USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 22 hydrogens (22 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 NoAdj-H: A 1 BDP H6B : A 1 BDP O6B : A 1 BDP C6 :(short bond) USER MOD Set 1.1: A 2 NGA O6 : rot 180:sc= 0 USER MOD Set 1.2: A 3 GC1 O3 : rot -129:sc= -0.192 USER MOD Single : A 1 BDP O2 : rot 180:sc= 0 USER MOD Single : A 1 BDP O3 : rot 180:sc= 0 USER MOD Single : A 1 BDP O4 : rot 160:sc= 0 USER MOD Single : A 2 NGA O4 : rot -35:sc= 0.0207 USER MOD Single : A 3 GC1 O2 : rot 180:sc= 0 USER MOD Single : A 3 GC1 O6A : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 BDP A 1 -14.568 4.771 2.935 0.34 0.34 C HETATM 2 C2 BDP A 1 -15.674 5.346 3.844 0.17 0.17 C HETATM 3 C3 BDP A 1 -16.999 4.602 3.586 0.17 0.17 C HETATM 4 C4 BDP A 1 -17.316 4.568 2.079 0.17 0.17 C HETATM 5 C5 BDP A 1 -16.106 4.017 1.308 0.31 0.31 C HETATM 6 C6 BDP A 1 -16.388 4.015 -0.200 0.15 0.15 C HETATM 7 O2 BDP A 1 -15.326 5.133 5.219 1.00 -0.54 O HETATM 8 O3 BDP A 1 -18.059 5.307 4.237 1.00 -0.54 O HETATM 9 O4 BDP A 1 -18.425 3.695 1.846 1.00 -0.54 O HETATM 10 O5 BDP A 1 -14.983 4.855 1.578 1.00 -0.34 O HETATM 11 O6A BDP A 1 -16.584 2.810 -0.765 1.00 -0.12 O HETATM 12 O1 BDP A 1 -13.429 5.623 3.022 1.00 -0.34 O HETATM 13 O6B BDP A 1 -16.416 5.025 -0.872 1.00 -0.32 O HETATM 0 HD BDP A 1 -18.831 3.906 0.979 1.00 -0.54 H new HETATM 0 HC BDP A 1 -18.907 4.842 4.078 1.00 -0.54 H new HETATM 0 HB BDP A 1 -16.029 5.500 5.795 1.00 -0.54 H new HETATM 0 H5 BDP A 1 -15.906 2.993 1.625 0.31 0.31 H new HETATM 0 H4 BDP A 1 -17.549 5.579 1.744 0.17 0.17 H new HETATM 0 H3 BDP A 1 -16.906 3.584 3.965 0.17 0.17 H new HETATM 0 H2 BDP A 1 -15.780 6.410 3.630 0.17 0.17 H new HETATM 0 H1 BDP A 1 -14.359 3.745 3.238 0.34 0.34 H new HETATM 19 C1 NGA A 2 -9.946 4.181 2.868 0.34 0.34 C HETATM 20 C2 NGA A 2 -11.235 4.684 3.558 0.24 0.24 C HETATM 21 C3 NGA A 2 -12.245 5.041 2.454 0.17 0.17 C HETATM 22 C4 NGA A 2 -11.630 6.061 1.480 0.17 0.17 C HETATM 23 C5 NGA A 2 -10.313 5.495 0.917 0.17 0.17 C HETATM 24 C6 NGA A 2 -9.611 6.512 0.002 0.17 0.17 C HETATM 25 C7 NGA A 2 -12.086 3.981 5.806 0.07 0.07 C HETATM 26 C8 NGA A 2 -12.643 2.825 6.624 0.14 0.14 C HETATM 27 N2 NGA A 2 -11.783 3.679 4.488 1.00 -0.45 N HETATM 28 O1 NGA A 2 -8.953 3.989 3.877 1.00 -0.34 O HETATM 29 O4 NGA A 2 -11.342 7.291 2.148 1.00 -0.54 O HETATM 30 O5 NGA A 2 -9.436 5.191 2.006 1.00 -0.34 O HETATM 31 O6 NGA A 2 -8.577 5.875 -0.741 1.00 -0.54 O HETATM 32 O7 NGA A 2 -11.926 5.080 6.282 1.00 -0.32 O HETATM 0 HO6 NGA A 2 -8.138 6.532 -1.321 1.00 -0.54 H new HETATM 0 HO4 NGA A 2 -12.023 7.459 2.833 1.00 -0.54 H new HETATM 0 HN2 NGA A 2 -11.944 2.730 4.150 1.00 -0.45 H new HETATM 0 H83 NGA A 2 -13.566 2.468 6.168 0.14 0.14 H new HETATM 0 H82 NGA A 2 -11.915 2.014 6.651 0.14 0.14 H new HETATM 0 H81 NGA A 2 -12.847 3.163 7.640 0.14 0.14 H new HETATM 0 H62 NGA A 2 -10.335 6.960 -0.679 0.17 0.17 H new HETATM 0 H61 NGA A 2 -9.193 7.322 0.600 0.17 0.17 H new HETATM 0 H5 NGA A 2 -10.547 4.603 0.336 0.17 0.17 H new HETATM 0 H4 NGA A 2 -12.346 6.246 0.679 0.17 0.17 H new HETATM 0 H2 NGA A 2 -11.014 5.563 4.163 0.24 0.24 H new HETATM 0 H1 NGA A 2 -10.169 3.269 2.315 0.34 0.34 H new HETATM 44 C1 GC1 A 3 -5.295 2.077 3.949 0.17 0.17 C HETATM 45 C2 GC1 A 3 -5.899 2.165 2.546 0.17 0.17 C HETATM 46 C3 GC1 A 3 -7.059 3.182 2.524 0.17 0.17 C HETATM 47 C4 GC1 A 3 -8.044 2.897 3.676 0.17 0.17 C HETATM 48 C5 GC1 A 3 -7.285 2.757 5.008 0.31 0.31 C HETATM 49 C6 GC1 A 3 -8.263 2.401 6.135 0.15 0.15 C HETATM 50 O2 GC1 A 3 -4.864 2.596 1.658 1.00 -0.54 O HETATM 51 O3 GC1 A 3 -7.749 2.999 1.280 1.00 -0.54 O HETATM 52 O5 GC1 A 3 -6.305 1.725 4.886 1.00 -0.34 O HETATM 53 O6A GC1 A 3 -8.520 3.375 7.027 1.00 -0.12 O HETATM 54 O6B GC1 A 3 -8.781 1.310 6.246 1.00 -0.32 O HETATM 0 HO6A GC1 A 3 -9.311 3.136 7.554 1.00 -0.12 H new HETATM 0 HO3 GC1 A 3 -7.849 3.864 0.831 1.00 -0.54 H new HETATM 0 HO2 GC1 A 3 -5.220 2.661 0.747 1.00 -0.54 H new HETATM 0 H5 GC1 A 3 -6.798 3.703 5.245 0.31 0.31 H new HETATM 0 H3 GC1 A 3 -6.675 4.196 2.635 0.17 0.17 H new HETATM 0 H2 GC1 A 3 -6.293 1.195 2.243 0.17 0.17 H new HETATM 0 H11 GC1 A 3 -4.496 1.335 3.965 0.17 0.17 H new HETATM 0 H1 GC1 A 3 -4.848 3.033 4.223 0.17 0.17 H new