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 2.675 2.714 -1.585 1.00 0.00 N ATOM 301 CA LEU A 18 3.551 3.816 -1.089 1.00 0.00 C ATOM 302 C LEU A 18 4.558 3.255 -0.081 1.00 0.00 C ATOM 303 O LEU A 18 5.712 3.641 -0.053 1.00 0.00 O ATOM 304 CB LEU A 18 2.599 4.808 -0.411 1.00 0.00 C ATOM 305 CG LEU A 18 3.197 6.218 -0.467 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.074 7.254 -0.363 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.174 6.408 0.698 1.00 0.00 C ATOM 0 HA LEU A 18 4.122 4.291 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.629 4.794 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.430 4.515 0.625 1.00 0.00 H new ATOM 0 HG LEU A 18 3.727 6.348 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.499 8.257 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.379 7.121 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.543 7.122 0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.599 7.411 0.657 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.645 6.276 1.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.975 5.672 0.625 1.00 0.00 H new ATOM 319 N ALA A 19 4.118 2.337 0.738 1.00 0.00 N ATOM 320 CA ALA A 19 5.023 1.718 1.755 1.00 0.00 C ATOM 321 C ALA A 19 6.103 0.875 1.066 1.00 0.00 C ATOM 322 O ALA A 19 7.229 0.812 1.519 1.00 0.00 O ATOM 323 CB ALA A 19 4.116 0.830 2.610 1.00 0.00 C ATOM 0 H ALA A 19 3.161 1.985 0.747 1.00 0.00 H new ATOM 0 HA ALA A 19 5.540 2.468 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.710 0.340 3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.345 1.442 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.646 0.075 1.979 1.00 0.00 H new ATOM 329 N ALA A 20 5.768 0.230 -0.029 1.00 0.00 N ATOM 330 CA ALA A 20 6.776 -0.606 -0.754 1.00 0.00 C ATOM 331 C ALA A 20 7.943 0.267 -1.233 1.00 0.00 C ATOM 332 O ALA A 20 9.094 -0.117 -1.136 1.00 0.00 O ATOM 333 CB ALA A 20 6.023 -1.198 -1.948 1.00 0.00 C ATOM 0 H ALA A 20 4.839 0.248 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 20 7.200 -1.382 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.699 -1.825 -2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.188 -1.799 -1.589 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.646 -0.391 -2.576 1.00 0.00 H new ATOM 339 N GLY A 21 7.653 1.443 -1.743 1.00 0.00 N ATOM 340 CA GLY A 21 8.740 2.349 -2.222 1.00 0.00 C ATOM 341 C GLY A 21 9.573 2.827 -1.027 1.00 0.00 C ATOM 342 O GLY A 21 10.788 2.796 -1.059 1.00 0.00 O ATOM 0 H GLY A 21 6.708 1.812 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.376 1.825 -2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.311 3.204 -2.745 1.00 0.00 H new ATOM 346 N VAL A 22 8.925 3.261 0.028 1.00 0.00 N ATOM 347 CA VAL A 22 9.677 3.735 1.235 1.00 0.00 C ATOM 348 C VAL A 22 10.458 2.569 1.860 1.00 0.00 C ATOM 349 O VAL A 22 11.570 2.739 2.326 1.00 0.00 O ATOM 350 CB VAL A 22 8.605 4.256 2.205 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.252 4.639 3.540 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.925 5.491 1.606 1.00 0.00 C ATOM 0 H VAL A 22 7.909 3.308 0.106 1.00 0.00 H new ATOM 0 HA VAL A 22 10.404 4.509 0.990 1.00 0.00 H new ATOM 0 HB VAL A 22 7.866 3.472 2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.486 5.008 4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.735 3.764 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.995 5.419 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.165 5.859 2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.669 6.270 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.457 5.225 0.659 1.00 0.00 H new ATOM 362 N GLY A 23 9.885 1.388 1.868 1.00 0.00 N ATOM 363 CA GLY A 23 10.586 0.204 2.453 1.00 0.00 C ATOM 364 C GLY A 23 11.875 -0.072 1.672 1.00 0.00 C ATOM 365 O GLY A 23 12.925 -0.272 2.252 1.00 0.00 O ATOM 0 H GLY A 23 8.957 1.194 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.818 0.388 3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.935 -0.669 2.419 1.00 0.00 H new ATOM 369 N ILE A 24 11.806 -0.079 0.361 1.00 0.00 N ATOM 370 CA ILE A 24 13.034 -0.334 -0.455 1.00 0.00 C ATOM 371 C ILE A 24 14.040 0.808 -0.257 1.00 0.00 C ATOM 372 O ILE A 24 15.231 0.584 -0.231 1.00 0.00 O ATOM 373 CB ILE A 24 12.552 -0.406 -1.912 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.857 -1.751 -2.150 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.748 -0.278 -2.864 1.00 0.00 C ATOM 376 CD1 ILE A 24 11.109 -1.718 -3.485 1.00 0.00 C ATOM 0 H ILE A 24 10.954 0.081 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 24 13.542 -1.254 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 24 11.854 0.410 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.593 -2.555 -2.154 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.161 -1.960 -1.338 