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 -4.763 0.893 3.075 1.00 0.00 N ATOM 267 CA TYR A 20 -5.497 0.280 1.965 1.00 0.00 C ATOM 268 C TYR A 20 -4.744 -0.932 1.387 1.00 0.00 C ATOM 269 O TYR A 20 -5.304 -2.028 1.289 1.00 0.00 O ATOM 270 CB TYR A 20 -5.730 1.352 0.884 1.00 0.00 C ATOM 271 CG TYR A 20 -7.100 1.297 0.253 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.187 1.839 0.962 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.293 0.731 -1.023 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.467 1.815 0.399 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.575 0.699 -1.591 1.00 0.00 C ATOM 276 CZ TYR A 20 -9.670 1.238 -0.871 1.00 0.00 C ATOM 277 OH TYR A 20 -10.944 1.195 -1.359 1.00 0.00 O ATOM 0 HA TYR A 20 -6.454 -0.093 2.330 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.584 2.338 1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.977 1.237 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.034 2.273 1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.453 0.321 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.301 2.239 0.938 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.726 0.267 -2.569 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.941 0.773 -2.243 1.00 0.00 H new ATOM 287 N ALA A 21 -3.474 -0.741 1.040 1.00 0.00 N ATOM 288 CA ALA A 21 -2.591 -1.791 0.538 1.00 0.00 C ATOM 289 C ALA A 21 -2.398 -2.894 1.584 1.00 0.00 C ATOM 290 O ALA A 21 -2.287 -4.052 1.198 1.00 0.00 O ATOM 291 CB ALA A 21 -1.259 -1.183 0.110 1.00 0.00 C ATOM 0 H ALA A 21 -3.019 0.170 1.101 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.052 -2.256 -0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.603 -1.970 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.430 -0.449 -0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.790 -0.696 0.965 1.00 0.00 H new ATOM 297 N ALA A 22 -2.390 -2.551 2.879 1.00 0.00 N ATOM 298 CA ALA A 22 -2.287 -3.456 4.019 1.00 0.00 C ATOM 299 C ALA A 22 -3.579 -4.244 4.222 1.00 0.00 C ATOM 300 O ALA A 22 -3.482 -5.458 4.335 1.00 0.00 O ATOM 301 CB ALA A 22 -1.954 -2.685 5.302 1.00 0.00 C ATOM 0 H ALA A 22 -2.460 -1.576 3.170 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.480 -4.156 3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.883 -3.382 6.137 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.003 -2.167 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.740 -1.957 5.503 1.00 0.00 H new ATOM 307 N ASP A 23 -4.751 -3.599 4.249 1.00 0.00 N ATOM 308 CA ASP A 23 -6.036 -4.289 4.320 1.00 0.00 C ATOM 309 C ASP A 23 -6.137 -5.297 3.178 1.00 0.00 C ATOM 310 O ASP A 23 -6.379 -6.482 3.416 1.00 0.00 O ATOM 311 CB ASP A 23 -7.202 -3.275 4.263 1.00 0.00 C ATOM 312 CG ASP A 23 -8.335 -3.583 5.254 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.021 -3.905 6.424 1.00 0.00 O ATOM 314 OD2 ASP A 23 -9.503 -3.464 4.825 1.00 0.00 O ATOM 0 H ASP A 23 -4.831 -2.582 4.222 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.104 -4.822 5.269 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.814 -2.277 4.466 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.609 -3.259 3.252 1.00 0.00 H new ATOM 319 N LEU A 24 -5.850 -4.845 1.948 1.00 0.00 N ATOM 320 CA LEU A 24 -5.854 -5.726 0.783 1.00 0.00 C ATOM 321 C LEU A 24 -4.798 -6.826 0.880 1.00 0.00 C ATOM 322 O LEU A 24 -5.106 -7.964 0.542 1.00 0.00 O ATOM 323 CB LEU A 24 -5.716 -4.927 -0.524 1.00 0.00 C ATOM 324 CG LEU A 24 -6.961 -4.128 -0.954 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.838 -3.739 -2.438 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.277 -4.893 -0.727 1.00 0.00 C ATOM 0 H LEU A 24 -5.613 -3.875 1.740 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.823 -6.224 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.881 -4.234 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.456 -5.619 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.999 -3.238 -0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.720 -3.174 -2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.948 -3.127 -2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.759 -4.641 -3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.116 -4.277 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.264 -5.819 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.384 -5.126 0.332 1.00 0.00 H new ATOM 338 N ARG A 25 -3.594 -6.532 1.387 1.00 0.00 N ATOM 339 CA ARG A 25 -2.577 -7.539 1.691 1.00 0.00 C ATOM 340 C ARG A 25 -3.061 -8.546 2.716 1.00 0.00 C ATOM 341 O ARG A 25 -2.928 -9.737 2.483 1.00 0.00 O ATOM 342 CB ARG A 25 -1.274 -6.868 2.162 1.00 0.00 C ATOM 343 CG ARG A 25 -0.199 -6.886 1.062 1.00 0.00 C ATOM 344 CD ARG A 25 0.900 -7.905 1.409 1.00 0.00 C