USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, 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 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 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.757 1.107 10.529 1.00 0.00 N HETATM 2 CA DAL A 1 9.793 0.842 9.491 1.00 0.00 C HETATM 3 CB DAL A 1 9.560 1.834 8.333 1.00 0.00 C HETATM 4 C DAL A 1 9.895 -0.616 8.968 1.00 0.00 C HETATM 5 O DAL A 1 10.918 -1.002 8.391 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.563 1.684 7.920 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.648 2.855 8.705 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.304 1.666 7.554 1.00 0.00 H new HETATM 0 HA DAL A 1 10.759 0.988 9.975 1.00 0.00 H new HETATM 0 H DAL A 1 8.067 1.844 10.384 1.00 0.00 H new ATOM 11 N LEU A 2 8.799 -1.387 9.109 1.00 0.00 N ATOM 12 CA LEU A 2 8.681 -2.777 8.587 1.00 0.00 C ATOM 13 C LEU A 2 7.606 -2.778 7.468 1.00 0.00 C ATOM 14 O LEU A 2 7.865 -3.230 6.347 1.00 0.00 O ATOM 15 CB LEU A 2 8.318 -3.761 9.744 1.00 0.00 C ATOM 16 CG LEU A 2 9.049 -3.558 11.103 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.374 -4.230 12.316 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.513 -4.032 10.997 1.00 0.00 C ATOM 0 H LEU A 2 7.959 -1.066 9.591 1.00 0.00 H new ATOM 0 HA LEU A 2 9.630 -3.116 8.172 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.245 -3.691 9.923 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.518 -4.776 9.400 1.00 0.00 H new ATOM 0 HG LEU A 2 8.998 -2.486 11.294 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.958 -4.031 13.214 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.368 -3.829 12.441 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.318 -5.306 12.151 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.013 -3.885 11.954 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.535 -5.090 10.735 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.027 -3.457 10.227 1.00 0.00 H new HETATM 30 C ACB A 3 4.095 -2.972 7.060 1.00 0.00 C HETATM 31 O ACB A 3 4.018 -3.562 8.162 1.00 0.00 O HETATM 32 OXT ACB A 3 3.231 -3.138 6.170 1.00 0.00 O HETATM 33 CA ACB A 3 5.298 -2.018 6.807 1.00 0.00 C HETATM 34 N ACB A 3 6.427 -2.195 7.763 1.00 0.00 N HETATM 35 CB ACB A 3 4.914 -0.544 6.415 1.00 0.00 C HETATM 36 CG ACB A 3 4.039 0.229 7.445 1.00 0.00 C HETATM 37 C4 ACB A 3 6.148 0.300 6.011 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.227 0.097 8.660 1.00 0.00 O HETATM 0 HXT ACB A 3 2.366 -3.337 6.586 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.273 -0.684 5.545 1.00 0.00 H new HETATM 0 HA ACB A 3 5.736 -2.364 5.871 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.847 0.345 6.846 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.638 -0.159 5.152 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.829 1.309 5.750 1.00 0.00 H new ATOM 45 N ARG A 4 3.085 1.033 6.935 1.00 0.00 N ATOM 46 CA ARG A 4 2.084 1.765 7.761 1.00 0.00 C ATOM 47 C ARG A 4 0.750 0.984 7.900 1.00 0.00 C ATOM 48 O ARG A 4 -0.239 1.545 8.395 1.00 0.00 O ATOM 49 CB ARG A 4 1.854 3.185 7.159 1.00 0.00 C ATOM 50 CG ARG A 4 2.017 4.407 8.101 1.00 0.00 C ATOM 51 CD ARG A 4 1.120 5.638 7.841 1.00 0.00 C ATOM 52 NE ARG A 4 1.664 6.508 6.764 1.00 0.00 N ATOM 53 CZ ARG A 4 2.013 7.796 6.918 1.00 0.00 C ATOM 54 NH1 ARG A 4 1.914 8.460 8.062 1.00 0.00 N ATOM 55 NH2 ARG A 4 2.481 8.439 5.869 1.00 0.00 N ATOM 0 HA ARG A 4 2.482 1.865 8.771 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.545 3.311 6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.846 3.214 6.745 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.837 4.070 9.122 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.056 4.733 8.052 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.119 5.305 7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.023 6.216 8.760 1.00 0.00 H new ATOM 0 HE ARG A 4 1.781 6.095 5.839 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.555 7.992 8.894 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.197 9.439 8.110 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.569 7.958 4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.755 9.418 5.951 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -4.303 0.051 -0.358 1.00 0.00 C HETATM 70 O1 1ZN A 5 -3.974 1.325 0.239 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.693 1.332 1.666 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.998 1.643 2.470 1.00 0.00 C HETATM 73 C4 1ZN A 5 -6.348 1.621 1.719 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.028 