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 180:sc= 0 USER MOD Single : A 2 GAL O3 : rot 95:sc= 0.0147 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.0116 USER MOD Single : A 2 GAL O6 : rot -28:sc= 0.00821 USER MOD Single : A 3 FUC O2 : rot 32:sc= 0.00574 USER MOD Single : A 3 FUC O3 : rot -93:sc= 0.0188 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0206 USER MOD Single : A 4 FUC O2 : rot 22:sc= 0.00853 USER MOD Single : A 4 FUC O3 : rot -89:sc= 0.00531 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00307 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.676 -2.463 -3.130 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.223 -2.040 -3.410 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.165 -0.609 -3.963 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.869 0.368 -3.014 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.864 1.813 -3.538 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.390 -1.421 -2.234 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.779 -1.751 -2.118 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.689 -3.757 -2.464 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.622 -2.950 -4.415 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.748 -0.209 -4.076 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.269 -0.088 -2.831 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.484 2.688 -2.569 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.841 2.136 -3.731 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.400 1.868 -4.486 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.615 -4.024 -2.285 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.226 -1.090 -1.550 1.00 0.00 H new HETATM 0 H6 BGC A 1 -3.477 3.608 -2.907 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.326 0.373 -2.069 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.662 -0.583 -4.933 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.673 -2.088 -2.470 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.204 -2.528 -4.081 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.926 -1.428 -1.248 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.364 0.335 -5.385 1.00 0.00 C HETATM 24 C2 GAL A 2 1.055 0.926 -5.259 1.00 0.00 C HETATM 25 C3 GAL A 2 1.653 1.272 -6.636 1.00 0.00 C HETATM 26 C4 GAL A 2 1.564 0.086 -7.612 1.00 0.00 C HETATM 27 C5 GAL A 2 0.103 -0.364 -7.740 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.080 -1.552 -8.694 1.00 0.00 C HETATM 29 O2 GAL A 2 0.959 2.164 -4.444 1.00 0.00 O HETATM 30 O3 GAL A 2 3.047 1.673 -6.506 1.00 0.00 O HETATM 31 O4 GAL A 2 2.364 -1.013 -7.107 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.407 -0.731 -6.400 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.485 -1.862 -8.786 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.934 -1.596 -7.956 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.573 -1.629 -7.840 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.626 0.896 -6.654 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.318 -1.310 -9.679 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.474 -2.417 -8.330 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.457 0.471 -8.161 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.937 0.391 -8.590 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.066 2.099 -7.036 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.707 0.188 -4.792 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.051 2.300 -3.464 1.00 0.00 C HETATM 45 C2 FUC A 3 2.090 3.723 -2.843 1.00 0.00 C HETATM 46 C3 FUC A 3 0.893 3.954 -1.895 1.00 0.00 C HETATM 47 C4 FUC A 3 0.805 2.837 -0.840 1.00 0.00 C HETATM 48 C5 FUC A 3 0.721 1.471 -1.549 1.00 0.00 C HETATM 49 C6 FUC A 3 0.592 0.263 -0.625 1.00 0.00 C HETATM 50 O2 FUC A 3 2.083 4.752 -3.883 1.00 0.00 O HETATM 51 O3 FUC A 3 1.007 5.241 -1.216 1.00 0.00 O HETATM 52 O4 FUC A 3 1.988 2.897 0.007 1.00 0.00 O HETATM 53 O5 FUC A 3 1.906 1.277 -2.410 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.870 2.301 0.776 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.460 5.118 -0.356 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.568 4.434 -4.654 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.458 0.216 0.035 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.315 0.357 -0.028 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.540 -0.648 -1.222 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.202 1.515 -2.126 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.085 2.967 -0.224 1.00 0.00 H new HETATM 0 H3 FUC A 3 -0.011 3.947 -2.504 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.015 3.796 -2.272 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.803 -4.034 -3.845 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.482 -5.112 -4.915 1.00 0.00 C HETATM 67 C3 FUC A 4 0.489 -4.538 -5.962 1.00 0.00 C HETATM 68 C4 FUC A 4 1.771 -4.006 -5.298 1.00 0.00 C HETATM 69 C5 FUC A 4 1.409 -2.939 -4.247 1.00 0.00 C HETATM 70 C6 FUC A 4 2.602 -2.369 -3.483 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.699 -5.563 -5.595 1.00 0.00 O HETATM 72 O3 FUC A 4 0.844 -5.543 -6.961 1.00 0.00 O HETATM 73 O4 FUC A 4 2.482 -5.107 -4.666 1.00 0.00 O HETATM 74 O5 FUC A 4 0.442 -3.485 -3.263 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.370 -4.804 -4.384 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.633 -6.039 -6.660 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.394 -4.877 -5.510 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.113 -3.173 -2.953 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.293 -1.900 -4.184 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.253 -1.626 -2.766 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.975 -2.120 -4.821 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.411 -3.553 -6.055 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.025 -3.713 -6.456 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.027 -5.962 -4.406 1.00 0.00 H new