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+ 151:sc= 0.811 (180deg=0.278) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.205 1.235 7.608 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.132 1.966 6.875 1.00 0.00 C ATOM 3 C PHE A 1 9.196 2.629 7.879 1.00 0.00 C ATOM 4 O PHE A 1 8.890 2.061 8.927 1.00 0.00 O ATOM 5 CB PHE A 1 9.356 0.979 6.001 1.00 0.00 C ATOM 6 CG PHE A 1 10.227 0.544 4.849 1.00 0.00 C ATOM 7 CD1 PHE A 1 11.131 -0.513 5.013 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.132 1.198 3.614 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.941 -0.914 3.944 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.943 0.796 2.545 1.00 0.00 C ATOM 11 CZ PHE A 1 11.846 -0.261 2.710 1.00 0.00 C ATOM 0 H1 PHE A 1 11.526 0.426 7.038 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.006 1.876 7.781 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.833 0.892 8.517 1.00 0.00 H new ATOM 0 HA PHE A 1 10.573 2.735 6.240 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.053 0.113 6.590 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.444 1.445 5.627 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.203 -1.019 5.964 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.434 2.012 3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 1 12.640 -1.728 4.072 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.872 1.302 1.593 1.00 0.00 H new ATOM 0 HZ PHE A 1 12.469 -0.572 1.885 1.00 0.00 H new HETATM 23 N DHA A 2 8.735 3.852 7.557 1.00 0.00 N HETATM 24 CA DHA A 2 7.881 4.521 8.425 1.00 0.00 C HETATM 25 CB DHA A 2 7.968 4.680 9.742 1.00 0.00 C HETATM 26 C DHA A 2 6.749 5.128 7.717 1.00 0.00 C HETATM 27 O DHA A 2 5.903 4.467 7.115 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.201 5.241 10.275 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.807 4.249 10.289 1.00 0.00 H new HETATM 0 H2 DHA A 2 8.526 3.820 6.559 1.00 0.00 H new HETATM 31 N DAL A 3 6.692 6.457 7.823 1.00 0.00 N HETATM 32 CA DAL A 3 5.597 7.157 7.207 1.00 0.00 C HETATM 33 CB DAL A 3 4.295 6.536 7.713 1.00 0.00 C HETATM 34 C DAL A 3 5.695 7.104 5.677 1.00 0.00 C HETATM 35 O DAL A 3 5.089 7.918 4.980 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.266 5.480 7.443 1.00 0.00 H new HETATM 0 HA DAL A 3 5.627 8.212 7.478 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.653 6.726 7.611 1.00 0.00 H new ATOM 40 N LEU A 4 6.497 6.174 5.157 1.00 0.00 N ATOM 41 CA LEU A 4 6.685 6.072 3.707 1.00 0.00 C ATOM 42 C LEU A 4 5.766 5.030 3.060 1.00 0.00 C ATOM 43 O LEU A 4 5.654 4.979 1.835 1.00 0.00 O ATOM 44 CB LEU A 4 8.141 5.722 3.396 1.00 0.00 C ATOM 45 CG LEU A 4 8.399 5.898 1.896 1.00 0.00 C ATOM 46 CD1 LEU A 4 9.826 6.404 1.678 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.222 4.554 1.182 1.00 0.00 C ATOM 0 H LEU A 4 7.019 5.491 5.706 1.00 0.00 H new ATOM 0 HA LEU A 4 6.426 7.043 3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.811 6.363 3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.351 4.695 3.694 1.00 0.00 H new ATOM 0 HG LEU A 4 7.690 6.620 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.009 6.529 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.953 7.362 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.534 5.682 2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.406 4.682 0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.929 3.830 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.205 4.192 1.334 1.00 0.00 H new HETATM 59 N DHA A 5 5.093 4.193 3.868 1.00 0.00 N HETATM 60 CA DHA A 5 4.246 3.239 3.310 1.00 0.00 C HETATM 61 CB DHA A 5 4.330 2.613 2.163 1.00 0.00 C HETATM 62 C DHA A 5 3.114 2.975 4.164 1.00 0.00 C HETATM 63 O DHA A 5 3.103 2.042 4.944 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.568 1.887 1.881 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.162 2.818 1.490 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.882 4.588 4.784 1.00 0.00 H new ATOM 67 N LEU A 6 2.104 3.822 3.974 1.00 0.00 N ATOM 68 CA LEU A 6 0.868 3.697 4.741 1.00 0.00 C ATOM 69 C LEU A 6 0.386 5.072 5.171 1.00 0.00 C ATOM 70 O LEU A 6 -0.795 5.406 5.068 1.00 0.00 O ATOM 71 CB LEU A 6 1.084 2.842 5.991 1.00 0.00 C ATOM 72 CG LEU A 6 2.249 3.411 6.827 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.684 4.102 8.070 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.225 2.304 7.272 1.00 0.00 C ATOM 0 H LEU A 6 2.116 4.592 3.305 1.00 0.00 H new ATOM 0 HA LEU A 6 0.125 3.218 4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.173 2.821 6.589 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.300 1.813 5.704 1.00 0.00 H new ATOM 0 HG LEU A 6 2.796 4.119 6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.503 4.506 8.665 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.021 4.912 7.766 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.125 3.380 8.665 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.032 2.744 7.858 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.693 1.572 7.879 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.642 1.812 6.393 1.00 0.00 H new ATOM 86 N CYS A 7 1.333 5.850 5.652 1.00 0.00 N ATOM 87 CA CYS A 7 1.099 7.203 6.117 1.00 0.00 C ATOM 88 C CYS A 7 0.206 7.992 5.162 1.00 0.00 C ATOM 89 O CYS A 7 -0.103 9.157 5.415 1.00 0.00 O ATOM 90 CB CYS A 7 2.462 7.863 6.226 1.00 0.00 C ATOM 91 SG CYS A 7 3.035 7.820 7.934 1.00 0.00 S ATOM 0 H CYS A 7 2.306 5.555 5.733 1.00 0.00 H new ATOM 0 HA CYS A 7 0.579 7.183 7.075 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.176 7.350 5.582 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.404 8.895 5.879 1.00 0.00 H new ATOM 96 N ALA A 8 -0.203 7.355 4.071 1.00 0.00 N ATOM 97 CA ALA A 8 -1.059 8.006 3.088 1.00 0.00 C ATOM 98 C ALA A 8 -1.874 9.124 3.732 1.00 0.00 C ATOM 99 O ALA A 8 -2.845 8.812 4.403 1.00 0.00 O ATOM 100 CB ALA A 8 -2.007 6.974 2.478 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.516 10.274 3.544 1.00 0.00 O ATOM 0 H ALA A 8 0.044 6.391 3.846 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.428 8.439 2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.648 7.459 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.427 6.189 1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.623 6.536 3.264 1.00 0.00 H new TER 107 ALA A 8