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 8.586 0.463 11.027 1.00 0.00 N HETATM 2 CA DAL A 1 9.289 0.727 9.740 1.00 0.00 C HETATM 3 CB DAL A 1 8.469 1.778 8.964 1.00 0.00 C HETATM 4 C DAL A 1 9.598 -0.510 8.854 1.00 0.00 C HETATM 5 O DAL A 1 10.604 -0.529 8.135 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.467 1.392 8.776 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.400 2.693 9.552 1.00 0.00 H new HETATM 0 HB1 DAL A 1 8.959 1.993 8.014 1.00 0.00 H new HETATM 0 HA DAL A 1 10.284 1.089 10.000 1.00 0.00 H new ATOM 11 N LEU A 2 8.721 -1.530 8.919 1.00 0.00 N ATOM 12 CA LEU A 2 8.794 -2.748 8.064 1.00 0.00 C ATOM 13 C LEU A 2 7.676 -2.645 6.992 1.00 0.00 C ATOM 14 O LEU A 2 7.944 -2.776 5.792 1.00 0.00 O ATOM 15 CB LEU A 2 8.647 -4.034 8.937 1.00 0.00 C ATOM 16 CG LEU A 2 9.504 -4.110 10.235 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.959 -5.056 11.324 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.957 -4.497 9.892 1.00 0.00 C ATOM 0 H LEU A 2 7.934 -1.540 9.568 1.00 0.00 H new ATOM 0 HA LEU A 2 9.762 -2.815 7.568 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.598 -4.135 9.217 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.895 -4.895 8.316 1.00 0.00 H new ATOM 0 HG LEU A 2 9.457 -3.109 10.664 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.625 -5.039 12.187 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.965 -4.728 11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.902 -6.070 10.929 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.546 -4.547 10.808 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.968 -5.470 9.400 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.385 -3.748 9.225 1.00 0.00 H new HETATM 30 C ACB A 3 4.035 -3.098 6.866 1.00 0.00 C HETATM 31 O ACB A 3 3.867 -3.506 8.037 1.00 0.00 O HETATM 32 OXT ACB A 3 3.253 -3.421 5.943 1.00 0.00 O HETATM 33 CA ACB A 3 5.248 -2.171 6.566 1.00 0.00 C HETATM 34 N ACB A 3 6.429 -2.409 7.443 1.00 0.00 N HETATM 35 CB ACB A 3 4.885 -0.675 6.241 1.00 0.00 C HETATM 36 CG ACB A 3 4.090 0.089 7.341 1.00 0.00 C HETATM 37 C4 ACB A 3 6.119 0.148 5.795 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.403 -0.012 8.534 1.00 0.00 O HETATM 0 HXT ACB A 3 3.546 -3.005 5.105 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.193 -0.770 5.404 1.00 0.00 H new HETATM 0 HA ACB A 3 5.616 -2.501 5.595 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.864 0.148 6.591 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.548 -0.297 4.897 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.815 1.173 5.583 1.00 0.00 H new ATOM 45 N ARG A 4 3.063 0.850 6.917 1.00 0.00 N ATOM 46 CA ARG A 4 2.136 1.583 7.824 1.00 0.00 C ATOM 47 C ARG A 4 0.879 0.747 8.184 1.00 0.00 C ATOM 48 O ARG A 4 0.169 1.088 9.142 1.00 0.00 O ATOM 49 CB ARG A 4 1.748 2.949 7.178 1.00 0.00 C ATOM 50 CG ARG A 4 1.783 4.206 8.088 1.00 0.00 C ATOM 51 CD ARG A 4 0.988 5.448 7.628 1.00 0.00 C ATOM 52 NE ARG A 4 1.806 6.347 6.769 1.00 0.00 N ATOM 53 CZ ARG A 4 1.607 6.549 5.456 1.00 0.00 C ATOM 54 NH1 ARG A 4 0.642 5.969 4.755 1.00 0.00 N ATOM 55 NH2 ARG A 4 2.418 7.373 4.828 1.00 0.00 N ATOM 0 HA ARG A 4 2.655 1.767 8.765 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.417 3.125 6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.741 2.855 6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.414 3.918 9.072 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.825 4.502 8.212 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.102 5.129 7.079 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.640 5.999 8.501 1.00 0.00 H new ATOM 0 HE ARG A 4 2.577 6.848 7.211 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.004 5.326 5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.546 6.166 3.759 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.170 7.836 5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.295 7.549 3.831 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -0.946 1.994 0.590 1.00 0.00 C HETATM 70 O1 1ZN A 5 -1.595 0.981 1.391 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.039 1.083 1.536 1.00 0.00 C HETATM 72 C3 1ZN A 5 -3.710 1.279 0.137 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.130 0.720 -0.089 1.00 0.00 C HETATM 74 C5 1ZN A 5 -6.259 1.470 0.268 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.539 0.962 0.061 1.00 0.00 C HETATM 76 C7 1ZN