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 2.462 0.285 4.462 1.00 0.00 N ATOM 335 CA PHE A 18 2.162 0.433 5.898 1.00 0.00 C ATOM 336 C PHE A 18 2.493 -0.835 6.705 1.00 0.00 C ATOM 337 O PHE A 18 3.084 -0.736 7.781 1.00 0.00 O ATOM 338 CB PHE A 18 0.697 0.852 6.088 1.00 0.00 C ATOM 339 CG PHE A 18 0.323 1.178 7.523 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.464 2.492 8.009 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.172 0.169 8.374 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.100 2.799 9.333 1.00 0.00 C ATOM 343 CE2 PHE A 18 -0.535 0.477 9.698 1.00 0.00 C ATOM 344 CZ PHE A 18 -0.405 1.793 10.175 1.00 0.00 C ATOM 0 HA PHE A 18 2.808 1.218 6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.497 1.724 5.465 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.052 0.050 5.730 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.853 3.266 7.364 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.273 -0.842 8.009 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.209 3.808 9.703 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.914 -0.298 10.348 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.693 2.031 11.188 1.00 0.00 H new ATOM 354 N ILE A 19 2.179 -2.026 6.175 1.00 0.00 N ATOM 355 CA ILE A 19 2.526 -3.320 6.795 1.00 0.00 C ATOM 356 C ILE A 19 4.046 -3.442 6.989 1.00 0.00 C ATOM 357 O ILE A 19 4.496 -3.839 8.062 1.00 0.00 O ATOM 358 CB ILE A 19 1.970 -4.522 5.987 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.444 -4.405 5.760 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.291 -5.844 6.714 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.121 -5.443 4.781 1.00 0.00 C ATOM 0 H ILE A 19 1.672 -2.123 5.295 1.00 0.00 H new ATOM 0 HA ILE A 19 2.050 -3.347 7.775 1.00 0.00 H new ATOM 0 HB ILE A 19 2.455 -4.514 5.011 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.065 -4.509 6.718 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.218 -3.406 5.386 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.896 -6.681 6.138 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.371 -5.951 6.815 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.833 -5.836 7.703 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.196 -5.296 4.675 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.359 -5.326 3.809 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.072 -6.446 5.162 1.00 0.00 H new ATOM 373 N MET A 20 4.846 -3.071 5.985 1.00 0.00 N ATOM 374 CA MET A 20 6.316 -3.071 6.069 1.00 0.00 C ATOM 375 C MET A 20 6.857 -2.011 7.042 1.00 0.00 C ATOM 376 O MET A 20 7.745 -2.316 7.844 1.00 0.00 O ATOM 377 CB MET A 20 6.919 -2.884 4.667 1.00 0.00 C ATOM 378 CG MET A 20 6.660 -4.104 3.767 1.00 0.00 C ATOM 379 SD MET A 20 8.149 -5.058 3.352 1.00 0.00 S ATOM 380 CE MET A 20 8.757 -4.086 1.944 1.00 0.00 C ATOM 0 H MET A 20 4.492 -2.759 5.081 1.00 0.00 H new ATOM 0 HA MET A 20 6.619 -4.038 6.470 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.493 -1.994 4.204 1.00 0.00 H new ATOM 0 HB3 MET A 20 7.993 -2.717 4.752 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.948 -4.763 4.264 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.190 -3.766 2.843 1.00 0.00 H new ATOM 0 HE1 MET A 20 9.674 -4.534 1.561 1.00 0.00 H new ATOM 0 HE2 MET A 20 8.003 -4.075 1.157 1.00 0.00 H new ATOM 0 HE3 MET A 20 8.959 -3.065 2.267 1.00 0.00 H new ATOM 390 N ILE A 21 6.319 -0.783 7.013 1.00 0.00 N ATOM 391 CA ILE A 21 6.727 0.324 7.896 1.00 0.00 C ATOM 392 C ILE A 21 6.469 -0.042 9.365 1.00 0.00 C ATOM 393 O ILE A 21 7.399 -0.058 10.171 1.00 0.00 O ATOM 394 CB ILE A 21 5.987 1.629 7.497 1.00 0.00 C ATOM 395 CG1 ILE A 21 6.420 2.124 6.097 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.239 2.748 8.524 1.00 0.00 C ATOM 397 CD1 ILE A 21 5.432 3.127 5.477 1.00 0.00 C ATOM 0 H ILE A 21 5.575 -0.525 6.365 1.00 0.00 H new ATOM 0 HA ILE A 21 7.797 0.497 7.780 1.00 0.00 H new ATOM 0 HB ILE A 21 4.924 1.391 7.475 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.402 2.590 6.171 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.523 1.267 5.432 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.708 3.649 8.218 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.880 2.431 9.503 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.307 2.957 8.579 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.794 3.435 4.496 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.454 2.657 5.372 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.347 4.001 6.123 1.00 0.00 H new ATOM 409 N VAL A 22 5.238 -0.426 9.721 1.00 0.00 N ATOM 410 CA VAL A 22 4.895 -0.821 11.099 1.00 0.00 C ATOM 411 C VAL A 22 5.535 -2.154 11.466 1.00 0.00 C ATOM 412 O VAL A 22 5.997 -2.299 12.593 1.00 0.00 O ATOM 413 CB VAL A 22 3.373 -0.858 11.326 1.00 0.00 C ATOM 414 CG1 VAL A 22 3.009 -1.209 12.776 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.774 0.526 11.040 1.00 0.00 C ATOM 0 H VAL A 22 