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=-0.00939 X(o=-0.0094,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.687 0.735 3.098 1.00 0.00 N ATOM 267 CA TYR A 20 -5.468 -0.024 2.115 1.00 0.00 C ATOM 268 C TYR A 20 -4.613 -1.124 1.497 1.00 0.00 C ATOM 269 O TYR A 20 -5.001 -2.289 1.515 1.00 0.00 O ATOM 270 CB TYR A 20 -5.994 0.923 1.032 1.00 0.00 C ATOM 271 CG TYR A 20 -7.011 1.970 1.463 1.00 0.00 C ATOM 272 CD1 TYR A 20 -7.503 2.037 2.785 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.482 2.888 0.499 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.461 2.999 3.144 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.443 3.852 0.853 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.947 3.898 2.172 1.00 0.00 C ATOM 277 OH TYR A 20 -9.879 4.828 2.502 1.00 0.00 O ATOM 0 HA TYR A 20 -6.316 -0.492 2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.142 1.440 0.591 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.443 0.319 0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.139 1.342 3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.104 2.850 -0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.824 3.050 4.160 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.796 4.558 0.116 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.100 5.364 1.712 1.00 0.00 H new ATOM 287 N ALA A 21 -3.415 -0.764 1.025 1.00 0.00 N ATOM 288 CA ALA A 21 -2.438 -1.730 0.533 1.00 0.00 C ATOM 289 C ALA A 21 -2.113 -2.802 1.592 1.00 0.00 C ATOM 290 O ALA A 21 -1.924 -3.952 1.217 1.00 0.00 O ATOM 291 CB ALA A 21 -1.189 -0.993 0.055 1.00 0.00 C ATOM 0 H ALA A 21 -3.099 0.205 0.975 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.866 -2.265 -0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.459 -1.714 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.457 -0.306 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.758 -0.431 0.884 1.00 0.00 H new ATOM 297 N ALA A 22 -2.106 -2.447 2.887 1.00 0.00 N ATOM 298 CA ALA A 22 -1.870 -3.354 4.005 1.00 0.00 C ATOM 299 C ALA A 22 -3.078 -4.277 4.268 1.00 0.00 C ATOM 300 O ALA A 22 -2.868 -5.474 4.351 1.00 0.00 O ATOM 301 CB ALA A 22 -1.504 -2.560 5.265 1.00 0.00 C ATOM 0 H ALA A 22 -2.271 -1.486 3.187 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.031 -3.997 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.331 -3.249 6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.600 -1.980 5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.321 -1.886 5.520 1.00 0.00 H new ATOM 307 N ASP A 23 -4.294 -3.737 4.341 1.00 0.00 N ATOM 308 CA ASP A 23 -5.537 -4.520 4.429 1.00 0.00 C ATOM 309 C ASP A 23 -5.600 -5.553 3.306 1.00 0.00 C ATOM 310 O ASP A 23 -5.809 -6.731 3.574 1.00 0.00 O ATOM 311 CB ASP A 23 -6.773 -3.605 4.353 1.00 0.00 C ATOM 312 CG ASP A 23 -7.384 -3.310 5.721 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.946 -4.264 6.311 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.339 -2.134 6.137 1.00 0.00 O ATOM 0 H ASP A 23 -4.451 -2.729 4.341 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.538 -5.032 5.391 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.494 -2.666 3.876 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.526 -4.073 3.719 1.00 0.00 H new ATOM 319 N LEU A 24 -5.348 -5.125 2.055 1.00 0.00 N ATOM 320 CA LEU A 24 -5.290 -6.044 0.915 1.00 0.00 C ATOM 321 C LEU A 24 -4.163 -7.068 1.094 1.00 0.00 C ATOM 322 O LEU A 24 -4.424 -8.265 0.984 1.00 0.00 O ATOM 323 CB LEU A 24 -5.160 -5.247 -0.395 1.00 0.00 C ATOM 324 CG LEU A 24 -6.523 -4.665 -0.846 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.433 -3.212 -1.321 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.138 -5.500 -1.978 1.00 0.00 C ATOM 0 H LEU A 24 -5.182 -4.148 1.813 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.219 -6.612 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.445 -4.436 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.763 -5.894 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.154 -4.699 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.422 -2.866 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.061 -2.586 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.752 -3.148 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.094 -5.066 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.463 -5.506 -2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.295 -6.522 -1.633 1.00 0.00 H new ATOM 338 N ARG A 25 -2.937 -6.628 1.434 1.00 0.00 N ATOM 339 CA ARG A 25 -1.807 -7.518 1.751 1.00 0.00 C ATOM 340 C ARG A 25 -2.099 -8.506 2.874 1.00 0.00 C ATOM 341 O ARG A 25 -1.554 -9.602 2.851 1.00 0.00 O ATOM 342 CB ARG A 25 -0.557 -6.680 2.094 1.00 0.00 C ATOM 343 CG ARG A 25 0.456 -6.638 0.939 1.00 0.00 C ATOM 344 CD ARG A 25 1.670 -7.507 1.290 1.00 0.00 C