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= -0.0215 X(o=-0.021,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -69:sc= 0.576 USER MOD Single : A 53 ASN :FLIP amide:sc= -3.75! C(o=-10!,f=-3.8!) USER MOD Single : A 54 GLN : amide:sc= -1.43 K(o=-1.4,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 39.153 -13.520 6.211 1.00 1.00 N ATOM 590 CA GLU A 39 38.737 -14.117 7.485 1.00 1.00 C ATOM 591 C GLU A 39 39.852 -14.972 8.118 1.00 1.00 C ATOM 592 O GLU A 39 39.949 -15.032 9.345 1.00 1.00 O ATOM 593 CB GLU A 39 37.481 -14.980 7.285 1.00 1.00 C ATOM 594 CG GLU A 39 37.036 -15.558 8.629 1.00 1.00 C ATOM 595 CD GLU A 39 35.640 -16.157 8.498 1.00 1.00 C ATOM 596 OE1 GLU A 39 35.049 -16.009 7.441 1.00 1.00 O ATOM 597 OE2 GLU A 39 35.182 -16.756 9.457 1.00 1.00 O ATOM 0 HA GLU A 39 38.517 -13.295 8.166 1.00 1.00 H new ATOM 0 HB2 GLU A 39 36.680 -14.380 6.853 1.00 1.00 H new ATOM 0 HB3 GLU A 39 37.690 -15.787 6.582 1.00 1.00 H new ATOM 0 HG2 GLU A 39 37.740 -16.323 8.957 1.00 1.00 H new ATOM 0 HG3 GLU A 39 37.036 -14.777 9.389 1.00 1.00 H new ATOM 604 N PRO A 40 40.684 -15.638 7.337 1.00 1.00 N ATOM 605 CA PRO A 40 41.787 -16.497 7.890 1.00 1.00 C ATOM 606 C PRO A 40 42.818 -15.706 8.711 1.00 1.00 C ATOM 607 O PRO A 40 43.979 -16.100 8.807 1.00 1.00 O ATOM 608 CB PRO A 40 42.428 -17.136 6.636 1.00 1.00 C ATOM 609 CG PRO A 40 41.412 -16.973 5.550 1.00 1.00 C ATOM 610 CD PRO A 40 40.682 -15.674 5.865 1.00 1.00 C ATOM 0 HA PRO A 40 41.402 -17.233 8.596 1.00 1.00 H new ATOM 0 HB2 PRO A 40 43.364 -16.641 6.377 1.00 1.00 H new ATOM 0 HB3 PRO A 40 42.659 -18.188 6.804 1.00 1.00 H new ATOM 0 HG2 PRO A 40 41.889 -16.927 4.571 1.00 1.00 H new ATOM 0 HG3 PRO A 40 40.721 -17.816 5.529 1.00 1.00 H new ATOM 0 HD2 PRO A 40 41.194 -14.811 5.440 1.00 1.00 H new ATOM 0 HD3 PRO A 40 39.669 -15.673 5.463 1.00 1.00 H new ATOM 618 N ILE A 41 42.382 -14.600 9.303 1.00 1.00 N ATOM 619 CA ILE A 41 43.264 -13.769 10.116 1.00 1.00 C ATOM 620 C ILE A 41 43.547 -14.441 11.451 1.00 1.00 C ATOM 621 O ILE A 41 44.374 -13.976 12.235 1.00 1.00 O ATOM 622 CB ILE A 41 42.618 -12.403 10.366 1.00 1.00 C ATOM 623 CG1 ILE A 41 42.438 -11.671 9.034 1.00 1.00 C ATOM 624 CG2 ILE A 41 43.510 -11.568 11.297 1.00 1.00 C ATOM 625 CD1 ILE A 41 41.538 -10.455 9.249 1.00 1.00 C ATOM 0 H ILE A 41 41.424 -14.258 9.236 1.00 1.00 H new ATOM 0 HA ILE A 41 44.202 -13.636 9.576 1.00 1.00 H new ATOM 0 HB ILE A 41 41.645 -12.546 10.836 1.00 1.00 H new ATOM 0 HG12 ILE A 41 43.406 -11.358 8.643 1.00 1.00 H new ATOM 0 HG13 ILE A 41 41.997 -12.339 8.294 1.00 1.00 H new ATOM 