USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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+ 172:sc= 0.98 (180deg=0.917) USER MOD ----------------------------------------------------------------- ATOM 334 N PHE A 18 2.735 -0.176 3.369 1.00 0.00 N ATOM 335 CA PHE A 18 2.090 -0.058 4.682 1.00 0.00 C ATOM 336 C PHE A 18 2.549 -1.167 5.639 1.00 0.00 C ATOM 337 O PHE A 18 2.915 -0.879 6.775 1.00 0.00 O ATOM 338 CB PHE A 18 0.563 -0.051 4.521 1.00 0.00 C ATOM 339 CG PHE A 18 -0.195 0.239 5.803 1.00 0.00 C ATOM 340 CD1 PHE A 18 -0.429 1.569 6.198 1.00 0.00 C ATOM 341 CD2 PHE A 18 -0.670 -0.821 6.601 1.00 0.00 C ATOM 342 CE1 PHE A 18 -1.143 1.840 7.380 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.382 -0.549 7.784 1.00 0.00 C ATOM 344 CZ PHE A 18 -1.621 0.782 8.171 1.00 0.00 C ATOM 0 HA PHE A 18 2.394 0.889 5.128 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.291 0.695 3.774 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.245 -1.019 4.135 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.060 2.384 5.593 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.487 -1.843 6.304 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.324 2.862 7.679 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.745 -1.362 8.395 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.172 0.991 9.076 1.00 0.00 H new ATOM 354 N ILE A 19 2.610 -2.420 5.171 1.00 0.00 N ATOM 355 CA ILE A 19 3.126 -3.562 5.947 1.00 0.00 C ATOM 356 C ILE A 19 4.563 -3.293 6.421 1.00 0.00 C ATOM 357 O ILE A 19 4.873 -3.507 7.593 1.00 0.00 O ATOM 358 CB ILE A 19 3.030 -4.892 5.154 1.00 0.00 C ATOM 359 CG1 ILE A 19 1.598 -5.133 4.616 1.00 0.00 C ATOM 360 CG2 ILE A 19 3.468 -6.069 6.050 1.00 0.00 C ATOM 361 CD1 ILE A 19 1.464 -6.360 3.704 1.00 0.00 C ATOM 0 H ILE A 19 2.300 -2.675 4.233 1.00 0.00 H new ATOM 0 HA ILE A 19 2.494 -3.674 6.828 1.00 0.00 H new ATOM 0 HB ILE A 19 3.698 -4.821 4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.919 -5.247 5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.276 -4.249 4.066 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.398 -7.000 5.487 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.498 -5.917 6.373 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.818 -6.123 6.923 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.430 -6.455 3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.114 -6.242 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.752 -7.256 4.254 1.00 0.00 H new ATOM 373 N MET A 20 5.438 -2.786 5.543 1.00 0.00 N ATOM 374 CA MET A 20 6.829 -2.454 5.892 1.00 0.00 C ATOM 375 C MET A 20 6.942 -1.272 6.876 1.00 0.00 C ATOM 376 O MET A 20 7.751 -1.332 7.806 1.00 0.00 O ATOM 377 CB MET A 20 7.670 -2.216 4.624 1.00 0.00 C ATOM 378 CG MET A 20 7.672 -3.468 3.733 1.00 0.00 C ATOM 379 SD MET A 20 9.017 -3.604 2.518 1.00 0.00 S ATOM 380 CE MET A 20 8.550 -2.342 1.305 1.00 0.00 C ATOM 0 H MET A 20 5.203 -2.594 4.569 1.00 0.00 H new ATOM 0 HA MET A 20 7.234 -3.319 6.417 1.00 0.00 H new ATOM 0 HB2 MET A 20 7.268 -1.368 4.069 1.00 0.00 H new ATOM 0 HB3 MET A 20 8.692 -1.959 4.902 1.00 0.00 H new ATOM 0 HG2 MET A 20 7.707 -4.345 4.379 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.724 -3.505 3.196 1.00 0.00 H new ATOM 0 HE1 MET A 20 