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= 0 (180deg=-0.0171) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 0.765 0.802 -2.591 1.00 0.00 N ATOM 32 CA GLY A 3 0.370 -0.341 -3.395 1.00 0.00 C ATOM 33 C GLY A 3 1.104 -1.608 -3.007 1.00 0.00 C ATOM 34 O GLY A 3 1.303 -2.497 -3.834 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.703 -0.501 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.559 -0.124 -4.446 1.00 0.00 H new ATOM 38 N PHE A 4 1.502 -1.692 -1.743 1.00 0.00 N ATOM 39 CA PHE A 4 2.213 -2.863 -1.243 1.00 0.00 C ATOM 40 C PHE A 4 1.229 -3.918 -0.756 1.00 0.00 C ATOM 41 O PHE A 4 1.440 -5.117 -0.943 1.00 0.00 O ATOM 42 CB PHE A 4 3.159 -2.475 -0.106 1.00 0.00 C ATOM 43 CG PHE A 4 2.565 -1.501 0.871 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.679 -1.931 1.847 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.895 -0.158 0.816 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.132 -1.037 2.747 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.351 0.742 1.714 1.00 0.00 C ATOM 48 CZ PHE A 4 1.469 0.300 2.681 1.00 0.00 C ATOM 0 H PHE A 4 1.345 -0.964 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 4 2.799 -3.277 -2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.457 -3.376 0.430 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.065 -2.042 -0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.414 -2.976 1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.586 0.191 0.063 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.441 -1.384 3.501 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.615 1.788 1.659 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.043 1.000 3.385 1.00 0.00 H new ATOM 58 N MET A 5 0.153 -3.459 -0.132 1.00 0.00 N ATOM 59 CA MET A 5 -0.873 -4.356 0.387 1.00 0.00 C ATOM 60 C MET A 5 -2.137 -4.289 -0.464 1.00 0.00 C ATOM 61 O MET A 5 -3.156 -4.887 -0.058 1.00 0.00 O ATOM 62 CB MET A 5 -1.202 -4.007 1.841 1.00 0.00 C ATOM 63 CG MET A 5 -1.744 -2.597 2.024 1.00 0.00 C ATOM 64 SD MET A 5 -3.524 -2.495 1.749 1.00 0.00 S ATOM 65 CE MET A 5 -3.595 -1.241 0.472 1.00 0.00 C ATOM 66 OXT MET A 5 -2.097 -3.640 -1.530 1.00 0.00 O ATOM 0 H MET A 5 -0.033 -2.469 0.028 1.00 0.00 H new ATOM 0 HA MET A 5 -0.483 -5.373 0.346 1.00 0.00 H new ATOM 0 HB2 MET A 5 -1.934 -4.720 2.220 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.302 -4.122 2.446 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.516 -2.252 3.033 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.235 -1.924 1.334 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.614 -1.165 0.093 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.290 -0.281 0.888 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.924 -1.513 -0.343 1.00 0.00 H new