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 -33:sc= 0.0126 USER MOD Single : A 2 GAL O3 : rot 97:sc= 0.0118 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.0105 USER MOD Single : A 2 GAL O6 : rot -29:sc= 0.00876 USER MOD Single : A 3 FUC O2 : rot 34:sc= 0.0396 USER MOD Single : A 3 FUC O3 : rot -96:sc= 0.0101 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0117 USER MOD Single : A 4 FUC O2 : rot 25:sc= 0.0119 USER MOD Single : A 4 FUC O3 : rot -89:sc= 0.0101 USER MOD Single : A 4 FUC O4 : rot 160:sc= 0.00605 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.784 -2.301 -3.210 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.301 -1.947 -3.422 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.167 -0.511 -3.943 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.832 0.470 -2.968 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.772 1.928 -3.448 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.446 -1.273 -2.263 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.850 -1.545 -2.168 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.905 -3.632 -2.632 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.702 -2.876 -4.410 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.735 -0.168 -4.037 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.252 0.083 -2.793 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.422 2.779 -2.482 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.735 2.236 -3.580 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.259 2.023 -4.418 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.852 -3.846 -2.500 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.269 -0.894 -1.567 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.166 2.294 -2.067 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.282 0.415 -2.029 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.648 -0.442 -4.918 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.782 -2.035 -2.467 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.286 -2.279 -4.177 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.990 -1.348 -1.276 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.319 0.379 -5.337 1.00 0.00 C HETATM 24 C2 GAL A 2 1.114 0.927 -5.192 1.00 0.00 C HETATM 25 C3 GAL A 2 1.730 1.270 -6.561 1.00 0.00 C HETATM 26 C4 GAL A 2 1.624 0.093 -7.546 1.00 0.00 C HETATM 27 C5 GAL A 2 0.154 -0.323 -7.694 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.044 -1.509 -8.646 1.00 0.00 C HETATM 29 O2 GAL A 2 1.046 2.159 -4.367 1.00 0.00 O HETATM 30 O3 GAL A 2 3.129 1.643 -6.416 1.00 0.00 O HETATM 31 O4 GAL A 2 2.393 -1.028 -7.042 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.386 -0.677 -6.361 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.455 -1.785 -8.760 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.908 -1.522 -7.932 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.594 -1.644 -7.777 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.696 0.864 -6.595 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.376 -1.280 -9.626 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.483 -2.386 -8.270 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.377 0.526 -8.124 1.00 0.00 H new HETATM 0 H4 GAL A 2 2.014 0.397 -8.517 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.164 2.111 -6.962 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.741 0.167 -4.726 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.129 2.255 -3.374 1.00 0.00 C HETATM 45 C2 FUC A 3 2.172 3.673 -2.749 1.00 0.00 C HETATM 46 C3 FUC A 3 0.979 3.905 -1.794 1.00 0.00 C HETATM 47 C4 FUC A 3 0.867 2.779 -0.751 1.00 0.00 C HETATM 48 C5 FUC A 3 0.774 1.422 -1.474 1.00 0.00 C HETATM 49 C6 FUC A 3 0.632 0.212 -0.555 1.00 0.00 C HETATM 50 O2 FUC A 3 2.138 4.691 -3.800 1.00 0.00 O HETATM 51 O3 FUC A 3 1.098 5.189 -1.109 1.00 0.00 O HETATM 52 O4 FUC A 3 2.031 2.802 0.120 1.00 0.00 O HETATM 53 O5 FUC A 3 1.958 1.222 -2.335 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.886 2.196 0.877 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.506 5.053 -0.228 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.590 4.372 -4.547 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.496 0.155 0.107 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.276 0.312 0.040 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.574 -0.696 -1.155 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.145 1.479 -2.058 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.029 2.926 -0.147 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.077 3.908 -2.406 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.099 3.751 -2.182 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.905 -3.968 -3.817 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.616 -5.078 -4.862 1.00 0.00 C HETATM 67 C3 FUC A 4 0.346 -4.537 -5.938 1.00 0.00 C HETATM 68 C4 FUC A 4 1.650 -4.031 -5.294 1.00 0.00 C HETATM 69 C5 FUC A 4 1.337 -2.944 -4.247 1.00 0.00 C HETATM 70 C6 FUC A 4 2.556 -2.415 -3.495 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.861 -5.529 -5.484 1.00 0.00 O HETATM 72 O3 FUC A 4 0.672 -5.559 -6.931 1.00 0.00 O HETATM 73 O4 FUC A 4 2.342 -5.145 -4.665 1.00 0.00 O HETATM 74 O5 FUC A 4 0.355 -3.441 -3.251 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.287 -4.916 -4.542 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.454 -6.068 -6.632 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.530 -4.815 -5.432 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.040 -3.235 -2.964 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.259 -1.977 -4.204 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.241 -1.655 -2.780 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.931 -2.115 -4.826 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.288 -3.598 -6.065 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.163 -3.713 -6.437 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.153 -5.927 -4.358 1.00 0.00 H new