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 0.525 0.852 -2.485 1.00 0.00 N ATOM 32 CA GLY A 3 0.064 -0.307 -3.226 1.00 0.00 C ATOM 33 C GLY A 3 0.889 -1.545 -2.939 1.00 0.00 C ATOM 34 O GLY A 3 1.116 -2.368 -3.825 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.979 -0.503 -2.976 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.100 -0.090 -4.294 1.00 0.00 H new ATOM 38 N PHE A 4 1.336 -1.678 -1.696 1.00 0.00 N ATOM 39 CA PHE A 4 2.138 -2.826 -1.291 1.00 0.00 C ATOM 40 C PHE A 4 1.246 -3.956 -0.793 1.00 0.00 C ATOM 41 O PHE A 4 1.502 -5.130 -1.059 1.00 0.00 O ATOM 42 CB PHE A 4 3.130 -2.429 -0.196 1.00 0.00 C ATOM 43 CG PHE A 4 2.534 -1.555 0.871 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.867 -2.113 1.949 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.643 -0.176 0.794 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.317 -1.310 2.931 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.097 0.631 1.773 1.00 0.00 C ATOM 48 CZ PHE A 4 1.433 0.063 2.843 1.00 0.00 C ATOM 0 H PHE A 4 1.157 -1.005 -0.951 1.00 0.00 H new ATOM 0 HA PHE A 4 2.693 -3.174 -2.162 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.527 -3.332 0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.972 -1.908 -0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.776 -3.187 2.023 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.161 0.273 -0.041 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.797 -1.756 3.766 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.189 1.705 1.702 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.005 0.692 3.610 1.00 0.00 H new ATOM 58 N MET A 5 0.197 -3.589 -0.066 1.00 0.00 N ATOM 59 CA MET A 5 -0.739 -4.568 0.475 1.00 0.00 C ATOM 60 C MET A 5 -1.557 -5.212 -0.639 1.00 0.00 C ATOM 61 O MET A 5 -2.249 -4.471 -1.368 1.00 0.00 O ATOM 62 CB MET A 5 -1.671 -3.905 1.490 1.00 0.00 C ATOM 63 CG MET A 5 -2.570 -2.838 0.885 1.00 0.00 C ATOM 64 SD MET A 5 -3.295 -1.753 2.129 1.00 0.00 S ATOM 65 CE MET A 5 -3.125 -0.160 1.329 1.00 0.00 C ATOM 66 OXT MET A 5 -1.498 -6.453 -0.774 1.00 0.00 O ATOM 0 H MET A 5 -0.027 -2.620 0.163 1.00 0.00 H new ATOM 0 HA MET A 5 -0.163 -5.347 0.975 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.292 -4.671 1.955 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.072 -3.457 2.282 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.993 -2.240 0.179 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.368 -3.319 0.319 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.530 0.618 1.977 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.071 0.040 1.137 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.671 -0.167 0.385 1.00 0.00 H new