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 -4.815 0.757 3.097 1.00 0.00 N ATOM 267 CA TYR A 20 -5.497 -0.009 2.052 1.00 0.00 C ATOM 268 C TYR A 20 -4.576 -1.112 1.514 1.00 0.00 C ATOM 269 O TYR A 20 -4.952 -2.288 1.545 1.00 0.00 O ATOM 270 CB TYR A 20 -5.927 0.948 0.931 1.00 0.00 C ATOM 271 CG TYR A 20 -7.336 1.491 1.040 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.418 0.713 0.597 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.564 2.782 1.551 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.726 1.222 0.682 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.869 3.302 1.631 1.00 0.00 C ATOM 276 CZ TYR A 20 -9.952 2.519 1.200 1.00 0.00 C ATOM 277 OH TYR A 20 -11.216 2.999 1.315 1.00 0.00 O ATOM 0 HA TYR A 20 -6.383 -0.491 2.466 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.233 1.789 0.909 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.829 0.429 -0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.246 -0.273 0.192 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.729 3.380 1.885 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.560 0.621 0.351 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.036 4.295 2.021 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.189 3.904 1.690 1.00 0.00 H new ATOM 287 N ALA A 21 -3.356 -0.753 1.095 1.00 0.00 N ATOM 288 CA ALA A 21 -2.384 -1.739 0.632 1.00 0.00 C ATOM 289 C ALA A 21 -2.025 -2.782 1.707 1.00 0.00 C ATOM 290 O ALA A 21 -1.777 -3.928 1.347 1.00 0.00 O ATOM 291 CB ALA A 21 -1.137 -1.024 0.088 1.00 0.00 C ATOM 0 H ALA A 21 -3.024 0.211 1.069 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.847 -2.305 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.414 -1.764 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.421 -0.380 -0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.690 -0.421 0.878 1.00 0.00 H new ATOM 297 N ALA A 22 -2.062 -2.422 2.998 1.00 0.00 N ATOM 298 CA ALA A 22 -1.829 -3.317 4.137 1.00 0.00 C ATOM 299 C ALA A 22 -3.006 -4.271 4.380 1.00 0.00 C ATOM 300 O ALA A 22 -2.777 -5.472 4.496 1.00 0.00 O ATOM 301 CB ALA A 22 -1.528 -2.504 5.403 1.00 0.00 C ATOM 0 H ALA A 22 -2.262 -1.464 3.286 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.963 -3.932 3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.358 -3.182 6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.638 -1.896 5.242 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.375 -1.855 5.629 1.00 0.00 H new ATOM 307 N ASP A 23 -4.236 -3.762 4.422 1.00 0.00 N ATOM 308 CA ASP A 23 -5.435 -4.592 4.574 1.00 0.00 C ATOM 309 C ASP A 23 -5.497 -5.621 3.445 1.00 0.00 C ATOM 310 O ASP A 23 -5.642 -6.816 3.721 1.00 0.00 O ATOM 311 CB ASP A 23 -6.720 -3.738 4.604 1.00 0.00 C ATOM 312 CG ASP A 23 -7.655 -4.195 5.730 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.297 -3.981 6.911 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.695 -4.810 5.411 1.00 0.00 O ATOM 0 H ASP A 23 -4.432 -2.763 4.352 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.371 -5.111 5.530 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.461 -2.689 4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.234 -3.814 3.646 1.00 0.00 H new ATOM 319 N LEU A 24 -5.304 -5.183 2.205 1.00 0.00 N ATOM 320 CA LEU A 24 -5.228 -6.066 1.041 1.00 0.00 C ATOM 321 C LEU A 24 -4.076 -7.071 1.175 1.00 0.00 C ATOM 322 O LEU A 24 -4.273 -8.253 0.906 1.00 0.00 O ATOM 323 CB LEU A 24 -5.141 -5.217 -0.243 1.00 0.00 C ATOM 324 CG LEU A 24 -6.532 -4.669 -0.656 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.541 -3.158 -0.925 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.082 -5.404 -1.889 1.00 0.00 C ATOM 0 H LEU A 24 -5.195 -4.195 1.975 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.136 -6.666 0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.453 -4.386 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.731 -5.821 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.176 -4.854 0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.546 -2.845 -1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.236 -2.626 -0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.847 -2.928 -1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.058 -4.995 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.397 -5.273 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.182 -6.466 -1.665 1.00 0.00 H new ATOM 338 N ARG A 25 -2.896 -6.633 1.645 1.00 0.00 N ATOM 339 CA ARG A 25 -1.739 -7.496 1.945 1.00 0.00 C ATOM 340 C ARG A 25 -2.037 -8.555 3.011 1.00 0.00 C ATOM 341 O ARG A 25 -1.504 -9.659 2.909 1.00 0.00 O ATOM 342 CB ARG A 25 -0.545 -6.635 2.396 1.00 0.00 C ATOM 343 CG ARG A 25 0.529 -6.497 1.306 1.00 0.00 C ATOM 344 CD ARG A 25 1.761 -7.340 1.664 1.00 0.00 C ATOM 345 