USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -107:sc= 0.776 (180deg=-2.12!) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.996! (180deg=-1.89!) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.946 -2.063 -2.684 1.00 0.00 N ATOM 138 CA ALA A 9 -11.408 -0.822 -3.223 1.00 0.00 C ATOM 139 C ALA A 9 -10.337 -0.256 -2.296 1.00 0.00 C ATOM 140 O ALA A 9 -9.355 0.329 -2.750 1.00 0.00 O ATOM 141 CB ALA A 9 -12.529 0.204 -3.397 1.00 0.00 C ATOM 0 HA ALA A 9 -10.959 -1.035 -4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.116 1.129 -3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.279 -0.189 -4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.992 0.405 -2.431 1.00 0.00 H new ATOM 147 N GLY A 10 -10.533 -0.438 -0.994 1.00 0.00 N ATOM 148 CA GLY A 10 -9.576 0.058 -0.013 1.00 0.00 C ATOM 149 C GLY A 10 -8.222 -0.616 -0.190 1.00 0.00 C ATOM 150 O GLY A 10 -7.212 0.053 -0.406 1.00 0.00 O ATOM 0 H GLY A 10 -11.339 -0.921 -0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.467 1.137 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.951 -0.128 0.994 1.00 0.00 H new ATOM 154 N LYS A 11 -8.205 -1.941 -0.103 1.00 0.00 N ATOM 155 CA LYS A 11 -6.961 -2.684 -0.265 1.00 0.00 C ATOM 156 C LYS A 11 -6.220 -2.183 -1.497 1.00 0.00 C ATOM 157 O LYS A 11 -4.990 -2.174 -1.537 1.00 0.00 O ATOM 158 CB LYS A 11 -7.253 -4.179 -0.408 1.00 0.00 C ATOM 159 CG LYS A 11 -7.781 -4.728 0.920 1.00 0.00 C ATOM 160 CD LYS A 11 -7.776 -6.259 0.879 1.00 0.00 C ATOM 161 CE LYS A 11 -8.800 -6.749 -0.148 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.077 -8.195 0.081 1.00 0.00 N ATOM 0 H LYS A 11 -9.027 -2.517 0.077 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.340 -2.530 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.986 -4.343 -1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.347 -4.711 -0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.162 -4.374 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.792 -4.362 1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.782 -6.623 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.014 -6.660 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.721 -6.173 -0.063 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.420 -6.596 -1.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.773 -8.530 -0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.196 -8.738 -0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.456 -8.328 1.040 1.00 0.00 H new ATOM 176 N GLU A 12 -6.982 -1.753 -2.497 1.00 0.00 N ATOM 177 CA GLU A 12 -6.398 -1.237 -3.723 1.00 0.00 C ATOM 178 C GLU A 12 -5.928 0.197 -3.512 1.00 0.00 C ATOM 179 O GLU A 12 -5.021 0.670 -4.195 1.00 0.00 O ATOM 180 CB GLU A 12 -7.426 -1.282 -4.856 1.00 0.00 C ATOM 181 CG GLU A 12 -7.655 -2.734 -5.280 1.00 0.00 C ATOM 182 CD GLU A 12 -8.688 -2.793 -6.400 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.857 -2.594 -6.113 1.00 0.00 O ATOM 184 OE2 GLU A 12 -8.295 -3.038 -7.529 1.00 0.00 O ATOM 0 H GLU A 12 -8.002 -1.753 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.544 -1.858 -3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.365 -0.836 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.074 -0.695 -5.705 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.717 -3.176 -5.616 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.997 -3.321 -4.427 1.00 0.00 H new ATOM 191 N ALA A 13 -6.547 0.883 -2.555 1.00 0.00 N ATOM 192 CA ALA A 13 -6.177 2.261 -2.258 1.00 0.00 C ATOM 193 C ALA A 13 -4.923 2.293 -1.392 1.00 0.00 C ATOM 194 O ALA A 13 -4.194 3.285 -1.370 1.00 0.00 O ATOM 195 CB ALA A 13 -7.321 2.967 -1.530 1.00 0.00 C ATOM 0 H ALA A 13 -7.300 0.510 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.977 2.778 -3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.034 3.996 -1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.210 2.964 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.535 2.446 -0.597 1.00 0.00 H new ATOM 201 N ALA A 14 -4.675 1.197 -0.679 1.00 0.00 N ATOM 202 CA ALA A 14 -3.504 1.105 0.186 1.00 0.00 C ATOM 203 C ALA A 14 -2.312 0.548 -0.587 1.00 0.00 C ATOM 204 O ALA A 14 -1.203 0.466 -0.059 1.00 0.00 O ATOM 205 CB ALA A 14 -3.808 0.198 1.380 1.00 0.00 C ATOM 0 H ALA A 14 -5.266 0.365 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.258 2.105 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.929 0.134 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.642 0.611 1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.070 -0.798 1.023 1.00 0.00 H new ATOM 211 N LYS A 15 -2.549 0.167 -1.839 1.00 0.00 N ATOM 212 CA LYS A 15 -1.485 -0.381 -2.672 1.00 0.00 C ATOM 213 C LYS A 15 -0.371 0.644 -2.861 1.00 0.00 C ATOM 214 O LYS A 15 0.805 0.292 -2.916 1.00 0.00 O ATOM 215 CB LYS A 15 -2.049 -0.802 -4.036 1.00 0.00 C ATOM 216 CG LYS A 15 -2.236 0.430 -4.930 1.00 0.00 C ATOM 217 CD LYS A 15 -3.039 0.042 -6.175 1.00 0.00 C ATOM 218 CE LYS A 15 -3.461 1.308 -6.924 1.00 0.00 C ATOM 219 NZ LYS A 15 -4.571 1.975 -6.189 1.00 0.00 N