9.288 -2.317 0.504 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.571 -2.581 0.889 1.00 0.00 H new ATOM 0 HE3 MET A 20 8.509 -1.367 1.791 1.00 0.00 H new ATOM 390 N ILE A 21 6.121 -0.225 6.723 1.00 0.00 N ATOM 391 CA ILE A 21 6.069 0.935 7.633 1.00 0.00 C ATOM 392 C ILE A 21 5.573 0.514 9.025 1.00 0.00 C ATOM 393 O ILE A 21 6.271 0.718 10.021 1.00 0.00 O ATOM 394 CB ILE A 21 5.178 2.052 7.028 1.00 0.00 C ATOM 395 CG1 ILE A 21 5.796 2.636 5.736 1.00 0.00 C ATOM 396 CG2 ILE A 21 4.957 3.191 8.041 1.00 0.00 C ATOM 397 CD1 ILE A 21 4.769 3.361 4.853 1.00 0.00 C ATOM 0 H ILE A 21 5.460 -0.156 5.949 1.00 0.00 H new ATOM 0 HA ILE A 21 7.077 1.333 7.751 1.00 0.00 H new ATOM 0 HB ILE A 21 4.220 1.594 6.783 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.592 3.331 6.003 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.255 1.830 5.163 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.329 3.961 7.592 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.466 2.796 8.931 1.00 0.00 H new ATOM 0 HG23 ILE A 21 5.919 3.623 8.318 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.264 3.748 3.962 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.985 2.663 4.558 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.328 4.187 5.411 1.00 0.00 H new ATOM 409 N VAL A 22 4.404 -0.132 9.112 1.00 0.00 N ATOM 410 CA VAL A 22 3.838 -0.619 10.383 1.00 0.00 C ATOM 411 C VAL A 22 4.747 -1.665 11.020 1.00 0.00 C ATOM 412 O VAL A 22 4.939 -1.627 12.229 1.00 0.00 O ATOM 413 CB VAL A 22 2.406 -1.159 10.213 1.00 0.00 C ATOM 414 CG1 VAL A 22 1.797 -1.651 11.534 1.00 0.00 C ATOM 415 CG2 VAL A 22 1.483 -0.042 9.701 1.00 0.00 C ATOM 0 H VAL A 22 3.819 -0.334 8.301 1.00 0.00 H new ATOM 0 HA VAL A 22 3.777 0.237 11.055 1.00 0.00 H new ATOM 0 HB VAL A 22 2.480 -1.991 9.513 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.787 -2.020 11.354 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.411 -2.455 11.940 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.760 -0.827 12.247 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.472 -0.431 9.583 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.474 0.780 10.417 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.847 0.319 8.739 1.00 0.00 H new ATOM 425 N GLY A 23 5.395 -2.526 10.232 1.00 0.00 N ATOM 426 CA GLY A 23 6.339 -3.532 10.724 1.00 0.00 C ATOM 427 C GLY A 23 7.519 -2.970 11.539 1.00 0.00 C ATOM 428 O GLY A 23 8.100 -3.698 12.347 1.00 0.00 O ATOM 0 H GLY A 23 5.277 -2.544 9.219 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.796 -4.246 11.343 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.735 -4.085 9.872 1.00 0.00 H new ATOM 432 N GLY A 24 7.855 -1.683 11.367 1.00 0.00 N ATOM 433 CA GLY A 24 8.880 -0.962 12.135 1.00 0.00 C ATOM 434 C GLY A 24 8.324 0.049 13.150 1.00 0.00 C ATOM 435 O GLY A 24 8.997 0.334 14.143 1.00 0.00 O ATOM 0 H GLY A 24 7.405 -1.096 10.665 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.496 -1.688 12.665 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.534 -0.437 11.439 1.00 0.00 H new ATOM 439 N LEU A 25 7.108 0.574 12.947 1.00 0.00 N ATOM 440 CA LEU A 25 6.440 1.504 13.873 1.00 0.00 C ATOM 441 C LEU A 25 5.630 0.808 14.983 1.00 0.00 C ATOM 442 O LEU A 25 5.498 1.367 16.071 1.00 0.00 O ATOM 443 