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 29 N GLY A 3 -3.032 -0.955 -2.130 1.00 1.00 N ATOM 30 CA GLY A 3 -3.009 0.535 -2.138 1.00 1.00 C ATOM 31 C GLY A 3 -1.715 1.030 -1.491 1.00 1.00 C ATOM 32 O GLY A 3 -1.259 2.125 -1.752 1.00 1.00 O ATOM 0 HA2 GLY A 3 -3.081 0.905 -3.161 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.871 0.925 -1.597 1.00 1.00 H new ATOM 36 N PHE A 4 -1.119 0.232 -0.647 1.00 1.00 N ATOM 37 CA PHE A 4 0.143 0.656 0.016 1.00 1.00 C ATOM 38 C PHE A 4 1.288 -0.281 -0.378 1.00 1.00 C ATOM 39 O PHE A 4 2.442 0.100 -0.377 1.00 1.00 O ATOM 40 CB PHE A 4 -0.143 0.552 1.514 1.00 1.00 C ATOM 41 CG PHE A 4 -0.740 -0.801 1.819 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.097 -1.901 2.041 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.130 -0.956 1.877 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.455 -3.155 2.321 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.683 -2.212 2.158 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.845 -3.312 2.380 1.00 1.00 C ATOM 0 H PHE A 4 -1.454 -0.696 -0.389 1.00 1.00 H new ATOM 0 HA PHE A 4 0.443 1.663 -0.273 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.777 0.692 2.081 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.829 1.342 1.820 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.169 -1.781 1.996 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.776 -0.108 1.705 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.191 -4.003 2.492 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.755 -2.332 2.203 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.271 -4.281 2.597 1.00 1.00 H new ATOM 56 N MET A 5 0.977 -1.502 -0.716 1.00 1.00 N ATOM 57 CA MET A 5 2.048 -2.462 -1.110 1.00 1.00 C ATOM 58 C MET A 5 2.938 -1.848 -2.193 1.00 1.00 C ATOM 59 O MET A 5 4.113 -2.178 -2.223 1.00 1.00 O ATOM 60 CB MET A 5 1.305 -3.682 -1.655 1.00 1.00 C ATOM 61 CG MET A 5 0.805 -4.538 -0.490 1.00 1.00 C ATOM 62 SD MET A 5 0.695 -6.266 -1.015 1.00 1.00 S ATOM 63 CE MET A 5 -0.797 -6.690 -0.084 1.00 1.00 C ATOM 64 OXT MET A 5 2.431 -1.058 -2.972 1.00 1.00 O ATOM 0 H MET A 5 0.029 -1.877 -0.737 1.00 1.00 H new ATOM 0 HA MET A 5 2.698 -2.720 -0.274 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.465 -3.364 -2.273 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.966 -4.268 -2.293 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.483 -4.447 0.359 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.171 -4.185 -0.158 1.00 1.00 H new ATOM 0 HE1 MET A 5 -1.054 -7.734 -0.264 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.617 -6.539 0.980 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.621 -6.053 -0.407 1.00 1.00 H new