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 1.992 -0.431 4.084 1.00 0.00 N ATOM 335 CA PHE A 18 1.588 -0.120 5.463 1.00 0.00 C ATOM 336 C PHE A 18 2.055 -1.202 6.457 1.00 0.00 C ATOM 337 O PHE A 18 2.632 -0.882 7.497 1.00 0.00 O ATOM 338 CB PHE A 18 0.069 0.082 5.533 1.00 0.00 C ATOM 339 CG PHE A 18 -0.427 0.502 6.906 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.505 1.868 7.241 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.789 -0.471 7.858 1.00 0.00 C ATOM 342 CE1 PHE A 18 -0.951 2.258 8.517 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.227 -0.080 9.138 1.00 0.00 C ATOM 344 CZ PHE A 18 -1.314 1.284 9.465 1.00 0.00 C ATOM 0 HA PHE A 18 2.078 0.808 5.757 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.222 0.838 4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.426 -0.846 5.245 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.222 2.617 6.517 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.731 -1.519 7.606 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.015 3.306 8.769 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.496 -0.829 9.869 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.659 1.584 10.443 1.00 0.00 H new ATOM 354 N ILE A 19 1.869 -2.482 6.110 1.00 0.00 N ATOM 355 CA ILE A 19 2.312 -3.636 6.911 1.00 0.00 C ATOM 356 C ILE A 19 3.840 -3.626 7.089 1.00 0.00 C ATOM 357 O ILE A 19 4.328 -3.856 8.193 1.00 0.00 O ATOM 358 CB ILE A 19 1.830 -4.975 6.296 1.00 0.00 C ATOM 359 CG1 ILE A 19 0.303 -4.974 6.031 1.00 0.00 C ATOM 360 CG2 ILE A 19 2.209 -6.142 7.229 1.00 0.00 C ATOM 361 CD1 ILE A 19 -0.182 -6.167 5.196 1.00 0.00 C ATOM 0 H ILE A 19 1.397 -2.752 5.247 1.00 0.00 H new ATOM 0 HA ILE A 19 1.856 -3.548 7.897 1.00 0.00 H new ATOM 0 HB ILE A 19 2.326 -5.099 5.334 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.222 -4.974 6.986 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.033 -4.050 5.519 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.869 -7.081 6.793 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.291 -6.171 7.354 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.735 -6.000 8.200 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.260 -6.097 5.053 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.314 -6.158 4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.055 -7.095 5.716 1.00 0.00 H new ATOM 373 N MET A 20 4.601 -3.320 6.032 1.00 0.00 N ATOM 374 CA MET A 20 6.067 -3.200 6.076 1.00 0.00 C ATOM 375 C MET A 20 6.535 -2.032 6.963 1.00 0.00 C ATOM 376 O MET A 20 7.425 -2.212 7.797 1.00 0.00 O ATOM 377 CB MET A 20 6.624 -3.053 4.650 1.00 0.00 C ATOM 378 CG MET A 20 6.378 -4.302 3.788 1.00 0.00 C ATOM 379 SD MET A 20 7.827 -5.373 3.571 1.00 0.00 S ATOM 380 CE MET A 20 8.198 -5.027 1.827 1.00 0.00 C ATOM 0 H MET A 20 4.211 -3.145 5.106 1.00 0.00 H new ATOM 0 HA MET A 20 6.457 -4.113 6.526 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.163 -2.189 4.171 1.00 0.00 H new ATOM 0 HB3 MET A 20 7.695 -2.856 4.701 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.576 -4.886 4.240 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.027 -3.985 2.806 1.00 0.00 H new ATOM 0 HE1 MET A 20 9.069 -5.605 1.519 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.342 -5.303 1.211 1.00 0.00 H new ATOM 0 HE3 MET A 20 8.406 -3.964 1.703 1.00 0.00 H new ATOM 390 N ILE A 21 5.930 -0.846 6.814 1.00 0.00 N ATOM 391 CA ILE A 21 6.252 0.367 7.583 1.00 0.00 C ATOM 392 C ILE A 21 5.961 0.148 9.074 1.00 0.00 C ATOM 393 O ILE A 21 6.861 0.277 9.904 1.00 0.00 O ATOM 394 CB ILE A 21 5.470 1.584 7.022 1.00 0.00 C ATOM 395 CG1 ILE A 21 5.909 1.931 5.578 1.00 0.00 C ATOM 396 CG2 ILE A 21 5.662 2.822 7.917 1.00 0.00 C ATOM 397 CD1 ILE A 21 4.886 2.801 4.833 1.00 0.00 C ATOM 0 H ILE A 21 5.182 -0.698 6.137 1.00 0.00 H new ATOM 0 HA ILE A 21 7.316 0.580 7.481 1.00 0.00 H new ATOM 0 HB ILE A 21 4.417 1.303 7.010 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.866 2.452 5.610 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.067 1.008 5.020 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.104 3.661 7.502 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.298 2.605 8.921 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.721 3.077 7.962 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.250 3.010 3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.935 2.272 4.772 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.746 3.739 5.371 1.00 0.00 H new ATOM 409 N VAL A 22 4.736 -0.257 9.432 1.00 0.00 N ATOM 410 CA VAL A 22 4.366 -0.533 10.834 1.00 0.00 C ATOM 411 C VAL A 22 5.145 -1.726 11.379 1.00 0.00 C ATOM 412 O VAL A 22 5.603 -1.671 12.513 1.00 0.00 O ATOM 413 CB VAL A 22 2.850 -0.748 11.001 1.00 0.00 C ATOM 414 CG1 VAL A 22 2.453 -1.021 12.460 1.00 0.00 C ATOM 415 CG2 VAL A 22 2.089 0.514 10.567 1.00 0.00 C ATOM 0 H VAL A 22 3.976 -0.403 8.767 1.00 