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 151:sc= -0.426 (180deg=-2.04!) USER MOD Single : A 3 MTY OXT : rot 180:sc= -0.285 USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.639 -3.412 0.610 1.00 0.00 N HETATM 2 CN FME A 1 -2.674 -4.705 0.311 1.00 0.00 C HETATM 3 O1 FME A 1 -1.960 -5.209 -0.553 1.00 0.00 O HETATM 4 CA FME A 1 -1.744 -2.494 -0.081 1.00 0.00 C HETATM 5 CB FME A 1 -2.369 -1.944 -1.366 1.00 0.00 C HETATM 6 CG FME A 1 -2.244 -2.869 -2.563 1.00 0.00 C HETATM 7 SD FME A 1 -3.501 -2.570 -3.825 1.00 0.00 S HETATM 8 CE FME A 1 -2.815 -1.145 -4.667 1.00 0.00 C HETATM 9 C FME A 1 -1.336 -1.314 0.774 1.00 0.00 C HETATM 10 O FME A 1 -2.014 -0.923 1.725 1.00 0.00 O HETATM 0 HG3 FME A 1 -1.256 -2.747 -3.007 1.00 0.00 H new HETATM 0 HG2 FME A 1 -2.316 -3.903 -2.225 1.00 0.00 H new HETATM 0 HE3 FME A 1 -3.138 -1.147 -5.708 1.00 0.00 H new HETATM 0 HE2 FME A 1 -3.162 -0.233 -4.181 1.00 0.00 H new HETATM 0 HE1 FME A 1 -1.727 -1.187 -4.625 1.00 0.00 H new HETATM 0 HCN FME A 1 -3.366 -5.347 0.855 1.00 0.00 H new HETATM 0 HB3 FME A 1 -3.425 -1.742 -1.186 1.00 0.00 H new HETATM 0 HB2 FME A 1 -1.898 -0.991 -1.607 1.00 0.00 H new HETATM 0 HA FME A 1 -0.862 -3.090 -0.316 1.00 0.00 H new HETATM 0 H FME A 1 -3.253 -3.053 1.341 1.00 0.00 H new ATOM 20 N LEU A 2 -0.233 -0.723 0.365 1.00 0.00 N ATOM 21 CA LEU A 2 0.290 0.450 0.999 1.00 0.00 C ATOM 22 C LEU A 2 -0.276 1.654 0.264 1.00 0.00 C ATOM 23 O LEU A 2 -0.703 2.632 0.875 1.00 0.00 O ATOM 24 CB LEU A 2 1.823 0.456 0.955 1.00 0.00 C ATOM 25 CG LEU A 2 2.492 -0.746 1.628 1.00 0.00 C ATOM 26 CD1 LEU A 2 4.007 -0.601 1.599 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.996 -0.903 3.064 1.00 0.00 C ATOM 0 H LEU A 2 0.324 -1.052 -0.424 1.00 0.00 H new ATOM 0 HA LEU A 2 0.002 0.475 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.142 0.495 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.182 1.368 1.432 1.00 0.00 H new ATOM 0 HG LEU A 2 2.222 -1.644 1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.464 -1.465 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.347 -0.541 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.296 0.306 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.483 -1.762 3.525 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.234 -0.003 3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.917 -1.056 3.062 1.00 0.00 H new HETATM 39 N MTY A 3 -0.274 1.570 -1.066 1.00 0.00 N HETATM 40 CA MTY A 3 -0.787 2.656 -1.897 1.00 0.00 C HETATM 41 CB MTY A 3 0.188 3.836 -1.880 1.00 0.00 C HETATM 42 CG MTY A 3 1.562 3.483 -2.364 1.00 0.00 C HETATM 43 CD1 MTY A 3 1.833 3.406 -3.719 1.00 0.00 C HETATM 44 CE1 MTY A 3 3.101 3.089 -4.168 1.00 0.00 C HETATM 45 CD2 MTY A 3 2.583 3.236 -1.463 1.00 0.00 C HETATM 46 CE2 MTY A 3 3.852 2.917 -1.903 1.00 0.00 C HETATM 47 CZ MTY A 3 4.113 2.844 -3.258 1.00 0.00 C HETATM 48 C MTY A 3 -1.018 2.178 -3.329 1.00 0.00 C HETATM 49 O MTY A 3 -1.102 0.949 -3.536 1.00 0.00 O HETATM 50 OXT MTY A 3 -1.112 3.037 -4.229 1.00 0.00 O HETATM 0 HZ MTY A 3 5.114 2.594 -3.609 1.00 0.00 H new HETATM 0 HXT MTY A 3 -1.256 2.593 -5.091 1.00 0.00 H new HETATM 0 HE1 MTY A 3 3.303 3.032 -5.238 1.00 0.00 H new HETATM 0 HD2 MTY A 3 2.383 3.294 -0.393 1.00 0.00 H new HETATM 0 HD1 MTY A 3 1.038 3.597 -4.440 1.00 0.00 H new HETATM 0 HB3 MTY A 3 -0.213 4.637 -2.501 1.00 0.00 H new HETATM 0 HB2 MTY A 3 0.258 4.225 -0.864 1.00 0.00 H new HETATM 0 HA MTY A 3 -1.743 2.982 -1.488 1.00 0.00 H new TER 59 MTY A 3