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= -0.143 X(o=-0.14,f=0) 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= -7.85! K(o=-7.8!,f=-2.2) USER MOD Single : A 54 GLN : amide:sc= -1.03 X(o=-1,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 38.321 -13.635 10.946 1.00 1.00 N ATOM 590 CA GLU A 39 38.832 -14.102 12.236 1.00 1.00 C ATOM 591 C GLU A 39 40.320 -14.459 12.144 1.00 1.00 C ATOM 592 O GLU A 39 40.753 -15.474 12.687 1.00 1.00 O ATOM 593 CB GLU A 39 38.038 -15.327 12.699 1.00 1.00 C ATOM 594 CG GLU A 39 36.587 -14.916 12.975 1.00 1.00 C ATOM 595 CD GLU A 39 35.692 -16.150 13.043 1.00 1.00 C ATOM 596 OE1 GLU A 39 36.173 -17.227 12.725 1.00 1.00 O ATOM 597 OE2 GLU A 39 34.539 -16.001 13.410 1.00 1.00 O ATOM 0 HA GLU A 39 38.715 -13.294 12.959 1.00 1.00 H new ATOM 0 HB2 GLU A 39 38.069 -16.104 11.936 1.00 1.00 H new ATOM 0 HB3 GLU A 39 38.487 -15.746 13.599 1.00 1.00 H new ATOM 0 HG2 GLU A 39 36.530 -14.365 13.914 1.00 1.00 H new ATOM 0 HG3 GLU A 39 36.236 -14.246 12.190 1.00 1.00 H new ATOM 604 N PRO A 40 41.110 -13.639 11.486 1.00 1.00 N ATOM 605 CA PRO A 40 42.582 -13.876 11.345 1.00 1.00 C ATOM 606 C PRO A 40 43.315 -13.655 12.666 1.00 1.00 C ATOM 607 O PRO A 40 44.496 -13.308 12.686 1.00 1.00 O ATOM 608 CB PRO A 40 43.009 -12.842 10.296 1.00 1.00 C ATOM 609 CG PRO A 40 42.027 -11.728 10.448 1.00 1.00 C ATOM 610 CD PRO A 40 40.698 -12.397 10.801 1.00 1.00 C ATOM 0 HA PRO A 40 42.817 -14.900 11.056 1.00 1.00 H new ATOM 0 HB2 PRO A 40 44.029 -12.499 10.469 1.00 1.00 H new ATOM 0 HB3 PRO A 40 42.981 -13.262 9.290 1.00 1.00 H new ATOM 0 HG2 PRO A 40 42.337 -11.036 11.231 1.00 1.00 H new ATOM 0 HG3 PRO A 40 41.943 -11.151 9.527 1.00 1.00 H new ATOM 0 HD2 PRO A 40 40.089 -11.765 11.447 1.00 1.00 H new ATOM 0 HD3 PRO A 40 40.105 -12.607 9.911 1.00 1.00 H new ATOM 618 N ILE A 41 42.596 -13.846 13.761 1.00 1.00 N ATOM 619 CA ILE A 41 43.157 -13.659 15.095 1.00 1.00 C ATOM 620 C ILE A 41 43.763 -14.970 15.590 1.00 1.00 C ATOM 621 O ILE A 41 44.329 -15.036 16.681 1.00 1.00 O ATOM 622 CB ILE A 41 42.057 -13.168 16.083 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.865 -12.554 15.319 1.00 1.00 C ATOM 624 CG2 ILE A 41 42.630 -12.113 17.038 1.00 1.00 C ATOM 625 CD1 ILE A 41 41.295 -11.310 14.533 1.00 1.00 C ATOM 0 H ILE A 41 41.617 -14.132 13.754 1.00 1.00 H new ATOM 0 HA ILE A 41 43.939 -12.902 15.045 1.00 1.00 H new ATOM 0 HB ILE A 41 41.713 -14.032 16.651 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.447 -13.293 14.636 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.076 -12.289 16.023 