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 3.117 0.647 4.034 1.00 0.00 N ATOM 335 CA PHE A 18 2.768 0.921 5.434 1.00 0.00 C ATOM 336 C PHE A 18 2.842 -0.340 6.310 1.00 0.00 C ATOM 337 O PHE A 18 3.398 -0.293 7.408 1.00 0.00 O ATOM 338 CB PHE A 18 1.377 1.572 5.505 1.00 0.00 C ATOM 339 CG PHE A 18 1.018 2.136 6.867 1.00 0.00 C ATOM 340 CD1 PHE A 18 0.394 1.321 7.833 1.00 0.00 C ATOM 341 CD2 PHE A 18 1.297 3.484 7.166 1.00 0.00 C ATOM 342 CE1 PHE A 18 0.051 1.852 9.089 1.00 0.00 C ATOM 343 CE2 PHE A 18 0.954 4.014 8.423 1.00 0.00 C ATOM 344 CZ PHE A 18 0.331 3.199 9.385 1.00 0.00 C ATOM 0 HA PHE A 18 3.505 1.616 5.836 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.326 2.374 4.768 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.628 0.832 5.223 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.179 0.287 7.608 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.775 4.112 6.429 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.428 1.226 9.827 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.169 5.048 8.650 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.068 3.606 10.350 1.00 0.00 H new ATOM 354 N ILE A 19 2.348 -1.483 5.814 1.00 0.00 N ATOM 355 CA ILE A 19 2.433 -2.784 6.504 1.00 0.00 C ATOM 356 C ILE A 19 3.898 -3.156 6.789 1.00 0.00 C ATOM 357 O ILE A 19 4.221 -3.539 7.914 1.00 0.00 O ATOM 358 CB ILE A 19 1.706 -3.908 5.721 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.240 -3.524 5.402 1.00 0.00 C ATOM 360 CG2 ILE A 19 1.736 -5.218 6.535 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.492 -4.523 4.495 1.00 0.00 C ATOM 0 H ILE A 19 1.873 -1.534 4.913 1.00 0.00 H new ATOM 0 HA ILE A 19 1.917 -2.681 7.458 1.00 0.00 H new ATOM 0 HB ILE A 19 2.230 -4.049 4.776 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.311 -3.430 6.338 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.229 -2.543 4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.224 -6.003 5.979 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.770 -5.514 6.711 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.235 -5.064 7.491 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.511 -4.178 4.322 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.031 -4.600 3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.516 -5.501 4.976 1.00 0.00 H new ATOM 373 N MET A 20 4.800 -3.005 5.810 1.00 0.00 N ATOM 374 CA MET A 20 6.236 -3.269 5.998 1.00 0.00 C ATOM 375 C MET A 20 6.883 -2.332 7.032 1.00 0.00 C ATOM 376 O MET A 20 7.644 -2.791 7.885 1.00 0.00 O ATOM 377 CB MET A 20 7.007 -3.174 4.672 1.00 0.00 C ATOM 378 CG MET A 20 6.478 -4.135 3.605 1.00 0.00 C ATOM 379 SD MET A 20 7.649 -4.418 2.251 1.00 0.00 S ATOM 380 CE MET A 20 6.652 -5.532 1.230 1.00 0.00 C ATOM 0 H MET A 20 4.558 -2.698 4.868 1.00 0.00 H new ATOM 0 HA MET A 20 6.300 -4.288 6.379 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.948 -2.153 4.295 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.061 -3.386 4.854 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.237 -5.089 4.073 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.549 -3.737 3.196 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.217 -5.815 0.342 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.404 -6.426 1.802 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.734 -5.027 0.930 1.00 0.00 H new ATOM 390 N ILE A 21 6.568 -1.031 6.980 1.00 0.00 N ATOM 391 CA ILE A 21 7.076 -0.013 7.915 1.00 0.00 C ATOM 392 C ILE A 21 6.642 -0.337 9.354 1.00 0.00 C ATOM 393 O ILE A 21 7.490 -0.489 10.235 1.00 0.00 O ATOM 394 CB ILE A 21 6.626 1.400 7.467 1.00 0.00 C ATOM 395 CG1 ILE A 21 7.277 1.786 6.117 1.00 0.00 C ATOM 396 CG2 ILE A 21 6.988 2.454 8.528 1.00 0.00 C ATOM 397 CD1 ILE A 21 6.584 2.965 5.417 1.00 0.00 C ATOM 0 H ILE A 21 5.941 -0.647 6.273 1.00 0.00 H new ATOM 0 HA ILE A 21 8.166 -0.025 7.901 1.00 0.00 H new ATOM 0 HB ILE A 21 5.543 1.375 7.345 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.324 2.039 6.287 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.261 0.920 5.455 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.662 3.438 8.190 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.492 2.210 9.467 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.067 2.462 8.679 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.093 3.181 4.478 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.544 2.708 5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.623 3.844 6.061 1.00 0.00 H new ATOM 409 N VAL A 22 5.339 -0.516 9.602 1.00 0.00 N ATOM 410 CA VAL A 22 4.808 -0.896 10.926 1.00 0.00 C ATOM 411 C VAL A 22 5.332 -2.259 11.368 1.00 0.00 C ATOM 412 O VAL A 22 5.643 -2.428 12.542 1.00 0.00 O ATOM 413 CB VAL A 22 3.270 -0.882 10.944 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.668 -1.283 12.299 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.764 0.539 10.666 1.00 0.00 C ATOM 0 H VAL A 22 4.617 -0.402 