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 -4.921 0.814 3.118 1.00 0.00 N ATOM 267 CA TYR A 20 -5.646 0.059 2.089 1.00 0.00 C ATOM 268 C TYR A 20 -4.797 -1.068 1.493 1.00 0.00 C ATOM 269 O TYR A 20 -5.197 -2.235 1.506 1.00 0.00 O ATOM 270 CB TYR A 20 -6.094 1.021 0.981 1.00 0.00 C ATOM 271 CG TYR A 20 -6.874 0.372 -0.143 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.223 0.027 0.054 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.258 0.124 -1.390 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.968 -0.539 -0.992 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.006 -0.423 -2.450 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.367 -0.749 -2.255 1.00 0.00 C ATOM 277 OH TYR A 20 -9.110 -1.244 -3.267 1.00 0.00 O ATOM 0 HA TYR A 20 -6.513 -0.406 2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.707 1.805 1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.213 1.505 0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.687 0.198 1.014 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.212 0.354 -1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.000 -0.814 -0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.541 -0.593 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.554 -1.330 -4.069 1.00 0.00 H new ATOM 287 N ALA A 21 -3.599 -0.724 1.003 1.00 0.00 N ATOM 288 CA ALA A 21 -2.654 -1.698 0.472 1.00 0.00 C ATOM 289 C ALA A 21 -2.299 -2.763 1.516 1.00 0.00 C ATOM 290 O ALA A 21 -2.106 -3.917 1.135 1.00 0.00 O ATOM 291 CB ALA A 21 -1.401 -0.987 -0.050 1.00 0.00 C ATOM 0 H ALA A 21 -3.264 0.239 0.966 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.128 -2.216 -0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.702 -1.724 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.680 -0.292 -0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.928 -0.438 0.764 1.00 0.00 H new ATOM 297 N ALA A 22 -2.269 -2.401 2.807 1.00 0.00 N ATOM 298 CA ALA A 22 -2.057 -3.306 3.937 1.00 0.00 C ATOM 299 C ALA A 22 -3.253 -4.231 4.148 1.00 0.00 C ATOM 300 O ALA A 22 -3.050 -5.432 4.239 1.00 0.00 O ATOM 301 CB ALA A 22 -1.767 -2.530 5.231 1.00 0.00 C ATOM 0 H ALA A 22 -2.397 -1.432 3.099 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.187 -3.915 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.615 -3.233 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.869 -1.926 5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.611 -1.880 5.463 1.00 0.00 H new ATOM 307 N ASP A 23 -4.478 -3.699 4.209 1.00 0.00 N ATOM 308 CA ASP A 23 -5.701 -4.489 4.343 1.00 0.00 C ATOM 309 C ASP A 23 -5.782 -5.524 3.227 1.00 0.00 C ATOM 310 O ASP A 23 -6.015 -6.702 3.493 1.00 0.00 O ATOM 311 CB ASP A 23 -6.944 -3.573 4.331 1.00 0.00 C ATOM 312 CG ASP A 23 -7.973 -3.942 5.408 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.543 -4.302 6.529 1.00 0.00 O ATOM 314 OD2 ASP A 23 -9.179 -3.843 5.093 1.00 0.00 O ATOM 0 H ASP A 23 -4.648 -2.694 4.166 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.676 -5.012 5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.628 -2.540 4.477 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.418 -3.626 3.351 1.00 0.00 H new ATOM 319 N LEU A 24 -5.500 -5.096 1.986 1.00 0.00 N ATOM 320 CA LEU A 24 -5.482 -5.992 0.845 1.00 0.00 C ATOM 321 C LEU A 24 -4.345 -7.016 0.946 1.00 0.00 C ATOM 322 O LEU A 24 -4.575 -8.196 0.678 1.00 0.00 O ATOM 323 CB LEU A 24 -5.447 -5.202 -0.476 1.00 0.00 C ATOM 324 CG LEU A 24 -6.682 -4.305 -0.761 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.861 -4.105 -2.276 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.001 -4.824 -0.172 1.00 0.00 C ATOM 0 H LEU A 24 -5.281 -4.126 1.758 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.410 -6.564 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.557 -4.573 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.339 -5.910 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.466 -3.362 -0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.731 -3.474 -2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.972 -3.626 -2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.007 -5.073 -2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.807 -4.134 -0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.223 -5.807 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.911 -4.900 0.912 1.00 0.00 H new ATOM 338 N ARG A 25 -3.152 -6.604 1.403 1.00 0.00 N ATOM 339 CA ARG A 25 -2.022 -7.496 1.704 1.00 0.00 C ATOM 340 C ARG A 25 -2.339 -8.513 2.795 1.00 0.00 C ATOM 341 O ARG A 25 -1.925 -9.665 2.684 1.00 0.00 O ATOM 342 CB ARG A 25 -0.785 -6.666 2.089 1.00 0.00 C ATOM 343 CG ARG A 25 0.271 -6.622 0.981 1.00 0.00 C ATOM 344 CD ARG A 25 1.456 -7.508 1.380 1.00 0.00 C ATOM 345 NE ARG A 25 