USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 hydrogens (46 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 1 ACB HD2 : A 1 ACB OD2 : A 1 ACB CG :(short bond) USER MOD NoAdj-H: A 1 ACB H2 : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 1 ACB H : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H24 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H23 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 4 FGA H2 : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 4 FGA H : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot 30:sc= -0.0559 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.531 2.353 -1.733 1.00 0.00 C HETATM 2 O ACB A 1 3.921 1.210 -2.069 1.00 0.00 O HETATM 3 OXT ACB A 1 2.536 2.515 -0.990 1.00 0.00 O HETATM 4 CA ACB A 1 4.289 3.605 -2.237 1.00 0.00 C HETATM 5 N ACB A 1 5.350 3.838 -1.217 1.00 0.00 N HETATM 6 CB ACB A 1 3.377 4.862 -2.493 1.00 0.00 C HETATM 7 CG ACB A 1 2.818 5.523 -1.197 1.00 0.00 C HETATM 8 C4 ACB A 1 4.103 5.974 -3.295 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.572 6.100 -0.401 1.00 0.00 O HETATM 0 HXT ACB A 1 2.451 1.748 -0.385 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.548 4.450 -3.068 1.00 0.00 H new HETATM 0 HA ACB A 1 4.707 3.434 -3.229 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.982 6.306 -2.743 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.411 5.582 -4.264 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.427 6.816 -3.442 1.00 0.00 H new ATOM 16 N VAL A 2 1.479 5.519 -1.031 1.00 0.00 N ATOM 17 CA VAL A 2 0.756 6.128 0.121 1.00 0.00 C ATOM 18 C VAL A 2 0.229 5.020 1.061 1.00 0.00 C ATOM 19 O VAL A 2 -0.906 5.122 1.538 1.00 0.00 O ATOM 20 CB VAL A 2 -0.262 7.254 -0.296 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.312 8.167 -1.404 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.682 6.794 -0.711 1.00 0.00 C ATOM 0 HA VAL A 2 1.460 6.703 0.723 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.393 7.801 0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.422 8.930 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.223 8.646 -1.045 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.540 7.569 -2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.284 7.664 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.612 6.128 -1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.151 6.266 0.120 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -3.623 -4.580 -1.298 1.00 0.00 C HETATM 33 O1 1ZN A 3 -2.995 -3.471 -1.978 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.085 -2.653 -1.187 1.00 0.00 C HETATM 35 C3 1ZN A 3 -0.714 -3.398 -1.205 1.00 0.00 C HETATM 36 C4 1ZN A 3 -0.714 -4.922 -1.421 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.143 -5.784 -0.405 1.00 0.00 C HETATM 38 C6 1ZN A 3 -1.128 -7.163 -0.600 1.00 0.00 C HETATM 39 C7 1ZN A 3 -0.679 -7.691 -1.807 1.00 0.00 C HETATM 40 C8 1ZN A 3 -0.249 -6.843 -2.824 1.00 0.00 C HETATM 41 C9 1ZN A 3 -0.260 -5.464 -2.631 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.071 -1.207 -1.787 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.446 -0.789 -2.365 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.680 -0.118 -0.777 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.049 -0.184 0.419 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.625 -1.548 0.977 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.781 0.987 1.054 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.404 1.477 1.467 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.646 2.820 2.175 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.041 3.979 1.325 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.589 2.735 3.436 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.078 1.869 4.612 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.014 4.151 3.927 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.188 5.059 4.060 1.00 0.00 O HETATM 0 H9 1ZN A 3 -0.664 -8.771 -1.956 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -1.468 -7.829 0.193 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.490 -5.374 0.543 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -0.103 -2.951 -1.989 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -0.214 -3.197 -0.258 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.377 -2.525 -0.145 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.857 -5.261 -0.928 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.129 2.267 4.972 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.935 0.843 4.273 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.809 1.886 5.421 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.463 2.197 3.069 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.369 3.036 2.508 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.281 0.858 1.280 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.646 1.618 1.258 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -4.212 -4.207 -0.460 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.505 -2.179 1.104 1.00 0.00 H new HETATM 0 H18 1ZN A 3 0.067 -2.026 0.283 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.135 -1.410 1.941 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.962 0.891 -1.078 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.731 -1.478 -3.160 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.196 -0.816 -1.575 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.379 0.222 -2.768 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.317 -1.272 -2.571 1.00 0.00 H new HETATM 0 H11 1ZN A 3 0.086 -4.803 -3.425 1.00 0.00 H new HETATM 0 H10 1ZN A 3 0.096 -7.258 -3.771 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.275 -5.110 -1.992 1.00 0.00 H new HETATM 82 N FGA A 4 3.327 4.304 4.184 1.00 0.00 N HETATM 83 CA FGA A 4 3.936 5.582 4.651 1.00 0.00 C HETATM 84 C FGA A 4 4.332 5.428 6.134 1.00 0.00 C HETATM 85 O FGA A 4 5.485 5.039 6.437 1.00 0.00 O HETATM 86 CB FGA A 4 5.151 5.933 3.743 1.00 0.00 C HETATM 87 CG FGA A 4 6.007 4.719 3.294 1.00 0.00 C HETATM 88 CD FGA A 4 6.513 4.732 1.821 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.361 5.774 1.170 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.873 4.651 3.952 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.420 3.813 3.445 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.785 6.448 2.855 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.793 6.634 4.276 1.00 0.00 H new HETATM 0 HA FGA A 4 3.227 6.407 4.578 1.00 0.00 H new HETATM 96 N MDH A 5 7.110 3.634 1.248 1.00 0.00 N HETATM 97 CM MDH A 5 7.301 2.380 2.026 1.00 0.00 C HETATM 98 CA MDH A 5 7.573 3.613 -0.145 1.00 0.00 C HETATM 99 C MDH A 5 6.567 3.263 -1.260 1.00 0.00 C HETATM 100 O MDH A 5 6.903 2.473 -2.151 1.00 0.00 O HETATM 101 CB MDH A 5 8.869 3.774 -0.485 1.00 0.00 C HETATM 102 CG MDH A 5 10.048 4.019 0.433 1.00 0.00 C HETATM 0 HM3 MDH A 5 6.760 1.566 1.543 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.362 2.136 2.067 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.921 2.518 3.038 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.890 4.943 0.990 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.145 3.187 1.131 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.959 4.104 -0.159 1.00 0.00 H new HETATM 0 HB MDH A 5 9.095 3.721 -1.550 1.00 0.00 H new TER 110 MDH A 5