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 2.845 1.876 -1.340 1.00 0.00 N ATOM 301 CA LEU A 18 3.796 2.930 -0.877 1.00 0.00 C ATOM 302 C LEU A 18 4.603 2.405 0.315 1.00 0.00 C ATOM 303 O LEU A 18 5.776 2.696 0.461 1.00 0.00 O ATOM 304 CB LEU A 18 2.914 4.116 -0.460 1.00 0.00 C ATOM 305 CG LEU A 18 3.552 5.441 -0.907 1.00 0.00 C ATOM 306 CD1 LEU A 18 4.927 5.603 -0.253 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.706 5.454 -2.432 1.00 0.00 C ATOM 0 HA LEU A 18 4.510 3.218 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.923 4.014 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.781 4.116 0.622 1.00 0.00 H new ATOM 0 HG LEU A 18 2.908 6.266 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.374 6.544 -0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.816 5.605 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.571 4.775 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.159 6.395 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.343 4.625 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.726 5.351 -2.898 1.00 0.00 H new ATOM 319 N ALA A 19 3.981 1.617 1.154 1.00 0.00 N ATOM 320 CA ALA A 19 4.699 1.044 2.336 1.00 0.00 C ATOM 321 C ALA A 19 5.822 0.114 1.859 1.00 0.00 C ATOM 322 O ALA A 19 6.910 0.107 2.407 1.00 0.00 O ATOM 323 CB ALA A 19 3.639 0.257 3.111 1.00 0.00 C ATOM 0 H ALA A 19 3.002 1.344 1.072 1.00 0.00 H new ATOM 0 HA ALA A 19 5.158 1.814 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.093 -0.193 3.994 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.838 0.930 3.418 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.230 -0.527 2.474 1.00 0.00 H new ATOM 329 N ALA A 20 5.567 -0.660 0.829 1.00 0.00 N ATOM 330 CA ALA A 20 6.619 -1.579 0.296 1.00 0.00 C ATOM 331 C ALA A 20 7.800 -0.759 -0.238 1.00 0.00 C ATOM 332 O ALA A 20 8.948 -1.123 -0.065 1.00 0.00 O ATOM 333 CB ALA A 20 5.942 -2.354 -0.838 1.00 0.00 C ATOM 0 H ALA A 20 4.675 -0.693 0.336 1.00 0.00 H new ATOM 0 HA ALA A 20 7.011 -2.250 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.655 -3.051 -1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.091 -2.908 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.598 -1.656 -1.601 1.00 0.00 H new ATOM 339 N GLY A 21 7.521 0.357 -0.875 1.00 0.00 N ATOM 340 CA GLY A 21 8.617 1.219 -1.411 1.00 0.00 C ATOM 341 C GLY A 21 9.407 1.823 -0.246 1.00 0.00 C ATOM 342 O GLY A 21 10.614 1.948 -0.309 1.00 0.00 O ATOM 0 H GLY A 21 6.578 0.705 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.279 0.631 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.200 2.012 -2.032 1.00 0.00 H new ATOM 346 N VAL A 22 8.738 2.186 0.825 1.00 0.00 N ATOM 347 CA VAL A 22 9.457 2.767 2.003 1.00 0.00 C ATOM 348 C VAL A 22 10.458 1.739 2.552 1.00 0.00 C ATOM 349 O VAL A 22 11.562 2.079 2.936 1.00 0.00 O ATOM 350 CB VAL A 22 8.365 3.077 3.039 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.006 3.535 4.352 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.455 4.190 2.509 1.00 0.00 C ATOM 0 H VAL A 22 7.727 2.105 0.933 1.00 0.00 H new ATOM 0 HA VAL A 22 10.022 3.663 1.747 1.00 0.00 H new ATOM 0 HB VAL A 22 7.779 2.175 3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.226 3.753 5.081 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.652 2.746 4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.597 4.433 4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.681 4.409 3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.046 5.087 2.327 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.989 3.867 1.578 1.00 0.00 H new ATOM 362 N GLY A 23 10.079 0.481 2.577 1.00 0.00 N ATOM 363 CA GLY A 23 11.001 -0.579 3.084 1.00 0.00 C ATOM 364 C GLY A 23 12.204 -0.703 2.144 1.00 0.00 C ATOM 365 O GLY A 23 13.338 -0.730 2.580 1.00 0.00 O ATOM 0 H GLY A 23 9.167 0.146 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.337 -0.332 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.476 -1.532 3.148 1.00 0.00 H new ATOM 369 N ILE A 24 11.965 -0.766 0.854 1.00 0.00 N ATOM 370 CA ILE A 24 13.101 -0.877 -0.117 1.00 0.00 C ATOM 371 C ILE A 24 13.916 0.426 -0.124 1.00 0.00 C ATOM 372 O ILE A 24 15.108 0.410 -0.365 1.00 0.00 O ATOM 373 CB ILE A 24 12.446 -1.162 -1.486 1.00 0.00 C ATOM 374 CG1 ILE A 24 13.277 -2.209 -2.235 1.00 0.00 C ATOM 375 CG2 ILE A 24 12.365 0.114 -2.333 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.950 -3.604 -1.698 1.00 0.00 C ATOM 0 H ILE A 24 11.036 -0.745 0.433 1.00 0.00 H new ATOM 0 HA ILE A 24 13.802 -1.670 0.144 1.00 0.00 H new ATOM 0 HB ILE A 24 11.435 -1.531 -1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.065 -2.160 -3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 24 14.340 -2.001 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.900 -0.115 -3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.769 0.861 -1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.369 0.504 -2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.542 -4.347 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.185 -3.649 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.890 -3.811 -1.844 1.00 0.00 H new ATOM 388 N TYR A 25 13.292 1.548 0.163 1.00 0.00 N ATOM 389 CA TYR A 25 14.048 2.841 0.198 1.00 0.00 C ATOM 390 C TYR A 25 15.092 2.803 1.323 1.00 0.00 C ATOM 391 O TYR A 25 16.067 3.531 1.300 1.00 0.00 O ATOM 392 CB TYR A 25 13.002 3.924 0.468 1.00 0.00 C ATOM 393 CG TYR A 25 13.638 5.283 0.302 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.701 5.877 -0.965 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.168 5.948 1.413 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.294 7.136 -1.119 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.761 7.206 1.260 1.00 0.00 C ATOM 398 CZ TYR A 25 14.823 7.800 -0.006 1.00 0.00 C ATOM 399 OH TYR A 25 15.408 9.040 -0.158 1.00 0.00 O ATOM 0 H TYR A 25 12.297 1.622 0.373 1.00 0.00 H new ATOM 0 HA TYR A 25 14.582 3.030 -0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.163 3.816 -0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.603 3.817 1.477 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.292 5.364 -1.823 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.119 5.490 2.390 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.343 7.594 -2.096 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.171 7.718 2.118 1.00 0.00 H new ATOM 0 HH TYR A 25 15.723 9.362 0.712 1.00 0.00 H new ATOM 409 N LEU A 26 14.902 1.948 2.300 1.00 0.00 N ATOM 410 CA LEU A 26 15.890 1.840 3.414 1.00 0.00 C ATOM 411 C LEU A 26 17.040 0.907 2.998 1.00 0.00 C ATOM 412 O LEU A 26 18.124 0.964 3.548 1.00 0.00 O ATOM 413 CB LEU A 26 15.112 1.240 4.589 1.00 0.00 C ATOM 414 CG LEU A 26 14.106 2.267 5.120 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.913 1.540 5.742 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.779 3.142 6.180 1.00 0.00 C ATOM 0 H LEU A 26 14.102 1.320 2.372 1.00 0.00 H new ATOM 0 HA LEU A 26 16.329 2.803 3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.591 0.337 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.800 0.947 5.382 1.00 0.00 H new ATOM 0 HG LEU A 26 13.761 2.894 4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.198 2.271 6.119 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.432 0.918 4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.258 0.912 6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.063 3.872 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.126 2.516 7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.628 3.662 5.737 1.00 0.00 H new ATOM 428 N LEU A 27 16.811 0.051 2.021 1.00 0.00 N ATOM 429 CA LEU A 27 17.887 -0.881 1.564 1.00 0.00 C ATOM 430 C LEU A 27 18.052 -0.853 0.023 1.00 0.00 C ATOM 431 O LEU A 27 18.160 -1.898 -0.594 1.00 0.00 O ATOM 432 CB LEU A 27 17.400 -2.260 2.023 1.00 0.00 C ATOM 433 CG LEU A 27 18.576 -3.241 2.055 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.288 -3.146 3.406 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.056 -4.667 1.852 1.00 0.00 C ATOM 0 H LEU A 27 15.924 -0.038 1.525 1.00 0.00 H new ATOM 0 HA LEU A 27 18.861 -0.611 1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.949 -2.186 3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.627 -2.626 1.347 1.00 0.00 H new ATOM 0 HG LEU A 27 19.277 -2.991 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.124 -3.845 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.659 -2.131 3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.588 -3.394 4.204 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.892 -5.366 1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.354 -4.915 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.551 -4.736 0.889 1.00 0.00 H new ATOM 447 N PRO A 28 18.079 0.333 -0.561 1.00 0.00 N ATOM 448 CA PRO A 28 18.246 0.447 -2.027 1.00 0.00 C ATOM 449 C PRO A 28 19.739 0.524 -2.388 1.00 0.00 C ATOM 450 O PRO A 28 20.202 -0.147 -3.289 1.00 0.00 O ATOM 451 CB PRO A 28 17.531 1.755 -2.355 1.00 0.00 C ATOM 452 CG PRO A 28 17.560 2.569 -1.092 1.00 0.00 C ATOM 453 CD PRO A 28 17.956 1.659 0.053 1.00 0.00 C ATOM 0 HA PRO A 28 17.847 -0.403 -2.581 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.031 2.280 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.506 1.570 -2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.270 3.391 -1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.582 3.012 -0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 28 18.895 1.976 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.204 1.663 0.842 1.00 0.00 H new