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 0.686 0.128 -3.368 1.00 0.00 N ATOM 32 CA GLY A 3 1.290 -1.128 -3.777 1.00 0.00 C ATOM 33 C GLY A 3 1.919 -1.883 -2.621 1.00 0.00 C ATOM 34 O GLY A 3 2.516 -2.941 -2.817 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.531 -1.755 -4.244 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.050 -0.931 -4.533 1.00 0.00 H new ATOM 38 N PHE A 4 1.776 -1.346 -1.415 1.00 0.00 N ATOM 39 CA PHE A 4 2.326 -1.983 -0.225 1.00 0.00 C ATOM 40 C PHE A 4 1.558 -3.256 0.090 1.00 0.00 C ATOM 41 O PHE A 4 2.134 -4.273 0.475 1.00 0.00 O ATOM 42 CB PHE A 4 2.248 -1.027 0.964 1.00 0.00 C ATOM 43 CG PHE A 4 0.842 -0.688 1.373 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.138 0.312 0.721 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.222 -1.374 2.406 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.156 0.622 1.090 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.072 -1.067 2.781 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.762 -0.068 2.121 1.00 0.00 C ATOM 0 H PHE A 4 1.284 -0.471 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 4 3.370 -2.235 -0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.767 -1.473 1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.777 -0.107 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.607 0.856 -0.086 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.756 -2.157 2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.693 1.403 0.573 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.543 -1.607 3.589 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.774 0.173 2.411 1.00 0.00 H new ATOM 58 N MET A 5 0.246 -3.180 -0.081 1.00 0.00 N ATOM 59 CA MET A 5 -0.634 -4.313 0.180 1.00 0.00 C ATOM 60 C MET A 5 -0.754 -5.204 -1.053 1.00 0.00 C ATOM 61 O MET A 5 -0.699 -6.442 -0.895 1.00 0.00 O ATOM 62 CB MET A 5 -2.022 -3.826 0.608 1.00 0.00 C ATOM 63 CG MET A 5 -2.546 -2.663 -0.222 1.00 0.00 C ATOM 64 SD MET A 5 -4.294 -2.830 -0.633 1.00 0.00 S ATOM 65 CE MET A 5 -4.510 -1.448 -1.751 1.00 0.00 C ATOM 66 OXT MET A 5 -0.901 -4.656 -2.165 1.00 0.00 O ATOM 0 H MET A 5 -0.236 -2.340 -0.401 1.00 0.00 H new ATOM 0 HA MET A 5 -0.198 -4.898 0.990 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.725 -4.656 0.539 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.985 -3.526 1.655 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.394 -1.733 0.326 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.966 -2.589 -1.142 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.544 -1.416 -2.094 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.270 -0.520 -1.232 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.847 -1.566 -2.608 1.00 0.00 H new