USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.709 0.896 -2.608 1.00 0.00 N ATOM 32 CA GLY A 3 0.241 -0.297 -3.290 1.00 0.00 C ATOM 33 C GLY A 3 1.050 -1.527 -2.929 1.00 0.00 C ATOM 34 O GLY A 3 1.360 -2.349 -3.791 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.806 -0.468 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.289 -0.138 -4.367 1.00 0.00 H new ATOM 38 N PHE A 4 1.391 -1.652 -1.652 1.00 0.00 N ATOM 39 CA PHE A 4 2.168 -2.792 -1.178 1.00 0.00 C ATOM 40 C PHE A 4 1.250 -3.931 -0.750 1.00 0.00 C ATOM 41 O PHE A 4 1.534 -5.101 -1.007 1.00 0.00 O ATOM 42 CB PHE A 4 3.066 -2.380 -0.009 1.00 0.00 C ATOM 43 CG PHE A 4 2.377 -1.511 1.005 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.567 -2.069 1.980 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.543 -0.136 0.980 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.934 -1.270 2.913 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.912 0.667 1.909 1.00 0.00 C ATOM 48 CZ PHE A 4 1.107 0.101 2.878 1.00 0.00 C ATOM 0 H PHE A 4 1.142 -0.979 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 4 2.794 -3.139 -2.000 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.437 -3.277 0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.935 -1.849 -0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.429 -3.140 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.173 0.313 0.226 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.305 -1.716 3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.048 1.738 1.878 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.614 0.728 3.606 1.00 0.00 H new ATOM 58 N MET A 5 0.150 -3.580 -0.094 1.00 0.00 N ATOM 59 CA MET A 5 -0.812 -4.571 0.371 1.00 0.00 C ATOM 60 C MET A 5 -1.626 -5.127 -0.793 1.00 0.00 C ATOM 61 O MET A 5 -1.581 -4.526 -1.887 1.00 0.00 O ATOM 62 CB MET A 5 -1.746 -3.956 1.414 1.00 0.00 C ATOM 63 CG MET A 5 -2.620 -2.839 0.866 1.00 0.00 C ATOM 64 SD MET A 5 -4.043 -2.491 1.917 1.00 0.00 S ATOM 65 CE MET A 5 -3.737 -0.778 2.343 1.00 0.00 C ATOM 66 OXT MET A 5 -2.302 -6.161 -0.602 1.00 0.00 O ATOM 0 H MET A 5 -0.098 -2.616 0.128 1.00 0.00 H new ATOM 0 HA MET A 5 -0.259 -5.391 0.828 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.385 -4.738 1.823 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.149 -3.567 2.239 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.022 -1.934 0.760 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.967 -3.111 -0.131 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.534 -0.417 2.993 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.782 -0.697 2.862 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.709 -0.177 1.434 1.00 0.00 H new