USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -51:sc= 0.136 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.255 0.724 2.666 1.00 0.00 N ATOM 324 CA ALA A 22 3.269 0.461 1.648 1.00 0.00 C ATOM 325 C ALA A 22 4.055 1.704 1.297 1.00 0.00 C ATOM 326 O ALA A 22 5.195 1.626 0.808 1.00 0.00 O ATOM 327 CB ALA A 22 2.551 -0.146 0.429 1.00 0.00 C ATOM 0 HA ALA A 22 4.011 -0.243 2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.279 -0.356 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.056 -1.072 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.809 0.560 0.055 1.00 0.00 H new ATOM 333 N ARG A 23 3.466 2.866 1.499 1.00 0.00 N ATOM 334 CA ARG A 23 4.097 4.132 1.126 1.00 0.00 C ATOM 335 C ARG A 23 5.076 4.606 2.175 1.00 0.00 C ATOM 336 O ARG A 23 5.986 5.404 1.894 1.00 0.00 O ATOM 337 CB ARG A 23 2.986 5.189 0.866 1.00 0.00 C ATOM 338 CG ARG A 23 3.309 6.609 1.404 1.00 0.00 C ATOM 339 CD ARG A 23 3.197 6.672 2.940 1.00 0.00 C ATOM 340 NE ARG A 23 2.663 8.008 3.305 1.00 0.00 N ATOM 341 CZ ARG A 23 1.628 8.257 4.094 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.917 7.340 4.681 1.00 0.00 N ATOM 343 NH2 ARG A 23 1.310 9.488 4.289 1.00 0.00 N ATOM 0 H ARG A 23 2.544 2.967 1.923 1.00 0.00 H new ATOM 0 HA ARG A 23 4.677 3.983 0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.807 5.253 -0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.059 4.843 1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.316 6.894 1.100 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.625 7.332 0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.538 5.885 3.307 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.172 6.512 3.400 1.00 0.00 H new ATOM 0 HE ARG A 23 3.141 8.817 2.908 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.144 6.355 4.546 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.132 7.606 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.848 10.231 3.843 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.519 9.722 4.890 1.00 0.00 H new ATOM 357 N GLU A 24 4.905 4.157 3.405 1.00 0.00 N ATOM 358 CA GLU A 24 5.878 4.420 4.464 1.00 0.00 C ATOM 359 C GLU A 24 6.987 3.395 4.447 1.00 0.00 C ATOM 360 O GLU A 24 8.167 3.703 4.663 1.00 0.00 O ATOM 361 CB GLU A 24 5.138 4.426 5.830 1.00 0.00 C ATOM 362 CG GLU A 24 3.852 5.312 5.939 1.00 0.00 C ATOM 363 CD GLU A 24 2.814 4.960 7.007 1.00 0.00 C ATOM 364 OE1 GLU A 24 2.483 3.810 7.262 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.296 6.046 7.647 1.00 0.00 O ATOM 0 H GLU A 24 4.100 3.606 3.702 1.00 0.00 H new ATOM 0 HA GLU A 24 6.342 5.393 4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.863 3.399 6.071 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.842 4.755 6.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.171 6.340 6.112 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.352 5.292 4.971 1.00 0.00 H new ATOM 372 N LEU A 25 6.621 2.148 4.218 1.00 0.00 N ATOM 373 CA LEU A 25 7.596 1.079 4.013 1.00 0.00 C ATOM 374 C LEU A 25 8.440 1.315 2.782 1.00 0.00 C ATOM 375 O LEU A 25 9.546 0.768 2.643 1.00 0.00 O ATOM 376 CB LEU A 25 6.877 -0.300 3.933 1.00 0.00 C ATOM 377 CG LEU A 25 7.357 -1.327 2.870 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.045 -2.755 3.341 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.728 -1.087 1.488 1.00 0.00 C ATOM 0 H LEU A 25 5.649 1.843 4.168 1.00 0.00 H new ATOM 0 HA LEU A 25 8.270 1.076 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.958 -0.773 4.911 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.818 -0.112 3.757 1.00 0.00 H new ATOM 0 HG LEU A 25 8.434 -1.195 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.385 -3.468 2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.558 -2.948 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.970 -2.864 3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.099 -1.833 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.643 -1.166 1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.995 -0.091 1.135 1.00 0.00 H new ATOM 391 N ILE A 26 7.937 2.104 1.852 1.00 0.00 N ATOM 392 CA ILE A 26 8.675 2.442 0.637 1.00 0.00 C ATOM 393 C ILE A 26 9.909 3.256 0.950 1.00 0.00 C ATOM 394 O ILE A 26 10.893 3.261 0.195 1.00 0.00 O ATOM 395 CB ILE A 26 7.746 3.171 -0.419 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.120 2.229 -1.496 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.470 4.339 -1.158 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.722 2.629 -2.010 1.00 0.00 C ATOM 0 H ILE A 26 7.012 2.529 1.911 1.00 0.00 H new ATOM 0 HA ILE A 26 9.009 1.508 0.184 1.00 0.00 H new ATOM 0 HB ILE A 26 6.938 3.563 0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.799 2.181 -2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.059 1.223 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.784 4.801 -1.869 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.795 5.084 -0.431 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.337 3.950 -1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.387 1.905 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.019 2.646 -1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.771 3.619 -2.464 1.00 0.00 H new ATOM 410 N SER A 27 9.873 3.984 2.050 1.00 0.00 N ATOM 411 CA SER A 27 11.053 4.686 2.549 1.00 0.00 C ATOM 412 C SER A 27 12.064 3.710 3.105 1.00 0.00 C ATOM 413 O SER A 27 13.281 3.860 2.934 1.00 0.00 O ATOM 414 CB SER A 27 10.659 5.759 3.594 1.00 0.00 C ATOM 415 OG SER A 27 11.561 5.812 4.705 1.00 0.00 O ATOM 0 H SER A 27 9.037 4.108 2.622 1.00 0.00 H new ATOM 0 HA SER A 27 11.522 5.203 1.712 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.628 6.736 3.111 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.653 5.552 3.959 1.00 0.00 H new ATOM 0 HG SER A 27 11.267 6.505 5.332 1.00 0.00 H new ATOM 421 N ARG A 28 11.576 2.704 3.807 1.00 0.00 N ATOM 422 CA ARG A 28 12.417 1.599 4.260 1.00 0.00 C ATOM 423 C ARG A 28 13.037 0.854 3.100 1.00 0.00 C ATOM 424 O ARG A 28 14.122 0.260 3.219 1.00 0.00 O ATOM 425 CB ARG A 28 11.562 0.651 5.146 1.00 0.00 C ATOM 426 CG ARG A 28 12.206 -0.731 5.435 1.00 0.00 C ATOM 427 CD ARG A 28 11.468 -1.882 4.740 1.00 0.00 C ATOM 428 NE ARG A 28 12.477 -2.860 4.258 1.00 0.00 N ATOM 429 CZ ARG A 28 12.264 -4.155 4.067 1.00 0.00 C ATOM 430 NH1 ARG A 28 11.129 -4.752 4.282 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.251 -4.862 3.641 1.00 0.00 N ATOM 0 H ARG A 28 10.596 2.625 4.080 1.00 0.00 H new ATOM 0 HA ARG A 28 13.244 1.999 4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.361 1.148 6.095 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.600 0.492 4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.245 -0.719 5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.214 -0.906 6.511 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.775 -2.361 5.432 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.876 -1.505 3.906 1.00 0.00 H new ATOM 0 HE ARG A 28 13.412 -2.506 4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.328 -4.219 4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.039 -5.754 4.112 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.154 -4.422 3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.130 -5.862 3.481 1.00 0.00 H new ATOM 445 N ILE A 29 12.384 0.876 1.954 1.00 0.00 N ATOM 446 CA ILE A 29 12.806 0.083 0.802 1.00 0.00 C ATOM 447 C ILE A 29 13.901 0.787 0.034 1.00 0.00 C ATOM 448 O ILE A 29 14.820 0.163 -0.513 1.00 0.00 O ATOM 449 CB ILE A 29 11.577 -0.283 -0.127 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.808 -1.578 0.290 