USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.818 0.882 -2.665 1.00 0.00 N ATOM 32 CA GLY A 3 0.395 -0.308 -3.380 1.00 0.00 C ATOM 33 C GLY A 3 1.170 -1.542 -2.967 1.00 0.00 C ATOM 34 O GLY A 3 1.512 -2.377 -3.804 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.668 -0.475 -3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.519 -0.147 -4.451 1.00 0.00 H new ATOM 38 N PHE A 4 1.445 -1.658 -1.673 1.00 0.00 N ATOM 39 CA PHE A 4 2.182 -2.803 -1.150 1.00 0.00 C ATOM 40 C PHE A 4 1.231 -3.924 -0.754 1.00 0.00 C ATOM 41 O PHE A 4 1.513 -5.102 -0.977 1.00 0.00 O ATOM 42 CB PHE A 4 3.026 -2.389 0.057 1.00 0.00 C ATOM 43 CG PHE A 4 2.302 -1.500 1.027 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.399 -2.030 1.934 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.524 -0.133 1.029 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.732 -1.213 2.827 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.860 0.690 1.917 1.00 0.00 C ATOM 48 CZ PHE A 4 0.963 0.150 2.818 1.00 0.00 C ATOM 0 H PHE A 4 1.169 -0.975 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 4 2.842 -3.167 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.360 -3.285 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.920 -1.874 -0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.214 -3.094 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.225 0.295 0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.032 -1.638 3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.042 1.755 1.907 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.443 0.791 3.514 1.00 0.00 H new ATOM 58 N MET A 5 0.102 -3.550 -0.165 1.00 0.00 N ATOM 59 CA MET A 5 -0.896 -4.523 0.266 1.00 0.00 C ATOM 60 C MET A 5 -1.756 -4.977 -0.909 1.00 0.00 C ATOM 61 O MET A 5 -2.240 -4.104 -1.660 1.00 0.00 O ATOM 62 CB MET A 5 -1.782 -3.925 1.361 1.00 0.00 C ATOM 63 CG MET A 5 -2.413 -2.597 0.976 1.00 0.00 C ATOM 64 SD MET A 5 -3.753 -2.120 2.084 1.00 0.00 S ATOM 65 CE MET A 5 -2.828 -1.476 3.475 1.00 0.00 C ATOM 66 OXT MET A 5 -1.937 -6.202 -1.070 1.00 0.00 O ATOM 0 H MET A 5 -0.146 -2.579 0.026 1.00 0.00 H new ATOM 0 HA MET A 5 -0.372 -5.391 0.666 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.572 -4.635 1.606 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.186 -3.787 2.263 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.648 -1.820 0.981 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.795 -2.662 -0.043 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.520 -1.139 4.247 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.186 -2.259 3.879 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.214 -0.637 3.147 1.00 0.00 H new