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 -117:sc= -3.21 (180deg=-8.77!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.783 0.829 -2.525 1.00 0.00 N ATOM 32 CA GLY A 3 0.325 -0.332 -3.269 1.00 0.00 C ATOM 33 C GLY A 3 0.988 -1.621 -2.819 1.00 0.00 C ATOM 34 O GLY A 3 1.138 -2.554 -3.608 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.755 -0.426 -3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.523 -0.179 -4.330 1.00 0.00 H new ATOM 38 N PHE A 4 1.381 -1.680 -1.550 1.00 0.00 N ATOM 39 CA PHE A 4 2.024 -2.872 -1.009 1.00 0.00 C ATOM 40 C PHE A 4 0.993 -3.950 -0.694 1.00 0.00 C ATOM 41 O PHE A 4 1.262 -5.142 -0.833 1.00 0.00 O ATOM 42 CB PHE A 4 2.833 -2.541 0.249 1.00 0.00 C ATOM 43 CG PHE A 4 2.246 -1.449 1.102 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.318 -1.747 2.086 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.629 -0.130 0.922 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.779 -0.746 2.874 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.095 0.873 1.707 1.00 0.00 C ATOM 48 CZ PHE A 4 1.169 0.565 2.684 1.00 0.00 C ATOM 0 H PHE A 4 1.266 -0.920 -0.880 1.00 0.00 H new ATOM 0 HA PHE A 4 2.707 -3.250 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.928 -3.444 0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.840 -2.250 -0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.012 -2.771 2.240 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.353 0.117 0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.054 -0.989 3.637 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.401 1.898 1.557 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.750 1.348 3.299 1.00 0.00 H new ATOM 58 N MET A 5 -0.190 -3.519 -0.269 1.00 0.00 N ATOM 59 CA MET A 5 -1.266 -4.448 0.065 1.00 0.00 C ATOM 60 C MET A 5 -1.772 -5.162 -1.184 1.00 0.00 C ATOM 61 O MET A 5 -1.333 -4.794 -2.294 1.00 0.00 O ATOM 62 CB MET A 5 -2.424 -3.706 0.738 1.00 0.00 C ATOM 63 CG MET A 5 -1.992 -2.817 1.891 1.00 0.00 C ATOM 64 SD MET A 5 -2.838 -1.224 1.898 1.00 0.00 S ATOM 65 CE MET A 5 -1.651 -0.207 1.023 1.00 0.00 C ATOM 66 OXT MET A 5 -2.603 -6.083 -1.042 1.00 0.00 O ATOM 0 H MET A 5 -0.429 -2.535 -0.148 1.00 0.00 H new ATOM 0 HA MET A 5 -0.867 -5.190 0.756 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.935 -3.097 -0.007 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.147 -4.435 1.104 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.186 -3.331 2.833 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.916 -2.652 1.834 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.288 0.579 1.685 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.813 -0.824 0.698 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.129 0.243 0.153 1.00 0.00 H new