USER MOD reduce.3.24.130724 H: found=0, std=0, add=39, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 42 hydrogens (42 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 Single : A 1 BGC O1 : rot 180:sc= 0 USER MOD Single : A 1 BGC O2 : rot 180:sc= 0 USER MOD Single : A 1 BGC O6 : rot -30:sc= 0.0153 USER MOD Single : A 2 GAL O3 : rot 96:sc= 0.013 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.0105 USER MOD Single : A 2 GAL O6 : rot 180:sc= 0 USER MOD Single : A 3 FUC O2 : rot 32:sc= 0.0523 USER MOD Single : A 3 FUC O3 : rot -92:sc= 0.0194 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0211 USER MOD Single : A 4 FUC O2 : rot 23:sc= 0.0384 USER MOD Single : A 4 FUC O3 : rot -87:sc= 0.00236 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00104 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.671 -2.416 -3.091 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.216 -2.012 -3.387 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.146 -0.588 -3.952 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.836 0.402 -3.006 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.837 1.843 -3.538 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.372 -1.360 -2.201 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.763 -1.680 -2.096 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.693 -3.704 -2.412 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.632 -2.937 -4.390 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.726 -0.201 -4.067 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.237 -0.032 -2.804 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.515 2.701 -2.596 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.814 2.187 -3.689 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.334 1.884 -4.507 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.620 -3.958 -2.223 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.210 -1.014 -1.533 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.204 2.188 -2.124 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.275 0.403 -2.072 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.644 -0.566 -4.921 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.660 -2.059 -2.451 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.205 -2.483 -4.039 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.910 -1.361 -1.214 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.330 0.338 -5.376 1.00 0.00 C HETATM 24 C2 GAL A 2 1.089 0.927 -5.239 1.00 0.00 C HETATM 25 C3 GAL A 2 1.694 1.275 -6.612 1.00 0.00 C HETATM 26 C4 GAL A 2 1.608 0.094 -7.592 1.00 0.00 C HETATM 27 C5 GAL A 2 0.147 -0.353 -7.729 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.026 -1.527 -8.704 1.00 0.00 C HETATM 29 O2 GAL A 2 0.990 2.166 -4.426 1.00 0.00 O HETATM 30 O3 GAL A 2 3.087 1.676 -6.472 1.00 0.00 O HETATM 31 O4 GAL A 2 2.404 -1.010 -7.089 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.365 -0.729 -6.390 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.434 -1.762 -8.922 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.548 -2.510 -9.545 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.614 -1.623 -7.824 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.668 0.904 -6.636 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.468 -1.305 -9.650 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.446 -2.423 -8.300 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.421 0.482 -8.140 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.987 0.403 -8.566 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.110 2.102 -7.015 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.736 0.188 -4.767 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.069 2.292 -3.431 1.00 0.00 C HETATM 45 C2 FUC A 3 2.090 3.724 -2.828 1.00 0.00 C HETATM 46 C3 FUC A 3 0.900 3.949 -1.862 1.00 0.00 C HETATM 47 C4 FUC A 3 0.820 2.827 -0.811 1.00 0.00 C HETATM 48 C5 FUC A 3 0.725 1.467 -1.526 1.00 0.00 C HETATM 49 C6 FUC A 3 0.582 0.256 -0.608 1.00 0.00 C HETATM 50 O2 FUC A 3 2.043 4.713 -3.906 1.00 0.00 O HETATM 51 O3 FUC A 3 1.005 5.229 -1.165 1.00 0.00 O HETATM 52 O4 FUC A 3 2.013 2.879 0.023 1.00 0.00 O HETATM 53 O5 FUC A 3 1.910 1.269 -2.381 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.902 2.280 0.791 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.476 5.101 -0.315 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.529 4.353 -4.658 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.446 0.197 0.054 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.325 0.356 -0.012 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.523 -0.651 -1.209 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.196 1.520 -2.106 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.062 2.957 -0.184 1.00 0.00 H new HETATM 0 H3 FUC A 3 -0.001 3.947 -2.475 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.013 3.838 -2.260 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.816 -4.024 -3.819 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.499 -5.080 -4.908 1.00 0.00 C HETATM 67 C3 FUC A 4 0.489 -4.497 -5.936 1.00 0.00 C HETATM 68 C4 FUC A 4 1.771 -3.994 -5.250 1.00 0.00 C HETATM 69 C5 FUC A 4 1.409 -2.936 -4.191 1.00 0.00 C HETATM 70 C6 FUC A 4 2.600 -2.387 -3.410 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.726 -5.477 -5.601 1.00 0.00 O HETATM 72 O3 FUC A 4 0.839 -5.486 -6.951 1.00 0.00 O HETATM 73 O4 FUC A 4 2.458 -5.113 -4.625 1.00 0.00 O HETATM 74 O5 FUC A 4 0.426 -3.484 -3.225 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.347 -4.827 -4.329 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.598 -6.021 -6.638 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.396 -4.767 -5.512 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.098 -3.202 -2.885 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.302 -1.917 -4.099 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.252 -1.649 -2.687 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.989 -2.105 -4.758 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.429 -3.542 -5.992 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.009 -3.656 -6.418 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.056 -5.951 -4.424 1.00 0.00 H new