NE ARG A 25 2.295 -8.069 0.506 1.00 0.00 N ATOM 346 CZ ARG A 25 3.429 -8.755 0.478 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.226 -8.816 1.521 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.779 -9.403 -0.607 1.00 0.00 N ATOM 0 H ARG A 25 -2.715 -5.647 1.831 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.500 -8.028 1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.902 -5.644 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.099 -7.077 3.287 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.126 -6.819 0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.815 -5.451 1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.537 -6.691 2.071 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.497 -8.051 2.447 1.00 0.00 H new ATOM 0 HE ARG A 25 1.745 -8.045 -0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.978 -8.328 2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.092 -9.352 1.470 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.178 -9.380 -1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.652 -9.930 -0.627 1.00 0.00 H new ATOM 362 N HIS A 26 -2.841 -8.218 4.004 1.00 0.00 N ATOM 363 CA HIS A 26 -3.261 -9.139 5.054 1.00 0.00 C ATOM 364 C HIS A 26 -4.326 -10.101 4.523 1.00 0.00 C ATOM 365 O HIS A 26 -4.159 -11.313 4.631 1.00 0.00 O ATOM 366 CB HIS A 26 -3.754 -8.340 6.264 1.00 0.00 C ATOM 367 CG HIS A 26 -3.845 -9.196 7.493 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.808 -9.510 8.343 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.964 -9.836 7.948 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.296 -10.327 9.290 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.603 -10.555 9.089 1.00 0.00 N ATOM 0 H HIS A 26 -3.229 -7.280 4.108 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.415 -9.747 5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.077 -7.506 6.450 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.733 -7.913 6.044 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.948 -9.793 7.505 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.717 -10.743 10.101 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.214 -11.140 9.659 1.00 0.00 H new ATOM 378 N TYR A 27 -5.380 -9.571 3.888 1.00 0.00 N ATOM 379 CA TYR A 27 -6.433 -10.340 3.233 1.00 0.00 C ATOM 380 C TYR A 27 -5.883 -11.367 2.260 1.00 0.00 C ATOM 381 O TYR A 27 -6.306 -12.512 2.307 1.00 0.00 O ATOM 382 CB TYR A 27 -7.424 -9.427 2.499 1.00 0.00 C ATOM 383 CG TYR A 27 -8.828 -9.478 3.061 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.082 -8.944 4.336 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.872 -10.027 2.294 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.396 -8.933 4.841 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.191 -10.001 2.787 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.457 -9.444 4.063 1.00 0.00 C ATOM 389 OH TYR A 27 -12.734 -9.335 4.508 1.00 0.00 O ATOM 0 H TYR A 27 -5.523 -8.564 3.817 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.954 -10.870 4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.061 -8.400 2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.453 -9.709 1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.271 -8.543 4.927 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.663 -10.467 1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.592 -8.533 5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.998 -10.405 2.194 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.344 -9.736 3.854 1.00 0.00 H new ATOM 399 N ILE A 28 -4.935 -11.000 1.391 1.00 0.00 N ATOM 400 CA ILE A 28 -4.296 -11.953 0.476 1.00 0.00 C ATOM 401 C ILE A 28 -3.644 -13.100 1.267 1.00 0.00 C ATOM 402 O ILE A 28 -3.900 -14.275 1.003 1.00 0.00 O ATOM 403 CB ILE A 28 -3.347 -11.204 -0.481 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.705 -11.491 -1.953 1.00 0.00 C ATOM 405 CG2 ILE A 28 -1.843 -11.393 -0.208 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.113 -10.442 -2.907 1.00 0.00 C ATOM 0 H ILE A 28 -4.591 -10.044 1.302 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.040 -12.433 -0.161 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.518 -10.148 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.338 -12.479 -2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.789 -11.511 -2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.266 -10.824 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.608 -11.039 0.796 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.589 -12.450 -0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.391 -10.685 -3.933 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.501 -9.456 -2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.027 -10.440 -2.816 1.00 0.00 H new