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=-0.03) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.755 0.727 3.122 1.00 0.00 N ATOM 267 CA TYR A 20 -5.459 -0.020 2.074 1.00 0.00 C ATOM 268 C TYR A 20 -4.562 -1.132 1.527 1.00 0.00 C ATOM 269 O TYR A 20 -4.953 -2.299 1.529 1.00 0.00 O ATOM 270 CB TYR A 20 -5.880 0.942 0.955 1.00 0.00 C ATOM 271 CG TYR A 20 -7.296 1.470 1.030 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.366 0.685 0.560 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.547 2.764 1.534 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.683 1.183 0.623 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.854 3.270 1.596 1.00 0.00 C ATOM 276 CZ TYR A 20 -9.927 2.476 1.152 1.00 0.00 C ATOM 277 OH TYR A 20 -11.195 2.949 1.253 1.00 0.00 O ATOM 0 HA TYR A 20 -6.353 -0.482 2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.197 1.791 0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.753 0.433 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.178 -0.297 0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.723 3.372 1.876 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.506 0.580 0.269 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.035 4.262 1.982 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.178 3.850 1.638 1.00 0.00 H new ATOM 287 N ALA A 21 -3.333 -0.775 1.126 1.00 0.00 N ATOM 288 CA ALA A 21 -2.358 -1.752 0.651 1.00 0.00 C ATOM 289 C ALA A 21 -2.025 -2.814 1.716 1.00 0.00 C ATOM 290 O ALA A 21 -1.752 -3.956 1.347 1.00 0.00 O ATOM 291 CB ALA A 21 -1.103 -1.039 0.142 1.00 0.00 C ATOM 0 H ALA A 21 -2.996 0.188 1.124 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.806 -2.294 -0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.382 -1.777 -0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.370 -0.373 -0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.661 -0.458 0.951 1.00 0.00 H new ATOM 297 N ALA A 22 -2.115 -2.472 3.010 1.00 0.00 N ATOM 298 CA ALA A 22 -1.891 -3.365 4.148 1.00 0.00 C ATOM 299 C ALA A 22 -3.064 -4.337 4.348 1.00 0.00 C ATOM 300 O ALA A 22 -2.846 -5.538 4.449 1.00 0.00 O ATOM 301 CB ALA A 22 -1.649 -2.538 5.421 1.00 0.00 C ATOM 0 H ALA A 22 -2.356 -1.524 3.300 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.006 -3.966 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.483 -3.208 6.264 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.772 -1.905 5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.520 -1.913 5.620 1.00 0.00 H new ATOM 307 N ASP A 23 -4.305 -3.831 4.374 1.00 0.00 N ATOM 308 CA ASP A 23 -5.508 -4.660 4.492 1.00 0.00 C ATOM 309 C ASP A 23 -5.572 -5.652 3.337 1.00 0.00 C ATOM 310 O ASP A 23 -5.772 -6.841 3.564 1.00 0.00 O ATOM 311 CB ASP A 23 -6.782 -3.789 4.511 1.00 0.00 C ATOM 312 CG ASP A 23 -7.825 -4.180 5.562 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.533 -5.056 6.410 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.935 -3.610 5.500 1.00 0.00 O ATOM 0 H ASP A 23 -4.501 -2.832 4.313 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.455 -5.206 5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.491 -2.752 4.680 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.248 -3.833 3.526 1.00 0.00 H new ATOM 319 N LEU A 24 -5.326 -5.173 2.104 1.00 0.00 N ATOM 320 CA LEU A 24 -5.234 -6.035 0.923 1.00 0.00 C ATOM 321 C LEU A 24 -4.075 -7.036 1.040 1.00 0.00 C ATOM 322 O LEU A 24 -4.269 -8.205 0.713 1.00 0.00 O ATOM 323 CB LEU A 24 -5.139 -5.156 -0.341 1.00 0.00 C ATOM 324 CG LEU A 24 -6.516 -4.565 -0.735 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.485 -3.065 -0.997 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.072 -5.266 -1.981 1.00 0.00 C ATOM 0 H LEU A 24 -5.187 -4.182 1.904 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.136 -6.642 0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.432 -4.345 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.748 -5.749 -1.168 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.161 -4.738 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.484 -2.722 -1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.154 -2.545 -0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.795 -2.852 -1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.039 -4.835 -2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.381 -5.132 -2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.192 -6.330 -1.777 1.00 0.00 H new ATOM 338 N ARG A 25 -2.912 -6.622 1.577 1.00 0.00 N ATOM 339 CA ARG A 25 -1.766 -7.501 1.885 1.00 0.00 C ATOM 340 C ARG A 25 -2.095 -8.575 2.920 1.00 0.00 C ATOM 341 O ARG A 25 -1.562 -9.685 2.834 1.00 0.00 O ATOM 342 CB ARG A 25 -0.583 -6.666 2.402 1.00 0.00 C ATOM 343 CG ARG A 25 0.540 -6.444 1.377 1.00 0.00 C ATOM 344 CD ARG A 25 1.785 -7.279 1.708 