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 -178:sc= -0.419 (180deg=-0.461) USER MOD Single : A 3 MTY OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.634 -3.404 0.595 1.00 0.00 N HETATM 2 CN FME A 1 -2.668 -4.706 0.311 1.00 0.00 C HETATM 3 O1 FME A 1 -2.008 -5.219 -0.589 1.00 0.00 O HETATM 4 CA FME A 1 -1.743 -2.486 -0.107 1.00 0.00 C HETATM 5 CB FME A 1 -2.378 -1.948 -1.391 1.00 0.00 C HETATM 6 CG FME A 1 -2.239 -2.871 -2.576 1.00 0.00 C HETATM 7 SD FME A 1 -3.501 -2.584 -3.836 1.00 0.00 S HETATM 8 CE FME A 1 -3.260 -0.840 -4.180 1.00 0.00 C HETATM 9 C FME A 1 -1.349 -1.307 0.748 1.00 0.00 C HETATM 10 O FME A 1 -2.055 -0.917 1.679 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.252 -2.740 -3.020 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.300 -3.905 -2.235 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.994 -0.509 -4.915 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.384 -0.267 -3.261 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.256 -0.682 -4.573 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.315 -5.349 0.908 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.437 -1.762 -1.210 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.923 -0.988 -1.635 1.00 0.00 H new HETATM 0 HA FME A 1 -0.856 -3.071 -0.349 1.00 0.00 H new HETATM 0 H FME A 1 -3.248 -3.039 1.323 1.00 0.00 H new ATOM 20 N LEU A 2 -0.232 -0.717 0.367 1.00 0.00 N ATOM 21 CA LEU A 2 0.277 0.465 1.021 1.00 0.00 C ATOM 22 C LEU A 2 -0.270 1.665 0.274 1.00 0.00 C ATOM 23 O LEU A 2 -0.714 2.642 0.875 1.00 0.00 O ATOM 24 CB LEU A 2 1.811 0.472 1.039 1.00 0.00 C ATOM 25 CG LEU A 2 2.454 -0.637 1.883 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.948 -0.397 2.034 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.799 -0.739 3.257 1.00 0.00 C ATOM 0 H LEU A 2 0.346 -1.047 -0.406 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.042 0.490 2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.172 0.384 0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.151 1.437 1.415 1.00 0.00 H new ATOM 0 HG LEU A 2 2.298 -1.581 1.361 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.386 -1.194 2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.416 -0.386 1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.115 0.562 2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.277 -1.534 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.912 0.208 3.785 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.739 -0.964 3.139 1.00 0.00 H new HETATM 39 N MTY A 3 -0.237 1.573 -1.060 1.00 0.00 N HETATM 40 CA MTY A 3 -0.728 2.650 -1.907 1.00 0.00 C HETATM 41 CB MTY A 3 0.322 3.753 -2.036 1.00 0.00 C HETATM 42 CG MTY A 3 1.653 3.267 -2.550 1.00 0.00 C HETATM 43 CD1 MTY A 3 1.777 2.804 -3.850 1.00 0.00 C HETATM 44 CE1 MTY A 3 2.995 2.360 -4.330 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.775 3.276 -1.735 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.998 2.832 -2.210 1.00 0.00 C HETATM 47 CZ MTY A 3 4.107 2.374 -3.509 1.00 0.00 C HETATM 48 C MTY A 3 -1.101 2.129 -3.293 1.00 0.00 C HETATM 49 O MTY A 3 -0.805 0.950 -3.580 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.685 2.904 -4.082 1.00 0.00 O HETATM 0 HZ MTY A 3 5.068 2.024 -3.886 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.859 2.440 -4.928 1.00 0.00 H new HETATM 0 HE1 MTY A 3 3.078 1.999 -5.355 1.00 0.00 H new HETATM 0 HD2 MTY A 3 2.694 3.636 -0.710 1.00 0.00 H new HETATM 0 HD1 MTY A 3 0.904 2.790 -4.502 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.056 4.525 -2.706 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.467 4.219 -1.062 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.621 3.062 -1.437 1.00 0.00 H new TER 59 MTY A 3