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 : amide:sc= -0.0869 X(o=-0.087,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 162:sc= -0.616 USER MOD Single : A 53 ASN : amide:sc= -4.48! C(o=-4.5!,f=-15!) USER MOD Single : A 54 GLN :FLIP amide:sc=-3.1e-05 F(o=-1.1,f=-3.1e-05) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 39.169 -14.023 8.821 1.00 1.00 N ATOM 590 CA GLU A 39 38.551 -14.577 10.030 1.00 1.00 C ATOM 591 C GLU A 39 39.431 -14.316 11.256 1.00 1.00 C ATOM 592 O GLU A 39 39.836 -15.252 11.943 1.00 1.00 O ATOM 593 CB GLU A 39 38.345 -16.089 9.866 1.00 1.00 C ATOM 594 CG GLU A 39 39.657 -16.763 9.432 1.00 1.00 C ATOM 595 CD GLU A 39 39.858 -16.620 7.927 1.00 1.00 C ATOM 596 OE1 GLU A 39 39.122 -15.861 7.319 1.00 1.00 O ATOM 597 OE2 GLU A 39 40.741 -17.279 7.400 1.00 1.00 O ATOM 0 HA GLU A 39 37.588 -14.089 10.176 1.00 1.00 H new ATOM 0 HB2 GLU A 39 38.001 -16.520 10.806 1.00 1.00 H new ATOM 0 HB3 GLU A 39 37.568 -16.279 9.125 1.00 1.00 H new ATOM 0 HG2 GLU A 39 40.497 -16.313 9.961 1.00 1.00 H new ATOM 0 HG3 GLU A 39 39.638 -17.818 9.704 1.00 1.00 H new ATOM 604 N PRO A 40 39.740 -13.070 11.541 1.00 1.00 N ATOM 605 CA PRO A 40 40.602 -12.695 12.711 1.00 1.00 C ATOM 606 C PRO A 40 39.956 -13.032 14.057 1.00 1.00 C ATOM 607 O PRO A 40 40.331 -12.482 15.095 1.00 1.00 O ATOM 608 CB PRO A 40 40.798 -11.176 12.549 1.00 1.00 C ATOM 609 CG PRO A 40 39.649 -10.717 11.706 1.00 1.00 C ATOM 610 CD PRO A 40 39.309 -11.885 10.779 1.00 1.00 C ATOM 0 HA PRO A 40 41.539 -13.252 12.717 1.00 1.00 H new ATOM 0 HB2 PRO A 40 40.801 -10.674 13.517 1.00 1.00 H new ATOM 0 HB3 PRO A 40 41.751 -10.951 12.071 1.00 1.00 H new ATOM 0 HG2 PRO A 40 38.793 -10.450 12.326 1.00 1.00 H new ATOM 0 HG3 PRO A 40 39.917 -9.830 11.132 1.00 1.00 H new ATOM 0 HD2 PRO A 40 38.243 -11.920 10.553 1.00 1.00 H new ATOM 0 HD3 PRO A 40 39.835 -11.807 9.827 1.00 1.00 H new ATOM 618 N ILE A 41 38.988 -13.937 14.028 1.00 1.00 N ATOM 619 CA ILE A 41 38.278 -14.362 15.238 1.00 1.00 C ATOM 620 C ILE A 41 38.576 -15.829 15.544 1.00 1.00 C ATOM 621 O ILE A 41 37.865 -16.469 16.321 1.00 1.00 O ATOM 622 CB ILE A 41 36.759 -14.153 15.055 1.00 1.00 C ATOM 623 CG1 ILE A 41 36.498 -12.885 14.195 1.00 1.00 C ATOM 624 CG2 ILE A 41 36.094 -13.997 16.432 1.00 1.00 C ATOM 625 CD1 ILE A 41 36.374 -13.265 12.711 1.00 1.00 C ATOM 0 H ILE A 41 38.670 -14.397 13.175 1.00 1.00 H new ATOM 0 HA ILE A 41 38.622 -13.758 16.078 1.00 1.00 H new ATOM 0 HB ILE A 41 36.335 -15.018 14.545 1.00 1.00 H new ATOM 0 HG12 ILE A 41 35.585 -12.392 14.529 1.00 1.00 H new ATOM 0 HG13 ILE A 