0 HG21 ILE A 41 43.046 -10.597 11.471 1.00 1.00 H new ATOM 0 HG22 ILE A 41 43.632 -12.088 12.247 1.00 1.00 H new ATOM 0 HG23 ILE A 41 44.486 -11.425 10.834 1.00 1.00 H new ATOM 0 HD11 ILE A 41 41.406 -9.929 8.304 1.00 1.00 H new ATOM 0 HD12 ILE A 41 40.567 -10.782 9.621 1.00 1.00 H new ATOM 0 HD13 ILE A 41 41.998 -9.786 9.976 1.00 1.00 H new ATOM 637 N ARG A 42 42.841 -15.527 11.701 1.00 1.00 N ATOM 638 CA ARG A 42 43.003 -16.258 12.956 1.00 1.00 C ATOM 639 C ARG A 42 44.470 -16.562 13.205 1.00 1.00 C ATOM 640 O ARG A 42 44.935 -16.508 14.344 1.00 1.00 O ATOM 641 CB ARG A 42 42.205 -17.565 12.923 1.00 1.00 C ATOM 642 CG ARG A 42 40.715 -17.267 12.706 1.00 1.00 C ATOM 643 CD ARG A 42 40.139 -16.500 13.905 1.00 1.00 C ATOM 644 NE ARG A 42 38.691 -16.685 13.966 1.00 1.00 N ATOM 645 CZ ARG A 42 37.884 -15.742 14.451 1.00 1.00 C ATOM 646 NH1 ARG A 42 38.376 -14.614 14.890 1.00 1.00 N ATOM 647 NH2 ARG A 42 36.596 -15.949 14.489 1.00 1.00 N ATOM 0 H ARG A 42 42.153 -15.925 11.061 1.00 1.00 H new ATOM 0 HA ARG A 42 42.626 -15.633 13.765 1.00 1.00 H new ATOM 0 HB2 ARG A 42 42.576 -18.207 12.124 1.00 1.00 H new ATOM 0 HB3 ARG A 42 42.343 -18.108 13.858 1.00 1.00 H new ATOM 0 HG2 ARG A 42 40.584 -16.682 11.796 1.00 1.00 H new ATOM 0 HG3 ARG A 42 40.168 -18.200 12.567 1.00 1.00 H new ATOM 0 HD2 ARG A 42 40.598 -16.853 14.828 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.375 -15.440 13.817 1.00 1.00 H new ATOM 0 HE ARG A 42 38.287 -17.559 13.629 1.00 1.00 H new ATOM 0 HH11 ARG A 42 39.383 -14.452 14.863 1.00 1.00 H new ATOM 0 HH12 ARG A 42 37.753 -13.896 15.260 1.00 1.00 H new ATOM 0 HH21 ARG A 42 36.211 -16.830 14.148 1.00 1.00 H new ATOM 0 HH22 ARG A 42 35.975 -15.230 14.859 1.00 1.00 H new ATOM 661 N LYS A 43 45.175 -16.873 12.126 1.00 1.00 N ATOM 662 CA LYS A 43 46.609 -17.188 12.157 1.00 1.00 C ATOM 663 C LYS A 43 47.287 -16.660 13.434 1.00 1.00 C ATOM 664 O LYS A 43 47.480 -15.457 13.593 1.00 1.00 O ATOM 665 CB LYS A 43 47.289 -16.573 10.925 1.00 1.00 C ATOM 666 CG LYS A 43 46.753 -15.152 10.685 1.00 1.00 C ATOM 667 CD LYS A 43 47.747 -14.359 9.831 1.00 1.00 C ATOM 668 CE LYS A 43 47.816 -14.963 8.428 1.00 1.00 C ATOM 669 NZ LYS A 43 48.539 -14.027 7.522 1.00 1.00 N ATOM 0 H LYS A 43 44.769 -16.916 11.191 1.00 1.00 H new ATOM 0 HA LYS A 43 46.715 -18.273 12.150 1.00 1.00 H new ATOM 0 HB2 LYS A 43 48.369 -16.544 11.072 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.103 -17.194 10.049 1.00 1.00 H new ATOM 0 HG2 LYS A 43 45.786 -15.198 10.185 1.00 1.00 H new ATOM 0 HG3 LYS A 43 46.595 -14.647 11.638 1.00 1.00 H new ATOM 0 HD2 LYS A 43 47.440 -13.315 9.773 1.00 1.00 H new ATOM 0 HD3 LYS A 43 48.734 -14.376 10.294 1.00 1.00 H new ATOM 0 HE2 LYS A 43 48.328 -15.925 8.459 1.00 1.00 H new ATOM 0 HE3 LYS A 43 46.811 -15.149 8.