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 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.713 0.678 10.705 1.00 0.00 N HETATM 2 CA DAL A 1 9.850 0.500 9.759 1.00 0.00 C HETATM 3 CB DAL A 1 10.056 1.837 9.017 1.00 0.00 C HETATM 4 C DAL A 1 9.744 -0.685 8.762 1.00 0.00 C HETATM 5 O DAL A 1 10.429 -0.699 7.734 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.147 2.095 8.473 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.282 2.622 9.738 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.884 1.740 8.315 1.00 0.00 H new HETATM 0 HA DAL A 1 10.714 0.224 10.363 1.00 0.00 H new ATOM 11 N LEU A 2 8.941 -1.705 9.122 1.00 0.00 N ATOM 12 CA LEU A 2 8.798 -2.969 8.347 1.00 0.00 C ATOM 13 C LEU A 2 7.728 -2.738 7.247 1.00 0.00 C ATOM 14 O LEU A 2 7.910 -3.153 6.097 1.00 0.00 O ATOM 15 CB LEU A 2 8.412 -4.147 9.297 1.00 0.00 C ATOM 16 CG LEU A 2 9.107 -4.190 10.689 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.276 -4.841 11.815 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.475 -4.895 10.581 1.00 0.00 C ATOM 0 H LEU A 2 8.366 -1.682 9.964 1.00 0.00 H new ATOM 0 HA LEU A 2 9.742 -3.242 7.876 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.334 -4.113 9.457 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.628 -5.083 8.781 1.00 0.00 H new ATOM 0 HG LEU A 2 9.228 -3.146 10.977 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.845 -4.823 12.744 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.347 -4.287 11.948 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.048 -5.873 11.549 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.951 -4.918 11.561 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.332 -5.914 10.223 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.111 -4.351 9.882 1.00 0.00 H new HETATM 30 C ACB A 3 4.217 -2.905 7.029 1.00 0.00 C HETATM 31 O ACB A 3 4.197 -3.538 8.108 1.00 0.00 O HETATM 32 OXT ACB A 3 3.313 -3.044 6.174 1.00 0.00 O HETATM 33 CA ACB A 3 5.396 -1.926 6.759 1.00 0.00 C HETATM 34 N ACB A 3 6.581 -2.144 7.634 1.00 0.00 N HETATM 35 CB ACB A 3 4.978 -0.435 6.475 1.00 0.00 C HETATM 36 CG ACB A 3 4.068 0.235 7.546 1.00 0.00 C HETATM 37 C4 ACB A 3 6.196 0.468 6.158 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.270 0.052 8.752 1.00 0.00 O HETATM 0 HXT ACB A 3 2.471 -3.267 6.622 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.352 -0.524 5.587 1.00 0.00 H new HETATM 0 HA ACB A 3 5.779 -2.215 5.780 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.881 0.466 7.006 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.710 0.088 5.275 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.855 1.486 5.970 1.00 0.00 H new ATOM 45 N ARG A 4 3.069 1.009 7.080 1.00 0.00 N ATOM 46 CA ARG A 4 2.078 1.704 7.949 1.00 0.00 C ATOM 47 C ARG A 4 0.709 0.973 7.950 1.00 0.00 C ATOM 48 O ARG A 4 -0.326 1.591 8.230 1.00 0.00 O ATOM 49 CB ARG A 4 1.937 3.189 7.499 1.00 0.00 C ATOM 50 CG ARG A 4 0.860 3.517 6.431 1.00 0.00 C ATOM 51 CD ARG A 4 0.669 2.512 5.273 1.00 0.00 C ATOM 52 NE ARG A 4 1.380 2.942 4.039 1.00 0.00 N ATOM 53 CZ ARG A 4 0.792 3.487 2.961 1.00 0.00 C ATOM 54 NH1 ARG A 4 -0.512 3.709 2.861 1.00 0.00 N ATOM 55 NH2 ARG A 4 1.555 3.822 1.943 1.00 0.00 N ATOM 0 HA ARG A 4 2.441 1.686 8.977 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.726 3.790 8.384 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.903 3.516 7.114 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.097 3.626 6.942 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.102 4.487 5.997 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.035 1.532 5.579 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.394 2.403 5.059 1.00 0.00 H new ATOM 0 HE ARG A 4 2.391 2.813 4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.132 3.462 3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.895 4.127 2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.562 3.666 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.140 4.238 1.109 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -8.394 -1.746 4.774 1.00 0.00 C HETATM 70 O1 1ZN A 5 -7.048 -2.201 5.043 1.00 0.00 O HETATM 71 C2 1ZN A 5 -6.211 -2.500 3.892 1.00 0.00 C HETATM 72 C3 1ZN A 5 -7.095 -2.957 2.685 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.894 -4.272 2.815 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.239 -5.510 2.804 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.964 -6.692 2.926 