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= -0.249 F(o=-0.85,f=-0.25) 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= -4.31! C(o=-12!,f=-4.3!) USER MOD Single : A 54 GLN : amide:sc= -0.0654 K(o=-0.065,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 38.382 -12.944 9.534 1.00 1.00 N ATOM 590 CA GLU A 39 39.106 -13.397 10.721 1.00 1.00 C ATOM 591 C GLU A 39 40.597 -13.567 10.423 1.00 1.00 C ATOM 592 O GLU A 39 41.130 -14.673 10.495 1.00 1.00 O ATOM 593 CB GLU A 39 38.523 -14.727 11.219 1.00 1.00 C ATOM 594 CG GLU A 39 37.177 -14.473 11.907 1.00 1.00 C ATOM 595 CD GLU A 39 36.529 -15.800 12.293 1.00 1.00 C ATOM 596 OE1 GLU A 39 36.717 -16.762 11.568 1.00 1.00 O ATOM 597 OE2 GLU A 39 35.853 -15.832 13.308 1.00 1.00 O ATOM 0 HA GLU A 39 38.993 -12.639 11.496 1.00 1.00 H new ATOM 0 HB2 GLU A 39 38.392 -15.414 10.383 1.00 1.00 H new ATOM 0 HB3 GLU A 39 39.215 -15.201 11.915 1.00 1.00 H new ATOM 0 HG2 GLU A 39 37.324 -13.859 12.795 1.00 1.00 H new ATOM 0 HG3 GLU A 39 36.518 -13.917 11.240 1.00 1.00 H new ATOM 604 N PRO A 40 41.273 -12.492 10.095 1.00 1.00 N ATOM 605 CA PRO A 40 42.731 -12.519 9.787 1.00 1.00 C ATOM 606 C PRO A 40 43.596 -12.561 11.045 1.00 1.00 C ATOM 607 O PRO A 40 44.741 -12.107 11.036 1.00 1.00 O ATOM 608 CB PRO A 40 42.954 -11.219 9.000 1.00 1.00 C ATOM 609 CG PRO A 40 41.896 -10.272 9.491 1.00 1.00 C ATOM 610 CD PRO A 40 40.717 -11.132 9.980 1.00 1.00 C ATOM 0 HA PRO A 40 43.016 -13.414 9.233 1.00 1.00 H new ATOM 0 HB2 PRO A 40 43.952 -10.819 9.176 1.00 1.00 H new ATOM 0 HB3 PRO A 40 42.863 -11.388 7.927 1.00 1.00 H new ATOM 0 HG2 PRO A 40 42.280 -9.649 10.299 1.00 1.00 H new ATOM 0 HG3 PRO A 40 41.579 -9.600 8.693 1.00 1.00 H new ATOM 0 HD2 PRO A 40 40.337 -10.776 10.938 1.00 1.00 H new ATOM 0 HD3 PRO A 40 39.885 -11.102 9.276 1.00 1.00 H new ATOM 618 N ILE A 41 43.043 -13.106 12.125 1.00 1.00 N ATOM 619 CA ILE A 41 43.763 -13.206 13.387 1.00 1.00 C ATOM 620 C ILE A 41 44.251 -14.626 13.618 1.00 1.00 C ATOM 621 O ILE A 41 44.795 -14.944 14.674 1.00 1.00 O ATOM 622 CB ILE A 41 42.854 -12.792 14.540 1.00 1.00 C ATOM 623 CG1 ILE A 41 41.516 -13.586 14.491 1.00 1.00 C ATOM 624 CG2 ILE A 41 42.609 -11.280 14.463 1.00 1.00 C ATOM 625 CD1 ILE A 41 40.429 -12.824 13.717 1.00 1.00 C ATOM 0 H ILE A 41 42.096 -13.485 12.149 1.00 1.00 H new ATOM 0 HA ILE A 41 44.624 -12.540 13.341 1.00 1.00 H new ATOM 0 HB ILE A 41 43.335 -13.024 15.490 1.00 1.00 H new ATOM 0 HG12 ILE A 41 41.685 -14.555 14.021 1.00 1.00 H new ATOM 0 HG13 ILE A 41 41.171 -13.780 15.507 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.960 -10.974 15.284 1.00 1.00 H new ATOM 0 HG22 ILE A 41 43.560 -10.753 14.537 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.132 -11.037 13.513 1.00 1.00 H new ATOM 0 HD11 ILE A 41 39.511 -13.411 13.706 1.00 1.00 H new ATOM 0 HD12 ILE A 41 40.241 -11.866 14.202 1.00 1.00 H new ATOM 0 HD13 ILE A 41 40.763 -12.653 12.694 1.00 1.00 H new ATOM 637 N ARG A 42 44.041 -15.478 12.625 1.00 1.00 N ATOM 638 CA ARG A 42 44.451 -16.881 12.721 1.00 1.00 C ATOM 639 C ARG A 42 45.830 -17.080 12.101 1.00 1.00 C ATOM 640 O ARG A 42 45.944 -17.385 10.916 1.00 1.00 O ATOM 641 CB ARG A 42 43.446 -17.772 11.981 1.00 1.00 C ATOM 642 CG ARG A 42 42.011 -17.482 12.448 1.00 1.00 C ATOM 643 CD ARG A 42 41.754 -18.129 13.811 1.00 1.00 C ATOM 644 NE ARG A 42 41.951 -19.570 13.725 1.00 1.00 N ATOM 645 CZ ARG A 42 41.718 -20.358 14.768 1.00 1.00 C ATOM 646 NH1 ARG A 42 41.314 -19.844 15.897 1.00 1.00 N ATOM 647 NH2 ARG A 42 41.895 -21.646 14.662 1.00 1.00 N ATOM 0 H ARG A 42 43.591 -15.228 11.744 1.00 1.00 H new ATOM 0 HA ARG A 42 44.485 -17.153 13.776 1.00 1.00 H new ATOM 0 HB2 ARG A 42 43.525 -17.602 10.907 1.00 1.00 H new ATOM 0 HB3 ARG A 42 43.685 -18.821 12.156 1.00 1.00 H new ATOM 0 HG2 ARG A 42 41.853 -16.405 12.514 1.00 1.00 H new ATOM 0 HG3 ARG A 42 41.299 -17.864 11.716 1.00 1.00 H new ATOM 0 HD2 ARG A 42 42.427 -17.706 14.556 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.738 -17.912 14.140 1.00 1.00 H new ATOM 0 HE ARG A 42 42.273 -19.980 12.849 1.00 1.00 H new ATOM 0 HH11 ARG A 42 41.177 -18.837 15.979 1.00 1.00 H new ATOM 0 HH12 ARG A 42 41.135 -20.450 16.698 1.00 1.00 H new ATOM 0 HH21 ARG A 42 42.212 -22.046 13.779 1.00 1.00 H new ATOM 0 HH22 ARG A 42 41.717 -22.253 15.462 1.00 1.00 H new ATOM 661 N LYS A 43 46.873 -16.921 12.916 1.00 1.00 N ATOM 662 CA LYS A 43 48.246 -17.099 12.443 1.00 1.00 C ATOM 663 C LYS A 43 49.229 -16.785 13.587 1.00 1.00 C ATOM 664 O LYS A 43 49.219 -15.676 14.123 1.00 1.00 O ATOM 665 CB LYS A 43 48.506 -16.168 11.226 1.00 1.00 C ATOM 666 CG LYS A 43 48.711 -16.983 9.932 1.00 1.00 C ATOM 667 CD LYS A 43 50.113 -17.594 9.928 1.00 1.00 C ATOM 668 CE LYS A 43 50.308 -18.444 8.674 1.00 1.00 C ATOM 669 NZ LYS A 43 51.684 -19.016 8.682 1.00 1.00 N ATOM 0 H LYS A 43 46.794 -16.671 13.902 1.00 1.00 H new ATOM 0 HA LYS A 43 48.395 -18.132 12.127 1.00 1.00 H new ATOM 0 HB2 LYS A 43 47.665 -15.487 11.100 1.00 1.00 H new ATOM 0 HB3 LYS A 43 49.387 -15.555 11.416 1.00 1.00 H new ATOM 0 HG2 LYS A 43 47.960 -17.770 9.863 1.00 1.00 H new ATOM 0 HG3 LYS A 43 48.581 -16.341 9.061 1.00 1.00 H new ATOM 0 HD2 LYS A 43 50.863 -16.804 9.962 1.00 1.00 H new ATOM 0 HD3 LYS A 43 50.254 -18.207 10.818 1.00 1.00 H new ATOM 0 HE2 LYS A 43 49.568 -19.244 8.643 1.00 1.00 H new ATOM 0 HE3 LYS A 43 50.158 -17.837 7.781 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 51.824 -19.596 7.830 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 52.381 -18.244 8.693 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 51.809 -19.607 9.528 1.00 1.00 H new ATOM 683 N GLY A 44 50.066 -17.758 13.962 1.00 1.00 N ATOM 684 CA GLY A 44 51.030 -17.545 15.050 1.00 1.00 C ATOM 685 C GLY A 44 51.878 -16.303 14.805 1.00 1.00 C ATOM 686 O GLY A 44 51.638 -15.246 15.388 1.00 1.00 O ATOM 0 H GLY A 44 50.098 -18.685 13.538 1.00 1.00 H new ATOM 0 HA2 GLY A 44 50.497 -17.443 15.996 1.00 1.00 H new ATOM 0 HA3 GLY A 44 51.677 -18.417 15.141 1.00 1.00 H new ATOM 690 N GLN A 45 52.876 -16.446 13.942 1.00 1.00 N ATOM 691 CA GLN A 45 53.773 -15.330 13.623 1.00 1.00 C ATOM 692 C GLN A 45 54.453 -14.819 14.888 1.00 1.00 C ATOM 693 O GLN A 45 54.139 -13.737 15.384 1.00 1.00 O ATOM 694 CB GLN A 45 52.970 -14.199 12.979 1.00 1.00 C ATOM 695 CG GLN A 45 53.914 -13.201 12.302 1.00 1.00 C ATOM 696 CD GLN A 45 54.571 -13.844 11.085 1.00 1.00 C ATOM 697 OE1 GLN A 45 53.850 -14.570 10.276 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 55.773 -13.684 10.870 1.00 1.00 N flip ATOM 0 H GLN A 45 53.088 -17.315 13.451 1.00 1.00 H new ATOM 0 HA GLN A 45 54.538 -15.678 12.929 1.00 1.00 H new ATOM 0 HB2 GLN A 45 52.275 -14.608 12.246 1.00 1.00 H new ATOM 0 HB3 GLN A 45 52.373 -13.690 13.736 1.00 1.00 H new ATOM 0 HG2 GLN A 45 53.360 -12.313 11.999 1.00 1.00 H new ATOM 0 HG3 GLN A 45 54.678 -12.875 13.008 1.00 1.00 H new ATOM 0 HE21 GLN A 45 56.333 -13.116 11.505 1.00 1.00 H new ATOM 0 HE22 GLN A 45 56.208 -14.120 10.057 1.00 1.00 H new ATOM 707 N ARG A 46 55.386 -15.611 15.400 1.00 1.00 N ATOM 708 CA ARG A 46 56.115 -15.244 16.610 1.00 1.00 C ATOM 709 C ARG A 46 57.452 -15.981 16.683 1.00 1.00 C ATOM 710 O ARG A 46 58.294 -15.674 17.527 1.00 1.00 O ATOM 711 CB ARG A 46 55.260 -15.555 17.852 1.00 1.00 C ATOM 712 CG ARG A 46 54.436 -16.836 17.632 1.00 1.00 C ATOM 713 CD ARG A 46 55.362 -18.032 17.365 1.00 1.00 C ATOM 714 NE ARG A 46 54.680 -19.282 17.697 1.00 1.00 N ATOM 715 CZ ARG A 46 53.926 -19.923 16.804 1.00 1.00 C ATOM 716 NH1 ARG A 46 53.778 -19.437 15.603 1.00 1.00 N ATOM 717 NH2 ARG A 46 53.334 -21.040 17.130 1.00 1.00 N ATOM 0 H ARG A 46 55.656 -16.509 14.999 1.00 1.00 H new ATOM 0 HA ARG A 46 56.321 -14.174 16.581 1.00 1.00 H new ATOM 0 HB2 ARG A 46 55.904 -15.675 18.723 