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.850 -11.780 17.722 1.00 1.00 H new ATOM 0 HG22 ILE A 41 43.452 -12.546 17.608 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.996 -11.262 16.463 1.00 1.00 H new ATOM 0 HD11 ILE A 41 40.435 -10.898 14.004 1.00 1.00 H new ATOM 0 HD12 ILE A 41 41.689 -10.563 15.222 1.00 1.00 H new ATOM 0 HD13 ILE A 41 42.067 -11.583 13.813 1.00 1.00 H new ATOM 637 N ARG A 42 43.634 -16.008 14.772 1.00 1.00 N ATOM 638 CA ARG A 42 44.167 -17.332 15.119 1.00 1.00 C ATOM 639 C ARG A 42 45.529 -17.549 14.467 1.00 1.00 C ATOM 640 O ARG A 42 45.619 -18.025 13.335 1.00 1.00 O ATOM 641 CB ARG A 42 43.203 -18.435 14.661 1.00 1.00 C ATOM 642 CG ARG A 42 43.596 -19.757 15.322 1.00 1.00 C ATOM 643 CD ARG A 42 42.602 -20.847 14.919 1.00 1.00 C ATOM 644 NE ARG A 42 41.278 -20.526 15.436 1.00 1.00 N ATOM 645 CZ ARG A 42 41.015 -20.591 16.737 1.00 1.00 C ATOM 646 NH1 ARG A 42 41.946 -20.962 17.573 1.00 1.00 N ATOM 647 NH2 ARG A 42 39.826 -20.285 17.179 1.00 1.00 N ATOM 0 H ARG A 42 43.168 -15.965 13.866 1.00 1.00 H new ATOM 0 HA ARG A 42 44.278 -17.378 16.202 1.00 1.00 H new ATOM 0 HB2 ARG A 42 42.179 -18.172 14.927 1.00 1.00 H new ATOM 0 HB3 ARG A 42 43.235 -18.534 13.576 1.00 1.00 H new ATOM 0 HG2 ARG A 42 44.604 -20.041 15.020 1.00 1.00 H new ATOM 0 HG3 ARG A 42 43.608 -19.644 16.406 1.00 1.00 H new ATOM 0 HD2 ARG A 42 42.566 -20.936 13.833 1.00 1.00 H new ATOM 0 HD3 ARG A 42 42.929 -21.812 15.307 1.00 1.00 H new ATOM 0 HE ARG A 42 40.541 -20.247 14.789 1.00 1.00 H new ATOM 0 HH11 ARG A 42 42.875 -21.202 17.228 1.00 1.00 H new ATOM 0 HH12 ARG A 42 41.744 -21.012 18.572 1.00 1.00 H new ATOM 0 HH21 ARG A 42 39.098 -19.996 16.526 1.00 1.00 H new ATOM 0 HH22 ARG A 42 39.625 -20.335 18.178 1.00 1.00 H new ATOM 661 N LYS A 43 46.586 -17.195 15.192 1.00 1.00 N ATOM 662 CA LYS A 43 47.941 -17.354 14.681 1.00 1.00 C ATOM 663 C LYS A 43 48.969 -17.034 15.773 1.00 1.00 C ATOM 664 O LYS A 43 48.876 -15.998 16.433 1.00 1.00 O ATOM 665 CB LYS A 43 48.153 -16.429 13.483 1.00 1.00 C ATOM 666 CG LYS A 43 49.585 -16.574 12.964 1.00 1.00 C ATOM 667 CD LYS A 43 49.731 -15.816 11.640 1.00 1.00 C ATOM 668 CE LYS A 43 49.482 -14.321 11.862 1.00 1.00 C ATOM 669 NZ LYS A 43 50.089 -13.546 10.744 1.00 1.00 N ATOM 0 H LYS A 43 46.530 -16.798 16.130 1.00 1.00 H new ATOM 0 HA LYS A 43 48.077 -18.389 14.368 1.00 1.00 H new ATOM 0 HB2 LYS A 43 47.443 -16.674 12.693 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.964 -15.395 13.772 1.00 1.00 H new ATOM 0 HG2 LYS A 43 50.290 -16.183 13.698 1.00 1.00 H new ATOM 0 HG3 LYS A 43 49.826 -17.627 