1.00 0.00 C ATOM 345 NE ARG A 25 1.709 -8.644 1.161 1.00 0.00 N ATOM 346 CZ ARG A 25 2.450 -9.683 1.527 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.311 -9.599 2.517 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.342 -10.830 0.899 1.00 0.00 N ATOM 0 H ARG A 25 -2.738 -5.645 1.814 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.509 -8.005 0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.956 -5.695 2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.164 -7.158 3.280 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.181 -6.705 0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.807 -5.387 1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.669 -6.780 1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.907 -7.331 2.790 1.00 0.00 H new ATOM 0 HE ARG A 25 1.019 -8.808 0.428 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.422 -8.721 3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.868 -10.412 2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.686 -10.927 0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.914 -11.624 1.185 1.00 0.00 H new ATOM 362 N HIS A 26 -2.951 -8.261 3.893 1.00 0.00 N ATOM 363 CA HIS A 26 -3.375 -9.202 4.913 1.00 0.00 C ATOM 364 C HIS A 26 -4.439 -10.137 4.355 1.00 0.00 C ATOM 365 O HIS A 26 -4.237 -11.344 4.388 1.00 0.00 O ATOM 366 CB HIS A 26 -3.873 -8.479 6.165 1.00 0.00 C ATOM 367 CG HIS A 26 -3.908 -9.419 7.350 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.801 -9.925 7.992 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.017 -9.933 7.956 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.243 -10.737 8.974 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.582 -10.765 8.994 1.00 0.00 N ATOM 0 H HIS A 26 -3.370 -7.336 3.990 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.512 -9.799 5.208 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.222 -7.633 6.385 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.870 -8.076 5.985 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.043 -9.734 7.684 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.606 -11.288 9.650 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.170 -11.291 9.640 1.00 0.00 H new ATOM 378 N TYR A 27 -5.517 -9.596 3.772 1.00 0.00 N ATOM 379 CA TYR A 27 -6.534 -10.349 3.047 1.00 0.00 C ATOM 380 C TYR A 27 -5.902 -11.337 2.079 1.00 0.00 C ATOM 381 O TYR A 27 -6.340 -12.469 2.064 1.00 0.00 O ATOM 382 CB TYR A 27 -7.501 -9.426 2.285 1.00 0.00 C ATOM 383 CG TYR A 27 -8.848 -9.253 2.956 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.801 -10.286 2.876 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.159 -8.063 3.634 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.071 -10.126 3.459 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.428 -7.894 4.217 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.389 -8.924 4.125 1.00 0.00 C ATOM 389 OH TYR A 27 -12.624 -8.766 4.669 1.00 0.00 O ATOM 0 H TYR A 27 -5.706 -8.594 3.796 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.105 -10.899 3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.036 -8.447 2.169 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.655 -9.826 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.556 -11.205 2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.423 -7.276 3.708 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.800 -10.921 3.397 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.667 -6.977 4.735 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.684 -7.884 5.093 1.00 0.00 H new ATOM 399 N ILE A 28 -4.864 -10.950 1.319 1.00 0.00 N ATOM 400 CA ILE A 28 -4.164 -11.894 0.442 1.00 0.00 C ATOM 401 C ILE A 28 -3.615 -13.077 1.238 1.00 0.00 C ATOM 402 O ILE A 28 -4.009 -14.206 0.954 1.00 0.00 O ATOM 403 CB ILE A 28 -3.136 -11.162 -0.462 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.458 -11.405 -1.953 1.00 0.00 C ATOM 405 CG2 ILE A 28 -1.650 -11.433 -0.173 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.088 -10.194 -2.822 1.00 0.00 C ATOM 0 H ILE A 28 -4.496 -9.999 1.296 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.873 -12.338 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.261 -10.110 -0.207 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.915 -12.283 -2.303 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.520 -11.621 -2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.034 -10.865 -0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.417 -11.130 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.444 -12.497 -0.291 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.330 -10.406 -3.863 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.650 -9.322 -2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.020 -9.994 -2.731 1.00 0.00 H new