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= 0.0162 USER MOD Single : A 2 GAL O3 : rot 96:sc= 0.015 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.0121 USER MOD Single : A 2 GAL O6 : rot -28:sc= 0.00844 USER MOD Single : A 3 FUC O2 : rot 32:sc= 0.00552 USER MOD Single : A 3 FUC O3 : rot -93:sc= 0.0191 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.0212 USER MOD Single : A 4 FUC O2 : rot 22:sc= 0.00852 USER MOD Single : A 4 FUC O3 : rot -89:sc= 0.00534 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00308 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.688 -2.423 -3.179 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.229 -2.013 -3.451 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.155 -0.583 -4.002 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.854 0.396 -3.052 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.851 1.843 -3.569 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.397 -1.378 -2.284 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.790 -1.699 -2.194 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.717 -3.720 -2.519 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.629 -2.928 -4.451 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.736 -0.193 -4.104 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.258 -0.041 -2.867 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.542 2.689 -2.628 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.827 2.191 -3.703 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.335 1.893 -4.544 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.646 -3.978 -2.346 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.242 -1.040 -1.627 1.00 0.00 H new HETATM 0 H6 BGC A 1 -4.235 2.170 -2.169 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.301 0.387 -2.113 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.645 -0.552 -4.975 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.685 -2.066 -2.508 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.212 -2.479 -4.133 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.942 -1.392 -1.294 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.332 0.344 -5.411 1.00 0.00 C HETATM 24 C2 GAL A 2 1.090 0.924 -5.271 1.00 0.00 C HETATM 25 C3 GAL A 2 1.705 1.261 -6.642 1.00 0.00 C HETATM 26 C4 GAL A 2 1.616 0.075 -7.618 1.00 0.00 C HETATM 27 C5 GAL A 2 0.154 -0.364 -7.759 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.032 -1.550 -8.715 1.00 0.00 C HETATM 29 O2 GAL A 2 0.993 2.164 -4.461 1.00 0.00 O HETATM 30 O3 GAL A 2 3.101 1.650 -6.500 1.00 0.00 O HETATM 31 O4 GAL A 2 2.401 -1.030 -7.104 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.373 -0.725 -6.424 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.438 -1.850 -8.819 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.892 -1.580 -7.993 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.612 -1.649 -7.834 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.675 0.872 -6.658 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.376 -1.310 -9.697 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.513 -2.420 -8.347 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.394 0.476 -8.186 1.00 0.00 H new HETATM 0 H4 GAL A 2 2.001 0.377 -8.592 1.00 0.00 H new HETATM 0 H3 GAL A 2 1.128 2.092 -7.048 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.733 0.183 -4.795 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.078 2.300 -3.473 1.00 0.00 C HETATM 45 C2 FUC A 3 2.116 3.725 -2.857 1.00 0.00 C HETATM 46 C3 FUC A 3 0.912 3.962 -1.920 1.00 0.00 C HETATM 47 C4 FUC A 3 0.811 2.850 -0.862 1.00 0.00 C HETATM 48 C5 FUC A 3 0.732 1.481 -1.566 1.00 0.00 C HETATM 49 C6 FUC A 3 0.593 0.277 -0.638 1.00 0.00 C HETATM 50 O2 FUC A 3 2.120 4.751 -3.900 1.00 0.00 O HETATM 51 O3 FUC A 3 1.022 5.251 -1.244 1.00 0.00 O HETATM 52 O4 FUC A 3 1.988 2.911 -0.005 1.00 0.00 O HETATM 53 O5 FUC A 3 1.923 1.282 -2.416 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.862 2.319 0.766 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.467 5.130 -0.379 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.610 4.433 -4.674 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.453 0.232 0.030 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.319 0.375 -0.049 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.546 -0.636 -1.231 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.186 1.523 -2.152 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.085 2.984 -0.256 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.014 3.954 -2.538 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.037 3.797 -2.279 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.824 -4.020 -3.872 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.503 -5.102 -4.938 1.00 0.00 C HETATM 67 C3 FUC A 4 0.484 -4.537 -5.977 1.00 0.00 C HETATM 68 C4 FUC A 4 1.765 -4.015 -5.300 1.00 0.00 C HETATM 69 C5 FUC A 4 1.401 -2.944 -4.254 1.00 0.00 C HETATM 70 C6 FUC A 4 2.592 -2.384 -3.479 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.717 -5.542 -5.629 1.00 0.00 O HETATM 72 O3 FUC A 4 0.840 -5.547 -6.970 1.00 0.00 O HETATM 73 O4 FUC A 4 2.459 -5.123 -4.659 1.00 0.00 O HETATM 74 O5 FUC A 4 0.420 -3.481 -3.280 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.347 -4.828 -4.368 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.622 -6.050 -6.659 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.407 -4.850 -5.552 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.090 -3.192 -2.944 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.293 -1.922 -4.174 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.243 -1.637 -2.766 1.00 0.00 H new HETATM 0 H5 FUC A 4 0.979 -2.122 -4.832 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.418 -3.568 -6.050 1.00 0.00 H new HETATM 0 H3 FUC A 4 -0.017 -3.708 -6.477 1.00 0.00 H new HETATM 0 H2 FUC A 4 -0.061 -5.956 -4.424 1.00 0.00 H new