12.820 1.00 1.00 H new ATOM 0 HD2 LYS A 43 50.730 -15.970 11.232 1.00 1.00 H new ATOM 0 HD3 LYS A 43 49.024 -16.206 10.908 1.00 1.00 H new ATOM 0 HE2 LYS A 43 48.411 -14.124 11.916 1.00 1.00 H new ATOM 0 HE3 LYS A 43 49.913 -14.007 12.813 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 49.921 -12.531 10.894 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 51.113 -13.726 10.712 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 49.658 -13.839 9.844 1.00 1.00 H new ATOM 683 N GLY A 44 49.944 -17.926 15.971 1.00 1.00 N ATOM 684 CA GLY A 44 50.969 -17.712 17.002 1.00 1.00 C ATOM 685 C GLY A 44 51.842 -16.492 16.702 1.00 1.00 C ATOM 686 O GLY A 44 52.052 -15.641 17.567 1.00 1.00 O ATOM 0 H GLY A 44 50.047 -18.791 15.441 1.00 1.00 H new ATOM 0 HA2 GLY A 44 50.486 -17.582 17.971 1.00 1.00 H new ATOM 0 HA3 GLY A 44 51.599 -18.599 17.076 1.00 1.00 H new ATOM 690 N GLN A 45 52.364 -16.421 15.482 1.00 1.00 N ATOM 691 CA GLN A 45 53.232 -15.306 15.090 1.00 1.00 C ATOM 692 C GLN A 45 54.432 -15.176 16.028 1.00 1.00 C ATOM 693 O GLN A 45 54.462 -14.318 16.910 1.00 1.00 O ATOM 694 CB GLN A 45 52.432 -14.004 15.088 1.00 1.00 C ATOM 695 CG GLN A 45 53.325 -12.842 14.641 1.00 1.00 C ATOM 696 CD GLN A 45 52.467 -11.638 14.256 1.00 1.00 C ATOM 697 OE1 GLN A 45 52.768 -10.949 13.282 1.00 1.00 O ATOM 698 NE2 GLN A 45 51.408 -11.348 14.961 1.00 1.00 N ATOM 0 H GLN A 45 52.206 -17.114 14.750 1.00 1.00 H new ATOM 0 HA GLN A 45 53.609 -15.507 14.087 1.00 1.00 H new ATOM 0 HB2 GLN A 45 51.576 -14.094 14.419 1.00 1.00 H new ATOM 0 HB3 GLN A 45 52.038 -13.808 16.085 1.00 1.00 H new ATOM 0 HG2 GLN A 45 54.009 -12.569 15.445 1.00 1.00 H new ATOM 0 HG3 GLN A 45 53.937 -13.149 13.792 1.00 1.00 H new ATOM 0 HE21 GLN A 45 51.160 -11.920 15.768 1.00 1.00 H new ATOM 0 HE22 GLN A 45 50.828 -10.549 14.705 1.00 1.00 H new ATOM 707 N ARG A 46 55.431 -16.023 15.802 1.00 1.00 N ATOM 708 CA ARG A 46 56.662 -15.996 16.594 1.00 1.00 C ATOM 709 C ARG A 46 57.770 -16.756 15.873 1.00 1.00 C ATOM 710 O ARG A 46 58.954 -16.493 16.073 1.00 1.00 O ATOM 711 CB ARG A 46 56.455 -16.599 17.992 1.00 1.00 C ATOM 712 CG ARG A 46 55.923 -18.043 17.897 1.00 1.00 C ATOM 713 CD ARG A 46 54.415 -18.062 17.593 1.00 1.00 C ATOM 714 NE ARG A 46 54.196 -18.136 16.150 1.00 1.00 N ATOM 715 CZ ARG A 46 54.245 -19.300 15.508 1.00 1.00 C ATOM 716 NH1 ARG A 46 54.484 -20.399 16.170 1.00 1.00 N ATOM 717 NH2 ARG A 46 54.055 -19.345 14.218 1.00 1.00 N ATOM 0 H ARG A 46 55.415 -16.739 15.076 1.00 1.00 H new ATOM 0 HA ARG A 46 56.948 -14.951 16.713 1.00 1.00 H new ATOM 0 HB2 ARG A 46 57.398 -16.590 18.539 1.00 1.00 H new ATOM 0 HB3 ARG A 46 55.753 -15.985 18.557 1.00 1.00 H new ATOM 0 HG2 ARG A 46 56.461 -18.581 17.116 1.00 1.00 H new ATOM 0 HG3 ARG A 46 56.114 -18.566 18.834 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.948 -18.915 18.084 1.00 1.00 H new ATOM 0 HD3 ARG A 46 53.943 -17.165 17.995 1.00 1.00 H new ATOM 0 HE ARG A 46 54.003 -17.282 15.627 1.00 1.00 H new ATOM 0 HH11 ARG A 46 54.633 -20.365 17.178 1.00 1.00 H new ATOM 0 HH12 ARG A 46 54.522 -21.292 15.679 1.00 1.00 H new ATOM 0 HH21 ARG A 46 53.868 -18.487 13.700 1.00 1.00 H new ATOM 0 HH22 ARG A 46 54.093 -20.239 13.728 1.00 1.00 H new ATOM 731 N ASP A 47 57.375 -17.708 15.038 1.00 1.00 N ATOM 732 CA ASP A 47 58.339 -18.510 14.299 1.00 1.00 C ATOM 733 C ASP A 47 58.862 -17.757 13.085 1.00 1.00 C ATOM 734 O ASP A 47 59.723 -18.261 12.363 1.00 1.00 O ATOM 735 CB ASP A 47 57.694 -19.816 13.840 1.00 1.00 C ATOM 736 CG ASP A 47 56.437 -19.524 13.029 1.00 1.00 C ATOM 737 OD1 ASP A 47 55.983 -18.391 13.063 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.946 -20.437 12.385 1.00 1.00 O ATOM 0 H ASP A 47 56.399 -17.942 14.857 1.00 1.00 H new ATOM 0 HA ASP A 47 59.174 -18.725 14.965 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.400 -20.387 13.237 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.443 -20.430 14.705 1.00 1.00 H new ATOM 743 N LEU A 48 58.350 -16.555 12.857 1.00 1.00 N ATOM 744 CA LEU A 48 58.803 -15.772 11.715 1.00 1.00 C ATOM 745 C LEU A 48 60.293 -15.460 11.860 1.00 1.00 C ATOM 746 O LEU A 48 61.017 -15.390 10.867 1.00 1.00 O ATOM 747 CB LEU A 48 57.994 -14.467 11.575 1.00 1.00 C ATOM 748 CG LEU A 48 58.310 -13.793 10.219 1.00 1.00 C ATOM 749 CD1 LEU A 48 57.427 -14.384 9.111 1.00 1.00 C ATOM 750 CD2 LEU A 48 58.047 -12.284 10.309 1.00 1.00 C ATOM 0 H LEU A 48 57.637 -16.108 13.433 1.00 1.00 H new ATOM 0 HA LEU A 48 58.644 -16.360 10.811 1.00 1.00 H new ATOM 0 HB2 LEU A 48 56.927 -14.681 11.645 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.237 -13.789 12.393 1.00 1.00 H new ATOM 0 HG LEU A 48 59.359 -13.973 9.983 1.00 1.00 H new ATOM 0 HD11 LEU A 48 57.661 -13.900 8.163 1.00 1.00 H new ATOM 0 HD12 LEU A 48 57.615 -15.454 9.028 1.00 1.00 H new ATOM 0 HD13 LEU A 48 56.378 -14.218 9.354 1.00 1.00 H new ATOM 0 HD21 LEU A 48 58.272 -11.818 9.350 1.00 1.00 H new ATOM 0 HD22 LEU A 48 57.000 -12.111 10.560 1.00 1.00 H new ATOM 0 HD23 LEU A 48 58.681 -11.850 11.082 1.00 1.00 H new ATOM 762 N TYR A 49 60.751 -15.269 13.100 1.00 1.00 N ATOM 763 CA TYR A 49 62.161 -14.961 13.339 1.00 1.00 C ATOM 764 C TYR A 49 63.062 -16.125 