USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 hydrogens (12 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 DBU H2 : A 2 DBU N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 ILE 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 H2 : A 3 DAL N : A 2 DBU C :(H bumps) USER MOD NoAdj-H: A 3 DAL H : A 3 DAL N : A 2 DBU C :(H bumps) USER MOD NoAdj-H: A 5 DHA H2 : A 5 DHA N : A 4 ILE C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 ILE C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ -158:sc= -0.336 (180deg=-0.914) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.767 4.456 5.832 1.00 0.00 N1+ ATOM 2 CA ILE A 1 10.261 5.493 6.775 1.00 0.00 C ATOM 3 C ILE A 1 8.748 5.359 6.910 1.00 0.00 C ATOM 4 O ILE A 1 8.250 4.743 7.854 1.00 0.00 O ATOM 5 CB ILE A 1 10.616 6.882 6.239 1.00 0.00 C ATOM 6 CG1 ILE A 1 12.012 6.844 5.613 1.00 0.00 C ATOM 7 CG2 ILE A 1 10.599 7.893 7.387 1.00 0.00 C ATOM 8 CD1 ILE A 1 12.601 8.256 5.595 1.00 0.00 C ATOM 0 H1 ILE A 1 11.778 4.289 6.010 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.240 3.571 5.974 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.637 4.784 4.854 1.00 0.00 H new ATOM 0 HA ILE A 1 10.721 5.358 7.754 1.00 0.00 H new ATOM 0 HB ILE A 1 9.887 7.178 5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 1 12.659 6.176 6.181 1.00 0.00 H new ATOM 0 HG13 ILE A 1 11.957 6.448 4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.852 8.882 7.005 1.00 0.00 H new ATOM 0 HG22 ILE A 1 9.605 7.920 7.833 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.328 7.599 8.142 1.00 0.00 H new ATOM 0 HD11 ILE A 1 13.595 8.230 5.149 1.00 0.00 H new ATOM 0 HD12 ILE A 1 11.957 8.911 5.008 1.00 0.00 H new ATOM 0 HD13 ILE A 1 12.670 8.634 6.615 1.00 0.00 H new HETATM 22 N DBU A 2 8.005 5.941 5.954 1.00 0.00 N HETATM 23 CA DBU A 2 6.619 5.863 6.007 1.00 0.00 C HETATM 24 CB DBU A 2 5.754 6.701 6.593 1.00 0.00 C HETATM 25 CG DBU A 2 6.160 7.966 7.354 1.00 0.00 C HETATM 26 C DBU A 2 6.134 4.653 5.286 1.00 0.00 C HETATM 27 O DBU A 2 5.319 3.878 5.787 1.00 0.00 O HETATM 0 HG3 DBU A 2 6.805 7.696 8.190 1.00 0.00 H new HETATM 0 HG2 DBU A 2 6.696 8.637 6.684 1.00 0.00 H new HETATM 0 HG1 DBU A 2 5.268 8.466 7.731 1.00 0.00 H new HETATM 0 HB DBU A 2 4.692 6.467 6.524 1.00 0.00 H new HETATM 33 N DAL A 3 6.641 4.457 4.056 1.00 0.00 N HETATM 34 CA DAL A 3 6.213 3.293 3.290 1.00 0.00 C HETATM 35 CB DAL A 3 4.921 3.610 2.533 1.00 0.00 C HETATM 36 C DAL A 3 5.983 2.099 4.212 1.00 0.00 C HETATM 37 O DAL A 3 5.112 1.267 3.959 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.139 3.878 3.244 1.00 0.00 H new HETATM 0 HB1 DAL A 3 4.609 2.735 1.964 1.00 0.00 H new HETATM 0 HA DAL A 3 6.999 3.043 2.578 1.00 0.00 H new ATOM 42 N ILE A 4 6.768 2.023 5.280 1.00 0.00 N ATOM 43 CA ILE A 4 6.642 0.926 6.231 1.00 0.00 C ATOM 44 C ILE A 4 5.214 0.835 6.764 1.00 0.00 C ATOM 45 O ILE A 4 4.525 -0.162 6.553 1.00 0.00 O ATOM 46 CB ILE A 4 7.610 1.131 7.397 1.00 0.00 C ATOM 47 CG1 ILE A 4 9.039 1.238 6.860 1.00 0.00 C ATOM 48 CG2 ILE A 4 7.513 -0.057 8.356 1.00 0.00 C ATOM 49 CD1 ILE A 4 9.980 1.647 7.994 1.00 0.00 C ATOM 0 H ILE A 4 7.493 2.703 5.508 1.00 0.00 H new ATOM 0 HA ILE A 4 6.884 -0.003 5.715 1.00 0.00 H new ATOM 