USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.851 0.723 2.834 1.00 0.00 N ATOM 267 CA TYR A 20 -5.651 0.023 1.818 1.00 0.00 C ATOM 268 C TYR A 20 -4.860 -1.142 1.215 1.00 0.00 C ATOM 269 O TYR A 20 -5.283 -2.296 1.285 1.00 0.00 O ATOM 270 CB TYR A 20 -6.075 1.022 0.735 1.00 0.00 C ATOM 271 CG TYR A 20 -6.927 0.432 -0.378 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.329 0.391 -0.236 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.324 -0.070 -1.551 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.126 -0.163 -1.251 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.120 -0.623 -2.570 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.527 -0.674 -2.421 1.00 0.00 C ATOM 277 OH TYR A 20 -9.275 -1.245 -3.396 1.00 0.00 O ATOM 0 HA TYR A 20 -6.543 -0.395 2.284 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.629 1.834 1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.180 1.461 0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.792 0.787 0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.251 -0.029 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.199 -0.198 -1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.658 -1.009 -3.467 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.691 -1.538 -4.127 1.00 0.00 H new ATOM 287 N ALA A 21 -3.669 -0.836 0.688 1.00 0.00 N ATOM 288 CA ALA A 21 -2.779 -1.842 0.124 1.00 0.00 C ATOM 289 C ALA A 21 -2.380 -2.902 1.166 1.00 0.00 C ATOM 290 O ALA A 21 -2.187 -4.060 0.805 1.00 0.00 O ATOM 291 CB ALA A 21 -1.545 -1.147 -0.469 1.00 0.00 C ATOM 0 H ALA A 21 -3.301 0.114 0.643 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.307 -2.373 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.875 -1.895 -0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.858 -0.455 -1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.025 -0.597 0.315 1.00 0.00 H new ATOM 297 N ALA A 22 -2.294 -2.520 2.450 1.00 0.00 N ATOM 298 CA ALA A 22 -1.958 -3.368 3.591 1.00 0.00 C ATOM 299 C ALA A 22 -3.110 -4.307 3.966 1.00 0.00 C ATOM 300 O ALA A 22 -2.890 -5.495 4.117 1.00 0.00 O ATOM 301 CB ALA A 22 -1.558 -2.491 4.789 1.00 0.00 C ATOM 0 H ALA A 22 -2.468 -1.555 2.729 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.114 -3.997 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.308 -3.127 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.692 -1.884 4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.390 -1.839 5.056 1.00 0.00 H new ATOM 307 N ASP A 23 -4.345 -3.788 4.084 1.00 0.00 N ATOM 308 CA ASP A 23 -5.558 -4.557 4.325 1.00 0.00 C ATOM 309 C ASP A 23 -5.723 -5.623 3.246 1.00 0.00 C ATOM 310 O ASP A 23 -5.909 -6.796 3.566 1.00 0.00 O ATOM 311 CB ASP A 23 -6.782 -3.617 4.339 1.00 0.00 C ATOM 312 CG ASP A 23 -7.675 -3.885 5.547 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.576 -4.743 5.405 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.425 -3.235 6.586 1.00 0.00 O ATOM 0 H ASP A 23 -4.522 -2.786 4.010 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.481 -5.049 5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.446 -2.580 4.355 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.357 -3.752 3.423 1.00 0.00 H new ATOM 319 N LEU A 24 -5.553 -5.231 1.975 1.00 0.00 N ATOM 320 CA LEU A 24 -5.618 -6.163 0.854 1.00 0.00 C ATOM 321 C LEU A 24 -4.477 -7.184 0.904 1.00 0.00 C ATOM 322 O LEU A 24 -4.713 -8.372 0.685 1.00 0.00 O ATOM 323 CB LEU A 24 -5.699 -5.393 -0.482 1.00 0.00 C ATOM 324 CG LEU A 24 -6.933 -4.480 -0.675 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.293 -4.385 -2.163 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.205 -4.913 0.078 1.00 0.00 C ATOM 0 H LEU A 24 -5.368 -4.266 1.703 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.534 -6.748 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.802 -4.781 -0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.679 -6.118 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.622 -3.524 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.163 -3.740 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.451 -3.968 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.522 -5.379 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.008 -4.205 -0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.504 -5.907 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.004 -4.934 1.149 1.00 0.00 H new ATOM 338 N ARG A 25 -3.251 -6.766 1.279 1.00 0.00 N ATOM 339 CA ARG A 25 -2.097 -7.645 1.533 1.00 0.00 C ATOM 340 C ARG A 25 -2.332 -8.642 2.668 1.00 0.00 C ATOM 341 O ARG A 25 -1.937 -9.799 2.551 1.00 0.00 O ATOM 342 CB ARG A 25 -0.848 -6.787 1.832 1.00 0.00 C ATOM 343 CG ARG A 25 0.127 -6.739 0.648 1.00 0.00 C ATOM 344 CD ARG A 25 1.325 -7.661 0.919 1.00 0.00 C ATOM 