12.926 1.00 1.00 C ATOM 765 O TYR A 49 64.151 -15.915 12.403 1.00 1.00 O ATOM 766 CB TYR A 49 62.408 -14.618 14.814 1.00 1.00 C ATOM 767 CG TYR A 49 61.659 -13.355 15.176 1.00 1.00 C ATOM 768 CD1 TYR A 49 62.227 -12.103 14.913 1.00 1.00 C ATOM 769 CD2 TYR A 49 60.398 -13.437 15.778 1.00 1.00 C ATOM 770 CE1 TYR A 49 61.532 -10.934 15.251 1.00 1.00 C ATOM 771 CE2 TYR A 49 59.704 -12.270 16.117 1.00 1.00 C ATOM 772 CZ TYR A 49 60.271 -11.019 15.854 1.00 1.00 C ATOM 773 OH TYR A 49 59.586 -9.868 16.190 1.00 1.00 O ATOM 0 H TYR A 49 60.176 -15.321 13.941 1.00 1.00 H new ATOM 0 HA TYR A 49 62.408 -14.094 12.727 1.00 1.00 H new ATOM 0 HB2 TYR A 49 62.080 -15.441 15.449 1.00 1.00 H new ATOM 0 HB3 TYR A 49 63.475 -14.483 14.992 1.00 1.00 H new ATOM 0 HD1 TYR A 49 63.200 -12.038 14.450 1.00 1.00 H new ATOM 0 HD2 TYR A 49 59.960 -14.403 15.981 1.00 1.00 H new ATOM 0 HE1 TYR A 49 61.969 -9.968 15.046 1.00 1.00 H new ATOM 0 HE2 TYR A 49 58.731 -12.335 16.581 1.00 1.00 H new ATOM 0 HH TYR A 49 58.727 -10.106 16.598 1.00 1.00 H new ATOM 783 N SER A 50 62.617 -17.353 13.157 1.00 1.00 N ATOM 784 CA SER A 50 63.425 -18.513 12.792 1.00 1.00 C ATOM 785 C SER A 50 63.643 -18.557 11.286 1.00 1.00 C ATOM 786 O SER A 50 64.743 -18.852 10.816 1.00 1.00 O ATOM 787 CB SER A 50 62.739 -19.802 13.252 1.00 1.00 C ATOM 788 OG SER A 50 63.560 -20.917 12.923 1.00 1.00 O ATOM 0 H SER A 50 61.718 -17.572 13.587 1.00 1.00 H new ATOM 0 HA SER A 50 64.392 -18.427 13.287 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.564 -19.770 14.327 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.765 -19.900 12.773 1.00 1.00 H new ATOM 0 HG SER A 50 63.123 -21.743 13.218 1.00 1.00 H new ATOM 794 N GLY A 51 62.591 -18.260 10.534 1.00 1.00 N ATOM 795 CA GLY A 51 62.687 -18.273 9.076 1.00 1.00 C ATOM 796 C GLY A 51 63.345 -16.997 8.563 1.00 1.00 C ATOM 797 O GLY A 51 63.480 -16.805 7.354 1.00 1.00 O ATOM 0 H GLY A 51 61.673 -18.010 10.901 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.264 -19.140 8.753 1.00 1.00 H new ATOM 0 HA3 GLY A 51 61.692 -18.373 8.643 1.00 1.00 H new ATOM 801 N LEU A 52 63.755 -16.129 9.484 1.00 1.00 N ATOM 802 CA LEU A 52 64.398 -14.876 9.087 1.00 1.00 C ATOM 803 C LEU A 52 65.690 -15.169 8.341 1.00 1.00 C ATOM 804 O LEU A 52 65.987 -14.522 7.337 1.00 1.00 O ATOM 805 CB LEU A 52 64.663 -13.968 10.318 1.00 1.00 C ATOM 806 CG LEU A 52 65.355 -12.634 9.924 1.00 1.00 C ATOM 807 CD1 LEU A 52 66.847 -12.855 9.581 1.00 1.00 C ATOM 808 CD2 LEU A 52 64.627 -11.987 8.733 1.00 1.00 C ATOM 0 H LEU A 52 63.657 -16.263 10.490 1.00 1.00 H new ATOM 0 