USER MOD reduce.3.24.130724 H: found=0, std=0, add=29, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 28 hydrogens (17 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 NoAdj-H: A 3 MTY H2 : A 3 MTY N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 3 MTY H : A 3 MTY N : A 2 LEU C :(H bumps) USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 MTY OXT : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.634 -3.413 0.609 1.00 0.00 N HETATM 2 CN FME A 1 -2.663 -4.710 0.315 1.00 0.00 C HETATM 3 O1 FME A 1 -1.963 -5.215 -0.561 1.00 0.00 O HETATM 4 CA FME A 1 -1.750 -2.491 -0.092 1.00 0.00 C HETATM 5 CB FME A 1 -2.395 -1.941 -1.362 1.00 0.00 C HETATM 6 CG FME A 1 -2.287 -2.860 -2.554 1.00 0.00 C HETATM 7 SD FME A 1 -3.565 -2.555 -3.792 1.00 0.00 S HETATM 8 CE FME A 1 -3.033 -0.973 -4.445 1.00 0.00 C HETATM 9 C FME A 1 -1.343 -1.311 0.757 1.00 0.00 C HETATM 10 O FME A 1 -2.032 -0.916 1.696 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.306 -2.738 -3.013 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.354 -3.894 -2.217 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.724 -0.650 -5.223 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.018 -0.235 -3.643 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.033 -1.071 -4.866 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.339 -5.355 0.877 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.448 -1.741 -1.165 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.930 -0.987 -1.609 1.00 0.00 H new HETATM 0 HA FME A 1 -0.868 -3.082 -0.338 1.00 0.00 H new HETATM 0 H FME A 1 -3.245 -3.055 1.343 1.00 0.00 H new ATOM 20 N LEU A 2 -0.233 -0.724 0.362 1.00 0.00 N ATOM 21 CA LEU A 2 0.289 0.456 1.004 1.00 0.00 C ATOM 22 C LEU A 2 -0.275 1.664 0.274 1.00 0.00 C ATOM 23 O LEU A 2 -0.697 2.648 0.885 1.00 0.00 O ATOM 24 CB LEU A 2 1.819 0.463 0.971 1.00 0.00 C ATOM 25 CG LEU A 2 2.489 -0.741 1.643 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.002 -0.594 1.613 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.996 -0.899 3.075 1.00 0.00 C ATOM 0 H LEU A 2 0.333 -1.057 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.006 0.478 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.144 0.507 -0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.173 1.373 1.455 1.00 0.00 H new ATOM 0 HG LEU A 2 2.219 -1.639 1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.461 -1.458 2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.341 -0.532 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.290 0.313 2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.483 -1.759 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.235 0.000 3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.917 -1.051 3.074 1.00 0.00 H new HETATM 39 N MTY A 3 -0.260 1.575 -1.058 1.00 0.00 N HETATM 40 CA MTY A 3 -0.756 2.655 -1.904 1.00 0.00 C HETATM 41 CB MTY A 3 0.259 3.800 -1.954 1.00 0.00 C HETATM 42 CG MTY A 3 1.647 3.355 -2.311 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.521 2.925 -1.326 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.799 2.511 -1.646 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.078 3.362 -3.628 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.356 2.950 -3.955 1.00 0.00 C HETATM 47 CZ MTY A 3 4.217 2.522 -2.963 1.00 0.00 C HETATM 48 C MTY A 3 -1.055 2.155 -3.314 1.00 0.00 C HETATM 49 O MTY A 3 -0.447 1.144 -3.726 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.898 2.776 -3.994 1.00 0.00 O HETATM 0 HZ MTY A 3 5.224 2.194 -3.219 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.822 2.507 -4.933 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.477 2.176 -0.861 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.402 3.696 -4.415 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.196 2.913 -0.286 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.075 4.540 -2.682 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.283 4.296 -0.984 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.685 3.024 -1.470 1.00 0.00 H new TER 59 MTY A 3