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 164:sc= -0.0139 (180deg=-0.655) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.581 0.897 -2.577 1.00 0.00 N ATOM 32 CA GLY A 3 0.129 -0.301 -3.257 1.00 0.00 C ATOM 33 C GLY A 3 0.982 -1.509 -2.930 1.00 0.00 C ATOM 34 O GLY A 3 1.323 -2.295 -3.814 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.905 -0.504 -2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.143 -0.131 -4.334 1.00 0.00 H new ATOM 38 N PHE A 4 1.324 -1.660 -1.655 1.00 0.00 N ATOM 39 CA PHE A 4 2.140 -2.782 -1.211 1.00 0.00 C ATOM 40 C PHE A 4 1.265 -3.948 -0.770 1.00 0.00 C ATOM 41 O PHE A 4 1.570 -5.109 -1.045 1.00 0.00 O ATOM 42 CB PHE A 4 3.054 -2.357 -0.062 1.00 0.00 C ATOM 43 CG PHE A 4 2.357 -1.555 1.000 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.665 -2.187 2.020 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.395 -0.171 0.979 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.023 -1.452 3.000 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.755 0.570 1.955 1.00 0.00 C ATOM 48 CZ PHE A 4 1.069 -0.073 2.967 1.00 0.00 C ATOM 0 H PHE A 4 1.048 -1.019 -0.911 1.00 0.00 H new ATOM 0 HA PHE A 4 2.753 -3.105 -2.052 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.488 -3.247 0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.880 -1.770 -0.464 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.626 -3.266 2.050 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.931 0.336 0.190 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.486 -1.956 3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.791 1.649 1.926 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.569 0.503 3.732 1.00 0.00 H new ATOM 58 N MET A 5 0.174 -3.629 -0.082 1.00 0.00 N ATOM 59 CA MET A 5 -0.751 -4.648 0.402 1.00 0.00 C ATOM 60 C MET A 5 -1.551 -5.248 -0.750 1.00 0.00 C ATOM 61 O MET A 5 -2.162 -4.470 -1.513 1.00 0.00 O ATOM 62 CB MET A 5 -1.700 -4.052 1.441 1.00 0.00 C ATOM 63 CG MET A 5 -2.608 -2.967 0.886 1.00 0.00 C ATOM 64 SD MET A 5 -3.623 -2.193 2.159 1.00 0.00 S ATOM 65 CE MET A 5 -2.396 -1.223 3.030 1.00 0.00 C ATOM 66 OXT MET A 5 -1.558 -6.491 -0.881 1.00 0.00 O ATOM 0 H MET A 5 -0.092 -2.673 0.153 1.00 0.00 H new ATOM 0 HA MET A 5 -0.167 -5.442 0.867 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.315 -4.849 1.859 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.113 -3.638 2.261 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.001 -2.205 0.398 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.256 -3.396 0.122 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.894 -0.479 3.651 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.795 -1.878 3.660 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.751 -0.720 2.309 1.00 0.00 H new