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= 0.0178 USER MOD Single : A 2 GAL O3 : rot 91:sc= 0.00265 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00157 USER MOD Single : A 2 GAL O6 : rot -27:sc= 0.00742 USER MOD Single : A 3 FUC O2 : rot 26:sc= 0.0112 USER MOD Single : A 3 FUC O3 : rot -84:sc= 0.016 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0183 USER MOD Single : A 4 FUC O2 : rot 23:sc= 0.0069 USER MOD Single : A 4 FUC O3 : rot -89:sc= 0.00732 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00423 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.651 -2.437 -3.108 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.201 -2.014 -3.409 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.148 -0.589 -3.973 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.849 0.395 -3.028 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.880 1.831 -3.571 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.350 -1.390 -2.206 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.738 -1.722 -2.064 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.656 -3.729 -2.439 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.610 -2.931 -4.414 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.734 -0.183 -4.097 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.243 -0.061 -2.813 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.572 2.683 -2.635 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.864 2.194 -3.728 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.380 1.855 -4.539 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.580 -3.995 -2.247 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.176 -1.058 -1.492 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.249 2.161 -2.156 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.281 0.411 -2.098 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.649 -0.575 -4.941 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.642 -2.054 -2.474 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.193 -2.507 -4.051 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.867 -1.390 -1.229 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.357 0.349 -5.413 1.00 0.00 C HETATM 24 C2 GAL A 2 1.070 0.928 -5.316 1.00 0.00 C HETATM 25 C3 GAL A 2 1.599 1.304 -6.712 1.00 0.00 C HETATM 26 C4 GAL A 2 1.522 0.116 -7.682 1.00 0.00 C HETATM 27 C5 GAL A 2 0.068 -0.368 -7.775 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.111 -1.568 -8.713 1.00 0.00 C HETATM 29 O2 GAL A 2 1.033 2.146 -4.474 1.00 0.00 O HETATM 30 O3 GAL A 2 2.973 1.776 -6.645 1.00 0.00 O HETATM 31 O4 GAL A 2 2.362 -0.962 -7.196 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.411 -0.727 -6.420 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.511 -1.908 -8.772 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.951 -1.627 -7.943 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.570 -1.573 -7.934 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.585 1.020 -6.763 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.261 -1.327 -9.709 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.469 -2.418 -8.353 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.517 0.451 -8.195 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.868 0.426 -8.668 1.00 0.00 H new HETATM 0 H3 GAL A 2 0.961 2.106 -7.084 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.729 0.177 -4.880 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.108 2.189 -3.467 1.00 0.00 C HETATM 45 C2 FUC A 3 2.264 3.609 -2.861 1.00 0.00 C HETATM 46 C3 FUC A 3 1.069 3.958 -1.947 1.00 0.00 C HETATM 47 C4 FUC A 3 0.861 2.867 -0.880 1.00 0.00 C HETATM 48 C5 FUC A 3 0.675 1.502 -1.574 1.00 0.00 C HETATM 49 C6 FUC A 3 0.433 0.321 -0.637 1.00 0.00 C HETATM 50 O2 FUC A 3 2.375 4.614 -3.918 1.00 0.00 O HETATM 51 O3 FUC A 3 1.279 5.239 -1.280 1.00 0.00 O HETATM 52 O4 FUC A 3 2.025 2.836 -0.007 1.00 0.00 O HETATM 53 O5 FUC A 3 1.851 1.194 -2.411 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.839 2.264 0.766 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.826 5.104 -0.478 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.931 4.287 -4.728 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.282 0.212 0.037 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.472 0.498 -0.055 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.315 -0.590 -1.223 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.232 1.618 -2.167 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.028 3.083 -0.287 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.183 4.022 -2.579 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.177 3.611 -2.265 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.791 -4.017 -3.846 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.472 -5.095 -4.917 1.00 0.00 C HETATM 67 C3 FUC A 4 0.493 -4.516 -5.968 1.00 0.00 C HETATM 68 C4 FUC A 4 1.776 -3.980 -5.311 1.00 0.00 C HETATM 69 C5 FUC A 4 1.418 -2.919 -4.253 1.00 0.00 C HETATM 70 C6 FUC A 4 2.613 -2.351 -3.490 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.691 -5.549 -5.592 1.00 0.00 O HETATM 72 O3 FUC A 4 0.846 -5.518 -6.970 1.00 0.00 O HETATM 73 O4 FUC A 4 2.496 -5.081 -4.689 1.00 0.00 O HETATM 74 O5 FUC A 4 0.455 -3.472 -3.268 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.385 -4.775 -4.412 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.639 -6.011 -6.674 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.387 -4.864 -5.506 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.127 -3.157 -2.966 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.300 -1.877 -4.191 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.266 -1.612 -2.767 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.982 -2.097 -4.821 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.408 -3.520 -6.070 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.026 -3.692 -6.457 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.013 -5.944 -4.411 1.00 0.00 H new