41 37.312 -12.173 14.328 1.00 1.00 H new ATOM 0 HG21 ILE A 41 35.022 -13.849 16.304 1.00 1.00 H new ATOM 0 HG22 ILE A 41 36.268 -14.895 17.024 1.00 1.00 H new ATOM 0 HG23 ILE A 41 36.520 -13.135 16.946 1.00 1.00 H new ATOM 0 HD11 ILE A 41 36.191 -12.368 12.120 1.00 1.00 H new ATOM 0 HD12 ILE A 41 37.298 -13.737 12.378 1.00 1.00 H new ATOM 0 HD13 ILE A 41 35.544 -13.960 12.581 1.00 1.00 H new ATOM 637 N ARG A 42 39.628 -16.356 14.937 1.00 1.00 N ATOM 638 CA ARG A 42 40.004 -17.743 15.166 1.00 1.00 C ATOM 639 C ARG A 42 41.445 -17.968 14.735 1.00 1.00 C ATOM 640 O ARG A 42 41.707 -18.590 13.707 1.00 1.00 O ATOM 641 CB ARG A 42 39.077 -18.674 14.384 1.00 1.00 C ATOM 642 CG ARG A 42 39.380 -20.128 14.752 1.00 1.00 C ATOM 643 CD ARG A 42 38.461 -21.056 13.956 1.00 1.00 C ATOM 644 NE ARG A 42 38.755 -20.951 12.530 1.00 1.00 N ATOM 645 CZ ARG A 42 39.723 -21.673 11.970 1.00 1.00 C ATOM 646 NH1 ARG A 42 40.435 -22.488 12.699 1.00 1.00 N ATOM 647 NH2 ARG A 42 39.962 -21.562 10.693 1.00 1.00 N ATOM 0 H ARG A 42 40.232 -15.851 14.288 1.00 1.00 H new ATOM 0 HA ARG A 42 39.911 -17.962 16.230 1.00 1.00 H new ATOM 0 HB2 ARG A 42 38.036 -18.441 14.609 1.00 1.00 H new ATOM 0 HB3 ARG A 42 39.213 -18.523 13.313 1.00 1.00 H new ATOM 0 HG2 ARG A 42 40.423 -20.359 14.537 1.00 1.00 H new ATOM 0 HG3 ARG A 42 39.233 -20.282 15.821 1.00 1.00 H new ATOM 0 HD2 ARG A 42 38.595 -22.086 14.288 1.00 1.00 H new ATOM 0 HD3 ARG A 42 37.419 -20.795 14.141 1.00 1.00 H new ATOM 0 HE ARG A 42 38.209 -20.313 11.952 1.00 1.00 H new ATOM 0 HH11 ARG A 42 40.250 -22.572 13.699 1.00 1.00 H new ATOM 0 HH12 ARG A 42 41.177 -23.041 12.269 1.00 1.00 H new ATOM 0 HH21 ARG A 42 39.407 -20.922 10.124 1.00 1.00 H new ATOM 0 HH22 ARG A 42 40.704 -22.115 10.263 1.00 1.00 H new ATOM 661 N LYS A 43 42.383 -17.455 15.525 1.00 1.00 N ATOM 662 CA LYS A 43 43.796 -17.611 15.212 1.00 1.00 C ATOM 663 C LYS A 43 44.639 -17.507 16.485 1.00 1.00 C ATOM 664 O LYS A 43 44.413 -16.630 17.318 1.00 1.00 O ATOM 665 CB LYS A 43 44.238 -16.533 14.211 1.00 1.00 C ATOM 666 CG LYS A 43 45.571 -16.938 13.553 1.00 1.00 C ATOM 667 CD LYS A 43 45.309 -17.837 12.337 1.00 1.00 C ATOM 668 CE LYS A 43 46.635 -18.187 11.659 1.00 1.00 C ATOM 669 NZ LYS A 43 46.364 -19.061 10.484 1.00 1.00 N ATOM 0 H LYS A 43 42.191 -16.932 16.379 1.00 1.00 H new ATOM 0 HA LYS A 43 43.944 -18.596 14.768 1.00 1.00 H new ATOM 0 HB2 LYS A 43 43.472 -16.399 13.447 1.00 1.00 H new ATOM 0 HB3 LYS A 43 44.351 -15.576 14.721 1.00 1.00 H new ATOM 0 HG2 LYS A 43 46.118 -16.047 13.245 1.00 1.00 H new ATOM 0 HG3 LYS A 43 46.197 -17.463 14.275 1.00 1.00 H new ATOM 0 HD2 LYS A 43 44.798 -18.748 12.649 1.00 1.00 H new ATOM 0 HD3 LYS A 43 44.652 -17.328 11.632 1.00 1.00 H new ATOM 0 HE2 LYS A 43 47.147 -17.278 11.342 1.00 1.00 H new ATOM 0 HE3 LYS A 43 47.294 -18.696 12.362 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 47.261 -19.303 10.