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 -5.115 0.779 3.091 1.00 0.00 N ATOM 267 CA TYR A 20 -5.821 0.087 2.016 1.00 0.00 C ATOM 268 C TYR A 20 -4.987 -1.050 1.428 1.00 0.00 C ATOM 269 O TYR A 20 -5.371 -2.214 1.469 1.00 0.00 O ATOM 270 CB TYR A 20 -6.202 1.109 0.937 1.00 0.00 C ATOM 271 CG TYR A 20 -7.005 0.551 -0.226 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.348 0.159 -0.043 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.407 0.421 -1.496 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.085 -0.360 -1.123 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.149 -0.080 -2.584 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.490 -0.478 -2.399 1.00 0.00 C ATOM 277 OH TYR A 20 -9.165 -1.038 -3.438 1.00 0.00 O ATOM 0 HA TYR A 20 -6.723 -0.370 2.423 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.776 1.909 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.289 1.558 0.546 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.811 0.258 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.375 0.707 -1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.109 -0.669 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.692 -0.159 -3.559 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.598 -1.033 -4.237 1.00 0.00 H new ATOM 287 N ALA A 21 -3.792 -0.707 0.928 1.00 0.00 N ATOM 288 CA ALA A 21 -2.824 -1.644 0.383 1.00 0.00 C ATOM 289 C ALA A 21 -2.454 -2.724 1.407 1.00 0.00 C ATOM 290 O ALA A 21 -2.292 -3.873 1.009 1.00 0.00 O ATOM 291 CB ALA A 21 -1.586 -0.867 -0.096 1.00 0.00 C ATOM 0 H ALA A 21 -3.471 0.261 0.895 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.266 -2.162 -0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.855 -1.564 -0.506 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.880 -0.154 -0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.145 -0.332 0.745 1.00 0.00 H new ATOM 297 N ALA A 22 -2.389 -2.379 2.701 1.00 0.00 N ATOM 298 CA ALA A 22 -2.103 -3.281 3.818 1.00 0.00 C ATOM 299 C ALA A 22 -3.279 -4.210 4.100 1.00 0.00 C ATOM 300 O ALA A 22 -3.052 -5.406 4.183 1.00 0.00 O ATOM 301 CB ALA A 22 -1.763 -2.527 5.106 1.00 0.00 C ATOM 0 H ALA A 22 -2.542 -1.418 3.008 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.235 -3.864 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.559 -3.242 5.903 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.883 -1.906 4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.605 -1.896 5.391 1.00 0.00 H new ATOM 307 N ASP A 23 -4.508 -3.699 4.226 1.00 0.00 N ATOM 308 CA ASP A 23 -5.692 -4.530 4.362 1.00 0.00 C ATOM 309 C ASP A 23 -5.774 -5.523 3.205 1.00 0.00 C ATOM 310 O ASP A 23 -5.983 -6.708 3.448 1.00 0.00 O ATOM 311 CB ASP A 23 -6.979 -3.682 4.434 1.00 0.00 C ATOM 312 CG ASP A 23 -7.486 -3.444 5.870 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.263 -4.317 6.752 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.120 -2.387 6.077 1.00 0.00 O ATOM 0 H ASP A 23 -4.702 -2.698 4.236 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.607 -5.079 5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.795 -2.718 3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.762 -4.177 3.859 1.00 0.00 H new ATOM 319 N LEU A 24 -5.517 -5.065 1.969 1.00 0.00 N ATOM 320 CA LEU A 24 -5.517 -5.956 0.808 1.00 0.00 C ATOM 321 C LEU A 24 -4.350 -6.960 0.868 1.00 0.00 C ATOM 322 O LEU A 24 -4.568 -8.144 0.599 1.00 0.00 O ATOM 323 CB LEU A 24 -5.548 -5.146 -0.501 1.00 0.00 C ATOM 324 CG LEU A 24 -6.797 -4.252 -0.720 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.101 -4.103 -2.217 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.078 -4.729 -0.024 1.00 0.00 C ATOM 0 H LEU A 24 -5.309 -4.090 1.754 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.428 -6.553 0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.662 -4.512 -0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.473 -5.841 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.523 -3.302 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.980 -3.473 -2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.248 -3.645 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.291 -5.085 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.890 -4.035 -0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.342 -5.722 -0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.913 -4.770 1.053 1.00 0.00 H new ATOM 338 N ARG A 25 -3.159 -6.535 1.293 1.00 0.00 N ATOM 339 CA ARG A 25 -2.004 -7.402 1.548 1.00 0.00 C ATOM 340 C ARG A 25 -2.254 -8.426 2.649 1.00 0.00 C ATOM 341 O ARG A 25 -1.804 -9.563 2.529 1.00 0.00 O ATOM 342 CB ARG A 25 -0.776 -6.539 1.903 1.00 0.00 C ATOM 343 CG ARG A 25 0.237 -6.447 0.750 1.00 0.00 C ATOM 344 CD ARG A 25 1.460 -7.305 1.087 1.00 0.00 C ATOM 