4.454 -0.473 9.070 1.00 0.00 H new ATOM 0 HA VAL A 22 5.302 -0.057 11.761 1.00 0.00 H new ATOM 0 HB VAL A 22 2.977 -1.622 10.657 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.925 -1.223 12.886 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.411 -2.191 13.025 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.432 -0.463 13.448 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.696 0.497 11.202 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.221 1.261 11.709 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.978 0.804 10.006 1.00 0.00 H new ATOM 425 N GLY A 23 5.672 -3.095 10.530 1.00 0.00 N ATOM 426 CA GLY A 23 6.327 -4.383 10.763 1.00 0.00 C ATOM 427 C GLY A 23 7.773 -4.275 11.279 1.00 0.00 C ATOM 428 O GLY A 23 8.255 -5.195 11.945 1.00 0.00 O ATOM 0 H GLY A 23 5.327 -2.982 9.577 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.738 -4.952 11.483 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.327 -4.951 9.832 1.00 0.00 H new ATOM 432 N GLY A 24 8.450 -3.149 11.011 1.00 0.00 N ATOM 433 CA GLY A 24 9.794 -2.826 11.506 1.00 0.00 C ATOM 434 C GLY A 24 9.823 -1.750 12.600 1.00 0.00 C ATOM 435 O GLY A 24 10.758 -1.728 13.403 1.00 0.00 O ATOM 0 H GLY A 24 8.062 -2.412 10.422 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.253 -3.735 11.895 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.406 -2.492 10.668 1.00 0.00 H new ATOM 439 N LEU A 25 8.813 -0.869 12.685 1.00 0.00 N ATOM 440 CA LEU A 25 8.707 0.181 13.715 1.00 0.00 C ATOM 441 C LEU A 25 7.961 -0.250 14.991 1.00 0.00 C ATOM 442 O LEU A 25 8.160 0.359 16.041 1.00 0.00 O ATOM 443 CB LEU A 25 8.044 1.439 13.126 1.00 0.00 C ATOM 444 CG LEU A 25 8.878 2.199 12.076 1.00 0.00 C ATOM 445 CD1 LEU A 25 8.103 3.440 11.634 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.234 2.661 12.615 1.00 0.00 C ATOM 0 H LEU A 25 8.032 -0.865 12.029 1.00 0.00 H new ATOM 0 HA LEU A 25 9.731 0.393 14.021 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.096 1.150 12.672 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.811 2.122 13.943 1.00 0.00 H new ATOM 0 HG LEU A 25 9.058 1.510 11.250 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.684 3.986 10.891 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.150 3.138 11.200 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.922 4.082 12.496 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.776 3.190 11.831 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.080 3.328 13.463 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.813 1.795 12.935 1.00 0.00 H new ATOM 458 N VAL A 26 7.139 -1.305 14.953 1.00 0.00 N ATOM 459 CA VAL A 26 6.408 -1.831 16.125 1.00 0.00 C ATOM 460 C VAL A 26 7.351 -2.370 17.214 1.00 0.00 C ATOM 461 O VAL A 26 7.035 -2.300 18.404 1.00 0.00 O ATOM 462 CB VAL A 26 5.369 -2.884 15.683 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.985 -4.204 15.192 1.00 0.00 C ATOM 464 CG2 VAL A 26 4.348 -3.195 16.779 1.00 0.00 C ATOM 0 H VAL A 26 6.956 -1.829 14.097 1.00 0.00 H new ATOM 0 HA VAL A 26 5.873 -0.998 16.582 1.00 0.00 H new ATOM 0 HB VAL A 26 4.866 -2.414 14.838 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.190 -4.890 14.900 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.629 -4.008 14.334 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.574 -4.651 15.993 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.641 -3.941 16.416 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.864 -3.581 17.658 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.811 -2.285 17.045 1.00 0.00 H new ATOM 474 N LYS A 27 8.529 -2.866 16.810 1.00 0.00 N ATOM 475 CA LYS A 27 9.593 -3.390 17.687 1.00 0.00 C ATOM 476 C LYS A 27 10.646 -2.348 18.108 1.00 0.00 C ATOM 477 O LYS A 27 11.361 -2.575 19.087 1.00 0.00 O ATOM 478 CB LYS A 27 10.205 -4.638 17.015 1.00 0.00 C ATOM 479 CG LYS A 27 11.163 -4.342 15.843 1.00 0.00 C ATOM 480 CD LYS A 27 12.631 -4.171 16.286 1.00 0.00 C ATOM 481 CE LYS A 27 13.527 -5.239 15.644 1.00 0.00 C ATOM 482 NZ LYS A 27 14.833 -5.356 16.344 1.00 0.00 N ATOM 0 H LYS A 27 8.780 -2.916 15.823 1.00 0.00 H new ATOM 0 HA LYS A 27 9.142 -3.671 18.639 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.744 -5.211 17.769 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.395 -5.271 16.652 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.101 -5.154 15.118 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.836 -3.435 15.335 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.985 -3.179 16.008 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.697 -4.240 17.372 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.016 -6.202 15.664 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.697 -4.990 14.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.410 -6.087 15.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.331 -4.444 16.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.672 -5.619 17.337 1.00 0.00 H new