USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 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 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+ -167:sc= 0.717 (180deg=0.426!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.181 2.845 6.369 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.060 1.918 6.695 1.00 0.00 C ATOM 3 C PHE A 1 9.149 2.570 7.729 1.00 0.00 C ATOM 4 O PHE A 1 8.857 1.985 8.772 1.00 0.00 O ATOM 5 CB PHE A 1 10.630 0.612 7.253 1.00 0.00 C ATOM 6 CG PHE A 1 11.513 0.914 8.439 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.774 1.490 8.243 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.071 0.622 9.735 1.00 0.00 C ATOM 9 CE1 PHE A 1 13.594 1.771 9.343 1.00 0.00 C ATOM 10 CE2 PHE A 1 11.890 0.904 10.834 1.00 0.00 C ATOM 11 CZ PHE A 1 13.151 1.479 10.638 1.00 0.00 C ATOM 0 H1 PHE A 1 11.674 2.508 5.518 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.804 3.799 6.196 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.848 2.876 7.166 1.00 0.00 H new ATOM 0 HA PHE A 1 9.484 1.704 5.795 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.819 -0.053 7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.202 0.094 6.483 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.114 1.718 7.244 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.098 0.179 9.887 1.00 0.00 H new ATOM 0 HE1 PHE A 1 14.568 2.213 9.192 1.00 0.00 H new ATOM 0 HE2 PHE A 1 11.549 0.678 11.834 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.782 1.697 11.487 1.00 0.00 H new HETATM 23 N DHA A 2 8.693 3.802 7.438 1.00 0.00 N HETATM 24 CA DHA A 2 7.857 4.460 8.332 1.00 0.00 C HETATM 25 CB DHA A 2 7.962 4.586 9.652 1.00 0.00 C HETATM 26 C DHA A 2 6.728 5.097 7.652 1.00 0.00 C HETATM 27 O DHA A 2 5.876 4.462 7.029 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.208 5.143 10.208 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.802 4.132 10.178 1.00 0.00 H new HETATM 0 H2 DHA A 2 8.472 3.797 6.442 1.00 0.00 H new HETATM 31 N DAL A 3 6.679 6.423 7.797 1.00 0.00 N HETATM 32 CA DAL A 3 5.588 7.142 7.200 1.00 0.00 C HETATM 33 CB DAL A 3 4.284 6.519 7.693 1.00 0.00 C HETATM 34 C DAL A 3 5.686 7.106 5.674 1.00 0.00 C HETATM 35 O DAL A 3 5.087 7.929 4.982 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.248 5.470 7.399 1.00 0.00 H new HETATM 0 HA DAL A 3 5.622 8.192 7.492 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.641 6.691 7.589 1.00 0.00 H new ATOM 40 N LEU A 4 6.484 6.177 5.153 1.00 0.00 N ATOM 41 CA LEU A 4 6.681 6.078 3.706 1.00 0.00 C ATOM 42 C LEU A 4 5.750 5.044 3.062 1.00 0.00 C ATOM 43 O LEU A 4 5.598 5.023 1.841 1.00 0.00 O ATOM 44 CB LEU A 4 8.148 5.715 3.421 1.00 0.00 C ATOM 45 CG LEU A 4 8.463 5.763 1.912 1.00 0.00 C ATOM 46 CD1 LEU A 4 7.988 4.475 1.232 1.00 0.00 C ATOM 47 CD2 LEU A 4 7.783 6.969 1.256 1.00 0.00 C ATOM 0 H LEU A 4 7.000 5.489 5.702 1.00 0.00 H new ATOM 0 HA LEU A 4 6.438 7.045 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.804 6.405 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.357 4.717 3.805 1.00 0.00 H new ATOM 0 HG LEU A 4 9.542 5.858 1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.216 4.520 0.167 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.498 3.620 1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.912 4.367 1.369 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.018 6.985 0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.704 6.895 1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.143 7.887 1.720 1.00 0.00 H new HETATM 59 N DHA A 5 5.109 4.176 3.868 1.00 0.00 N HETATM 60 CA DHA A 5 4.253 3.227 3.310 1.00 0.00 C HETATM 61 CB DHA A 5 4.331 2.605 2.161 1.00 0.00 C HETATM 62 C DHA A 5 3.117 2.965 4.162 1.00 0.00 C HETATM 63 O DHA A 5 3.092 2.020 4.932 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.564 1.883 1.879 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.163 2.809 1.486 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.904 4.570 4.786 1.00 0.00 H new ATOM 67 N LEU A 6 2.120 3.827 3.983 1.00 0.00 N ATOM 68 CA LEU A 6 0.882 3.709 4.745 1.00 0.00 C ATOM 69 C LEU A 6 0.399 5.091 5.152 1.00 0.00 C ATOM 70 O LEU A 6 -0.767 5.445 4.987 1.00 0.00 O ATOM 71 CB LEU A 6 1.094 2.865 6.003 1.00 0.00 C ATOM 72 CG LEU A 6 2.276 3.419 6.824 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.736 4.125 8.068 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.235 2.294 7.265 1.00 0.00 C ATOM 0 H LEU A 6 2.144 4.606 3.325 1.00 0.00 H new ATOM 0 HA LEU A 6 0.138 3.222 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.188 2.868 6.609 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.288 1.829 5.726 1.00 0.00 H new ATOM 0 HG LEU A 6 2.829 4.115 6.194 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.567 4.519 8.653 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.084 4.945 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.171 3.415 8.673 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.056 2.721 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.694 1.576 7.881 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.633 1.790 6.385 1.00 0.00 H new ATOM 86 N CYS A 7 1.334 5.855 5.676 1.00 0.00 N ATOM 87 CA CYS A 7 1.092 7.210 6.121 1.00 0.00 C ATOM 88 C CYS A 7 0.209 7.970 5.138 1.00 0.00 C ATOM 89 O CYS A 7 -0.231 9.085 5.419 1.00 0.00 O ATOM 90 CB CYS A 7 2.450 7.879 6.236 1.00 0.00 C ATOM 91 SG CYS A 7 3.032 7.807 7.941 1.00 0.00 S ATOM 0 H CYS A 7 2.298 5.547 5.806 1.00 0.00 H new ATOM 0 HA CYS A 7 0.566 7.207 7.076 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.165 7.385 5.578 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.382 8.917 5.910 1.00 0.00 H new ATOM 96 N ALA A 8 -0.048 7.356 3.991 1.00 0.00 N ATOM 97 CA ALA A 8 -0.882 7.973 2.971 1.00 0.00 C ATOM 98 C ALA A 8 -1.854 8.968 3.597 1.00 0.00 C ATOM 99 O ALA A 8 -2.990 8.589 3.831 1.00 0.00 O ATOM 100 CB ALA A 8 -1.666 6.888 2.239 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.448 10.095 3.832 1.00 0.00 O ATOM 0 H ALA A 8 0.309 6.433 3.745 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.241 8.509 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.293 7.346 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.972 6.191 1.770 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.295 6.351 2.949 1.00 0.00 H new TER 107 ALA A 8