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 3.049 1.964 -1.124 1.00 0.00 N ATOM 301 CA LEU A 18 4.008 2.953 -0.546 1.00 0.00 C ATOM 302 C LEU A 18 4.723 2.340 0.658 1.00 0.00 C ATOM 303 O LEU A 18 5.884 2.607 0.901 1.00 0.00 O ATOM 304 CB LEU A 18 3.156 4.151 -0.118 1.00 0.00 C ATOM 305 CG LEU A 18 4.049 5.387 0.035 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.715 6.402 -1.059 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.812 6.023 1.408 1.00 0.00 C ATOM 0 HA LEU A 18 4.776 3.248 -1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.379 4.341 -0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.653 3.934 0.824 1.00 0.00 H new ATOM 0 HG LEU A 18 5.094 5.089 -0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.352 7.280 -0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.885 5.952 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.670 6.699 -0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.447 6.902 1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.766 6.318 1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.053 5.302 2.189 1.00 0.00 H new ATOM 319 N ALA A 19 4.040 1.507 1.401 1.00 0.00 N ATOM 320 CA ALA A 19 4.678 0.853 2.586 1.00 0.00 C ATOM 321 C ALA A 19 5.879 0.018 2.125 1.00 0.00 C ATOM 322 O ALA A 19 6.948 0.082 2.702 1.00 0.00 O ATOM 323 CB ALA A 19 3.593 -0.045 3.188 1.00 0.00 C ATOM 0 H ALA A 19 3.066 1.250 1.239 1.00 0.00 H new ATOM 0 HA ALA A 19 5.044 1.576 3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.990 -0.558 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.738 0.564 3.481 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.278 -0.781 2.448 1.00 0.00 H new ATOM 329 N ALA A 20 5.709 -0.750 1.074 1.00 0.00 N ATOM 330 CA ALA A 20 6.840 -1.577 0.553 1.00 0.00 C ATOM 331 C ALA A 20 7.939 -0.662 -0.006 1.00 0.00 C ATOM 332 O ALA A 20 9.114 -0.955 0.105 1.00 0.00 O ATOM 333 CB ALA A 20 6.232 -2.433 -0.562 1.00 0.00 C ATOM 0 H ALA A 20 4.835 -0.838 0.556 1.00 0.00 H new ATOM 0 HA ALA A 20 7.296 -2.192 1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.004 -3.069 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.437 -3.055 -0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.821 -1.784 -1.336 1.00 0.00 H new ATOM 339 N GLY A 21 7.560 0.449 -0.597 1.00 0.00 N ATOM 340 CA GLY A 21 8.571 1.396 -1.157 1.00 0.00 C ATOM 341 C GLY A 21 9.399 1.998 -0.016 1.00 0.00 C ATOM 342 O GLY A 21 10.599 2.156 -0.131 1.00 0.00 O ATOM 0 H GLY A 21 6.589 0.739 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.223 0.875 -1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.072 2.188 -1.715 1.00 0.00 H new ATOM 346 N VAL A 22 8.766 2.325 1.089 1.00 0.00 N ATOM 347 CA VAL A 22 9.518 2.908 2.248 1.00 0.00 C ATOM 348 C VAL A 22 10.588 1.914 2.725 1.00 0.00 C ATOM 349 O VAL A 22 11.711 2.289 3.006 1.00 0.00 O ATOM 350 CB VAL A 22 8.463 3.143 3.341 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.146 3.608 4.632 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.475 4.220 2.879 1.00 0.00 C ATOM 0 H VAL A 22 7.763 2.213 1.237 1.00 0.00 H new ATOM 0 HA VAL A 22 10.033 3.833 1.988 1.00 0.00 H new ATOM 0 HB VAL A 22 7.930 2.210 3.527 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.393 3.773 5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.848 2.845 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.683 4.538 4.445 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.728 4.385 3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.012 5.149 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.981 3.893 1.964 1.00 0.00 H new ATOM 362 N GLY A 23 10.248 0.648 2.802 1.00 0.00 N ATOM 363 CA GLY A 23 11.242 -0.378 3.242 1.00 0.00 C ATOM 364 C GLY A 23 12.377 -0.458 2.216 1.00 0.00 C ATOM 365 O GLY A 23 13.540 -0.479 2.569 1.00 0.00 O ATOM 0 H GLY A 23 9.322 0.283 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.641 -0.117 4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.758 -1.350 3.343 1.00 0.00 H new ATOM 369 N ILE A 24 12.045 -0.490 0.946 1.00 0.00 N ATOM 370 CA ILE A 24 13.106 -0.554 -0.108 1.00 0.00 C ATOM 371 C ILE A 24 13.916 0.750 -0.108 1.00 0.00 C ATOM 372 O ILE A 24 15.109 0.737 -0.330 1.00 0.00 O ATOM 373 CB ILE A 24 12.353 -0.740 -1.435 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.830 -2.179 -1.527 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.294 -0.468 -2.614 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.842 -2.296 -2.691 1.00 0.00 C ATOM 0 H ILE A 24 11.087 -0.475 0.596 1.00 0.00 H new ATOM 0 HA ILE A 24 13.813 -1.366 0.060 1.00 0.00 H new ATOM 0 HB ILE A 24 11.518 -0.040 -1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.661 -2.869 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.342 -2.459 -0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.752 -0.602 -3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.667 0.555 -2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.133 -1.163 -2.578 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.473 -3.320 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.005 -1.617 -2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.344 -2.034 -3.622 1.00 0.00 H new ATOM 388 N TYR A 25 13.285 1.874 0.156 1.00 0.00 N ATOM 389 CA TYR A 25 14.046 3.164 0.190 1.00 0.00 C ATOM 390 C TYR A 25 15.080 3.121 1.321 1.00 0.00 C ATOM 391 O TYR A 25 16.109 3.765 1.256 1.00 0.00 O ATOM 392 CB TYR A 25 13.013 4.260 0.444 1.00 0.00 C ATOM 393 CG TYR A 25 13.608 5.593 0.053 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.493 6.052 -1.265 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.275 6.369 1.009 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.043 7.287 -1.626 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.826 7.603 0.647 1.00 0.00 C ATOM 398 CZ TYR A 25 14.710 8.063 -0.669 1.00 0.00 C ATOM 399 OH TYR A 25 15.252 9.281 -1.026 1.00 0.00 O ATOM 0 H TYR A 25 12.286 1.952 0.347 1.00 0.00 H new ATOM 0 HA TYR A 25 14.584 3.345 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.109 4.067 -0.133 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.724 4.270 1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 25 12.980 5.453 -2.003 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.364 6.015 2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 25 13.953 7.642 -2.642 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.341 8.201 1.384 1.00 0.00 H new ATOM 0 HH TYR A 25 15.678 9.691 -0.245 1.00 0.00 H new ATOM 409 N LEU A 26 14.825 2.342 2.344 1.00 0.00 N ATOM 410 CA LEU A 26 15.810 2.219 3.460 1.00 0.00 C ATOM 411 C LEU A 26 16.933 1.269 3.024 1.00 0.00 C ATOM 412 O LEU A 26 18.052 1.359 3.491 1.00 0.00 O ATOM 413 CB LEU A 26 15.023 1.623 4.635 1.00 0.00 C ATOM 414 CG LEU A 26 14.740 2.703 5.689 1.00 0.00 C ATOM 415 CD1 LEU A 26 16.058 3.303 6.186 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.875 3.810 5.076 1.00 0.00 C ATOM 0 H LEU A 26 13.977 1.786 2.453 1.00 0.00 H new ATOM 0 HA LEU A 26 16.263 3.172 3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.084 1.201 4.276 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.589 0.807 5.084 1.00 0.00 H new ATOM 0 HG LEU A 26 14.211 2.251 6.528 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.850 4.069 6.934 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.670 2.518 6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.593 3.750 5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.676 4.574 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.401 4.258 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.932 3.386 4.732 1.00 0.00 H new ATOM 428 N LEU A 27 16.635 0.362 2.117 1.00 0.00 N ATOM 429 CA LEU A 27 17.667 -0.598 1.624 1.00 0.00 C ATOM 430 C LEU A 27 17.655 -0.668 0.082 1.00 0.00 C ATOM 431 O LEU A 27 17.493 -1.735 -0.480 1.00 0.00 O ATOM 432 CB LEU A 27 17.249 -1.945 2.222 1.00 0.00 C ATOM 433 CG LEU A 27 18.478 -2.846 2.364 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.105 -2.640 3.745 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.061 -4.312 2.208 1.00 0.00 C ATOM 0 H LEU A 27 15.712 0.250 1.698 1.00 0.00 H new ATOM 0 HA LEU A 27 18.676 -0.305 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.782 -1.793 3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.506 -2.423 1.583 1.00 0.00 H new ATOM 0 HG LEU A 27 19.204 -2.591 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.980 -3.282 3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.404 -1.598 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.378 -2.894 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.937 -4.952 2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.334 -4.567 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.615 -4.461 1.225 1.00 0.00 H new ATOM 447 N PRO A 28 17.822 0.470 -0.560 1.00 0.00 N ATOM 448 CA PRO A 28 17.825 0.516 -2.037 1.00 0.00 C ATOM 449 C PRO A 28 19.247 0.325 -2.592 1.00 0.00 C ATOM 450 O PRO A 28 19.424 -0.036 -3.739 1.00 0.00 O ATOM 451 CB PRO A 28 17.290 1.915 -2.335 1.00 0.00 C ATOM 452 CG PRO A 28 17.583 2.742 -1.112 1.00 0.00 C ATOM 453 CD PRO A 28 18.022 1.810 -0.001 1.00 0.00 C ATOM 0 HA PRO A 28 17.231 -0.274 -2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.773 2.338 -3.216 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.220 1.888 -2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.364 3.472 -1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.697 3.301 -0.811 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.064 1.977 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.429 1.958 0.902 1.00 0.00 H new