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 -32:sc= 0.0133 USER MOD Single : A 2 GAL O3 : rot 96:sc= 0.00383 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00447 USER MOD Single : A 2 GAL O6 : rot 180:sc= 0 USER MOD Single : A 3 FUC O2 : rot 33:sc= 0.0528 USER MOD Single : A 3 FUC O3 : rot -95:sc= 0.0141 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0169 USER MOD Single : A 4 FUC O2 : rot 24:sc= 0.0377 USER MOD Single : A 4 FUC O3 : rot -95:sc=0.000271 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.681 -2.397 -3.104 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.223 -2.007 -3.405 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.138 -0.575 -3.946 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.807 0.408 -2.976 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.792 1.858 -3.483 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.359 -1.348 -2.190 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.754 -1.650 -2.077 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.714 -3.696 -2.447 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.661 -2.921 -4.430 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.714 -0.204 -4.066 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.212 -0.010 -2.769 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.443 2.709 -2.516 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.766 2.189 -3.643 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.302 1.924 -4.444 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.643 -3.942 -2.255 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.186 -0.988 -1.498 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.156 2.208 -2.067 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.238 0.384 -2.047 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.643 -0.530 -4.911 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.660 -2.078 -2.474 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.224 -2.441 -4.048 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.887 -1.374 -1.208 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.324 0.354 -5.368 1.00 0.00 C HETATM 24 C2 GAL A 2 1.104 0.925 -5.233 1.00 0.00 C HETATM 25 C3 GAL A 2 1.706 1.278 -6.606 1.00 0.00 C HETATM 26 C4 GAL A 2 1.598 0.112 -7.602 1.00 0.00 C HETATM 27 C5 GAL A 2 0.127 -0.303 -7.736 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.077 -1.455 -8.731 1.00 0.00 C HETATM 29 O2 GAL A 2 1.021 2.156 -4.409 1.00 0.00 O HETATM 30 O3 GAL A 2 3.102 1.672 -6.484 1.00 0.00 O HETATM 31 O4 GAL A 2 2.370 -1.018 -7.117 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.381 -0.694 -6.400 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.492 -1.655 -8.945 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.626 -2.389 -9.581 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.567 -1.623 -7.862 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.677 0.899 -6.663 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.417 -1.227 -9.676 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.377 -2.368 -8.346 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.427 0.550 -8.127 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.985 0.427 -8.571 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.124 2.116 -6.989 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.746 0.175 -4.772 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.101 2.272 -3.414 1.00 0.00 C HETATM 45 C2 FUC A 3 2.123 3.696 -2.794 1.00 0.00 C HETATM 46 C3 FUC A 3 0.936 3.913 -1.824 1.00 0.00 C HETATM 47 C4 FUC A 3 0.841 2.774 -0.790 1.00 0.00 C HETATM 48 C5 FUC A 3 0.761 1.420 -1.518 1.00 0.00 C HETATM 49 C6 FUC A 3 0.632 0.204 -0.603 1.00 0.00 C HETATM 50 O2 FUC A 3 2.075 4.696 -3.863 1.00 0.00 O HETATM 51 O3 FUC A 3 1.051 5.188 -1.117 1.00 0.00 O HETATM 52 O4 FUC A 3 2.010 2.803 0.076 1.00 0.00 O HETATM 53 O5 FUC A 3 1.948 1.236 -2.376 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.876 2.189 0.828 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.480 5.043 -0.248 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.546 4.349 -4.612 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.497 0.153 0.058 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.276 0.292 -0.006 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.583 -0.702 -1.207 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.158 1.469 -2.102 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.056 2.907 -0.185 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.032 3.921 -2.433 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.046 3.802 -2.224 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.857 -4.032 -3.887 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.565 -5.075 -4.999 1.00 0.00 C HETATM 67 C3 FUC A 4 0.429 -4.487 -6.024 1.00 0.00 C HETATM 68 C4 FUC A 4 1.720 -4.013 -5.331 1.00 0.00 C HETATM 69 C5 FUC A 4 1.375 -2.967 -4.256 1.00 0.00 C HETATM 70 C6 FUC A 4 2.578 -2.442 -3.473 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.812 -5.445 -5.669 1.00 0.00 O HETATM 72 O3 FUC A 4 0.772 -5.449 -7.072 1.00 0.00 O HETATM 73 O4 FUC A 4 2.394 -5.150 -4.720 1.00 0.00 O HETATM 74 O5 FUC A 4 0.396 -3.521 -3.290 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.287 -4.879 -4.422 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.603 -5.911 -6.833 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.470 -4.727 -5.556 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.069 -3.270 -2.963 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.281 -1.970 -4.159 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.243 -1.710 -2.738 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.958 -2.125 -4.808 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.383 -3.561 -6.069 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.071 -3.636 -6.487 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.124 -5.964 -4.548 1.00 0.00 H new