345 NE ARG A 25 1.998 -8.067 -0.327 1.00 0.00 N ATOM 346 CZ ARG A 25 2.882 -7.378 -1.034 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.303 -6.187 -0.673 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.369 -7.900 -2.137 1.00 0.00 N ATOM 0 H ARG A 25 -3.033 -5.779 1.417 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.945 -8.237 0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.159 -5.773 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.335 -7.189 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.381 -7.048 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.472 -5.717 0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.037 -7.150 1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.987 -8.548 1.455 1.00 0.00 H new ATOM 0 HE ARG A 25 1.754 -8.989 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.948 -5.758 0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.985 -5.691 -1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.066 -8.826 -2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.050 -7.380 -2.690 1.00 0.00 H new ATOM 362 N HIS A 26 -2.958 -8.197 3.759 1.00 0.00 N ATOM 363 CA HIS A 26 -3.282 -9.012 4.921 1.00 0.00 C ATOM 364 C HIS A 26 -4.379 -10.019 4.579 1.00 0.00 C ATOM 365 O HIS A 26 -4.219 -11.212 4.821 1.00 0.00 O ATOM 366 CB HIS A 26 -3.695 -8.101 6.086 1.00 0.00 C ATOM 367 CG HIS A 26 -3.728 -8.841 7.396 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.637 -9.129 8.199 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.832 -9.385 7.985 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.099 -9.839 9.246 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.428 -10.018 9.158 1.00 0.00 N ATOM 0 H HIS A 26 -3.261 -7.228 3.857 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.403 -9.580 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -2.998 -7.266 6.159 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.679 -7.678 5.884 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.843 -9.334 7.608 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.483 -10.215 10.050 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.023 -10.518 9.819 1.00 0.00 H new ATOM 378 N TYR A 27 -5.464 -9.550 3.946 1.00 0.00 N ATOM 379 CA TYR A 27 -6.516 -10.398 3.389 1.00 0.00 C ATOM 380 C TYR A 27 -5.921 -11.475 2.491 1.00 0.00 C ATOM 381 O TYR A 27 -6.176 -12.645 2.739 1.00 0.00 O ATOM 382 CB TYR A 27 -7.554 -9.586 2.606 1.00 0.00 C ATOM 383 CG TYR A 27 -8.924 -9.544 3.246 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.683 -10.728 3.364 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.464 -8.317 3.676 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.994 -10.687 3.869 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.782 -8.269 4.176 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.552 -9.448 4.255 1.00 0.00 C ATOM 389 OH TYR A 27 -12.849 -9.375 4.676 1.00 0.00 O ATOM 0 H TYR A 27 -5.633 -8.554 3.807 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.023 -10.870 4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.188 -8.566 2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.647 -10.006 1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.253 -11.672 3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.871 -7.416 3.623 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.570 -11.596 3.961 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.202 -7.328 4.499 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.067 -8.447 4.903 1.00 0.00 H new ATOM 399 N ILE A 28 -5.131 -11.115 1.473 1.00 0.00 N ATOM 400 CA ILE A 28 -4.513 -12.104 0.580 1.00 0.00 C ATOM 401 C ILE A 28 -3.682 -13.122 1.366 1.00 0.00 C ATOM 402 O ILE A 28 -3.799 -14.314 1.114 1.00 0.00 O ATOM 403 CB ILE A 28 -3.733 -11.416 -0.565 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.225 -11.903 -1.947 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.200 -11.529 -0.474 1.00 0.00 C ATOM 406 CD1 ILE A 28 -4.082 -10.815 -3.018 1.00 0.00 C ATOM 0 H ILE A 28 -4.904 -10.147 1.246 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.305 -12.677 0.098 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.953 -10.355 -0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.657 -12.784 -2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.269 -12.207 -1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.746 -11.015 -1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.856 -11.072 0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.911 -12.580 -0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.439 -11.197 -3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.672 -9.944 -2.733 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.034 -10.530 -3.109 1.00 0.00 H new