USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N LEU A 18 2.810 1.976 -1.490 1.00 0.00 N ATOM 301 CA LEU A 18 3.817 2.985 -1.042 1.00 0.00 C ATOM 302 C LEU A 18 4.649 2.418 0.111 1.00 0.00 C ATOM 303 O LEU A 18 5.820 2.719 0.249 1.00 0.00 O ATOM 304 CB LEU A 18 2.999 4.196 -0.579 1.00 0.00 C ATOM 305 CG LEU A 18 3.860 5.461 -0.652 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.054 6.597 -1.287 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.285 5.870 0.762 1.00 0.00 C ATOM 0 HA LEU A 18 4.514 3.254 -1.835 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.114 4.310 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.649 4.041 0.442 1.00 0.00 H new ATOM 0 HG LEU A 18 4.744 5.261 -1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.669 7.495 -1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.749 6.309 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.169 6.797 -0.683 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.898 6.770 0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.399 6.067 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.861 5.064 1.216 1.00 0.00 H new ATOM 319 N ALA A 19 4.050 1.589 0.930 1.00 0.00 N ATOM 320 CA ALA A 19 4.797 0.979 2.076 1.00 0.00 C ATOM 321 C ALA A 19 5.973 0.146 1.552 1.00 0.00 C ATOM 322 O ALA A 19 7.064 0.191 2.090 1.00 0.00 O ATOM 323 CB ALA A 19 3.780 0.086 2.793 1.00 0.00 C ATOM 0 H ALA A 19 3.073 1.307 0.855 1.00 0.00 H new ATOM 0 HA ALA A 19 5.212 1.733 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.257 -0.396 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.943 0.693 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.415 -0.676 2.104 1.00 0.00 H new ATOM 329 N ALA A 20 5.759 -0.603 0.494 1.00 0.00 N ATOM 330 CA ALA A 20 6.866 -1.429 -0.083 1.00 0.00 C ATOM 331 C ALA A 20 8.001 -0.513 -0.557 1.00 0.00 C ATOM 332 O ALA A 20 9.166 -0.810 -0.369 1.00 0.00 O ATOM 333 CB ALA A 20 6.243 -2.172 -1.266 1.00 0.00 C ATOM 0 H ALA A 20 4.866 -0.677 0.007 1.00 0.00 H new ATOM 0 HA ALA A 20 7.290 -2.121 0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.998 -2.800 -1.740 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.422 -2.796 -0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.864 -1.451 -1.990 1.00 0.00 H new ATOM 339 N GLY A 21 7.664 0.605 -1.159 1.00 0.00 N ATOM 340 CA GLY A 21 8.713 1.556 -1.636 1.00 0.00 C ATOM 341 C GLY A 21 9.489 2.108 -0.435 1.00 0.00 C ATOM 342 O GLY A 21 10.690 2.295 -0.499 1.00 0.00 O ATOM 0 H GLY A 21 6.704 0.898 -1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.394 1.049 -2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.252 2.373 -2.191 1.00 0.00 H new ATOM 346 N VAL A 22 8.814 2.359 0.665 1.00 0.00 N ATOM 347 CA VAL A 22 9.514 2.888 1.881 1.00 0.00 C ATOM 348 C VAL A 22 10.548 1.863 2.371 1.00 0.00 C ATOM 349 O VAL A 22 11.655 2.214 2.734 1.00 0.00 O ATOM 350 CB VAL A 22 8.410 3.095 2.931 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.023 3.621 4.234 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.387 4.111 2.414 1.00 0.00 C ATOM 0 H VAL A 22 7.809 2.220 0.772 1.00 0.00 H new ATOM 0 HA VAL A 22 10.050 3.816 1.681 1.00 0.00 H new ATOM 0 HB VAL A 22 7.917 2.141 3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.236 3.766 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.748 2.900 4.612 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.521 4.572 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.607 4.254 3.162 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.884 5.062 2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.941 3.741 1.491 1.00 0.00 H new ATOM 362 N GLY A 23 10.195 0.599 2.368 1.00 0.00 N ATOM 363 CA GLY A 23 11.152 -0.457 2.816 1.00 0.00 C ATOM 364 C GLY A 23 12.356 -0.487 1.868 1.00 0.00 C ATOM 365 O GLY A 23 13.489 -0.609 2.296 1.00 0.00 O ATOM 0 H GLY A 23 9.281 0.255 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.482 -0.256 3.835 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.659 -1.429 2.827 1.00 0.00 H new ATOM 369 N ILE A 24 12.120 -0.367 0.582 1.00 0.00 N ATOM 370 CA ILE A 24 13.252 -0.377 -0.398 1.00 0.00 C ATOM 371 C ILE A 24 14.118 0.874 -0.201 1.00 0.00 C ATOM 372 O ILE A 24 15.326 0.810 -0.296 1.00 0.00 O ATOM 373 CB ILE A 24 12.597 -0.376 -1.787 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.881 -1.712 -2.020 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.668 -0.183 -2.866 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.795 -1.532 -3.084 1.00 0.00 C ATOM 0 H ILE A 24 11.193 -0.263 0.170 1.00 0.00 H new ATOM 0 HA ILE A 24 13.902 -1.242 -0.270 1.00 0.00 H new ATOM 0 HB ILE A 24 11.876 0.440 -1.840 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.597 -2.469 -2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.438 -2.066 -1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.198 -0.183 -3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.177 0.768 -2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.392 -0.996 -2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.286 -2.482 -3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.074 -0.788 -2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.251 -1.198 -4.016 1.00 0.00 H new ATOM 388 N TYR A 25 13.517 2.007 0.088 1.00 0.00 N ATOM 389 CA TYR A 25 14.330 3.245 0.310 1.00 0.00 C ATOM 390 C TYR A 25 15.218 3.064 1.549 1.00 0.00 C ATOM 391 O TYR A 25 16.276 3.653 1.655 1.00 0.00 O ATOM 392 CB TYR A 25 13.326 4.379 0.519 1.00 0.00 C ATOM 393 CG TYR A 25 13.944 5.674 0.046 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.870 6.347 0.855 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.592 6.201 -1.202 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.442 7.547 0.414 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.164 7.401 -1.642 1.00 0.00 C ATOM 398 CZ TYR A 25 15.088 8.074 -0.834 1.00 0.00 C ATOM 399 OH TYR A 25 15.650 9.258 -1.267 1.00 0.00 O ATOM 0 H TYR A 25 12.508 2.126 0.179 1.00 0.00 H new ATOM 0 HA TYR A 25 14.988 3.460 -0.532 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.408 4.176 -0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.055 4.453 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.142 5.940 1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 25 12.879 5.682 -1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.156 8.066 1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 25 13.892 7.807 -2.605 1.00 0.00 H new ATOM 0 HH TYR A 25 15.298 9.482 -2.153 1.00 0.00 H new ATOM 409 N LEU A 26 14.809 2.225 2.469 1.00 0.00 N ATOM 410 CA LEU A 26 15.646 1.967 3.679 1.00 0.00 C ATOM 411 C LEU A 26 16.769 0.990 3.303 1.00 0.00 C ATOM 412 O LEU A 26 17.818 0.964 3.919 1.00 0.00 O ATOM 413 CB LEU A 26 14.698 1.332 4.706 1.00 0.00 C ATOM 414 CG LEU A 26 14.325 2.352 5.789 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.592 2.861 6.484 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.580 3.532 5.156 1.00 0.00 C ATOM 0 H LEU A 26 13.931 1.708 2.433 1.00 0.00 H new ATOM 0 HA LEU A 26 16.106 2.871 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.797 0.975 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.174 0.464 5.163 1.00 0.00 H new ATOM 0 HG LEU A 26 13.680 1.869 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.320 3.585 7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.116 2.023 6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.243 3.337 5.751 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.317 4.254 5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.220 4.011 4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.672 3.172 4.672 1.00 0.00 H new ATOM 428 N LEU A 27 16.547 0.189 2.283 1.00 0.00 N ATOM 429 CA LEU A 27 17.583 -0.790 1.839 1.00 0.00 C ATOM 430 C LEU A 27 17.765 -0.741 0.306 1.00 0.00 C ATOM 431 O LEU A 27 17.648 -1.755 -0.356 1.00 0.00 O ATOM 432 CB LEU A 27 17.016 -2.148 2.264 1.00 0.00 C ATOM 433 CG LEU A 27 18.163 -3.132 2.503 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.682 -2.976 3.934 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.661 -4.564 2.298 1.00 0.00 C ATOM 0 H LEU A 27 15.685 0.176 1.739 1.00 0.00 H new ATOM 0 HA LEU A 27 18.562 -0.584 2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.423 -2.038 3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.349 -2.532 1.492 1.00 0.00 H new ATOM 0 HG LEU A 27 18.969 -2.924 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.499 -3.677 4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.042 -1.958 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.876 -3.182 4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.479 -5.264 2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.854 -4.771 3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.292 -4.678 1.279 1.00 0.00 H new ATOM 447 N PRO A 28 18.046 0.435 -0.220 1.00 0.00 N ATOM 448 CA PRO A 28 18.238 0.590 -1.678 1.00 0.00 C ATOM 449 C PRO A 28 19.715 0.403 -2.064 1.00 0.00 C ATOM 450 O PRO A 28 20.033 0.118 -3.204 1.00 0.00 O ATOM 451 CB PRO A 28 17.775 2.023 -1.930 1.00 0.00 C ATOM 452 CG PRO A 28 17.933 2.747 -0.620 1.00 0.00 C ATOM 453 CD PRO A 28 18.206 1.722 0.461 1.00 0.00 C ATOM 0 HA PRO A 28 17.693 -0.147 -2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.372 2.494 -2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.738 2.045 -2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.752 3.464 -0.679 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.031 3.313 -0.388 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.209 1.834 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.508 1.823 1.292 1.00 0.00 H new