USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 88 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 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 3.077 -0.066 3.949 1.00 0.00 N ATOM 335 CA PHE A 18 2.693 0.408 5.287 1.00 0.00 C ATOM 336 C PHE A 18 2.793 -0.723 6.322 1.00 0.00 C ATOM 337 O PHE A 18 3.369 -0.527 7.389 1.00 0.00 O ATOM 338 CB PHE A 18 1.281 1.014 5.250 1.00 0.00 C ATOM 339 CG PHE A 18 0.758 1.500 6.591 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.995 2.824 7.011 1.00 0.00 C ATOM 341 CD2 PHE A 18 0.019 0.630 7.417 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.495 3.272 8.249 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.475 1.076 8.656 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.239 2.399 9.071 1.00 0.00 C ATOM 0 HA PHE A 18 3.389 1.189 5.593 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.279 1.850 4.551 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.591 0.267 4.856 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.561 3.496 6.383 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.169 -0.384 7.097 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.676 4.288 8.568 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.035 0.403 9.288 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.621 2.744 10.020 1.00 0.00 H new ATOM 354 N ILE A 19 2.304 -1.922 5.985 1.00 0.00 N ATOM 355 CA ILE A 19 2.398 -3.119 6.836 1.00 0.00 C ATOM 356 C ILE A 19 3.867 -3.467 7.133 1.00 0.00 C ATOM 357 O ILE A 19 4.201 -3.768 8.276 1.00 0.00 O ATOM 358 CB ILE A 19 1.649 -4.326 6.215 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.189 -3.969 5.843 1.00 0.00 C ATOM 360 CG2 ILE A 19 1.676 -5.513 7.198 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.523 -5.054 5.026 1.00 0.00 C ATOM 0 H ILE A 19 1.824 -2.093 5.101 1.00 0.00 H new ATOM 0 HA ILE A 19 1.907 -2.889 7.782 1.00 0.00 H new ATOM 0 HB ILE A 19 2.160 -4.602 5.293 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.375 -3.787 6.758 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.185 -3.038 5.275 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.149 -6.360 6.760 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.709 -5.794 7.401 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.189 -5.225 8.130 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.541 -4.733 4.803 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.017 -5.221 4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.552 -5.981 5.599 1.00 0.00 H new ATOM 373 N MET A 20 4.758 -3.390 6.137 1.00 0.00 N ATOM 374 CA MET A 20 6.198 -3.631 6.327 1.00 0.00 C ATOM 375 C MET A 20 6.864 -2.568 7.215 1.00 0.00 C ATOM 376 O MET A 20 7.576 -2.901 8.158 1.00 0.00 O ATOM 377 CB MET A 20 6.938 -3.727 4.982 1.00 0.00 C ATOM 378 CG MET A 20 6.307 -4.715 3.994 1.00 0.00 C ATOM 379 SD MET A 20 7.513 -5.566 2.938 1.00 0.00 S ATOM 380 CE MET A 20 6.389 -6.434 1.812 1.00 0.00 C ATOM 0 H MET A 20 4.504 -3.159 5.177 1.00 0.00 H new ATOM 0 HA MET A 20 6.275 -4.589 6.841 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.967 -2.739 4.523 1.00 0.00 H new ATOM 0 HB3 MET A 20 7.971 -4.023 5.167 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.738 -5.459 4.552 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.598 -4.180 3.362 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.969 -7.011 1.092 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.749 -7.106 2.383 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.772 -5.708 1.283 1.00 0.00 H new ATOM 390 N ILE A 21 6.626 -1.279 6.919 1.00 0.00 N ATOM 391 CA ILE A 21 7.199 -0.125 7.632 1.00 0.00 C ATOM 392 C ILE A 21 6.732 -0.110 9.094 1.00 0.00 C ATOM 393 O ILE A 21 7.554 -0.142 10.017 1.00 0.00 O ATOM 394 CB ILE A 21 6.820 1.186 6.899 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.478 1.292 5.502 1.00 0.00 C ATOM 396 CG2 ILE A 21 7.229 2.414 7.736 1.00 0.00 C ATOM 397 CD1 ILE A 21 6.732 2.253 4.561 1.00 0.00 C ATOM 0 H ILE A 21 6.011 -1.003 6.154 1.00 0.00 H new ATOM 0 HA ILE A 21 8.286 -0.209 7.638 1.00 0.00 H new ATOM 0 HB ILE A 21 5.738 1.164 6.768 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.508 1.629 5.616 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.515 0.302 5.047 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.954 3.325 7.204 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.716 2.386 8.697 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.307 2.400 7.900 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.240 2.286 3.597 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.709 1.904 4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.718 3.252 4.998 1.00 0.00 H new ATOM 409 N VAL A 22 5.421 -0.142 9.331 1.00 0.00 N ATOM 410 CA VAL A 22 4.828 -0.176 10.680 1.00 0.00 C ATOM 411 C VAL A 22 5.161 -1.484 11.386 1.00 0.00 C ATOM 412 O VAL A 22 5.428 -1.457 12.582 1.00 0.00 O ATOM 413 CB VAL A 22 3.308 0.067 10.636 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.661 