USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, 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 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+ 147:sc= 0.633 (180deg=0.148) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.418 0.031 7.102 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.262 1.254 7.221 1.00 0.00 C ATOM 3 C PHE A 1 8.609 2.231 8.194 1.00 0.00 C ATOM 4 O PHE A 1 8.372 1.899 9.356 1.00 0.00 O ATOM 5 CB PHE A 1 9.404 1.907 5.847 1.00 0.00 C ATOM 6 CG PHE A 1 10.189 0.996 4.935 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.519 0.114 4.080 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.588 1.036 4.944 1.00 0.00 C ATOM 9 CE1 PHE A 1 10.248 -0.731 3.235 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.318 0.191 4.098 1.00 0.00 C ATOM 11 CZ PHE A 1 11.647 -0.692 3.243 1.00 0.00 C ATOM 0 H1 PHE A 1 8.492 -0.350 6.137 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.745 -0.684 7.782 1.00 0.00 H new ATOM 0 H3 PHE A 1 7.427 0.272 7.304 1.00 0.00 H new ATOM 0 HA PHE A 1 10.249 0.983 7.595 1.00 0.00 H new ATOM 0 HB2 PHE A 1 8.419 2.103 5.423 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.909 2.869 5.940 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.439 0.085 4.072 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.105 1.718 5.603 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.731 -1.413 2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.398 0.221 4.105 1.00 0.00 H new ATOM 0 HZ PHE A 1 12.209 -1.343 2.590 1.00 0.00 H new HETATM 23 N DHA A 2 8.312 3.455 7.717 1.00 0.00 N HETATM 24 CA DHA A 2 7.716 4.395 8.550 1.00 0.00 C HETATM 25 CB DHA A 2 8.036 4.744 9.792 1.00 0.00 C HETATM 26 C DHA A 2 6.583 5.059 7.899 1.00 0.00 C HETATM 27 O DHA A 2 5.594 4.443 7.505 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.457 5.509 10.309 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.877 4.265 10.293 1.00 0.00 H new HETATM 0 H2 DHA A 2 7.945 3.300 6.778 1.00 0.00 H new HETATM 31 N DAL A 3 6.694 6.390 7.804 1.00 0.00 N HETATM 32 CA DAL A 3 5.608 7.131 7.217 1.00 0.00 C HETATM 33 CB DAL A 3 4.300 6.523 7.722 1.00 0.00 C HETATM 34 C DAL A 3 5.689 7.105 5.687 1.00 0.00 C HETATM 35 O DAL A 3 5.073 7.928 5.010 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.247 5.476 7.425 1.00 0.00 H new HETATM 0 HB2 DAL A 3 4.262 6.594 8.809 1.00 0.00 H new HETATM 0 HA DAL A 3 5.663 8.179 7.511 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.659 6.643 7.589 1.00 0.00 H new ATOM 40 N LEU A 4 6.483 6.186 5.146 1.00 0.00 N ATOM 41 CA LEU A 4 6.646 6.103 3.693 1.00 0.00 C ATOM 42 C LEU A 4 5.726 5.057 3.060 1.00 0.00 C ATOM 43 O LEU A 4 5.567 5.026 1.839 1.00 0.00 O ATOM 44 CB LEU A 4 8.095 5.774 3.347 1.00 0.00 C ATOM 45 CG LEU A 4 8.712 4.915 4.449 1.00 0.00 C ATOM 46 CD1 LEU A 4 9.964 4.219 3.908 1.00 0.00 C ATOM 47 CD2 LEU A 4 9.097 5.805 5.633 1.00 0.00 C ATOM 0 H LEU A 4 7.016 5.498 5.678 1.00 0.00 H new ATOM 0 HA LEU A 4 6.372 7.077 3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.139 5.246 2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.667 6.694 3.228 1.00 0.00 H new ATOM 0 HG LEU A 4 7.990 4.167 4.776 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.407 3.605 4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.692 3.587 3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.686 4.969 3.583 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.537 5.193 6.420 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.820 6.552 5.307 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.208 6.305 6.017 1.00 0.00 H new HETATM 59 N DHA A 5 5.108 4.189 3.880 1.00 0.00 N HETATM 60 CA DHA A 5 4.260 3.220 3.344 1.00 0.00 C HETATM 61 CB DHA A 5 4.347 2.567 2.215 1.00 0.00 C HETATM 62 C DHA A 5 3.118 2.973 4.194 1.00 0.00 C HETATM 63 O DHA A 5 3.097 2.056 4.995 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.585 1.834 1.949 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.181 2.756 1.539 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.896 4.608 4.786 1.00 0.00 H new ATOM 67 N LEU A 6 2.111 3.815 3.976 1.00 0.00 N ATOM 68 CA LEU A 6 0.866 3.711 4.727 1.00 0.00 C ATOM 69 C LEU A 6 0.402 5.099 5.127 1.00 0.00 C ATOM 70 O LEU A 6 -0.753 5.477 4.938 1.00 0.00 O ATOM 71 CB LEU A 6 1.051 2.864 5.988 1.00 0.00 C ATOM 72 CG LEU A 6 2.206 3.424 6.844 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.621 4.140 8.063 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.148 2.304 7.326 1.00 0.00 C ATOM 0 H LEU A 6 2.133 4.570 3.291 1.00 0.00 H new ATOM 0 HA LEU A 6 0.123 3.230 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.129 2.858 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.261 1.831 5.713 1.00 0.00 H new ATOM 0 HG LEU A 6 2.783 4.114 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.431 4.539 8.674 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.980 4.957 7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.035 3.435 8.653 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.949 2.736 7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.587 1.591 7.930 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.575 1.792 6.464 1.00 0.00 H new ATOM 86 N CYS A 7 1.342 5.844 5.666 1.00 0.00 N ATOM 87 CA CYS A 7 1.116 7.203 6.102 1.00 0.00 C ATOM 88 C CYS A 7 0.251 7.961 5.105 1.00 0.00 C ATOM 89 O CYS A 7 -0.238 9.052 5.393 1.00 0.00 O ATOM 90 CB CYS A 7 2.482 7.852 6.219 1.00 0.00 C ATOM 91 SG CYS A 7 3.046 7.816 7.932 1.00 0.00 S ATOM 0 H CYS A 7 2.297 5.518 5.815 1.00 0.00 H new ATOM 0 HA CYS A 7 0.587 7.219 7.055 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.196 7.330 5.583 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.434 8.882 5.866 1.00 0.00 H new ATOM 96 N ALA A 8 0.068 7.369 3.934 1.00 0.00 N ATOM 97 CA ALA A 8 -0.742 7.981 2.895 1.00 0.00 C ATOM 98 C ALA A 8 -1.788 8.914 3.500 1.00 0.00 C ATOM 99 O ALA A 8 -2.406 8.523 4.476 1.00 0.00 O ATOM 100 CB ALA A 8 -1.435 6.886 2.095 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.954 10.003 2.977 1.00 0.00 O ATOM 0 H ALA A 8 0.470 6.466 3.681 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.095 8.569 2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.045 7.338 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.686 6.237 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.071 6.298 2.757 1.00 0.00 H new TER 107 ALA A 8