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 -2.628 -3.435 0.632 1.00 0.00 N HETATM 2 CN FME A 1 -2.635 -4.732 0.343 1.00 0.00 C HETATM 3 O1 FME A 1 -1.856 -5.242 -0.462 1.00 0.00 O HETATM 4 CA FME A 1 -1.756 -2.503 -0.075 1.00 0.00 C HETATM 5 CB FME A 1 -2.409 -1.950 -1.342 1.00 0.00 C HETATM 6 CG FME A 1 -2.306 -2.857 -2.544 1.00 0.00 C HETATM 7 SD FME A 1 -3.599 -2.552 -3.765 1.00 0.00 S HETATM 8 CE FME A 1 -3.032 -1.007 -4.465 1.00 0.00 C HETATM 9 C FME A 1 -1.345 -1.324 0.769 1.00 0.00 C HETATM 10 O FME A 1 -2.027 -0.931 1.719 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.331 -2.722 -3.013 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.361 -3.895 -2.216 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.727 -0.682 -5.240 1.00 0.00 H new HETATM 0 HE2 FME A 1 -2.981 -0.250 -3.682 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.042 -1.146 -4.900 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.363 -5.373 0.841 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.462 -1.756 -1.138 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.949 -0.992 -1.585 1.00 0.00 H new HETATM 0 HA FME A 1 -0.876 -3.094 -0.328 1.00 0.00 H new HETATM 0 H FME A 1 -3.245 -3.083 1.364 1.00 0.00 H new ATOM 20 N LEU A 2 -0.237 -0.730 0.355 1.00 0.00 N ATOM 21 CA LEU A 2 0.282 0.451 0.997 1.00 0.00 C ATOM 22 C LEU A 2 -0.276 1.660 0.265 1.00 0.00 C ATOM 23 O LEU A 2 -0.720 2.631 0.881 1.00 0.00 O ATOM 24 CB LEU A 2 1.817 0.468 0.972 1.00 0.00 C ATOM 25 CG LEU A 2 2.493 -0.725 1.656 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.005 -0.568 1.640 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.989 -0.890 3.084 1.00 0.00 C ATOM 0 H LEU A 2 0.321 -1.057 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.020 0.465 2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.147 0.506 -0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.162 1.384 1.451 1.00 0.00 H new ATOM 0 HG LEU A 2 2.234 -1.624 1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.465 -1.426 2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.354 -0.509 0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.282 0.344 2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.484 -1.743 3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.210 0.012 3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.912 -1.057 3.073 1.00 0.00 H new HETATM 39 N MTY A 3 -0.259 1.582 -1.070 1.00 0.00 N HETATM 40 CA MTY A 3 -0.766 2.670 -1.904 1.00 0.00 C HETATM 41 CB MTY A 3 0.216 3.849 -1.913 1.00 0.00 C HETATM 42 CG MTY A 3 1.628 3.459 -2.243 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.484 2.983 -1.261 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.782 2.619 -1.572 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.098 3.564 -3.542 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.394 3.204 -3.859 1.00 0.00 C HETATM 47 CZ MTY A 3 4.236 2.729 -2.873 1.00 0.00 C HETATM 48 C MTY A 3 -1.031 2.196 -3.331 1.00 0.00 C HETATM 49 O MTY A 3 -0.334 1.264 -3.786 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.937 2.759 -3.980 1.00 0.00 O HETATM 0 HZ MTY A 3 5.258 2.441 -3.120 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.847 2.535 -4.930 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.446 2.246 -0.792 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.437 3.936 -4.325 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.130 2.895 -0.234 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.125 4.589 -2.637 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.201 4.330 -0.935 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.711 3.003 -1.474 1.00 0.00 H new TER 59 MTY A 3