USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 21 hydrogens (0 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 Single : A 5 MET CE :methyl -129:sc= -1.83 (180deg=-7.76!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.831 0.870 -2.668 1.00 0.00 N ATOM 32 CA GLY A 3 0.445 -0.314 -3.412 1.00 0.00 C ATOM 33 C GLY A 3 1.228 -1.543 -2.995 1.00 0.00 C ATOM 34 O GLY A 3 1.614 -2.356 -3.835 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.619 -0.499 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.596 -0.135 -4.477 1.00 0.00 H new ATOM 38 N PHE A 4 1.461 -1.679 -1.695 1.00 0.00 N ATOM 39 CA PHE A 4 2.200 -2.819 -1.167 1.00 0.00 C ATOM 40 C PHE A 4 1.254 -3.962 -0.818 1.00 0.00 C ATOM 41 O PHE A 4 1.559 -5.130 -1.053 1.00 0.00 O ATOM 42 CB PHE A 4 3.002 -2.411 0.070 1.00 0.00 C ATOM 43 CG PHE A 4 2.230 -1.558 1.037 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.318 -2.129 1.910 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.418 -0.186 1.071 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.608 -1.345 2.800 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.711 0.602 1.958 1.00 0.00 C ATOM 48 CZ PHE A 4 0.804 0.021 2.824 1.00 0.00 C ATOM 0 H PHE A 4 1.149 -1.014 -0.987 1.00 0.00 H new ATOM 0 HA PHE A 4 2.890 -3.161 -1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.342 -3.310 0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.893 -1.869 -0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.160 -3.197 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.126 0.273 0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.100 -1.801 3.476 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.867 1.671 1.975 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.250 0.635 3.518 1.00 0.00 H new ATOM 58 N MET A 5 0.103 -3.612 -0.253 1.00 0.00 N ATOM 59 CA MET A 5 -0.892 -4.606 0.132 1.00 0.00 C ATOM 60 C MET A 5 -2.008 -4.687 -0.906 1.00 0.00 C ATOM 61 O MET A 5 -2.228 -5.789 -1.451 1.00 0.00 O ATOM 62 CB MET A 5 -1.478 -4.267 1.504 1.00 0.00 C ATOM 63 CG MET A 5 -2.245 -2.954 1.529 1.00 0.00 C ATOM 64 SD MET A 5 -2.689 -2.443 3.201 1.00 0.00 S ATOM 65 CE MET A 5 -2.428 -0.675 3.095 1.00 0.00 C ATOM 66 OXT MET A 5 -2.653 -3.649 -1.162 1.00 0.00 O ATOM 0 H MET A 5 -0.163 -2.648 -0.052 1.00 0.00 H new ATOM 0 HA MET A 5 -0.399 -5.577 0.186 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.143 -5.073 1.815 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.670 -4.220 2.234 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.641 -2.175 1.063 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.151 -3.055 0.931 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.797 -0.350 3.922 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.940 -0.435 2.150 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.388 -0.162 3.148 1.00 0.00 H new