USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0.00406 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.178 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.324 -2.239 -1.303 1.00 10.00 N ATOM 236 CA VAL A 15 -0.975 -1.594 -1.203 1.00 10.00 C ATOM 237 C VAL A 15 -0.354 -1.845 0.184 1.00 10.00 C ATOM 238 O VAL A 15 0.835 -1.674 0.370 1.00 10.00 O ATOM 239 CB VAL A 15 -1.221 -0.093 -1.415 1.00 10.00 C ATOM 240 CG1 VAL A 15 0.115 0.658 -1.381 1.00 10.00 C ATOM 241 CG2 VAL A 15 -1.892 0.137 -2.772 1.00 10.00 C ATOM 0 HA VAL A 15 -0.280 -2.000 -1.938 1.00 10.00 H new ATOM 0 HB VAL A 15 -1.870 0.276 -0.621 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.062 1.723 -1.532 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.595 0.503 -0.415 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.764 0.283 -2.172 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.064 1.204 -2.917 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.245 -0.237 -3.566 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.845 -0.391 -2.801 1.00 10.00 H new ATOM 251 N LEU A 16 -1.150 -2.243 1.156 1.00 10.00 N ATOM 252 CA LEU A 16 -0.608 -2.502 2.531 1.00 10.00 C ATOM 253 C LEU A 16 0.650 -3.385 2.456 1.00 10.00 C ATOM 254 O LEU A 16 1.655 -3.093 3.076 1.00 10.00 O ATOM 255 CB LEU A 16 -1.744 -3.215 3.277 1.00 10.00 C ATOM 256 CG LEU A 16 -1.274 -3.622 4.679 1.00 10.00 C ATOM 257 CD1 LEU A 16 -2.274 -3.118 5.721 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.179 -5.148 4.764 1.00 10.00 C ATOM 0 H LEU A 16 -2.153 -2.399 1.053 1.00 10.00 H new ATOM 0 HA LEU A 16 -0.307 -1.585 3.038 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.611 -2.558 3.351 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -2.059 -4.097 2.720 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.295 -3.184 4.872 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.939 -3.408 6.717 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -2.343 -2.032 5.663 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -3.254 -3.555 5.526 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.845 -5.437 5.761 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.158 -5.585 4.569 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.466 -5.510 4.023 1.00 10.00 H new ATOM 270 N SER A 17 0.608 -4.446 1.688 1.00 10.00 N ATOM 271 CA SER A 17 1.810 -5.329 1.557 1.00 10.00 C ATOM 272 C SER A 17 2.876 -4.629 0.705 1.00 10.00 C ATOM 273 O SER A 17 4.056 -4.686 1.001 1.00 10.00 O ATOM 274 CB SER A 17 1.311 -6.596 0.859 1.00 10.00 C ATOM 275 OG SER A 17 0.632 -6.240 -0.340 1.00 10.00 O ATOM 0 H SER A 17 -0.205 -4.739 1.147 1.00 10.00 H new ATOM 0 HA SER A 17 2.263 -5.557 2.522 1.00 10.00 H new ATOM 0 HB2 SER A 17 2.150 -7.254 0.633 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.642 -7.148 1.519 1.00 10.00 H new ATOM 0 HG SER A 17 0.314 -7.051 -0.789 1.00 10.00 H new ATOM 281 N ASP A 18 2.459 -3.963 -0.347 1.00 10.00 N ATOM 282 CA ASP A 18 3.428 -3.242 -1.229 1.00 10.00 C ATOM 283 C ASP A 18 4.199 -2.187 -0.426 1.00 10.00 C ATOM 284 O ASP A 18 5.359 -1.943 -0.683 1.00 10.00 O ATOM 285 CB ASP A 18 2.563 -2.579 -2.309 1.00 10.00 C ATOM 286 CG