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 2.803 2.682 -1.255 1.00 0.00 N ATOM 301 CA LEU A 18 3.590 3.807 -0.663 1.00 0.00 C ATOM 302 C LEU A 18 4.534 3.264 0.413 1.00 0.00 C ATOM 303 O LEU A 18 5.645 3.731 0.575 1.00 0.00 O ATOM 304 CB LEU A 18 2.547 4.750 -0.050 1.00 0.00 C ATOM 305 CG LEU A 18 3.149 6.150 0.106 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.087 7.203 -0.215 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.634 6.340 1.547 1.00 0.00 C ATOM 0 HA LEU A 18 4.206 4.321 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.662 4.792 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.225 4.371 0.920 1.00 0.00 H new ATOM 0 HG LEU A 18 3.989 6.261 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.516 8.199 -0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.741 7.070 -1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.246 7.092 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.062 7.336 1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.793 6.228 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.392 5.591 1.778 1.00 0.00 H new ATOM 319 N ALA A 19 4.095 2.267 1.136 1.00 0.00 N ATOM 320 CA ALA A 19 4.954 1.661 2.200 1.00 0.00 C ATOM 321 C ALA A 19 6.106 0.876 1.559 1.00 0.00 C ATOM 322 O ALA A 19 7.209 0.850 2.072 1.00 0.00 O ATOM 323 CB ALA A 19 4.029 0.719 2.975 1.00 0.00 C ATOM 0 H ALA A 19 3.173 1.843 1.035 1.00 0.00 H new ATOM 0 HA ALA A 19 5.400 2.414 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.590 0.236 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.204 1.289 3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.633 -0.040 2.300 1.00 0.00 H new ATOM 329 N ALA A 20 5.856 0.243 0.436 1.00 0.00 N ATOM 330 CA ALA A 20 6.930 -0.538 -0.252 1.00 0.00 C ATOM 331 C ALA A 20 8.023 0.406 -0.771 1.00 0.00 C ATOM 332 O ALA A 20 9.197 0.100 -0.701 1.00 0.00 O ATOM 333 CB ALA A 20 6.231 -1.244 -1.417 1.00 0.00 C ATOM 0 H ALA A 20 4.951 0.235 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 20 7.415 -1.247 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.958 -1.839 -1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.448 -1.896 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.789 -0.501 -2.081 1.00 0.00 H new ATOM 339 N GLY A 21 7.643 1.554 -1.285 1.00 0.00 N ATOM 340 CA GLY A 21 8.657 2.524 -1.800 1.00 0.00 C ATOM 341 C GLY A 21 9.529 3.009 -0.640 1.00 0.00 C ATOM 342 O GLY A 21 10.742 3.020 -0.730 1.00 0.00 O ATOM 0 H GLY A 21 6.673 1.859 -1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.276 2.050 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.160 3.370 -2.274 1.00 0.00 H new ATOM 346 N VAL A 22 8.918 3.395 0.454 1.00 0.00 N ATOM 347 CA VAL A 22 9.709 3.868 1.636 1.00 0.00 C ATOM 348 C VAL A 22 10.535 2.704 2.206 1.00 0.00 C ATOM 349 O VAL A 22 11.676 2.875 2.592 1.00 0.00 O ATOM 350 CB VAL A 22 8.665 4.350 2.656 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.356 4.749 3.963 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.919 5.566 2.094 1.00 0.00 C ATOM 0 H VAL A 22 7.906 3.403 0.581 1.00 0.00 H new ATOM 0 HA VAL A 22 10.409 4.663 1.379 1.00 0.00 H new ATOM 0 HB VAL A 22 7.961 3.541 2.849 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.609 5.089 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.886 3.889 4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.065 5.553 3.769 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.179 5.906 2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.629 6.369 1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.418 5.289 1.167 1.00 0.00 H new ATOM 362 N GLY A 23 9.965 1.521 2.250 1.00 0.00 N ATOM 363 CA GLY A 23 10.708 0.339 2.783 1.00 0.00 C ATOM 364 C GLY A 23 11.901 0.027 1.874 1.00 0.00 C ATOM 365 O GLY A 23 12.998 -0.215 2.343 1.00 0.00 O ATOM 0 H GLY A 23 9.014 1.326 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.054 0.541 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.045 -0.525 2.839 1.00 0.00 H new ATOM 369 N ILE A 24 11.700 0.039 0.576 1.00 0.00 N ATOM 370 CA ILE A 24 12.830 -0.249 -0.363 1.00 0.00 C ATOM 371 C ILE A 24 13.895 0.851 -0.254 1.00 0.00 C ATOM 372 O ILE A 24 15.074 0.574 -0.323 1.00 0.00 O ATOM 373 CB ILE A 24 12.202 -0.279 -1.765 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.523 -1.635 -1.987 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.285 -0.077 -2.833 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.588 -1.554 -3.198 1.00 0.00 C ATOM 0 H ILE A 24 10.805 0.235 0.129 1.00 0.00 H new ATOM 0 HA ILE A 24 13.328 -1.192 -0.136 1.00 0.00 H new ATOM 0 HB ILE A 24 11.468 0.523 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.275 -2.407 -2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.959 -1.920 -1.099 