USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (49 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 NoAdj-H: A 1 DAL H2 : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 1 DAL H : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 3 ACB HD2 : A 3 ACB OD2 : A 3 ACB CG :(short bond) USER MOD NoAdj-H: A 3 ACB H2 : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 3 ACB H : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H24 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H23 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 6 FGA H2 : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 6 FGA H : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 7 DAM H : A 7 DAM N : A 6 FGA CD :(H bumps) USER MOD Single : A 3 ACB OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.656 0.601 10.933 1.00 0.00 N HETATM 2 CA DAL A 1 9.551 0.708 9.746 1.00 0.00 C HETATM 3 CB DAL A 1 9.079 1.918 8.913 1.00 0.00 C HETATM 4 C DAL A 1 9.695 -0.559 8.860 1.00 0.00 C HETATM 5 O DAL A 1 10.606 -0.634 8.025 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.047 1.762 8.598 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.141 2.823 9.518 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.715 2.025 8.034 1.00 0.00 H new HETATM 0 HA DAL A 1 10.561 0.837 10.136 1.00 0.00 H new ATOM 11 N LEU A 2 8.748 -1.509 8.994 1.00 0.00 N ATOM 12 CA LEU A 2 8.713 -2.772 8.206 1.00 0.00 C ATOM 13 C LEU A 2 7.619 -2.623 7.116 1.00 0.00 C ATOM 14 O LEU A 2 7.842 -2.971 5.950 1.00 0.00 O ATOM 15 CB LEU A 2 8.439 -3.989 9.144 1.00 0.00 C ATOM 16 CG LEU A 2 9.147 -3.990 10.530 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.681 -5.094 11.502 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.676 -4.073 10.348 1.00 0.00 C ATOM 0 H LEU A 2 7.976 -1.427 9.656 1.00 0.00 H new ATOM 0 HA LEU A 2 9.674 -2.956 7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.364 -4.050 9.313 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.730 -4.896 8.615 1.00 0.00 H new ATOM 0 HG LEU A 2 8.859 -3.047 10.995 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.233 -5.011 12.438 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.615 -4.980 11.698 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.866 -6.072 11.058 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.159 -4.073 11.325 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.930 -4.991 9.818 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.021 -3.214 9.772 1.00 0.00 H new HETATM 30 C ACB A 3 4.014 -2.882 6.992 1.00 0.00 C HETATM 31 O ACB A 3 3.938 -3.364 8.144 1.00 0.00 O HETATM 32 OXT ACB A 3 3.138 -3.113 6.128 1.00 0.00 O HETATM 33 CA ACB A 3 5.233 -1.980 6.639 1.00 0.00 C HETATM 34 N ACB A 3 6.414 -2.180 7.526 1.00 0.00 N HETATM 35 CB ACB A 3 4.878 -0.501 6.238 1.00 0.00 C HETATM 36 CG ACB A 3 3.933 0.261 7.213 1.00 0.00 C HETATM 37 C4 ACB A 3 6.138 0.346 5.931 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.103 0.199 8.436 1.00 0.00 O HETATM 0 HXT ACB A 3 3.370 -2.651 5.296 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.299 -0.630 5.323 1.00 0.00 H new HETATM 0 HA ACB A 3 5.597 -2.362 5.685 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.777 0.381 6.813 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.686 -0.104 5.104 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.839 1.358 5.659 1.00 0.00 H new ATOM 45 N ARG A 4 2.940 0.975 6.647 1.00 0.00 N ATOM 46 CA ARG A 4 1.877 1.679 7.419 1.00 0.00 C ATOM 47 C ARG A 4 0.585 0.824 7.517 1.00 0.00 C ATOM 48 O ARG A 4 -0.508 1.368 7.720 1.00 0.00 O ATOM 49 CB ARG A 4 1.598 3.072 6.780 1.00 0.00 C ATOM 50 CG ARG A 4 2.717 3.705 5.911 1.00 0.00 C ATOM 51 CD ARG A 4 2.823 5.246 5.888 1.00 0.00 C ATOM 52 NE ARG A 4 1.505 5.899 6.109 1.00 0.00 N ATOM 53 CZ ARG A 4 1.291 6.947 6.922 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.240 7.536 7.638 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.066 7.418 7.014 1.00 0.00 N ATOM 0 HA ARG A 4 2.229 1.831 8.439 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.704 2.985 6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.364 3.769 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.673 3.308 6.254 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.579 3.363 4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.523 5.573 6.657 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.230 5.567 4.929 1.00 0.00 H new ATOM 0 HE ARG A 4 0.702 5.522 5.605 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.200 7.196 7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.009 8.329 8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.687 6.988 6.477 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.130 8.213 7.622 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -5.387 0.346 -0.434 1.00 0.00 C HETATM 70 O1 1ZN A 5 -5.058 -0.733 0.468 1.00 0.00 O HETATM 71 C2 1ZN A 5 -4.589 -0.364 1.795 1.00 0.00 C HETATM 72 C3 1ZN A 5 -5.716 -0.604 2.851 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.126 -0.041 2.564 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.306 1.313 2.257 1.00 0.00 C HETATM 75 C6 1ZN A 5 -8.581 1.815 2.003 1.00 0.00 C HETATM 76 C7 1ZN A 5 -9.684 0.970 2.064 1.00 0.00 C HETATM 77 C8 1ZN A 5 -9.520 -0.376 2.373 1.00 0.00 C HETATM 78 C9 1ZN A 5 -8.246 -0.879 2.631 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.183 -1.013 2.033 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.114 -0.494 1.046 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.665 -0.890 3.471 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.540 -1.830 4.439 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.047 -3.257 4.204 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.981 -1.442 5.613 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.959 -1.984 6.306 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.377 -1.488 7.637 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.735 -0.513 7.451 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.022 -2.628 8.668 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.091 -3.740 8.814 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.413 -2.058 10.054 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.423 -1.700 10.890 1.00 0.00 O HETATM 0 H9 1ZN A 5 -10.681 1.364 1.869 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.714 2.869 1.757 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.444 1.979 2.216 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.812 -1.680 2.995 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -5.378 -0.184 3.798 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -4.399 0.704 1.905 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.182 0.953 -0.001 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.030 -3.300 9.149 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.242 -4.228 7.851 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.754 -4.475 9.545 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.838 -3.129 8.223 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.198 -0.945 8.106 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.496 -2.871 5.874 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.427 -0.556 6.065 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -4.505 0.966 -0.597 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.118 -3.234 4.002 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.526 -3.692 3.351 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.858 -3.861 5.091 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.347 0.112 3.760 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.419 -0.723 0.025 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.008 0.585 1.159 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -1.160 -0.977 1.256 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.352 -2.073 1.845 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -8.121 -1.931 2.887 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -10.386 -1.036 2.413 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -5.722 -0.065 -1.386 1.00 0.00 H new HETATM 119 N FGA A 6 1.741 -1.988 10.268 1.00 0.00 N HETATM 120 CA FGA A 6 2.357 -1.559 11.555 1.00 0.00 C HETATM 121 C FGA A 6 1.791 -2.462 12.672 1.00 0.00 C HETATM 122 O FGA A 6 1.648 -2.008 13.832 1.00 0.00 O HETATM 123 CB FGA A 6 3.918 -1.493 11.579 1.00 0.00 C HETATM 124 CG FGA A 6 4.586 -1.215 12.950 1.00 0.00 C HETATM 125 CD FGA A 6 5.602 -0.048 13.031 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.120 1.088 12.990 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.796 -1.023 13.676 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.095 -2.126 13.266 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.304 -2.439 11.199 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.236 -0.717 10.883 1.00 0.00 H new HETATM 0 HA FGA A 6 2.082 -0.516 11.712 1.00 0.00 H new HETATM 133 N DAM A 7 6.952 -0.228 13.202 1.00 0.00 N HETATM 134 CM DAM A 7 7.545 -1.595 13.224 1.00 0.00 C HETATM 135 CA DAM A 7 7.882 0.908 13.256 1.00 0.00 C HETATM 136 CB DAM A 7 8.006 1.624 14.384 1.00 0.00 C HETATM 137 C DAM A 7 8.982 1.031 12.167 1.00 0.00 C HETATM 138 O DAM A 7 10.088 1.506 12.445 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.206 -1.719 12.366 1.00 0.00 H new HETATM 0 HM2 DAM A 7 8.115 -1.729 14.143 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.749 -2.338 13.179 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.697 2.466 14.422 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.416 1.363 15.263 1.00 0.00 H new TER 144 DAM A 7