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 0.873 0.569 -3.186 1.00 0.00 N ATOM 32 CA GLY A 3 1.364 -0.745 -3.556 1.00 0.00 C ATOM 33 C GLY A 3 2.007 -1.476 -2.394 1.00 0.00 C ATOM 34 O GLY A 3 2.852 -2.350 -2.591 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.538 -1.342 -3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.090 -0.644 -4.363 1.00 0.00 H new ATOM 38 N PHE A 4 1.600 -1.122 -1.180 1.00 0.00 N ATOM 39 CA PHE A 4 2.135 -1.753 0.020 1.00 0.00 C ATOM 40 C PHE A 4 1.547 -3.148 0.193 1.00 0.00 C ATOM 41 O PHE A 4 2.254 -4.100 0.522 1.00 0.00 O ATOM 42 CB PHE A 4 1.821 -0.900 1.251 1.00 0.00 C ATOM 43 CG PHE A 4 0.357 -0.830 1.582 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.476 0.055 0.916 1.00 0.00 C ATOM 45 CD2 PHE A 4 -0.186 -1.649 2.558 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.823 0.120 1.217 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.533 -1.588 2.865 1.00 0.00 C ATOM 48 CZ PHE A 4 -2.352 -0.702 2.192 1.00 0.00 C ATOM 0 H PHE A 4 0.901 -0.401 -1.001 1.00 0.00 H new ATOM 0 HA PHE A 4 3.216 -1.837 -0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.359 -1.304 2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.196 0.110 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.068 0.701 0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.450 -2.344 3.086 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.462 0.813 0.690 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.944 -2.231 3.629 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.405 -0.652 2.428 1.00 0.00 H new ATOM 58 N MET A 5 0.244 -3.252 -0.033 1.00 0.00 N ATOM 59 CA MET A 5 -0.460 -4.522 0.092 1.00 0.00 C ATOM 60 C MET A 5 -0.422 -5.297 -1.220 1.00 0.00 C ATOM 61 O MET A 5 -0.454 -6.546 -1.171 1.00 0.00 O ATOM 62 CB MET A 5 -1.911 -4.283 0.516 1.00 0.00 C ATOM 63 CG MET A 5 -2.607 -3.195 -0.285 1.00 0.00 C ATOM 64 SD MET A 5 -4.347 -3.559 -0.586 1.00 0.00 S ATOM 65 CE MET A 5 -4.858 -2.078 -1.455 1.00 0.00 C ATOM 66 OXT MET A 5 -0.361 -4.650 -2.288 1.00 0.00 O ATOM 0 H MET A 5 -0.349 -2.468 -0.305 1.00 0.00 H new ATOM 0 HA MET A 5 0.043 -5.115 0.856 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.469 -5.213 0.411 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.933 -4.015 1.572 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.525 -2.248 0.248 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.096 -3.069 -1.239 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.915 -2.152 -1.710 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.699 -1.209 -0.817 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.271 -1.971 -2.367 1.00 0.00 H new