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 45.892 -19.932 10.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 45.749 -18.559 9.812 1.00 1.00 H new ATOM 683 N GLY A 44 45.607 -18.407 16.629 1.00 1.00 N ATOM 684 CA GLY A 44 46.478 -18.404 17.808 1.00 1.00 C ATOM 685 C GLY A 44 47.317 -17.128 17.883 1.00 1.00 C ATOM 686 O GLY A 44 47.408 -16.499 18.937 1.00 1.00 O ATOM 0 H GLY A 44 45.810 -19.143 15.953 1.00 1.00 H new ATOM 0 HA2 GLY A 44 45.872 -18.495 18.709 1.00 1.00 H new ATOM 0 HA3 GLY A 44 47.136 -19.272 17.777 1.00 1.00 H new ATOM 690 N GLN A 45 47.932 -16.748 16.764 1.00 1.00 N ATOM 691 CA GLN A 45 48.765 -15.542 16.736 1.00 1.00 C ATOM 692 C GLN A 45 49.735 -15.533 17.906 1.00 1.00 C ATOM 693 O GLN A 45 49.535 -14.818 18.887 1.00 1.00 O ATOM 694 CB GLN A 45 47.884 -14.299 16.805 1.00 1.00 C ATOM 695 CG GLN A 45 47.133 -14.145 15.487 1.00 1.00 C ATOM 696 CD GLN A 45 46.200 -12.939 15.552 1.00 1.00 C ATOM 697 OE1 GLN A 45 46.627 -11.812 15.302 1.00 1.00 O ATOM 698 NE2 GLN A 45 44.946 -13.107 15.874 1.00 1.00 N ATOM 0 H GLN A 45 47.873 -17.247 15.877 1.00 1.00 H new ATOM 0 HA GLN A 45 49.332 -15.540 15.805 1.00 1.00 H new ATOM 0 HB2 GLN A 45 47.179 -14.384 17.632 1.00 1.00 H new ATOM 0 HB3 GLN A 45 48.494 -13.416 16.995 1.00 1.00 H new ATOM 0 HG2 GLN A 45 47.842 -14.022 14.668 1.00 1.00 H new ATOM 0 HG3 GLN A 45 46.559 -15.048 15.279 1.00 1.00 H new ATOM 0 HE21 GLN A 45 44.593 -14.041 16.081 1.00 1.00 H new ATOM 0 HE22 GLN A 45 44.319 -12.304 15.919 1.00 1.00 H new ATOM 707 N ARG A 46 50.792 -16.324 17.789 1.00 1.00 N ATOM 708 CA ARG A 46 51.795 -16.395 18.839 1.00 1.00 C ATOM 709 C ARG A 46 53.051 -17.089 18.331 1.00 1.00 C ATOM 710 O ARG A 46 54.100 -17.038 18.973 1.00 1.00 O ATOM 711 CB ARG A 46 51.242 -17.161 20.050 1.00 1.00 C ATOM 712 CG ARG A 46 52.303 -17.220 21.182 1.00 1.00 C ATOM 713 CD ARG A 46 52.968 -18.601 21.229 1.00 1.00 C ATOM 714 NE ARG A 46 52.007 -19.599 21.679 1.00 1.00 N ATOM 715 CZ ARG A 46 52.328 -20.885 21.734 1.00 1.00 C ATOM 716 NH1 ARG A 46 53.519 -21.274 21.372 1.00 1.00 N ATOM 717 NH2 ARG A 46 51.450 -21.757 22.148 1.00 1.00 N ATOM 0 H ARG A 46 50.976 -16.921 16.983 1.00 1.00 H new ATOM 0 HA ARG A 46 52.047 -15.378 19.139 1.00 1.00 H new ATOM 0 HB2 ARG A 46 50.338 -16.674 