USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -126:sc= -0.0537 (180deg=-0.459) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 1.259 -0.569 -3.782 1.00 0.00 N ATOM 167 CA ILE A 10 0.243 -0.796 -2.715 1.00 0.00 C ATOM 168 C ILE A 10 -0.757 0.359 -2.689 1.00 0.00 C ATOM 169 O ILE A 10 -1.744 0.322 -1.982 1.00 0.00 O ATOM 170 CB ILE A 10 1.034 -0.850 -1.408 1.00 0.00 C ATOM 171 CG1 ILE A 10 2.187 -1.845 -1.547 1.00 0.00 C ATOM 172 CG2 ILE A 10 0.111 -1.300 -0.274 1.00 0.00 C ATOM 173 CD1 ILE A 10 2.802 -2.105 -0.171 1.00 0.00 C ATOM 0 HA ILE A 10 -0.327 -1.710 -2.879 1.00 0.00 H new ATOM 0 HB ILE A 10 1.433 0.140 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.826 -2.779 -1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.942 -1.451 -2.227 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.673 -1.339 0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.712 -0.593 -0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.287 -2.289 -0.500 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.624 -2.814 -0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.177 -1.169 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.044 -2.518 0.494 1.00 0.00 H new ATOM 185 N GLY A 11 -0.512 1.381 -3.457 1.00 0.00 N ATOM 186 CA GLY A 11 -1.455 2.534 -3.477 1.00 0.00 C ATOM 187 C GLY A 11 -2.870 2.014 -3.704 1.00 0.00 C ATOM 188 O GLY A 11 -3.845 2.647 -3.352 1.00 0.00 O ATOM 0 H GLY A 11 0.298 1.469 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.401 3.081 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.179 3.232 -4.267 1.00 0.00 H new ATOM 192 N LYS A 12 -2.981 0.858 -4.286 1.00 0.00 N ATOM 193 CA LYS A 12 -4.325 0.268 -4.540 1.00 0.00 C ATOM 194 C LYS A 12 -4.802 -0.496 -3.304 1.00 0.00 C ATOM 195 O LYS A 12 -5.935 -0.372 -2.885 1.00 0.00 O ATOM 196 CB LYS A 12 -4.125 -0.682 -5.722 1.00 0.00 C ATOM 197 CG LYS A 12 -5.125 -0.338 -6.826 1.00 0.00 C ATOM 198 CD LYS A 12 -6.546 -0.416 -6.265 1.00 0.00 C ATOM 199 CE LYS A 12 -7.547 -0.503 -7.418 1.00 0.00 C ATOM 200 NZ LYS A 12 -7.968 0.904 -7.664 1.00 0.00 N ATOM 0 H LYS A 12 -2.194 0.290 -4.600 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.079 1.025 -4.755 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.106 -0.599 -6.101 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.263 -1.714 -5.400 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.929 0.663 -7.211 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.013 -1.029 -7.662 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.645 -1.287 -5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.755 0.462 -5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.090 -0.940 -8.306 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.399 -1.131 -7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.657 0.929 -8.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.405 1.291 -6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.137 1.476 -7.918 1.00 0.00 H new ATOM 214 N PHE A 13 -3.941 -1.275 -2.708 1.00 0.00 N ATOM 215 CA PHE A 13 -4.344 -2.028 -1.490 1.00 0.00 C ATOM 216 C PHE A 13 -4.825 -1.044 -0.439 1.00 0.00 C ATOM 217 O PHE A 13 -5.848 -1.222 0.194 1.00 0.00 O ATOM 218 CB PHE A 13 -3.070 -2.726 -1.029 1.00 0.00 C ATOM 219 CG PHE A 13 -3.423 -3.941 -0.202 1.00 0.00 C ATOM 220 CD1 PHE A 13 -4.417 -4.825 -0.642 1.00 0.00 C ATOM 221 CD2 PHE A 13 -2.758 -4.183 1.006 1.00 0.00 C ATOM 222 CE1 PHE A 13 -4.743 -5.950 0.125 1.00 0.00 C ATOM 223 CE2 PHE A 13 -3.085 -5.308 1.773 1.00 0.00 C ATOM 224 CZ PHE A 13 -4.077 -6.191 1.333 1.00 0.00 C ATOM 0 H PHE A 13 -2.978 -1.421 -3.012 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.150 -2.739 -1.670 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.474 -3.023 -1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.460 -2.039 -0.442 