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 48.587 -14.436 6.567 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 48.033 -13.119 7.485 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 49.503 -13.871 7.881 1.00 1.00 H new ATOM 683 N GLY A 44 47.621 -17.572 14.346 1.00 1.00 N ATOM 684 CA GLY A 44 48.256 -17.200 15.623 1.00 1.00 C ATOM 685 C GLY A 44 49.148 -15.965 15.497 1.00 1.00 C ATOM 686 O GLY A 44 48.939 -14.969 16.190 1.00 1.00 O ATOM 0 H GLY A 44 47.465 -18.573 14.231 1.00 1.00 H new ATOM 0 HA2 GLY A 44 47.483 -17.011 16.368 1.00 1.00 H new ATOM 0 HA3 GLY A 44 48.851 -18.038 15.987 1.00 1.00 H new ATOM 690 N GLN A 45 50.141 -16.034 14.617 1.00 1.00 N ATOM 691 CA GLN A 45 51.052 -14.903 14.425 1.00 1.00 C ATOM 692 C GLN A 45 51.670 -14.479 15.754 1.00 1.00 C ATOM 693 O GLN A 45 51.223 -13.519 16.382 1.00 1.00 O ATOM 694 CB GLN A 45 50.275 -13.728 13.834 1.00 1.00 C ATOM 695 CG GLN A 45 51.223 -12.571 13.502 1.00 1.00 C ATOM 696 CD GLN A 45 50.413 -11.358 13.066 1.00 1.00 C ATOM 697 OE1 GLN A 45 50.553 -10.884 11.938 1.00 1.00 O ATOM 698 NE2 GLN A 45 49.563 -10.826 13.902 1.00 1.00 N ATOM 0 H GLN A 45 50.337 -16.846 14.032 1.00 1.00 H new ATOM 0 HA GLN A 45 51.851 -15.206 13.748 1.00 1.00 H new ATOM 0 HB2 GLN A 45 49.751 -14.047 12.933 1.00 1.00 H new ATOM 0 HB3 GLN A 45 49.517 -13.393 14.542 1.00 1.00 H new ATOM 0 HG2 GLN A 45 51.829 -12.322 14.373 1.00 1.00 H new ATOM 0 HG3 GLN A 45 51.910 -12.866 12.709 1.00 1.00 H new ATOM 0 HE21 GLN A 45 49.450 -11.222 14.835 1.00 1.00 H new ATOM 0 HE22 GLN A 45 49.012 -10.015 13.622 1.00 1.00 H new ATOM 707 N ARG A 46 52.702 -15.199 16.167 1.00 1.00 N ATOM 708 CA ARG A 46 53.389 -14.892 17.420 1.00 1.00 C ATOM 709 C ARG A 46 54.675 -15.700 17.542 1.00 1.00 C ATOM 710 O ARG A 46 55.646 -15.255 18.154 1.00 1.00 O ATOM 711 CB ARG A 46 52.473 -15.195 18.605 1.00 1.00 C ATOM 712 CG ARG A 46 51.956 -16.630 18.495 1.00 1.00 C ATOM 713 CD ARG A 46 51.029 -16.927 19.673 1.00 1.00 C ATOM 714 NE ARG A 46 51.787 -16.955 20.917 1.00 1.00 N ATOM 715 CZ ARG A 46 51.175 -17.068 22.089 1.00 1.00 C ATOM 716 NH1 ARG A 46 49.874 -17.146 22.139 1.00 1.00 N ATOM 717 NH2 ARG A 46 51.875 -17.099 23.191 1.00 1.00 N ATOM 0 H ARG A 46 53.083 -15.997 15.658 1.00 1.00 H new ATOM 0 HA ARG A 46 53.644 -13.832 17.422 1.00 1.00 H new ATOM 0 HB2 ARG A 46 53.016 -15.063 19.541 1.00 