8.891 1.00 0.00 H new ATOM 0 HA VAL A 22 5.162 -0.149 11.636 1.00 0.00 H new ATOM 0 HB VAL A 22 2.964 -1.603 10.186 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.580 -1.251 12.238 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.987 -2.293 12.554 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.009 -0.590 13.068 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.674 0.546 10.679 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.141 1.216 11.433 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.117 0.866 9.688 1.00 0.00 H new ATOM 425 N GLY A 23 5.531 -3.201 10.443 1.00 0.00 N ATOM 426 CA GLY A 23 6.127 -4.509 10.724 1.00 0.00 C ATOM 427 C GLY A 23 7.501 -4.437 11.418 1.00 0.00 C ATOM 428 O GLY A 23 7.875 -5.366 12.138 1.00 0.00 O ATOM 0 H GLY A 23 5.279 -3.074 9.463 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.444 -5.080 11.352 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.233 -5.057 9.788 1.00 0.00 H new ATOM 432 N GLY A 24 8.236 -3.331 11.233 1.00 0.00 N ATOM 433 CA GLY A 24 9.514 -3.036 11.888 1.00 0.00 C ATOM 434 C GLY A 24 9.401 -2.008 13.026 1.00 0.00 C ATOM 435 O GLY A 24 10.147 -2.104 13.998 1.00 0.00 O ATOM 0 H GLY A 24 7.943 -2.589 10.597 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.931 -3.961 12.286 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.217 -2.664 11.143 1.00 0.00 H new ATOM 439 N LEU A 25 8.475 -1.042 12.945 1.00 0.00 N ATOM 440 CA LEU A 25 8.287 0.010 13.960 1.00 0.00 C ATOM 441 C LEU A 25 7.384 -0.379 15.146 1.00 0.00 C ATOM 442 O LEU A 25 7.467 0.257 16.196 1.00 0.00 O ATOM 443 CB LEU A 25 7.770 1.303 13.297 1.00 0.00 C ATOM 444 CG LEU A 25 8.743 1.991 12.317 1.00 0.00 C ATOM 445 CD1 LEU A 25 8.145 3.329 11.879 1.00 0.00 C ATOM 446 CD2 LEU A 25 10.116 2.281 12.929 1.00 0.00 C ATOM 0 H LEU A 25 7.825 -0.966 12.162 1.00 0.00 H new ATOM 0 HA LEU A 25 9.274 0.169 14.394 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.849 1.071 12.762 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.512 2.014 14.082 1.00 0.00 H new ATOM 0 HG LEU A 25 8.882 1.303 11.483 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.826 3.823 11.186 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.188 3.156 11.386 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.994 3.963 12.752 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.750 2.765 12.186 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.999 2.939 13.790 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.578 1.346 13.247 1.00 0.00 H new ATOM 458 N VAL A 26 6.552 -1.421 15.035 1.00 0.00 N ATOM 459 CA VAL A 26 5.646 -1.874 16.116 1.00 0.00 C ATOM 460 C VAL A 26 6.397 -2.375 17.361 1.00 0.00 C ATOM 461 O VAL A 26 5.915 -2.217 18.486 1.00 0.00 O ATOM 462 CB VAL A 26 4.647 -2.924 15.579 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.287 -4.281 15.249 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.467 -3.147 16.527 1.00 0.00 C ATOM 0 H VAL A 26 6.482 -1.984 14.187 1.00 0.00 H new ATOM 0 HA VAL A 26 5.081 -1.003 16.449 1.00 0.00 H new ATOM 0 HB VAL A 26 4.285 -2.490 14.647 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.522 -4.963 14.878 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.053 -4.146 14.486 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.740 -4.698 16.148 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.795 -3.893 16.103 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.836 -3.497 17.491 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.928 -2.210 16.663 1.00 0.00 H new ATOM 474 N LYS A 27 7.598 -2.945 17.172 1.00 0.00 N ATOM 475 CA LYS A 27 8.475 -3.480 18.233 1.00 0.00 C ATOM 476 C LYS A 27 9.451 -2.447 18.830 1.00 0.00 C ATOM 477 O LYS A 27 9.864 -2.597 19.982 1.00 0.00 O ATOM 478 CB LYS A 27 9.225 -4.707 17.681 1.00 0.00 C ATOM 479 CG LYS A 27 10.367 -4.315 16.728 1.00 0.00 C ATOM 480 CD LYS A 27 10.895 -5.441 15.836 1.00 0.00 C ATOM 481 CE LYS A 27 11.488 -6.632 16.608 1.00 0.00 C ATOM 482 NZ LYS A 27 10.505 -7.731 16.812 1.00 0.00 N ATOM 0 H LYS A 27 8.003 -3.051 16.242 1.00 0.00 H new ATOM 0 HA LYS A 27 7.837 -3.766 19.069 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.630 -5.286 18.511 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.522 -5.353 17.155 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.022 -3.501 16.090 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.195 -3.926 17.321 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.082 -5.800 15.204 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.659 -5.036 15.173 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.351 -7.018 16.065 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.849 -6.288 17.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.956 -8.507 17.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.692 -7.374 17.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.179 -8.081 15.889 1.00 0.00 H new