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 169:sc= 0 (180deg=-0.163) USER MOD Single : A 3 MTY OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.613 -3.432 0.626 1.00 0.00 N HETATM 2 CN FME A 1 -2.642 -4.717 0.296 1.00 0.00 C HETATM 3 O1 FME A 1 -2.020 -5.175 -0.661 1.00 0.00 O HETATM 4 CA FME A 1 -1.768 -2.486 -0.089 1.00 0.00 C HETATM 5 CB FME A 1 -2.467 -1.913 -1.317 1.00 0.00 C HETATM 6 CG FME A 1 -2.412 -2.803 -2.530 1.00 0.00 C HETATM 7 SD FME A 1 -3.732 -2.460 -3.713 1.00 0.00 S HETATM 8 CE FME A 1 -3.454 -0.723 -4.023 1.00 0.00 C HETATM 9 C FME A 1 -1.342 -1.324 0.771 1.00 0.00 C HETATM 10 O FME A 1 -2.003 -0.961 1.743 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.448 -2.678 -3.023 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.476 -3.844 -2.214 1.00 0.00 H new HETATM 0 HE3 FME A 1 -4.057 -0.404 -4.873 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.736 -0.146 -3.142 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.399 -0.557 -4.243 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.244 -5.396 0.900 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.511 -1.719 -1.070 1.00 0.00 H new HETATM 0 HB2 FME A 1 -2.014 -0.953 -1.564 1.00 0.00 H new HETATM 0 HA FME A 1 -0.892 -3.062 -0.386 1.00 0.00 H new HETATM 0 H FME A 1 -3.194 -3.100 1.396 1.00 0.00 H new ATOM 20 N LEU A 2 -0.249 -0.719 0.348 1.00 0.00 N ATOM 21 CA LEU A 2 0.282 0.449 0.998 1.00 0.00 C ATOM 22 C LEU A 2 -0.268 1.662 0.266 1.00 0.00 C ATOM 23 O LEU A 2 -0.715 2.634 0.879 1.00 0.00 O ATOM 24 CB LEU A 2 1.820 0.432 0.968 1.00 0.00 C ATOM 25 CG LEU A 2 2.473 -0.730 1.722 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.986 -0.579 1.721 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.935 -0.812 3.144 1.00 0.00 C ATOM 0 H LEU A 2 0.292 -1.029 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.014 0.476 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.147 0.400 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.186 1.369 1.388 1.00 0.00 H new ATOM 0 HG LEU A 2 2.224 -1.660 1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.435 -1.413 2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.350 -0.573 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.259 0.357 2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.410 -1.643 3.665 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.153 0.118 3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.857 -0.969 3.117 1.00 0.00 H new HETATM 39 N MTY A 3 -0.252 1.579 -1.066 1.00 0.00 N HETATM 40 CA MTY A 3 -0.759 2.662 -1.899 1.00 0.00 C HETATM 41 CB MTY A 3 0.244 3.811 -1.943 1.00 0.00 C HETATM 42 CG MTY A 3 1.637 3.376 -2.323 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.679 3.507 -1.423 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.958 3.093 -1.753 1.00 0.00 C HETATM 45 CD2 MTY A 3 1.901 2.821 -3.571 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.179 2.410 -3.908 1.00 0.00 C HETATM 47 CZ MTY A 3 4.208 2.545 -2.998 1.00 0.00 C HETATM 48 C MTY A 3 -1.048 2.177 -3.317 1.00 0.00 C HETATM 49 O MTY A 3 -0.427 1.179 -3.738 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.887 2.805 -3.998 1.00 0.00 O HETATM 0 HZ MTY A 3 5.215 2.221 -3.260 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.965 2.392 -4.883 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.768 3.199 -1.032 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.092 2.708 -4.292 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.491 3.942 -0.441 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.102 4.559 -2.656 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.276 4.293 -0.966 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.691 3.014 -1.458 1.00 0.00 H new TER 59 MTY A 3