USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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= 0.0244 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+ 159:sc= -0.159 (180deg=-0.655) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.014 -0.040 -1.286 1.00 10.00 N ATOM 236 CA VAL A 15 -0.937 0.927 -0.914 1.00 10.00 C ATOM 237 C VAL A 15 -0.186 0.412 0.322 1.00 10.00 C ATOM 238 O VAL A 15 1.008 0.593 0.445 1.00 10.00 O ATOM 239 CB VAL A 15 -1.661 2.246 -0.608 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.659 3.274 -0.071 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.300 2.786 -1.891 1.00 10.00 C ATOM 0 HA VAL A 15 -0.200 1.056 -1.706 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.433 2.067 0.140 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.177 4.209 0.145 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.201 2.893 0.842 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.115 3.452 -0.818 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.814 3.722 -1.675 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.525 2.961 -2.637 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.016 2.059 -2.275 1.00 10.00 H new ATOM 251 N LEU A 16 -0.880 -0.240 1.231 1.00 10.00 N ATOM 252 CA LEU A 16 -0.200 -0.782 2.450 1.00 10.00 C ATOM 253 C LEU A 16 0.873 -1.794 2.031 1.00 10.00 C ATOM 254 O LEU A 16 2.015 -1.704 2.441 1.00 10.00 O ATOM 255 CB LEU A 16 -1.306 -1.467 3.264 1.00 10.00 C ATOM 256 CG LEU A 16 -0.873 -1.577 4.730 1.00 10.00 C ATOM 257 CD1 LEU A 16 -2.107 -1.515 5.635 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.146 -2.908 4.954 1.00 10.00 C ATOM 0 H LEU A 16 -1.883 -0.418 1.179 1.00 10.00 H new ATOM 0 HA LEU A 16 0.296 -0.005 3.031 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.232 -0.897 3.190 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.509 -2.458 2.859 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.203 -0.752 4.970 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.798 -1.593 6.677 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -2.625 -0.568 5.480 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.778 -2.339 5.393 1.00 10.00 H new ATOM 0 HD21 LEU A 16 0.161 -2.984 5.997 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.815 -3.733 4.712 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.734 -2.954 4.313 1.00 10.00 H new ATOM 270 N SER A 17 0.517 -2.741 1.193 1.00 10.00 N ATOM 271 CA SER A 17 1.522 -3.746 0.722 1.00 10.00 C ATOM 272 C SER A 17 2.565 -3.052 -0.162 1.00 10.00 C ATOM 273 O SER A 17 3.737 -3.378 -0.128 1.00 10.00 O ATOM 274 CB SER A 17 0.726 -4.778 -0.085 1.00 10.00 C ATOM 275 OG SER A 17 -0.087 -4.114 -1.047 1.00 10.00 O ATOM 0 H SER A 17 -0.424 -2.860 0.817 1.00 10.00 H new ATOM 0 HA SER A 17 2.056 -4.218 1.547 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.407 -5.467 -0.584 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.103 -5.373 0.582 1.00 10.00 H new ATOM 0 HG SER A 17 -0.593 -4.777 -1.562 1.00 10.00 H new ATOM 281 N ASP A 18 2.142 -2.083 -0.942 1.00 10.00 N ATOM 282 CA ASP A 18 3.097 -1.344 -1.820 1.00 10.00 C ATOM 283 C ASP A 18 4.108 -0.580 -0.958 1.00 10.00 C ATOM 284 O ASP A 18 5.297 -0.610 -1.218 1.00 10.00 O ATOM 285 CB ASP A 18 2.228 -0.377 -2.631 1.00 10.00 C ATOM 286 CG ASP A 18 3.119 0.560 -3.448 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.897 0.061 -4.243 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.008 1.760 -3.265 1.00 10.00 O ATOM 0 H ASP A 18 1.172 -1.774 -1.006 1.00 10.00 H new ATOM 0 HA ASP A 18 3.669 -2.007 -2.469 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.568 -0.936 -3.294 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.592 0.203 -1.962 1.00 10.00 H new ATOM 293 N PHE A 19 3.647 0.086 0.076 1.00 10.00 N ATOM 294 CA PHE A 19 4.587 0.831 0.969 1.00 10.00 C ATOM 295 C PHE A 19 5.619 -0.142 1.548 1.00 10.00 C ATOM 296 O PHE A 19 6.779 0.189 1.703 1.00 10.00 O ATOM 297 CB PHE A 19 3.716 1.415 2.085 1.00 10.00 C ATOM 298 CG PHE A 19 3.936 2.906 2.169 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.203 3.770 1.347 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.875 3.426 3.069 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.409 5.152 1.423 1.00 10.00 C ATOM 302 CE2 PHE A 19 5.081 4.808 3.146 1.00 10.00 C ATOM 303 CZ PHE A 19 