A 5 -7.702 -0.297 -0.509 1.00 0.00 C HETATM 77 C8 1ZN A 5 -6.590 -1.051 -0.872 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.309 -0.544 -0.665 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.539 -0.084 2.454 1.00 0.00 C HETATM 80 C11 1ZN A 5 -3.462 -1.463 1.758 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.847 -0.151 3.821 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.130 -0.907 4.909 1.00 0.00 C HETATM 83 C14 1ZN A 5 -4.308 -1.886 4.888 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.336 -0.749 5.997 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.361 -1.547 6.480 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.490 -1.303 7.720 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.636 -0.360 7.458 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.017 -2.611 8.463 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.001 -3.806 8.384 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.436 -2.331 9.929 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.379 -2.308 10.858 1.00 0.00 O HETATM 0 H9 1ZN A 5 -8.704 -0.694 -0.672 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.412 1.550 0.345 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.134 2.458 0.711 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -3.740 2.349 -0.068 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -3.055 0.829 -0.609 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.357 1.980 2.067 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -1.346 1.968 -0.424 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.954 -3.523 8.831 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.157 -4.081 7.341 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.585 -4.656 8.925 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.857 -2.934 7.897 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.161 -0.812 8.425 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -1.171 -2.467 5.928 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.512 0.162 6.569 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -1.129 2.976 1.027 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -5.233 -1.339 4.705 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -4.158 -2.619 4.095 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -4.373 -2.398 5.848 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -1.992 0.515 3.935 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -4.082 -1.453 0.862 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -2.429 -1.674 1.482 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -3.820 -2.235 2.439 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.585 0.159 2.639 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -4.440 -1.135 -0.953 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -6.721 -2.037 -1.318 1.00 0.00 H new HETATM 0 H1 1ZN A 5 0.127 1.804 0.562 1.00 0.00 H new HETATM 119 N FGA A 6 1.755 -2.121 10.104 1.00 0.00 N HETATM 120 CA FGA A 6 2.383 -1.783 11.413 1.00 0.00 C HETATM 121 C FGA A 6 2.321 -3.042 12.304 1.00 0.00 C HETATM 122 O FGA A 6 2.200 -2.924 13.546 1.00 0.00 O HETATM 123 CB FGA A 6 3.820 -1.173 11.345 1.00 0.00 C HETATM 124 CG FGA A 6 4.342 -0.462 12.619 1.00 0.00 C HETATM 125 CD FGA A 6 5.874 -0.425 12.845 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.471 -1.490 12.664 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.980 0.566 12.602 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.887 -0.945 13.483 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.516 -1.973 11.094 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.846 -0.458 10.523 1.00 0.00 H new HETATM 0 HA FGA A 6 1.808 -0.964 11.845 1.00 0.00 H new HETATM 133 N DAM A 7 6.554 0.697 13.250 1.00 0.00 N HETATM 134 CM DAM A 7 5.834 1.968 13.538 1.00 0.00 C HETATM 135 CA DAM A 7 8.014 0.699 13.416 1.00 0.00 C HETATM 136 CB DAM A 7 8.572 0.100 14.480 1.00 0.00 C HETATM 137 C DAM A 7 8.910 1.047 12.197 1.00 0.00 C HETATM 138 O DAM A 7 9.873 1.809 12.326 1.00 0.00 O HETATM 0 HM3 DAM A 7 6.008 2.258 14.574 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.201 2.752 12.875 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.766 1.826 13.376 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.655 0.103 14.601 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.942 -0.389 15.223 1.00 0.00 H new TER 144 DAM A 7