1.00 H new ATOM 0 HB3 ARG A 46 51.637 -14.496 18.620 1.00 1.00 H new ATOM 0 HG2 ARG A 46 51.422 -16.765 17.555 1.00 1.00 H new ATOM 0 HG3 ARG A 46 52.792 -17.330 18.490 1.00 1.00 H new ATOM 0 HD2 ARG A 46 50.249 -16.168 19.731 1.00 1.00 H new ATOM 0 HD3 ARG A 46 50.531 -17.885 19.521 1.00 1.00 H new ATOM 0 HE ARG A 46 52.804 -16.887 20.887 1.00 1.00 H new ATOM 0 HH11 ARG A 46 49.328 -17.120 21.278 1.00 1.00 H new ATOM 0 HH12 ARG A 46 49.403 -17.233 23.039 1.00 1.00 H new ATOM 0 HH21 ARG A 46 52.892 -17.036 23.151 1.00 1.00 H new ATOM 0 HH22 ARG A 46 51.404 -17.186 24.092 1.00 1.00 H new ATOM 731 N ASP A 47 54.671 -16.887 16.955 1.00 1.00 N ATOM 732 CA ASP A 47 55.835 -17.759 16.993 1.00 1.00 C ATOM 733 C ASP A 47 56.840 -17.349 15.929 1.00 1.00 C ATOM 734 O ASP A 47 57.903 -17.957 15.798 1.00 1.00 O ATOM 735 CB ASP A 47 55.408 -19.205 16.755 1.00 1.00 C ATOM 736 CG ASP A 47 54.608 -19.305 15.461 1.00 1.00 C ATOM 737 OD1 ASP A 47 54.183 -18.272 14.970 1.00 1.00 O ATOM 738 OD2 ASP A 47 54.431 -20.412 14.979 1.00 1.00 O ATOM 0 H ASP A 47 53.874 -17.269 16.446 1.00 1.00 H new ATOM 0 HA ASP A 47 56.301 -17.672 17.975 1.00 1.00 H new ATOM 0 HB2 ASP A 47 56.286 -19.848 16.700 1.00 1.00 H new ATOM 0 HB3 ASP A 47 54.806 -19.558 17.593 1.00 1.00 H new ATOM 743 N LEU A 48 56.501 -16.314 15.171 1.00 1.00 N ATOM 744 CA LEU A 48 57.391 -15.833 14.121 1.00 1.00 C ATOM 745 C LEU A 48 58.480 -14.955 14.727 1.00 1.00 C ATOM 746 O LEU A 48 59.351 -14.452 14.021 1.00 1.00 O ATOM 747 CB LEU A 48 56.597 -15.035 13.070 1.00 1.00 C ATOM 748 CG LEU A 48 57.367 -15.001 11.729 1.00 1.00 C ATOM 749 CD1 LEU A 48 57.045 -16.255 10.902 1.00 1.00 C ATOM 750 CD2 LEU A 48 56.965 -13.755 10.929 1.00 1.00 C ATOM 0 H LEU A 48 55.627 -15.796 15.261 1.00 1.00 H new ATOM 0 HA LEU A 48 57.853 -16.691 13.632 1.00 1.00 H new ATOM 0 HB2 LEU A 48 55.617 -15.489 12.923 1.00 1.00 H new ATOM 0 HB3 LEU A 48 56.428 -14.019 13.426 1.00 1.00 H new ATOM 0 HG LEU A 48 58.436 -14.972 11.941 1.00 1.00 H new ATOM 0 HD11 LEU A 48 57.593 -16.220 9.960 1.00 1.00 H new ATOM 0 HD12 LEU A 48 57.339 -17.144 11.460 1.00 1.00 H new ATOM 0 HD13 LEU A 48 55.975 -16.292 10.698 1.00 1.00 H new ATOM 0 HD21 LEU A 48 57.511 -13.737 9.986 1.00 1.00 H new ATOM 0 HD22 LEU A 48 55.894 -13.781 10.728 1.00 1.00 H new ATOM 0 HD23 LEU A 48 57.204 -12.861 11.504 1.00 1.00 H new ATOM 762 N TYR A 49 58.418 -14.772 16.045 1.00 1.00 N ATOM 763 CA TYR A 49 59.407 -13.949 16.750 1.00 1.00 C ATOM 764 C TYR A 49 60.426 -14.827 17.472 1.00 1.00 C ATOM 765 O TYR A 49 61.457 -14.339 17.937 1.00 1.00 O ATOM 766 