2.286 -7.881 0.223 1.00 0.00 N ATOM 346 CZ ARG A 25 3.544 -8.305 0.257 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.222 -8.355 1.384 1.00 0.00 N ATOM 348 NH2 ARG A 25 4.142 -8.694 -0.836 1.00 0.00 N ATOM 0 H ARG A 25 -2.942 -5.621 1.577 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.817 -8.066 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.096 -5.649 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.340 -7.084 2.992 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.157 -6.968 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.605 -5.597 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.070 -6.983 2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.085 -8.411 1.865 1.00 0.00 H new ATOM 0 HE ARG A 25 1.851 -7.806 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.782 -8.064 2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.187 -8.685 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.643 -8.674 -1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.108 -9.018 -0.801 1.00 0.00 H new ATOM 362 N HIS A 26 -3.053 -8.107 3.833 1.00 0.00 N ATOM 363 CA HIS A 26 -3.459 -8.946 4.949 1.00 0.00 C ATOM 364 C HIS A 26 -4.503 -9.964 4.500 1.00 0.00 C ATOM 365 O HIS A 26 -4.312 -11.158 4.723 1.00 0.00 O ATOM 366 CB HIS A 26 -3.990 -8.065 6.091 1.00 0.00 C ATOM 367 CG HIS A 26 -4.193 -8.844 7.359 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.234 -9.076 8.322 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.341 -9.476 7.753 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.793 -9.846 9.268 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.071 -10.107 8.969 1.00 0.00 N ATOM 0 H HIS A 26 -3.379 -7.145 3.924 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.596 -9.502 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.290 -7.250 6.275 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.934 -7.612 5.789 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.281 -9.485 7.222 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.282 -10.205 10.149 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.723 -10.661 9.524 1.00 0.00 H new ATOM 378 N TYR A 27 -5.558 -9.493 3.817 1.00 0.00 N ATOM 379 CA TYR A 27 -6.571 -10.328 3.196 1.00 0.00 C ATOM 380 C TYR A 27 -5.910 -11.395 2.335 1.00 0.00 C ATOM 381 O TYR A 27 -6.099 -12.571 2.614 1.00 0.00 O ATOM 382 CB TYR A 27 -7.564 -9.507 2.355 1.00 0.00 C ATOM 383 CG TYR A 27 -9.000 -9.638 2.813 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.755 -10.763 2.431 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.581 -8.639 3.591 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.102 -10.881 2.821 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.925 -8.749 3.987 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.690 -9.860 3.607 1.00 0.00 C ATOM 389 OH TYR A 27 -12.995 -9.954 3.968 1.00 0.00 O ATOM 0 H TYR A 27 -5.725 -8.496 3.684 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.139 -10.804 3.995 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.275 -8.457 2.390 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.493 -9.823 1.314 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.298 -11.540 1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.999 -7.780 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.682 -11.742 2.524 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.372 -7.971 4.589 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.243 -9.173 4.506 1.00 0.00 H new ATOM 399 N ILE A 28 -5.114 -11.002 1.330 1.00 0.00 N ATOM 400 CA ILE A 28 -4.451 -11.950 0.418 1.00 0.00 C ATOM 401 C ILE A 28 -3.668 -13.008 1.189 1.00 0.00 C ATOM 402 O ILE A 28 -3.835 -14.189 0.912 1.00 0.00 O ATOM 403 CB ILE A 28 -3.603 -11.200 -0.638 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.987 -11.646 -2.068 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.077 -11.273 -0.441 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.729 -10.534 -3.095 1.00 0.00 C ATOM 0 H ILE A 28 -4.911 -10.023 1.126 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.216 -12.494 -0.136 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.852 -10.149 -0.491 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.414 -12.533 -2.339 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.040 -11.927 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.581 -10.715 -1.235 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.814 -10.842 0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.755 -12.314 -0.474 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.011 -10.884 -4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.322 -9.656 -2.838 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.671 -10.272 -3.089 1.00 0.00 H new