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 2.709 2.083 -1.660 1.00 0.00 N ATOM 301 CA LEU A 18 3.735 3.100 -1.275 1.00 0.00 C ATOM 302 C LEU A 18 4.607 2.548 -0.141 1.00 0.00 C ATOM 303 O LEU A 18 5.790 2.824 -0.061 1.00 0.00 O ATOM 304 CB LEU A 18 2.925 4.318 -0.805 1.00 0.00 C ATOM 305 CG LEU A 18 3.606 5.621 -1.250 1.00 0.00 C ATOM 306 CD1 LEU A 18 4.990 5.734 -0.608 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.749 5.637 -2.776 1.00 0.00 C ATOM 0 HA LEU A 18 4.406 3.357 -2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.916 4.270 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.831 4.302 0.281 1.00 0.00 H new ATOM 0 HG LEU A 18 2.993 6.465 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.465 6.661 -0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.889 5.735 0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.603 4.887 -0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.233 6.563 -3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.354 4.788 -3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.762 5.571 -3.235 1.00 0.00 H new ATOM 319 N ALA A 19 4.023 1.761 0.725 1.00 0.00 N ATOM 320 CA ALA A 19 4.794 1.164 1.860 1.00 0.00 C ATOM 321 C ALA A 19 5.915 0.262 1.327 1.00 0.00 C ATOM 322 O ALA A 19 7.005 0.233 1.868 1.00 0.00 O ATOM 323 CB ALA A 19 3.774 0.341 2.651 1.00 0.00 C ATOM 0 H ALA A 19 3.037 1.503 0.695 1.00 0.00 H new ATOM 0 HA ALA A 19 5.267 1.927 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.267 -0.129 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.978 0.994 3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.350 -0.429 2.007 1.00 0.00 H new ATOM 329 N ALA A 20 5.658 -0.465 0.264 1.00 0.00 N ATOM 330 CA ALA A 20 6.714 -1.355 -0.314 1.00 0.00 C ATOM 331 C ALA A 20 7.909 -0.514 -0.783 1.00 0.00 C ATOM 332 O ALA A 20 9.053 -0.884 -0.589 1.00 0.00 O ATOM 333 CB ALA A 20 6.046 -2.052 -1.503 1.00 0.00 C ATOM 0 H ALA A 20 4.764 -0.480 -0.227 1.00 0.00 H new ATOM 0 HA ALA A 20 7.093 -2.073 0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.760 -2.723 -1.979 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.187 -2.625 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.714 -1.304 -2.224 1.00 0.00 H new ATOM 339 N GLY A 21 7.645 0.622 -1.387 1.00 0.00 N ATOM 340 CA GLY A 21 8.755 1.503 -1.861 1.00 0.00 C ATOM 341 C GLY A 21 9.511 2.069 -0.654 1.00 0.00 C ATOM 342 O GLY A 21 10.721 2.185 -0.674 1.00 0.00 O ATOM 0 H GLY A 21 6.706 0.975 -1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.436 0.937 -2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.355 2.316 -2.466 1.00 0.00 H new ATOM 346 N VAL A 22 8.805 2.417 0.400 1.00 0.00 N ATOM 347 CA VAL A 22 9.484 2.969 1.619 1.00 0.00 C ATOM 348 C VAL A 22 10.458 1.928 2.193 1.00 0.00 C ATOM 349 O VAL A 22 11.559 2.257 2.594 1.00 0.00 O ATOM 350 CB VAL A 22 8.354 3.269 2.615 1.00 0.00 C ATOM 351 CG1 VAL A 22 8.946 3.671 3.970 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.492 4.420 2.083 1.00 0.00 C ATOM 0 H VAL A 22 7.790 2.342 0.468 1.00 0.00 H new ATOM 0 HA VAL A 22 10.067 3.863 1.398 1.00 0.00 H new ATOM 0 HB VAL A 22 7.742 2.375 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.139 3.882 4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.558 2.856 4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.563 4.561 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.691 4.632 2.791 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.110 5.309 1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.062 4.138 1.122 1.00 0.00 H new ATOM 362 N GLY A 23 10.063 0.676 2.223 1.00 0.00 N ATOM 363 CA GLY A 23 10.965 -0.391 2.755 1.00 0.00 C ATOM 364 C GLY A 23 12.212 -0.489 1.871 1.00 0.00 C ATOM 365 O GLY A 23 13.322 -0.586 2.359 1.00 0.00 O ATOM 0 H GLY A 23 9.152 0.349 1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.251 -0.163 3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.443 -1.348 2.774 1.00 0.00 H new ATOM 369 N ILE A 24 12.038 -0.450 0.570 1.00 0.00 N ATOM 370 CA ILE A 24 13.217 -0.524 -0.348 1.00 0.00 C ATOM 371 C ILE A 24 14.065 0.745 -0.202 1.00 0.00 C ATOM 372 O ILE A 24 15.275 0.692 -0.267 1.00 0.00 O ATOM 373 CB ILE A 24 12.629 -0.633 -1.764 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.885 -1.969 -1.919 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.754 -0.552 -2.803 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.840 -3.138 -1.652 1.00 0.00 C ATOM 0 H ILE A 24 11.133 -0.370 0.107 1.00 0.00 H new ATOM 0 HA ILE A 24 13.866 -1.371 -0.125 1.00 0.00 H new ATOM 0 HB ILE A 24 11.931 0.190 -1.922 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.046 -2.009 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.472 -2.049 -2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.331 -0.630 -3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.275 0.400 -2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.458 -1.369 -2.642 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.303 -4.080 -1.764 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.665 -3.104 -2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.232 -3.063 -0.638 1.00 0.00 H new ATOM 388 N TYR A 25 13.443 1.884 0.014 1.00 0.00 N ATOM 389 CA TYR A 25 14.230 3.144 0.189 1.00 0.00 C ATOM 390 C TYR A 25 15.100 3.038 1.448 1.00 0.00 C ATOM 391 O TYR A 25 16.138 3.663 1.551 1.00 0.00 O ATOM 392 CB TYR A 25 13.203 4.266 0.336 1.00 0.00 C ATOM 393 CG TYR A 25 13.868 5.587 0.026 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.878 6.073 -1.286 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.473 6.323 1.051 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.493 7.297 -1.574 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.089 7.547 0.764 1.00 0.00 C ATOM 398 CZ TYR A 25 15.098 8.035 -0.549 1.00 0.00 C ATOM 399 OH TYR A 25 15.703 9.241 -0.832 1.00 0.00 O ATOM 0 H TYR A 25 12.431 1.992 0.076 1.00 0.00 H new ATOM 0 HA TYR A 25 14.895 3.331 -0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.364 4.099 -0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.799 4.276 1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.411 5.504 -2.076 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.465 5.947 2.063 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.501 7.672 -2.587 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.557 8.115 1.555 1.00 0.00 H new ATOM 0 HH TYR A 25 16.072 9.623 -0.008 1.00 0.00 H new ATOM 409 N LEU A 26 14.694 2.227 2.397 1.00 0.00 N ATOM 410 CA LEU A 26 15.510 2.047 3.633 1.00 0.00 C ATOM 411 C LEU A 26 16.656 1.069 3.337 1.00 0.00 C ATOM 412 O LEU A 26 17.694 1.103 3.969 1.00 0.00 O ATOM 413 CB LEU A 26 14.549 1.453 4.673 1.00 0.00 C ATOM 414 CG LEU A 26 14.142 2.524 5.694 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.386 3.073 6.396 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.410 3.667 4.983 1.00 0.00 C ATOM 0 H LEU A 26 13.832 1.683 2.366 1.00 0.00 H new ATOM 0 HA LEU A 26 15.950 2.979 3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.663 1.059 4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.026 0.617 5.184 1.00 0.00 H new ATOM 0 HG LEU A 26 13.479 2.075 6.434 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.090 3.833 7.119 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.901 2.262 6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.055 3.516 5.658 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.123 4.425 5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.068 4.112 4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.517 3.278 4.493 1.00 0.00 H new ATOM 428 N LEU A 27 16.471 0.200 2.366 1.00 0.00 N ATOM 429 CA LEU A 27 17.537 -0.783 2.006 1.00 0.00 C ATOM 430 C LEU A 27 17.786 -0.801 0.481 1.00 0.00 C ATOM 431 O LEU A 27 17.752 -1.854 -0.128 1.00 0.00 O ATOM 432 CB LEU A 27 16.973 -2.130 2.467 1.00 0.00 C ATOM 433 CG LEU A 27 18.123 -3.110 2.721 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.642 -2.936 4.150 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.621 -4.544 2.532 1.00 0.00 C ATOM 0 H LEU A 27 15.620 0.133 1.807 1.00 0.00 H new ATOM 0 HA LEU A 27 18.494 -0.541 2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.387 -1.998 3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.300 -2.532 1.710 1.00 0.00 H new ATOM 0 HG LEU A 27 18.931 -2.910 2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.460 -3.634 4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.000 -1.916 4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.836 -3.134 4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.438 -5.242 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.812 -4.742 3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.254 -4.670 1.513 1.00 0.00 H new ATOM 447 N PRO A 28 18.031 0.358 -0.098 1.00 0.00 N ATOM 448 CA PRO A 28 18.281 0.442 -1.552 1.00 0.00 C ATOM 449 C PRO A 28 19.780 0.295 -1.860 1.00 0.00 C ATOM 450 O PRO A 28 20.159 -0.045 -2.966 1.00 0.00 O ATOM 451 CB PRO A 28 17.775 1.838 -1.905 1.00 0.00 C ATOM 452 CG PRO A 28 17.849 2.640 -0.634 1.00 0.00 C ATOM 453 CD PRO A 28 18.098 1.688 0.516 1.00 0.00 C ATOM 0 HA PRO A 28 17.790 -0.346 -2.123 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.387 2.289 -2.687 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.753 1.799 -2.283 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.649 3.377 -0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.921 3.190 -0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.070 1.866 0.977 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.348 1.804 1.299 1.00 0.00 H new