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 -28:sc= 0.00525 USER MOD Single : A 2 GAL O3 : rot 91:sc= 0.00527 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00437 USER MOD Single : A 2 GAL O6 : rot -27:sc= 0.00912 USER MOD Single : A 3 FUC O2 : rot 20:sc= 0.0478 USER MOD Single : A 3 FUC O3 : rot -88:sc= 0.00864 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.00426 USER MOD Single : A 4 FUC O2 : rot 28:sc= 0.00346 USER MOD Single : A 4 FUC O3 : rot -86:sc= 0.00891 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00442 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.683 -2.433 -3.115 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.231 -2.004 -3.400 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.179 -0.576 -3.959 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.905 0.407 -3.032 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.918 1.846 -3.578 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.409 -1.386 -2.235 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.796 -1.728 -2.118 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.690 -3.717 -2.427 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.629 -2.913 -4.405 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.763 -0.163 -4.059 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.299 -0.062 -2.850 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.646 2.721 -2.687 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.896 2.206 -3.695 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.376 1.862 -4.567 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.615 -3.986 -2.246 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.251 -1.063 -1.560 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.321 2.204 -2.199 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.366 0.432 -2.085 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.667 -0.565 -4.934 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.680 -2.047 -2.460 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.205 -2.515 -4.068 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.948 -1.375 -1.248 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.358 0.364 -5.370 1.00 0.00 C HETATM 24 C2 GAL A 2 1.075 0.923 -5.254 1.00 0.00 C HETATM 25 C3 GAL A 2 1.621 1.304 -6.641 1.00 0.00 C HETATM 26 C4 GAL A 2 1.538 0.126 -7.624 1.00 0.00 C HETATM 27 C5 GAL A 2 0.080 -0.343 -7.729 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.105 -1.534 -8.677 1.00 0.00 C HETATM 29 O2 GAL A 2 1.047 2.137 -4.400 1.00 0.00 O HETATM 30 O3 GAL A 2 3.002 1.753 -6.558 1.00 0.00 O HETATM 31 O4 GAL A 2 2.363 -0.965 -7.142 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.413 -0.708 -6.379 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.507 -1.868 -8.740 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.944 -1.605 -7.903 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.570 -1.571 -7.884 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.603 0.988 -6.680 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.268 -1.286 -9.671 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.471 -2.390 -8.324 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.493 0.485 -8.145 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.893 0.442 -8.605 1.00 0.00 H new HETATM 0 H3 GAL A 2 0.997 2.118 -7.009 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.719 0.159 -4.818 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.115 2.149 -3.384 1.00 0.00 C HETATM 45 C2 FUC A 3 2.252 3.559 -2.751 1.00 0.00 C HETATM 46 C3 FUC A 3 1.071 3.869 -1.804 1.00 0.00 C HETATM 47 C4 FUC A 3 0.872 2.746 -0.770 1.00 0.00 C HETATM 48 C5 FUC A 3 0.684 1.404 -1.504 1.00 0.00 C HETATM 49 C6 FUC A 3 0.451 0.200 -0.596 1.00 0.00 C HETATM 50 O2 FUC A 3 2.296 4.576 -3.802 1.00 0.00 O HETATM 51 O3 FUC A 3 1.274 5.136 -1.109 1.00 0.00 O HETATM 52 O4 FUC A 3 2.030 2.677 0.108 1.00 0.00 O HETATM 53 O5 FUC A 3 1.856 1.125 -2.358 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.836 2.078 0.859 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.779 4.979 -0.284 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.915 4.210 -4.627 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.306 0.075 0.069 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.450 0.360 -0.003 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.330 -0.696 -1.204 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.225 1.532 -2.092 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.014 2.954 -0.170 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.176 3.941 -2.422 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.177 3.574 -2.174 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.832 -4.019 -3.840 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.501 -5.083 -4.919 1.00 0.00 C HETATM 67 C3 FUC A 4 0.467 -4.484 -5.958 1.00 0.00 C HETATM 68 C4 FUC A 4 1.747 -3.966 -5.276 1.00 0.00 C HETATM 69 C5 FUC A 4 1.387 -2.927 -4.195 1.00 0.00 C HETATM 70 C6 FUC A 4 2.580 -2.389 -3.409 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.719 -5.544 -5.587 1.00 0.00 O HETATM 72 O3 FUC A 4 0.837 -5.463 -6.979 1.00 0.00 O HETATM 73 O4 FUC A 4 2.460 -5.084 -4.675 1.00 0.00 O HETATM 74 O5 FUC A 4 0.410 -3.493 -3.232 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.347 -4.787 -4.383 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.598 -5.993 -6.663 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.392 -4.831 -5.569 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.082 -3.212 -2.901 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.278 -1.905 -4.092 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.233 -1.665 -2.672 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.962 -2.089 -4.747 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.384 -3.489 -6.020 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.056 -3.657 -6.438 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.032 -5.937 -4.430 1.00 0.00 H new