USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, 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 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+ 168:sc= 1.45 (180deg=1.27) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.584 1.323 6.511 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.607 2.206 5.810 1.00 0.00 C ATOM 3 C PHE A 1 8.608 2.759 6.821 1.00 0.00 C ATOM 4 O PHE A 1 7.612 2.110 7.143 1.00 0.00 O ATOM 5 CB PHE A 1 8.870 1.398 4.740 1.00 0.00 C ATOM 6 CG PHE A 1 9.763 0.290 4.235 1.00 0.00 C ATOM 7 CD1 PHE A 1 11.028 0.594 3.714 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.330 -1.040 4.288 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.857 -0.432 3.246 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.160 -2.067 3.819 1.00 0.00 C ATOM 11 CZ PHE A 1 11.423 -1.763 3.298 1.00 0.00 C ATOM 0 H1 PHE A 1 11.135 0.788 5.809 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.227 1.904 7.086 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.072 0.660 7.128 1.00 0.00 H new ATOM 0 HA PHE A 1 10.134 3.034 5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 1 7.953 0.979 5.154 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.579 2.048 3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.363 1.620 3.674 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.356 -1.275 4.691 1.00 0.00 H new ATOM 0 HE1 PHE A 1 12.832 -0.197 2.845 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.825 -3.093 3.860 1.00 0.00 H new ATOM 0 HZ PHE A 1 12.063 -2.554 2.936 1.00 0.00 H new HETATM 23 N DHA A 2 8.874 3.974 7.328 1.00 0.00 N HETATM 24 CA DHA A 2 8.009 4.546 8.254 1.00 0.00 C HETATM 25 CB DHA A 2 8.110 4.618 9.577 1.00 0.00 C HETATM 26 C DHA A 2 6.849 5.157 7.599 1.00 0.00 C HETATM 27 O DHA A 2 6.023 4.508 6.956 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.329 5.110 10.157 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.974 4.186 10.082 1.00 0.00 H new HETATM 31 N DAL A 3 6.752 6.472 7.786 1.00 0.00 N HETATM 32 CA DAL A 3 5.635 7.174 7.213 1.00 0.00 C HETATM 33 CB DAL A 3 4.343 6.550 7.744 1.00 0.00 C HETATM 34 C DAL A 3 5.694 7.128 5.683 1.00 0.00 C HETATM 35 O DAL A 3 5.069 7.941 5.003 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.304 5.498 7.462 1.00 0.00 H new HETATM 0 HB2 DAL A 3 4.317 6.636 8.830 1.00 0.00 H new HETATM 0 HA DAL A 3 5.668 8.225 7.501 1.00 0.00 H new ATOM 40 N LEU A 4 6.491 6.203 5.146 1.00 0.00 N ATOM 41 CA LEU A 4 6.651 6.098 3.695 1.00 0.00 C ATOM 42 C LEU A 4 5.745 5.025 3.075 1.00 0.00 C ATOM 43 O LEU A 4 5.632 4.947 1.852 1.00 0.00 O ATOM 44 CB LEU A 4 8.110 5.787 3.361 1.00 0.00 C ATOM 45 CG LEU A 4 8.827 7.077 2.957 1.00 0.00 C ATOM 46 CD1 LEU A 4 8.364 7.504 1.562 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.495 8.182 3.964 1.00 0.00 C ATOM 0 H LEU A 4 7.029 5.524 5.685 1.00 0.00 H new ATOM 0 HA LEU A 4 6.357 7.057 3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.604 5.338 4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.162 5.060 2.550 1.00 0.00 H new ATOM 0 HG LEU A 4 9.903 6.905 2.946 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.875 8.423 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.599 6.718 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.288 7.675 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.005 9.101 3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.419 8.353 3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.824 7.879 4.958 1.00 0.00 H new HETATM 59 N DHA A 5 5.088 4.189 3.903 1.00 0.00 N HETATM 60 CA DHA A 5 4.256 3.209 3.365 1.00 0.00 C HETATM 61 CB DHA A 5 4.372 2.533 2.252 1.00 0.00 C HETATM 62 C DHA A 5 3.097 2.973 4.194 1.00 0.00 C HETATM 63 O DHA A 5 3.060 2.060 4.997 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.618 1.794 1.982 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.223 2.709 1.594 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.852 4.625 4.794 1.00 0.00 H new ATOM 67 N LEU A 6 2.093 3.814 3.949 1.00 0.00 N ATOM 68 CA LEU A 6 0.830 3.714 4.677 1.00 0.00 C ATOM 69 C LEU A 6 0.379 5.097 5.110 1.00 0.00 C ATOM 70 O LEU A 6 -0.776 5.487 4.943 1.00 0.00 O ATOM 71 CB LEU A 6 0.971 2.830 5.919 1.00 0.00 C ATOM 72 CG LEU A 6 2.100 3.360 6.831 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.478 4.055 8.044 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.010 2.216 7.323 1.00 0.00 C ATOM 0 H LEU A 6 2.129 4.565 3.259 1.00 0.00 H new ATOM 0 HA LEU A 6 0.094 3.265 4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.030 2.811 6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.187 1.804 5.621 1.00 0.00 H new ATOM 0 HG LEU A 6 2.706 4.058 6.254 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.269 4.432 8.693 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.857 4.886 7.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.864 3.343 8.596 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.793 2.623 7.962 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.417 1.497 7.889 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.463 1.718 6.466 1.00 0.00 H new ATOM 86 N CYS A 7 1.329 5.822 5.658 1.00 0.00 N ATOM 87 CA CYS A 7 1.123 7.172 6.132 1.00 0.00 C ATOM 88 C CYS A 7 0.225 7.958 5.185 1.00 0.00 C ATOM 89 O CYS A 7 -0.270 9.031 5.530 1.00 0.00 O ATOM 90 CB CYS A 7 2.496 7.813 6.214 1.00 0.00 C ATOM 91 SG CYS A 7 3.068 7.826 7.926 1.00 0.00 S ATOM 0 H CYS A 7 2.282 5.484 5.789 1.00 0.00 H new ATOM 0 HA CYS A 7 0.627 7.167 7.102 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.201 7.264 5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.455 8.831 5.828 1.00 0.00 H new ATOM 96 N ALA A 8 0.022 7.418 3.992 1.00 0.00 N ATOM 97 CA ALA A 8 -0.813 8.080 3.003 1.00 0.00 C ATOM 98 C ALA A 8 -1.547 7.053 2.146 1.00 0.00 C ATOM 99 O ALA A 8 -2.756 6.954 2.280 1.00 0.00 O ATOM 100 CB ALA A 8 0.057 8.969 2.118 1.00 0.00 C ATOM 101 OXT ALA A 8 -0.889 6.381 1.368 1.00 0.00 O ATOM 0 H ALA A 8 0.421 6.530 3.688 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.554 8.691 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.568 9.466 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.556 9.718 2.733 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.805 8.358 1.612 1.00 0.00 H new TER 107 ALA A 8