2.815 1.443 1.00 0.00 C HETATM 75 C6 1ZN A 5 -8.246 2.792 0.768 1.00 0.00 C HETATM 76 C7 1ZN A 5 -8.792 1.579 0.361 1.00 0.00 C HETATM 77 C8 1ZN A 5 -8.124 0.387 0.623 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.907 0.407 1.301 1.00 0.00 C HETATM 79 C10 1ZN A 5 -2.874 0.047 2.031 1.00 0.00 C HETATM 80 C11 1ZN A 5 -1.701 -0.207 1.059 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.369 0.013 3.477 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.651 -0.850 4.483 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.691 -1.959 4.282 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.003 -0.667 5.660 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.142 -1.478 6.307 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.443 -1.207 7.647 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.734 -0.303 7.506 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.123 -2.495 8.499 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.226 -3.583 8.488 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.332 -2.148 9.950 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.473 -1.738 10.794 1.00 0.00 O HETATM 0 H9 1ZN A 5 -9.747 1.562 -0.165 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.771 3.724 0.559 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.601 3.767 1.758 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.062 0.926 3.289 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.884 2.630 2.919 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.036 2.147 1.971 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -3.472 -0.641 -0.220 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.151 -3.168 8.889 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.393 -3.921 7.465 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.911 -4.427 9.102 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.720 -2.951 7.981 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.186 -0.672 8.238 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.918 -2.430 5.826 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.210 0.280 6.159 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.196 -0.354 0.118 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.657 -1.513 4.043 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.378 -2.607 3.463 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.778 -2.546 5.196 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -1.672 0.809 3.738 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.087 -0.333 0.048 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.018 0.642 1.083 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -1.168 -1.109 1.359 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.597 -0.762 1.927 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.387 -0.528 1.507 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -8.552 -0.561 0.298 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -4.490 0.186 -1.423 1.00 0.00 H new HETATM 119 N FGA A 6 1.643 -2.323 10.212 1.00 0.00 N HETATM 120 CA FGA A 6 2.266 -2.088 11.544 1.00 0.00 C HETATM 121 C FGA A 6 1.752 -3.183 12.504 1.00 0.00 C HETATM 122 O FGA A 6 1.536 -4.340 12.075 1.00 0.00 O HETATM 123 CB FGA A 6 3.825 -1.970 11.560 1.00 0.00 C HETATM 124 CG FGA A 6 4.456 -1.187 12.739 1.00 0.00 C HETATM 125 CD FGA A 6 5.520 -0.113 12.401 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.213 0.687 11.512 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.650 -0.700 13.288 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.912 -1.909 13.416 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.242 -2.977 11.560 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.139 -1.495 10.630 1.00 0.00 H new HETATM 0 HA FGA A 6 1.958 -1.096 11.873 1.00 0.00 H new HETATM 133 N DAM A 7 6.718 0.002 13.061 1.00 0.00 N HETATM 134 CM DAM A 7 7.050 -0.891 14.206 1.00 0.00 C HETATM 135 CA DAM A 7 7.673 1.074 12.746 1.00 0.00 C HETATM 136 CB DAM A 7 7.705 2.188 13.495 1.00 0.00 C HETATM 137 C DAM A 7 8.881 0.757 11.825 1.00 0.00 C HETATM 138 O DAM A 7 9.911 0.259 12.293 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.998 -1.394 14.013 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.133 -0.299 15.117 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.263 -1.635 14.327 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.414 2.982 13.260 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.022 2.298 14.338 1.00 0.00 H new TER 144 DAM A 7