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 0.591 0.818 -2.512 1.00 0.00 N ATOM 32 CA GLY A 3 0.153 -0.350 -3.254 1.00 0.00 C ATOM 33 C GLY A 3 0.934 -1.595 -2.893 1.00 0.00 C ATOM 34 O GLY A 3 1.158 -2.462 -3.737 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.906 -0.522 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.257 -0.157 -4.322 1.00 0.00 H new ATOM 38 N PHE A 4 1.345 -1.689 -1.634 1.00 0.00 N ATOM 39 CA PHE A 4 2.101 -2.845 -1.164 1.00 0.00 C ATOM 40 C PHE A 4 1.160 -3.937 -0.673 1.00 0.00 C ATOM 41 O PHE A 4 1.397 -5.125 -0.893 1.00 0.00 O ATOM 42 CB PHE A 4 3.060 -2.443 -0.042 1.00 0.00 C ATOM 43 CG PHE A 4 2.449 -1.530 0.983 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.604 -2.032 1.959 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.724 -0.173 0.971 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.041 -1.195 2.904 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.165 0.669 1.913 1.00 0.00 C ATOM 48 CZ PHE A 4 1.323 0.157 2.882 1.00 0.00 C ATOM 0 H PHE A 4 1.168 -0.981 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 4 2.682 -3.231 -2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.419 -3.344 0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.930 -1.952 -0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.383 -3.089 1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.383 0.232 0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.381 -1.598 3.659 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.386 1.726 1.892 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.886 0.813 3.621 1.00 0.00 H new ATOM 58 N MET A 5 0.090 -3.522 -0.007 1.00 0.00 N ATOM 59 CA MET A 5 -0.896 -4.460 0.517 1.00 0.00 C ATOM 60 C MET A 5 -1.899 -4.856 -0.562 1.00 0.00 C ATOM 61 O MET A 5 -1.645 -4.552 -1.746 1.00 0.00 O ATOM 62 CB MET A 5 -1.630 -3.859 1.724 1.00 0.00 C ATOM 63 CG MET A 5 -1.932 -2.371 1.603 1.00 0.00 C ATOM 64 SD MET A 5 -2.808 -1.949 0.083 1.00 0.00 S ATOM 65 CE MET A 5 -2.157 -0.310 -0.234 1.00 0.00 C ATOM 66 OXT MET A 5 -2.931 -5.469 -0.213 1.00 0.00 O ATOM 0 H MET A 5 -0.118 -2.542 0.183 1.00 0.00 H new ATOM 0 HA MET A 5 -0.365 -5.355 0.841 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.567 -4.397 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.028 -4.023 2.618 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.529 -2.057 2.459 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.997 -1.812 1.644 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.603 0.089 -1.145 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.396 0.345 0.604 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.075 -0.365 -0.354 1.00 0.00 H new