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.932 -4.639 -1.573 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.992 -3.502 1.347 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.508 -6.632 -0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.571 -5.494 2.705 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.329 -7.058 1.925 1.00 0.00 H new ATOM 234 N LEU A 14 -4.086 0.002 -0.268 1.00 0.00 N ATOM 235 CA LEU A 14 -4.470 1.041 0.725 1.00 0.00 C ATOM 236 C LEU A 14 -5.851 1.589 0.379 1.00 0.00 C ATOM 237 O LEU A 14 -6.559 2.109 1.217 1.00 0.00 O ATOM 238 CB LEU A 14 -3.410 2.135 0.594 1.00 0.00 C ATOM 239 CG LEU A 14 -2.047 1.582 1.012 1.00 0.00 C ATOM 240 CD1 LEU A 14 -0.950 2.560 0.591 1.00 0.00 C ATOM 241 CD2 LEU A 14 -2.016 1.406 2.532 1.00 0.00 C ATOM 0 H LEU A 14 -3.222 0.190 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.518 0.651 1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.368 2.494 -0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.675 2.988 1.219 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.880 0.619 0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.022 2.167 0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.973 2.689 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.115 3.523 1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.045 1.012 2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.181 2.370 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.799 0.711 2.834 1.00 0.00 H new ATOM 253 N HIS A 15 -6.235 1.465 -0.857 1.00 0.00 N ATOM 254 CA HIS A 15 -7.570 1.965 -1.281 1.00 0.00 C ATOM 255 C HIS A 15 -8.626 0.904 -1.007 1.00 0.00 C ATOM 256 O HIS A 15 -9.660 1.165 -0.427 1.00 0.00 O ATOM 257 CB HIS A 15 -7.435 2.217 -2.780 1.00 0.00 C ATOM 258 CG HIS A 15 -8.356 3.334 -3.189 1.00 0.00 C ATOM 259 ND1 HIS A 15 -9.734 3.192 -3.194 1.00 0.00 N ATOM 260 CD2 HIS A 15 -8.110 4.619 -3.607 1.00 0.00 C ATOM 261 CE1 HIS A 15 -10.261 4.360 -3.603 1.00 0.00 C ATOM 262 NE2 HIS A 15 -9.315 5.265 -3.868 1.00 0.00 N ATOM 0 H HIS A 15 -5.679 1.036 -1.597 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.873 2.865 -0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.404 2.474 -3.024 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.678 1.311 -3.335 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.131 5.061 -3.717 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.320 4.544 -3.705 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.447 6.223 -4.192 1.00 0.00 H new ATOM 270 N SER A 16 -8.358 -0.294 -1.415 1.00 0.00 N ATOM 271 CA SER A 16 -9.332 -1.396 -1.177 1.00 0.00 C ATOM 272 C SER A 16 -9.485 -1.617 0.323 1.00 0.00 C ATOM 273 O SER A 16 -10.448 -2.193 0.789 1.00 0.00 O ATOM 274 CB SER A 16 -8.728 -2.627 -1.852 1.00 0.00 C ATOM 275 OG SER A 16 -9.774 -3.506 -2.247 1.00 0.00 O ATOM 0 H SER A 16 -7.506 -0.565 -1.905 1.00 0.00 H new ATOM 0 HA SER A 16 -10.322 -1.176 -1.577 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.141 -2.329 -2.720 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.049 -3.135 -1.167 1.00 0.00 H new ATOM 0 HG SER A 16 -9.391 -4.296 -2.682 1.00 0.00 H new ATOM 281 N ALA A 17 -8.546 -1.139 1.081 1.00 0.00 N ATOM 282 CA ALA A 17 -8.628 -1.289 2.558 1.00 0.00 C ATOM 283 C ALA A 17 -9.575 -0.238 3.109 1.00 0.00 C ATOM 284 O ALA A 17 -10.365 -0.487 3.998 1.00 0.00 O ATOM 285 CB ALA A 17 -7.211 -1.052 3.063 1.00 0.00 C ATOM 0 H ALA A 17 -7.719 -0.648 0.741 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.001 -2.266 2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.191 -1.146 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.540 -1.789 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.887 -0.051 2.780 1.00 0.00 H new ATOM 291 N LYS A 18 -9.507 0.932 2.563 1.00 0.00 N ATOM 292 CA LYS A 18 -10.408 2.021 