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= 0.016 USER MOD Single : A 2 GAL O3 : rot 93:sc= 0.0114 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00884 USER MOD Single : A 2 GAL O6 : rot 180:sc= 0 USER MOD Single : A 3 FUC O2 : rot 30:sc= 0.0289 USER MOD Single : A 3 FUC O3 : rot -94:sc=0.000316 USER MOD Single : A 3 FUC O4 : rot -93:sc=0.000517 USER MOD Single : A 4 FUC O2 : rot 23:sc= 0.0369 USER MOD Single : A 4 FUC O3 : rot -88:sc= 0.00321 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.0016 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.658 -2.457 -3.077 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.206 -2.046 -3.379 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.144 -0.622 -3.946 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.838 0.367 -3.001 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.850 1.806 -3.538 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.360 -1.403 -2.187 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.750 -1.729 -2.074 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.671 -3.744 -2.397 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.622 -2.969 -4.383 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.727 -0.227 -4.066 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.235 -0.075 -2.792 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.529 2.662 -2.596 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.830 2.156 -3.695 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.351 1.841 -4.505 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.596 -4.003 -2.204 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.197 -1.064 -1.510 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.213 2.146 -2.119 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.273 0.374 -2.069 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.644 -0.605 -4.914 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.646 -2.089 -2.445 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.196 -2.528 -4.022 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.892 -1.401 -1.202 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.338 0.310 -5.378 1.00 0.00 C HETATM 24 C2 GAL A 2 1.076 0.909 -5.249 1.00 0.00 C HETATM 25 C3 GAL A 2 1.668 1.263 -6.625 1.00 0.00 C HETATM 26 C4 GAL A 2 1.598 0.075 -7.598 1.00 0.00 C HETATM 27 C5 GAL A 2 0.143 -0.395 -7.730 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.013 -1.583 -8.692 1.00 0.00 C HETATM 29 O2 GAL A 2 0.974 2.145 -4.435 1.00 0.00 O HETATM 30 O3 GAL A 2 3.054 1.690 -6.493 1.00 0.00 O HETATM 31 O4 GAL A 2 2.411 -1.013 -7.089 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.366 -0.763 -6.387 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.414 -1.893 -8.862 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.509 -2.650 -9.477 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.630 -1.628 -7.820 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.647 0.921 -6.622 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.436 -1.344 -9.656 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.516 -2.452 -8.301 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.436 0.427 -8.151 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.970 0.383 -8.575 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.068 2.079 -7.029 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.732 0.174 -4.782 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.057 2.281 -3.447 1.00 0.00 C HETATM 45 C2 FUC A 3 2.102 3.718 -2.851 1.00 0.00 C HETATM 46 C3 FUC A 3 0.925 3.961 -1.876 1.00 0.00 C HETATM 47 C4 FUC A 3 0.845 2.842 -0.816 1.00 0.00 C HETATM 48 C5 FUC A 3 0.716 1.484 -1.532 1.00 0.00 C HETATM 49 C6 FUC A 3 0.554 0.273 -0.616 1.00 0.00 C HETATM 50 O2 FUC A 3 2.063 4.717 -3.925 1.00 0.00 O HETATM 51 O3 FUC A 3 1.033 5.263 -1.212 1.00 0.00 O HETATM 52 O4 FUC A 3 2.045 2.855 0.009 1.00 0.00 O HETATM 53 O5 FUC A 3 1.897 1.265 -2.390 1.00 0.00 O HETATM 0 HO4 FUC A 3 2.709 2.241 -0.369 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.493 5.155 -0.353 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.556 4.361 -4.684 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.421 0.194 0.040 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.347 0.390 -0.014 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.472 -0.631 -1.219 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.208 1.555 -2.106 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.022 3.004 -0.176 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.012 3.954 -2.471 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.035 3.816 -2.296 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.800 -4.052 -3.814 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.479 -5.107 -4.904 1.00 0.00 C HETATM 67 C3 FUC A 4 0.504 -4.519 -5.934 1.00 0.00 C HETATM 68 C4 FUC A 4 1.784 -4.006 -5.252 1.00 0.00 C HETATM 69 C5 FUC A 4 1.418 -2.951 -4.192 1.00 0.00 C HETATM 70 C6 FUC A 4 2.606 -2.394 -3.412 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.705 -5.513 -5.593 1.00 0.00 O HETATM 72 O3 FUC A 4 0.859 -5.507 -6.949 1.00 0.00 O HETATM 73 O4 FUC A 4 2.481 -5.121 -4.628 1.00 0.00 O HETATM 74 O5 FUC A 4 0.441 -3.506 -3.222 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.369 -4.829 -4.335 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.633 -6.025 -6.644 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.380 -4.808 -5.503 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.110 -3.206 -2.888 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.304 -1.919 -4.102 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.254 -1.659 -2.689 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.992 -2.124 -4.759 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.436 -3.549 -5.996 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.001 -3.682 -6.416 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.030 -5.975 -4.421 1.00 0.00 H new