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 161:sc= 0 (180deg=-0.492) USER MOD Single : A 3 MTY OXT : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.621 -3.418 0.628 1.00 0.00 N HETATM 2 CN FME A 1 -2.628 -4.714 0.339 1.00 0.00 C HETATM 3 O1 FME A 1 -1.970 -5.198 -0.584 1.00 0.00 O HETATM 4 CA FME A 1 -1.753 -2.494 -0.085 1.00 0.00 C HETATM 5 CB FME A 1 -2.408 -1.970 -1.362 1.00 0.00 C HETATM 6 CG FME A 1 -2.264 -2.897 -2.540 1.00 0.00 C HETATM 7 SD FME A 1 -3.451 -2.553 -3.854 1.00 0.00 S HETATM 8 CE FME A 1 -2.684 -1.152 -4.660 1.00 0.00 C HETATM 9 C FME A 1 -1.354 -1.308 0.752 1.00 0.00 C HETATM 10 O FME A 1 -2.052 -0.906 1.684 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.253 -2.814 -2.940 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.390 -3.926 -2.204 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.098 -1.037 -5.662 1.00 0.00 H new HETATM 0 HE2 FME A 1 -2.878 -0.249 -4.082 1.00 0.00 H new HETATM 0 HE1 FME A 1 -1.608 -1.315 -4.728 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.243 -5.379 0.945 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.468 -1.799 -1.173 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.970 -1.005 -1.615 1.00 0.00 H new HETATM 0 HA FME A 1 -0.863 -3.074 -0.331 1.00 0.00 H new HETATM 0 H FME A 1 -3.235 -3.065 1.362 1.00 0.00 H new ATOM 20 N LEU A 2 -0.237 -0.731 0.356 1.00 0.00 N ATOM 21 CA LEU A 2 0.290 0.451 0.994 1.00 0.00 C ATOM 22 C LEU A 2 -0.271 1.660 0.270 1.00 0.00 C ATOM 23 O LEU A 2 -0.692 2.640 0.888 1.00 0.00 O ATOM 24 CB LEU A 2 1.821 0.471 0.929 1.00 0.00 C ATOM 25 CG LEU A 2 2.531 -0.716 1.583 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.037 -0.509 1.552 1.00 0.00 C ATOM 27 CD2 LEU A 2 2.051 -0.909 3.011 1.00 0.00 C ATOM 0 H LEU A 2 0.330 -1.073 -0.420 1.00 0.00 H new ATOM 0 HA LEU A 2 0.002 0.461 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.121 0.517 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.174 1.387 1.403 1.00 0.00 H new ATOM 0 HG LEU A 2 2.290 -1.616 1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.531 -1.360 2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.371 -0.419 0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.290 0.401 2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.569 -1.758 3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.262 -0.010 3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.977 -1.097 3.012 1.00 0.00 H new HETATM 39 N MTY A 3 -0.270 1.573 -1.062 1.00 0.00 N HETATM 40 CA MTY A 3 -0.771 2.660 -1.897 1.00 0.00 C HETATM 41 CB MTY A 3 0.225 3.822 -1.916 1.00 0.00 C HETATM 42 CG MTY A 3 1.628 3.407 -2.240 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.496 3.015 -1.237 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.790 2.633 -1.534 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.076 3.409 -3.550 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.368 3.027 -3.856 1.00 0.00 C HETATM 47 CZ MTY A 3 4.227 2.638 -2.846 1.00 0.00 C HETATM 48 C MTY A 3 -1.030 2.174 -3.319 1.00 0.00 C HETATM 49 O MTY A 3 -0.695 1.009 -3.612 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.572 2.961 -4.124 1.00 0.00 O HETATM 0 HZ MTY A 3 5.247 2.336 -3.083 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.467 2.619 -5.036 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.466 2.328 -0.735 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.401 3.716 -4.349 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.156 3.007 -0.202 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.105 4.560 -2.648 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.216 4.313 -0.943 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.712 3.008 -1.471 1.00 0.00 H new TER 59 MTY A 3