4.347 5.671 2.323 1.00 10.00 C ATOM 0 H PHE A 19 2.663 0.144 0.338 1.00 10.00 H new ATOM 0 HA PHE A 19 5.131 1.613 0.439 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.665 1.202 1.889 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.964 0.946 3.037 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.478 3.370 0.654 1.00 10.00 H new ATOM 0 HD2 PHE A 19 5.440 2.760 3.704 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.844 5.818 0.787 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.805 5.209 3.840 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.505 6.738 2.383 1.00 10.00 H new ATOM 313 N LYS A 20 5.199 -1.351 1.846 1.00 10.00 N ATOM 314 CA LYS A 20 6.145 -2.369 2.394 1.00 10.00 C ATOM 315 C LYS A 20 7.223 -2.687 1.348 1.00 10.00 C ATOM 316 O LYS A 20 8.382 -2.854 1.677 1.00 10.00 O ATOM 317 CB LYS A 20 5.286 -3.607 2.679 1.00 10.00 C ATOM 318 CG LYS A 20 5.983 -4.488 3.721 1.00 10.00 C ATOM 319 CD LYS A 20 5.238 -4.395 5.056 1.00 10.00 C ATOM 320 CE LYS A 20 5.119 -5.794 5.674 1.00 10.00 C ATOM 321 NZ LYS A 20 4.429 -5.588 6.980 1.00 10.00 N ATOM 0 H LYS A 20 4.238 -1.674 1.732 1.00 10.00 H new ATOM 0 HA LYS A 20 6.657 -2.022 3.292 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.304 -3.305 3.042 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.126 -4.171 1.760 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.008 -5.523 3.379 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.018 -4.169 3.848 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.770 -3.730 5.736 1.00 10.00 H new ATOM 0 HD3 LYS A 20 4.247 -3.968 4.903 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.549 -6.462 5.029 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.100 -6.247 5.814 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.313 -6.504 7.460 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.998 -4.954 7.577 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.494 -5.163 6.816 1.00 10.00 H new ATOM 335 N THR A 21 6.851 -2.754 0.089 1.00 10.00 N ATOM 336 CA THR A 21 7.860 -3.041 -0.978 1.00 10.00 C ATOM 337 C THR A 21 8.766 -1.823 -1.171 1.00 10.00 C ATOM 338 O THR A 21 9.949 -1.958 -1.406 1.00 10.00 O ATOM 339 CB THR A 21 7.051 -3.321 -2.250 1.00 10.00 C ATOM 340 OG1 THR A 21 6.061 -4.302 -1.977 1.00 10.00 O ATOM 341 CG2 THR A 21 7.982 -3.830 -3.354 1.00 10.00 C ATOM 0 H THR A 21 5.895 -2.623 -0.242 1.00 10.00 H new ATOM 0 HA THR A 21 8.500 -3.886 -0.723 1.00 10.00 H new ATOM 0 HB THR A 21 6.570 -2.400 -2.580 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.543 -4.479 -2.790 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.403 -4.028 -4.256 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.740 -3.076 -3.567 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.467 -4.749 -3.026 1.00 10.00 H new ATOM 349 N TRP A 22 8.218 -0.636 -1.062 1.00 10.00 N ATOM 350 CA TRP A 22 9.048 0.598 -1.223 1.00 10.00 C ATOM 351 C TRP A 22 10.173 0.593 -0.186 1.00 10.00 C ATOM 352 O TRP A 22 11.336 0.737 -0.514 1.00 10.00 O ATOM 353 CB TRP A 22 8.091 1.762 -0.957 1.00 10.00 C ATOM 354 CG TRP A 22 8.727 3.043 -1.395 1.00 10.00 C ATOM 355 CD1 TRP A 22 8.486 3.670 -2.569 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.705 3.860 -0.686 1.00 10.00 C ATOM 357 NE1 TRP A 22 9.256 4.819 -2.627 1.00 10.00 N ATOM 358 CE2 TRP A 22 10.024 4.979 -1.490 1.00 10.00 C ATOM 359 CE3 TRP A 22 10.341 3.738 0.563 1.00 10.00 C ATOM 360 CZ2 TRP A 22 10.940 5.944 -1.069 1.00 10.00 C ATOM 361 CZ3 TRP A 22 11.264 4.707 0.989 1.00 10.00 C ATOM 362 CH2 TRP A 22 11.563 5.807 0.174 1.00 10.00 C ATOM 0 H TRP A 22 7.231 -0.469 -0.868 1.00 10.00 H new ATOM 0 HA TRP A 22 9.506 0.667 -2.210 1.00 10.00 H new ATOM 0 HB2 TRP A 22 7.155 1.607 -1.494 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.846 1.810 0.104 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.805 3.330 -3.335 1.00 10.00 H new ATOM 0 HE1 TRP A 22 9.256 5.468 -3.414 1.00 10.00 H new ATOM 0 HE3 TRP A 22 10.118 2.894 1.198 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 11.166 6.791 -1.700 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.746 4.604 1.950 1.00 10.00 H new ATOM 0 HH2 TRP A 22 12.275 6.548 0.506 1.00 10.00 H new ATOM 373 N LEU A 23 9.822 0.423 1.063 1.00 10.00 N ATOM 374 CA LEU A 23 10.854 0.399 2.146 1.00 10.00 C ATOM 375 C LEU A 23 11.785 -0.810 