ASP A 18 3.375 -1.517 -3.055 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.191 -1.893 -3.879 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.168 -0.343 -2.789 1.00 10.00 O ATOM 0 H ASP A 18 1.483 -3.889 -0.632 1.00 10.00 H new ATOM 0 HA ASP A 18 4.173 -3.912 -1.659 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.203 -3.332 -3.010 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.685 -2.122 -1.853 1.00 10.00 H new ATOM 293 N PHE A 19 3.567 -1.566 0.541 1.00 10.00 N ATOM 294 CA PHE A 19 4.266 -0.528 1.364 1.00 10.00 C ATOM 295 C PHE A 19 5.591 -1.077 1.907 1.00 10.00 C ATOM 296 O PHE A 19 6.586 -0.379 1.951 1.00 10.00 O ATOM 297 CB PHE A 19 3.303 -0.212 2.512 1.00 10.00 C ATOM 298 CG PHE A 19 2.985 1.264 2.512 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.194 1.809 1.494 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.484 2.089 3.528 1.00 10.00 C ATOM 301 CE1 PHE A 19 1.902 3.178 1.491 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.192 3.458 3.525 1.00 10.00 C ATOM 303 CZ PHE A 19 2.400 4.002 2.507 1.00 10.00 C ATOM 0 H PHE A 19 2.594 -1.734 0.797 1.00 10.00 H new ATOM 0 HA PHE A 19 4.510 0.360 0.781 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.387 -0.792 2.402 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.749 -0.499 3.464 1.00 10.00 H new ATOM 0 HD1 PHE A 19 1.809 1.173 0.711 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.094 1.669 4.314 1.00 10.00 H new ATOM 0 HE1 PHE A 19 1.292 3.598 0.705 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.578 4.094 4.308 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.173 5.058 2.506 1.00 10.00 H new ATOM 313 N LYS A 20 5.613 -2.326 2.308 1.00 10.00 N ATOM 314 CA LYS A 20 6.879 -2.928 2.835 1.00 10.00 C ATOM 315 C LYS A 20 7.975 -2.885 1.760 1.00 10.00 C ATOM 316 O LYS A 20 9.114 -2.562 2.040 1.00 10.00 O ATOM 317 CB LYS A 20 6.521 -4.377 3.180 1.00 10.00 C ATOM 318 CG LYS A 20 7.721 -5.064 3.841 1.00 10.00 C ATOM 319 CD LYS A 20 7.871 -6.484 3.291 1.00 10.00 C ATOM 320 CE LYS A 20 6.772 -7.379 3.876 1.00 10.00 C ATOM 321 NZ LYS A 20 7.205 -8.774 3.575 1.00 10.00 N ATOM 0 H LYS A 20 4.809 -2.954 2.293 1.00 10.00 H new ATOM 0 HA LYS A 20 7.262 -2.388 3.701 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.662 -4.399 3.851 1.00 10.00 H new ATOM 0 HB3 LYS A 20 6.234 -4.915 2.277 1.00 10.00 H new ATOM 0 HG2 LYS A 20 8.629 -4.492 3.651 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.584 -5.095 4.922 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.805 -6.473 2.203 1.00 10.00 H new ATOM 0 HD3 LYS A 20 8.853 -6.882 3.546 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.666 -7.222 4.949 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.804 -7.161 3.425 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 6.501 -9.444 3.946 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.291 -8.896 2.546 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 8.126 -8.956 4.023 1.00 10.00 H new ATOM 335 N THR A 21 7.635 -3.202 0.533 1.00 10.00 N ATOM 336 CA THR A 21 8.655 -3.174 -0.562 1.00 10.00 C ATOM 337 C THR A 21 8.795 -1.755 -1.125 1.00 10.00 C ATOM 338 O THR A 21 9.889 -1.307 -1.417 