ATOM 0 H LYS A 15 -3.459 0.227 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.070 -1.256 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.373 -1.510 -4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.003 -1.313 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.754 1.216 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.265 0.832 -5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.438 -0.595 -6.825 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.919 -0.534 -5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.613 1.987 -7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.781 1.055 -7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.462 1.838 -6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.656 1.561 -5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.371 2.992 -6.107 1.00 0.00 H new ATOM 233 N ALA A 16 -0.750 1.916 -2.947 1.00 0.00 N ATOM 234 CA ALA A 16 0.230 2.981 -3.116 1.00 0.00 C ATOM 235 C ALA A 16 1.264 2.892 -2.009 1.00 0.00 C ATOM 236 O ALA A 16 2.452 2.680 -2.258 1.00 0.00 O ATOM 237 CB ALA A 16 -0.469 4.340 -3.059 1.00 0.00 C ATOM 0 H ALA A 16 -1.719 2.231 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 16 0.721 2.872 -4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.267 5.134 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.210 4.402 -3.856 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.963 4.455 -2.094 1.00 0.00 H new ATOM 243 N ALA A 17 0.791 3.041 -0.783 1.00 0.00 N ATOM 244 CA ALA A 17 1.664 2.961 0.380 1.00 0.00 C ATOM 245 C ALA A 17 2.520 1.710 0.297 1.00 0.00 C ATOM 246 O ALA A 17 3.748 1.767 0.361 1.00 0.00 O ATOM 247 CB ALA A 17 0.822 2.907 1.652 1.00 0.00 C ATOM 0 H ALA A 17 -0.190 3.218 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 17 2.306 3.841 0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.478 2.847 2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.209 3.806 1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.176 2.029 1.624 1.00 0.00 H new ATOM 253 N ALA A 18 1.840 0.585 0.156 1.00 0.00 N ATOM 254 CA ALA A 18 2.495 -0.719 0.060 1.00 0.00 C ATOM 255 C ALA A 18 3.879 -0.598 -0.579 1.00 0.00 C ATOM 256 O ALA A 18 4.881 -0.994 0.017 1.00 0.00 O ATOM 257 CB ALA A 18 1.627 -1.671 -0.768 1.00 0.00 C ATOM 0 H ALA A 18 0.822 0.544 0.104 1.00 0.00 H new ATOM 0 HA ALA A 18 2.619 -1.113 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.117 -2.642 -0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.656 -1.789 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.490 -1.261 -1.768 1.00 0.00 H new ATOM 263 N LYS A 19 3.932 -0.047 -1.790 1.00 0.00 N ATOM 264 CA LYS A 19 5.205 0.115 -2.482 1.00 0.00 C ATOM 265 C LYS A 19 6.019 1.220 -1.823 1.00 0.00 C ATOM 266 O LYS A 19 7.064 0.967 -1.222 1.00 0.00 O ATOM 267 CB LYS A 19 4.982 0.474 -3.958 1.00 0.00 C ATOM 268 CG LYS A 19 3.793 -0.310 -4.539 1.00 0.00 C ATOM 269 CD LYS A 19 2.771 0.676 -5.110 1.00 0.00 C ATOM 270 CE LYS A 19 1.670 -0.090 -5.846 1.00 0.00 C ATOM 271 NZ LYS A 19 1.105 -1.138 -4.949 1.00 0.00 N ATOM 0 H LYS A 19 3.119 0.290 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 19 5.744 -0.830 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.798 1.544 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.883 0.253 -4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.136 -0.989 -5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.332 -0.922 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.338 1.272 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.263 1.370 -5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.884 0.596 -6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.073 -0.549 -6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.159 -1.410 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.727 -1.971 -4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.034 -0.765 -3.981 1.00 0.00 H new ATOM 285 N ALA A 20 5.528 2.449 -1.947 1.00 0.00 N ATOM 286 CA ALA A 20 6.209 3.600 -1.366 1.00 0.00 C ATOM 287 C ALA A 20 6.753 3.265 0.021 1.00 0.00 C ATOM 288 O ALA A 20 7.665 3.927 0.518 1.00 0.00 O ATOM 289 CB ALA A 20 5.243 4.781 -1.265 1.00 0.00 C ATOM 0 H ALA A 20 4.665 2.673 -2.442 1.00 0.00 H new ATOM 0 HA ALA A 20 7.044 3.866 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.759 5.637 -0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.882 5.042 -2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.398 4.507 -0.633 1.00 0.00 H new ATOM 295 N ALA A 21 6.187 2.235 0.642 1.00 0.00 N ATOM 296 CA ALA A 21 6.625 1.823 1.970 1.00 0.00 C ATOM 297 C ALA A 21 7.933 1.043 1.885 1.00 0.00 C ATOM 298 O ALA A 21 8.974 1.508 2.350 1.00 0.00 O ATOM 299 CB ALA A 21 5.551 0.953 2.629 1.00 0.00 C ATOM 0 H ALA A 21 5.430 1.674 0.250 1.00 0.00 H new ATOM 0 HA ALA A 21 6.787 2.717 2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.887 0.650 3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.626 1.522 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.375 0.067 2.019 1.00 0.00 H new