20.415 1.00 1.00 H new ATOM 0 HB3 ARG A 46 50.962 -18.171 19.752 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.059 -16.452 21.019 1.00 1.00 H new ATOM 0 HG3 ARG A 46 51.832 -17.005 22.141 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.345 -18.866 20.241 1.00 1.00 H new ATOM 0 HD3 ARG A 46 53.825 -18.579 21.902 1.00 1.00 H new ATOM 0 HE ARG A 46 51.071 -19.304 21.957 1.00 1.00 H new ATOM 0 HH11 ARG A 46 54.202 -20.590 21.047 1.00 1.00 H new ATOM 0 HH12 ARG A 46 53.767 -22.262 21.414 1.00 1.00 H new ATOM 0 HH21 ARG A 46 50.519 -21.449 22.429 1.00 1.00 H new ATOM 0 HH22 ARG A 46 51.695 -22.746 22.191 1.00 1.00 H new ATOM 731 N ASP A 47 52.938 -17.735 17.171 1.00 1.00 N ATOM 732 CA ASP A 47 54.080 -18.438 16.581 1.00 1.00 C ATOM 733 C ASP A 47 54.827 -17.522 15.626 1.00 1.00 C ATOM 734 O ASP A 47 55.849 -17.902 15.056 1.00 1.00 O ATOM 735 CB ASP A 47 53.616 -19.688 15.821 1.00 1.00 C ATOM 736 CG ASP A 47 54.818 -20.558 15.461 1.00 1.00 C ATOM 737 OD1 ASP A 47 55.746 -20.609 16.251 1.00 1.00 O ATOM 738 OD2 ASP A 47 54.790 -21.161 14.400 1.00 1.00 O ATOM 0 H ASP A 47 52.078 -17.787 16.625 1.00 1.00 H new ATOM 0 HA ASP A 47 54.744 -18.739 17.392 1.00 1.00 H new ATOM 0 HB2 ASP A 47 52.916 -20.256 16.433 1.00 1.00 H new ATOM 0 HB3 ASP A 47 53.084 -19.396 14.916 1.00 1.00 H new ATOM 743 N LEU A 48 54.306 -16.311 15.446 1.00 1.00 N ATOM 744 CA LEU A 48 54.935 -15.355 14.542 1.00 1.00 C ATOM 745 C LEU A 48 56.102 -14.659 15.236 1.00 1.00 C ATOM 746 O LEU A 48 56.831 -13.883 14.616 1.00 1.00 O ATOM 747 CB LEU A 48 53.902 -14.310 14.081 1.00 1.00 C ATOM 748 CG LEU A 48 54.346 -13.673 12.744 1.00 1.00 C ATOM 749 CD1 LEU A 48 53.861 -14.527 11.564 1.00 1.00 C ATOM 750 CD2 LEU A 48 53.755 -12.263 12.615 1.00 1.00 C ATOM 0 H LEU A 48 53.462 -15.972 15.907 1.00 1.00 H new ATOM 0 HA LEU A 48 55.313 -15.892 13.672 1.00 1.00 H new ATOM 0 HB2 LEU A 48 52.926 -14.781 13.961 1.00 1.00 H new ATOM 0 HB3 LEU A 48 53.792 -13.537 14.842 1.00 1.00 H new ATOM 0 HG LEU A 48 55.435 -13.619 12.731 1.00 1.00 H new ATOM 0 HD11 LEU A 48 54.180 -14.068 10.628 1.00 1.00 H new ATOM 0 HD12 LEU A 48 54.285 -15.528 11.641 1.00 1.00 H new ATOM 0 HD13 LEU A 48 52.773 -14.592 11.585 1.00 1.00 H new ATOM 0 HD21 LEU A 48 54.072 -11.821 11.671 1.00 1.00 H new ATOM 0 HD22 LEU A 48 52.667 -12.321 12.641 1.00 1.00 H new ATOM 0 HD23 LEU A 48 54.106 -11.645 13.441 1.00 1.00 H new ATOM 762 N TYR A 49 56.276 -14.941 16.529 1.00 1.00 N ATOM 763 CA TYR A 49 57.362 -14.336 17.305 1.00 1.00 C ATOM 764 C TYR A 49 58.441 -15.368 17.619 1.00 1.00 C ATOM 765 O TYR A 49 