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 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 -2.370 -1.991 -1.587 1.00 10.00 N ATOM 236 CA VAL A 15 -1.146 -1.130 -1.512 1.00 10.00 C ATOM 237 C VAL A 15 -0.397 -1.388 -0.195 1.00 10.00 C ATOM 238 O VAL A 15 0.800 -1.205 -0.118 1.00 10.00 O ATOM 239 CB VAL A 15 -1.662 0.315 -1.575 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.519 1.291 -1.276 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.210 0.601 -2.976 1.00 10.00 C ATOM 0 HA VAL A 15 -0.444 -1.339 -2.319 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.452 0.443 -0.835 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.893 2.314 -1.323 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.124 1.094 -0.280 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.273 1.160 -2.013 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.576 1.627 -3.021 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.417 0.466 -3.711 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.027 -0.086 -3.194 1.00 10.00 H new ATOM 251 N LEU A 16 -1.091 -1.820 0.838 1.00 10.00 N ATOM 252 CA LEU A 16 -0.411 -2.100 2.143 1.00 10.00 C ATOM 253 C LEU A 16 0.733 -3.100 1.928 1.00 10.00 C ATOM 254 O LEU A 16 1.826 -2.920 2.433 1.00 10.00 O ATOM 255 CB LEU A 16 -1.498 -2.696 3.047 1.00 10.00 C ATOM 256 CG LEU A 16 -0.945 -2.892 4.463 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.944 -2.343 5.484 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.725 -4.385 4.725 1.00 10.00 C ATOM 0 H LEU A 16 -2.097 -1.989 0.830 1.00 10.00 H new ATOM 0 HA LEU A 16 0.026 -1.205 2.586 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.365 -2.035 3.073 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.837 -3.650 2.644 1.00 10.00 H new ATOM 0 HG LEU A 16 0.002 -2.361 4.556 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.550 -2.483 6.490 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -2.104 -1.280 5.301 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.891 -2.874 5.388 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.332 -4.524 5.732 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.673 -4.915 4.629 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.014 -4.781 4.000 1.00 10.00 H new ATOM 270 N SER A 17 0.497 -4.140 1.158 1.00 10.00 N ATOM 271 CA SER A 17 1.580 -5.136 0.886 1.00 10.00 C ATOM 272 C SER A 17 2.711 -4.453 0.109 1.00 10.00 C ATOM 273 O SER A 17 3.880 -4.684 0.363 1.00 10.00 O ATOM 274 CB SER A 17 0.927 -6.232 0.039 1.00 10.00 C ATOM 275 OG SER A 17 1.881 -7.255 -0.230 1.00 10.00 O ATOM 0 H SER A 17 -0.397 -4.339 0.709 1.00 10.00 H new ATOM 0 HA SER A 17 2.009 -5.547 1.800 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.068 -6.650 0.565 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.555 -5.812 -0.895 1.00 10.00 H new ATOM 0 HG SER A 17 1.464 -7.958 -0.771 1.00 10.00 H new ATOM 281 N ASP A 18 2.366 -3.595 -0.822 1.00 10.00 N ATOM 282 CA ASP A 18 3.409 -2.871 -1.607 1.00 10.00 C ATOM 283 C ASP A 18 4.129 -1.860 -0.712 1.00 10.00 C ATOM 284 O ASP A 18 5.316 -1.662 -0.838 1.00 10.00 O ATOM 285 CB ASP A 18 2.653 -2.149 -2.727 1.00 10.00 C ATOM 286 CG ASP A 18 3.598 -1.180 -3.444 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.383 -1.643 -4.252 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.525 0.008 -3.168 1.00 10.00 O ATOM 0 H ASP A 18 1.404 -3.366 -1.071 1.00 10.00 H new ATOM 0 HA ASP A 18 4.165 -3.548 -2.005 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.253 -2.874 -3.436 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.803 -1.605 -2.314 1.00 10.00 H new ATOM 293 N PHE A 19 3.416 -1.222 0.192 1.00 10.00 N ATOM 294 CA PHE A 19 4.060 -0.223 1.104 1.00 10.00 C ATOM 295 C PHE A 19 5.319 -0.824 1.740 1.00 10.00 C ATOM 296 O PHE A 19 6.339 -0.170 1.843 1.00 10.00 O ATOM 297 CB PHE A 19 3.008 0.084 2.175 1.00 10.00 C ATOM 298 CG PHE A 19 2.780 1.576 2.250 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.286 2.267 1.137 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.063 2.269 3.435 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.075 3.649 1.207 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.852 3.652 3.505 1.00 10.00 C ATOM 303 CZ PHE A 19 2.358 4.341 2.391 1.00 10.00 C ATOM 0 H PHE A 19 2.415 -1.352 0.336 1.00 10.00 H new ATOM 0 HA PHE A 19 4.370 0.678 0.574 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.074 -0.425 1.938 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.339 -0.292 3.143 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.068 1.733 0.224 1.00 10.00 H new ATOM 0 HD2 PHE A 19 3.444 1.737 4.294 1.00 10.00 H new ATOM 0 HE1 PHE A 19 1.694 4.181 0.348 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.070 4.186 4.418 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.195 5.407 2.445 1.00 10.00 H new ATOM 313 N LYS A 20 5.256 -2.071 2.146 1.00 10.00 N ATOM 314 CA LYS A 20 6.457 -2.727 2.752 1.00 10.00 C ATOM 315 C LYS A 20 7.611 -2.721 1.739 1.00 10.00 C ATOM 316 O LYS A 20 8.744 -2.440 2.079 1.00 10.00 O ATOM 317 CB LYS A 20 6.016 -4.161 3.068 1.00 10.00 C ATOM 318 CG LYS A 20 7.162 -4.915 3.751 1.00 10.00 C ATOM 319 CD LYS A 20 7.772 -5.921 2.769 1.00 10.00 C ATOM 320 CE LYS A 20 8.407 -7.076 3.551 1.00 10.00 C ATOM 321 NZ LYS A 20 9.012 -7.967 2.517 1.00 10.00 N ATOM 0 H LYS A 20 4.426 -2.661 2.084 1.00 10.00 H new ATOM 0 HA LYS A 20 6.810 -2.213 3.646 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.139 -4.148 3.716 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.727 -4.673 2.150 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.924 -4.212 4.087 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.793 -5.433 4.636 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.003 -6.302 2.097 1.00 10.00 H new ATOM 0 HD3 LYS A 20 8.523 -5.431 2.149 1.00 10.00 H new ATOM 0 HE2 LYS A 20 9.163 -6.711 4.247 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.661 -7.608 4.141 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 9.465 -8.780 2.981 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 8.269 -8.306 1.873 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 9.724 -7.437 1.975 1.00 10.00 H new ATOM 335 N THR A 21 7.320 -3.014 0.493 1.00 10.00 N ATOM 336 CA THR A 21 8.387 -3.008 -0.555 1.00 10.00 C ATOM 337 C THR A 21 8.689 -1.564 -0.969 1.00 10.00 C ATOM 338 O THR A 21 9.832 -1.194 -1.154 1.00 10.00 O ATOM 339 CB THR A 21 7.802 -3.795 -1.738 1.00 10.00 C ATOM 340 OG1 THR A 21 7.136 -4.962 -1.262 1.00 10.00 O ATOM 341 CG2 THR A 21 8.926 -4.200 -2.696 1.00 10.00 C ATOM 0 H THR A 21 6.388 -3.257 0.158 1.00 10.00 H new ATOM 0 HA THR A 21 9.319 -3.451 -0.203 1.00 10.00 H new ATOM 0 HB THR A 21 7.087 -3.164 -2.266 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.764 -5.459 -2.020 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.507 -4.758 -3.533 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.426 -3.306 -3.069 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.647 -4.825 -2.168 1.00 10.00 H new ATOM 349 N TRP A 22 7.669 -0.748 -1.098 1.00 10.00 N ATOM 350 CA TRP A 22 7.874 0.683 -1.484 1.00 10.00 C ATOM 351 C TRP A 22 8.865 1.340 -0.521 1.00 10.00 C ATOM 352 O TRP A 22 9.810 1.987 -0.931 1.00 10.00 O ATOM 353 CB TRP A 22 6.493 1.332 -1.347 1.00 10.00 C ATOM 354 CG TRP A 22 6.405 2.522 -2.247 1.00 10.00 C ATOM 355 CD1 TRP A 22 5.867 2.521 -3.488 1.00 10.00 C ATOM 356 CD2 TRP A 22 6.856 3.884 -1.995 1.00 10.00 C ATOM 357 NE1 TRP A 22 5.960 3.798 -4.014 1.00 10.00 N ATOM 358 CE2 TRP A 22 6.563 4.673 -3.132 1.00 10.00 C ATOM 359 CE3 TRP A 22 7.485 4.504 -0.900 1.00 10.00 C ATOM 360 CZ2 TRP A 22 6.884 6.029 -3.181 1.00 10.00 C ATOM 361 CZ3 TRP A 22 7.808 5.869 -0.947 1.00 10.00 C ATOM 362 CH2 TRP A 22 7.508 6.631 -2.085 1.00 10.00 C ATOM 0 H TRP A 22 6.696 -1.016 -0.951 1.00 10.00 H new ATOM 0 HA TRP A 22 8.277 0.790 -2.491 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.715 0.612 -1.602 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.322 1.632 -0.313 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.436 1.665 -3.986 1.00 10.00 H new ATOM 0 HE1 TRP A 22 5.624 4.061 -4.941 1.00 10.00 H new ATOM 0 HE3 TRP A 22 7.721 3.926 -0.018 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 6.652 6.611 -4.061 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.291 6.335 -0.101 1.00 10.00 H new ATOM 0 HH2 TRP A 22 7.759 7.681 -2.115 1.00 10.00 H new ATOM 373 N LEU A 23 8.656 1.164 0.761 1.00 10.00 N ATOM 374 CA LEU A 23 9.586 1.761 1.767 1.00 10.00 C ATOM 375 C LEU A 23 10.992 1.167 1.595 1.00 10.00 C ATOM 376 O LEU