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 Set 1.1: A 1 FME CE :methyl 175:sc= 0 (180deg=-0.0279) USER MOD Set 1.2: A 3 MTY OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.624 -3.430 0.624 1.00 0.00 N HETATM 2 CN FME A 1 -2.641 -4.722 0.318 1.00 0.00 C HETATM 3 O1 FME A 1 -1.912 -5.208 -0.544 1.00 0.00 O HETATM 4 CA FME A 1 -1.759 -2.496 -0.086 1.00 0.00 C HETATM 5 CB FME A 1 -2.423 -1.938 -1.349 1.00 0.00 C HETATM 6 CG FME A 1 -2.349 -2.852 -2.544 1.00 0.00 C HETATM 7 SD FME A 1 -3.604 -2.471 -3.785 1.00 0.00 S HETATM 8 CE FME A 1 -3.129 -0.809 -4.265 1.00 0.00 C HETATM 9 C FME A 1 -1.350 -1.314 0.767 1.00 0.00 C HETATM 10 O FME A 1 -2.036 -0.923 1.710 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.360 -2.774 -2.996 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.469 -3.884 -2.216 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.759 -0.474 -5.089 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.253 -0.136 -3.417 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.086 -0.806 -4.581 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.329 -5.377 0.852 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.470 -1.727 -1.132 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.953 -0.988 -1.603 1.00 0.00 H new HETATM 0 HA FME A 1 -0.879 -3.083 -0.349 1.00 0.00 H new HETATM 0 H FME A 1 -3.228 -3.085 1.370 1.00 0.00 H new ATOM 20 N LEU A 2 -0.236 -0.729 0.361 1.00 0.00 N ATOM 21 CA LEU A 2 0.293 0.453 1.000 1.00 0.00 C ATOM 22 C LEU A 2 -0.271 1.659 0.262 1.00 0.00 C ATOM 23 O LEU A 2 -0.696 2.639 0.872 1.00 0.00 O ATOM 24 CB LEU A 2 1.825 0.455 0.946 1.00 0.00 C ATOM 25 CG LEU A 2 2.498 -0.756 1.594 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.011 -0.617 1.532 1.00 0.00 C ATOM 27 CD2 LEU A 2 2.044 -0.916 3.033 1.00 0.00 C ATOM 0 H LEU A 2 0.324 -1.065 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 2 0.006 0.480 2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.136 0.509 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.189 1.359 1.435 1.00 0.00 H new ATOM 0 HG LEU A 2 2.205 -1.647 1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.476 -1.486 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.328 -0.550 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.316 0.285 2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.535 -1.783 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.307 -0.022 3.599 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.964 -1.058 3.060 1.00 0.00 H new HETATM 39 N MTY A 3 -0.268 1.579 -1.071 1.00 0.00 N HETATM 40 CA MTY A 3 -0.773 2.665 -1.897 1.00 0.00 C HETATM 41 CB MTY A 3 0.219 3.832 -1.905 1.00 0.00 C HETATM 42 CG MTY A 3 1.571 3.458 -2.437 1.00 0.00 C HETATM 43 CD1 MTY A 3 1.917 3.746 -3.746 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.161 3.406 -4.242 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.499 2.815 -1.627 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.744 2.470 -2.115 1.00 0.00 C HETATM 47 CZ MTY A 3 4.077 2.767 -3.425 1.00 0.00 C HETATM 48 C MTY A 3 -1.029 2.181 -3.322 1.00 0.00 C HETATM 49 O MTY A 3 -0.164 1.459 -3.866 1.00 0.00 O HETATM 50 OXT MTY A 3 -2.086 2.530 -3.888 1.00 0.00 O HETATM 0 HZ MTY A 3 5.060 2.498 -3.813 1.00 0.00 H new HETATM 0 HXT MTY A 3 -2.112 2.154 -4.793 1.00 0.00 H new HETATM 0 HE1 MTY A 3 3.420 3.641 -5.274 1.00 0.00 H new HETATM 0 HD2 MTY A 3 2.241 2.580 -0.594 1.00 0.00 H new HETATM 0 HD1 MTY A 3 1.198 4.248 -4.394 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.189 4.643 -2.508 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.329 4.214 -0.890 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.717 3.009 -1.474 1.00 0.00 H new TER 59 MTY A 3