CB TYR A 49 58.712 -13.034 17.764 1.00 1.00 C ATOM 767 CG TYR A 49 59.721 -12.070 18.338 1.00 1.00 C ATOM 768 CD1 TYR A 49 60.128 -10.960 17.588 1.00 1.00 C ATOM 769 CD2 TYR A 49 60.254 -12.286 19.615 1.00 1.00 C ATOM 770 CE1 TYR A 49 61.066 -10.064 18.116 1.00 1.00 C ATOM 771 CE2 TYR A 49 61.191 -11.391 20.143 1.00 1.00 C ATOM 772 CZ TYR A 49 61.598 -10.280 19.393 1.00 1.00 C ATOM 773 OH TYR A 49 62.522 -9.398 19.914 1.00 1.00 O ATOM 0 H TYR A 49 57.700 -15.178 16.645 1.00 1.00 H new ATOM 0 HA TYR A 49 59.927 -13.340 16.011 1.00 1.00 H new ATOM 0 HB2 TYR A 49 57.902 -12.487 17.282 1.00 1.00 H new ATOM 0 HB3 TYR A 49 58.265 -13.628 18.561 1.00 1.00 H new ATOM 0 HD1 TYR A 49 59.719 -10.795 16.602 1.00 1.00 H new ATOM 0 HD2 TYR A 49 59.942 -13.144 20.192 1.00 1.00 H new ATOM 0 HE1 TYR A 49 61.379 -9.207 17.538 1.00 1.00 H new ATOM 0 HE2 TYR A 49 61.600 -11.557 21.129 1.00 1.00 H new ATOM 0 HH TYR A 49 62.788 -9.694 20.810 1.00 1.00 H new ATOM 783 N SER A 50 60.137 -16.124 17.564 1.00 1.00 N ATOM 784 CA SER A 50 61.041 -17.056 18.234 1.00 1.00 C ATOM 785 C SER A 50 62.134 -17.528 17.281 1.00 1.00 C ATOM 786 O SER A 50 63.283 -17.702 17.679 1.00 1.00 O ATOM 787 CB SER A 50 60.256 -18.263 18.746 1.00 1.00 C ATOM 788 OG SER A 50 59.881 -19.078 17.645 1.00 1.00 O ATOM 0 H SER A 50 59.291 -16.550 17.186 1.00 1.00 H new ATOM 0 HA SER A 50 61.507 -16.539 19.073 1.00 1.00 H new ATOM 0 HB2 SER A 50 60.863 -18.836 19.447 1.00 1.00 H new ATOM 0 HB3 SER A 50 59.370 -17.932 19.287 1.00 1.00 H new ATOM 0 HG SER A 50 59.206 -18.612 17.108 1.00 1.00 H new ATOM 794 N GLY A 51 61.764 -17.738 16.023 1.00 1.00 N ATOM 795 CA GLY A 51 62.728 -18.198 15.018 1.00 1.00 C ATOM 796 C GLY A 51 63.746 -17.112 14.689 1.00 1.00 C ATOM 797 O GLY A 51 64.861 -17.407 14.257 1.00 1.00 O ATOM 0 H GLY A 51 60.816 -17.600 15.673 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.245 -19.084 15.386 1.00 1.00 H new ATOM 0 HA3 GLY A 51 62.199 -18.491 14.111 1.00 1.00 H new ATOM 801 N LEU A 52 63.355 -15.856 14.881 1.00 1.00 N ATOM 802 CA LEU A 52 64.248 -14.736 14.583 1.00 1.00 C ATOM 803 C LEU A 52 65.234 -14.513 15.725 1.00 1.00 C ATOM 804 O LEU A 52 66.144 -13.691 15.614 1.00 1.00 O ATOM 805 CB LEU A 52 63.441 -13.446 14.334 1.00 1.00 C ATOM 806 CG LEU A 52 62.828 -13.458 12.919 1.00 1.00 C ATOM 807 CD1 LEU A 52 63.911 -13.224 11.848 1.00 1.00 C ATOM 808 CD2 LEU A 52 62.138 -14.805 12.666 1.00 1.00 C ATOM 0 H LEU A 52 62.438 -15.588 15.237 1.00 1.00 H new ATOM 0 HA LEU A 52 64.805 -14.984 13.679 1.00 1.00 H new ATOM 0 HB2 LEU A 52 62.650 -13.355 15.079 