USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 47 hydrogens (0 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= -0.109 (180deg=-0.276) USER MOD Single : A 9 THR OG1 : rot -20:sc= 0.72 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.879 -5.535 3.620 1.00 0.00 N ATOM 2 CA CYS A 1 4.437 -5.541 3.815 1.00 0.00 C ATOM 3 C CYS A 1 3.786 -4.880 2.600 1.00 0.00 C ATOM 4 O CYS A 1 3.177 -3.818 2.717 1.00 0.00 O ATOM 5 CB CYS A 1 4.041 -4.853 5.121 1.00 0.00 C ATOM 6 SG CYS A 1 2.503 -5.487 5.888 1.00 0.00 S ATOM 0 H1 CYS A 1 6.342 -5.981 4.437 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.115 -6.065 2.757 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.213 -4.554 3.526 1.00 0.00 H new ATOM 0 HA CYS A 1 4.083 -6.568 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.858 -4.962 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.923 -3.786 4.932 1.00 0.00 H new ATOM 12 N LYS A 2 3.939 -5.535 1.457 1.00 0.00 N ATOM 13 CA LYS A 2 3.372 -5.023 0.221 1.00 0.00 C ATOM 14 C LYS A 2 4.225 -3.857 -0.281 1.00 0.00 C ATOM 15 O LYS A 2 5.088 -3.358 0.440 1.00 0.00 O ATOM 16 CB LYS A 2 1.895 -4.669 0.412 1.00 0.00 C ATOM 17 CG LYS A 2 0.998 -5.603 -0.400 1.00 0.00 C ATOM 18 CD LYS A 2 1.225 -5.414 -1.902 1.00 0.00 C ATOM 19 CE LYS A 2 0.775 -4.023 -2.354 1.00 0.00 C ATOM 20 NZ LYS A 2 0.845 -3.910 -3.827 1.00 0.00 N ATOM 0 H LYS A 2 4.447 -6.414 1.362 1.00 0.00 H new ATOM 0 HA LYS A 2 3.392 -5.790 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.635 -4.737 1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.722 -3.637 0.107 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.202 -6.638 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.047 -5.409 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.281 -5.552 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.675 -6.176 -2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.245 -3.837 -2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.407 -3.263 -1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.957 -2.911 -4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.657 -4.456 -4.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.031 -4.284 -4.246 1.00 0.00 H new ATOM 33 N PHE A 3 3.952 -3.452 -1.513 1.00 0.00 N ATOM 34 CA PHE A 3 4.682 -2.352 -2.119 1.00 0.00 C ATOM 35 C PHE A 3 4.977 -1.257 -1.092 1.00 0.00 C ATOM 36 O PHE A 3 6.117 -1.098 -0.658 1.00 0.00 O ATOM 37 CB PHE A 3 3.790 -1.777 -3.220 1.00 0.00 C ATOM 38 CG PHE A 3 4.400 -1.857 -4.621 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.514 -1.135 -4.921 1.00 0.00 C ATOM 40 CD2 PHE A 3 3.828 -2.648 -5.567 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.079 -1.209 -6.221 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.392 -2.723 -6.868 1.00 0.00 C ATOM 43 CZ PHE A 3 5.506 -2.002 -7.167 1.00 0.00 C ATOM 0 H PHE A 3 3.235 -3.867 -2.108 1.00 0.00 H new ATOM 0 HA PHE A 3 5.634 -2.709 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.839 -2.310 -3.218 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.572 -0.734 -2.989 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.968 -0.506 -4.170 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.943 -3.220 -5.329 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.963 -0.636 -6.459 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.937 -3.352 -7.619 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.936 -2.059 -8.156 1.00 0.00 H new ATOM 53 N ALA A 4 3.928 -0.530 -0.732 1.00 0.00 N ATOM 54 CA ALA A 4 4.060 0.544 0.237 1.00 0.00 C ATOM 55 C ALA A 4 2.820 1.436 0.172 1.00 0.00 C ATOM 56 O ALA A 4 2.505 1.995 -0.878 1.00 0.00 O ATOM 57 CB ALA A 4 5.352 1.319 -0.035 1.00 0.00 C ATOM 0 H ALA A 4 2.984 -0.664 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 4 4.126 0.145 1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.452 2.125 0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.205 0.646 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.320 1.738 -1.041 1.00 0.00 H new ATOM 156 N THR A 9 -2.705 -0.829 -2.316 1.00 0.00 N ATOM 157 CA THR A 9 -2.002 -2.000 -1.819 1.00 0.00 C ATOM 158 C THR A 9 -2.965 -2.922 -1.070 1.00 0.00 C ATOM 159 O THR A 9 -4.181 -2.752 -1.150 1.00 0.00 O ATOM 160 CB THR A 9 -0.830 -1.519 -0.962 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.379 -0.461 -0.182 1.00 0.00 O ATOM 162 CG2 THR A 9 0.264 -0.842 -1.790 1.00 0.00 C ATOM 0 HA THR A 9 -1.601 -2.598 -2.637 1.00 0.00 H new ATOM 0 HB THR A 9 -0.405 -2.366 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.199 -0.133 -0.606 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.071 -0.520 -1.132 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.653 -1.547 -2.524 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.152 0.024 -2.304 1.00 0.00 H new ATOM 170 N SER A 10 -2.385 -3.878 -0.360 1.00 0.00 N ATOM 171 CA SER A 10 -3.177 -4.828 0.404 1.00 0.00 C ATOM 172 C SER A 10 -2.950 -4.615 1.901 1.00 0.00 C ATOM 173 O SER A 10 -3.867 -4.224 2.622 1.00 0.00 O ATOM 174 CB SER A 10 -2.840 -6.279 -0.023 1.00 0.00 C ATOM 175 OG SER A 10 -3.881 -7.210 0.295 1.00 0.00 O ATOM 0 H SER A 10 -1.376 -4.016 -0.297 1.00 0.00 H new ATOM 0 HA SER A 10 -4.234 -4.661 0.197 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.654 -6.302 -1.097 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.918 -6.592 0.467 1.00 0.00 H new ATOM 0 HG SER A 10 -3.618 -8.108 0.003 1.00 0.00 H new ATOM 181 N CYS A 11 -1.724 -4.881 2.325 1.00 0.00 N ATOM 182 CA CYS A 11 -1.365 -4.723 3.725 1.00 0.00 C ATOM 183 C CYS A 11 -1.474 -3.241 4.084 1.00 0.00 C ATOM 184 O CYS A 11 -0.802 -2.346 3.382 1.00 0.00 O ATOM 185 CB CYS A 11 0.030 -5.281 4.016 1.00 0.00 C ATOM 186 SG CYS A 11 0.962 -4.382 5.310 1.00 0.00 S ATOM 0 H CYS A 11 -0.966 -5.205 1.724 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.051 -5.297 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.067 -6.324 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.611 -5.267 3.094 1.00 0.00 H new