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 1.338 0.783 -2.818 1.00 0.00 N ATOM 32 CA GLY A 3 0.895 -0.404 -3.527 1.00 0.00 C ATOM 33 C GLY A 3 1.501 -1.680 -2.973 1.00 0.00 C ATOM 34 O GLY A 3 1.884 -2.570 -3.731 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.192 -0.470 -3.473 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.156 -0.311 -4.581 1.00 0.00 H new ATOM 38 N PHE A 4 1.586 -1.772 -1.650 1.00 0.00 N ATOM 39 CA PHE A 4 2.148 -2.952 -1.005 1.00 0.00 C ATOM 40 C PHE A 4 1.058 -3.971 -0.689 1.00 0.00 C ATOM 41 O PHE A 4 1.266 -5.178 -0.815 1.00 0.00 O ATOM 42 CB PHE A 4 2.889 -2.564 0.275 1.00 0.00 C ATOM 43 CG PHE A 4 2.186 -1.527 1.104 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.130 -1.879 1.927 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.588 -0.202 1.063 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.485 -0.926 2.695 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.949 0.754 1.827 1.00 0.00 C ATOM 48 CZ PHE A 4 0.896 0.391 2.645 1.00 0.00 C ATOM 0 H PHE A 4 1.274 -1.046 -1.006 1.00 0.00 H new ATOM 0 HA PHE A 4 2.856 -3.407 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.037 -3.458 0.881 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.878 -2.191 0.010 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.806 -2.908 1.970 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.411 0.087 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.339 -1.212 3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.272 1.784 1.785 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.395 1.137 3.244 1.00 0.00 H new ATOM 58 N MET A 5 -0.104 -3.477 -0.280 1.00 0.00 N ATOM 59 CA MET A 5 -1.228 -4.346 0.053 1.00 0.00 C ATOM 60 C MET A 5 -1.762 -5.043 -1.194 1.00 0.00 C ATOM 61 O MET A 5 -2.581 -4.427 -1.910 1.00 0.00 O ATOM 62 CB MET A 5 -2.350 -3.540 0.714 1.00 0.00 C ATOM 63 CG MET A 5 -1.874 -2.648 1.847 1.00 0.00 C ATOM 64 SD MET A 5 -3.198 -2.216 2.992 1.00 0.00 S ATOM 65 CE MET A 5 -3.945 -0.829 2.139 1.00 0.00 C ATOM 66 OXT MET A 5 -1.355 -6.196 -1.446 1.00 0.00 O ATOM 0 H MET A 5 -0.294 -2.481 -0.171 1.00 0.00 H new ATOM 0 HA MET A 5 -0.872 -5.103 0.752 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.837 -2.924 -0.042 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.103 -4.229 1.097 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.077 -3.154 2.393 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.446 -1.736 1.431 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.783 -0.450 2.725 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.205 -0.039 2.011 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.303 -1.153 1.162 1.00 0.00 H new