0 HB ILE A 4 7.351 2.047 7.927 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.353 0.283 6.439 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.082 1.971 6.055 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.203 0.089 9.187 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.495 -0.134 8.738 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.772 -0.974 7.827 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.998 1.723 7.612 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.669 2.612 8.395 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.944 0.898 8.785 1.00 0.00 H new HETATM 61 N DHA A 5 4.767 1.890 7.469 1.00 0.00 N HETATM 62 CA DHA A 5 3.479 1.880 7.990 1.00 0.00 C HETATM 63 CB DHA A 5 3.078 1.537 9.223 1.00 0.00 C HETATM 64 C DHA A 5 2.490 2.323 6.969 1.00 0.00 C HETATM 65 O DHA A 5 1.827 1.520 6.312 1.00 0.00 O HETATM 0 HB2 DHA A 5 2.021 1.582 9.484 1.00 0.00 H new HETATM 0 HB1 DHA A 5 3.809 1.214 9.964 1.00 0.00 H new ATOM 69 N LEU A 6 2.363 3.652 6.807 1.00 0.00 N ATOM 70 CA LEU A 6 1.412 4.157 5.824 1.00 0.00 C ATOM 71 C LEU A 6 2.065 5.208 4.933 1.00 0.00 C ATOM 72 O LEU A 6 2.641 6.180 5.423 1.00 0.00 O ATOM 73 CB LEU A 6 0.201 4.768 6.535 1.00 0.00 C ATOM 74 CG LEU A 6 0.658 5.464 7.818 1.00 0.00 C ATOM 75 CD1 LEU A 6 -0.193 6.713 8.052 1.00 0.00 C ATOM 76 CD2 LEU A 6 0.495 4.509 9.001 1.00 0.00 C ATOM 0 H LEU A 6 2.885 4.361 7.322 1.00 0.00 H new ATOM 0 HA LEU A 6 1.086 3.324 5.201 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.297 5.482 5.879 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.526 3.991 6.770 1.00 0.00 H new ATOM 0 HG LEU A 6 1.705 5.750 7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.133 7.209 8.966 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.079 7.394 7.209 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.240 6.427 8.148 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.820 5.004 9.916 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.553 4.223 9.096 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.101 3.618 8.835 1.00 0.00 H new ATOM 88 N CYS A 7 1.970 5.007 3.622 1.00 0.00 N ATOM 89 CA CYS A 7 2.554 5.945 2.671 1.00 0.00 C ATOM 90 C CYS A 7 2.376 5.440 1.241 1.00 0.00 C ATOM 91 O CYS A 7 3.022 5.930 0.314 1.00 0.00 O ATOM 92 CB CYS A 7 4.044 6.143 2.979 1.00 0.00 C ATOM 93 SG CYS A 7 5.055 5.246 1.772 1.00 0.00 S ATOM 0 H CYS A 7 1.498 4.209 3.197 1.00 0.00 H new ATOM 0 HA CYS A 7 2.040 6.902 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.290 7.204 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.265 5.788 3.986 1.00 0.00 H new ATOM 98 N ALA A 8 1.496 4.458 1.070 1.00 0.00 N ATOM 99 CA ALA A 8 1.241 3.894 -0.252 1.00 0.00 C ATOM 100 C ALA A 8 1.427 4.953 -1.334 1.00 0.00 C ATOM 101 O ALA A 8 0.631 5.877 -1.373 1.00 0.00 O ATOM 102 CB ALA A 8 -0.184 3.341 -0.318 1.00 0.00 C ATOM 103 OXT ALA A 8 2.361 4.825 -2.108 1.00 0.00 O ATOM 0 H ALA A 8 0.951 4.039 1.824 1.00 0.00 H new ATOM 0 HA ALA A 8 1.953 3.087 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.366 2.922 -1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.307 2.562 0.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.895 4.145 -0.128 1.00 0.00 H new TER 109 ALA A 8