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 0.170 0.193 -3.154 1.00 0.00 N ATOM 32 CA GLY A 3 0.767 -1.049 -3.618 1.00 0.00 C ATOM 33 C GLY A 3 1.595 -1.735 -2.548 1.00 0.00 C ATOM 34 O GLY A 3 2.341 -2.672 -2.837 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.021 -1.724 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.397 -0.844 -4.483 1.00 0.00 H new ATOM 38 N PHE A 4 1.459 -1.273 -1.311 1.00 0.00 N ATOM 39 CA PHE A 4 2.191 -1.850 -0.190 1.00 0.00 C ATOM 40 C PHE A 4 1.666 -3.245 0.123 1.00 0.00 C ATOM 41 O PHE A 4 2.435 -4.170 0.386 1.00 0.00 O ATOM 42 CB PHE A 4 2.052 -0.958 1.045 1.00 0.00 C ATOM 43 CG PHE A 4 0.635 -0.812 1.527 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.227 0.093 0.927 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.165 -1.581 2.579 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.529 0.227 1.365 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.138 -1.451 3.023 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.987 -0.546 2.415 1.00 0.00 C ATOM 0 H PHE A 4 0.846 -0.498 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 4 3.244 -1.921 -0.464 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.660 -1.370 1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.453 0.030 0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.125 0.701 0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.824 -2.290 3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.189 0.936 0.887 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.492 -2.056 3.844 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.005 -0.443 2.759 1.00 0.00 H new ATOM 58 N MET A 5 0.347 -3.381 0.088 1.00 0.00 N ATOM 59 CA MET A 5 -0.301 -4.656 0.365 1.00 0.00 C ATOM 60 C MET A 5 -0.429 -5.491 -0.905 1.00 0.00 C ATOM 61 O MET A 5 -0.913 -6.638 -0.811 1.00 0.00 O ATOM 62 CB MET A 5 -1.683 -4.432 0.990 1.00 0.00 C ATOM 63 CG MET A 5 -2.444 -3.236 0.427 1.00 0.00 C ATOM 64 SD MET A 5 -2.586 -3.272 -1.370 1.00 0.00 S ATOM 65 CE MET A 5 -2.769 -1.527 -1.729 1.00 0.00 C ATOM 66 OXT MET A 5 -0.045 -4.990 -1.983 1.00 0.00 O ATOM 0 H MET A 5 -0.297 -2.621 -0.130 1.00 0.00 H new ATOM 0 HA MET A 5 0.322 -5.202 1.074 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.284 -5.330 0.845 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.564 -4.298 2.065 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.442 -3.209 0.864 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.940 -2.318 0.728 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.868 -1.385 -2.805 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.659 -1.144 -1.229 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.892 -0.988 -1.372 1.00 0.00 H new