59.629 -15.044 17.658 1.00 1.00 O ATOM 766 CB TYR A 49 56.813 -13.746 18.611 1.00 1.00 C ATOM 767 CG TYR A 49 55.806 -12.667 18.289 1.00 1.00 C ATOM 768 CD1 TYR A 49 56.246 -11.390 17.920 1.00 1.00 C ATOM 769 CD2 TYR A 49 54.433 -12.941 18.361 1.00 1.00 C ATOM 770 CE1 TYR A 49 55.316 -10.387 17.622 1.00 1.00 C ATOM 771 CE2 TYR A 49 53.503 -11.937 18.062 1.00 1.00 C ATOM 772 CZ TYR A 49 53.945 -10.660 17.692 1.00 1.00 C ATOM 773 OH TYR A 49 53.028 -9.671 17.399 1.00 1.00 O ATOM 0 H TYR A 49 55.683 -15.580 17.059 1.00 1.00 H new ATOM 0 HA TYR A 49 57.805 -13.539 16.708 1.00 1.00 H new ATOM 0 HB2 TYR A 49 56.345 -14.529 19.208 1.00 1.00 H new ATOM 0 HB3 TYR A 49 57.627 -13.333 19.207 1.00 1.00 H new ATOM 0 HD1 TYR A 49 57.304 -11.179 17.865 1.00 1.00 H new ATOM 0 HD2 TYR A 49 54.093 -13.925 18.647 1.00 1.00 H new ATOM 0 HE1 TYR A 49 55.657 -9.402 17.338 1.00 1.00 H new ATOM 0 HE2 TYR A 49 52.445 -12.147 18.117 1.00 1.00 H new ATOM 0 HH TYR A 49 52.120 -10.028 17.495 1.00 1.00 H new ATOM 783 N SER A 50 58.025 -16.610 17.843 1.00 1.00 N ATOM 784 CA SER A 50 58.972 -17.674 18.151 1.00 1.00 C ATOM 785 C SER A 50 59.806 -18.035 16.925 1.00 1.00 C ATOM 786 O SER A 50 61.004 -18.292 17.030 1.00 1.00 O ATOM 787 CB SER A 50 58.219 -18.909 18.638 1.00 1.00 C ATOM 788 OG SER A 50 57.312 -19.330 17.627 1.00 1.00 O ATOM 0 H SER A 50 57.048 -16.902 17.817 1.00 1.00 H new ATOM 0 HA SER A 50 59.643 -17.319 18.933 1.00 1.00 H new ATOM 0 HB2 SER A 50 58.921 -19.710 18.871 1.00 1.00 H new ATOM 0 HB3 SER A 50 57.679 -18.682 19.557 1.00 1.00 H new ATOM 0 HG SER A 50 57.040 -20.256 17.797 1.00 1.00 H new ATOM 794 N GLY A 51 59.161 -18.062 15.762 1.00 1.00 N ATOM 795 CA GLY A 51 59.861 -18.404 14.523 1.00 1.00 C ATOM 796 C GLY A 51 60.594 -17.192 13.955 1.00 1.00 C ATOM 797 O GLY A 51 61.423 -17.322 13.053 1.00 1.00 O ATOM 0 H GLY A 51 58.169 -17.855 15.649 1.00 1.00 H new ATOM 0 HA2 GLY A 51 60.573 -19.207 14.713 1.00 1.00 H new ATOM 0 HA3 GLY A 51 59.147 -18.778 13.789 1.00 1.00 H new ATOM 801 N LEU A 52 60.273 -16.011 14.480 1.00 1.00 N ATOM 802 CA LEU A 52 60.900 -14.781 14.006 1.00 1.00 C ATOM 803 C LEU A 52 62.383 -14.793 14.337 1.00 1.00 C ATOM 804 O LEU A 52 63.214 -14.356 13.546 1.00 1.00 O ATOM 805 CB LEU A 52 60.213 -13.540 14.629 1.00 1.00 C ATOM 806 CG LEU A 52 60.237 -12.353 13.647 1.00 1.00 C ATOM 807 CD1 LEU A 52 61.682 -12.064 13.210 1.00 1.00 C ATOM 808 CD2 LEU A 52 59.348 -12.661 12.412 1.00 1.00 C ATOM 0 H LEU A 52 59.590 -15.881 15.226 1.00 1.00 H new ATOM 0 HA LEU A 52 60.782 -14.724 12.924 1.00 1.00 H new ATOM 0 HB2 LEU A 52 