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.594 -14.718 18.061 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.820 -17.034 18.509 1.00 1.00 H new ATOM 0 HG3 ARG A 46 53.757 -16.699 16.790 1.00 1.00 H new ATOM 0 HD2 ARG A 46 55.664 -18.041 16.318 1.00 1.00 H new ATOM 0 HD3 ARG A 46 56.272 -17.937 17.958 1.00 1.00 H new ATOM 0 HE ARG A 46 54.784 -19.673 18.634 1.00 1.00 H new ATOM 0 HH11 ARG A 46 54.240 -18.565 15.345 1.00 1.00 H new ATOM 0 HH12 ARG A 46 53.201 -19.929 14.921 1.00 1.00 H new ATOM 0 HH21 ARG A 46 53.448 -21.423 18.069 1.00 1.00 H new ATOM 0 HH22 ARG A 46 52.757 -21.530 16.446 1.00 1.00 H new ATOM 731 N ASP A 47 57.640 -16.948 15.790 1.00 1.00 N ATOM 732 CA ASP A 47 58.877 -17.726 15.744 1.00 1.00 C ATOM 733 C ASP A 47 59.830 -17.140 14.715 1.00 1.00 C ATOM 734 O ASP A 47 60.949 -17.625 14.543 1.00 1.00 O ATOM 735 CB ASP A 47 58.574 -19.183 15.387 1.00 1.00 C ATOM 736 CG ASP A 47 57.640 -19.788 16.428 1.00 1.00 C ATOM 737 OD1 ASP A 47 57.975 -19.731 17.600 1.00 1.00 O ATOM 738 OD2 ASP A 47 56.603 -20.298 16.039 1.00 1.00 O ATOM 0 H ASP A 47 56.951 -17.213 15.086 1.00 1.00 H new ATOM 0 HA ASP A 47 59.344 -17.687 16.728 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.116 -19.237 14.399 1.00 1.00 H new ATOM 0 HB3 ASP A 47 59.500 -19.755 15.340 1.00 1.00 H new ATOM 743 N LEU A 48 59.384 -16.087 14.037 1.00 1.00 N ATOM 744 CA LEU A 48 60.218 -15.440 13.032 1.00 1.00 C ATOM 745 C LEU A 48 61.437 -14.813 13.694 1.00 1.00 C ATOM 746 O LEU A 48 62.424 -14.509 13.032 1.00 1.00 O ATOM 747 CB LEU A 48 59.423 -14.360 12.279 1.00 1.00 C ATOM 748 CG LEU A 48 60.105 -14.048 10.927 1.00 1.00 C ATOM 749 CD1 LEU A 48 59.596 -15.005 9.841 1.00 1.00 C ATOM 750 CD2 LEU A 48 59.793 -12.607 10.507 1.00 1.00 C ATOM 0 H LEU A 48 58.462 -15.669 14.163 1.00 1.00 H new ATOM 0 HA LEU A 48 60.543 -16.195 12.316 1.00 1.00 H new ATOM 0 HB2 LEU A 48 58.401 -14.700 12.110 1.00 1.00 H new ATOM 0 HB3 LEU A 48 59.362 -13.454 12.883 1.00 1.00 H new ATOM 0 HG LEU A 48 61.181 -14.174 11.045 1.00 1.00 H new ATOM 0 HD11 LEU A 48 60.084 -14.774 8.894 1.00 1.00 H new ATOM 0 HD12 LEU A 48 59.824 -16.032 10.126 1.00 1.00 H new ATOM 0 HD13 LEU A 48 58.518 -14.890 9.731 1.00 1.00 H new ATOM 0 HD21 LEU A 48 60.276 -12.393 9.554 1.00 1.00 H new ATOM 0 HD22 LEU A 48 58.715 -12.484 10.403 1.00 1.00 H new ATOM 0 HD23 LEU A 48 60.166 -11.918 11.265 1.00 1.00 H new ATOM 762 N TYR A 49 61.355 -14.613 15.007 1.00 1.00 N ATOM 763 CA TYR A 49 62.467 -14.010 15.751 1.00 1.00 C ATOM 764 C TYR A 49 63.426 -15.087 16.263 1.00 1.00 C ATOM 765 O TYR A 49 64.603 -14.818 16.506 1.00 