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 167:sc= -0.0582 (180deg=-0.371) USER MOD Single : A 3 MTY OXT : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.630 -3.426 0.627 1.00 0.00 N HETATM 2 CN FME A 1 -2.656 -4.722 0.332 1.00 0.00 C HETATM 3 O1 FME A 1 -1.988 -5.214 -0.577 1.00 0.00 O HETATM 4 CA FME A 1 -1.756 -2.497 -0.083 1.00 0.00 C HETATM 5 CB FME A 1 -2.414 -1.946 -1.347 1.00 0.00 C HETATM 6 CG FME A 1 -2.316 -2.861 -2.542 1.00 0.00 C HETATM 7 SD FME A 1 -3.612 -2.558 -3.758 1.00 0.00 S HETATM 8 CE FME A 1 -3.468 -0.786 -3.966 1.00 0.00 C HETATM 9 C FME A 1 -1.341 -1.319 0.762 1.00 0.00 C HETATM 10 O FME A 1 -2.019 -0.930 1.711 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.342 -2.732 -3.015 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.373 -3.897 -2.207 1.00 0.00 H new HETATM 0 HE3 FME A 1 -4.034 -0.476 -4.844 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.863 -0.283 -3.083 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.419 -0.519 -4.097 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.297 -5.378 0.921 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.466 -1.749 -1.140 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.953 -0.990 -1.596 1.00 0.00 H new HETATM 0 HA FME A 1 -0.876 -3.087 -0.339 1.00 0.00 H new HETATM 0 H FME A 1 -3.236 -3.072 1.368 1.00 0.00 H new ATOM 20 N LEU A 2 -0.236 -0.728 0.355 1.00 0.00 N ATOM 21 CA LEU A 2 0.286 0.453 0.997 1.00 0.00 C ATOM 22 C LEU A 2 -0.274 1.663 0.267 1.00 0.00 C ATOM 23 O LEU A 2 -0.703 2.638 0.883 1.00 0.00 O ATOM 24 CB LEU A 2 1.817 0.455 0.966 1.00 0.00 C ATOM 25 CG LEU A 2 2.485 -0.743 1.648 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.999 -0.597 1.616 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.993 -0.888 3.080 1.00 0.00 C ATOM 0 H LEU A 2 0.324 -1.057 -0.432 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.013 0.477 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.143 0.489 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.173 1.369 1.442 1.00 0.00 H new ATOM 0 HG LEU A 2 2.213 -1.645 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.458 -1.457 2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.338 -0.544 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.288 0.315 2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.479 -1.745 3.547 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.233 0.016 3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.914 -1.039 3.080 1.00 0.00 H new HETATM 39 N MTY A 3 -0.264 1.578 -1.063 1.00 0.00 N HETATM 40 CA MTY A 3 -0.770 2.662 -1.900 1.00 0.00 C HETATM 41 CB MTY A 3 0.210 3.840 -1.916 1.00 0.00 C HETATM 42 CG MTY A 3 1.633 3.458 -2.225 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.678 3.963 -1.469 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.987 3.627 -1.756 1.00 0.00 C HETATM 45 CD2 MTY A 3 1.925 2.601 -3.277 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.231 2.260 -3.566 1.00 0.00 C HETATM 47 CZ MTY A 3 4.264 2.772 -2.807 1.00 0.00 C HETATM 48 C MTY A 3 -1.031 2.180 -3.324 1.00 0.00 C HETATM 49 O MTY A 3 -0.551 1.081 -3.673 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.715 2.904 -4.077 1.00 0.00 O HETATM 0 HZ MTY A 3 5.295 2.503 -3.035 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.607 2.606 -5.004 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.800 4.035 -1.155 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.115 2.193 -3.881 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.465 4.634 -0.637 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.127 4.568 -2.654 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.182 4.334 -0.945 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.714 2.998 -1.471 1.00 0.00 H new TER 59 MTY A 3