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 2.819 2.232 -1.368 1.00 0.00 N ATOM 301 CA LEU A 18 3.697 3.341 -0.886 1.00 0.00 C ATOM 302 C LEU A 18 4.564 2.840 0.271 1.00 0.00 C ATOM 303 O LEU A 18 5.732 3.165 0.373 1.00 0.00 O ATOM 304 CB LEU A 18 2.737 4.438 -0.411 1.00 0.00 C ATOM 305 CG LEU A 18 3.505 5.751 -0.223 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.736 6.897 -0.884 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.662 6.039 1.273 1.00 0.00 C ATOM 0 HA LEU A 18 4.371 3.709 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.937 4.574 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.268 4.143 0.527 1.00 0.00 H new ATOM 0 HG LEU A 18 4.489 5.663 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.285 7.829 -0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.624 6.693 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.751 6.986 -0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.208 6.973 1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.677 6.125 1.732 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.213 5.225 1.744 1.00 0.00 H new ATOM 319 N ALA A 19 3.995 2.033 1.128 1.00 0.00 N ATOM 320 CA ALA A 19 4.770 1.479 2.281 1.00 0.00 C ATOM 321 C ALA A 19 5.898 0.578 1.761 1.00 0.00 C ATOM 322 O ALA A 19 6.993 0.574 2.292 1.00 0.00 O ATOM 323 CB ALA A 19 3.759 0.663 3.091 1.00 0.00 C ATOM 0 H ALA A 19 3.022 1.732 1.080 1.00 0.00 H new ATOM 0 HA ALA A 19 5.232 2.260 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.256 0.224 3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.952 1.314 3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.349 -0.131 2.467 1.00 0.00 H new ATOM 329 N ALA A 20 5.638 -0.173 0.716 1.00 0.00 N ATOM 330 CA ALA A 20 6.693 -1.064 0.143 1.00 0.00 C ATOM 331 C ALA A 20 7.858 -0.219 -0.389 1.00 0.00 C ATOM 332 O ALA A 20 9.013 -0.564 -0.221 1.00 0.00 O ATOM 333 CB ALA A 20 6.008 -1.816 -1.001 1.00 0.00 C ATOM 0 H ALA A 20 4.739 -0.206 0.236 1.00 0.00 H new ATOM 0 HA ALA A 20 7.104 -1.748 0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.722 -2.492 -1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.169 -2.391 -0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.644 -1.102 -1.739 1.00 0.00 H new ATOM 339 N GLY A 21 7.558 0.895 -1.018 1.00 0.00 N ATOM 340 CA GLY A 21 8.639 1.777 -1.552 1.00 0.00 C ATOM 341 C GLY A 21 9.467 2.332 -0.387 1.00 0.00 C ATOM 342 O GLY A 21 10.671 2.471 -0.486 1.00 0.00 O ATOM 0 H GLY A 21 6.608 1.229 -1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.279 1.215 -2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.205 2.596 -2.126 1.00 0.00 H new ATOM 346 N VAL A 22 8.828 2.640 0.719 1.00 0.00 N ATOM 347 CA VAL A 22 9.576 3.177 1.903 1.00 0.00 C ATOM 348 C VAL A 22 10.556 2.115 2.423 1.00 0.00 C ATOM 349 O VAL A 22 11.683 2.417 2.766 1.00 0.00 O ATOM 350 CB VAL A 22 8.500 3.490 2.955 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.160 4.009 4.237 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.545 4.561 2.416 1.00 0.00 C ATOM 0 H VAL A 22 7.821 2.543 0.853 1.00 0.00 H new ATOM 0 HA VAL A 22 10.163 4.062 1.658 1.00 0.00 H new ATOM 0 HB VAL A 22 7.945 2.578 3.173 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.392 4.229 4.978 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.837 3.251 4.630 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.721 4.917 4.016 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.784 4.780 3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.105 5.469 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.066 4.197 1.507 1.00 0.00 H new ATOM 362 N GLY A 23 10.133 0.871 2.471 1.00 0.00 N ATOM 363 CA GLY A 23 11.037 -0.218 2.953 1.00 0.00 C ATOM 364 C GLY A 23 12.224 -0.358 1.994 1.00 0.00 C ATOM 365 O GLY A 23 13.353 -0.522 2.415 1.00 0.00 O ATOM 0 H GLY A 23 9.199 0.566 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.393 0.008 3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.491 -1.159 3.012 1.00 0.00 H new ATOM 369 N ILE A 24 11.977 -0.281 0.707 1.00 0.00 N ATOM 370 CA ILE A 24 13.095 -0.394 -0.281 1.00 0.00 C ATOM 371 C ILE A 24 14.030 0.814 -0.147 1.00 0.00 C ATOM 372 O ILE A 24 15.228 0.690 -0.300 1.00 0.00 O ATOM 373 CB ILE A 24 12.422 -0.420 -1.663 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.630 -1.726 -1.832 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.484 -0.322 -2.764 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.571 -2.931 -1.728 1.00 0.00 C ATOM 0 H ILE A 24 11.052 -0.145 0.300 1.00 0.00 H new ATOM 0 HA ILE A 24 13.701 -1.286 -0.122 1.00 0.00 H new ATOM 0 HB ILE A 24 11.743 0.429 -1.741 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.856 -1.792 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.125 -1.732 -2.798 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.999 -0.341 -3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.039 0.610 -2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.170 -1.165 -2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.999 -3.851 -1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.329 -2.869 -2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.056 -2.931 -0.752 1.00 0.00 H new ATOM 388 N TYR A 25 13.497 1.978 0.158 1.00 0.00 N ATOM 389 CA TYR A 25 14.375 3.177 0.326 1.00 0.00 C ATOM 390 C TYR A 25 15.325 2.959 1.511 1.00 0.00 C ATOM 391 O TYR A 25 16.411 3.506 1.556 1.00 0.00 O ATOM 392 CB TYR A 25 13.435 4.352 0.598 1.00 0.00 C ATOM 393 CG TYR A 25 14.155 5.642 0.282 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.919 6.275 1.268 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.058 6.202 -0.998 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.587 7.470 0.975 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.724 7.398 -1.290 1.00 0.00 C ATOM 398 CZ TYR A 25 15.488 8.033 -0.303 1.00 0.00 C ATOM 399 OH TYR A 25 16.145 9.212 -0.592 1.00 0.00 O ATOM 0 H TYR A 25 12.500 2.145 0.296 1.00 0.00 H new ATOM 0 HA TYR A 25 14.988 3.362 -0.556 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.536 4.264 -0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.115 4.345 1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.994 5.842 2.255 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.470 5.711 -1.759 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.179 7.958 1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.649 7.831 -2.276 1.00 0.00 H new ATOM 0 HH TYR A 25 15.972 9.463 -1.523 1.00 0.00 H new ATOM 409 N LEU A 26 14.934 2.140 2.457 1.00 0.00 N ATOM 410 CA LEU A 26 15.824 1.851 3.619 1.00 0.00 C ATOM 411 C LEU A 26 16.875 0.813 3.199 1.00 0.00 C ATOM 412 O LEU A 26 17.949 0.740 3.762 1.00 0.00 O ATOM 413 CB LEU A 26 14.907 1.279 4.705 1.00 0.00 C ATOM 414 CG LEU A 26 14.613 2.358 5.752 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.407 3.190 5.309 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.306 1.695 7.098 1.00 0.00 C ATOM 0 H LEU A 26 14.034 1.659 2.472 1.00 0.00 H new ATOM 0 HA LEU A 26 16.352 2.736 3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.976 0.927 4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.380 0.419 5.178 1.00 0.00 H new ATOM 0 HG LEU A 26 15.483 3.007 5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.200 3.957 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.624 3.664 4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.537 2.542 5.204 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.097 2.463 7.843 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.437 1.045 6.994 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.165 1.105 7.417 1.00 0.00 H new ATOM 428 N LEU A 27 16.567 0.014 2.197 1.00 0.00 N ATOM 429 CA LEU A 27 17.538 -1.017 1.721 1.00 0.00 C ATOM 430 C LEU A 27 17.675 -0.979 0.182 1.00 0.00 C ATOM 431 O LEU A 27 17.520 -1.996 -0.470 1.00 0.00 O ATOM 432 CB LEU A 27 16.919 -2.346 2.169 1.00 0.00 C ATOM 433 CG LEU A 27 17.993 -3.440 2.206 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.122 -3.034 3.156 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.364 -4.748 2.695 1.00 0.00 C ATOM 0 H LEU A 27 15.681 0.036 1.691 1.00 0.00 H new ATOM 0 HA LEU A 27 18.540 -0.859 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.470 -2.233 3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.120 -2.633 1.486 1.00 0.00 H new ATOM 0 HG LEU A 27 18.401 -3.576 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.880 -3.817 3.176 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.571 -2.103 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.720 -2.893 4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.124 -5.529 2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.955 -4.604 3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.565 -5.044 2.015 1.00 0.00 H new ATOM 447 N PRO A 28 17.963 0.190 -0.360 1.00 0.00 N ATOM 448 CA PRO A 28 18.117 0.329 -1.823 1.00 0.00 C ATOM 449 C PRO A 28 19.576 0.097 -2.248 1.00 0.00 C ATOM 450 O PRO A 28 19.851 -0.218 -3.390 1.00 0.00 O ATOM 451 CB PRO A 28 17.688 1.773 -2.075 1.00 0.00 C ATOM 452 CG PRO A 28 17.904 2.503 -0.776 1.00 0.00 C ATOM 453 CD PRO A 28 18.171 1.477 0.307 1.00 0.00 C ATOM 0 HA PRO A 28 17.533 -0.396 -2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.276 2.220 -2.876 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.643 1.822 -2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.745 3.192 -0.862 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.027 3.100 -0.526 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.185 1.564 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.493 1.603 1.151 1.00 0.00 H new