1.00 10.00 O ATOM 339 CB THR A 21 8.142 -4.139 -1.648 1.00 10.00 C ATOM 340 OG1 THR A 21 6.783 -4.491 -1.399 1.00 10.00 O ATOM 341 CG2 THR A 21 9.002 -5.406 -1.648 1.00 10.00 C ATOM 0 H THR A 21 6.697 -3.478 0.243 1.00 10.00 H new ATOM 0 HA THR A 21 9.638 -3.473 -0.199 1.00 10.00 H new ATOM 0 HB THR A 21 8.207 -3.645 -2.618 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.470 -5.103 -2.098 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.641 -6.091 -2.416 1.00 10.00 H new ATOM 0 HG22 THR A 21 10.039 -5.142 -1.856 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.939 -5.889 -0.673 1.00 10.00 H new ATOM 349 N TRP A 22 7.702 -1.043 -1.274 1.00 10.00 N ATOM 350 CA TRP A 22 7.774 0.352 -1.812 1.00 10.00 C ATOM 351 C TRP A 22 8.677 1.209 -0.919 1.00 10.00 C ATOM 352 O TRP A 22 9.572 1.880 -1.394 1.00 10.00 O ATOM 353 CB TRP A 22 6.337 0.877 -1.778 1.00 10.00 C ATOM 354 CG TRP A 22 6.111 1.786 -2.945 1.00 10.00 C ATOM 355 CD1 TRP A 22 5.602 1.406 -4.140 1.00 10.00 C ATOM 356 CD2 TRP A 22 6.380 3.213 -3.048 1.00 10.00 C ATOM 357 NE1 TRP A 22 5.542 2.511 -4.970 1.00 10.00 N ATOM 358 CE2 TRP A 22 6.009 3.649 -4.343 1.00 10.00 C ATOM 359 CE3 TRP A 22 6.905 4.164 -2.154 1.00 10.00 C ATOM 360 CZ2 TRP A 22 6.155 4.979 -4.736 1.00 10.00 C ATOM 361 CZ3 TRP A 22 7.051 5.504 -2.547 1.00 10.00 C ATOM 362 CH2 TRP A 22 6.678 5.911 -3.835 1.00 10.00 C ATOM 0 H TRP A 22 6.763 -1.369 -1.046 1.00 10.00 H new ATOM 0 HA TRP A 22 8.189 0.383 -2.819 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.634 0.045 -1.810 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.156 1.412 -0.846 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.293 0.405 -4.402 1.00 10.00 H new ATOM 0 HE1 TRP A 22 5.195 2.488 -5.929 1.00 10.00 H new ATOM 0 HE3 TRP A 22 7.198 3.861 -1.159 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 5.866 5.287 -5.730 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 7.454 6.226 -1.852 1.00 10.00 H new ATOM 0 HH2 TRP A 22 6.794 6.943 -4.131 1.00 10.00 H new ATOM 373 N LEU A 23 8.448 1.181 0.373 1.00 10.00 N ATOM 374 CA LEU A 23 9.296 1.985 1.310 1.00 10.00 C ATOM 375 C LEU A 23 10.748 1.492 1.256 1.00 10.00 C ATOM 376 O LEU A 23 11.676 2.271 1.374 1.00 10.00 O ATOM 377 CB LEU A 23 8.697 1.755 2.705 1.00 10.00 C ATOM 378 CG LEU A 23 7.648 2.832 3.023 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.310 4.212 3.046 1.00 10.00 C ATOM 380 CD2 LEU A 23 6.542 2.817 1.962 1.00 10.00 C ATOM 0 H LEU A 23 7.710 0.636 0.819 1.00 10.00 H new ATOM 0 HA LEU A 23 9.306 3.043 1.050 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.239 0.767 2.752 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.488 1.776 3.455 1.00 10.00 H new ATOM 0 HG LEU A 23 7.213 2.621 4.000 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.561 4.971 3.272 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.087 4.230 3.810 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.754 4.419 2.072 1.00 10.00 H new ATOM 0 HD21 LEU A 23 5.803 3.584 2.196 1.00 10.00 H new ATOM 0 HD22 LEU A 23 6.975 3.017 0.982 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.060 1.839 1.953 1.00 10.00 H new ATOM 392 N LYS A 24 10.953 0.208 