1.00 1.00 H new ATOM 0 HB3 LEU A 52 64.089 -12.577 14.449 1.00 1.00 H new ATOM 0 HG LEU A 52 62.097 -12.652 12.854 1.00 1.00 H new ATOM 0 HD11 LEU A 52 63.453 -13.237 10.859 1.00 1.00 H new ATOM 0 HD12 LEU A 52 64.386 -12.257 12.016 1.00 1.00 H new ATOM 0 HD13 LEU A 52 64.661 -14.012 11.911 1.00 1.00 H new ATOM 0 HD21 LEU A 52 61.706 -14.810 11.665 1.00 1.00 H new ATOM 0 HD22 LEU A 52 62.869 -15.610 12.750 1.00 1.00 H new ATOM 0 HD23 LEU A 52 61.349 -14.954 13.403 1.00 1.00 H new ATOM 820 N ASN A 53 65.058 -15.245 16.822 1.00 1.00 N ATOM 821 CA ASN A 53 65.966 -15.095 17.962 1.00 1.00 C ATOM 822 C ASN A 53 67.415 -15.078 17.495 1.00 1.00 C ATOM 823 O ASN A 53 68.291 -14.576 18.199 1.00 1.00 O ATOM 824 CB ASN A 53 65.767 -16.223 18.989 1.00 1.00 C ATOM 825 CG ASN A 53 65.812 -17.584 18.301 1.00 1.00 C ATOM 826 OD1 ASN A 53 65.920 -17.648 17.002 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 65.747 -18.617 18.966 1.00 1.00 N flip ATOM 0 H ASN A 53 64.315 -15.932 16.948 1.00 1.00 H new ATOM 0 HA ASN A 53 65.733 -14.145 18.443 1.00 1.00 H new ATOM 0 HB2 ASN A 53 66.543 -16.169 19.753 1.00 1.00 H new ATOM 0 HB3 ASN A 53 64.811 -16.097 19.497 1.00 1.00 H new ATOM 0 HD21 ASN A 53 65.663 -18.566 19.981 1.00 1.00 H new ATOM 0 HD22 ASN A 53 65.778 -19.525 18.502 1.00 1.00 H new ATOM 834 N GLN A 54 67.673 -15.629 16.311 1.00 1.00 N ATOM 835 CA GLN A 54 69.037 -15.660 15.789 1.00 1.00 C ATOM 836 C GLN A 54 69.963 -16.321 16.808 1.00 1.00 C ATOM 837 O GLN A 54 71.170 -16.419 16.596 1.00 1.00 O ATOM 838 CB GLN A 54 69.508 -14.228 15.503 1.00 1.00 C ATOM 839 CG GLN A 54 70.735 -14.245 14.584 1.00 1.00 C ATOM 840 CD GLN A 54 71.092 -12.821 14.172 1.00 1.00 C ATOM 841 OE1 GLN A 54 72.261 -12.438 14.212 1.00 1.00 O ATOM 842 NE2 GLN A 54 70.149 -12.011 13.776 1.00 1.00 N ATOM 0 H GLN A 54 66.970 -16.053 15.705 1.00 1.00 H new ATOM 0 HA GLN A 54 69.060 -16.236 14.864 1.00 1.00 H new ATOM 0 HB2 GLN A 54 68.703 -13.660 15.036 1.00 1.00 H new ATOM 0 HB3 GLN A 54 69.753 -13.725 16.438 1.00 1.00 H new ATOM 0 HG2 GLN A 54 71.578 -14.707 15.097 1.00 1.00 H new ATOM 0 HG3 GLN A 54 70.530 -14.849 13.700 1.00 1.00 H new ATOM 0 HE21 GLN A 54 69.181 -12.332 13.744 1.00 1.00 H new ATOM 0 HE22 GLN A 54 70.379 -11.057 13.498 1.00 1.00 H new ATOM 851 N ARG A 55 69.382 -16.775 17.920 1.00 1.00 N ATOM 852 CA ARG A 55 70.161 -17.427 18.971 1.00 1.00 C ATOM 853 C ARG A 55 71.175 -16.458 19.567 1.00 1.00 C ATOM 854 O ARG A 55 72.242 -16.233 18.996 1.00 1.00 O ATOM 855 CB ARG A 55 70.900 -18.646 18.409 1.00 1.00 C ATOM 856 CG ARG A 55 71.403 -19.533 19.563 