59.183 -13.781 14.890 1.00 1.00 H new ATOM 0 HB3 LEU A 52 60.720 -13.264 15.554 1.00 1.00 H new ATOM 0 HG LEU A 52 59.839 -11.470 14.147 1.00 1.00 H new ATOM 0 HD11 LEU A 52 61.691 -11.224 12.516 1.00 1.00 H new ATOM 0 HD12 LEU A 52 62.284 -11.819 14.085 1.00 1.00 H new ATOM 0 HD13 LEU A 52 62.097 -12.944 12.719 1.00 1.00 H new ATOM 0 HD21 LEU A 52 59.373 -11.815 11.725 1.00 1.00 H new ATOM 0 HD22 LEU A 52 59.724 -13.550 11.906 1.00 1.00 H new ATOM 0 HD23 LEU A 52 58.322 -12.835 12.736 1.00 1.00 H new ATOM 820 N ASN A 53 62.708 -15.293 15.519 1.00 1.00 N ATOM 821 CA ASN A 53 64.104 -15.344 15.936 1.00 1.00 C ATOM 822 C ASN A 53 64.970 -15.935 14.836 1.00 1.00 C ATOM 823 O ASN A 53 66.134 -15.562 14.688 1.00 1.00 O ATOM 824 CB ASN A 53 64.256 -16.178 17.215 1.00 1.00 C ATOM 825 CG ASN A 53 63.602 -17.541 17.013 1.00 1.00 C ATOM 826 OD1 ASN A 53 63.125 -17.842 15.922 1.00 1.00 O ATOM 827 ND2 ASN A 53 63.552 -18.388 18.005 1.00 1.00 N ATOM 0 H ASN A 53 62.041 -15.663 16.196 1.00 1.00 H new ATOM 0 HA ASN A 53 64.432 -14.324 16.136 1.00 1.00 H new ATOM 0 HB2 ASN A 53 65.311 -16.301 17.458 1.00 1.00 H new ATOM 0 HB3 ASN A 53 63.793 -15.662 18.056 1.00 1.00 H new ATOM 0 HD21 ASN A 53 63.116 -19.301 17.875 1.00 1.00 H new ATOM 0 HD22 ASN A 53 63.949 -18.137 18.911 1.00 1.00 H new ATOM 834 N GLN A 54 64.405 -16.861 14.064 1.00 1.00 N ATOM 835 CA GLN A 54 65.148 -17.512 12.984 1.00 1.00 C ATOM 836 C GLN A 54 66.549 -17.903 13.446 1.00 1.00 C ATOM 837 O GLN A 54 67.391 -18.280 12.632 1.00 1.00 O ATOM 838 CB GLN A 54 65.251 -16.587 11.775 1.00 1.00 C ATOM 839 CG GLN A 54 63.872 -16.433 11.142 1.00 1.00 C ATOM 840 CD GLN A 54 63.960 -15.516 9.932 1.00 1.00 C ATOM 841 OE1 GLN A 54 64.941 -14.661 9.846 1.00 1.00 O flip ATOM 842 NE2 GLN A 54 63.112 -15.577 9.042 1.00 1.00 N flip ATOM 0 H GLN A 54 63.440 -17.177 14.164 1.00 1.00 H new ATOM 0 HA GLN A 54 64.605 -18.414 12.702 1.00 1.00 H new ATOM 0 HB2 GLN A 54 65.636 -15.613 12.079 1.00 1.00 H new ATOM 0 HB3 GLN A 54 65.954 -16.995 11.049 1.00 1.00 H new ATOM 0 HG2 GLN A 54 63.488 -17.408 10.843 1.00 1.00 H new ATOM 0 HG3 GLN A 54 63.171 -16.024 11.870 1.00 1.00 H new ATOM 0 HE21 GLN A 54 62.346 -16.247 9.112 1.00 1.00 H new ATOM 0 HE22 GLN A 54 63.175 -14.958 8.234 1.00 1.00 H new ATOM 851 N ARG A 55 66.794 -17.814 14.759 1.00 1.00 N ATOM 852 CA ARG A 55 68.105 -18.153 15.334 1.00 1.00 C ATOM 853 C ARG A 55 69.239 -17.649 14.448 1.00 1.00 C ATOM 854 O ARG A 55 70.377 -18.101 14.560 1.00 1.00 O ATOM 855 CB ARG A 55 68.252 -19.667 15.523 1.00 1.00 C ATOM 856 CG ARG A 55 68.101 -20.396 14.179 