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 2.871 2.186 -0.998 1.00 0.00 N ATOM 301 CA LEU A 18 3.711 3.294 -0.456 1.00 0.00 C ATOM 302 C LEU A 18 4.541 2.780 0.723 1.00 0.00 C ATOM 303 O LEU A 18 5.701 3.117 0.876 1.00 0.00 O ATOM 304 CB LEU A 18 2.711 4.370 -0.003 1.00 0.00 C ATOM 305 CG LEU A 18 3.338 5.768 -0.102 1.00 0.00 C ATOM 306 CD1 LEU A 18 4.502 5.889 0.886 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.849 6.009 -1.527 1.00 0.00 C ATOM 0 HA LEU A 18 4.413 3.690 -1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.814 4.323 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.401 4.177 1.024 1.00 0.00 H new ATOM 0 HG LEU A 18 2.581 6.513 0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.942 6.883 0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.136 5.731 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.258 5.139 0.652 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.293 7.002 -1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.600 5.259 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.018 5.937 -2.229 1.00 0.00 H new ATOM 319 N ALA A 19 3.954 1.950 1.545 1.00 0.00 N ATOM 320 CA ALA A 19 4.698 1.385 2.713 1.00 0.00 C ATOM 321 C ALA A 19 5.821 0.464 2.217 1.00 0.00 C ATOM 322 O ALA A 19 6.905 0.440 2.770 1.00 0.00 O ATOM 323 CB ALA A 19 3.660 0.589 3.508 1.00 0.00 C ATOM 0 H ALA A 19 2.987 1.637 1.458 1.00 0.00 H new ATOM 0 HA ALA A 19 5.161 2.160 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.135 0.144 4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.859 1.255 3.829 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.246 -0.199 2.879 1.00 0.00 H new ATOM 329 N ALA A 20 5.569 -0.283 1.167 1.00 0.00 N ATOM 330 CA ALA A 20 6.620 -1.193 0.615 1.00 0.00 C ATOM 331 C ALA A 20 7.783 -0.367 0.049 1.00 0.00 C ATOM 332 O ALA A 20 8.937 -0.700 0.236 1.00 0.00 O ATOM 333 CB ALA A 20 5.924 -1.983 -0.497 1.00 0.00 C ATOM 0 H ALA A 20 4.679 -0.300 0.669 1.00 0.00 H new ATOM 0 HA ALA A 20 7.038 -1.853 1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.634 -2.674 -0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.089 -2.544 -0.077 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.553 -1.294 -1.255 1.00 0.00 H new ATOM 339 N GLY A 21 7.481 0.717 -0.630 1.00 0.00 N ATOM 340 CA GLY A 21 8.559 1.582 -1.200 1.00 0.00 C ATOM 341 C GLY A 21 9.425 2.140 -0.065 1.00 0.00 C ATOM 342 O GLY A 21 10.629 2.254 -0.196 1.00 0.00 O ATOM 0 H GLY A 21 6.530 1.038 -0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.174 1.006 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.119 2.400 -1.771 1.00 0.00 H new ATOM 346 N VAL A 22 8.821 2.475 1.052 1.00 0.00 N ATOM 347 CA VAL A 22 9.610 3.012 2.208 1.00 0.00 C ATOM 348 C VAL A 22 10.618 1.953 2.681 1.00 0.00 C ATOM 349 O VAL A 22 11.745 2.266 3.016 1.00 0.00 O ATOM 350 CB VAL A 22 8.574 3.310 3.303 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.286 3.770 4.580 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.628 4.419 2.831 1.00 0.00 C ATOM 0 H VAL A 22 7.817 2.400 1.213 1.00 0.00 H new ATOM 0 HA VAL A 22 10.179 3.904 1.947 1.00 0.00 H new ATOM 0 HB VAL A 22 8.005 2.403 3.508 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.547 3.980 5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.959 2.985 4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.860 4.673 4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.895 4.628 3.610 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.202 5.322 2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.114 4.098 1.925 1.00 0.00 H new ATOM 362 N GLY A 23 10.220 0.701 2.698 1.00 0.00 N ATOM 363 CA GLY A 23 11.150 -0.384 3.134 1.00 0.00 C ATOM 364 C GLY A 23 12.319 -0.479 2.149 1.00 0.00 C ATOM 365 O GLY A 23 13.470 -0.497 2.543 1.00 0.00 O ATOM 0 H GLY A 23 9.288 0.386 2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.522 -0.178 4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.620 -1.336 3.180 1.00 0.00 H new ATOM 369 N ILE A 24 12.033 -0.529 0.870 1.00 0.00 N ATOM 370 CA ILE A 24 13.131 -0.610 -0.144 1.00 0.00 C ATOM 371 C ILE A 24 13.970 0.677 -0.113 1.00 0.00 C ATOM 372 O ILE A 24 15.161 0.641 -0.345 1.00 0.00 O ATOM 373 CB ILE A 24 12.421 -0.789 -1.498 1.00 0.00 C ATOM 374 CG1 ILE A 24 12.104 -2.274 -1.712 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.322 -0.302 -2.640 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.628 -2.536 -1.403 1.00 0.00 C ATOM 0 H ILE A 24 11.088 -0.517 0.485 1.00 0.00 H new ATOM 0 HA ILE A 24 13.819 -1.433 0.049 1.00 0.00 H new ATOM 0 HB ILE A 24 11.501 -0.205 -1.493 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.326 -2.559 -2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.735 -2.887 -1.068 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.807 -0.435 -3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.553 0.754 -2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.247 -0.878 -2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.406 -3.592 -1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.420 -2.268 -0.367 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.005 -1.935 -2.065 1.00 0.00 H new ATOM 388 N TYR A 25 13.370 1.807 0.190 1.00 0.00 N ATOM 389 CA TYR A 25 14.166 3.075 0.253 1.00 0.00 C ATOM 390 C TYR A 25 15.219 2.968 1.364 1.00 0.00 C ATOM 391 O TYR A 25 16.266 3.582 1.298 1.00 0.00 O ATOM 392 CB TYR A 25 13.169 4.191 0.562 1.00 0.00 C ATOM 393 CG TYR A 25 13.842 5.524 0.333 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.827 6.107 -0.939 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.486 6.174 1.393 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.453 7.341 -1.152 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.112 7.407 1.181 1.00 0.00 C ATOM 398 CZ TYR A 25 15.095 7.990 -0.091 1.00 0.00 C ATOM 399 OH TYR A 25 15.713 9.206 -0.300 1.00 0.00 O ATOM 0 H TYR A 25 12.375 1.905 0.394 1.00 0.00 H new ATOM 0 HA TYR A 25 14.692 3.271 -0.681 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.290 4.098 -0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.825 4.114 1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.332 5.605 -1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.499 5.723 2.374 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.441 7.791 -2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.608 7.909 1.999 1.00 0.00 H new ATOM 0 HH TYR A 25 16.109 9.520 0.539 1.00 0.00 H new ATOM 409 N LEU A 26 14.958 2.168 2.370 1.00 0.00 N ATOM 410 CA LEU A 26 15.956 1.987 3.465 1.00 0.00 C ATOM 411 C LEU A 26 17.050 1.023 2.987 1.00 0.00 C ATOM 412 O LEU A 26 18.177 1.076 3.437 1.00 0.00 O ATOM 413 CB LEU A 26 15.173 1.381 4.635 1.00 0.00 C ATOM 414 CG LEU A 26 14.969 2.442 5.722 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.745 3.297 5.383 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.749 1.752 7.072 1.00 0.00 C ATOM 0 H LEU A 26 14.096 1.633 2.478 1.00 0.00 H new ATOM 0 HA LEU A 26 16.438 2.920 3.756 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.208 1.012 4.287 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.713 0.527 5.043 1.00 0.00 H new ATOM 0 HG LEU A 26 15.852 3.079 5.776 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.602 4.051 6.157 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.899 3.788 4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.861 2.661 5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.604 2.505 7.846 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.866 1.115 7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.620 1.144 7.316 1.00 0.00 H new ATOM 428 N LEU A 27 16.720 0.149 2.060 1.00 0.00 N ATOM 429 CA LEU A 27 17.729 -0.817 1.529 1.00 0.00 C ATOM 430 C LEU A 27 17.710 -0.834 -0.015 1.00 0.00 C ATOM 431 O LEU A 27 17.521 -1.878 -0.613 1.00 0.00 O ATOM 432 CB LEU A 27 17.286 -2.175 2.078 1.00 0.00 C ATOM 433 CG LEU A 27 18.479 -3.138 2.084 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.997 -3.305 3.514 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.039 -4.499 1.538 1.00 0.00 C ATOM 0 H LEU A 27 15.790 0.067 1.650 1.00 0.00 H new ATOM 0 HA LEU A 27 18.745 -0.555 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.893 -2.060 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.480 -2.581 1.466 1.00 0.00 H new ATOM 0 HG LEU A 27 19.273 -2.734 1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.845 -3.990 3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.312 -2.336 3.902 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.204 -3.708 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.887 -5.184 1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.244 -4.902 2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.673 -4.381 0.518 1.00 0.00 H new ATOM 447 N PRO A 28 17.906 0.318 -0.621 1.00 0.00 N ATOM 448 CA PRO A 28 17.909 0.415 -2.096 1.00 0.00 C ATOM 449 C PRO A 28 19.331 0.248 -2.660 1.00 0.00 C ATOM 450 O PRO A 28 19.508 -0.047 -3.827 1.00 0.00 O ATOM 451 CB PRO A 28 17.380 1.825 -2.343 1.00 0.00 C ATOM 452 CG PRO A 28 17.686 2.607 -1.092 1.00 0.00 C ATOM 453 CD PRO A 28 18.133 1.635 -0.020 1.00 0.00 C ATOM 0 HA PRO A 28 17.315 -0.359 -2.581 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.860 2.275 -3.212 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.308 1.811 -2.542 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.466 3.343 -1.286 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.804 3.156 -0.762 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.182 1.780 0.239 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.558 1.760 0.897 1.00 0.00 H new