HA LEU A 52 63.724 -14.337 8.421 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.719 -13.752 10.818 1.00 1.00 H new ATOM 0 HB3 LEU A 52 65.288 -14.502 11.034 1.00 1.00 H new ATOM 0 HG LEU A 52 65.302 -11.963 10.781 1.00 1.00 H new ATOM 0 HD11 LEU A 52 67.303 -11.903 9.309 1.00 1.00 H new ATOM 0 HD12 LEU A 52 67.362 -13.270 10.448 1.00 1.00 H new ATOM 0 HD13 LEU A 52 66.929 -13.548 8.744 1.00 1.00 H new ATOM 0 HD21 LEU A 52 65.122 -11.053 8.468 1.00 1.00 H new ATOM 0 HD22 LEU A 52 64.650 -12.665 7.880 1.00 1.00 H new ATOM 0 HD23 LEU A 52 63.592 -11.783 9.006 1.00 1.00 H new ATOM 820 N ASN A 53 66.451 -16.153 8.827 1.00 1.00 N ATOM 821 CA ASN A 53 67.725 -16.518 8.180 1.00 1.00 C ATOM 822 C ASN A 53 67.633 -16.387 6.667 1.00 1.00 C ATOM 823 O ASN A 53 68.605 -15.994 6.021 1.00 1.00 O ATOM 824 CB ASN A 53 68.157 -17.952 8.557 1.00 1.00 C ATOM 825 CG ASN A 53 67.046 -18.943 8.226 1.00 1.00 C ATOM 826 OD1 ASN A 53 67.291 -19.942 7.549 1.00 1.00 O ATOM 827 ND2 ASN A 53 65.837 -18.727 8.661 1.00 1.00 N ATOM 0 H ASN A 53 66.218 -16.706 9.652 1.00 1.00 H new ATOM 0 HA ASN A 53 68.480 -15.821 8.545 1.00 1.00 H new ATOM 0 HB2 ASN A 53 69.065 -18.219 8.017 1.00 1.00 H new ATOM 0 HB3 ASN A 53 68.392 -18.001 9.620 1.00 1.00 H new ATOM 0 HD21 ASN A 53 65.090 -19.386 8.441 1.00 1.00 H new ATOM 0 HD22 ASN A 53 65.637 -17.899 9.222 1.00 1.00 H new ATOM 834 N GLN A 54 66.464 -16.703 6.106 1.00 1.00 N ATOM 835 CA GLN A 54 66.258 -16.618 4.652 1.00 1.00 C ATOM 836 C GLN A 54 67.494 -17.104 3.891 1.00 1.00 C ATOM 837 O GLN A 54 67.653 -16.838 2.701 1.00 1.00 O ATOM 838 CB GLN A 54 65.906 -15.178 4.232 1.00 1.00 C ATOM 839 CG GLN A 54 67.096 -14.227 4.408 1.00 1.00 C ATOM 840 CD GLN A 54 66.738 -12.854 3.846 1.00 1.00 C ATOM 841 OE1 GLN A 54 66.227 -11.999 4.570 1.00 1.00 O ATOM 842 NE2 GLN A 54 66.968 -12.596 2.587 1.00 1.00 N ATOM 0 H GLN A 54 65.648 -17.019 6.630 1.00 1.00 H new ATOM 0 HA GLN A 54 65.421 -17.269 4.398 1.00 1.00 H new ATOM 0 HB2 GLN A 54 65.586 -15.171 3.190 1.00 1.00 H new ATOM 0 HB3 GLN A 54 65.065 -14.821 4.826 1.00 1.00 H new ATOM 0 HG2 GLN A 54 67.355 -14.143 5.463 1.00 1.00 H new ATOM 0 HG3 GLN A 54 67.972 -14.625 3.895 1.00 1.00 H new ATOM 0 HE21 GLN A 54 67.391 -13.306 1.990 1.00 1.00 H new ATOM 0 HE22 GLN A 54 66.724 -11.684 2.200 1.00 1.00 H new ATOM 851 N ARG A 55 68.369 -17.801 4.598 1.00 1.00 N ATOM 852 CA ARG A 55 69.600 -18.311 3.999 1.00 1.00 C ATOM 853 C ARG A 55 70.526 -17.151 3.610 1.00 1.00 C ATOM 854 O ARG A 55 70.153 -16.282 2.821 1.00 1.00 O ATOM 855 CB ARG A 55 69.245 -19.233 2.793 1.00 1.00 C ATOM 856 