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 172:sc= 0 (180deg=-0.0485) USER MOD Single : A 3 MTY OXT : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.624 -3.437 0.637 1.00 0.00 N HETATM 2 CN FME A 1 -2.649 -4.728 0.329 1.00 0.00 C HETATM 3 O1 FME A 1 -2.013 -5.202 -0.612 1.00 0.00 O HETATM 4 CA FME A 1 -1.765 -2.499 -0.079 1.00 0.00 C HETATM 5 CB FME A 1 -2.448 -1.943 -1.327 1.00 0.00 C HETATM 6 CG FME A 1 -2.357 -2.845 -2.528 1.00 0.00 C HETATM 7 SD FME A 1 -3.679 -2.545 -3.715 1.00 0.00 S HETATM 8 CE FME A 1 -3.355 -0.843 -4.162 1.00 0.00 C HETATM 9 C FME A 1 -1.342 -1.325 0.769 1.00 0.00 C HETATM 10 O FME A 1 -2.013 -0.938 1.726 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.394 -2.699 -3.017 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.394 -3.884 -2.202 1.00 0.00 H new HETATM 0 HE3 FME A 1 -4.000 -0.556 -4.993 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.556 -0.198 -3.307 1.00 0.00 H new HETATM 0 HE1 FME A 1 -2.312 -0.737 -4.459 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.259 -5.397 0.936 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.499 -1.759 -1.102 1.00 0.00 H new HETATM 0 HB2 FME A 1 -2.002 -0.980 -1.574 1.00 0.00 H new HETATM 0 HA FME A 1 -0.885 -3.081 -0.353 1.00 0.00 H new HETATM 0 H FME A 1 -3.218 -3.093 1.391 1.00 0.00 H new ATOM 20 N LEU A 2 -0.242 -0.728 0.348 1.00 0.00 N ATOM 21 CA LEU A 2 0.293 0.449 0.987 1.00 0.00 C ATOM 22 C LEU A 2 -0.273 1.664 0.270 1.00 0.00 C ATOM 23 O LEU A 2 -0.694 2.640 0.895 1.00 0.00 O ATOM 24 CB LEU A 2 1.828 0.444 0.915 1.00 0.00 C ATOM 25 CG LEU A 2 2.507 -0.751 1.595 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.023 -0.620 1.536 1.00 0.00 C ATOM 27 CD2 LEU A 2 2.034 -0.893 3.034 1.00 0.00 C ATOM 0 H LEU A 2 0.304 -1.051 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 2 0.013 0.471 2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.127 0.464 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.201 1.361 1.371 1.00 0.00 H new ATOM 0 HG LEU A 2 2.224 -1.653 1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.482 -1.479 2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.345 -0.580 0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.329 0.293 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.529 -1.747 3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.279 0.013 3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.955 -1.047 3.049 1.00 0.00 H new HETATM 39 N MTY A 3 -0.276 1.582 -1.063 1.00 0.00 N HETATM 40 CA MTY A 3 -0.772 2.671 -1.903 1.00 0.00 C HETATM 41 CB MTY A 3 0.223 3.831 -1.900 1.00 0.00 C HETATM 42 CG MTY A 3 1.620 3.408 -2.238 1.00 0.00 C HETATM 43 CD1 MTY A 3 2.475 2.943 -1.251 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.764 2.556 -1.559 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.080 3.480 -3.541 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.367 3.094 -3.857 1.00 0.00 C HETATM 47 CZ MTY A 3 4.212 2.631 -2.864 1.00 0.00 C HETATM 48 C MTY A 3 -1.016 2.191 -3.328 1.00 0.00 C HETATM 49 O MTY A 3 -0.255 1.318 -3.790 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.965 2.692 -3.967 1.00 0.00 O HETATM 0 HZ MTY A 3 5.229 2.326 -3.111 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.865 2.483 -4.919 1.00 0.00 H new HETATM 0 HE1 MTY A 3 4.427 2.192 -0.774 1.00 0.00 H new HETATM 0 HD2 MTY A 3 1.419 3.846 -4.327 1.00 0.00 H new HETATM 0 HD1 MTY A 3 2.126 2.882 -0.220 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.105 4.585 -2.615 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.220 4.302 -0.917 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.721 3.015 -1.493 1.00 0.00 H new TER 59 MTY A 3