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+ -165:sc= -0.711 (180deg=-0.852) USER MOD Single : A 9 THR OG1 : rot -29:sc= 0.558 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.587 -5.748 3.725 1.00 0.00 N ATOM 2 CA CYS A 1 4.141 -5.661 3.830 1.00 0.00 C ATOM 3 C CYS A 1 3.607 -4.981 2.569 1.00 0.00 C ATOM 4 O CYS A 1 3.035 -3.895 2.639 1.00 0.00 O ATOM 5 CB CYS A 1 3.709 -4.927 5.102 1.00 0.00 C ATOM 6 SG CYS A 1 2.076 -5.425 5.759 1.00 0.00 S ATOM 0 H1 CYS A 1 5.970 -6.209 4.575 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.841 -6.306 2.885 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.987 -4.792 3.640 1.00 0.00 H new ATOM 0 HA CYS A 1 3.719 -6.663 3.907 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.461 -5.093 5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.692 -3.856 4.899 1.00 0.00 H new ATOM 12 N LYS A 2 3.813 -5.648 1.442 1.00 0.00 N ATOM 13 CA LYS A 2 3.361 -5.122 0.167 1.00 0.00 C ATOM 14 C LYS A 2 4.266 -3.963 -0.254 1.00 0.00 C ATOM 15 O LYS A 2 5.095 -3.503 0.530 1.00 0.00 O ATOM 16 CB LYS A 2 1.879 -4.749 0.237 1.00 0.00 C ATOM 17 CG LYS A 2 1.040 -5.660 -0.662 1.00 0.00 C ATOM 18 CD LYS A 2 1.407 -5.466 -2.135 1.00 0.00 C ATOM 19 CE LYS A 2 1.011 -4.069 -2.618 1.00 0.00 C ATOM 20 NZ LYS A 2 1.390 -3.885 -4.036 1.00 0.00 N ATOM 0 H LYS A 2 4.288 -6.549 1.387 1.00 0.00 H new ATOM 0 HA LYS A 2 3.439 -5.885 -0.608 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.529 -4.826 1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.747 -3.711 -0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.197 -6.701 -0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.019 -5.446 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.479 -5.611 -2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.905 -6.220 -2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.064 -3.928 -2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.500 -3.313 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.353 -2.874 -4.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.355 -4.242 -4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.728 -4.410 -4.643 1.00 0.00 H new ATOM 33 N PHE A 3 4.078 -3.524 -1.489 1.00 0.00 N ATOM 34 CA PHE A 3 4.869 -2.428 -2.022 1.00 0.00 C ATOM 35 C PHE A 3 5.077 -1.338 -0.967 1.00 0.00 C ATOM 36 O PHE A 3 6.171 -1.198 -0.424 1.00 0.00 O ATOM 37 CB PHE A 3 4.083 -1.840 -3.196 1.00 0.00 C ATOM 38 CG PHE A 3 4.807 -1.940 -4.541 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.132 -3.160 -5.048 1.00 0.00 C ATOM 40 CD2 PHE A 3 5.123 -0.810 -5.228 1.00 0.00 C ATOM 41 CE1 PHE A 3 5.803 -3.252 -6.297 1.00 0.00 C ATOM 42 CE2 PHE A 3 5.793 -0.904 -6.477 1.00 0.00 C ATOM 43 CZ PHE A 3 6.118 -2.123 -6.985 1.00 0.00 C ATOM 0 H PHE A 3 3.389 -3.907 -2.136 1.00 0.00 H new ATOM 0 HA PHE A 3 5.850 -2.791 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.124 -2.353 -3.272 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.868 -0.792 -2.988 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.880 -4.057 -4.502 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.865 0.158 -4.825 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.063 -4.220 -6.700 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.044 -0.007 -7.023 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.626 -2.194 -7.935 1.00 0.00 H new ATOM 53 N ALA A 4 4.010 -0.596 -0.710 1.00 0.00 N ATOM 54 CA ALA A 4 4.062 0.476 0.268 1.00 0.00 C ATOM 55 C ALA A 4 2.880 1.421 0.047 1.00 0.00 C ATOM 56 O ALA A 4 2.656 1.890 -1.066 1.00 0.00 O ATOM 57 CB ALA A 4 5.410 1.194 0.168 1.00 0.00 C ATOM 0 H ALA A 4 3.104 -0.717 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 4 3.980 0.077 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.449 1.999 0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.215 0.485 0.363 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.527 1.610 -0.833 1.00 0.00 H new ATOM 156 N THR A 9 -2.616 -0.831 -1.953 1.00 0.00 N ATOM 157 CA THR A 9 -1.824 -1.866 -1.306 1.00 0.00 C ATOM 158 C THR A 9 -2.735 -2.851 -0.569 1.00 0.00 C ATOM 159 O THR A 9 -3.711 -2.446 0.060 1.00 0.00 O ATOM 160 CB THR A 9 -0.806 -1.180 -0.393 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.585 -0.264 0.372 1.00 0.00 O ATOM 162 CG2 THR A 9 0.167 -0.288 -1.167 1.00 0.00 C ATOM 0 HA THR A 9 -1.277 -2.462 -2.037 1.00 0.00 H new ATOM 0 HB THR A 9 -0.246 -1.936 0.157 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.360 0.025 -0.154 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.868 0.175 -0.472 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.717 -0.891 -1.890 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.390 0.488 -1.692 1.00 0.00 H new ATOM 170 N SER A 10 -2.381 -4.122 -0.670 1.00 0.00 N ATOM 171 CA SER A 10 -3.153 -5.168 -0.020 1.00 0.00 C ATOM 172 C SER A 10 -3.035 -5.036 1.501 1.00 0.00 C ATOM 173 O SER A 10 -4.044 -4.950 2.199 1.00 0.00 O ATOM 174 CB SER A 10 -2.691 -6.564 -0.508 1.00 0.00 C ATOM 175 OG SER A 10 -3.637 -7.597 -0.213 1.00 0.00 O ATOM 0 H SER A 10 -1.570 -4.453 -1.192 1.00 0.00 H new ATOM 0 HA SER A 10 -4.204 -5.058 -0.288 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.522 -6.530 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.736 -6.809 -0.043 1.00 0.00 H new ATOM 0 HG SER A 10 -3.298 -8.455 -0.543 1.00 0.00 H new ATOM 181 N CYS A 11 -1.796 -5.027 1.968 1.00 0.00 N ATOM 182 CA CYS A 11 -1.535 -4.908 3.392 1.00 0.00 C ATOM 183 C CYS A 11 -2.470 -3.840 3.964 1.00 0.00 C ATOM 184 O CYS A 11 -3.470 -4.198 4.749 1.00 0.00 O ATOM 185 CB CYS A 11 -0.065 -4.587 3.671 1.00 0.00 C ATOM 186 SG CYS A 11 0.940 -6.014 4.224 1.00 0.00 S ATOM 0 H CYS A 11 -0.962 -5.100 1.386 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.731 -5.862 3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.381 -4.176 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.016 -3.809 4.433 1.00 0.00 H new