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.829 -0.100 -3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.772 0.886 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.025 -0.874 -2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.108 -2.520 -3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.827 -0.795 -3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.164 -1.290 -4.085 1.00 0.00 H new ATOM 388 N TYR A 25 13.497 2.092 -0.065 1.00 0.00 N ATOM 389 CA TYR A 25 14.515 3.183 0.070 1.00 0.00 C ATOM 390 C TYR A 25 15.350 2.954 1.337 1.00 0.00 C ATOM 391 O TYR A 25 16.495 3.356 1.417 1.00 0.00 O ATOM 392 CB TYR A 25 13.729 4.491 0.167 1.00 0.00 C ATOM 393 CG TYR A 25 14.589 5.620 -0.351 1.00 0.00 C ATOM 394 CD1 TYR A 25 15.550 6.208 0.482 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.426 6.078 -1.663 1.00 0.00 C ATOM 396 CE1 TYR A 25 16.347 7.254 0.001 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.224 7.124 -2.144 1.00 0.00 C ATOM 398 CZ TYR A 25 16.183 7.712 -1.311 1.00 0.00 C ATOM 399 OH TYR A 25 16.968 8.745 -1.785 1.00 0.00 O ATOM 0 H TYR A 25 12.524 2.391 0.001 1.00 0.00 H new ATOM 0 HA TYR A 25 15.202 3.206 -0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.809 4.422 -0.413 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.440 4.681 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.676 5.855 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.685 5.625 -2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 25 17.088 7.707 0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.099 7.477 -3.157 1.00 0.00 H new ATOM 0 HH TYR A 25 16.727 8.939 -2.715 1.00 0.00 H new ATOM 409 N LEU A 26 14.793 2.282 2.315 1.00 0.00 N ATOM 410 CA LEU A 26 15.566 1.986 3.557 1.00 0.00 C ATOM 411 C LEU A 26 16.512 0.811 3.278 1.00 0.00 C ATOM 412 O LEU A 26 17.553 0.676 3.893 1.00 0.00 O ATOM 413 CB LEU A 26 14.518 1.598 4.609 1.00 0.00 C ATOM 414 CG LEU A 26 14.327 2.740 5.618 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.663 3.068 6.292 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.800 3.985 4.896 1.00 0.00 C ATOM 0 H LEU A 26 13.837 1.927 2.305 1.00 0.00 H new ATOM 0 HA LEU A 26 16.167 2.830 3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.570 1.372 4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.833 0.693 5.129 1.00 0.00 H new ATOM 0 HG LEU A 26 13.608 2.428 6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.521 3.879 7.006 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.034 2.186 6.814 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.387 3.373 5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.666 4.793 5.615 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.515 4.293 4.133 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.844 3.755 4.426 1.00 0.00 H new ATOM 428 N LEU A 27 16.153 -0.037 2.336 1.00 0.00 N ATOM 429 CA LEU A 27 17.016 -1.206 1.989 1.00 0.00 C ATOM 430 C LEU A 27 17.212 -1.311 0.460 1.00 0.00 C ATOM 431 O LEU A 27 16.920 -2.338 -0.125 1.00 0.00 O ATOM 432 CB LEU A 27 16.234 -2.414 2.511 1.00 0.00 C ATOM 433 CG LEU A 27 17.205 -3.548 2.852 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.858 -3.275 4.208 1.00 0.00 C ATOM 435 CD2 LEU A 27 16.440 -4.872 2.915 1.00 0.00 C ATOM 0 H LEU A 27 15.293 0.036 1.793 1.00 0.00 H new ATOM 0 HA LEU A 27 18.014 -1.129 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.661 -2.134 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.518 -2.748 1.760 1.00 0.00 H new ATOM 0 HG LEU A 27 17.976 -3.607 2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.549 -4.083 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.403 -2.332 4.166 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.088 -3.215 4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.130 -5.680 3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.669 -4.811 3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 27 15.975 -5.070 1.949 1.00 0.00 H new ATOM 447 N PRO A 28 17.701 -0.248 -0.147 1.00 0.00 N ATOM 448 CA PRO A 28 17.927 -0.241 -1.608 1.00 0.00 C ATOM 449 C PRO A 28 19.345 -0.729 -1.950 1.00 0.00 C ATOM 450 O PRO A 28 19.600 -1.175 -3.052 1.00 0.00 O ATOM 451 CB PRO A 28 17.737 1.229 -1.976 1.00 0.00 C ATOM 452 CG PRO A 28 18.016 2.010 -0.721 1.00 0.00 C ATOM 453 CD PRO A 28 18.088 1.038 0.440 1.00 0.00 C ATOM 0 HA PRO A 28 17.257 -0.906 -2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.416 1.522 -2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.724 1.414 -2.334 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.953 2.558 -0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.231 2.747 -0.551 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.091 0.997 0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.413 1.328 1.245 1.00 0.00 H new