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 2.808 1.767 -1.301 1.00 0.00 N ATOM 301 CA LEU A 18 3.881 2.715 -0.876 1.00 0.00 C ATOM 302 C LEU A 18 4.724 2.082 0.235 1.00 0.00 C ATOM 303 O LEU A 18 5.907 2.343 0.353 1.00 0.00 O ATOM 304 CB LEU A 18 3.140 3.954 -0.361 1.00 0.00 C ATOM 305 CG LEU A 18 4.006 5.201 -0.569 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.117 6.381 -0.968 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.741 5.537 0.731 1.00 0.00 C ATOM 0 HA LEU A 18 4.563 2.966 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.192 4.067 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.906 3.835 0.697 1.00 0.00 H new ATOM 0 HG LEU A 18 4.732 5.008 -1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.734 7.268 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.593 6.145 -1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.390 6.572 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.357 6.424 0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.014 5.728 1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.376 4.699 1.017 1.00 0.00 H new ATOM 319 N ALA A 19 4.121 1.242 1.038 1.00 0.00 N ATOM 320 CA ALA A 19 4.874 0.568 2.142 1.00 0.00 C ATOM 321 C ALA A 19 6.017 -0.275 1.561 1.00 0.00 C ATOM 322 O ALA A 19 7.118 -0.282 2.079 1.00 0.00 O ATOM 323 CB ALA A 19 3.849 -0.327 2.842 1.00 0.00 C ATOM 0 H ALA A 19 3.134 0.992 0.977 1.00 0.00 H new ATOM 0 HA ALA A 19 5.322 1.284 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.329 -0.855 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.035 0.286 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.451 -1.050 2.130 1.00 0.00 H new ATOM 329 N ALA A 20 5.763 -0.972 0.478 1.00 0.00 N ATOM 330 CA ALA A 20 6.834 -1.805 -0.154 1.00 0.00 C ATOM 331 C ALA A 20 7.951 -0.898 -0.690 1.00 0.00 C ATOM 332 O ALA A 20 9.121 -1.221 -0.597 1.00 0.00 O ATOM 333 CB ALA A 20 6.146 -2.545 -1.302 1.00 0.00 C ATOM 0 H ALA A 20 4.860 -0.999 0.005 1.00 0.00 H new ATOM 0 HA ALA A 20 7.291 -2.497 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.871 -3.178 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.341 -3.164 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.735 -1.822 -2.006 1.00 0.00 H new ATOM 339 N GLY A 21 7.592 0.240 -1.240 1.00 0.00 N ATOM 340 CA GLY A 21 8.621 1.182 -1.773 1.00 0.00 C ATOM 341 C GLY A 21 9.473 1.715 -0.615 1.00 0.00 C ATOM 342 O GLY A 21 10.676 1.837 -0.732 1.00 0.00 O ATOM 0 H GLY A 21 6.627 0.554 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.254 0.673 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.138 2.009 -2.294 1.00 0.00 H new ATOM 346 N VAL A 22 8.857 2.024 0.504 1.00 0.00 N ATOM 347 CA VAL A 22 9.634 2.539 1.677 1.00 0.00 C ATOM 348 C VAL A 22 10.622 1.468 2.160 1.00 0.00 C ATOM 349 O VAL A 22 11.737 1.773 2.538 1.00 0.00 O ATOM 350 CB VAL A 22 8.589 2.844 2.760 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.294 3.229 4.065 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.702 4.009 2.306 1.00 0.00 C ATOM 0 H VAL A 22 7.852 1.942 0.654 1.00 0.00 H new ATOM 0 HA VAL A 22 10.218 3.425 1.428 1.00 0.00 H new ATOM 0 HB VAL A 22 7.976 1.958 2.923 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.549 3.445 4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.925 2.404 4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.910 4.113 3.899 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.961 4.224 3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.319 4.892 2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.195 3.740 1.379 1.00 0.00 H new ATOM 362 N GLY A 23 10.223 0.215 2.140 1.00 0.00 N ATOM 363 CA GLY A 23 11.139 -0.879 2.584 1.00 0.00 C ATOM 364 C GLY A 23 12.399 -0.866 1.711 1.00 0.00 C ATOM 365 O GLY A 23 13.509 -0.902 2.209 1.00 0.00 O ATOM 0 H GLY A 23 9.300 -0.094 1.834 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.407 -0.743 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.638 -1.844 2.506 1.00 0.00 H new ATOM 369 N ILE A 24 12.233 -0.800 0.412 1.00 0.00 N ATOM 370 CA ILE A 24 13.421 -0.765 -0.496 1.00 0.00 C ATOM 371 C ILE A 24 14.120 0.595 -0.376 1.00 0.00 C ATOM 372 O ILE A 24 15.330 0.676 -0.429 1.00 0.00 O ATOM 373 CB ILE A 24 12.864 -0.977 -1.912 1.00 0.00 C ATOM 374 CG1 ILE A 24 12.299 -2.400 -2.042 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.977 -0.774 -2.946 1.00 0.00 C ATOM 376 CD1 ILE A 24 13.380 -3.430 -1.693 1.00 0.00 C ATOM 0 H ILE A 24 11.328 -0.769 -0.057 1.00 0.00 H new ATOM 0 HA ILE A 24 14.159 -1.528 -0.247 1.00 0.00 H new ATOM 0 HB ILE A 24 12.069 -0.254 -2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.442 -2.521 -1.379 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.942 -2.566 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.575 -0.926 -3.948 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.371 0.239 -2.863 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.778 -1.491 -2.764 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.969 -4.435 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 24 14.224 -3.317 -2.374 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.717 -3.271 -0.668 1.00 0.00 H new ATOM 388 N TYR A 25 13.372 1.661 -0.195 1.00 0.00 N ATOM 389 CA TYR A 25 14.013 3.005 -0.047 1.00 0.00 C ATOM 390 C TYR A 25 14.850 3.038 1.238 1.00 0.00 C ATOM 391 O TYR A 25 15.822 3.761 1.335 1.00 0.00 O ATOM 392 CB TYR A 25 12.869 4.015 0.028 1.00 0.00 C ATOM 393 CG TYR A 25 13.421 5.401 -0.204 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.537 5.899 -1.508 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.823 6.187 0.883 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.051 7.183 -1.723 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.338 7.469 0.668 1.00 0.00 C ATOM 398 CZ TYR A 25 14.452 7.968 -0.636 1.00 0.00 C ATOM 399 OH TYR A 25 14.959 9.233 -0.848 1.00 0.00 O ATOM 0 H TYR A 25 12.353 1.657 -0.144 1.00 0.00 H new ATOM 0 HA TYR A 25 14.680 3.233 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.111 3.782 -0.720 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.383 3.962 1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.230 5.292 -2.347 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.735 5.803 1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.138 7.568 -2.728 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.648 8.074 1.507 1.00 0.00 H new ATOM 0 HH TYR A 25 15.188 9.642 0.013 1.00 0.00 H new ATOM 409 N LEU A 26 14.496 2.236 2.215 1.00 0.00 N ATOM 410 CA LEU A 26 15.292 2.191 3.475 1.00 0.00 C ATOM 411 C LEU A 26 16.544 1.328 3.247 1.00 0.00 C ATOM 412 O LEU A 26 17.525 1.444 3.954 1.00 0.00 O ATOM 413 CB LEU A 26 14.374 1.545 4.520 1.00 0.00 C ATOM 414 CG LEU A 26 13.572 2.630 5.246 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.435 1.982 6.039 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.489 3.391 6.207 1.00 0.00 C ATOM 0 H LEU A 26 13.689 1.612 2.190 1.00 0.00 H new ATOM 0 HA LEU A 26 15.622 3.178 3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.697 0.841 4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.967 0.977 5.237 1.00 0.00 H new ATOM 0 HG LEU A 26 13.158 3.322 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.865 2.755 6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.778 1.441 5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.850 1.288 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.916 4.162 6.722 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.905 2.698 6.939 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.300 3.855 5.645 1.00 0.00 H new ATOM 428 N LEU A 27 16.510 0.468 2.248 1.00 0.00 N ATOM 429 CA LEU A 27 17.684 -0.405 1.947 1.00 0.00 C ATOM 430 C LEU A 27 17.959 -0.445 0.429 1.00 0.00 C ATOM 431 O LEU A 27 18.017 -1.513 -0.153 1.00 0.00 O ATOM 432 CB LEU A 27 17.264 -1.790 2.445 1.00 0.00 C ATOM 433 CG LEU A 27 18.511 -2.622 2.760 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.927 -2.390 4.214 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.204 -4.107 2.549 1.00 0.00 C ATOM 0 H LEU A 27 15.711 0.338 1.628 1.00 0.00 H new ATOM 0 HA LEU A 27 18.598 -0.046 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.643 -1.695 3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.661 -2.292 1.689 1.00 0.00 H new ATOM 0 HG LEU A 27 19.322 -2.321 2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.814 -2.982 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.148 -1.333 4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.115 -2.689 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.092 -4.698 2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.391 -4.408 3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.910 -4.274 1.513 1.00 0.00 H new ATOM 447 N PRO A 28 18.116 0.714 -0.177 1.00 0.00 N ATOM 448 CA PRO A 28 18.379 0.780 -1.630 1.00 0.00 C ATOM 449 C PRO A 28 19.888 0.740 -1.924 1.00 0.00 C ATOM 450 O PRO A 28 20.305 0.328 -2.989 1.00 0.00 O ATOM 451 CB PRO A 28 17.760 2.118 -2.027 1.00 0.00 C ATOM 452 CG PRO A 28 17.738 2.954 -0.776 1.00 0.00 C ATOM 453 CD PRO A 28 18.065 2.059 0.401 1.00 0.00 C ATOM 0 HA PRO A 28 17.964 -0.061 -2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.345 2.602 -2.809 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.753 1.980 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.463 3.765 -0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.758 3.413 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.016 2.333 0.858 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.305 2.130 1.179 1.00 0.00 H new