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 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 18:sc= 0.0176 USER MOD Single : A 2 NGA O6 : rot 180:sc= 0 USER MOD Single : A 3 GC1 O2 : rot 180:sc= 0 USER MOD Single : A 3 GC1 O3 : rot 138:sc= 0.281 USER MOD Single : A 3 GC1 O6A : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 BDP A 1 -14.553 4.236 3.954 0.34 0.34 C HETATM 2 C2 BDP A 1 -15.313 4.303 5.294 0.17 0.17 C HETATM 3 C3 BDP A 1 -16.566 3.406 5.227 0.17 0.17 C HETATM 4 C4 BDP A 1 -17.393 3.728 3.969 0.17 0.17 C HETATM 5 C5 BDP A 1 -16.491 3.670 2.726 0.31 0.31 C HETATM 6 C6 BDP A 1 -17.290 4.034 1.468 0.15 0.15 C HETATM 7 O2 BDP A 1 -14.480 3.792 6.345 1.00 -0.54 O HETATM 8 O3 BDP A 1 -17.387 3.674 6.367 1.00 -0.54 O HETATM 9 O4 BDP A 1 -18.424 2.747 3.814 1.00 -0.54 O HETATM 10 O5 BDP A 1 -15.430 4.609 2.899 1.00 -0.34 O HETATM 11 O6A BDP A 1 -17.552 3.023 0.619 1.00 -0.12 O HETATM 12 O1 BDP A 1 -13.541 5.241 3.961 1.00 -0.34 O HETATM 13 O6B BDP A 1 -17.660 5.162 1.217 1.00 -0.32 O HETATM 0 HD BDP A 1 -19.130 3.103 3.235 1.00 -0.54 H new HETATM 0 HC BDP A 1 -18.188 3.110 6.333 1.00 -0.54 H new HETATM 0 HB BDP A 1 -14.963 3.836 7.196 1.00 -0.54 H new HETATM 0 H5 BDP A 1 -16.097 2.661 2.607 0.31 0.31 H new HETATM 0 H4 BDP A 1 -17.824 4.723 4.076 0.17 0.17 H new HETATM 0 H3 BDP A 1 -16.248 2.364 5.202 0.17 0.17 H new HETATM 0 H2 BDP A 1 -15.589 5.340 5.484 0.17 0.17 H new HETATM 0 H1 BDP A 1 -14.155 3.230 3.823 0.34 0.34 H new HETATM 19 C1 NGA A 2 -10.088 4.598 2.624 0.34 0.34 C HETATM 20 C2 NGA A 2 -11.248 4.555 3.642 0.24 0.24 C HETATM 21 C3 NGA A 2 -12.537 5.046 2.951 0.17 0.17 C HETATM 22 C4 NGA A 2 -12.294 6.409 2.274 0.17 0.17 C HETATM 23 C5 NGA A 2 -11.064 6.336 1.354 0.17 0.17 C HETATM 24 C6 NGA A 2 -10.729 7.714 0.759 0.17 0.17 C HETATM 25 C7 NGA A 2 -11.188 2.949 5.562 0.07 0.07 C HETATM 26 C8 NGA A 2 -11.428 1.511 5.997 0.14 0.14 C HETATM 27 N2 NGA A 2 -11.422 3.211 4.221 1.00 -0.45 N HETATM 28 O1 NGA A 2 -8.868 4.301 3.302 1.00 -0.34 O HETATM 29 O4 NGA A 2 -13.419 6.734 1.455 1.00 -0.54 O HETATM 30 O5 NGA A 2 -9.949 5.929 2.145 1.00 -0.34 O HETATM 31 O6 NGA A 2 -9.693 7.615 -0.213 1.00 -0.54 O HETATM 32 O7 NGA A 2 -10.823 3.797 6.342 1.00 -0.32 O HETATM 0 HO6 NGA A 2 -9.500 8.504 -0.577 1.00 -0.54 H new HETATM 0 HO4 NGA A 2 -14.187 6.186 1.721 1.00 -0.54 H new HETATM 0 HN2 NGA A 2 -11.725 2.448 3.615 1.00 -0.45 H new HETATM 0 H83 NGA A 2 -12.467 1.242 5.807 0.14 0.14 H new HETATM 0 H82 NGA A 2 -10.773 0.846 5.434 0.14 0.14 H new HETATM 0 H81 NGA A 2 -11.217 1.413 7.062 0.14 0.14 H new HETATM 0 H62 NGA A 2 -11.621 8.143 0.302 0.17 0.17 H new HETATM 0 H61 NGA A 2 -10.421 8.392 1.555 0.17 0.17 H new HETATM 0 H5 NGA A 2 -11.275 5.639 0.543 0.17 0.17 H new HETATM 0 H4 NGA A 2 -12.140 7.157 3.052 0.17 0.17 H new HETATM 0 H2 NGA A 2 -11.012 5.216 4.476 0.24 0.24 H new HETATM 0 H1 NGA A 2 -10.291 3.891 1.819 0.34 0.34 H new HETATM 44 C1 GC1 A 3 -5.037 3.144 2.241 0.17 0.17 C HETATM 45 C2 GC1 A 3 -5.314 4.645 2.108 0.17 0.17 C HETATM 46 C3 GC1 A 3 -6.606 5.008 2.865 0.17 0.17 C HETATM 47 C4 GC1 A 3 -7.751 4.076 2.422 0.17 0.17 C HETATM 48 C5 GC1 A 3 -7.314 2.609 2.575 0.31 0.31 C HETATM 49 C6 GC1 A 3 -8.425 1.660 2.107 0.15 0.15 C HETATM 50 O2 GC1 A 3 -4.204 5.340 2.681 1.00 -0.54 O HETATM 51 O3 GC1 A 3 -6.942 6.356 2.522 1.00 -0.54 O HETATM 52 O5 GC1 A 3 -6.152 2.397 1.769 1.00 -0.34 O HETATM 53 O6A GC1 A 3 -9.004 0.908 3.061 1.00 -0.12 O HETATM 54 O6B GC1 A 3 -8.774 1.565 0.950 1.00 -0.32 O HETATM 0 HO6A GC1 A 3 -9.834 0.521 2.713 1.00 -0.12 H new HETATM 0 HO3 GC1 A 3 -7.908 6.424 2.372 1.00 -0.54 H new HETATM 0 HO2 GC1 A 3 -4.351 6.306 2.610 1.00 -0.54 H new HETATM 0 H5 GC1 A 3 -7.102 2.406 3.625 0.31 0.31 H new HETATM 0 H3 GC1 A 3 -6.459 4.901 3.940 0.17 0.17 H new HETATM 0 H2 GC1 A 3 -5.441 4.921 1.061 0.17 0.17 H new HETATM 0 H11 GC1 A 3 -4.145 2.879 1.673 0.17 0.17 H new HETATM 0 H1 GC1 A 3 -4.837 2.894 3.283 0.17 0.17 H new