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.399 -0.330 -3.895 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.246 0.677 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.450 -1.090 -2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.617 -2.676 -3.650 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.362 -0.925 -3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.815 -1.529 -4.293 1.00 0.00 H new ATOM 388 N TYR A 25 13.575 2.028 -0.095 1.00 0.00 N ATOM 389 CA TYR A 25 14.528 3.161 0.126 1.00 0.00 C ATOM 390 C TYR A 25 15.260 2.965 1.460 1.00 0.00 C ATOM 391 O TYR A 25 16.385 3.394 1.630 1.00 0.00 O ATOM 392 CB TYR A 25 13.679 4.431 0.157 1.00 0.00 C ATOM 393 CG TYR A 25 14.566 5.618 -0.140 1.00 0.00 C ATOM 394 CD1 TYR A 25 15.212 6.288 0.906 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.742 6.047 -1.461 1.00 0.00 C ATOM 396 CE1 TYR A 25 16.033 7.387 0.632 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.563 7.148 -1.735 1.00 0.00 C ATOM 398 CZ TYR A 25 16.208 7.817 -0.689 1.00 0.00 C ATOM 399 OH TYR A 25 17.016 8.903 -0.960 1.00 0.00 O ATOM 0 H TYR A 25 12.588 2.284 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 25 15.283 3.217 -0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.877 4.366 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.208 4.547 1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.076 5.956 1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.245 5.529 -2.268 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.532 7.903 1.439 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.698 7.481 -2.754 1.00 0.00 H new ATOM 0 HH TYR A 25 17.030 9.068 -1.926 1.00 0.00 H new ATOM 409 N LEU A 26 14.639 2.291 2.397 1.00 0.00 N ATOM 410 CA LEU A 26 15.310 2.025 3.703 1.00 0.00 C ATOM 411 C LEU A 26 16.310 0.876 3.517 1.00 0.00 C ATOM 412 O LEU A 26 17.285 0.761 4.235 1.00 0.00 O ATOM 413 CB LEU A 26 14.187 1.616 4.665 1.00 0.00 C ATOM 414 CG LEU A 26 13.859 2.771 5.621 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.107 3.150 6.425 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.377 3.986 4.821 1.00 0.00 C ATOM 0 H LEU A 26 13.695 1.914 2.312 1.00 0.00 H new ATOM 0 HA LEU A 26 15.856 2.888 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.297 1.339 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.489 0.737 5.235 1.00 0.00 H new ATOM 0 HG LEU A 26 13.072 2.454 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.868 3.970 7.102 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.443 2.289 7.003 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.899 3.461 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.145 4.803 5.504 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.160 4.301 4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.483 3.719 4.258 1.00 0.00 H new ATOM 428 N LEU A 27 16.070 0.029 2.538 1.00 0.00 N ATOM 429 CA LEU A 27 16.992 -1.115 2.271 1.00 0.00 C ATOM 430 C LEU A 27 17.300 -1.219 0.763 1.00 0.00 C ATOM 431 O LEU A 27 17.058 -2.248 0.158 1.00 0.00 O ATOM 432 CB LEU A 27 16.208 -2.344 2.743 1.00 0.00 C ATOM 433 CG LEU A 27 17.184 -3.453 3.150 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.702 -3.185 4.566 1.00 0.00 C ATOM 435 CD2 LEU A 27 16.462 -4.802 3.121 1.00 0.00 C ATOM 0 H LEU A 27 15.267 0.087 1.911 1.00 0.00 H new ATOM 0 HA LEU A 27 17.951 -1.008 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.571 -2.079 3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.552 -2.697 1.947 1.00 0.00 H new ATOM 0 HG LEU A 27 18.022 -3.472 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.396 -3.974 4.855 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.215 -2.224 4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.864 -3.166 5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.155 -5.592 3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.624 -4.781 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.092 -4.995 2.114 1.00 0.00 H new ATOM 447 N PRO A 28 17.821 -0.152 0.192 1.00 0.00 N ATOM 448 CA PRO A 28 18.148 -0.140 -1.249 1.00 0.00 C ATOM 449 C PRO A 28 19.586 -0.623 -1.497 1.00 0.00 C ATOM 450 O PRO A 28 19.912 -1.077 -2.578 1.00 0.00 O ATOM 451 CB PRO A 28 17.973 1.329 -1.628 1.00 0.00 C ATOM 452 CG PRO A 28 18.148 2.111 -0.354 1.00 0.00 C ATOM 453 CD PRO A 28 18.156 1.136 0.807 1.00 0.00 C ATOM 0 HA PRO A 28 17.522 -0.808 -1.840 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.709 1.630 -2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.989 1.505 -2.062 1.00 0.00 H new ATOM 0 HG2 PRO A 28 19.079 2.677 -0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.340 2.833 -0.238 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.130 1.104 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.428 1.416 1.568 1.00 0.00 H new