3.015 1.00 0.00 C ATOM 293 C LYS A 18 -11.825 1.719 2.537 1.00 0.00 C ATOM 294 O LYS A 18 -12.795 2.266 3.025 1.00 0.00 O ATOM 295 CB LYS A 18 -9.859 3.284 2.349 1.00 0.00 C ATOM 296 CG LYS A 18 -10.784 4.467 2.635 1.00 0.00 C ATOM 297 CD LYS A 18 -10.669 5.487 1.501 1.00 0.00 C ATOM 298 CE LYS A 18 -11.112 6.862 2.002 1.00 0.00 C ATOM 299 NZ LYS A 18 -9.967 7.364 2.811 1.00 0.00 N ATOM 0 H LYS A 18 -8.861 1.187 1.816 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.446 2.130 4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.857 3.496 2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.773 3.130 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.814 4.123 2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.517 4.931 3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.641 5.533 1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.287 5.179 0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.333 7.533 1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.019 6.790 2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.302 7.629 3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.247 6.618 2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.551 8.196 2.345 1.00 0.00 H new ATOM 313 N LYS A 19 -11.944 0.836 1.586 1.00 0.00 N ATOM 314 CA LYS A 19 -13.292 0.469 1.064 1.00 0.00 C ATOM 315 C LYS A 19 -13.900 -0.649 1.907 1.00 0.00 C ATOM 316 O LYS A 19 -15.102 -0.799 1.994 1.00 0.00 O ATOM 317 CB LYS A 19 -13.050 -0.012 -0.366 1.00 0.00 C ATOM 318 CG LYS A 19 -14.359 0.060 -1.157 1.00 0.00 C ATOM 319 CD LYS A 19 -14.337 1.280 -2.079 1.00 0.00 C ATOM 320 CE LYS A 19 -13.562 0.945 -3.356 1.00 0.00 C ATOM 321 NZ LYS A 19 -13.306 2.260 -4.009 1.00 0.00 N ATOM 0 H LYS A 19 -11.163 0.350 1.145 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.987 1.308 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.289 0.604 -0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.673 -1.035 -0.358 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.491 -0.849 -1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.205 0.124 -0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.355 1.579 -2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.872 2.124 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.629 0.430 -3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.139 0.287 -4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.778 2.112 -4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.212 2.725 -4.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.749 2.863 -3.370 1.00 0.00 H new ATOM 335 N PHE A 20 -13.072 -1.438 2.518 1.00 0.00 N ATOM 336 CA PHE A 20 -13.581 -2.562 3.351 1.00 0.00 C ATOM 337 C PHE A 20 -13.242 -2.327 4.826 1.00 0.00 C ATOM 338 O PHE A 20 -12.905 -3.249 5.542 1.00 0.00 O ATOM 339 CB PHE A 20 -12.849 -3.793 2.818 1.00 0.00 C ATOM 340 CG PHE A 20 -13.667 -5.031 3.089 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.972 -5.130 2.590 1.00 0.00 C ATOM 342 CD2 PHE A 20 -13.121 -6.082 3.834 1.00 0.00 C ATOM 343 CE1 PHE A 20 -15.731 -6.280 2.838 1.00 0.00 C ATOM 344 CE2 PHE A 20 -13.880 -7.233 4.082 1.00 0.00 C ATOM 345 CZ PHE A 20 -15.185 -7.331 3.584 1.00 0.00 C ATOM 0 H PHE A 20 -12.056 -1.355 2.478 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.664 -2.669 3.294 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.675 -3.688 1.747 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -11.872 -3.880 3.293 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.393 -4.319 2.014 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.114 -6.006 4.218 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.737 -6.356 2.454 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -13.459 -8.044 4.657 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.771 -8.218 3.776 1.00 0.00 H new