1.968 1.00 10.00 C ATOM 376 O LEU A 23 12.974 -0.721 2.210 1.00 10.00 O ATOM 377 CB LEU A 23 10.062 0.290 3.454 1.00 10.00 C ATOM 378 CG LEU A 23 9.339 1.614 3.731 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.227 1.390 4.759 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.336 2.639 4.277 1.00 10.00 C ATOM 0 H LEU A 23 8.861 0.299 1.382 1.00 10.00 H new ATOM 0 HA LEU A 23 11.487 1.286 2.132 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.339 -0.523 3.386 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.734 0.052 4.279 1.00 10.00 H new ATOM 0 HG LEU A 23 8.905 1.986 2.803 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.716 2.333 4.953 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.513 0.663 4.371 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.659 1.014 5.686 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.821 3.579 4.473 1.00 10.00 H new ATOM 0 HD22 LEU A 23 10.773 2.264 5.203 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.126 2.804 3.544 1.00 10.00 H new ATOM 392 N LYS A 24 11.254 -1.932 1.534 1.00 10.00 N ATOM 393 CA LYS A 24 12.111 -3.140 1.325 1.00 10.00 C ATOM 394 C LYS A 24 13.045 -2.914 0.130 1.00 10.00 C ATOM 395 O LYS A 24 14.219 -3.229 0.182 1.00 10.00 O ATOM 396 CB LYS A 24 11.133 -4.285 1.042 1.00 10.00 C ATOM 397 CG LYS A 24 11.866 -5.627 1.134 1.00 10.00 C ATOM 398 CD LYS A 24 10.877 -6.724 1.540 1.00 10.00 C ATOM 399 CE LYS A 24 11.460 -8.099 1.196 1.00 10.00 C ATOM 400 NZ LYS A 24 10.747 -8.530 -0.041 1.00 10.00 N ATOM 0 H LYS A 24 10.266 -2.060 1.317 1.00 10.00 H new ATOM 0 HA LYS A 24 12.741 -3.357 2.187 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.311 -4.259 1.758 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.696 -4.166 0.051 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.322 -5.871 0.174 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.674 -5.563 1.863 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.670 -6.663 2.608 1.00 10.00 H new ATOM 0 HD3 LYS A 24 9.928 -6.581 1.023 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.536 -8.040 1.030 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.302 -8.808 2.009 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.096 -9.465 -0.335 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 9.726 -8.585 0.148 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.922 -7.841 -0.800 1.00 10.00 H new ATOM 414 N ALA A 25 12.531 -2.356 -0.941 1.00 10.00 N ATOM 415 CA ALA A 25 13.382 -2.089 -2.144 1.00 10.00 C ATOM 416 C ALA A 25 14.492 -1.090 -1.799 1.00 10.00 C ATOM 417 O ALA A 25 15.599 -1.193 -2.287 1.00 10.00 O ATOM 418 CB ALA A 25 12.430 -1.495 -3.185 1.00 10.00 C ATOM 0 H ALA A 25 11.555 -2.073 -1.033 1.00 10.00 H new ATOM 0 HA ALA A 25 13.871 -2.992 -2.509 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.982 -1.272 -4.098 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.639 -2.212 -3.405 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.990 -0.578 -2.794 1.00 10.00 H new ATOM 424 N LYS A 26 14.205 -0.126 -0.955 1.00 10.00 N ATOM 425 CA LYS A 26 15.242 0.879 -0.566 1.00 10.00 C ATOM 426 C LYS A 26 16.328 0.222 0.304 1.00 10.00 C ATOM 427 O LYS A 26 17.465 0.653 0.316 1.00 10.00 O ATOM 428 CB LYS A 26 14.476 1.936 0.232 1.00 10.00 C ATOM 429 CG LYS A 26 15.401 3.108 0.571 1.00 10.00 C ATOM 430 CD LYS A 26 15.732 3.087 2.067 1.00 10.00 C ATOM 431 CE LYS A 26 14.571 3.697 2.863 1.00 10.00 C ATOM 432 NZ LYS A 26 13.961 2.559 3.611 1.00 10.00 N ATOM 0 H LYS A 26 13.293 0.007 -0.518 1.00 10.00 H new ATOM 0 HA LYS A 26 15.752 1.305 -1.430 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.622 2.291 -0.345 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.081 1.497 1.148 1.00 10.00 H new ATOM 0 HG2 LYS A 26 16.318 3.042 -0.015 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.921 4.051 0.308 1.00 10.00 H new ATOM 0 HD2 LYS A 26 15.912 2.063 2.395 1.00 10.00 H new ATOM 0 HD3 LYS A 26 16.648 3.647 2.254 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.926 4.470 3.545 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.844 4.166 2.200 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 13.421 2.926 4.421 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.325 2.031 2.981 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.712 1.927 3.954 1.00 10.00 H new