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 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 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+ 148:sc= -0.847 (180deg=-1.04!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.936 1.744 5.720 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.084 2.432 6.375 1.00 0.00 C ATOM 3 C PHE A 1 9.555 3.517 7.308 1.00 0.00 C ATOM 4 O PHE A 1 10.291 4.419 7.711 1.00 0.00 O ATOM 5 CB PHE A 1 10.981 3.054 5.303 1.00 0.00 C ATOM 6 CG PHE A 1 12.028 2.054 4.875 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.383 2.408 4.895 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.646 0.773 4.456 1.00 0.00 C ATOM 9 CE1 PHE A 1 14.354 1.483 4.495 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.618 -0.152 4.058 1.00 0.00 C ATOM 11 CZ PHE A 1 13.972 0.203 4.077 1.00 0.00 C ATOM 0 H1 PHE A 1 9.215 1.435 4.767 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.659 0.916 6.285 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.132 2.400 5.650 1.00 0.00 H new ATOM 0 HA PHE A 1 10.665 1.714 6.954 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.382 3.358 4.445 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.460 3.953 5.692 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.679 3.395 5.219 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.601 0.499 4.440 1.00 0.00 H new ATOM 0 HE1 PHE A 1 15.399 1.757 4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 1 12.323 -1.140 3.736 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.722 -0.511 3.769 1.00 0.00 H new HETATM 23 N DHA A 2 8.259 3.428 7.658 1.00 0.00 N HETATM 24 CA DHA A 2 7.697 4.374 8.507 1.00 0.00 C HETATM 25 CB DHA A 2 8.045 4.712 9.745 1.00 0.00 C HETATM 26 C DHA A 2 6.563 5.056 7.876 1.00 0.00 C HETATM 27 O DHA A 2 5.569 4.451 7.478 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.489 5.485 10.275 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.886 4.216 10.229 1.00 0.00 H new HETATM 31 N DAL A 3 6.685 6.386 7.794 1.00 0.00 N HETATM 32 CA DAL A 3 5.601 7.137 7.216 1.00 0.00 C HETATM 33 CB DAL A 3 4.288 6.540 7.719 1.00 0.00 C HETATM 34 C DAL A 3 5.686 7.114 5.687 1.00 0.00 C HETATM 35 O DAL A 3 5.087 7.948 5.009 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.224 5.495 7.416 1.00 0.00 H new HETATM 0 HB2 DAL A 3 4.252 6.605 8.806 1.00 0.00 H new HETATM 0 HA DAL A 3 5.659 8.183 7.518 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.650 6.634 7.577 1.00 0.00 H new ATOM 40 N LEU A 4 6.473 6.183 5.150 1.00 0.00 N ATOM 41 CA LEU A 4 6.652 6.096 3.700 1.00 0.00 C ATOM 42 C LEU A 4 5.752 5.032 3.057 1.00 0.00 C ATOM 43 O LEU A 4 5.648 4.969 1.832 1.00 0.00 O ATOM 44 CB LEU A 4 8.114 5.780 3.382 1.00 0.00 C ATOM 45 CG LEU A 4 8.627 6.742 2.309 1.00 0.00 C ATOM 46 CD1 LEU A 4 10.145 6.604 2.181 1.00 0.00 C ATOM 47 CD2 LEU A 4 7.970 6.409 0.968 1.00 0.00 C ATOM 0 H LEU A 4 6.990 5.487 5.687 1.00 0.00 H new ATOM 0 HA LEU A 4 6.368 7.062 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.720 5.869 4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.207 4.751 3.036 1.00 0.00 H new ATOM 0 HG LEU A 4 8.378 7.765 2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.509 7.290 1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.614 6.843 3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.395 5.581 1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.336 7.095 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.217 5.386 0.686 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.888 6.509 1.058 1.00 0.00 H new HETATM 59 N DHA A 5 5.087 4.189 3.871 1.00 0.00 N HETATM 60 CA DHA A 5 4.255 3.213 3.324 1.00 0.00 C HETATM 61 CB DHA A 5 4.357 2.564 2.194 1.00 0.00 C HETATM 62 C DHA A 5 3.114 2.955 4.172 1.00 0.00 C HETATM 63 O DHA A 5 3.089 2.021 4.955 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.605 1.824 1.921 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.194 2.763 1.525 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.862 4.602 4.776 1.00 0.00 H new ATOM 67 N LEU A 6 2.118 3.815 3.977 1.00 0.00 N ATOM 68 CA LEU A 6 0.878 3.710 4.734 1.00 0.00 C ATOM 69 C LEU A 6 0.405 5.099 5.125 1.00 0.00 C ATOM 70 O LEU A 6 -0.748 5.476 4.918 1.00 0.00 O ATOM 71 CB LEU A 6 1.081 2.875 5.999 1.00 0.00 C ATOM 72 CG LEU A 6 2.262 3.430 6.821 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.716 4.165 8.047 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.203 2.304 7.290 1.00 0.00 C ATOM 0 H LEU A 6 2.146 4.584 3.308 1.00 0.00 H new ATOM 0 HA LEU A 6 0.132 3.221 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.172 2.887 6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.272 1.836 5.731 1.00 0.00 H new ATOM 0 HG LEU A 6 2.831 4.108 6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.545 4.560 8.633 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.076 4.986 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.137 3.473 8.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.023 2.732 7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.649 1.603 7.914 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.604 1.780 6.422 1.00 0.00 H new ATOM 86 N CYS A 7 1.338 5.848 5.678 1.00 0.00 N ATOM 87 CA CYS A 7 1.108 7.211 6.108 1.00 0.00 C ATOM 88 C CYS A 7 0.238 7.959 5.110 1.00 0.00 C ATOM 89 O CYS A 7 -0.664 8.707 5.487 1.00 0.00 O ATOM 90 CB CYS A 7 2.474 7.871 6.214 1.00 0.00 C ATOM 91 SG CYS A 7 3.046 7.844 7.925 1.00 0.00 S ATOM 0 H CYS A 7 2.290 5.522 5.843 1.00 0.00 H new ATOM 0 HA CYS A 7 0.584 7.228 7.063 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.188 7.351 5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.418 8.900 5.857 1.00 0.00 H new ATOM 96 N ALA A 8 0.522 7.747 3.835 1.00 0.00 N ATOM 97 CA ALA A 8 -0.231 8.399 2.773 1.00 0.00 C ATOM 98 C ALA A 8 -0.336 7.490 1.553 1.00 0.00 C ATOM 99 O ALA A 8 0.644 7.382 0.833 1.00 0.00 O ATOM 100 CB ALA A 8 0.457 9.707 2.381 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.393 6.914 1.356 1.00 0.00 O ATOM 0 H ALA A 8 1.266 7.130 3.510 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.236 8.610 3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.109 10.192 1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.505 10.367 3.247 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.467 9.496 2.030 1.00 0.00 H new TER 107 ALA A 8