1.00 1.00 C ATOM 857 CD ARG A 55 68.435 -21.875 14.356 1.00 1.00 C ATOM 858 NE ARG A 55 67.478 -22.502 15.262 1.00 1.00 N ATOM 859 CZ ARG A 55 67.820 -23.549 16.007 1.00 1.00 C ATOM 860 NH1 ARG A 55 69.024 -24.043 15.922 1.00 1.00 N ATOM 861 NH2 ARG A 55 66.949 -24.086 16.815 1.00 1.00 N ATOM 0 H ARG A 55 66.103 -17.510 15.445 1.00 1.00 H new ATOM 0 HA ARG A 55 68.164 -17.664 16.306 1.00 1.00 H new ATOM 0 HB2 ARG A 55 69.226 -19.892 15.958 1.00 1.00 H new ATOM 0 HB3 ARG A 55 67.499 -20.026 16.225 1.00 1.00 H new ATOM 0 HG2 ARG A 55 67.083 -20.285 13.807 1.00 1.00 H new ATOM 0 HG3 ARG A 55 68.762 -19.950 13.436 1.00 1.00 H new ATOM 0 HD2 ARG A 55 68.415 -22.378 13.389 1.00 1.00 H new ATOM 0 HD3 ARG A 55 69.445 -21.983 14.751 1.00 1.00 H new ATOM 0 HE ARG A 55 66.530 -22.131 15.325 1.00 1.00 H new ATOM 0 HH11 ARG A 55 69.702 -23.626 15.284 1.00 1.00 H new ATOM 0 HH12 ARG A 55 69.287 -24.846 16.493 1.00 1.00 H new ATOM 0 HH21 ARG A 55 66.006 -23.703 16.875 1.00 1.00 H new ATOM 0 HH22 ARG A 55 67.211 -24.889 17.387 1.00 1.00 H new ATOM 875 N ALA A 56 68.907 -16.723 13.560 1.00 1.00 N ATOM 876 CA ALA A 56 69.885 -16.160 12.633 1.00 1.00 C ATOM 877 C ALA A 56 69.497 -14.746 12.223 1.00 1.00 C ATOM 878 O ALA A 56 69.332 -14.455 11.038 1.00 1.00 O ATOM 879 CB ALA A 56 69.972 -17.038 11.387 1.00 1.00 C ATOM 0 H ALA A 56 67.966 -16.343 13.460 1.00 1.00 H new ATOM 0 HA ALA A 56 70.852 -16.124 13.135 1.00 1.00 H new ATOM 0 HB1 ALA A 56 70.702 -16.617 10.696 1.00 1.00 H new ATOM 0 HB2 ALA A 56 70.280 -18.044 11.672 1.00 1.00 H new ATOM 0 HB3 ALA A 56 68.996 -17.080 10.903 1.00 1.00 H new ATOM 885 N VAL A 57 69.359 -13.868 13.211 1.00 1.00 N ATOM 886 CA VAL A 57 68.995 -12.469 12.959 1.00 1.00 C ATOM 887 C VAL A 57 70.099 -11.539 13.453 1.00 1.00 C ATOM 888 O VAL A 57 70.402 -10.587 12.752 1.00 1.00 O ATOM 889 CB VAL A 57 67.687 -12.129 13.678 1.00 1.00 C ATOM 890 CG1 VAL A 57 67.904 -12.186 15.192 1.00 1.00 C ATOM 891 CG2 VAL A 57 67.240 -10.720 13.280 1.00 1.00 C ATOM 892 OXT VAL A 57 70.627 -11.795 14.521 1.00 1.00 O ATOM 0 H VAL A 57 69.493 -14.096 14.196 1.00 1.00 H new ATOM 0 HA VAL A 57 68.865 -12.334 11.885 1.00 1.00 H new ATOM 0 HB VAL A 57 66.920 -12.849 13.395 1.00 1.00 H new ATOM 0 HG11 VAL A 57 66.972 -11.944 15.703 1.00 1.00 H new ATOM 0 HG12 VAL A 57 68.223 -13.189 15.476 1.00 1.00 H new ATOM 0 HG13 VAL A 57 68.671 -11.466 15.477 1.00 1.00 H new ATOM 0 HG21 VAL A 57 66.309 -10.476 13.791 1.00 1.00 H new ATOM 0 HG22 VAL A 57 68.009 -10.001 13.563 1.00 1.00 H new ATOM 0 HG23 VAL A 57 67.084 -10.679 12.202 1.00 1.00 H new