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 2.909 1.956 -1.238 1.00 0.00 N ATOM 301 CA LEU A 18 3.880 3.002 -0.797 1.00 0.00 C ATOM 302 C LEU A 18 4.659 2.503 0.423 1.00 0.00 C ATOM 303 O LEU A 18 5.834 2.779 0.576 1.00 0.00 O ATOM 304 CB LEU A 18 3.024 4.222 -0.436 1.00 0.00 C ATOM 305 CG LEU A 18 3.892 5.484 -0.448 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.117 6.636 -1.093 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.263 5.863 0.989 1.00 0.00 C ATOM 0 HA LEU A 18 4.612 3.243 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.204 4.326 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.577 4.086 0.549 1.00 0.00 H new ATOM 0 HG LEU A 18 4.799 5.292 -1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.737 7.533 -1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.853 6.369 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.208 6.828 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.881 6.761 0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.355 6.053 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.818 5.045 1.449 1.00 0.00 H new ATOM 319 N ALA A 19 4.010 1.756 1.279 1.00 0.00 N ATOM 320 CA ALA A 19 4.702 1.213 2.489 1.00 0.00 C ATOM 321 C ALA A 19 5.834 0.274 2.058 1.00 0.00 C ATOM 322 O ALA A 19 6.915 0.292 2.618 1.00 0.00 O ATOM 323 CB ALA A 19 3.624 0.444 3.259 1.00 0.00 C ATOM 0 H ALA A 19 3.027 1.497 1.193 1.00 0.00 H new ATOM 0 HA ALA A 19 5.148 1.997 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.058 0.015 4.162 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.817 1.124 3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.229 -0.355 2.632 1.00 0.00 H new ATOM 329 N ALA A 20 5.597 -0.533 1.050 1.00 0.00 N ATOM 330 CA ALA A 20 6.662 -1.461 0.559 1.00 0.00 C ATOM 331 C ALA A 20 7.820 -0.645 -0.029 1.00 0.00 C ATOM 332 O ALA A 20 8.977 -0.973 0.157 1.00 0.00 O ATOM 333 CB ALA A 20 5.992 -2.308 -0.527 1.00 0.00 C ATOM 0 H ALA A 20 4.711 -0.588 0.547 1.00 0.00 H new ATOM 0 HA ALA A 20 7.072 -2.084 1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.715 -3.015 -0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.153 -2.855 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.630 -1.658 -1.324 1.00 0.00 H new ATOM 339 N GLY A 21 7.511 0.426 -0.725 1.00 0.00 N ATOM 340 CA GLY A 21 8.581 1.284 -1.315 1.00 0.00 C ATOM 341 C GLY A 21 9.439 1.874 -0.191 1.00 0.00 C ATOM 342 O GLY A 21 10.638 2.015 -0.328 1.00 0.00 O ATOM 0 H GLY A 21 6.558 0.741 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.202 0.696 -1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.136 2.084 -1.906 1.00 0.00 H new ATOM 346 N VAL A 22 8.830 2.212 0.925 1.00 0.00 N ATOM 347 CA VAL A 22 9.611 2.783 2.070 1.00 0.00 C ATOM 348 C VAL A 22 10.625 1.745 2.571 1.00 0.00 C ATOM 349 O VAL A 22 11.762 2.069 2.857 1.00 0.00 O ATOM 350 CB VAL A 22 8.573 3.101 3.157 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.279 3.632 4.409 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.596 4.165 2.642 1.00 0.00 C ATOM 0 H VAL A 22 7.828 2.117 1.091 1.00 0.00 H new ATOM 0 HA VAL A 22 10.173 3.673 1.787 1.00 0.00 H new ATOM 0 HB VAL A 22 8.027 2.190 3.404 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.539 3.856 5.177 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.973 2.879 4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.829 4.540 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.861 4.389 3.415 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.145 5.072 2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.086 3.792 1.754 1.00 0.00 H new ATOM 362 N GLY A 23 10.222 0.497 2.663 1.00 0.00 N ATOM 363 CA GLY A 23 11.162 -0.569 3.126 1.00 0.00 C ATOM 364 C GLY A 23 12.340 -0.662 2.151 1.00 0.00 C ATOM 365 O GLY A 23 13.480 -0.780 2.554 1.00 0.00 O ATOM 0 H GLY A 23 9.281 0.174 2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.522 -0.342 4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.645 -1.527 3.182 1.00 0.00 H new ATOM 369 N ILE A 24 12.069 -0.590 0.869 1.00 0.00 N ATOM 370 CA ILE A 24 13.174 -0.654 -0.138 1.00 0.00 C ATOM 371 C ILE A 24 14.023 0.622 -0.051 1.00 0.00 C ATOM 372 O ILE A 24 15.218 0.588 -0.267 1.00 0.00 O ATOM 373 CB ILE A 24 12.482 -0.760 -1.504 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.655 -2.050 -1.567 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.536 -0.783 -2.617 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.465 -1.851 -2.508 1.00 0.00 C ATOM 0 H ILE A 24 11.132 -0.490 0.478 1.00 0.00 H new ATOM 0 HA ILE A 24 13.842 -1.499 0.030 1.00 0.00 H new ATOM 0 HB ILE A 24 11.827 0.101 -1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.275 -2.875 -1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.303 -2.317 -0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.041 -0.858 -3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.124 0.134 -2.580 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.193 -1.641 -2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.878 -2.769 -2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.840 -1.038 -2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.828 -1.604 -3.506 1.00 0.00 H new ATOM 388 N TYR A 25 13.420 1.743 0.288 1.00 0.00 N ATOM 389 CA TYR A 25 14.211 3.007 0.416 1.00 0.00 C ATOM 390 C TYR A 25 15.237 2.858 1.550 1.00 0.00 C ATOM 391 O TYR A 25 16.272 3.495 1.549 1.00 0.00 O ATOM 392 CB TYR A 25 13.198 4.104 0.744 1.00 0.00 C ATOM 393 CG TYR A 25 13.809 5.450 0.428 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.666 6.002 -0.851 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.519 6.145 1.415 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.232 7.249 -1.142 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.085 7.390 1.123 1.00 0.00 C ATOM 398 CZ TYR A 25 14.940 7.943 -0.156 1.00 0.00 C ATOM 399 OH TYR A 25 15.497 9.173 -0.443 1.00 0.00 O ATOM 0 H TYR A 25 12.422 1.833 0.479 1.00 0.00 H new ATOM 0 HA TYR A 25 14.761 3.242 -0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.286 3.959 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.918 4.055 1.796 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.119 5.466 -1.613 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.629 5.720 2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.122 7.675 -2.128 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.634 7.925 1.884 1.00 0.00 H new ATOM 0 HH TYR A 25 15.953 9.519 0.352 1.00 0.00 H new ATOM 409 N LEU A 26 14.963 1.997 2.501 1.00 0.00 N ATOM 410 CA LEU A 26 15.932 1.770 3.613 1.00 0.00 C ATOM 411 C LEU A 26 17.059 0.854 3.115 1.00 0.00 C ATOM 412 O LEU A 26 18.148 0.849 3.651 1.00 0.00 O ATOM 413 CB LEU A 26 15.129 1.083 4.722 1.00 0.00 C ATOM 414 CG LEU A 26 14.759 2.105 5.802 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.471 2.828 5.406 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.548 1.383 7.136 1.00 0.00 C ATOM 0 H LEU A 26 14.108 1.442 2.553 1.00 0.00 H new ATOM 0 HA LEU A 26 16.387 2.694 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.226 0.636 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.713 0.273 5.159 1.00 0.00 H new ATOM 0 HG LEU A 26 15.565 2.832 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.210 3.554 6.176 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.620 3.343 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.664 2.103 5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.285 2.109 7.905 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.743 0.656 7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.466 0.869 7.421 1.00 0.00 H new ATOM 428 N LEU A 27 16.796 0.084 2.078 1.00 0.00 N ATOM 429 CA LEU A 27 17.839 -0.831 1.520 1.00 0.00 C ATOM 430 C LEU A 27 17.868 -0.753 -0.022 1.00 0.00 C ATOM 431 O LEU A 27 17.761 -1.768 -0.686 1.00 0.00 O ATOM 432 CB LEU A 27 17.403 -2.227 1.971 1.00 0.00 C ATOM 433 CG LEU A 27 18.605 -3.177 1.934 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.323 -3.150 3.285 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.125 -4.601 1.639 1.00 0.00 C ATOM 0 H LEU A 27 15.898 0.054 1.596 1.00 0.00 H new ATOM 0 HA LEU A 27 18.840 -0.571 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.992 -2.183 2.980 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.612 -2.600 1.321 1.00 0.00 H new ATOM 0 HG LEU A 27 19.293 -2.857 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.177 -3.826 3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.668 -2.137 3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.635 -3.467 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.981 -5.275 1.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.434 -4.921 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.618 -4.621 0.675 1.00 0.00 H new ATOM 447 N PRO A 28 18.009 0.445 -0.554 1.00 0.00 N ATOM 448 CA PRO A 28 18.047 0.624 -2.020 1.00 0.00 C ATOM 449 C PRO A 28 19.485 0.515 -2.547 1.00 0.00 C ATOM 450 O PRO A 28 19.737 -0.117 -3.556 1.00 0.00 O ATOM 451 CB PRO A 28 17.485 2.032 -2.208 1.00 0.00 C ATOM 452 CG PRO A 28 17.730 2.752 -0.910 1.00 0.00 C ATOM 453 CD PRO A 28 18.142 1.732 0.132 1.00 0.00 C ATOM 0 HA PRO A 28 17.484 -0.133 -2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.978 2.542 -3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.421 2.000 -2.442 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.510 3.503 -1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.829 3.277 -0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.164 1.899 0.471 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.502 1.782 1.013 1.00 0.00 H new