1.00 O ATOM 766 CB TYR A 49 61.938 -13.190 16.934 1.00 1.00 C ATOM 767 CG TYR A 49 63.053 -12.348 17.505 1.00 1.00 C ATOM 768 CD1 TYR A 49 63.900 -12.877 18.486 1.00 1.00 C ATOM 769 CD2 TYR A 49 63.236 -11.033 17.057 1.00 1.00 C ATOM 770 CE1 TYR A 49 64.929 -12.092 19.019 1.00 1.00 C ATOM 771 CE2 TYR A 49 64.266 -10.249 17.590 1.00 1.00 C ATOM 772 CZ TYR A 49 65.111 -10.778 18.571 1.00 1.00 C ATOM 773 OH TYR A 49 66.126 -10.003 19.098 1.00 1.00 O ATOM 0 H TYR A 49 60.543 -14.855 15.575 1.00 1.00 H new ATOM 0 HA TYR A 49 63.007 -13.352 15.071 1.00 1.00 H new ATOM 0 HB2 TYR A 49 61.117 -12.552 16.609 1.00 1.00 H new ATOM 0 HB3 TYR A 49 61.541 -13.854 17.701 1.00 1.00 H new ATOM 0 HD1 TYR A 49 63.760 -13.891 18.831 1.00 1.00 H new ATOM 0 HD2 TYR A 49 62.582 -10.624 16.301 1.00 1.00 H new ATOM 0 HE1 TYR A 49 65.583 -12.500 19.776 1.00 1.00 H new ATOM 0 HE2 TYR A 49 64.408 -9.236 17.244 1.00 1.00 H new ATOM 0 HH TYR A 49 66.114 -9.118 18.677 1.00 1.00 H new ATOM 783 N SER A 50 62.912 -16.303 16.432 1.00 1.00 N ATOM 784 CA SER A 50 63.731 -17.409 16.927 1.00 1.00 C ATOM 785 C SER A 50 64.875 -17.724 15.965 1.00 1.00 C ATOM 786 O SER A 50 66.012 -17.919 16.387 1.00 1.00 O ATOM 787 CB SER A 50 62.862 -18.652 17.114 1.00 1.00 C ATOM 788 OG SER A 50 63.697 -19.774 17.370 1.00 1.00 O ATOM 0 H SER A 50 61.941 -16.547 16.236 1.00 1.00 H new ATOM 0 HA SER A 50 64.160 -17.111 17.884 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.168 -18.504 17.942 1.00 1.00 H new ATOM 0 HB3 SER A 50 62.261 -18.827 16.222 1.00 1.00 H new ATOM 0 HG SER A 50 63.143 -20.573 17.492 1.00 1.00 H new ATOM 794 N GLY A 51 64.566 -17.777 14.673 1.00 1.00 N ATOM 795 CA GLY A 51 65.592 -18.075 13.661 1.00 1.00 C ATOM 796 C GLY A 51 66.593 -16.933 13.546 1.00 1.00 C ATOM 797 O GLY A 51 67.741 -17.136 13.151 1.00 1.00 O ATOM 0 H GLY A 51 63.630 -17.621 14.299 1.00 1.00 H new ATOM 0 HA2 GLY A 51 66.113 -18.995 13.926 1.00 1.00 H new ATOM 0 HA3 GLY A 51 65.117 -18.245 12.695 1.00 1.00 H new ATOM 801 N LEU A 52 66.146 -15.732 13.890 1.00 1.00 N ATOM 802 CA LEU A 52 67.003 -14.548 13.821 1.00 1.00 C ATOM 803 C LEU A 52 67.782 -14.382 15.119 1.00 1.00 C ATOM 804 O LEU A 52 68.512 -13.410 15.294 1.00 1.00 O ATOM 805 CB LEU A 52 66.166 -13.287 13.530 1.00 1.00 C ATOM 806 CG LEU A 52 65.830 -13.212 12.028 1.00 1.00 C ATOM 807 CD1 LEU A 52 67.085 -12.863 11.201 1.00 1.00 C ATOM 808 CD2 LEU A 52 65.268 -14.563 11.559 1.00 1.00 C ATOM 0 H LEU A 52 65.198 -15.549 14.219 1.00 1.00 H new ATOM 0 HA LEU A 52 67.712 -14.684 13.004 1.00 1.00 H new ATOM 0 HB2 LEU A 52 65.247 -13.307 