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 -32:sc= 0.0145 USER MOD Single : A 2 GAL O3 : rot 96:sc= 0.00388 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00484 USER MOD Single : A 2 GAL O6 : rot -30:sc= 0.00785 USER MOD Single : A 3 FUC O2 : rot 34:sc= 0.0524 USER MOD Single : A 3 FUC O3 : rot -96:sc= 0.014 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0174 USER MOD Single : A 4 FUC O2 : rot 22:sc= 0.0123 USER MOD Single : A 4 FUC O3 : rot -84:sc= 0.0137 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00741 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.692 -2.377 -3.143 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.232 -1.989 -3.441 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.141 -0.547 -3.955 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.800 0.422 -2.966 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.783 1.879 -3.450 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.352 -1.343 -2.198 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.749 -1.633 -2.058 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.734 -3.691 -2.521 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.675 -2.888 -4.482 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.717 -0.182 -4.079 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.205 0.004 -2.754 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.432 2.716 -2.471 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.756 2.210 -3.605 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.293 1.961 -4.410 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.664 -3.934 -2.332 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.161 -0.976 -1.458 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.144 2.209 -2.027 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.225 0.383 -2.041 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.652 -0.482 -4.916 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.667 -2.080 -2.513 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.242 -2.395 -4.084 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.864 -1.397 -1.225 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.331 0.386 -5.377 1.00 0.00 C HETATM 24 C2 GAL A 2 1.104 0.937 -5.250 1.00 0.00 C HETATM 25 C3 GAL A 2 1.704 1.289 -6.626 1.00 0.00 C HETATM 26 C4 GAL A 2 1.577 0.128 -7.624 1.00 0.00 C HETATM 27 C5 GAL A 2 0.099 -0.265 -7.753 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.134 -1.419 -8.738 1.00 0.00 C HETATM 29 O2 GAL A 2 1.044 2.165 -4.417 1.00 0.00 O HETATM 30 O3 GAL A 2 3.105 1.664 -6.508 1.00 0.00 O HETATM 31 O4 GAL A 2 2.334 -1.014 -7.143 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.414 -0.651 -6.420 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.550 -1.675 -8.828 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.979 -1.446 -7.977 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.521 -1.621 -7.890 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.669 0.884 -6.690 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.266 -1.164 -9.719 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.391 -2.313 -8.402 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.433 0.601 -8.146 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.965 0.438 -8.594 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.131 2.136 -7.004 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.739 0.175 -4.798 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.134 2.262 -3.431 1.00 0.00 C HETATM 45 C2 FUC A 3 2.171 3.681 -2.799 1.00 0.00 C HETATM 46 C3 FUC A 3 0.994 3.899 -1.817 1.00 0.00 C HETATM 47 C4 FUC A 3 0.898 2.752 -0.792 1.00 0.00 C HETATM 48 C5 FUC A 3 0.800 1.405 -1.531 1.00 0.00 C HETATM 49 C6 FUC A 3 0.668 0.182 -0.628 1.00 0.00 C HETATM 50 O2 FUC A 3 2.124 4.690 -3.858 1.00 0.00 O HETATM 51 O3 FUC A 3 1.126 5.167 -1.099 1.00 0.00 O HETATM 52 O4 FUC A 3 2.073 2.763 0.065 1.00 0.00 O HETATM 53 O5 FUC A 3 1.979 1.220 -2.401 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.939 2.143 0.812 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.546 5.007 -0.228 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.574 4.361 -4.599 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.538 0.117 0.025 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.234 0.272 -0.023 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.606 -0.717 -1.240 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.124 1.467 -2.106 1.00 0.00 H new HETATM 0 H4 FUC A 3 0.007 2.888 -0.178 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.085 3.920 -2.418 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.099 3.775 -2.235 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.884 -4.016 -3.954 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.616 -5.075 -5.059 1.00 0.00 C HETATM 67 C3 FUC A 4 0.373 -4.508 -6.101 1.00 0.00 C HETATM 68 C4 FUC A 4 1.672 -4.037 -5.423 1.00 0.00 C HETATM 69 C5 FUC A 4 1.348 -2.976 -4.353 1.00 0.00 C HETATM 70 C6 FUC A 4 2.558 -2.443 -3.590 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.869 -5.460 -5.718 1.00 0.00 O HETATM 72 O3 FUC A 4 0.719 -5.496 -7.123 1.00 0.00 O HETATM 73 O4 FUC A 4 2.324 -5.189 -4.813 1.00 0.00 O HETATM 74 O5 FUC A 4 0.382 -3.523 -3.372 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.225 -4.938 -4.519 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.447 -6.065 -6.795 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.539 -4.757 -5.583 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.055 -3.265 -3.075 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.254 -1.980 -4.289 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.231 -1.703 -2.860 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.932 -2.135 -4.908 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.338 -3.589 -6.161 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.130 -3.666 -6.577 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.181 -5.960 -4.594 1.00 0.00 H new