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 2.914 2.223 -1.034 1.00 0.00 N ATOM 301 CA LEU A 18 3.784 3.309 -0.493 1.00 0.00 C ATOM 302 C LEU A 18 4.616 2.766 0.670 1.00 0.00 C ATOM 303 O LEU A 18 5.780 3.087 0.820 1.00 0.00 O ATOM 304 CB LEU A 18 2.820 4.400 -0.014 1.00 0.00 C ATOM 305 CG LEU A 18 3.580 5.716 0.180 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.741 6.878 -0.358 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.853 5.934 1.670 1.00 0.00 C ATOM 0 HA LEU A 18 4.482 3.696 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.020 4.536 -0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.352 4.098 0.923 1.00 0.00 H new ATOM 0 HG LEU A 18 4.525 5.670 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.283 7.813 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.547 6.725 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.795 6.924 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.394 6.870 1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.907 5.978 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.453 5.109 2.055 1.00 0.00 H new ATOM 319 N ALA A 19 4.025 1.929 1.482 1.00 0.00 N ATOM 320 CA ALA A 19 4.769 1.333 2.633 1.00 0.00 C ATOM 321 C ALA A 19 5.890 0.426 2.110 1.00 0.00 C ATOM 322 O ALA A 19 6.985 0.408 2.641 1.00 0.00 O ATOM 323 CB ALA A 19 3.731 0.516 3.408 1.00 0.00 C ATOM 0 H ALA A 19 3.053 1.631 1.397 1.00 0.00 H new ATOM 0 HA ALA A 19 5.233 2.091 3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.206 0.048 4.270 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.931 1.173 3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.316 -0.255 2.759 1.00 0.00 H new ATOM 329 N ALA A 20 5.621 -0.317 1.061 1.00 0.00 N ATOM 330 CA ALA A 20 6.668 -1.216 0.483 1.00 0.00 C ATOM 331 C ALA A 20 7.836 -0.380 -0.059 1.00 0.00 C ATOM 332 O ALA A 20 8.988 -0.739 0.094 1.00 0.00 O ATOM 333 CB ALA A 20 5.969 -1.967 -0.655 1.00 0.00 C ATOM 0 H ALA A 20 4.721 -0.338 0.581 1.00 0.00 H new ATOM 0 HA ALA A 20 7.081 -1.900 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.675 -2.648 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.130 -2.536 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.604 -1.252 -1.392 1.00 0.00 H new ATOM 339 N GLY A 21 7.542 0.740 -0.681 1.00 0.00 N ATOM 340 CA GLY A 21 8.628 1.613 -1.225 1.00 0.00 C ATOM 341 C GLY A 21 9.472 2.164 -0.069 1.00 0.00 C ATOM 342 O GLY A 21 10.678 2.278 -0.178 1.00 0.00 O ATOM 0 H GLY A 21 6.595 1.085 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.257 1.044 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.196 2.434 -1.797 1.00 0.00 H new ATOM 346 N VAL A 22 8.848 2.499 1.037 1.00 0.00 N ATOM 347 CA VAL A 22 9.614 3.036 2.208 1.00 0.00 C ATOM 348 C VAL A 22 10.633 1.990 2.686 1.00 0.00 C ATOM 349 O VAL A 22 11.772 2.309 2.969 1.00 0.00 O ATOM 350 CB VAL A 22 8.560 3.311 3.293 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.247 3.747 4.590 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.620 4.426 2.824 1.00 0.00 C ATOM 0 H VAL A 22 7.841 2.424 1.179 1.00 0.00 H new ATOM 0 HA VAL A 22 10.174 3.938 1.961 1.00 0.00 H new ATOM 0 HB VAL A 22 7.991 2.399 3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.494 3.940 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.915 2.956 4.931 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.822 4.655 4.410 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.873 4.620 3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.195 5.333 2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.122 4.119 1.904 1.00 0.00 H new ATOM 362 N GLY A 23 10.229 0.742 2.762 1.00 0.00 N ATOM 363 CA GLY A 23 11.170 -0.332 3.202 1.00 0.00 C ATOM 364 C GLY A 23 12.307 -0.460 2.184 1.00 0.00 C ATOM 365 O GLY A 23 13.462 -0.584 2.544 1.00 0.00 O ATOM 0 H GLY A 23 9.286 0.424 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.574 -0.096 4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.640 -1.280 3.293 1.00 0.00 H new ATOM 369 N ILE A 24 11.988 -0.418 0.911 1.00 0.00 N ATOM 370 CA ILE A 24 13.050 -0.523 -0.136 1.00 0.00 C ATOM 371 C ILE A 24 13.935 0.730 -0.105 1.00 0.00 C ATOM 372 O ILE A 24 15.128 0.651 -0.311 1.00 0.00 O ATOM 373 CB ILE A 24 12.299 -0.630 -1.472 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.559 -1.976 -1.545 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.288 -0.529 -2.639 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.560 -3.133 -1.445 1.00 0.00 C ATOM 0 H ILE A 24 11.038 -0.316 0.554 1.00 0.00 H new ATOM 0 HA ILE A 24 13.704 -1.381 0.021 1.00 0.00 H new ATOM 0 HB ILE A 24 11.579 0.186 -1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.831 -2.044 -0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.004 -2.045 -2.481 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.747 -0.606 -3.582 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.806 0.429 -2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.015 -1.338 -2.571 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.026 -4.082 -1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.271 -3.071 -2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.095 -3.070 -0.498 1.00 0.00 H new ATOM 388 N TYR A 25 13.365 1.883 0.174 1.00 0.00 N ATOM 389 CA TYR A 25 14.197 3.126 0.240 1.00 0.00 C ATOM 390 C TYR A 25 15.231 2.993 1.365 1.00 0.00 C ATOM 391 O TYR A 25 16.289 3.590 1.320 1.00 0.00 O ATOM 392 CB TYR A 25 13.226 4.270 0.531 1.00 0.00 C ATOM 393 CG TYR A 25 13.888 5.579 0.172 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.775 6.088 -1.128 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.616 6.283 1.138 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.389 7.302 -1.460 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.229 7.496 0.806 1.00 0.00 C ATOM 398 CZ TYR A 25 15.115 8.005 -0.493 1.00 0.00 C ATOM 399 OH TYR A 25 15.720 9.201 -0.820 1.00 0.00 O ATOM 0 H TYR A 25 12.370 2.014 0.357 1.00 0.00 H new ATOM 0 HA TYR A 25 14.742 3.304 -0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.309 4.141 -0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.945 4.267 1.584 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.214 5.544 -1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.705 5.890 2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.302 7.695 -2.462 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.790 8.040 1.552 1.00 0.00 H new ATOM 0 HH TYR A 25 16.182 9.559 -0.034 1.00 0.00 H new ATOM 409 N LEU A 26 14.943 2.190 2.362 1.00 0.00 N ATOM 410 CA LEU A 26 15.922 1.986 3.469 1.00 0.00 C ATOM 411 C LEU A 26 16.998 0.992 3.005 1.00 0.00 C ATOM 412 O LEU A 26 18.108 0.992 3.499 1.00 0.00 O ATOM 413 CB LEU A 26 15.110 1.401 4.629 1.00 0.00 C ATOM 414 CG LEU A 26 14.295 2.512 5.297 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.997 1.927 5.859 1.00 0.00 C ATOM 416 CD2 LEU A 26 15.110 3.129 6.434 1.00 0.00 C ATOM 0 H LEU A 26 14.071 1.668 2.454 1.00 0.00 H new ATOM 0 HA LEU A 26 16.424 2.907 3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.445 0.619 4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.777 0.938 5.356 1.00 0.00 H new ATOM 0 HG LEU A 26 14.058 3.280 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.417 2.718 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.415 1.488 5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.233 1.158 6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.530 3.920 6.910 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.348 2.361 7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.034 3.547 6.034 1.00 0.00 H new ATOM 428 N LEU A 27 16.670 0.153 2.045 1.00 0.00 N ATOM 429 CA LEU A 27 17.660 -0.837 1.525 1.00 0.00 C ATOM 430 C LEU A 27 17.658 -0.852 -0.018 1.00 0.00 C ATOM 431 O LEU A 27 17.470 -1.894 -0.619 1.00 0.00 O ATOM 432 CB LEU A 27 17.175 -2.182 2.073 1.00 0.00 C ATOM 433 CG LEU A 27 18.356 -3.153 2.170 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.028 -3.005 3.537 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.855 -4.588 2.001 1.00 0.00 C ATOM 0 H LEU A 27 15.753 0.116 1.601 1.00 0.00 H new ATOM 0 HA LEU A 27 18.680 -0.603 1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.723 -2.044 3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.404 -2.595 1.422 1.00 0.00 H new ATOM 0 HG LEU A 27 19.076 -2.926 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.868 -3.696 3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.388 -1.983 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.307 -3.231 4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.696 -5.278 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.133 -4.816 2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.378 -4.694 1.027 1.00 0.00 H new ATOM 447 N PRO A 28 17.865 0.302 -0.621 1.00 0.00 N ATOM 448 CA PRO A 28 17.885 0.398 -2.095 1.00 0.00 C ATOM 449 C PRO A 28 19.308 0.195 -2.641 1.00 0.00 C ATOM 450 O PRO A 28 19.494 -0.145 -3.793 1.00 0.00 O ATOM 451 CB PRO A 28 17.385 1.817 -2.349 1.00 0.00 C ATOM 452 CG PRO A 28 17.690 2.595 -1.097 1.00 0.00 C ATOM 453 CD PRO A 28 18.095 1.616 -0.014 1.00 0.00 C ATOM 0 HA PRO A 28 17.279 -0.362 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.883 2.257 -3.213 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.316 1.822 -2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.491 3.311 -1.281 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.817 3.168 -0.784 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.139 1.746 0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.498 1.749 0.888 1.00 0.00 H new