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 167:sc= 0 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.844 0.847 -2.617 1.00 0.00 N ATOM 32 CA GLY A 3 0.452 -0.277 -3.448 1.00 0.00 C ATOM 33 C GLY A 3 1.097 -1.580 -3.017 1.00 0.00 C ATOM 34 O GLY A 3 1.287 -2.484 -3.831 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.632 -0.386 -3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.721 -0.069 -4.483 1.00 0.00 H new ATOM 38 N PHE A 4 1.435 -1.679 -1.735 1.00 0.00 N ATOM 39 CA PHE A 4 2.059 -2.886 -1.204 1.00 0.00 C ATOM 40 C PHE A 4 1.004 -3.908 -0.798 1.00 0.00 C ATOM 41 O PHE A 4 1.189 -5.111 -0.972 1.00 0.00 O ATOM 42 CB PHE A 4 2.945 -2.553 -0.002 1.00 0.00 C ATOM 43 CG PHE A 4 2.352 -1.539 0.934 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.435 -1.921 1.900 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.715 -0.205 0.851 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.892 -0.991 2.765 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.175 0.730 1.712 1.00 0.00 C ATOM 48 CZ PHE A 4 1.262 0.338 2.671 1.00 0.00 C ATOM 0 H PHE A 4 1.288 -0.941 -1.047 1.00 0.00 H new ATOM 0 HA PHE A 4 2.678 -3.315 -1.992 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.146 -3.470 0.552 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.904 -2.182 -0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.142 -2.957 1.977 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.429 0.108 0.104 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.179 -1.302 3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.467 1.767 1.635 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.838 1.067 3.346 1.00 0.00 H new ATOM 58 N MET A 5 -0.103 -3.415 -0.257 1.00 0.00 N ATOM 59 CA MET A 5 -1.194 -4.281 0.176 1.00 0.00 C ATOM 60 C MET A 5 -1.866 -4.946 -1.021 1.00 0.00 C ATOM 61 O MET A 5 -2.183 -6.150 -0.926 1.00 0.00 O ATOM 62 CB MET A 5 -2.227 -3.480 0.971 1.00 0.00 C ATOM 63 CG MET A 5 -1.613 -2.537 1.993 1.00 0.00 C ATOM 64 SD MET A 5 -2.845 -1.790 3.076 1.00 0.00 S ATOM 65 CE MET A 5 -2.628 -0.054 2.691 1.00 0.00 C ATOM 66 OXT MET A 5 -2.069 -4.257 -2.043 1.00 0.00 O ATOM 0 H MET A 5 -0.270 -2.420 -0.107 1.00 0.00 H new ATOM 0 HA MET A 5 -0.775 -5.057 0.816 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.838 -2.902 0.277 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.895 -4.172 1.484 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.888 -3.083 2.596 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.067 -1.750 1.473 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.462 0.516 3.099 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.696 0.302 3.130 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.594 0.077 1.609 1.00 0.00 H new