ATOM 345 NE ARG A 25 1.548 -8.450 0.214 1.00 0.00 N ATOM 346 CZ ARG A 25 2.450 -7.859 -0.562 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.876 -6.639 -0.319 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.923 -8.506 -1.596 1.00 0.00 N ATOM 0 H ARG A 25 -3.299 -5.579 1.599 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.377 -8.086 0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.479 -5.838 2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.899 -7.382 3.047 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.653 -7.142 0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.237 -5.893 0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.649 -7.427 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.467 -8.720 1.989 1.00 0.00 H new ATOM 0 HE ARG A 25 1.274 -9.395 -0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.513 -6.122 0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.569 -6.209 -0.931 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.599 -9.452 -1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.616 -8.065 -2.200 1.00 0.00 H new ATOM 362 N HIS A 26 -3.608 -8.108 3.844 1.00 0.00 N ATOM 363 CA HIS A 26 -4.095 -8.976 4.908 1.00 0.00 C ATOM 364 C HIS A 26 -5.176 -9.917 4.364 1.00 0.00 C ATOM 365 O HIS A 26 -5.061 -11.134 4.510 1.00 0.00 O ATOM 366 CB HIS A 26 -4.585 -8.108 6.069 1.00 0.00 C ATOM 367 CG HIS A 26 -4.737 -8.872 7.354 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.737 -9.126 8.264 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.893 -9.402 7.852 1.00 0.00 C ATOM 370 CE1 HIS A 26 -4.279 -9.791 9.293 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.599 -9.966 9.095 1.00 0.00 N ATOM 0 H HIS A 26 -3.728 -7.116 4.048 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.295 -9.612 5.286 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.884 -7.287 6.222 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.544 -7.663 5.802 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.860 -9.387 7.371 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.734 -10.138 10.159 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.256 -10.421 9.729 1.00 0.00 H new ATOM 378 N TYR A 27 -6.130 -9.367 3.612 1.00 0.00 N ATOM 379 CA TYR A 27 -7.207 -10.092 2.930 1.00 0.00 C ATOM 380 C TYR A 27 -6.758 -10.944 1.721 1.00 0.00 C ATOM 381 O TYR A 27 -7.579 -11.314 0.881 1.00 0.00 O ATOM 382 CB TYR A 27 -8.304 -9.078 2.547 1.00 0.00 C ATOM 383 CG TYR A 27 -9.698 -9.469 2.996 1.00 0.00 C ATOM 384 CD1 TYR A 27 -10.122 -9.122 4.289 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.560 -10.152 2.119 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.425 -9.465 4.718 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.855 -10.489 2.536 1.00 0.00 C ATOM 388 CZ TYR A 27 -12.288 -10.150 3.836 1.00 0.00 C ATOM 389 OH TYR A 27 -13.526 -10.529 4.247 1.00 0.00 O ATOM 0 H TYR A 27 -6.177 -8.360 3.454 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.594 -10.834 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.054 -8.109 2.979 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.305 -8.953 1.464 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.454 -8.594 4.954 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.225 -10.416 1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.757 -9.205 5.712 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.521 -11.008 1.863 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.988 -10.988 3.514 1.00 0.00 H new ATOM 399 N ILE A 28 -5.473 -11.278 1.642 1.00 0.00 N ATOM 400 CA ILE A 28 -4.856 -12.064 0.565 1.00 0.00 C ATOM 401 C ILE A 28 -3.752 -12.957 1.124 1.00 0.00 C ATOM 402 O ILE A 28 -3.746 -14.161 0.878 1.00 0.00 O ATOM 403 CB ILE A 28 -4.412 -11.110 -0.576 1.00 0.00 C ATOM 404 CG1 ILE A 28 -5.124 -11.463 -1.895 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.893 -10.949 -0.770 1.00 0.00 C ATOM 406 CD1 ILE A 28 -5.179 -10.267 -2.859 1.00 0.00 C ATOM 0 H ILE A 28 -4.800 -10.999 2.355 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.575 -12.752 0.121 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.730 -10.121 -0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.605 -12.292 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.137 -11.802 -1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.702 -10.261 -1.593 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.449 -10.554 0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.451 -11.919 -0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.690 -10.562 -3.776 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -5.721 -9.446 -2.390 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.165 -9.944 -3.096 1.00 0.00 H new