USER MOD reduce.3.24.130724 H: found=0, std=0, add=29, rem=0, adj=2 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 179:sc= 0 (180deg=-0.00205) USER MOD Single : A 3 MTY OXT : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.626 -3.429 0.599 1.00 0.00 N HETATM 2 CN FME A 1 -2.634 -4.719 0.285 1.00 0.00 C HETATM 3 O1 FME A 1 -1.868 -5.206 -0.545 1.00 0.00 O HETATM 4 CA FME A 1 -1.754 -2.491 -0.093 1.00 0.00 C HETATM 5 CB FME A 1 -2.414 -1.936 -1.352 1.00 0.00 C HETATM 6 CG FME A 1 -2.311 -2.832 -2.563 1.00 0.00 C HETATM 7 SD FME A 1 -3.527 -2.417 -3.829 1.00 0.00 S HETATM 8 CE FME A 1 -2.838 -0.894 -4.475 1.00 0.00 C HETATM 9 C FME A 1 -1.350 -1.317 0.768 1.00 0.00 C HETATM 10 O FME A 1 -2.038 -0.932 1.714 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.309 -2.754 -2.985 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.448 -3.869 -2.257 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.470 -0.522 -5.281 1.00 0.00 H new HETATM 0 HE2 FME A 1 -2.789 -0.150 -3.679 1.00 0.00 H new HETATM 0 HE1 FME A 1 -1.835 -1.082 -4.858 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.349 -5.374 0.783 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.467 -1.750 -1.142 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.962 -0.973 -1.589 1.00 0.00 H new HETATM 0 HA FME A 1 -0.865 -3.068 -0.349 1.00 0.00 H new HETATM 0 H FME A 1 -3.242 -3.089 1.338 1.00 0.00 H new ATOM 20 N LEU A 2 -0.241 -0.723 0.367 1.00 0.00 N ATOM 21 CA LEU A 2 0.280 0.461 1.013 1.00 0.00 C ATOM 22 C LEU A 2 -0.265 1.666 0.273 1.00 0.00 C ATOM 23 O LEU A 2 -0.700 2.641 0.884 1.00 0.00 O ATOM 24 CB LEU A 2 1.811 0.475 0.993 1.00 0.00 C ATOM 25 CG LEU A 2 2.478 -0.727 1.654 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.990 -0.567 1.615 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.976 -0.896 3.087 1.00 0.00 C ATOM 0 H LEU A 2 0.323 -1.051 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.029 0.477 2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.145 0.532 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.157 1.382 1.490 1.00 0.00 H new ATOM 0 HG LEU A 2 2.215 -1.629 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.459 -1.429 2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.322 -0.497 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.274 0.340 2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.462 -1.758 3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.210 -0.000 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.897 -1.050 3.079 1.00 0.00 H new HETATM 39 N MTY A 3 -0.240 1.579 -1.064 1.00 0.00 N HETATM 40 CA MTY A 3 -0.731 2.666 -1.915 1.00 0.00 C HETATM 41 CB MTY A 3 0.321 3.775 -2.024 1.00 0.00 C HETATM 42 CG MTY A 3 1.665 3.279 -2.478 1.00 0.00 C HETATM 43 CD1 MTY A 3 1.858 2.871 -3.789 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.092 2.413 -4.212 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.733 3.219 -1.597 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.969 2.761 -2.015 1.00 0.00 C HETATM 47 CZ MTY A 3 4.149 2.359 -3.324 1.00 0.00 C HETATM 48 C MTY A 3 -1.090 2.154 -3.310 1.00 0.00 C HETATM 49 O MTY A 3 -0.550 1.103 -3.713 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.911 2.810 -3.987 1.00 0.00 O HETATM 0 HZ MTY A 3 5.123 2.000 -3.656 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.870 2.519 -4.922 1.00 0.00 H new HETATM 0 HE1 MTY A 3 3.231 2.095 -5.245 1.00 0.00 H new HETATM 0 HD2 MTY A 3 2.597 3.536 -0.563 1.00 0.00 H new HETATM 0 HD1 MTY A 3 1.028 2.912 -4.494 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.033 4.534 -2.722 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.429 4.260 -1.054 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.632 3.070 -1.454 1.00 0.00 H new TER 59 MTY A 3