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 163:sc= -0.141 (180deg=-0.616) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -3.133 -0.919 -2.153 1.00 1.00 N ATOM 30 CA GLY A 3 -3.093 0.570 -2.108 1.00 1.00 C ATOM 31 C GLY A 3 -1.748 1.030 -1.541 1.00 1.00 C ATOM 32 O GLY A 3 -1.258 2.093 -1.865 1.00 1.00 O ATOM 0 HA2 GLY A 3 -3.236 0.978 -3.108 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.908 0.947 -1.490 1.00 1.00 H new ATOM 36 N PHE A 4 -1.148 0.237 -0.697 1.00 1.00 N ATOM 37 CA PHE A 4 0.163 0.628 -0.110 1.00 1.00 C ATOM 38 C PHE A 4 1.179 -0.504 -0.283 1.00 1.00 C ATOM 39 O PHE A 4 2.319 -0.280 -0.638 1.00 1.00 O ATOM 40 CB PHE A 4 -0.120 0.874 1.374 1.00 1.00 C ATOM 41 CG PHE A 4 -0.987 -0.237 1.916 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.378 -0.174 1.767 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.401 -1.329 2.567 1.00 1.00 C ATOM 44 CE1 PHE A 4 -3.183 -1.203 2.269 1.00 1.00 C ATOM 45 CE2 PHE A 4 -1.206 -2.358 3.069 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.597 -2.295 2.920 1.00 1.00 C ATOM 0 H PHE A 4 -1.510 -0.665 -0.389 1.00 1.00 H new ATOM 0 HA PHE A 4 0.584 1.509 -0.594 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.816 0.922 1.930 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.618 1.835 1.505 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.830 0.669 1.265 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.672 -1.377 2.682 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.256 -1.155 2.154 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.754 -3.201 3.571 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.218 -3.089 3.307 1.00 1.00 H new ATOM 56 N MET A 5 0.775 -1.720 -0.034 1.00 1.00 N ATOM 57 CA MET A 5 1.718 -2.864 -0.184 1.00 1.00 C ATOM 58 C MET A 5 2.335 -2.862 -1.585 1.00 1.00 C ATOM 59 O MET A 5 3.461 -2.409 -1.715 1.00 1.00 O ATOM 60 CB MET A 5 0.860 -4.114 0.022 1.00 1.00 C ATOM 61 CG MET A 5 0.631 -4.333 1.519 1.00 1.00 C ATOM 62 SD MET A 5 1.710 -5.663 2.106 1.00 1.00 S ATOM 63 CE MET A 5 3.026 -4.610 2.766 1.00 1.00 C ATOM 64 OXT MET A 5 1.671 -3.312 -2.505 1.00 1.00 O ATOM 0 H MET A 5 -0.167 -1.970 0.267 1.00 1.00 H new ATOM 0 HA MET A 5 2.544 -2.814 0.526 1.00 1.00 H new ATOM 0 HB2 MET A 5 -0.095 -4.001 -0.490 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.354 -4.983 -0.412 1.00 1.00 H new ATOM 0 HG2 MET A 5 0.837 -3.414 2.068 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.412 -4.588 1.705 1.00 1.00 H new ATOM 0 HE1 MET A 5 3.653 -5.192 3.442 1.00 1.00 H new ATOM 0 HE2 MET A 5 3.633 -4.229 1.945 1.00 1.00 H new ATOM 0 HE3 MET A 5 2.585 -3.774 3.309 1.00 1.00 H new