USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N LEU A 18 2.832 2.018 -1.434 1.00 0.00 N ATOM 301 CA LEU A 18 3.803 3.050 -0.963 1.00 0.00 C ATOM 302 C LEU A 18 4.632 2.494 0.198 1.00 0.00 C ATOM 303 O LEU A 18 5.810 2.774 0.323 1.00 0.00 O ATOM 304 CB LEU A 18 2.946 4.235 -0.501 1.00 0.00 C ATOM 305 CG LEU A 18 3.797 5.508 -0.476 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.030 6.653 -1.141 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.112 5.883 0.975 1.00 0.00 C ATOM 0 HA LEU A 18 4.504 3.346 -1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.097 4.366 -1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.540 4.038 0.491 1.00 0.00 H new ATOM 0 HG LEU A 18 4.726 5.331 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.638 7.558 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.805 6.389 -2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.100 6.830 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.718 6.789 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.182 6.057 1.516 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.661 5.070 1.450 1.00 0.00 H new ATOM 319 N ALA A 19 4.021 1.697 1.038 1.00 0.00 N ATOM 320 CA ALA A 19 4.762 1.098 2.193 1.00 0.00 C ATOM 321 C ALA A 19 5.910 0.222 1.675 1.00 0.00 C ATOM 322 O ALA A 19 7.003 0.237 2.211 1.00 0.00 O ATOM 323 CB ALA A 19 3.730 0.249 2.940 1.00 0.00 C ATOM 0 H ALA A 19 3.038 1.434 0.974 1.00 0.00 H new ATOM 0 HA ALA A 19 5.201 1.856 2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.202 -0.223 3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.911 0.885 3.277 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.341 -0.520 2.273 1.00 0.00 H new ATOM 329 N ALA A 20 5.668 -0.529 0.626 1.00 0.00 N ATOM 330 CA ALA A 20 6.743 -1.395 0.052 1.00 0.00 C ATOM 331 C ALA A 20 7.899 -0.522 -0.452 1.00 0.00 C ATOM 332 O ALA A 20 9.057 -0.851 -0.278 1.00 0.00 O ATOM 333 CB ALA A 20 6.082 -2.139 -1.111 1.00 0.00 C ATOM 0 H ALA A 20 4.771 -0.578 0.143 1.00 0.00 H new ATOM 0 HA ALA A 20 7.157 -2.086 0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.811 -2.797 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.248 -2.732 -0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.715 -1.419 -1.842 1.00 0.00 H new ATOM 339 N GLY A 21 7.586 0.598 -1.064 1.00 0.00 N ATOM 340 CA GLY A 21 8.657 1.508 -1.571 1.00 0.00 C ATOM 341 C GLY A 21 9.452 2.073 -0.388 1.00 0.00 C ATOM 342 O GLY A 21 10.655 2.230 -0.462 1.00 0.00 O ATOM 0 H GLY A 21 6.633 0.919 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.322 0.965 -2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.215 2.321 -2.147 1.00 0.00 H new ATOM 346 N VAL A 22 8.787 2.371 0.706 1.00 0.00 N ATOM 347 CA VAL A 22 9.503 2.919 1.905 1.00 0.00 C ATOM 348 C VAL A 22 10.528 1.895 2.413 1.00 0.00 C ATOM 349 O VAL A 22 11.646 2.241 2.747 1.00 0.00 O ATOM 350 CB VAL A 22 8.409 3.164 2.958 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.042 3.665 4.260 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.423 4.219 2.442 1.00 0.00 C ATOM 0 H VAL A 22 7.780 2.258 0.820 1.00 0.00 H new ATOM 0 HA VAL A 22 10.049 3.835 1.678 1.00 0.00 H new ATOM 0 HB VAL A 22 7.882 2.228 3.145 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.262 3.837 5.001 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.741 2.918 4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.574 4.597 4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.649 4.390 3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.955 5.151 2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.963 3.867 1.519 1.00 0.00 H new ATOM 362 N GLY A 23 10.156 0.635 2.460 1.00 0.00 N ATOM 363 CA GLY A 23 11.104 -0.419 2.931 1.00 0.00 C ATOM 364 C GLY A 23 12.303 -0.490 1.979 1.00 0.00 C ATOM 365 O GLY A 23 13.436 -0.606 2.406 1.00 0.00 O ATOM 0 H GLY A 23 9.233 0.294 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.442 -0.194 3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.600 -1.385 2.971 1.00 0.00 H new ATOM 369 N ILE A 24 12.061 -0.411 0.691 1.00 0.00 N ATOM 370 CA ILE A 24 13.188 -0.462 -0.292 1.00 0.00 C ATOM 371 C ILE A 24 14.056 0.796 -0.152 1.00 0.00 C ATOM 372 O ILE A 24 15.262 0.732 -0.271 1.00 0.00 O ATOM 373 CB ILE A 24 12.524 -0.519 -1.676 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.791 -1.858 -1.847 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.587 -0.377 -2.771 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.778 -3.022 -1.701 1.00 0.00 C ATOM 0 H ILE A 24 11.133 -0.314 0.280 1.00 0.00 H new ATOM 0 HA ILE A 24 13.840 -1.321 -0.131 1.00 0.00 H new ATOM 0 HB ILE A 24 11.809 0.299 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.000 -1.946 -1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.313 -1.897 -2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.109 -0.418 -3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.100 0.578 -2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.309 -1.189 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.248 -3.966 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.553 -2.939 -2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.236 -2.989 -0.712 1.00 0.00 H new ATOM 388 N TYR A 25 13.456 1.935 0.118 1.00 0.00 N ATOM 389 CA TYR A 25 14.267 3.183 0.284 1.00 0.00 C ATOM 390 C TYR A 25 15.207 3.036 1.489 1.00 0.00 C ATOM 391 O TYR A 25 16.256 3.649 1.547 1.00 0.00 O ATOM 392 CB TYR A 25 13.259 4.308 0.519 1.00 0.00 C ATOM 393 CG TYR A 25 13.904 5.628 0.167 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.634 6.330 1.134 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.774 6.147 -1.126 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.232 7.552 0.807 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.373 7.370 -1.453 1.00 0.00 C ATOM 398 CZ TYR A 25 15.101 8.072 -0.486 1.00 0.00 C ATOM 399 OH TYR A 25 15.691 9.278 -0.808 1.00 0.00 O ATOM 0 H TYR A 25 12.449 2.052 0.229 1.00 0.00 H new ATOM 0 HA TYR A 25 14.888 3.387 -0.589 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.369 4.150 -0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.936 4.313 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.735 5.929 2.131 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.212 5.605 -1.872 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.795 8.094 1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.273 7.771 -2.451 1.00 0.00 H new ATOM 0 HH TYR A 25 15.504 9.494 -1.746 1.00 0.00 H new ATOM 409 N LEU A 26 14.847 2.209 2.441 1.00 0.00 N ATOM 410 CA LEU A 26 15.731 1.995 3.626 1.00 0.00 C ATOM 411 C LEU A 26 16.833 0.987 3.263 1.00 0.00 C ATOM 412 O LEU A 26 17.866 0.927 3.901 1.00 0.00 O ATOM 413 CB LEU A 26 14.817 1.424 4.715 1.00 0.00 C ATOM 414 CG LEU A 26 13.893 2.527 5.242 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.594 1.903 5.756 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.587 3.272 6.385 1.00 0.00 C ATOM 0 H LEU A 26 13.979 1.674 2.447 1.00 0.00 H new ATOM 0 HA LEU A 26 16.219 2.912 3.956 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.225 0.602 4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.416 1.017 5.530 1.00 0.00 H new ATOM 0 HG LEU A 26 13.667 3.226 4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.937 2.688 6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.099 1.372 4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.820 1.204 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.930 4.057 6.760 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.814 2.573 7.190 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.512 3.718 6.020 1.00 0.00 H new ATOM 428 N LEU A 27 16.617 0.198 2.230 1.00 0.00 N ATOM 429 CA LEU A 27 17.640 -0.804 1.808 1.00 0.00 C ATOM 430 C LEU A 27 17.813 -0.802 0.273 1.00 0.00 C ATOM 431 O LEU A 27 17.733 -1.844 -0.352 1.00 0.00 O ATOM 432 CB LEU A 27 17.062 -2.141 2.281 1.00 0.00 C ATOM 433 CG LEU A 27 18.201 -3.124 2.563 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.602 -3.029 4.036 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.735 -4.549 2.252 1.00 0.00 C ATOM 0 H LEU A 27 15.770 0.210 1.662 1.00 0.00 H new ATOM 0 HA LEU A 27 18.625 -0.596 2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.466 -1.992 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.396 -2.549 1.521 1.00 0.00 H new ATOM 0 HG LEU A 27 19.058 -2.877 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.413 -3.729 4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.934 -2.015 4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.745 -3.276 4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.546 -5.249 2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.878 -4.797 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.448 -4.617 1.203 1.00 0.00 H new ATOM 447 N PRO A 28 18.039 0.366 -0.299 1.00 0.00 N ATOM 448 CA PRO A 28 18.212 0.479 -1.763 1.00 0.00 C ATOM 449 C PRO A 28 19.693 0.363 -2.159 1.00 0.00 C ATOM 450 O PRO A 28 20.014 0.079 -3.298 1.00 0.00 O ATOM 451 CB PRO A 28 17.675 1.876 -2.061 1.00 0.00 C ATOM 452 CG PRO A 28 17.816 2.654 -0.779 1.00 0.00 C ATOM 453 CD PRO A 28 18.152 1.684 0.334 1.00 0.00 C ATOM 0 HA PRO A 28 17.702 -0.309 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.237 2.347 -2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.634 1.834 -2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.599 3.406 -0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.891 3.184 -0.553 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.156 1.855 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.463 1.785 1.173 1.00 0.00 H new