1.00 0.00 C HETATM 76 C7 1ZN A 5 -9.347 -6.648 3.064 1.00 0.00 C HETATM 77 C8 1ZN A 5 -10.010 -5.425 3.083 1.00 0.00 C HETATM 78 C9 1ZN A 5 -9.287 -4.241 2.966 1.00 0.00 C HETATM 79 C10 1ZN A 5 -5.201 -1.321 3.681 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.907 0.024 3.401 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.186 -1.150 4.816 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.910 -0.695 4.791 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.278 -0.236 3.472 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.247 -0.638 5.973 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.186 -1.350 6.405 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.477 -1.227 7.762 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.727 -0.351 7.704 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.200 -2.600 8.487 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.349 -3.635 8.399 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.293 -2.406 9.954 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.499 -2.421 10.903 1.00 0.00 O HETATM 0 H9 1ZN A 5 -9.913 -7.575 3.158 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -7.448 -7.652 2.913 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.155 -5.548 2.699 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -7.804 -2.157 2.472 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -6.446 -3.048 1.814 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.566 -3.366 4.041 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -8.357 -0.826 4.191 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.248 -3.220 8.854 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.547 -3.871 7.353 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.061 -4.544 8.928 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.614 -3.042 7.913 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.201 -0.724 8.403 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.788 -2.094 5.715 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.630 0.095 6.682 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -8.931 -2.510 4.212 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -2.273 -1.064 2.764 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.857 0.590 3.059 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.255 0.093 3.654 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.549 -1.441 5.802 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.512 -0.063 2.498 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.549 0.281 4.244 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -5.160 0.805 3.263 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.640 -1.615 2.794 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -9.808 -3.284 2.992 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -11.094 -5.394 3.189 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -8.910 -1.559 5.716 1.00 0.00 H new HETATM 119 N FGA A 6 1.619 -2.226 10.108 1.00 0.00 N HETATM 120 CA FGA A 6 2.288 -2.035 11.426 1.00 0.00 C HETATM 121 C FGA A 6 1.949 -3.257 12.307 1.00 0.00 C HETATM 122 O FGA A 6 1.816 -3.118 13.546 1.00 0.00 O HETATM 123 CB FGA A 6 3.822 -1.743 11.379 1.00 0.00 C HETATM 124 CG FGA A 6 4.450 -1.099 12.641 1.00 0.00 C HETATM 125 CD FGA A 6 5.401 0.107 12.433 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.957 1.030 11.743 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.638 -0.778 13.294 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.001 -1.873 13.175 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.341 -2.681 11.183 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.017 -1.087 10.530 1.00 0.00 H new HETATM 0 HA FGA A 6 1.894 -1.115 11.858 1.00 0.00 H new HETATM 133 N DAM A 7 6.675 0.165 12.943 1.00 0.00 N HETATM 134 CM DAM A 7 7.244 -0.974 13.716 1.00 0.00 C HETATM 135 CA DAM A 7 7.526 1.349 12.763 1.00 0.00 C HETATM 136 CB DAM A 7 7.376 2.413 13.567 1.00 0.00 C HETATM 137 C DAM A 7 8.832 1.215 11.936 1.00 0.00 C HETATM 138 O DAM A 7 9.916 1.562 12.417 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.144 -1.337 13.220 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.494 -0.641 14.723 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.511 -1.779 13.771 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.008 3.291 13.433 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.622 2.399 14.354 1.00 0.00 H new TER 144 DAM A 7