1.064 1.00 10.00 N ATOM 393 CA LYS A 24 12.348 -0.329 0.984 1.00 10.00 C ATOM 394 C LYS A 24 13.066 0.273 -0.233 1.00 10.00 C ATOM 395 O LYS A 24 14.234 0.607 -0.171 1.00 10.00 O ATOM 396 CB LYS A 24 12.187 -1.845 0.823 1.00 10.00 C ATOM 397 CG LYS A 24 13.564 -2.520 0.846 1.00 10.00 C ATOM 398 CD LYS A 24 13.784 -3.287 -0.462 1.00 10.00 C ATOM 399 CE LYS A 24 14.305 -2.329 -1.541 1.00 10.00 C ATOM 400 NZ LYS A 24 15.182 -3.162 -2.415 1.00 10.00 N ATOM 0 H LYS A 24 10.215 -0.488 0.960 1.00 10.00 H new ATOM 0 HA LYS A 24 12.942 -0.081 1.864 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.565 -2.241 1.625 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.678 -2.068 -0.115 1.00 10.00 H new ATOM 0 HG2 LYS A 24 14.345 -1.771 0.975 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.632 -3.201 1.694 1.00 10.00 H new ATOM 0 HD2 LYS A 24 14.497 -4.096 -0.305 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.850 -3.744 -0.788 1.00 10.00 H new ATOM 0 HE2 LYS A 24 13.484 -1.892 -2.109 1.00 10.00 H new ATOM 0 HE3 LYS A 24 14.861 -1.503 -1.098 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 15.574 -2.572 -3.177 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 15.959 -3.559 -1.849 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.625 -3.936 -2.829 1.00 10.00 H new ATOM 414 N ALA A 25 12.368 0.419 -1.334 1.00 10.00 N ATOM 415 CA ALA A 25 12.997 1.009 -2.560 1.00 10.00 C ATOM 416 C ALA A 25 13.162 2.530 -2.404 1.00 10.00 C ATOM 417 O ALA A 25 13.988 3.138 -3.058 1.00 10.00 O ATOM 418 CB ALA A 25 12.025 0.689 -3.697 1.00 10.00 C ATOM 0 H ALA A 25 11.388 0.155 -1.437 1.00 10.00 H new ATOM 0 HA ALA A 25 13.992 0.604 -2.745 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.415 1.089 -4.633 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.910 -0.391 -3.784 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.056 1.141 -3.485 1.00 10.00 H new ATOM 424 N LYS A 26 12.383 3.148 -1.543 1.00 10.00 N ATOM 425 CA LYS A 26 12.497 4.629 -1.344 1.00 10.00 C ATOM 426 C LYS A 26 13.860 5.006 -0.734 1.00 10.00 C ATOM 427 O LYS A 26 14.239 6.162 -0.737 1.00 10.00 O ATOM 428 CB LYS A 26 11.358 4.999 -0.385 1.00 10.00 C ATOM 429 CG LYS A 26 10.146 5.484 -1.186 1.00 10.00 C ATOM 430 CD LYS A 26 9.958 6.993 -0.982 1.00 10.00 C ATOM 431 CE LYS A 26 8.977 7.239 0.171 1.00 10.00 C ATOM 432 NZ LYS A 26 8.421 8.604 -0.066 1.00 10.00 N ATOM 0 H LYS A 26 11.674 2.689 -0.971 1.00 10.00 H new ATOM 0 HA LYS A 26 12.426 5.164 -2.291 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.084 4.135 0.220 1.00 10.00 H new ATOM 0 HB3 LYS A 26 11.687 5.778 0.303 1.00 10.00 H new ATOM 0 HG2 LYS A 26 10.287 5.266 -2.245 1.00 10.00 H new ATOM 0 HG3 LYS A 26 9.251 4.950 -0.867 1.00 10.00 H new ATOM 0 HD2 LYS A 26 10.917 7.463 -0.763 1.00 10.00 H new ATOM 0 HD3 LYS A 26 9.581 7.450 -1.897 1.00 10.00 H new ATOM 0 HE2 LYS A 26 8.186 6.489 0.181 1.00 10.00 H new ATOM 0 HE3 LYS A 26 9.482 7.182 1.135 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 7.742 8.838 0.686 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 9.194 9.299 -0.062 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 7.939 8.627 -0.987 1.00 10.00 H new