A 23 11.975 1.879 1.621 1.00 10.00 O ATOM 377 CB LEU A 23 9.003 1.391 3.136 1.00 10.00 C ATOM 378 CG LEU A 23 8.190 2.571 3.681 1.00 10.00 C ATOM 379 CD1 LEU A 23 6.862 2.064 4.247 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.982 3.267 4.790 1.00 10.00 C ATOM 0 H LEU A 23 7.880 0.631 1.154 1.00 10.00 H new ATOM 0 HA LEU A 23 9.678 2.841 1.654 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.369 0.509 3.047 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.806 1.138 3.829 1.00 10.00 H new ATOM 0 HG LEU A 23 7.994 3.277 2.874 1.00 10.00 H new ATOM 0 HD11 LEU A 23 6.286 2.905 4.634 1.00 10.00 H new ATOM 0 HD12 LEU A 23 6.296 1.569 3.458 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.056 1.356 5.053 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.404 4.106 5.178 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.179 2.559 5.595 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.927 3.632 4.388 1.00 10.00 H new ATOM 392 N LYS A 24 11.090 -0.131 1.403 1.00 10.00 N ATOM 393 CA LYS A 24 12.433 -0.767 1.211 1.00 10.00 C ATOM 394 C LYS A 24 13.064 -0.279 -0.101 1.00 10.00 C ATOM 395 O LYS A 24 14.264 -0.093 -0.187 1.00 10.00 O ATOM 396 CB LYS A 24 12.157 -2.273 1.150 1.00 10.00 C ATOM 397 CG LYS A 24 13.475 -3.047 1.263 1.00 10.00 C ATOM 398 CD LYS A 24 13.581 -4.051 0.111 1.00 10.00 C ATOM 399 CE LYS A 24 12.907 -5.369 0.511 1.00 10.00 C ATOM 400 NZ LYS A 24 13.979 -6.181 1.159 1.00 10.00 N ATOM 0 H LYS A 24 10.299 -0.774 1.371 1.00 10.00 H new ATOM 0 HA LYS A 24 13.129 -0.516 2.012 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.485 -2.562 1.958 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.657 -2.523 0.214 1.00 10.00 H new ATOM 0 HG2 LYS A 24 14.318 -2.356 1.236 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.521 -3.569 2.219 1.00 10.00 H new ATOM 0 HD2 LYS A 24 13.107 -3.645 -0.783 1.00 10.00 H new ATOM 0 HD3 LYS A 24 14.628 -4.227 -0.136 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.078 -5.194 1.197 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.498 -5.881 -0.360 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 13.588 -7.097 1.458 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 14.752 -6.339 0.482 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.345 -5.673 1.990 1.00 10.00 H new ATOM 414 N ALA A 25 12.258 -0.062 -1.118 1.00 10.00 N ATOM 415 CA ALA A 25 12.795 0.425 -2.430 1.00 10.00 C ATOM 416 C ALA A 25 13.574 1.734 -2.238 1.00 10.00 C ATOM 417 O ALA A 25 14.552 1.982 -2.916 1.00 10.00 O ATOM 418 CB ALA A 25 11.561 0.659 -3.307 1.00 10.00 C ATOM 0 H ALA A 25 11.248 -0.202 -1.094 1.00 10.00 H new ATOM 0 HA ALA A 25 13.484 -0.290 -2.879 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.874 1.018 -4.287 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.013 -0.276 -3.421 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.917 1.402 -2.837 1.00 10.00 H new ATOM 424 N LYS A 26 13.154 2.567 -1.317 1.00 10.00 N ATOM 425 CA LYS A 26 13.879 3.851 -1.072 1.00 10.00 C ATOM 426 C LYS A 26 14.826 3.707 0.131 1.00 10.00 C ATOM 427 O LYS A 26 15.774 4.456 0.270 1.00 10.00 O ATOM 428 CB LYS A 26 12.782 4.883 -0.782 1.00 10.00 C ATOM 429 CG LYS A 26 13.396 6.285 -0.706 1.00 10.00 C ATOM 430 CD LYS A 26 13.757 6.771 -2.114 1.00 10.00 C ATOM 431 CE LYS A 26 14.744 7.941 -2.020 1.00 10.00 C ATOM 432 NZ LYS A 26 15.042 8.317 -3.432 1.00 10.00 N ATOM 0 H LYS A 26 12.339 2.412 -0.724 1.00 10.00 H new ATOM 0 HA LYS A 26 14.494 4.146 -1.922 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.023 4.850 -1.564 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.283 4.643 0.157 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.692 6.976 -0.242 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.287 6.268 -0.078 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.198 5.956 -2.688 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.857 7.084 -2.643 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.311 8.778 -1.473 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.651 7.649 -1.491 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.712 9.112 -3.445 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.460 7.504 -3.927 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.162 8.598 -3.910 1.00 10.00 H new