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= 0.0188 USER MOD Single : A 2 GAL O3 : rot 91:sc= 0.00268 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00255 USER MOD Single : A 2 GAL O6 : rot -27:sc= 0.00771 USER MOD Single : A 3 FUC O2 : rot 24:sc= 0.0112 USER MOD Single : A 3 FUC O3 : rot -85:sc= 0.0171 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0192 USER MOD Single : A 4 FUC O2 : rot 28:sc= 0.00549 USER MOD Single : A 4 FUC O3 : rot 180:sc= 0 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.696 -2.418 -3.059 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.246 -2.015 -3.381 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.184 -0.589 -3.947 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.865 0.406 -3.000 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.884 1.840 -3.549 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.378 -1.359 -2.158 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.768 -1.674 -2.003 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.708 -3.703 -2.374 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.678 -2.936 -4.396 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.767 -0.200 -4.084 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.261 -0.034 -2.772 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.557 2.703 -2.609 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.866 2.191 -3.717 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.393 1.866 -4.512 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.632 -3.956 -2.169 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.194 -1.002 -1.431 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.236 2.190 -2.122 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.290 0.420 -2.074 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.696 -0.572 -4.909 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.675 -2.066 -2.454 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.246 -2.488 -3.998 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.888 -1.360 -1.184 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.393 0.325 -5.405 1.00 0.00 C HETATM 24 C2 GAL A 2 1.044 0.879 -5.321 1.00 0.00 C HETATM 25 C3 GAL A 2 1.574 1.236 -6.721 1.00 0.00 C HETATM 26 C4 GAL A 2 1.461 0.048 -7.689 1.00 0.00 C HETATM 27 C5 GAL A 2 -0.006 -0.394 -7.769 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.229 -1.582 -8.715 1.00 0.00 C HETATM 29 O2 GAL A 2 1.032 2.105 -4.489 1.00 0.00 O HETATM 30 O3 GAL A 2 2.962 1.670 -6.664 1.00 0.00 O HETATM 31 O4 GAL A 2 2.273 -1.052 -7.206 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.478 -0.749 -6.410 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.638 -1.888 -8.753 1.00 0.00 O HETATM 0 HO6 GAL A 2 -2.055 -1.617 -7.909 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.461 -1.669 -7.944 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.552 0.897 -6.785 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.132 -1.341 -9.715 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.336 -2.449 -8.372 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.574 0.443 -8.176 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.811 0.345 -8.678 1.00 0.00 H new HETATM 0 H3 GAL A 2 0.954 2.053 -7.090 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.691 0.118 -4.884 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.114 2.138 -3.486 1.00 0.00 C HETATM 45 C2 FUC A 3 2.296 3.560 -2.894 1.00 0.00 C HETATM 46 C3 FUC A 3 1.111 3.939 -1.980 1.00 0.00 C HETATM 47 C4 FUC A 3 0.887 2.862 -0.902 1.00 0.00 C HETATM 48 C5 FUC A 3 0.675 1.494 -1.582 1.00 0.00 C HETATM 49 C6 FUC A 3 0.416 0.327 -0.631 1.00 0.00 C HETATM 50 O2 FUC A 3 2.422 4.553 -3.961 1.00 0.00 O HETATM 51 O3 FUC A 3 1.345 5.224 -1.326 1.00 0.00 O HETATM 52 O4 FUC A 3 2.053 2.821 -0.032 1.00 0.00 O HETATM 53 O5 FUC A 3 1.843 1.158 -2.420 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.860 2.260 0.748 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.878 5.086 -0.515 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.997 4.213 -4.776 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.266 0.210 0.041 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.483 0.525 -0.048 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.280 -0.588 -1.207 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.232 1.619 -2.174 1.00 0.00 H new HETATM 0 H4 FUC A 3 0.003 3.098 -0.309 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.224 4.013 -2.610 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.210 3.552 -2.300 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.875 -4.042 -3.842 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.552 -5.102 -4.931 1.00 0.00 C HETATM 67 C3 FUC A 4 0.430 -4.517 -5.961 1.00 0.00 C HETATM 68 C4 FUC A 4 1.717 -4.029 -5.266 1.00 0.00 C HETATM 69 C5 FUC A 4 1.347 -2.960 -4.217 1.00 0.00 C HETATM 70 C6 FUC A 4 2.526 -2.385 -3.438 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.769 -5.538 -5.617 1.00 0.00 O HETATM 72 O3 FUC A 4 0.751 -5.502 -6.995 1.00 0.00 O HETATM 73 O4 FUC A 4 2.384 -5.151 -4.621 1.00 0.00 O HETATM 74 O5 FUC A 4 0.373 -3.513 -3.246 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.275 -4.873 -4.321 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.375 -5.108 -7.640 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.434 -4.819 -5.592 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.033 -3.187 -2.901 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.224 -1.914 -4.130 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.165 -1.643 -2.726 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.923 -2.139 -4.796 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.393 -3.597 -6.003 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.051 -3.664 -6.440 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.100 -5.963 -4.439 1.00 0.00 H new