0.00 H new ATOM 0 HA VAL A 22 4.634 0.349 11.415 1.00 0.00 H new ATOM 0 HB VAL A 22 2.596 -1.611 10.386 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.374 -1.165 12.523 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.960 -1.919 12.813 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.742 -0.173 13.081 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.018 0.353 10.688 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.401 1.357 11.183 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.307 0.729 9.521 1.00 0.00 H new ATOM 425 N GLY A 23 5.395 -2.760 10.574 1.00 0.00 N ATOM 426 CA GLY A 23 6.190 -3.927 10.966 1.00 0.00 C ATOM 427 C GLY A 23 7.615 -3.594 11.441 1.00 0.00 C ATOM 428 O GLY A 23 8.205 -4.369 12.197 1.00 0.00 O ATOM 0 H GLY A 23 5.046 -2.812 9.617 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.668 -4.456 11.764 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.253 -4.610 10.119 1.00 0.00 H new ATOM 432 N GLY A 24 8.158 -2.438 11.033 1.00 0.00 N ATOM 433 CA GLY A 24 9.460 -1.911 11.462 1.00 0.00 C ATOM 434 C GLY A 24 9.375 -0.748 12.465 1.00 0.00 C ATOM 435 O GLY A 24 10.321 -0.543 13.223 1.00 0.00 O ATOM 0 H GLY A 24 7.685 -1.823 10.371 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.036 -2.720 11.911 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.011 -1.577 10.583 1.00 0.00 H new ATOM 439 N LEU A 25 8.264 0.001 12.510 1.00 0.00 N ATOM 440 CA LEU A 25 8.052 1.121 13.443 1.00 0.00 C ATOM 441 C LEU A 25 7.351 0.727 14.758 1.00 0.00 C ATOM 442 O LEU A 25 7.538 1.410 15.764 1.00 0.00 O ATOM 443 CB LEU A 25 7.266 2.248 12.744 1.00 0.00 C ATOM 444 CG LEU A 25 8.014 2.969 11.604 1.00 0.00 C ATOM 445 CD1 LEU A 25 7.133 4.094 11.061 1.00 0.00 C ATOM 446 CD2 LEU A 25 9.337 3.595 12.055 1.00 0.00 C ATOM 0 H LEU A 25 7.471 -0.156 11.888 1.00 0.00 H new ATOM 0 HA LEU A 25 9.046 1.466 13.726 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.344 1.829 12.342 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.981 2.987 13.493 1.00 0.00 H new ATOM 0 HG LEU A 25 8.234 2.215 10.848 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.656 4.608 10.254 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.201 3.675 10.681 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.913 4.802 11.860 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.814 4.087 11.207 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.144 4.328 12.838 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.995 2.816 12.441 1.00 0.00 H new ATOM 458 N VAL A 26 6.593 -0.375 14.796 1.00 0.00 N ATOM 459 CA VAL A 26 5.893 -0.873 16.000 1.00 0.00 C ATOM 460 C VAL A 26 6.866 -1.216 17.141 1.00 0.00 C ATOM 461 O VAL A 26 6.546 -1.024 18.316 1.00 0.00 O ATOM 462 CB VAL A 26 4.985 -2.074 15.638 1.00 0.00 C ATOM 463 CG1 VAL A 26 5.755 -3.364 15.323 1.00 0.00 C ATOM 464 CG2 VAL A 26 3.938 -2.365 16.716 1.00 0.00 C ATOM 0 H VAL A 26 6.442 -0.963 13.976 1.00 0.00 H new ATOM 0 HA VAL A 26 5.261 -0.067 16.373 1.00 0.00 H new ATOM 0 HB VAL A 26 4.482 -1.756 14.725 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.050 -4.158 15.079 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.418 -3.194 14.475 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.345 -3.657 16.191 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.329 -3.216 16.411 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.438 -2.595 17.657 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.300 -1.491 16.849 1.00 0.00 H new ATOM 474 N LYS A 27 8.075 -1.686 16.795 1.00 0.00 N ATOM 475 CA LYS A 27 9.144 -2.082 17.728 1.00 0.00 C ATOM 476 C LYS A 27 10.041 -0.923 18.202 1.00 0.00 C ATOM 477 O LYS A 27 10.693 -1.060 19.239 1.00 0.00 O ATOM 478 CB LYS A 27 9.961 -3.230 17.096 1.00 0.00 C ATOM 479 CG LYS A 27 10.849 -2.814 15.904 1.00 0.00 C ATOM 480 CD LYS A 27 12.302 -2.466 16.286 1.00 0.00 C ATOM 481 CE LYS A 27 13.311 -3.569 15.927 1.00 0.00 C ATOM 482 NZ LYS A 27 13.103 -4.823 16.701 1.00 0.00 N ATOM 0 H LYS A 27 8.346 -1.806 15.819 1.00 0.00 H new ATOM 0 HA LYS A 27 8.664 -2.428 18.643 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.594 -3.673 17.865 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.272 -4.007 16.764 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.861 -3.624 15.175 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.398 -1.951 15.414 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.590 -1.543 15.783 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.352 -2.274 17.358 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.236 -3.789 14.862 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.321 -3.202 16.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.812 -5.529 16.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.201 -4.624 17.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.150 -5.194 16.512 1.00 0.00 H new