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 0.738 0.829 -2.599 1.00 0.00 N ATOM 32 CA GLY A 3 0.304 -0.318 -3.375 1.00 0.00 C ATOM 33 C GLY A 3 1.029 -1.592 -2.987 1.00 0.00 C ATOM 34 O GLY A 3 1.201 -2.491 -3.809 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.768 -0.459 -3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.468 -0.119 -4.434 1.00 0.00 H new ATOM 38 N PHE A 4 1.450 -1.670 -1.729 1.00 0.00 N ATOM 39 CA PHE A 4 2.156 -2.847 -1.232 1.00 0.00 C ATOM 40 C PHE A 4 1.170 -3.896 -0.738 1.00 0.00 C ATOM 41 O PHE A 4 1.373 -5.096 -0.925 1.00 0.00 O ATOM 42 CB PHE A 4 3.114 -2.464 -0.102 1.00 0.00 C ATOM 43 CG PHE A 4 2.537 -1.480 0.876 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.606 -1.885 1.820 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.925 -0.150 0.851 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.074 -0.982 2.721 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.396 0.758 1.748 1.00 0.00 C ATOM 48 CZ PHE A 4 1.470 0.341 2.685 1.00 0.00 C ATOM 0 H PHE A 4 1.315 -0.934 -1.036 1.00 0.00 H new ATOM 0 HA PHE A 4 2.733 -3.266 -2.056 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.407 -3.366 0.435 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.021 -2.042 -0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.293 -2.918 1.852 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.650 0.181 0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.350 -1.310 3.452 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.706 1.792 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.056 1.049 3.388 1.00 0.00 H new ATOM 58 N MET A 5 0.100 -3.432 -0.105 1.00 0.00 N ATOM 59 CA MET A 5 -0.927 -4.322 0.423 1.00 0.00 C ATOM 60 C MET A 5 -1.700 -4.994 -0.708 1.00 0.00 C ATOM 61 O MET A 5 -2.061 -4.291 -1.676 1.00 0.00 O ATOM 62 CB MET A 5 -1.890 -3.544 1.322 1.00 0.00 C ATOM 63 CG MET A 5 -2.412 -2.265 0.689 1.00 0.00 C ATOM 64 SD MET A 5 -3.976 -1.724 1.405 1.00 0.00 S ATOM 65 CE MET A 5 -3.406 -0.490 2.571 1.00 0.00 C ATOM 66 OXT MET A 5 -1.935 -6.218 -0.617 1.00 0.00 O ATOM 0 H MET A 5 -0.080 -2.441 0.056 1.00 0.00 H new ATOM 0 HA MET A 5 -0.435 -5.096 1.011 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.734 -4.185 1.577 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.384 -3.298 2.255 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.670 -1.476 0.809 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.542 -2.421 -0.382 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.261 -0.062 3.094 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.734 -0.954 3.293 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.876 0.298 2.036 1.00 0.00 H new