14.116 1.00 1.00 H new ATOM 0 HB3 LEU A 52 66.717 -12.397 13.833 1.00 1.00 H new ATOM 0 HG LEU A 52 65.087 -12.429 11.879 1.00 1.00 H new ATOM 0 HD11 LEU A 52 66.823 -12.816 10.144 1.00 1.00 H new ATOM 0 HD12 LEU A 52 67.475 -11.897 11.522 1.00 1.00 H new ATOM 0 HD13 LEU A 52 67.845 -13.629 11.352 1.00 1.00 H new ATOM 0 HD21 LEU A 52 65.031 -14.509 10.497 1.00 1.00 H new ATOM 0 HD22 LEU A 52 66.010 -15.344 11.726 1.00 1.00 H new ATOM 0 HD23 LEU A 52 64.364 -14.796 12.121 1.00 1.00 H new ATOM 820 N ASN A 53 67.632 -15.342 16.025 1.00 1.00 N ATOM 821 CA ASN A 53 68.353 -15.278 17.294 1.00 1.00 C ATOM 822 C ASN A 53 69.854 -15.162 17.047 1.00 1.00 C ATOM 823 O ASN A 53 70.597 -14.735 17.930 1.00 1.00 O ATOM 824 CB ASN A 53 68.076 -16.529 18.145 1.00 1.00 C ATOM 825 CG ASN A 53 68.426 -17.780 17.349 1.00 1.00 C ATOM 826 OD1 ASN A 53 68.736 -17.673 16.085 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 68.420 -18.886 17.892 1.00 1.00 N flip ATOM 0 H ASN A 53 67.031 -16.158 15.911 1.00 1.00 H new ATOM 0 HA ASN A 53 68.003 -14.397 17.832 1.00 1.00 H new ATOM 0 HB2 ASN A 53 68.664 -16.494 19.062 1.00 1.00 H new ATOM 0 HB3 ASN A 53 67.027 -16.555 18.439 1.00 1.00 H new ATOM 0 HD21 ASN A 53 68.178 -18.968 18.879 1.00 1.00 H new ATOM 0 HD22 ASN A 53 68.657 -19.720 17.354 1.00 1.00 H new ATOM 834 N GLN A 54 70.305 -15.550 15.852 1.00 1.00 N ATOM 835 CA GLN A 54 71.733 -15.483 15.535 1.00 1.00 C ATOM 836 C GLN A 54 72.556 -16.171 16.621 1.00 1.00 C ATOM 837 O GLN A 54 73.785 -16.157 16.575 1.00 1.00 O ATOM 838 CB GLN A 54 72.175 -14.024 15.407 1.00 1.00 C ATOM 839 CG GLN A 54 71.585 -13.421 14.132 1.00 1.00 C ATOM 840 CD GLN A 54 71.916 -11.935 14.056 1.00 1.00 C ATOM 841 OE1 GLN A 54 72.594 -11.403 14.936 1.00 1.00 O ATOM 842 NE2 GLN A 54 71.478 -11.232 13.050 1.00 1.00 N ATOM 0 H GLN A 54 69.715 -15.907 15.101 1.00 1.00 H new ATOM 0 HA GLN A 54 71.898 -15.996 14.588 1.00 1.00 H new ATOM 0 HB2 GLN A 54 71.845 -13.456 16.277 1.00 1.00 H new ATOM 0 HB3 GLN A 54 73.263 -13.964 15.380 1.00 1.00 H new ATOM 0 HG2 GLN A 54 71.984 -13.936 13.258 1.00 1.00 H new ATOM 0 HG3 GLN A 54 70.504 -13.562 14.119 1.00 1.00 H new ATOM 0 HE21 GLN A 54 70.917 -11.676 12.323 1.00 1.00 H new ATOM 0 HE22 GLN A 54 71.696 -10.237 12.989 1.00 1.00 H new ATOM 851 N ARG A 55 71.870 -16.770 17.595 1.00 1.00 N ATOM 852 CA ARG A 55 72.558 -17.463 18.689 1.00 1.00 C ATOM 853 C ARG A 55 73.377 -16.481 19.520 1.00 1.00 C ATOM 854 O ARG A 55 74.553 -16.254 19.245 1.00 1.00 O ATOM 855 CB ARG A 55 73.483 -18.549 18.123 1.00 1.00 C ATOM 856 CG ARG A 55 73.875 -19.542 19.232 1.00 