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 -151:sc= -0.493 (180deg=-2.01!) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -3.109 -0.934 -2.146 1.00 1.00 N ATOM 30 CA GLY A 3 -3.089 0.555 -2.094 1.00 1.00 C ATOM 31 C GLY A 3 -1.742 1.029 -1.546 1.00 1.00 C ATOM 32 O GLY A 3 -1.258 2.089 -1.894 1.00 1.00 O ATOM 0 HA2 GLY A 3 -3.253 0.966 -3.090 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.899 0.918 -1.461 1.00 1.00 H new ATOM 36 N PHE A 4 -1.131 0.253 -0.693 1.00 1.00 N ATOM 37 CA PHE A 4 0.184 0.657 -0.126 1.00 1.00 C ATOM 38 C PHE A 4 1.184 -0.498 -0.232 1.00 1.00 C ATOM 39 O PHE A 4 2.350 -0.298 -0.511 1.00 1.00 O ATOM 40 CB PHE A 4 -0.097 0.993 1.341 1.00 1.00 C ATOM 41 CG PHE A 4 -0.995 -0.061 1.940 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.385 0.060 1.832 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.437 -1.162 2.603 1.00 1.00 C ATOM 44 CE1 PHE A 4 -3.218 -0.918 2.387 1.00 1.00 C ATOM 45 CE2 PHE A 4 -1.271 -2.140 3.157 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.661 -2.018 3.050 1.00 1.00 C ATOM 0 H PHE A 4 -1.487 -0.645 -0.365 1.00 1.00 H new ATOM 0 HA PHE A 4 0.619 1.503 -0.659 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.839 1.047 1.898 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.569 1.973 1.416 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.815 0.908 1.320 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.636 -1.256 2.686 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.291 -0.824 2.304 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.842 -2.989 3.667 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.304 -2.772 3.479 1.00 1.00 H new ATOM 56 N MET A 5 0.736 -1.704 -0.012 1.00 1.00 N ATOM 57 CA MET A 5 1.660 -2.869 -0.101 1.00 1.00 C ATOM 58 C MET A 5 2.278 -2.948 -1.500 1.00 1.00 C ATOM 59 O MET A 5 3.251 -2.250 -1.737 1.00 1.00 O ATOM 60 CB MET A 5 0.784 -4.094 0.166 1.00 1.00 C ATOM 61 CG MET A 5 0.750 -4.381 1.668 1.00 1.00 C ATOM 62 SD MET A 5 1.365 -6.054 1.975 1.00 1.00 S ATOM 63 CE MET A 5 0.231 -6.918 0.861 1.00 1.00 C ATOM 64 OXT MET A 5 1.768 -3.705 -2.309 1.00 1.00 O ATOM 0 H MET A 5 -0.229 -1.932 0.225 1.00 1.00 H new ATOM 0 HA MET A 5 2.484 -2.795 0.608 1.00 1.00 H new ATOM 0 HB2 MET A 5 -0.226 -3.919 -0.204 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.175 -4.958 -0.371 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.361 -3.653 2.202 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.268 -4.281 2.045 1.00 1.00 H new ATOM 0 HE1 MET A 5 0.055 -7.927 1.232 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.715 -6.378 0.814 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.669 -6.970 -0.136 1.00 1.00 H new