CG ARG A 55 69.730 -18.684 1.429 1.00 1.00 C ATOM 857 CD ARG A 55 71.275 -18.631 1.354 1.00 1.00 C ATOM 858 NE ARG A 55 71.740 -19.385 0.195 1.00 1.00 N ATOM 859 CZ ARG A 55 71.781 -18.838 -1.016 1.00 1.00 C ATOM 860 NH1 ARG A 55 71.444 -17.590 -1.179 1.00 1.00 N ATOM 861 NH2 ARG A 55 72.161 -19.549 -2.040 1.00 1.00 N ATOM 0 H ARG A 55 68.254 -18.028 5.586 1.00 1.00 H new ATOM 0 HA ARG A 55 70.148 -18.914 4.723 1.00 1.00 H new ATOM 0 HB2 ARG A 55 69.685 -20.217 2.957 1.00 1.00 H new ATOM 0 HB3 ARG A 55 68.164 -19.370 2.757 1.00 1.00 H new ATOM 0 HG2 ARG A 55 69.347 -19.314 0.626 1.00 1.00 H new ATOM 0 HG3 ARG A 55 69.323 -17.685 1.272 1.00 1.00 H new ATOM 0 HD2 ARG A 55 71.609 -17.596 1.284 1.00 1.00 H new ATOM 0 HD3 ARG A 55 71.707 -19.045 2.265 1.00 1.00 H new ATOM 0 HE ARG A 55 72.040 -20.352 0.316 1.00 1.00 H new ATOM 0 HH11 ARG A 55 71.149 -17.033 -0.377 1.00 1.00 H new ATOM 0 HH12 ARG A 55 71.476 -17.170 -2.108 1.00 1.00 H new ATOM 0 HH21 ARG A 55 72.427 -20.525 -1.912 1.00 1.00 H new ATOM 0 HH22 ARG A 55 72.192 -19.129 -2.969 1.00 1.00 H new ATOM 875 N ALA A 56 71.731 -17.161 4.205 1.00 1.00 N ATOM 876 CA ALA A 56 72.770 -16.134 3.974 1.00 1.00 C ATOM 877 C ALA A 56 72.277 -15.009 3.070 1.00 1.00 C ATOM 878 O ALA A 56 72.739 -14.861 1.939 1.00 1.00 O ATOM 879 CB ALA A 56 74.024 -16.769 3.353 1.00 1.00 C ATOM 0 H ALA A 56 72.017 -17.885 4.864 1.00 1.00 H new ATOM 0 HA ALA A 56 73.013 -15.706 4.947 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.779 -16.000 3.190 1.00 1.00 H new ATOM 0 HB2 ALA A 56 74.420 -17.528 4.028 1.00 1.00 H new ATOM 0 HB3 ALA A 56 73.764 -17.231 2.400 1.00 1.00 H new ATOM 885 N VAL A 57 71.331 -14.239 3.586 1.00 1.00 N ATOM 886 CA VAL A 57 70.741 -13.117 2.841 1.00 1.00 C ATOM 887 C VAL A 57 71.779 -12.446 1.935 1.00 1.00 C ATOM 888 O VAL A 57 72.951 -12.502 2.265 1.00 1.00 O ATOM 889 CB VAL A 57 70.164 -12.084 3.818 1.00 1.00 C ATOM 890 CG1 VAL A 57 71.236 -11.693 4.839 1.00 1.00 C ATOM 891 CG2 VAL A 57 69.710 -10.837 3.049 1.00 1.00 C ATOM 892 OXT VAL A 57 71.381 -11.889 0.923 1.00 1.00 O ATOM 0 H VAL A 57 70.948 -14.365 4.523 1.00 1.00 H new ATOM 0 HA VAL A 57 69.942 -13.513 2.213 1.00 1.00 H new ATOM 0 HB VAL A 57 69.308 -12.518 4.335 1.00 1.00 H new ATOM 0 HG11 VAL A 57 70.827 -10.959 5.533 1.00 1.00 H new ATOM 0 HG12 VAL A 57 71.553 -12.578 5.391 1.00 1.00 H new ATOM 0 HG13 VAL A 57 72.093 -11.263 4.320 1.00 1.00 H new ATOM 0 HG21 VAL A 57 69.301 -10.107 3.748 1.00 1.00 H new ATOM 0 HG22 VAL A 57 70.562 -10.402 2.527 1.00 1.00 H new ATOM 0 HG23 VAL A 57 68.944 -11.115 2.325 1.00 1.00 H new