USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 hydrogens (6 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 DAL HB1 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= -1.15 (180deg=-1.61) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.151 3.538 3.488 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.336 4.140 4.580 1.00 0.00 C HETATM 3 CB DAL A 1 9.989 5.446 5.036 1.00 0.00 C HETATM 4 C DAL A 1 9.254 3.160 5.750 1.00 0.00 C HETATM 5 O DAL A 1 10.079 3.200 6.663 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.995 5.241 5.402 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.042 6.139 4.196 1.00 0.00 H new HETATM 0 HA DAL A 1 8.329 4.350 4.218 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.862 2.658 3.062 1.00 0.00 H new HETATM 0 H DAL A 1 10.998 4.006 3.167 1.00 0.00 H new ATOM 12 N PRO A 2 8.281 2.284 5.733 1.00 0.00 N ATOM 13 CA PRO A 2 7.271 2.209 4.647 1.00 0.00 C ATOM 14 C PRO A 2 6.122 3.187 4.864 1.00 0.00 C ATOM 15 O PRO A 2 5.747 3.924 3.952 1.00 0.00 O ATOM 16 CB PRO A 2 6.796 0.759 4.719 1.00 0.00 C ATOM 17 CG PRO A 2 6.933 0.377 6.158 1.00 0.00 C ATOM 18 CD PRO A 2 8.042 1.256 6.757 1.00 0.00 C ATOM 0 HA PRO A 2 7.678 2.481 3.673 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.764 0.665 4.382 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.399 0.114 4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.993 0.529 6.688 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.185 -0.679 6.254 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.731 1.700 7.702 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.944 0.677 6.958 1.00 0.00 H new ATOM 26 N GLY A 3 5.576 3.210 6.077 1.00 0.00 N ATOM 27 CA GLY A 3 4.488 4.129 6.373 1.00 0.00 C ATOM 28 C GLY A 3 4.756 5.462 5.679 1.00 0.00 C ATOM 29 O GLY A 3 3.857 6.052 5.078 1.00 0.00 O ATOM 0 H GLY A 3 5.863 2.615 6.854 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.540 3.712 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.403 4.276 7.450 1.00 0.00 H new ATOM 33 N CYS A 4 6.008 5.928 5.758 1.00 0.00 N ATOM 34 CA CYS A 4 6.390 7.180 5.128 1.00 0.00 C ATOM 35 C CYS A 4 5.539 7.442 3.890 1.00 0.00 C ATOM 36 O CYS A 4 5.251 6.529 3.117 1.00 0.00 O ATOM 37 CB CYS A 4 7.870 7.132 4.735 1.00 0.00 C ATOM 38 SG CYS A 4 8.827 6.371 6.073 1.00 0.00 S ATOM 0 H CYS A 4 6.764 5.454 6.251 1.00 0.00 H new ATOM 0 HA CYS A 4 6.227 7.989 5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.994 6.561 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.238 8.139 4.538 1.00 0.00 H new ATOM 43 N LYS A 5 5.139 8.698 3.709 1.00 0.00 N ATOM 44 CA LYS A 5 4.320 9.069 2.560 1.00 0.00 C ATOM 45 C LYS A 5 5.076 8.822 1.259 1.00 0.00 C ATOM 46 O LYS A 5 5.571 9.782 0.693 1.00 0.00 O ATOM 47 CB LYS A 5 3.932 10.546 2.653 1.00 0.00 C ATOM 48 CG LYS A 5 5.038 11.322 3.370 1.00 0.00 C ATOM 49 CD LYS A 5 4.687 11.460 4.853 1.00 0.00 C ATOM 50 CE LYS A 5 3.934 12.774 5.079 1.00 0.00 C ATOM 51 NZ LYS A 5 2.650 12.747 4.323 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 5.150 7.675 0.850 1.00 0.00 O ATOM 0 H LYS A 5 5.366 9.469 4.337 1.00 0.00 H new ATOM 0 HA LYS A 5 3.420 8.454 2.565 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.775 10.955 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.991 10.652 3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.991 10.805 3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.155 12.308 2.920 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.074 10.617 5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.595 11.440 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.740 12.916 6.142 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.544 13.616 4.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.049 13.538 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.844 12.835 3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.159 11.848 4.505 1.00 0.00 H new TER 66 LYS A 5