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 180:sc= 0 USER MOD Single : A 2 GAL O3 : rot 89:sc= 0.0036 USER MOD Single : A 2 GAL O4 : rot -160:sc= 0.00103 USER MOD Single : A 2 GAL O6 : rot 180:sc= 0 USER MOD Single : A 3 FUC O2 : rot 21:sc= 0.047 USER MOD Single : A 3 FUC O3 : rot -98:sc= 0.00454 USER MOD Single : A 3 FUC O4 : rot 170:sc= 0.00541 USER MOD Single : A 4 FUC O2 : rot 24:sc= 0.0359 USER MOD Single : A 4 FUC O3 : rot -87:sc= 0.00383 USER MOD Single : A 4 FUC O4 : rot 170:sc= 0.00192 USER MOD ----------------------------------------------------------------- HETATM 1 C2 BGC A 1 -3.636 -2.512 -3.083 1.00 0.00 C HETATM 2 C3 BGC A 1 -2.189 -2.083 -3.381 1.00 0.00 C HETATM 3 C4 BGC A 1 -2.143 -0.660 -3.952 1.00 0.00 C HETATM 4 C5 BGC A 1 -2.855 0.325 -3.016 1.00 0.00 C HETATM 5 C6 BGC A 1 -2.863 1.764 -3.559 1.00 0.00 C HETATM 6 C1 BGC A 1 -4.361 -1.460 -2.209 1.00 0.00 C HETATM 7 O1 BGC A 1 -5.747 -1.806 -2.107 1.00 0.00 O HETATM 8 O2 BGC A 1 -3.633 -3.792 -2.389 1.00 0.00 O HETATM 9 O3 BGC A 1 -1.594 -2.999 -4.384 1.00 0.00 O HETATM 10 O4 BGC A 1 -0.730 -0.249 -4.072 1.00 0.00 O HETATM 11 O5 BGC A 1 -4.249 -0.137 -2.824 1.00 0.00 O HETATM 12 O6 BGC A 1 -3.479 2.647 -2.597 1.00 0.00 O HETATM 0 H6C2 BGC A 1 -1.844 2.090 -3.765 1.00 0.00 H new HETATM 0 H6C1 BGC A 1 -3.407 1.803 -4.503 1.00 0.00 H new HETATM 0 HB BGC A 1 -4.555 -4.063 -2.199 1.00 0.00 H new HETATM 0 HA BGC A 1 -6.210 -1.143 -1.553 1.00 0.00 H new HETATM 0 H6 BGC A 1 -3.480 3.562 -2.947 1.00 0.00 H new HETATM 0 H5 BGC A 1 -2.309 0.346 -2.073 1.00 0.00 H new HETATM 0 H4 BGC A 1 -2.641 -0.652 -4.922 1.00 0.00 H new HETATM 0 H3 BGC A 1 -1.631 -2.117 -2.445 1.00 0.00 H new HETATM 0 H2 BGC A 1 -4.167 -2.601 -4.031 1.00 0.00 H new HETATM 0 H1 BGC A 1 -3.903 -1.442 -1.220 1.00 0.00 H new HETATM 23 C1 GAL A 2 -0.353 0.291 -5.385 1.00 0.00 C HETATM 24 C2 GAL A 2 1.061 0.897 -5.277 1.00 0.00 C HETATM 25 C3 GAL A 2 1.592 1.285 -6.668 1.00 0.00 C HETATM 26 C4 GAL A 2 1.542 0.097 -7.643 1.00 0.00 C HETATM 27 C5 GAL A 2 0.097 -0.413 -7.747 1.00 0.00 C HETATM 28 C6 GAL A 2 -0.042 -1.611 -8.699 1.00 0.00 C HETATM 29 O2 GAL A 2 0.992 2.116 -4.433 1.00 0.00 O HETATM 30 O3 GAL A 2 2.961 1.775 -6.589 1.00 0.00 O HETATM 31 O4 GAL A 2 2.398 -0.967 -7.156 1.00 0.00 O HETATM 32 O5 GAL A 2 -0.382 -0.783 -6.394 1.00 0.00 O HETATM 33 O6 GAL A 2 -1.438 -1.958 -8.845 1.00 0.00 O HETATM 0 HO6 GAL A 2 -1.523 -2.721 -9.454 1.00 0.00 H new HETATM 0 HO4 GAL A 2 2.621 -1.571 -7.894 1.00 0.00 H new HETATM 0 HO3 GAL A 2 3.583 1.023 -6.674 