0.035 12.028 1.00 0.00 C ATOM 415 CG2 VAL A 22 3.006 1.437 9.996 1.00 0.00 C ATOM 0 H VAL A 22 4.726 -0.145 8.585 1.00 0.00 H new ATOM 0 HA VAL A 22 5.268 0.638 11.257 1.00 0.00 H new ATOM 0 HB VAL A 22 2.886 -0.744 10.042 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.590 0.212 11.935 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.829 -0.940 12.485 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.104 0.810 12.653 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.928 1.597 9.971 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.476 2.225 10.584 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.400 1.459 8.980 1.00 0.00 H new ATOM 425 N GLY A 23 5.260 -2.606 10.673 1.00 0.00 N ATOM 426 CA GLY A 23 5.628 -3.906 11.243 1.00 0.00 C ATOM 427 C GLY A 23 6.977 -3.925 11.986 1.00 0.00 C ATOM 428 O GLY A 23 7.175 -4.764 12.866 1.00 0.00 O ATOM 0 H GLY A 23 5.085 -2.640 9.669 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.844 -4.220 11.933 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.660 -4.643 10.441 1.00 0.00 H new ATOM 432 N GLY A 24 7.886 -2.991 11.668 1.00 0.00 N ATOM 433 CA GLY A 24 9.178 -2.796 12.344 1.00 0.00 C ATOM 434 C GLY A 24 9.261 -1.534 13.217 1.00 0.00 C ATOM 435 O GLY A 24 10.093 -1.482 14.126 1.00 0.00 O ATOM 0 H GLY A 24 7.737 -2.328 10.907 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.382 -3.667 12.967 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.964 -2.752 11.590 1.00 0.00 H new ATOM 439 N LEU A 25 8.405 -0.529 12.985 1.00 0.00 N ATOM 440 CA LEU A 25 8.340 0.713 13.775 1.00 0.00 C ATOM 441 C LEU A 25 7.362 0.645 14.961 1.00 0.00 C ATOM 442 O LEU A 25 7.577 1.336 15.954 1.00 0.00 O ATOM 443 CB LEU A 25 7.981 1.901 12.861 1.00 0.00 C ATOM 444 CG LEU A 25 9.052 2.275 11.817 1.00 0.00 C ATOM 445 CD1 LEU A 25 8.521 3.412 10.944 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.362 2.758 12.446 1.00 0.00 C ATOM 0 H LEU A 25 7.723 -0.555 12.227 1.00 0.00 H new ATOM 0 HA LEU A 25 9.331 0.853 14.206 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.053 1.669 12.338 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.786 2.773 13.485 1.00 0.00 H new ATOM 0 HG LEU A 25 9.259 1.371 11.245 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.273 3.683 10.203 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.612 3.088 10.437 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.299 4.277 11.569 1.00 0.00 H new ATOM 0 HD21 LEU A 25 11.074 3.005 11.659 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.170 3.643 13.053 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.776 1.970 13.075 1.00 0.00 H new ATOM 458 N VAL A 26 6.323 -0.197 14.918 1.00 0.00 N ATOM 459 CA VAL A 26 5.316 -0.349 15.992 1.00 0.00 C ATOM 460 C VAL A 26 5.923 -0.818 17.321 1.00 0.00 C ATOM 461 O VAL A 26 5.438 -0.456 18.395 1.00 0.00 O ATOM 462 CB VAL A 26 4.170 -1.275 15.530 1.00 0.00 C ATOM 463 CG1 VAL A 26 4.576 -2.750 15.374 1.00 0.00 C ATOM 464 CG2 VAL A 26 2.936 -1.198 16.436 1.00 0.00 C ATOM 0 H VAL A 26 6.149 -0.809 14.120 1.00 0.00 H new ATOM 0 HA VAL A 26 4.904 0.641 16.188 1.00 0.00 H new ATOM 0 HB VAL A 26 3.918 -0.888 14.543 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.714 -3.332 15.047 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.372 -2.832 14.633 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.930 -3.133 16.331 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.166 -1.871 16.059 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.210 -1.491 17.450 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.554 -0.177 16.444 1.00 0.00 H new ATOM 474 N LYS A 27 7.021 -1.584 17.252 1.00 0.00 N ATOM 475 CA LYS A 27 7.774 -2.112 18.401 1.00 0.00 C ATOM 476 C LYS A 27 8.808 -1.135 18.997 1.00 0.00 C ATOM 477 O LYS A 27 9.283 -1.380 20.107 1.00 0.00 O ATOM 478 CB LYS A 27 8.398 -3.464 17.999 1.00 0.00 C ATOM 479 CG LYS A 27 9.643 -3.385 17.089 1.00 0.00 C ATOM 480 CD LYS A 27 10.947 -3.566 17.884 1.00 0.00 C ATOM 481 CE LYS A 27 12.195 -3.646 16.994 1.00 0.00 C ATOM 482 NZ LYS A 27 12.681 -2.306 16.579 1.00 0.00 N ATOM 0 H LYS A 27 7.426 -1.865 16.359 1.00 0.00 H new ATOM 0 HA LYS A 27 7.069 -2.257 19.220 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.669 -4.002 18.907 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.637 -4.057 17.492 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.578 -4.153 16.318 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.659 -2.422 16.579 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.058 -2.735 18.580 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.877 -4.475 18.482 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.988 -4.167 17.531 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.968 -4.238 16.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.525 -2.413 15.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.936 -1.817 16.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.924 -1.748 17.423 1.00 0.00 H new