1.00 C ATOM 857 CD ARG A 55 72.814 -20.642 19.359 1.00 1.00 C ATOM 858 NE ARG A 55 73.155 -21.545 20.449 1.00 1.00 N ATOM 859 CZ ARG A 55 72.328 -22.517 20.813 1.00 1.00 C ATOM 860 NH1 ARG A 55 71.193 -22.668 20.189 1.00 1.00 N ATOM 861 NH2 ARG A 55 72.648 -23.317 21.794 1.00 1.00 N ATOM 0 H ARG A 55 70.852 -16.791 17.651 1.00 1.00 H new ATOM 0 HA ARG A 55 71.805 -17.922 19.329 1.00 1.00 H new ATOM 0 HB2 ARG A 55 72.982 -19.077 17.312 1.00 1.00 H new ATOM 0 HB3 ARG A 55 74.378 -18.092 17.701 1.00 1.00 H new ATOM 0 HG2 ARG A 55 74.844 -19.986 19.006 1.00 1.00 H new ATOM 0 HG3 ARG A 55 73.979 -19.016 20.181 1.00 1.00 H new ATOM 0 HD2 ARG A 55 71.836 -20.195 19.539 1.00 1.00 H new ATOM 0 HD3 ARG A 55 72.743 -21.199 18.425 1.00 1.00 H new ATOM 0 HE ARG A 55 74.042 -21.429 20.940 1.00 1.00 H new ATOM 0 HH11 ARG A 55 70.944 -22.040 19.424 1.00 1.00 H new ATOM 0 HH12 ARG A 55 70.554 -23.414 20.465 1.00 1.00 H new ATOM 0 HH21 ARG A 55 73.535 -23.196 22.282 1.00 1.00 H new ATOM 0 HH22 ARG A 55 72.011 -24.063 22.072 1.00 1.00 H new ATOM 875 N ALA A 56 72.749 -15.907 20.539 1.00 1.00 N ATOM 876 CA ALA A 56 73.438 -14.948 21.413 1.00 1.00 C ATOM 877 C ALA A 56 74.312 -13.996 20.601 1.00 1.00 C ATOM 878 O ALA A 56 75.496 -13.822 20.891 1.00 1.00 O ATOM 879 CB ALA A 56 74.310 -15.697 22.418 1.00 1.00 C ATOM 0 H ALA A 56 71.774 -16.082 20.784 1.00 1.00 H new ATOM 0 HA ALA A 56 72.681 -14.365 21.939 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.818 -14.981 23.063 1.00 1.00 H new ATOM 0 HB2 ALA A 56 73.685 -16.352 23.025 1.00 1.00 H new ATOM 0 HB3 ALA A 56 75.050 -16.293 21.884 1.00 1.00 H new ATOM 885 N VAL A 57 73.712 -13.379 19.593 1.00 1.00 N ATOM 886 CA VAL A 57 74.424 -12.439 18.734 1.00 1.00 C ATOM 887 C VAL A 57 73.419 -11.503 18.065 1.00 1.00 C ATOM 888 O VAL A 57 72.249 -11.851 18.030 1.00 1.00 O ATOM 889 CB VAL A 57 75.234 -13.206 17.665 1.00 1.00 C ATOM 890 CG1 VAL A 57 75.655 -12.258 16.532 1.00 1.00 C ATOM 891 CG2 VAL A 57 76.493 -13.824 18.293 1.00 1.00 C ATOM 892 OXT VAL A 57 73.832 -10.454 17.600 1.00 1.00 O ATOM 0 H VAL A 57 72.731 -13.512 19.348 1.00 1.00 H new ATOM 0 HA VAL A 57 75.116 -11.851 19.337 1.00 1.00 H new ATOM 0 HB VAL A 57 74.601 -13.997 17.262 1.00 1.00 H new ATOM 0 HG11 VAL A 57 76.225 -12.813 15.786 1.00 1.00 H new ATOM 0 HG12 VAL A 57 74.767 -11.831 16.066 1.00 1.00 H new ATOM 0 HG13 VAL A 57 76.272 -11.457 16.938 1.00 1.00 H new ATOM 0 HG21 VAL A 57 77.054 -14.361 17.529 1.00 1.00 H new ATOM 0 HG22 VAL A 57 77.116 -13.034 18.712 1.00 1.00 H new ATOM 0 HG23 VAL A 57 76.203 -14.516 19.084 1.00 1.00 H new