1.00 0.00 H new HETATM 0 H62 GAL A 2 0.386 -1.367 -9.671 1.00 0.00 H new HETATM 0 H61 GAL A 2 0.516 -2.463 -8.311 1.00 0.00 H new HETATM 0 H5 GAL A 2 -0.511 0.391 -8.163 1.00 0.00 H new HETATM 0 H4 GAL A 2 1.888 0.417 -8.626 1.00 0.00 H new HETATM 0 H3 GAL A 2 0.944 2.078 -7.042 1.00 0.00 H new HETATM 0 H2 GAL A 2 1.732 0.159 -4.837 1.00 0.00 H new HETATM 44 C1 FUC A 3 2.055 2.174 -3.412 1.00 0.00 C HETATM 45 C2 FUC A 3 2.144 3.594 -2.795 1.00 0.00 C HETATM 46 C3 FUC A 3 0.948 3.878 -1.854 1.00 0.00 C HETATM 47 C4 FUC A 3 0.780 2.755 -0.811 1.00 0.00 C HETATM 48 C5 FUC A 3 0.638 1.403 -1.536 1.00 0.00 C HETATM 49 C6 FUC A 3 0.437 0.200 -0.619 1.00 0.00 C HETATM 50 O2 FUC A 3 2.178 4.591 -3.867 1.00 0.00 O HETATM 51 O3 FUC A 3 1.089 5.159 -1.162 1.00 0.00 O HETATM 52 O4 FUC A 3 1.936 2.724 0.071 1.00 0.00 O HETATM 53 O5 FUC A 3 1.824 1.152 -2.378 1.00 0.00 O HETATM 0 HO4 FUC A 3 1.756 2.124 0.825 1.00 0.00 H new HETATM 0 HO3 FUC A 3 1.447 5.007 -0.262 1.00 0.00 H new HETATM 0 HO2 FUC A 3 1.815 4.200 -4.689 1.00 0.00 H new HETATM 0 H63 FUC A 3 1.291 0.107 0.052 1.00 0.00 H new HETATM 0 H62 FUC A 3 -0.471 0.337 -0.033 1.00 0.00 H new HETATM 0 H61 FUC A 3 0.347 -0.705 -1.220 1.00 0.00 H new HETATM 0 H5 FUC A 3 -0.270 1.499 -2.131 1.00 0.00 H new HETATM 0 H4 FUC A 3 -0.114 2.943 -0.216 1.00 0.00 H new HETATM 0 H3 FUC A 3 0.061 3.920 -2.486 1.00 0.00 H new HETATM 0 H2 FUC A 3 3.058 3.652 -2.204 1.00 0.00 H new HETATM 65 C1 FUC A 4 -0.765 -4.078 -3.818 1.00 0.00 C HETATM 66 C2 FUC A 4 -0.434 -5.126 -4.914 1.00 0.00 C HETATM 67 C3 FUC A 4 0.539 -4.519 -5.943 1.00 0.00 C HETATM 68 C4 FUC A 4 1.815 -3.995 -5.262 1.00 0.00 C HETATM 69 C5 FUC A 4 1.440 -2.952 -4.192 1.00 0.00 C HETATM 70 C6 FUC A 4 2.626 -2.391 -3.410 1.00 0.00 C HETATM 71 O2 FUC A 4 -1.656 -5.543 -5.600 1.00 0.00 O HETATM 72 O3 FUC A 4 0.903 -5.498 -6.964 1.00 0.00 O HETATM 73 O4 FUC A 4 2.529 -5.105 -4.652 1.00 0.00 O HETATM 74 O5 FUC A 4 0.472 -3.525 -3.225 1.00 0.00 O HETATM 0 HO4 FUC A 4 3.415 -4.803 -4.360 1.00 0.00 H new HETATM 0 HO3 FUC A 4 1.675 -6.019 -6.658 1.00 0.00 H new HETATM 0 HO2 FUC A 4 -2.338 -4.845 -5.507 1.00 0.00 H new HETATM 0 H63 FUC A 4 3.139 -3.203 -2.894 1.00 0.00 H new HETATM 0 H62 FUC A 4 3.318 -1.904 -4.098 1.00 0.00 H new HETATM 0 H61 FUC A 4 2.269 -1.665 -2.679 1.00 0.00 H new HETATM 0 H5 FUC A 4 1.003 -2.124 -4.750 1.00 0.00 H new HETATM 0 H4 FUC A 4 2.458 -3.523 -6.004 1.00 0.00 H new HETATM 0 H3 FUC A 4 0.023 -3.684 -6.418 1.00 0.00 H new HETATM 0 H2 FUC A 4 0.027 -5.992 -4.438 1.00 0.00 H new