1.00 1.00 C ATOM 857 CD ARG A 55 70.317 -20.534 19.976 1.00 1.00 C ATOM 858 NE ARG A 55 70.770 -21.335 21.106 1.00 1.00 N ATOM 859 CZ ARG A 55 69.962 -22.212 21.692 1.00 1.00 C ATOM 860 NH1 ARG A 55 68.740 -22.364 21.260 1.00 1.00 N ATOM 861 NH2 ARG A 55 70.390 -22.920 22.701 1.00 1.00 N ATOM 0 H ARG A 55 68.383 -16.704 18.114 1.00 1.00 H new ATOM 0 HA ARG A 55 69.471 -17.749 19.751 1.00 1.00 H new ATOM 0 HB2 ARG A 55 70.235 -19.218 17.762 1.00 1.00 H new ATOM 0 HB3 ARG A 55 71.740 -18.321 17.795 1.00 1.00 H new ATOM 0 HG2 ARG A 55 72.302 -20.067 19.255 1.00 1.00 H new ATOM 0 HG3 ARG A 55 71.678 -18.912 20.415 1.00 1.00 H new ATOM 0 HD2 ARG A 55 69.404 -20.001 20.242 1.00 1.00 H new ATOM 0 HD3 ARG A 55 70.073 -21.184 19.135 1.00 1.00 H new ATOM 0 HE ARG A 55 71.722 -21.221 21.453 1.00 1.00 H new ATOM 0 HH11 ARG A 55 68.405 -21.809 20.472 1.00 1.00 H new ATOM 0 HH12 ARG A 55 68.120 -23.037 21.710 1.00 1.00 H new ATOM 0 HH21 ARG A 55 71.345 -22.800 23.040 1.00 1.00 H new ATOM 0 HH22 ARG A 55 69.770 -23.593 23.151 1.00 1.00 H new ATOM 875 N ALA A 56 70.835 -15.890 20.719 1.00 1.00 N ATOM 876 CA ALA A 56 71.730 -14.942 21.390 1.00 1.00 C ATOM 877 C ALA A 56 72.380 -14.009 20.375 1.00 1.00 C ATOM 878 O ALA A 56 73.603 -13.987 20.230 1.00 1.00 O ATOM 879 CB ALA A 56 72.819 -15.699 22.151 1.00 1.00 C ATOM 0 H ALA A 56 69.956 -16.064 21.207 1.00 1.00 H new ATOM 0 HA ALA A 56 71.140 -14.350 22.090 1.00 1.00 H new ATOM 0 HB1 ALA A 56 73.479 -14.987 22.646 1.00 1.00 H new ATOM 0 HB2 ALA A 56 72.358 -16.346 22.897 1.00 1.00 H new ATOM 0 HB3 ALA A 56 73.397 -16.304 21.453 1.00 1.00 H new ATOM 885 N VAL A 57 71.549 -13.246 19.680 1.00 1.00 N ATOM 886 CA VAL A 57 72.036 -12.306 18.669 1.00 1.00 C ATOM 887 C VAL A 57 72.873 -13.033 17.620 1.00 1.00 C ATOM 888 O VAL A 57 73.069 -12.472 16.555 1.00 1.00 O ATOM 889 CB VAL A 57 72.878 -11.217 19.336 1.00 1.00 C ATOM 890 CG1 VAL A 57 73.473 -10.300 18.267 1.00 1.00 C ATOM 891 CG2 VAL A 57 71.992 -10.395 20.275 1.00 1.00 C ATOM 892 OXT VAL A 57 73.304 -14.141 17.895 1.00 1.00 O ATOM 0 H VAL A 57 70.535 -13.256 19.794 1.00 1.00 H new ATOM 0 HA VAL A 57 71.177 -11.850 18.176 1.00 1.00 H new ATOM 0 HB VAL A 57 73.685 -11.680 19.904 1.00 1.00 H new ATOM 0 HG11 VAL A 57 74.072 -9.525 18.745 1.00 1.00 H new ATOM 0 HG12 VAL A 57 74.103 -10.884 17.596 1.00 1.00 H new ATOM 0 HG13 VAL A 57 72.668 -9.836 17.697 1.00 1.00 H new ATOM 0 HG21 VAL A 57 72.590 -9.618 20.752 1.00 1.00 H new ATOM 0 HG22 VAL A 57 71.186 -9.934 19.704 1.00 1.00 H new ATOM 0 HG23 VAL A 57 71.568 -11.047 21.039 1.00 1.00 H new