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 177:sc= 0 (180deg=-0.00733) USER MOD Single : A 3 MTY OXT : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.631 -3.418 0.618 1.00 0.00 N HETATM 2 CN FME A 1 -2.607 -4.725 0.352 1.00 0.00 C HETATM 3 O1 FME A 1 -1.926 -5.218 -0.548 1.00 0.00 O HETATM 4 CA FME A 1 -1.757 -2.484 -0.087 1.00 0.00 C HETATM 5 CB FME A 1 -2.422 -1.922 -1.337 1.00 0.00 C HETATM 6 CG FME A 1 -2.334 -2.827 -2.542 1.00 0.00 C HETATM 7 SD FME A 1 -3.646 -2.511 -3.738 1.00 0.00 S HETATM 8 CE FME A 1 -3.278 -0.836 -4.255 1.00 0.00 C HETATM 9 C FME A 1 -1.332 -1.318 0.766 1.00 0.00 C HETATM 10 O FME A 1 -1.994 -0.934 1.729 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.366 -2.691 -3.025 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.385 -3.866 -2.217 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.979 -0.533 -5.033 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.369 -0.164 -3.402 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.261 -0.791 -4.645 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.220 -5.389 0.961 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.472 -1.725 -1.120 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.962 -0.964 -1.581 1.00 0.00 H new HETATM 0 HA FME A 1 -0.879 -3.072 -0.354 1.00 0.00 H new HETATM 0 H FME A 1 -3.272 -3.064 1.328 1.00 0.00 H new ATOM 20 N LEU A 2 -0.235 -0.725 0.351 1.00 0.00 N ATOM 21 CA LEU A 2 0.287 0.446 0.998 1.00 0.00 C ATOM 22 C LEU A 2 -0.280 1.660 0.276 1.00 0.00 C ATOM 23 O LEU A 2 -0.719 2.630 0.898 1.00 0.00 O ATOM 24 CB LEU A 2 1.813 0.452 0.969 1.00 0.00 C ATOM 25 CG LEU A 2 2.478 -0.738 1.662 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.984 -0.604 1.628 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.972 -0.889 3.089 1.00 0.00 C ATOM 0 H LEU A 2 0.317 -1.045 -0.445 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.006 0.461 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.141 0.478 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.167 1.370 1.438 1.00 0.00 H new ATOM 0 HG LEU A 2 2.209 -1.643 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.437 -1.461 2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.323 -0.566 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.279 0.312 2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.460 -1.742 3.560 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.199 0.016 3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.894 -1.049 3.078 1.00 0.00 H new HETATM 39 N MTY A 3 -0.261 1.582 -1.058 1.00 0.00 N HETATM 40 CA MTY A 3 -0.769 2.662 -1.903 1.00 0.00 C HETATM 41 CB MTY A 3 0.229 3.823 -1.947 1.00 0.00 C HETATM 42 CG MTY A 3 1.618 3.391 -2.298 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.502 3.007 -1.311 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.781 2.604 -1.629 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.033 3.366 -3.619 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.312 2.965 -3.947 1.00 0.00 C HETATM 47 CZ MTY A 3 4.186 2.583 -2.951 1.00 0.00 C HETATM 48 C MTY A 3 -1.038 2.162 -3.324 1.00 0.00 C HETATM 49 O MTY A 3 -0.577 1.046 -3.654 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.716 2.882 -4.086 1.00 0.00 O HETATM 0 HZ MTY A 3 5.197 2.264 -3.206 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.620 2.564 -5.008 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.471 2.303 -0.841 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.343 3.666 -4.407 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.185 3.022 -0.268 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.111 4.559 -2.676 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.244 4.319 -0.976 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.706 3.012 -1.471 1.00 0.00 H new TER 59 MTY A 3