USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 HIS : no HE2:sc= 0.00117 X(o=0.0012,f=-0.13) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -63:sc= 1.21 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.544 -1.648 0.451 1.00 0.00 N ATOM 164 CA HIS A 12 0.988 -2.948 -0.023 1.00 0.00 C ATOM 165 C HIS A 12 2.198 -2.774 -0.942 1.00 0.00 C ATOM 166 O HIS A 12 2.950 -3.720 -1.171 1.00 0.00 O ATOM 167 CB HIS A 12 -0.163 -3.702 -0.694 1.00 0.00 C ATOM 168 CG HIS A 12 -1.103 -4.377 0.277 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.517 -3.783 1.456 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.704 -5.600 0.230 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.331 -4.619 2.082 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.445 -5.745 1.322 1.00 0.00 N ATOM 0 HA HIS A 12 1.304 -3.560 0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.731 -3.004 -1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.251 -4.454 -1.365 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -1.242 -2.858 1.787 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.596 -6.327 -0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.819 -4.440 3.029 1.00 0.00 H new ATOM 180 N LYS A 13 2.348 -1.558 -1.445 1.00 0.00 N ATOM 181 CA LYS A 13 3.456 -1.247 -2.334 1.00 0.00 C ATOM 182 C LYS A 13 4.759 -1.228 -1.533 1.00 0.00 C ATOM 183 O LYS A 13 5.838 -1.414 -2.092 1.00 0.00 O ATOM 184 CB LYS A 13 3.182 0.051 -3.096 1.00 0.00 C ATOM 185 CG LYS A 13 1.970 -0.097 -4.016 1.00 0.00 C ATOM 186 CD LYS A 13 2.305 -0.966 -5.230 1.00 0.00 C ATOM 187 CE LYS A 13 1.251 -2.056 -5.432 1.00 0.00 C ATOM 188 NZ LYS A 13 0.810 -2.096 -6.845 1.00 0.00 N ATOM 0 H LYS A 13 1.721 -0.776 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 13 3.563 -2.020 -3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.009 0.862 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.058 0.323 -3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.142 -0.541 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.639 0.887 -4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.364 -0.343 -6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.285 -1.423 -5.095 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.661 -3.024 -5.145 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.396 -1.868 -4.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.095 -2.841 -6.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.400 -1.177 -7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.626 -2.298 -7.458 1.00 0.00 H new ATOM 201 N THR A 14 4.615 -1.002 -0.235 1.00 0.00 N ATOM 202 CA THR A 14 5.767 -0.957 0.648 1.00 0.00 C ATOM 203 C THR A 14 6.295 -2.369 0.909 1.00 0.00 C ATOM 204 O THR A 14 7.465 -2.545 1.247 1.00 0.00 O ATOM 205 CB THR A 14 5.355 -0.216 1.923 1.00 0.00 C ATOM 206 OG1 THR A 14 5.359 1.157 1.543 1.00 0.00 O ATOM 207 CG2 THR A 14 6.419 -0.302 3.019 1.00 0.00 C ATOM 0 H THR A 14 3.718 -0.848 0.226 1.00 0.00 H new ATOM 0 HA THR A 14 6.595 -0.414 0.192 1.00 0.00 H new ATOM 0 HB THR A 14 4.416 -0.627 2.295 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.101 1.710 2.310 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.077 0.240 3.901 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.591 -1.347 3.278 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.348 0.140 2.659 1.00 0.00 H new ATOM 215 N ASP A 15 5.407 -3.338 0.744 1.00 0.00 N ATOM 216 CA ASP A 15 5.769 -4.728 0.957 1.00 0.00 C ATOM 217 C ASP A 15 6.624 -5.214 -0.216 1.00 0.00 C ATOM 218 O ASP A 15 7.472 -6.090 -0.051 1.00 0.00 O ATOM 219 CB ASP A 15 4.526 -5.617 1.035 1.00 0.00 C ATOM 220 CG ASP A 15 3.938 -5.783 2.438 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.377 -6.642 3.216 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.974 -4.975 2.724 1.00 0.00 O ATOM 0 H ASP A 15 4.437 -3.188 0.465 1.00 0.00 H new ATOM 0 HA ASP A 15 6.317 -4.792 1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.758 -5.201 0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.777 -6.603 0.644 1.00 0.00 H new ATOM 228 N SER A 16 6.371 -4.624 -1.375 1.00 0.00 N ATOM 229 CA SER A 16 7.107 -4.986 -2.575 1.00 0.00 C ATOM 230 C SER A 16 8.559 -4.519 -2.459 1.00 0.00 C ATOM 231 O SER A 16 9.451 -5.093 -3.084 1.00 0.00 O ATOM 232 CB SER A 16 6.455 -4.384 -3.822 1.00 0.00 C ATOM 233 OG SER A 16 6.757 -3.000 -3.969 1.00 0.00 O ATOM 0 H SER A 16 5.667 -3.898 -1.509 1.00 0.00 H new ATOM 0 HA SER A 16 7.088 -6.071 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.795 -4.925 -4.705 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.374 -4.515 -3.765 1.00 0.00 H new ATOM 0 HG SER A 16 6.383 -2.501 -3.213 1.00 0.00 H new ATOM 239 N PHE A 17 8.752 -3.484 -1.655 1.00 0.00 N ATOM 