841 14.149 1.00 1.00 C ATOM 826 OD1 ASN A 53 68.493 -19.247 13.089 1.00 1.00 O ATOM 827 ND2 ASN A 53 66.809 -19.183 14.496 1.00 1.00 N ATOM 0 H ASN A 53 66.527 -16.881 15.080 1.00 1.00 H new ATOM 0 HA ASN A 53 68.967 -15.799 15.428 1.00 1.00 H new ATOM 0 HB2 ASN A 53 69.884 -18.140 14.967 1.00 1.00 H new ATOM 0 HB3 ASN A 53 68.546 -18.086 16.098 1.00 1.00 H new ATOM 0 HD21 ASN A 53 66.256 -19.789 13.889 1.00 1.00 H new ATOM 0 HD22 ASN A 53 66.416 -18.845 15.375 1.00 1.00 H new ATOM 834 N GLN A 54 68.481 -16.343 12.237 1.00 1.00 N ATOM 835 CA GLN A 54 69.035 -16.100 10.907 1.00 1.00 C ATOM 836 C GLN A 54 70.423 -16.724 10.786 1.00 1.00 C ATOM 837 O GLN A 54 71.154 -16.452 9.833 1.00 1.00 O ATOM 838 CB GLN A 54 69.108 -14.592 10.634 1.00 1.00 C ATOM 839 CG GLN A 54 67.709 -14.060 10.297 1.00 1.00 C ATOM 840 CD GLN A 54 67.738 -12.539 10.182 1.00 1.00 C ATOM 841 OE1 GLN A 54 68.480 -11.875 10.905 1.00 1.00 O ATOM 842 NE2 GLN A 54 66.973 -11.945 9.307 1.00 1.00 N ATOM 0 H GLN A 54 67.509 -16.653 12.244 1.00 1.00 H new ATOM 0 HA GLN A 54 68.381 -16.562 10.167 1.00 1.00 H new ATOM 0 HB2 GLN A 54 69.504 -14.073 11.507 1.00 1.00 H new ATOM 0 HB3 GLN A 54 69.791 -14.395 9.808 1.00 1.00 H new ATOM 0 HG2 GLN A 54 67.362 -14.496 9.360 1.00 1.00 H new ATOM 0 HG3 GLN A 54 67.002 -14.360 11.070 1.00 1.00 H new ATOM 0 HE21 GLN A 54 66.359 -12.497 8.709 1.00 1.00 H new ATOM 0 HE22 GLN A 54 66.990 -10.929 9.222 1.00 1.00 H new ATOM 851 N ARG A 55 70.789 -17.558 11.763 1.00 1.00 N ATOM 852 CA ARG A 55 72.100 -18.202 11.745 1.00 1.00 C ATOM 853 C ARG A 55 73.205 -17.157 11.612 1.00 1.00 C ATOM 854 O ARG A 55 73.426 -16.609 10.531 1.00 1.00 O ATOM 855 CB ARG A 55 72.175 -19.207 10.584 1.00 1.00 C ATOM 856 CG ARG A 55 73.632 -19.613 10.326 1.00 1.00 C ATOM 857 CD ARG A 55 73.678 -20.852 9.433 1.00 1.00 C ATOM 858 NE ARG A 55 75.002 -20.983 8.836 1.00 1.00 N ATOM 859 CZ ARG A 55 75.320 -20.314 7.732 1.00 1.00 C ATOM 860 NH1 ARG A 55 74.442 -19.522 7.180 1.00 1.00 N ATOM 861 NH2 ARG A 55 76.505 -20.443 7.204 1.00 1.00 N ATOM 0 H ARG A 55 70.205 -17.799 12.564 1.00 1.00 H new ATOM 0 HA ARG A 55 72.241 -18.736 12.685 1.00 1.00 H new ATOM 0 HB2 ARG A 55 71.580 -20.090 10.819 1.00 1.00 H new ATOM 0 HB3 ARG A 55 71.748 -18.766 9.683 1.00 1.00 H new ATOM 0 HG2 ARG A 55 74.168 -18.792 9.851 1.00 1.00 H new ATOM 0 HG3 ARG A 55 74.134 -19.817 11.272 1.00 1.00 H new ATOM 0 HD2 ARG A 55 73.443 -21.742 10.018 1.00 1.00 H new ATOM 0 HD3 ARG A 55 72.923 -20.776 8.651 1.00 1.00 H new ATOM 0 HE ARG A 55 75.692 -21.595 9.271 1.00 1.00 H new ATOM 0 HH11 ARG A 55 73.516 -19.418 7.596 1.00 1.00 H new ATOM 0 HH12 ARG A 55 74.681 -19.007 6.333 1.00 1.00 H new ATOM 0 HH21 ARG A 55 77.192 -21.059 7.638 1.00 1.00 H new ATOM 0 HH22 ARG A 55 76.745 -19.928 6.357 1.00 1.00 H new ATOM 875 N ALA A 56 73.900 -16.899 12.721 1.00 1.00 N ATOM 876 CA ALA A 56 74.998 -15.921 12.729 1.00 1.00 C ATOM 877 C ALA A 56 74.675 -14.739 11.822 1.00 1.00 C ATOM 878 O ALA A 56 75.382 -14.476 10.848 1.00 1.00 O ATOM 879 CB ALA A 56 76.291 -16.585 12.258 1.00 1.00 C ATOM 0 H ALA A 56 73.727 -17.348 13.620 1.00 1.00 H new ATOM 0 HA ALA A 56 75.124 -15.557 13.749 1.00 1.00 H new ATOM 0 HB1 ALA A 56 77.100 -15.854 12.267 1.00 1.00 H new ATOM 0 HB2 ALA A 56 76.540 -17.410 12.925 1.00 1.00 H new ATOM 0 HB3 ALA A 56 76.157 -16.965 11.245 1.00 1.00 H new ATOM 885 N VAL A 57 73.596 -14.041 12.146 1.00 1.00 N ATOM 886 CA VAL A 57 73.167 -12.888 11.352 1.00 1.00 C ATOM 887 C VAL A 57 74.367 -12.026 10.968 1.00 1.00 C ATOM 888 O VAL A 57 75.375 -12.112 11.649 1.00 1.00 O ATOM 889 CB VAL A 57 72.150 -12.043 12.133 1.00 1.00 C ATOM 890 CG1 VAL A 57 72.748 -11.645 13.484 1.00 1.00 C ATOM 891 CG2 VAL A 57 71.810 -10.781 11.335 1.00 1.00 C ATOM 892 OXT VAL A 57 74.259 -11.294 9.998 1.00 1.00 O ATOM 0 H VAL A 57 73.001 -14.248 12.948 1.00 1.00 H new ATOM 0 HA VAL A 57 72.693 -13.260 10.444 1.00 1.00 H new ATOM 0 HB VAL A 57 71.243 -12.626 12.293 1.00 1.00 H new ATOM 0 HG11 VAL A 57 72.026 -11.045 14.039 1.00 1.00 H new ATOM 0 HG12 VAL A 57 72.988 -12.542 14.054 1.00 1.00 H new ATOM 0 HG13 VAL A 57 73.656 -11.063 13.323 1.00 1.00 H new ATOM 0 HG21 VAL A 57 71.088 -10.183 11.891 1.00 1.00 H new ATOM 0 HG22 VAL A 57 72.716 -10.198 11.173 1.00 1.00 H new ATOM 0 HG23 VAL A 57 71.383 -11.063 10.373 1.00 1.00 H new