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 172:sc= -1.58 (180deg=-1.7) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.699 0.799 -2.488 1.00 0.00 N ATOM 32 CA GLY A 3 0.221 -0.370 -3.204 1.00 0.00 C ATOM 33 C GLY A 3 0.897 -1.653 -2.760 1.00 0.00 C ATOM 34 O GLY A 3 0.980 -2.612 -3.526 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.855 -0.464 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.387 -0.229 -4.272 1.00 0.00 H new ATOM 38 N PHE A 4 1.379 -1.676 -1.520 1.00 0.00 N ATOM 39 CA PHE A 4 2.045 -2.860 -0.988 1.00 0.00 C ATOM 40 C PHE A 4 1.031 -3.947 -0.652 1.00 0.00 C ATOM 41 O PHE A 4 1.314 -5.139 -0.780 1.00 0.00 O ATOM 42 CB PHE A 4 2.874 -2.520 0.255 1.00 0.00 C ATOM 43 CG PHE A 4 2.302 -1.423 1.111 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.383 -1.713 2.105 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.691 -0.107 0.924 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.859 -0.709 2.897 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.171 0.901 1.713 1.00 0.00 C ATOM 48 CZ PHE A 4 1.254 0.600 2.701 1.00 0.00 C ATOM 0 H PHE A 4 1.321 -0.893 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 4 2.718 -3.231 -1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.979 -3.419 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.876 -2.230 -0.061 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.072 -2.735 2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.408 0.134 0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.142 -0.948 3.668 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.481 1.924 1.557 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.847 1.386 3.319 1.00 0.00 H new ATOM 58 N MET A 5 -0.152 -3.527 -0.220 1.00 0.00 N ATOM 59 CA MET A 5 -1.214 -4.463 0.136 1.00 0.00 C ATOM 60 C MET A 5 -1.724 -5.198 -1.099 1.00 0.00 C ATOM 61 O MET A 5 -2.550 -4.616 -1.834 1.00 0.00 O ATOM 62 CB MET A 5 -2.374 -3.728 0.812 1.00 0.00 C ATOM 63 CG MET A 5 -1.933 -2.702 1.843 1.00 0.00 C ATOM 64 SD MET A 5 -2.636 -1.068 1.549 1.00 0.00 S ATOM 65 CE MET A 5 -2.009 -0.719 -0.093 1.00 0.00 C ATOM 66 OXT MET A 5 -1.293 -6.349 -1.324 1.00 0.00 O ATOM 0 H MET A 5 -0.401 -2.544 -0.107 1.00 0.00 H new ATOM 0 HA MET A 5 -0.799 -5.191 0.833 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.970 -3.229 0.048 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.023 -4.459 1.295 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.224 -3.044 2.836 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.845 -2.631 1.836 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.471 0.192 -0.473 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.928 -0.587 -0.049 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.246 -1.550 -0.757 1.00 0.00 H new