345 NE ARG A 25 2.309 -7.548 -0.091 1.00 0.00 N ATOM 346 CZ ARG A 25 3.534 -8.066 -0.070 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.109 -8.406 1.060 1.00 0.00 N ATOM 348 NH2 ARG A 25 4.183 -8.267 -1.193 1.00 0.00 N ATOM 0 H ARG A 25 -2.964 -5.550 1.475 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.821 -7.965 0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.107 -5.536 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.284 -6.958 2.781 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.219 -6.790 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.536 -5.411 0.594 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.047 -6.810 1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.130 -8.259 1.499 1.00 0.00 H new ATOM 0 HE ARG A 25 1.925 -7.297 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.616 -8.275 1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.049 -8.802 1.055 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.748 -8.026 -2.084 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.122 -8.664 -1.175 1.00 0.00 H new ATOM 362 N HIS A 26 -2.969 -8.039 3.704 1.00 0.00 N ATOM 363 CA HIS A 26 -3.323 -8.883 4.827 1.00 0.00 C ATOM 364 C HIS A 26 -4.366 -9.901 4.373 1.00 0.00 C ATOM 365 O HIS A 26 -4.136 -11.092 4.541 1.00 0.00 O ATOM 366 CB HIS A 26 -3.837 -8.043 6.002 1.00 0.00 C ATOM 367 CG HIS A 26 -3.933 -8.842 7.276 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.881 -9.144 8.109 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.050 -9.415 7.807 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.367 -9.890 9.119 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.674 -10.064 8.991 1.00 0.00 N ATOM 0 H HIS A 26 -3.329 -7.089 3.796 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.437 -9.413 5.177 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.172 -7.194 6.157 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.818 -7.638 5.755 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.046 -9.376 7.390 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.771 -10.292 9.925 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.287 -10.571 9.629 1.00 0.00 H new ATOM 378 N TYR A 27 -5.458 -9.450 3.739 1.00 0.00 N ATOM 379 CA TYR A 27 -6.479 -10.305 3.137 1.00 0.00 C ATOM 380 C TYR A 27 -5.862 -11.358 2.228 1.00 0.00 C ATOM 381 O TYR A 27 -6.141 -12.534 2.420 1.00 0.00 O ATOM 382 CB TYR A 27 -7.514 -9.484 2.352 1.00 0.00 C ATOM 383 CG TYR A 27 -8.916 -9.563 2.918 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.173 -9.113 4.226 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.962 -10.072 2.131 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.477 -9.167 4.743 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.269 -10.146 2.647 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.531 -9.682 3.954 1.00 0.00 C ATOM 389 OH TYR A 27 -12.796 -9.715 4.453 1.00 0.00 O ATOM 0 H TYR A 27 -5.656 -8.455 3.631 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.987 -10.809 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.198 -8.441 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.530 -9.830 1.319 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.367 -8.726 4.832 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.762 -10.408 1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.675 -8.815 5.745 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.067 -10.556 2.046 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.402 -10.097 3.784 1.00 0.00 H new ATOM 399 N ILE A 28 -5.028 -10.966 1.262 1.00 0.00 N ATOM 400 CA ILE A 28 -4.365 -11.912 0.358 1.00 0.00 C ATOM 401 C ILE A 28 -3.618 -12.987 1.158 1.00 0.00 C ATOM 402 O ILE A 28 -3.882 -14.175 0.963 1.00 0.00 O ATOM 403 CB ILE A 28 -3.498 -11.155 -0.683 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.894 -11.558 -2.117 1.00 0.00 C ATOM 405 CG2 ILE A 28 -1.972 -11.252 -0.495 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.455 -10.518 -3.156 1.00 0.00 C ATOM 0 H ILE A 28 -4.793 -9.989 1.084 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.109 -12.453 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.724 -10.104 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.445 -12.521 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.975 -11.688 -2.170 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.472 -10.685 -1.280 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.699 -10.844 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.664 -12.296 -0.550 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.757 -10.847 -4.150 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.925 -9.560 -2.933 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.371 -10.407 -3.124 1.00 0.00 H new