USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc=-0.00535 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.683 -7.962 2.503 1.00 0.00 N ATOM 2 CA CYS A 1 1.394 -7.339 2.250 1.00 0.00 C ATOM 3 C CYS A 1 1.556 -5.825 2.400 1.00 0.00 C ATOM 4 O CYS A 1 0.894 -5.206 3.233 1.00 0.00 O ATOM 5 CB CYS A 1 0.308 -7.891 3.175 1.00 0.00 C ATOM 6 SG CYS A 1 -1.241 -6.916 3.210 1.00 0.00 S ATOM 0 H1 CYS A 1 2.595 -8.994 2.406 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.380 -7.608 1.817 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.997 -7.731 3.467 1.00 0.00 H new ATOM 0 HA CYS A 1 1.067 -7.570 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.072 -8.910 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.708 -7.948 4.188 1.00 0.00 H new ATOM 12 N LYS A 2 2.437 -5.272 1.581 1.00 0.00 N ATOM 13 CA LYS A 2 2.693 -3.841 1.612 1.00 0.00 C ATOM 14 C LYS A 2 3.807 -3.505 0.618 1.00 0.00 C ATOM 15 O LYS A 2 4.976 -3.798 0.869 1.00 0.00 O ATOM 16 CB LYS A 2 2.985 -3.380 3.041 1.00 0.00 C ATOM 17 CG LYS A 2 2.142 -2.156 3.406 1.00 0.00 C ATOM 18 CD LYS A 2 2.750 -0.878 2.826 1.00 0.00 C ATOM 19 CE LYS A 2 3.055 0.135 3.932 1.00 0.00 C ATOM 20 NZ LYS A 2 4.493 0.108 4.275 1.00 0.00 N ATOM 0 H LYS A 2 2.983 -5.788 0.891 1.00 0.00 H new ATOM 0 HA LYS A 2 1.807 -3.289 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.776 -4.191 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.044 -3.140 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.127 -2.284 3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.071 -2.069 4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.666 -1.119 2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.061 -0.438 2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.771 1.136 3.605 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.460 -0.092 4.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.684 0.801 5.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.753 -0.843 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.055 0.347 3.433 1.00 0.00 H new ATOM 33 N PHE A 3 3.406 -2.897 -0.488 1.00 0.00 N ATOM 34 CA PHE A 3 4.356 -2.518 -1.520 1.00 0.00 C ATOM 35 C PHE A 3 4.971 -1.149 -1.223 1.00 0.00 C ATOM 36 O PHE A 3 6.174 -1.043 -0.989 1.00 0.00 O ATOM 37 CB PHE A 3 3.579 -2.439 -2.835 1.00 0.00 C ATOM 38 CG PHE A 3 3.968 -3.515 -3.853 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.119 -3.389 -4.566 1.00 0.00 C ATOM 40 CD2 PHE A 3 3.164 -4.594 -4.043 1.00 0.00 C ATOM 41 CE1 PHE A 3 5.481 -4.385 -5.511 1.00 0.00 C ATOM 42 CE2 PHE A 3 3.526 -5.592 -4.987 1.00 0.00 C ATOM 43 CZ PHE A 3 4.677 -5.466 -5.701 1.00 0.00 C ATOM 0 H PHE A 3 2.436 -2.657 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 3 5.164 -3.248 -1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.513 -2.524 -2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.738 -1.457 -3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.758 -2.532 -4.414 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.250 -4.693 -3.476 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.394 -4.285 -6.079 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.888 -6.450 -5.138 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.953 -6.224 -6.419 1.00 0.00 H new ATOM 53 N ALA A 4 4.120 -0.136 -1.240 1.00 0.00 N ATOM 54 CA ALA A 4 4.563 1.222 -0.977 1.00 0.00 C ATOM 55 C ALA A 4 3.355 2.159 -0.972 1.00 0.00 C ATOM 56 O ALA A 4 3.039 2.775 -1.990 1.00 0.00 O ATOM 57 CB ALA A 4 5.613 1.627 -2.014 1.00 0.00 C ATOM 0 H ALA A 4 3.123 -0.228 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 4 5.032 1.288 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.945 2.646 -1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.465 0.949 -1.953 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.178 1.574 -3.012 1.00 0.00 H new ATOM 156 N THR A 9 -2.525 -1.538 -2.031 1.00 0.00 N ATOM 157 CA THR A 9 -1.584 -2.523 -1.522 1.00 0.00 C ATOM 158 C THR A 9 -2.173 -3.931 -1.634 1.00 0.00 C ATOM 159 O THR A 9 -3.155 -4.143 -2.343 1.00 0.00 O ATOM 160 CB THR A 9 -1.215 -2.130 -0.090 1.00 0.00 C ATOM 161 OG1 THR A 9 -2.269 -2.671 0.701 1.00 0.00 O ATOM 162 CG2 THR A 9 -1.308 -0.620 0.144 1.00 0.00 C ATOM 0 HA THR A 9 -0.669 -2.539 -2.115 1.00 0.00 H new ATOM 0 HB THR A 9 -0.203 -2.470 0.131 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.109 -2.464 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.036 -0.394 1.175 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.626 -0.104 -0.532 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.328 -0.285 -0.044 1.00 0.00 H new ATOM 170 N SER A 10 -1.547 -4.856 -0.921 1.00 0.00 N ATOM 171 CA SER A 10 -1.998 -6.238 -0.930 1.00 0.00 C ATOM 172 C SER A 10 -3.140 -6.424 0.071 1.00 0.00 C ATOM 173 O SER A 10 -4.099 -7.144 -0.200 1.00 0.00 O ATOM 174 CB SER A 10 -0.816 -7.195 -0.632 1.00 0.00 C ATOM 175 OG SER A 10 -1.036 -8.521 -1.123 1.00 0.00 O ATOM 0 H SER A 10 -0.732 -4.676 -0.334 1.00 0.00 H new ATOM 0 HA SER A 10 -2.378 -6.484 -1.922 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.092 -6.793 -1.081 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.650 -7.234 0.444 1.00 0.00 H new ATOM 0 HG SER A 10 -0.261 -9.081 -0.910 1.00 0.00 H new ATOM 181 N CYS A 11 -2.995 -5.763 1.212 1.00 0.00 N ATOM 182 CA CYS A 11 -4.003 -5.846 2.257 1.00 0.00 C ATOM 183 C CYS A 11 -3.550 -4.976 3.431 1.00 0.00 C ATOM 184 O CYS A 11 -2.335 -4.461 3.433 1.00 0.00 O ATOM 185 CB CYS A 11 -4.257 -7.294 2.684 1.00 0.00 C ATOM 186 SG CYS A 11 -2.782 -8.183 3.303 1.00 0.00 S ATOM 0 H CYS A 11 -2.196 -5.169 1.435 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.955 -5.476 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.020 -7.300 3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.664 -7.842 1.834 1.00 0.00 H new