ATOM 345 NE ARG A 25 2.342 -8.055 0.100 1.00 0.00 N ATOM 346 CZ ARG A 25 3.129 -9.125 0.080 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.446 -9.767 1.183 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.613 -9.573 -1.050 1.00 0.00 N ATOM 0 H ARG A 25 -2.702 -5.637 1.497 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.628 -8.117 0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.862 -5.664 2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.077 -7.095 2.980 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.008 -6.998 0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.772 -5.611 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.382 -6.914 1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.350 -8.328 1.932 1.00 0.00 H new ATOM 0 HE ARG A 25 2.190 -7.571 -0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.086 -9.446 2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.052 -10.586 1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.387 -9.100 -1.925 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.217 -10.395 -1.056 1.00 0.00 H new ATOM 362 N HIS A 26 -2.956 -8.149 3.830 1.00 0.00 N ATOM 363 CA HIS A 26 -3.373 -8.998 4.926 1.00 0.00 C ATOM 364 C HIS A 26 -4.446 -9.991 4.466 1.00 0.00 C ATOM 365 O HIS A 26 -4.261 -11.194 4.629 1.00 0.00 O ATOM 366 CB HIS A 26 -3.878 -8.130 6.084 1.00 0.00 C ATOM 367 CG HIS A 26 -4.118 -8.933 7.332 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.200 -9.192 8.323 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.282 -9.569 7.674 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.799 -9.955 9.251 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.061 -10.207 8.896 1.00 0.00 N ATOM 0 H HIS A 26 -3.390 -7.226 3.856 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.519 -9.579 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.150 -7.346 6.293 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.803 -7.635 5.789 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.200 -9.576 7.105 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.328 -10.313 10.154 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.738 -10.762 9.420 1.00 0.00 H new ATOM 378 N TYR A 27 -5.530 -9.495 3.856 1.00 0.00 N ATOM 379 CA TYR A 27 -6.600 -10.310 3.277 1.00 0.00 C ATOM 380 C TYR A 27 -6.019 -11.361 2.333 1.00 0.00 C ATOM 381 O TYR A 27 -6.291 -12.539 2.505 1.00 0.00 O ATOM 382 CB TYR A 27 -7.631 -9.416 2.560 1.00 0.00 C ATOM 383 CG TYR A 27 -9.077 -9.673 2.954 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.465 -9.577 4.308 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.047 -9.944 1.967 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.807 -9.758 4.674 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.396 -10.134 2.330 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.773 -10.035 3.685 1.00 0.00 C ATOM 389 OH TYR A 27 -13.071 -10.234 4.054 1.00 0.00 O ATOM 0 H TYR A 27 -5.689 -8.493 3.750 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.117 -10.834 4.081 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.392 -8.373 2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.531 -9.560 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.725 -9.363 5.065 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.755 -10.006 0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.100 -9.685 5.711 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.136 -10.354 1.575 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.614 -10.413 3.258 1.00 0.00 H new ATOM 399 N ILE A 28 -5.149 -10.972 1.393 1.00 0.00 N ATOM 400 CA ILE A 28 -4.489 -11.913 0.481 1.00 0.00 C ATOM 401 C ILE A 28 -3.740 -13.008 1.247 1.00 0.00 C ATOM 402 O ILE A 28 -3.883 -14.177 0.923 1.00 0.00 O ATOM 403 CB ILE A 28 -3.612 -11.158 -0.542 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.032 -11.535 -1.976 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.095 -11.295 -0.329 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.538 -10.502 -3.009 1.00 0.00 C ATOM 0 H ILE A 28 -4.884 -9.999 1.244 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.252 -12.435 -0.096 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.800 -10.097 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.632 -12.518 -2.225 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.118 -11.610 -2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.567 -10.730 -1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.829 -10.907 0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.812 -12.346 -0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.855 -10.805 -4.007 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.959 -9.524 -2.776 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.450 -10.446 -2.976 1.00 0.00 H new