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 166:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.629 -3.443 0.644 1.00 0.00 N HETATM 2 CN FME A 1 -2.610 -4.746 0.382 1.00 0.00 C HETATM 3 O1 FME A 1 -1.835 -5.259 -0.423 1.00 0.00 O HETATM 4 CA FME A 1 -1.761 -2.510 -0.071 1.00 0.00 C HETATM 5 CB FME A 1 -2.445 -1.956 -1.317 1.00 0.00 C HETATM 6 CG FME A 1 -2.375 -2.871 -2.522 1.00 0.00 C HETATM 7 SD FME A 1 -3.696 -2.569 -3.708 1.00 0.00 S HETATM 8 CE FME A 1 -3.197 -0.974 -4.342 1.00 0.00 C HETATM 9 C FME A 1 -1.339 -1.325 0.764 1.00 0.00 C HETATM 10 O FME A 1 -1.996 -0.942 1.734 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.413 -2.740 -3.016 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.423 -3.908 -2.188 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.913 -0.641 -5.093 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.164 -0.252 -3.526 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.209 -1.055 -4.794 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.315 -5.391 0.906 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.492 -1.758 -1.086 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.989 -1.000 -1.574 1.00 0.00 H new HETATM 0 HA FME A 1 -0.881 -3.098 -0.331 1.00 0.00 H new HETATM 0 H FME A 1 -3.263 -3.087 1.359 1.00 0.00 H new ATOM 20 N LEU A 2 -0.249 -0.726 0.346 1.00 0.00 N ATOM 21 CA LEU A 2 0.290 0.456 0.973 1.00 0.00 C ATOM 22 C LEU A 2 -0.291 1.660 0.263 1.00 0.00 C ATOM 23 O LEU A 2 -0.698 2.642 0.878 1.00 0.00 O ATOM 24 CB LEU A 2 1.819 0.471 0.928 1.00 0.00 C ATOM 25 CG LEU A 2 2.510 -0.699 1.645 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.024 -0.495 1.656 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.975 -0.837 3.070 1.00 0.00 C ATOM 0 H LEU A 2 0.296 -1.052 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 2 0.016 0.472 2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.135 0.474 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.170 1.404 1.370 1.00 0.00 H new ATOM 0 HG LEU A 2 2.291 -1.620 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.500 -1.332 2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.391 -0.440 0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.262 0.432 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.473 -1.670 3.567 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.168 0.083 3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.901 -1.023 3.039 1.00 0.00 H new HETATM 39 N MTY A 3 -0.258 1.585 -1.067 1.00 0.00 N HETATM 40 CA MTY A 3 -0.768 2.668 -1.893 1.00 0.00 C HETATM 41 CB MTY A 3 0.242 3.826 -1.888 1.00 0.00 C HETATM 42 CG MTY A 3 1.636 3.407 -2.253 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.620 3.255 -1.285 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.892 2.849 -1.618 1.00 0.00 C HETATM 45 CD2 MTY A 3 1.973 3.153 -3.578 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.245 2.757 -3.921 1.00 0.00 C HETATM 47 CZ MTY A 3 4.211 2.598 -2.945 1.00 0.00 C HETATM 48 C MTY A 3 -1.010 2.202 -3.321 1.00 0.00 C HETATM 49 O MTY A 3 -0.566 1.088 -3.669 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.657 2.955 -4.076 1.00 0.00 O HETATM 0 HZ MTY A 3 5.217 2.277 -3.216 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.549 2.659 -5.004 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.647 2.725 -0.842 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.218 3.269 -4.356 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.380 3.461 -0.242 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.093 4.593 -2.587 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.256 4.281 -0.898 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.720 3.002 -1.481 1.00 0.00 H new TER 59 MTY A 3