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= 0.0139 USER MOD Single : A 2 GAL O3 : rot 95:sc= 0.0219 USER MOD Single : A 2 GAL O4 : rot -170:sc= 0.0175 USER MOD Single : A 2 GAL O6 : rot -30:sc= 0.00805 USER MOD Single : A 3 FUC O2 : rot 32:sc= 0.0188 USER MOD Single : A 3 FUC O3 : rot 180:sc= 0 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0 USER MOD Single : A 4 FUC O2 : rot 27:sc= 0.00484 USER MOD Single : A 4 FUC O3 : rot -83:sc= 0.00844 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00763 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.730 -2.398 -3.102 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.273 -1.996 -3.410 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.196 -0.557 -3.937 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.867 0.416 -2.961 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.862 1.869 -3.457 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.416 -1.352 -2.184 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.813 -1.641 -2.051 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.758 -3.711 -2.465 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.710 -2.892 -4.450 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.774 -0.179 -4.058 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.270 -0.013 -2.760 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.524 2.708 -2.487 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.838 2.209 -3.610 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.368 1.938 -4.420 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.686 -3.960 -2.270 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.231 -0.973 -1.468 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.213 2.189 -2.022 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.296 0.391 -2.033 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.705 -0.507 -4.899 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.707 -2.077 -2.482 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.279 -2.438 -4.043 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.940 -1.394 -1.204 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.388 0.387 -5.357 1.00 0.00 C HETATM 24 C2 GAL A 2 1.042 0.950 -5.229 1.00 0.00 C HETATM 25 C3 GAL A 2 1.628 1.325 -6.603 1.00 0.00 C HETATM 26 C4 GAL A 2 1.514 0.170 -7.609 1.00 0.00 C HETATM 27 C5 GAL A 2 0.043 -0.250 -7.733 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.190 -1.395 -8.727 1.00 0.00 C HETATM 29 O2 GAL A 2 0.976 2.168 -4.384 1.00 0.00 O HETATM 30 O3 GAL A 2 3.029 1.699 -6.487 1.00 0.00 O HETATM 31 O4 GAL A 2 2.305 -0.948 -7.124 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.454 -0.653 -6.398 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.604 -1.666 -8.803 1.00 0.00 O HETATM 0 HO6 GAL A 2 -2.025 -1.450 -7.945 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.371 -1.630 -7.825 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.592 0.919 -6.674 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.196 -1.125 -9.710 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.348 -2.287 -8.407 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.501 0.611 -8.120 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.880 0.484 -8.587 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.045 2.171 -6.966 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.685 0.189 -4.787 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.064 2.256 -3.398 1.00 0.00 C HETATM 45 C2 FUC A 3 2.138 3.675 -2.766 1.00 0.00 C HETATM 46 C3 FUC A 3 0.958 3.909 -1.798 1.00 0.00 C HETATM 47 C4 FUC A 3 0.875 2.784 -0.748 1.00 0.00 C HETATM 48 C5 FUC A 3 0.720 1.441 -1.488 1.00 0.00 C HETATM 49 C6 FUC A 3 0.550 0.218 -0.590 1.00 0.00 C HETATM 50 O2 FUC A 3 2.110 4.715 -3.797 1.00 0.00 O HETATM 51 O3 FUC A 3 1.062 5.211 -1.140 1.00 0.00 O HETATM 52 O4 FUC A 3 2.084 2.767 0.064 1.00 0.00 O HETATM 53 O5 FUC A 3 1.888 1.219 -2.365 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.958 2.163 0.825 1.00 0.00 H new HETATM 0 HO3 FUC A 3 0.301 5.333 -0.534 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.566 4.411 -4.553 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.422 0.117 0.056 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.343 0.338 0.023 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.449 -0.675 -1.207 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.208 1.536 -2.053 1.00 0.00 H new HETATM 0 H4 FUC A 3 0.022 2.951 -0.090 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.042 3.899 -2.389 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.079 3.733 -2.219 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.912 -4.020 -3.931 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.591 -5.047 -5.051 1.00 0.00 C HETATM 67 C3 FUC A 4 0.393 -4.430 -6.063 1.00 0.00 C HETATM 68 C4 FUC A 4 1.676 -3.962 -5.355 1.00 0.00 C HETATM 69 C5 FUC A 4 1.317 -2.937 -4.262 1.00 0.00 C HETATM 70 C6 FUC A 4 2.503 -2.407 -3.462 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.808 -5.461 -5.750 1.00 0.00 O HETATM 72 O3 FUC A 4 0.747 -5.391 -7.104 1.00 0.00 O HETATM 73 O4 FUC A 4 2.337 -5.120 -4.770 1.00 0.00 O HETATM 74 O5 FUC A 4 0.336 -3.520 -3.313 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.230 -4.864 -4.458 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.465 -5.974 -6.780 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.478 -4.748 -5.691 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.003 -3.236 -2.961 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.204 -1.913 -4.135 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.150 -1.693 -2.718 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.900 -2.089 -4.805 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.348 -3.486 -6.069 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.103 -3.575 -6.521 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.141 -5.924 -4.585 1.00 0.00 H new