USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (10 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 2 DHA H2 : A 2 DHA N : A 1 PHE C :(H bumps) USER MOD NoAdj-H: A 2 DHA H : A 2 DHA N : A 1 PHE C :(H bumps) USER MOD NoAdj-H: A 3 DAL HB2 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL HB1 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 DHA C :(H bumps) USER MOD NoAdj-H: A 3 DAL H : A 3 DAL N : A 2 DHA C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ 161:sc= 1.14 (180deg=0.42!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.372 3.510 7.127 1.00 0.00 N1+ ATOM 2 CA PHE A 1 11.067 3.780 6.458 1.00 0.00 C ATOM 3 C PHE A 1 10.131 4.477 7.437 1.00 0.00 C ATOM 4 O PHE A 1 10.532 5.401 8.146 1.00 0.00 O ATOM 5 CB PHE A 1 10.451 2.457 5.998 1.00 0.00 C ATOM 6 CG PHE A 1 11.436 1.719 5.122 1.00 0.00 C ATOM 7 CD1 PHE A 1 11.267 1.711 3.733 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.518 1.042 5.700 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.179 1.027 2.920 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.429 0.359 4.887 1.00 0.00 C ATOM 11 CZ PHE A 1 13.260 0.350 3.498 1.00 0.00 C ATOM 0 H1 PHE A 1 12.885 2.773 6.602 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.940 4.381 7.145 1.00 0.00 H new ATOM 0 H3 PHE A 1 12.203 3.187 8.101 1.00 0.00 H new ATOM 0 HA PHE A 1 11.222 4.424 5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.188 1.846 6.862 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.529 2.645 5.448 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.433 2.233 3.288 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.649 1.047 6.772 1.00 0.00 H new ATOM 0 HE1 PHE A 1 12.049 1.022 1.848 1.00 0.00 H new ATOM 0 HE2 PHE A 1 14.264 -0.162 5.332 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.963 -0.179 2.872 1.00 0.00 H new HETATM 23 N DHA A 2 8.863 4.030 7.481 1.00 0.00 N HETATM 24 CA DHA A 2 7.951 4.617 8.352 1.00 0.00 C HETATM 25 CB DHA A 2 7.994 4.727 9.675 1.00 0.00 C HETATM 26 C DHA A 2 6.810 5.195 7.637 1.00 0.00 C HETATM 27 O DHA A 2 6.017 4.518 6.983 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.183 5.224 10.207 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.840 4.320 10.229 1.00 0.00 H new HETATM 31 N DAL A 3 6.685 6.512 7.789 1.00 0.00 N HETATM 32 CA DAL A 3 5.576 7.178 7.164 1.00 0.00 C HETATM 33 CB DAL A 3 4.286 6.540 7.675 1.00 0.00 C HETATM 34 C DAL A 3 5.681 7.097 5.638 1.00 0.00 C HETATM 35 O DAL A 3 5.054 7.875 4.921 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.278 5.480 7.420 1.00 0.00 H new HETATM 0 HA DAL A 3 5.581 8.237 7.421 1.00 0.00 H new ATOM 40 N LEU A 4 6.513 6.179 5.149 1.00 0.00 N ATOM 41 CA LEU A 4 6.721 6.040 3.707 1.00 0.00 C ATOM 42 C LEU A 4 5.786 5.009 3.068 1.00 0.00 C ATOM 43 O LEU A 4 5.664 4.963 1.843 1.00 0.00 O ATOM 44 CB LEU A 4 8.172 5.642 3.432 1.00 0.00 C ATOM 45 CG LEU A 4 8.972 6.875 3.012 1.00 0.00 C ATOM 46 CD1 LEU A 4 8.540 7.313 1.611 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.711 8.012 4.002 1.00 0.00 C ATOM 0 H LEU A 4 7.049 5.527 5.722 1.00 0.00 H new ATOM 0 HA LEU A 4 6.495 7.008 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.613 5.197 4.324 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.210 4.887 2.647 1.00 0.00 H new ATOM 0 HG LEU A 4 10.035 6.633 3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.111 8.192 1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.724 6.504 0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.477 7.555 1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.281 8.892 3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.648 8.253 4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.018 7.702 5.001 1.00 0.00 H new HETATM 59 N DHA A 5 5.117 4.167 3.878 1.00 0.00 N HETATM 60 CA DHA A 5 4.264 3.219 3.314 1.00 0.00 C HETATM 61 CB DHA A 5 4.357 2.591 2.170 1.00 0.00 C HETATM 62 C DHA A 5 3.109 2.964 4.146 1.00 0.00 C HETATM 63 O DHA A 5 3.049 1.999 4.891 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.592 1.871 1.880 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.200 2.788 1.507 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.902 4.568 4.791 1.00 0.00 H new ATOM 67 N LEU A 6 2.132 3.851 3.970 1.00 0.00 N ATOM 68 CA LEU A 6 0.880 3.736 4.707 1.00 0.00 C ATOM 69 C LEU A 6 0.395 5.115 5.120 1.00 0.00 C ATOM 70 O LEU A 6 -0.754 5.495 4.889 1.00 0.00 O ATOM 71 CB LEU A 6 1.061 2.877 5.957 1.00 0.00 C ATOM 72 CG LEU A 6 2.245 3.398 6.800 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.700 4.094 8.047 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.176 2.248 7.235 1.00 0.00 C ATOM 0 H LEU A 6 2.183 4.646 3.333 1.00 0.00 H new ATOM 0 HA LEU A 6 0.146 3.263 4.055 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.148 2.892 6.552 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.238 1.840 5.671 1.00 0.00 H new ATOM 0 HG LEU A 6 2.821 4.093 6.189 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.530 4.465 8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.065 4.929 7.750 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.116 3.385 8.633 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.999 2.650 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.614 1.532 7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.574 1.748 6.352 1.00 0.00 H new ATOM 86 N CYS A 7 1.305 5.846 5.724 1.00 0.00 N ATOM 87 CA CYS A 7 1.055 7.194 6.189 1.00 0.00 C ATOM 88 C CYS A 7 0.122 7.941 5.247 1.00 0.00 C ATOM 89 O CYS A 7 -0.510 8.925 5.633 1.00 0.00 O ATOM 90 CB CYS A 7 2.402 7.889 6.264 1.00 0.00 C ATOM 91 SG CYS A 7 3.033 7.820 7.953 1.00 0.00 S ATOM 0 H CYS A 7 2.253 5.517 5.909 1.00 0.00 H new ATOM 0 HA CYS A 7 0.566 7.175 7.163 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.106 7.411 5.583 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.304 8.927 5.945 1.00 0.00 H new ATOM 96 N ALA A 8 0.043 7.470 4.013 1.00 0.00 N ATOM 97 CA ALA A 8 -0.815 8.104 3.023 1.00 0.00 C ATOM 98 C ALA A 8 -1.378 7.068 2.055 1.00 0.00 C ATOM 99 O ALA A 8 -0.962 5.924 2.136 1.00 0.00 O ATOM 100 CB ALA A 8 -0.016 9.155 2.254 1.00 0.00 C ATOM 101 OXT ALA A 8 -2.216 7.435 1.249 1.00 0.00 O ATOM 0 H ALA A 8 0.558 6.657 3.674 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.649 8.583 3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.659 9.630 1.513 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.356 9.909 2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.825 8.677 1.752 1.00 0.00 H new TER 107 ALA A 8