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 2.903 2.014 -1.216 1.00 0.00 N ATOM 301 CA LEU A 18 3.883 3.040 -0.751 1.00 0.00 C ATOM 302 C LEU A 18 4.675 2.490 0.438 1.00 0.00 C ATOM 303 O LEU A 18 5.860 2.732 0.572 1.00 0.00 O ATOM 304 CB LEU A 18 3.036 4.247 -0.332 1.00 0.00 C ATOM 305 CG LEU A 18 3.903 5.509 -0.338 1.00 0.00 C ATOM 306 CD1 LEU A 18 4.019 6.045 -1.767 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.258 6.573 0.553 1.00 0.00 C ATOM 0 HA LEU A 18 4.605 3.310 -1.522 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.195 4.368 -1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.619 4.084 0.662 1.00 0.00 H new ATOM 0 HG LEU A 18 4.896 5.268 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.636 6.943 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.477 5.288 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.026 6.286 -2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.874 7.472 0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.265 6.812 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.175 6.193 1.571 1.00 0.00 H new ATOM 319 N ALA A 19 4.024 1.737 1.286 1.00 0.00 N ATOM 320 CA ALA A 19 4.724 1.141 2.466 1.00 0.00 C ATOM 321 C ALA A 19 5.817 0.177 1.985 1.00 0.00 C ATOM 322 O ALA A 19 6.902 0.134 2.533 1.00 0.00 O ATOM 323 CB ALA A 19 3.640 0.387 3.239 1.00 0.00 C ATOM 0 H ALA A 19 3.033 1.507 1.213 1.00 0.00 H new ATOM 0 HA ALA A 19 5.208 1.894 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.079 -0.078 4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.861 1.084 3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.207 -0.383 2.601 1.00 0.00 H new ATOM 329 N ALA A 20 5.537 -0.583 0.952 1.00 0.00 N ATOM 330 CA ALA A 20 6.558 -1.535 0.415 1.00 0.00 C ATOM 331 C ALA A 20 7.739 -0.751 -0.172 1.00 0.00 C ATOM 332 O ALA A 20 8.886 -1.123 -0.003 1.00 0.00 O ATOM 333 CB ALA A 20 5.835 -2.322 -0.681 1.00 0.00 C ATOM 0 H ALA A 20 4.644 -0.584 0.458 1.00 0.00 H new ATOM 0 HA ALA A 20 6.959 -2.194 1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.522 -3.043 -1.124 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.984 -2.849 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.484 -1.635 -1.451 1.00 0.00 H new ATOM 339 N GLY A 21 7.462 0.340 -0.851 1.00 0.00 N ATOM 340 CA GLY A 21 8.559 1.164 -1.442 1.00 0.00 C ATOM 341 C GLY A 21 9.437 1.727 -0.320 1.00 0.00 C ATOM 342 O GLY A 21 10.648 1.764 -0.432 1.00 0.00 O ATOM 0 H GLY A 21 6.520 0.693 -1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.160 0.557 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.139 1.978 -2.033 1.00 0.00 H new ATOM 346 N VAL A 22 8.835 2.154 0.767 1.00 0.00 N ATOM 347 CA VAL A 22 9.635 2.703 1.909 1.00 0.00 C ATOM 348 C VAL A 22 10.543 1.604 2.480 1.00 0.00 C ATOM 349 O VAL A 22 11.671 1.860 2.862 1.00 0.00 O ATOM 350 CB VAL A 22 8.603 3.156 2.953 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.324 3.655 4.209 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.752 4.293 2.377 1.00 0.00 C ATOM 0 H VAL A 22 7.825 2.146 0.912 1.00 0.00 H new ATOM 0 HA VAL A 22 10.279 3.528 1.606 1.00 0.00 H new ATOM 0 HB VAL A 22 7.962 2.313 3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.589 3.976 4.947 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.929 2.850 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.968 4.495 3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.021 4.612 3.120 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.396 5.133 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.233 3.943 1.484 1.00 0.00 H new ATOM 362 N GLY A 23 10.061 0.382 2.529 1.00 0.00 N ATOM 363 CA GLY A 23 10.892 -0.741 3.059 1.00 0.00 C ATOM 364 C GLY A 23 12.175 -0.857 2.229 1.00 0.00 C ATOM 365 O GLY A 23 13.263 -0.952 2.764 1.00 0.00 O ATOM 0 H GLY A 23 9.125 0.117 2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.137 -0.564 4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.332 -1.675 3.016 1.00 0.00 H new ATOM 369 N ILE A 24 12.056 -0.830 0.922 1.00 0.00 N ATOM 370 CA ILE A 24 13.273 -0.921 0.053 1.00 0.00 C ATOM 371 C ILE A 24 14.005 0.428 0.040 1.00 0.00 C ATOM 372 O ILE A 24 15.206 0.478 -0.135 1.00 0.00 O ATOM 373 CB ILE A 24 12.755 -1.279 -1.347 1.00 0.00 C ATOM 374 CG1 ILE A 24 12.106 -2.667 -1.315 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.920 -1.293 -2.342 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.790 -2.636 -2.094 1.00 0.00 C ATOM 0 H ILE A 24 11.171 -0.749 0.421 1.00 0.00 H new ATOM 0 HA ILE A 24 13.983 -1.666 0.412 1.00 0.00 H new ATOM 0 HB ILE A 24 12.020 -0.536 -1.656 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.780 -3.405 -1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.923 -2.970 -0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.548 -1.548 -3.334 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.386 -0.308 -2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.656 -2.034 -2.030 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.330 -3.624 -2.070 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.115 -1.910 -1.640 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.986 -2.352 -3.128 1.00 0.00 H new ATOM 388 N TYR A 25 13.302 1.523 0.239 1.00 0.00 N ATOM 389 CA TYR A 25 13.987 2.854 0.256 1.00 0.00 C ATOM 390 C TYR A 25 15.022 2.889 1.390 1.00 0.00 C ATOM 391 O TYR A 25 15.982 3.633 1.342 1.00 0.00 O ATOM 392 CB TYR A 25 12.891 3.892 0.498 1.00 0.00 C ATOM 393 CG TYR A 25 13.489 5.274 0.378 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.665 5.855 -0.884 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.873 5.971 1.529 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.224 7.133 -0.993 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.431 7.249 1.420 1.00 0.00 C ATOM 398 CZ TYR A 25 14.607 7.830 0.159 1.00 0.00 C ATOM 399 OH TYR A 25 15.158 9.089 0.052 1.00 0.00 O ATOM 0 H TYR A 25 12.293 1.550 0.389 1.00 0.00 H new ATOM 0 HA TYR A 25 14.515 3.051 -0.677 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.086 3.766 -0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.454 3.755 1.487 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.369 5.317 -1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.738 5.522 2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.360 7.582 -1.966 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.726 7.787 2.309 1.00 0.00 H new ATOM 0 HH TYR A 25 15.366 9.432 0.946 1.00 0.00 H new ATOM 409 N LEU A 26 14.846 2.069 2.399 1.00 0.00 N ATOM 410 CA LEU A 26 15.832 2.027 3.518 1.00 0.00 C ATOM 411 C LEU A 26 17.050 1.193 3.087 1.00 0.00 C ATOM 412 O LEU A 26 18.141 1.364 3.596 1.00 0.00 O ATOM 413 CB LEU A 26 15.099 1.349 4.682 1.00 0.00 C ATOM 414 CG LEU A 26 14.647 2.397 5.709 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.859 3.178 6.225 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.654 3.366 5.060 1.00 0.00 C ATOM 0 H LEU A 26 14.059 1.427 2.493 1.00 0.00 H new ATOM 0 HA LEU A 26 16.191 3.017 3.799 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.235 0.801 4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.755 0.621 5.159 1.00 0.00 H new ATOM 0 HG LEU A 26 14.164 1.889 6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.531 3.920 6.953 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.560 2.491 6.698 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.350 3.680 5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.337 4.107 5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.133 3.869 4.220 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.785 2.812 4.704 1.00 0.00 H new ATOM 428 N LEU A 27 16.866 0.297 2.139 1.00 0.00 N ATOM 429 CA LEU A 27 18.001 -0.551 1.658 1.00 0.00 C ATOM 430 C LEU A 27 18.062 -0.569 0.113 1.00 0.00 C ATOM 431 O LEU A 27 18.071 -1.630 -0.487 1.00 0.00 O ATOM 432 CB LEU A 27 17.679 -1.949 2.192 1.00 0.00 C ATOM 433 CG LEU A 27 18.946 -2.812 2.176 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.622 -2.757 3.547 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.576 -4.261 1.851 1.00 0.00 C ATOM 0 H LEU A 27 15.973 0.119 1.679 1.00 0.00 H new ATOM 0 HA LEU A 27 18.967 -0.179 2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.287 -1.880 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.904 -2.412 1.582 1.00 0.00 H new ATOM 0 HG LEU A 27 19.630 -2.432 1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.522 -3.371 3.534 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.889 -1.726 3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.937 -3.134 4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.478 -4.873 1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.890 -4.640 2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.097 -4.304 0.873 1.00 0.00 H new ATOM 447 N PRO A 28 18.102 0.601 -0.492 1.00 0.00 N ATOM 448 CA PRO A 28 18.159 0.693 -1.968 1.00 0.00 C ATOM 449 C PRO A 28 19.614 0.698 -2.464 1.00 0.00 C ATOM 450 O PRO A 28 19.884 0.381 -3.608 1.00 0.00 O ATOM 451 CB PRO A 28 17.467 2.022 -2.254 1.00 0.00 C ATOM 452 CG PRO A 28 17.609 2.843 -1.001 1.00 0.00 C ATOM 453 CD PRO A 28 18.100 1.937 0.109 1.00 0.00 C ATOM 0 HA PRO A 28 17.688 -0.150 -2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.926 2.526 -3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.417 1.869 -2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.311 3.662 -1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.653 3.291 -0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.096 2.224 0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.444 1.981 0.979 1.00 0.00 H new