240 CA PHE A 17 10.082 -2.934 -1.449 1.00 0.00 C ATOM 241 C PHE A 17 10.914 -3.838 -0.536 1.00 0.00 C ATOM 242 O PHE A 17 12.142 -3.803 -0.574 1.00 0.00 O ATOM 243 CB PHE A 17 9.904 -1.573 -0.774 1.00 0.00 C ATOM 244 CG PHE A 17 10.672 -0.437 -1.451 1.00 0.00 C ATOM 245 CD1 PHE A 17 12.005 -0.288 -1.223 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.023 0.425 -2.280 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.718 0.768 -1.852 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.737 1.479 -2.909 1.00 0.00 C ATOM 249 CZ PHE A 17 12.070 1.628 -2.682 1.00 0.00 C ATOM 0 H PHE A 17 8.010 -3.012 -1.138 1.00 0.00 H new ATOM 0 HA PHE A 17 10.601 -2.850 -2.404 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.843 -1.322 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.228 -1.649 0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.521 -0.972 -0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 17 8.965 0.308 -2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.776 0.888 -1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.222 2.162 -3.568 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.613 2.429 -3.161 1.00 0.00 H new ATOM 259 N VAL A 18 10.210 -4.626 0.263 1.00 0.00 N ATOM 260 CA VAL A 18 10.867 -5.537 1.184 1.00 0.00 C ATOM 261 C VAL A 18 11.619 -6.606 0.388 1.00 0.00 C ATOM 262 O VAL A 18 12.649 -7.109 0.835 1.00 0.00 O ATOM 263 CB VAL A 18 9.845 -6.126 2.158 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.532 -6.978 3.226 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.998 -5.023 2.796 1.00 0.00 C ATOM 0 H VAL A 18 9.191 -4.652 0.291 1.00 0.00 H new ATOM 0 HA VAL A 18 11.601 -5.004 1.788 1.00 0.00 H new ATOM 0 HB VAL A 18 9.178 -6.776 1.591 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.782 -7.384 3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.070 -7.796 2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.234 -6.361 3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.279 -5.468 3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.646 -4.337 3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.465 -4.477 2.017 1.00 0.00 H new ATOM 275 N GLY A 19 11.075 -6.921 -0.780 1.00 0.00 N ATOM 276 CA GLY A 19 11.681 -7.920 -1.642 1.00 0.00 C ATOM 277 C GLY A 19 12.785 -7.304 -2.504 1.00 0.00 C ATOM 278 O GLY A 19 13.430 -8.002 -3.285 1.00 0.00 O ATOM 0 H GLY A 19 10.221 -6.501 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.095 -8.726 -1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.919 -8.363 -2.283 1.00 0.00 H new ATOM 282 N LEU A 20 12.965 -6.002 -2.335 1.00 0.00 N ATOM 283 CA LEU A 20 13.979 -5.284 -3.089 1.00 0.00 C ATOM 284 C LEU A 20 15.296 -5.303 -2.311 1.00 0.00 C ATOM 285 O LEU A 20 16.369 -5.155 -2.895 1.00 0.00 O ATOM 286 CB LEU A 20 13.491 -3.876 -3.437 1.00 0.00 C ATOM 287 CG LEU A 20 13.064 -3.654 -4.890 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.542 -3.555 -5.005 1.00 0.00 C ATOM 289 CD2 LEU A 20 13.765 -2.432 -5.486 1.00 0.00 C ATOM 0 H LEU A 20 12.426 -5.426 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 20 14.165 -5.777 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.647 -3.635 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.286 -3.169 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 20 13.375 -4.520 -5.474 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.265 -3.397 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.089 -4.479 -4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.185 -2.718 -4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.444 -2.296 -6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.507 -1.546 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.844 -2.582 -5.458 1.00 0.00 H new ATOM 301 N MET A 21 15.172 -5.486 -1.004 1.00 0.00 N ATOM 302 CA MET A 21 16.339 -5.526 -0.140 1.00 0.00 C ATOM 303 C MET A 21 17.140 -6.812 -0.359 1.00 0.00 C ATOM 304 O MET A 21 18.325 -6.761 -0.684 1.00 0.00 O ATOM 305 CB MET A 21 15.896 -5.444 1.321 1.00 0.00 C ATOM 306 CG MET A 21 16.354 -4.130 1.960 1.00 0.00 C ATOM 307 SD MET A 21 17.711 -4.437 3.079 1.00 0.00 S ATOM 308 CE MET A 21 18.362 -2.782 3.237 1.00 0.00 C ATOM 0 H MET A 21 14.281 -5.608 -0.523 1.00 0.00 H new ATOM 0 HA MET A 21 16.977 -4.676 -0.384 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.810 -5.523 1.381 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.308 -6.286 1.877 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.662 -3.427 1.186 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.525 -3.669 2.498 1.00 0.00 H new ATOM 0 HE1 MET A 21 19.222 -2.792 3.907 1.00 0.00 H new ATOM 0 HE2 MET A 21 18.670 -2.417 2.257 1.00 0.00 H new ATOM 0 HE3 MET A 21 17.593 -2.126 3.643 1.00 0.00 H new