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 -116:sc= -0.196 (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.754 0.787 -2.610 1.00 0.00 N ATOM 32 CA GLY A 3 0.407 -0.343 -3.451 1.00 0.00 C ATOM 33 C GLY A 3 1.149 -1.605 -3.062 1.00 0.00 C ATOM 34 O GLY A 3 1.406 -2.468 -3.902 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.666 -0.522 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.629 -0.100 -4.490 1.00 0.00 H new ATOM 38 N PHE A 4 1.491 -1.712 -1.784 1.00 0.00 N ATOM 39 CA PHE A 4 2.205 -2.878 -1.279 1.00 0.00 C ATOM 40 C PHE A 4 1.225 -3.954 -0.831 1.00 0.00 C ATOM 41 O PHE A 4 1.462 -5.147 -1.020 1.00 0.00 O ATOM 42 CB PHE A 4 3.111 -2.487 -0.110 1.00 0.00 C ATOM 43 CG PHE A 4 2.465 -1.550 0.868 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.529 -2.014 1.779 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.794 -0.204 0.877 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.933 -1.153 2.680 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.201 0.662 1.777 1.00 0.00 C ATOM 48 CZ PHE A 4 1.269 0.187 2.680 1.00 0.00 C ATOM 0 H PHE A 4 1.285 -1.005 -1.078 1.00 0.00 H new ATOM 0 HA PHE A 4 2.820 -3.274 -2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.420 -3.390 0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.015 -2.021 -0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.263 -3.061 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.522 0.173 0.173 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.205 -1.527 3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.466 1.709 1.774 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.804 0.862 3.384 1.00 0.00 H new ATOM 58 N MET A 5 0.122 -3.519 -0.236 1.00 0.00 N ATOM 59 CA MET A 5 -0.905 -4.436 0.244 1.00 0.00 C ATOM 60 C MET A 5 -2.046 -4.548 -0.761 1.00 0.00 C ATOM 61 O MET A 5 -2.669 -5.629 -0.830 1.00 0.00 O ATOM 62 CB MET A 5 -1.442 -3.969 1.597 1.00 0.00 C ATOM 63 CG MET A 5 -2.124 -2.611 1.546 1.00 0.00 C ATOM 64 SD MET A 5 -2.634 -2.027 3.173 1.00 0.00 S ATOM 65 CE MET A 5 -2.302 -0.273 3.026 1.00 0.00 C ATOM 66 OXT MET A 5 -2.310 -3.553 -1.468 1.00 0.00 O ATOM 0 H MET A 5 -0.085 -2.534 -0.074 1.00 0.00 H new ATOM 0 HA MET A 5 -0.453 -5.421 0.362 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.150 -4.708 1.972 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.619 -3.926 2.310 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.445 -1.884 1.100 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.997 -2.672 0.896 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.524 0.011 3.735 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.969 -0.049 2.013 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.211 0.289 3.241 1.00 0.00 H new