CB LEU A 25 5.536 2.473 13.083 1.00 0.00 C ATOM 444 CG LEU A 25 6.273 3.462 12.155 1.00 0.00 C ATOM 445 CD1 LEU A 25 5.252 4.396 11.503 1.00 0.00 C ATOM 446 CD2 LEU A 25 7.286 4.340 12.896 1.00 0.00 C ATOM 0 H LEU A 25 6.549 0.362 12.120 1.00 0.00 H new ATOM 0 HA LEU A 25 7.234 2.053 14.380 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.842 1.886 12.482 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.938 3.045 13.793 1.00 0.00 H new ATOM 0 HG LEU A 25 6.810 2.859 11.423 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.767 5.097 10.846 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.541 3.809 10.921 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.719 4.949 12.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.770 5.013 12.189 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.772 4.924 13.659 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.038 3.708 13.369 1.00 0.00 H new ATOM 458 N VAL A 26 5.123 -0.411 14.762 1.00 0.00 N ATOM 459 CA VAL A 26 4.315 -1.175 15.738 1.00 0.00 C ATOM 460 C VAL A 26 5.080 -1.483 17.032 1.00 0.00 C ATOM 461 O VAL A 26 4.501 -1.470 18.121 1.00 0.00 O ATOM 462 CB VAL A 26 3.754 -2.461 15.087 1.00 0.00 C ATOM 463 CG1 VAL A 26 4.811 -3.544 14.815 1.00 0.00 C ATOM 464 CG2 VAL A 26 2.619 -3.078 15.907 1.00 0.00 C ATOM 0 H VAL A 26 5.262 -0.910 13.883 1.00 0.00 H new ATOM 0 HA VAL A 26 3.477 -0.541 16.029 1.00 0.00 H new ATOM 0 HB VAL A 26 3.373 -2.120 14.124 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.334 -4.411 14.358 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.570 -3.150 14.140 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.279 -3.840 15.754 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.258 -3.978 15.409 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.986 -3.335 16.901 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.803 -2.361 15.996 1.00 0.00 H new ATOM 474 N LYS A 27 6.398 -1.702 16.925 1.00 0.00 N ATOM 475 CA LYS A 27 7.325 -1.949 18.044 1.00 0.00 C ATOM 476 C LYS A 27 7.794 -0.674 18.772 1.00 0.00 C ATOM 477 O LYS A 27 8.419 -0.785 19.828 1.00 0.00 O ATOM 478 CB LYS A 27 8.492 -2.824 17.540 1.00 0.00 C ATOM 479 CG LYS A 27 9.501 -2.111 16.618 1.00 0.00 C ATOM 480 CD LYS A 27 10.750 -1.617 17.369 1.00 0.00 C ATOM 481 CE LYS A 27 11.747 -0.890 16.456 1.00 0.00 C ATOM 482 NZ LYS A 27 11.216 0.410 15.971 1.00 0.00 N ATOM 0 H LYS A 27 6.869 -1.713 16.020 1.00 0.00 H new ATOM 0 HA LYS A 27 6.780 -2.489 18.818 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.029 -3.217 18.403 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.078 -3.679 17.006 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.806 -2.793 15.825 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.012 -1.263 16.139 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.444 -0.946 18.171 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.247 -2.467 17.837 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.678 -0.721 16.998 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.986 -1.525 15.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.967 0.927 15.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.422 0.240 15.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.886 0.974 16.780 1.00 0.00 H new