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.972 -0.417 -1.630 1.00 0.00 C ATOM 452 CD1 ILE A 29 11.576 -2.565 1.195 1.00 0.00 C ATOM 0 H ILE A 29 11.550 1.439 1.790 1.00 0.00 H new ATOM 0 HA ILE A 29 13.217 -0.856 1.172 1.00 0.00 H new ATOM 0 HB ILE A 29 10.909 0.567 0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.893 -1.283 0.804 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.509 -2.105 -0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.089 -0.669 -2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.385 0.528 -1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.718 -1.204 -1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.942 -3.423 1.418 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.477 -2.902 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.852 -2.067 2.125 1.00 0.00 H new ATOM 464 N LYS A 30 13.830 2.105 -0.008 1.00 0.00 N ATOM 465 CA LYS A 30 14.782 2.913 -0.765 1.00 0.00 C ATOM 466 C LYS A 30 16.179 2.785 -0.203 1.00 0.00 C ATOM 467 O LYS A 30 17.182 2.907 -0.921 1.00 0.00 O ATOM 468 CB LYS A 30 14.320 4.397 -0.765 1.00 0.00 C ATOM 469 CG LYS A 30 14.326 5.051 0.639 1.00 0.00 C ATOM 470 CD LYS A 30 15.714 5.300 1.235 1.00 0.00 C ATOM 471 CE LYS A 30 16.461 6.329 0.375 1.00 0.00 C ATOM 472 NZ LYS A 30 17.830 6.498 0.892 1.00 0.00 N ATOM 0 H LYS A 30 13.116 2.648 0.478 1.00 0.00 H new ATOM 0 HA LYS A 30 14.811 2.548 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.970 4.971 -1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.313 4.455 -1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.797 6.002 0.582 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.764 4.414 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 30 15.623 5.663 2.259 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.277 4.367 1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 30 16.491 5.998 -0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.934 7.283 0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 18.337 7.195 0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.791 6.832 1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 18.330 5.587 0.855 1.00 0.00 H new ATOM 486 N GLN A 31 16.273 2.568 1.095 1.00 0.00 N ATOM 487 CA GLN A 31 17.559 2.450 1.780 1.00 0.00 C ATOM 488 C GLN A 31 18.016 1.013 1.864 1.00 0.00 C ATOM 489 O GLN A 31 18.451 0.534 2.924 1.00 0.00 O ATOM 490 CB GLN A 31 17.417 3.063 3.192 1.00 0.00 C ATOM 491 CG GLN A 31 18.604 3.956 3.684 1.00 0.00 C ATOM 492 CD GLN A 31 18.770 4.217 5.186 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.822 4.561 5.875 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.936 4.046 5.755 1.00 0.00 N ATOM 0 H GLN A 31 15.465 2.468 1.709 1.00 0.00 H new ATOM 0 HA GLN A 31 18.318 2.988 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.506 3.662 3.215 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.282 2.250 3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.527 3.501 3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.513 4.924 3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.739 3.759 5.196 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.042 4.200 6.758 1.00 0.00 H new ATOM 503 N SER A 32 17.954 0.302 0.754 1.00 0.00 N ATOM 504 CA SER A 32 18.338 -1.107 0.716 1.00 0.00 C ATOM 505 C SER A 32 18.439 -1.612 -0.704 1.00 0.00 C ATOM 506 O SER A 32 18.105 -2.766 -1.010 1.00 0.00 O ATOM 507 CB SER A 32 17.355 -1.965 1.553 1.00 0.00 C ATOM 508 OG SER A 32 17.852 -3.281 1.819 1.00 0.00 O ATOM 0 H SER A 32 17.640 0.675 -0.142 1.00 0.00 H new ATOM 0 HA SER A 32 19.328 -1.198 1.162 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.154 -1.460 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.405 -2.041 1.024 1.00 0.00 H new ATOM 0 HG SER A 32 18.141 -3.697 0.980 1.00 0.00 H new