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 120:sc= -1.13 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.289 0.943 10.684 1.00 0.00 N HETATM 2 CA DAL A 1 10.146 0.849 9.468 1.00 0.00 C HETATM 3 CB DAL A 1 9.900 2.120 8.626 1.00 0.00 C HETATM 4 C DAL A 1 10.000 -0.431 8.599 1.00 0.00 C HETATM 5 O DAL A 1 10.548 -0.491 7.490 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.848 2.173 8.346 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.165 3.001 9.211 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.513 2.084 7.726 1.00 0.00 H new HETATM 0 HA DAL A 1 11.173 0.772 9.826 1.00 0.00 H new ATOM 11 N LEU A 2 9.333 -1.469 9.140 1.00 0.00 N ATOM 12 CA LEU A 2 9.128 -2.778 8.460 1.00 0.00 C ATOM 13 C LEU A 2 7.931 -2.627 7.484 1.00 0.00 C ATOM 14 O LEU A 2 8.043 -2.959 6.298 1.00 0.00 O ATOM 15 CB LEU A 2 8.883 -3.904 9.514 1.00 0.00 C ATOM 16 CG LEU A 2 9.831 -3.935 10.749 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.214 -4.529 12.032 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.132 -4.686 10.403 1.00 0.00 C ATOM 0 H LEU A 2 8.915 -1.429 10.069 1.00 0.00 H new ATOM 0 HA LEU A 2 10.016 -3.065 7.896 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.859 -3.813 9.875 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.957 -4.865 9.006 1.00 0.00 H new ATOM 0 HG LEU A 2 10.033 -2.889 10.977 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.951 -4.507 12.834 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.343 -3.941 12.323 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.911 -5.559 11.847 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.786 -4.701 11.275 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.895 -5.709 10.110 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.636 -4.180 9.579 1.00 0.00 H new HETATM 30 C ACB A 3 4.316 -2.881 7.779 1.00 0.00 C HETATM 31 O ACB A 3 3.446 -3.265 6.965 1.00 0.00 O HETATM 32 OXT ACB A 3 4.249 -3.177 8.994 1.00 0.00 O HETATM 33 CA ACB A 3 5.501 -2.021 7.253 1.00 0.00 C HETATM 34 N ACB A 3 6.768 -2.200 8.015 1.00 0.00 N HETATM 35 CB ACB A 3 5.125 -0.556 6.819 1.00 0.00 C HETATM 36 CG ACB A 3 4.169 0.216 7.776 1.00 0.00 C HETATM 37 C4 ACB A 3 6.372 0.301 6.491 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.265 0.089 9.003 1.00 0.00 O HETATM 0 HXT ACB A 3 5.045 -3.687 9.251 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.547 -0.715 5.909 1.00 0.00 H new HETATM 0 HA ACB A 3 5.754 -2.456 6.286 1.00 0.00 H new HETATM 0 H43 ACB A 3 7.011 0.365 7.371 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.926 -0.160 5.673 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.058 1.303 6.197 1.00 0.00 H new ATOM 45 N ARG A 4 3.254 1.012 7.191 1.00 0.00 N ATOM 46 CA ARG A 4 2.245 1.813 7.941 1.00 0.00 C ATOM 47 C ARG A 4 0.839 1.158 7.876 1.00 0.00 C ATOM 48 O ARG A 4 -0.178 1.848 8.015 1.00 0.00 O ATOM 49 CB ARG A 4 2.226 3.274 7.400 1.00 0.00 C ATOM 50 CG ARG A 4 3.564 3.874 6.889 1.00 0.00 C ATOM 51 CD ARG A 4 3.825 3.852 5.367 1.00 0.00 C ATOM 52 NE ARG A 4 4.408 5.131 4.880 1.00 0.00 N ATOM 53 CZ ARG A 4 5.709 5.331 4.611 1.00 0.00 C ATOM 54 NH1 ARG A 4 6.647 4.403 4.751 1.00 0.00 N ATOM 55 NH2 ARG A 4 6.076 6.520 4.182 1.00 0.00 N ATOM 0 HA ARG A 4 2.529 1.838 8.993 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.505 3.320 6.584 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.850 3.920 8.193 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.616 4.910 7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.379 3.340 7.377 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.501 3.032 5.128 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.890 3.657 4.842 1.00 0.00 H new ATOM 0 HE ARG A 4 3.772 5.916 4.740 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.397 3.471 5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.618 4.622 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.380 7.256 4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.056 6.705 3.969 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.657 -0.278 5.274 1.00 0.00 C HETATM 70 O1 1ZN A 5 -7.149 -1.255 4.330 1.00 0.00 O HETATM 71 C2 1ZN A 5 -6.157 -2.078 3.655 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.822 -2.863 2.477 1.00 0.00 C HETATM 73 C4 1ZN A 5 -6.303 -2.639 1.042 1.00 0.00 C HETATM 74 C5 1ZN A 5 -5.810 -3.711 0.286 1.00 0.00 C HETATM 75 C6 1ZN A 5 -5.340 -3.506 -1.009 1.00 0.00 C HETATM 76 C7 1ZN A 5 -5.364 -2.230 -1.562 1.00 0.00 C HETATM 77 C8 1ZN A 5 -5.851 -1.156 -0.824 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.319 -1.358 0.472 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.890 -1.204 3.363 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.243 0.182 2.779 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.949 -1.040 4.562 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.716 -0.483 4.637 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.046 0.084 3.380 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.129 -0.427 5.859 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.073 -1.112 6.342 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.449 -0.990 7.741 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.804 -0.182 7.743 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.298 -2.356 8.514 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.497 -3.328 8.371 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.107 -2.156 10.008 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.721 -1.796 10.852 1.00 0.00 O HETATM 0 H9 1ZN A 5 -5.000 -2.071 -2.577 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -4.954 -4.345 -1.588 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -5.794 -4.713 0.715 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -6.731 -3.927 2.698 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -7.886 -2.626 2.483 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.769 -2.887 4.274 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.107 -0.784 6.068 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.399 -2.852 8.754 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.638 -3.579 7.320 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.298 -4.237 8.938 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.528 -2.854 8.006 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.183 -0.431 8.321 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.611 -1.831 5.666 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.580 0.279 6.556 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -5.995 0.421 4.763 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.929 -0.709 2.641 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.666 0.879 2.964 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.067 0.486 3.640 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.332 -1.434 5.503 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.784 0.055 1.841 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -5.868 0.727 3.487 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.327 0.744 2.596 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.349 -1.774 2.608 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.700 -0.514 1.047 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -5.866 -0.157 -1.260 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.497 0.267 5.705 1.00 0.00 H new HETATM 119 N FGA A 6 1.399 -2.401 10.305 1.00 0.00 N HETATM 120 CA FGA A 6 1.983 -2.274 11.669 1.00 0.00 C HETATM 121 C FGA A 6 1.383 -3.395 12.546 1.00 0.00 C HETATM 122 O FGA A 6 1.128 -4.515 12.043 1.00 0.00 O HETATM 123 CB FGA A 6 3.543 -2.232 11.746 1.00 0.00 C HETATM 124 CG FGA A 6 4.169 -1.324 12.836 1.00 0.00 C HETATM 125 CD FGA A 6 5.052 -0.142 12.365 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.464 0.762 11.763 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.358 -0.917 13.441 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.771 -1.953 13.492 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.902 -3.249 11.905 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.922 -1.908 10.777 1.00 0.00 H new HETATM 0 HA FGA A 6 1.709 -1.288 12.045 1.00 0.00 H new HETATM 133 N DAM A 7 6.411 -0.087 12.551 1.00 0.00 N HETATM 134 CM DAM A 7 7.121 -1.140 13.328 1.00 0.00 C HETATM 135 CA DAM A 7 7.219 1.022 12.025 1.00 0.00 C HETATM 136 CB DAM A 7 7.540 2.059 12.813 1.00 0.00 C HETATM 137 C DAM A 7 7.943 0.857 10.663 1.00 0.00 C HETATM 138 O DAM A 7 7.292 0.725 9.621 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.880 -1.607 12.700 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.598 -0.690 14.199 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.406 -1.895 13.655 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.140 2.879 12.418 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.201 2.082 13.849 1.00 0.00 H new TER 144 DAM A 7