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 -126:sc= -0.019 (180deg=-0.029) USER MOD Single : A 3 MTY OXT : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.632 -3.413 0.619 1.00 0.00 N HETATM 2 CN FME A 1 -2.650 -4.713 0.335 1.00 0.00 C HETATM 3 O1 FME A 1 -1.993 -5.210 -0.580 1.00 0.00 O HETATM 4 CA FME A 1 -1.752 -2.493 -0.088 1.00 0.00 C HETATM 5 CB FME A 1 -2.403 -1.949 -1.357 1.00 0.00 C HETATM 6 CG FME A 1 -2.291 -2.867 -2.548 1.00 0.00 C HETATM 7 SD FME A 1 -3.471 -2.460 -3.850 1.00 0.00 S HETATM 8 CE FME A 1 -2.557 -1.222 -4.765 1.00 0.00 C HETATM 9 C FME A 1 -1.342 -1.310 0.760 1.00 0.00 C HETATM 10 O FME A 1 -2.026 -0.911 1.700 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.279 -2.813 -2.950 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.452 -3.896 -2.226 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.159 -0.318 -4.854 1.00 0.00 H new HETATM 0 HE2 FME A 1 -1.631 -0.991 -4.239 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.324 -1.603 -5.759 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.276 -5.368 0.941 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.457 -1.757 -1.158 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.945 -0.991 -1.605 1.00 0.00 H new HETATM 0 HA FME A 1 -0.869 -3.082 -0.338 1.00 0.00 H new HETATM 0 H FME A 1 -3.248 -3.053 1.348 1.00 0.00 H new ATOM 20 N LEU A 2 -0.234 -0.727 0.356 1.00 0.00 N ATOM 21 CA LEU A 2 0.291 0.454 0.998 1.00 0.00 C ATOM 22 C LEU A 2 -0.275 1.658 0.272 1.00 0.00 C ATOM 23 O LEU A 2 -0.702 2.634 0.892 1.00 0.00 O ATOM 24 CB LEU A 2 1.820 0.463 0.954 1.00 0.00 C ATOM 25 CG LEU A 2 2.495 -0.740 1.621 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.007 -0.591 1.588 1.00 0.00 C ATOM 27 CD2 LEU A 2 2.012 -0.904 3.055 1.00 0.00 C ATOM 0 H LEU A 2 0.327 -1.060 -0.428 1.00 0.00 H new ATOM 0 HA LEU A 2 0.002 0.474 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.138 0.507 -0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.177 1.374 1.435 1.00 0.00 H new ATOM 0 HG LEU A 2 2.222 -1.634 1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.468 -1.455 2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.344 -0.526 0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.295 0.315 2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.504 -1.764 3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.252 -0.006 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.933 -1.059 3.060 1.00 0.00 H new HETATM 39 N MTY A 3 -0.266 1.575 -1.060 1.00 0.00 N HETATM 40 CA MTY A 3 -0.778 2.655 -1.898 1.00 0.00 C HETATM 41 CB MTY A 3 0.208 3.828 -1.915 1.00 0.00 C HETATM 42 CG MTY A 3 1.613 3.426 -2.260 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.464 2.929 -1.285 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.754 2.552 -1.598 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.082 3.540 -3.559 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.374 3.165 -3.878 1.00 0.00 C HETATM 47 CZ MTY A 3 4.211 2.669 -2.896 1.00 0.00 C HETATM 48 C MTY A 3 -1.030 2.167 -3.321 1.00 0.00 C HETATM 49 O MTY A 3 -0.391 1.174 -3.730 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.869 2.780 -4.013 1.00 0.00 O HETATM 0 HZ MTY A 3 5.229 2.371 -3.146 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.766 2.526 -4.954 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.412 2.162 -0.821 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.426 3.929 -4.337 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.110 2.835 -0.258 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.136 4.571 -2.635 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.206 4.308 -0.936 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.725 2.991 -1.475 1.00 0.00 H new TER 59 MTY A 3