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 -139:sc= -2.85! (180deg=-4.27!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.690 0.785 -2.477 1.00 0.00 N ATOM 32 CA GLY A 3 0.206 -0.387 -3.183 1.00 0.00 C ATOM 33 C GLY A 3 0.877 -1.670 -2.729 1.00 0.00 C ATOM 34 O GLY A 3 0.949 -2.638 -3.485 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.870 -0.474 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.372 -0.255 -4.252 1.00 0.00 H new ATOM 38 N PHE A 4 1.369 -1.681 -1.493 1.00 0.00 N ATOM 39 CA PHE A 4 2.034 -2.863 -0.952 1.00 0.00 C ATOM 40 C PHE A 4 1.022 -3.961 -0.644 1.00 0.00 C ATOM 41 O PHE A 4 1.321 -5.149 -0.772 1.00 0.00 O ATOM 42 CB PHE A 4 2.830 -2.524 0.313 1.00 0.00 C ATOM 43 CG PHE A 4 2.240 -1.421 1.149 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.290 -1.699 2.116 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.646 -0.107 0.970 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.750 -0.688 2.888 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.110 0.908 1.739 1.00 0.00 C ATOM 48 CZ PHE A 4 1.161 0.617 2.699 1.00 0.00 C ATOM 0 H PHE A 4 1.320 -0.890 -0.851 1.00 0.00 H new ATOM 0 HA PHE A 4 2.728 -3.222 -1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.912 -3.422 0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.842 -2.241 0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.967 -2.718 2.269 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.389 0.125 0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.008 -0.918 3.638 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.433 1.928 1.589 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.741 1.409 3.301 1.00 0.00 H new ATOM 58 N MET A 5 -0.176 -3.555 -0.241 1.00 0.00 N ATOM 59 CA MET A 5 -1.236 -4.504 0.083 1.00 0.00 C ATOM 60 C MET A 5 -1.707 -5.238 -1.168 1.00 0.00 C ATOM 61 O MET A 5 -2.850 -5.741 -1.163 1.00 0.00 O ATOM 62 CB MET A 5 -2.421 -3.784 0.733 1.00 0.00 C ATOM 63 CG MET A 5 -2.016 -2.756 1.778 1.00 0.00 C ATOM 64 SD MET A 5 -2.718 -1.125 1.463 1.00 0.00 S ATOM 65 CE MET A 5 -1.497 -0.439 0.347 1.00 0.00 C ATOM 66 OXT MET A 5 -0.929 -5.303 -2.143 1.00 0.00 O ATOM 0 H MET A 5 -0.438 -2.576 -0.131 1.00 0.00 H new ATOM 0 HA MET A 5 -0.831 -5.231 0.786 1.00 0.00 H new ATOM 0 HB2 MET A 5 -3.004 -3.289 -0.044 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.073 -4.524 1.198 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.335 -3.100 2.762 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.929 -2.680 1.804 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.318 0.606 0.602 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.566 -0.999 0.437 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.863 -0.505 -0.678 1.00 0.00 H new