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 2.843 2.092 -1.387 1.00 0.00 N ATOM 301 CA LEU A 18 3.782 3.149 -0.909 1.00 0.00 C ATOM 302 C LEU A 18 4.623 2.608 0.250 1.00 0.00 C ATOM 303 O LEU A 18 5.796 2.905 0.369 1.00 0.00 O ATOM 304 CB LEU A 18 2.889 4.303 -0.439 1.00 0.00 C ATOM 305 CG LEU A 18 3.686 5.609 -0.460 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.527 6.287 -1.822 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.164 6.543 0.636 1.00 0.00 C ATOM 0 HA LEU A 18 4.474 3.472 -1.686 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.016 4.387 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.522 4.105 0.568 1.00 0.00 H new ATOM 0 HG LEU A 18 4.739 5.391 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.096 7.217 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.898 5.624 -2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.474 6.504 -2.000 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.731 7.474 0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.110 6.758 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.279 6.063 1.608 1.00 0.00 H new ATOM 319 N ALA A 19 4.026 1.804 1.091 1.00 0.00 N ATOM 320 CA ALA A 19 4.780 1.215 2.243 1.00 0.00 C ATOM 321 C ALA A 19 5.926 0.341 1.720 1.00 0.00 C ATOM 322 O ALA A 19 7.024 0.366 2.243 1.00 0.00 O ATOM 323 CB ALA A 19 3.757 0.367 3.003 1.00 0.00 C ATOM 0 H ALA A 19 3.046 1.528 1.031 1.00 0.00 H new ATOM 0 HA ALA A 19 5.223 1.978 2.884 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.238 -0.098 3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.939 1.002 3.343 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.365 -0.408 2.344 1.00 0.00 H new ATOM 329 N ALA A 20 5.678 -0.418 0.677 1.00 0.00 N ATOM 330 CA ALA A 20 6.751 -1.283 0.099 1.00 0.00 C ATOM 331 C ALA A 20 7.895 -0.407 -0.428 1.00 0.00 C ATOM 332 O ALA A 20 9.057 -0.733 -0.274 1.00 0.00 O ATOM 333 CB ALA A 20 6.081 -2.044 -1.049 1.00 0.00 C ATOM 0 H ALA A 20 4.777 -0.474 0.203 1.00 0.00 H new ATOM 0 HA ALA A 20 7.178 -1.964 0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.809 -2.702 -1.523 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.255 -2.639 -0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.701 -1.334 -1.783 1.00 0.00 H new ATOM 339 N GLY A 21 7.570 0.712 -1.034 1.00 0.00 N ATOM 340 CA GLY A 21 8.630 1.626 -1.558 1.00 0.00 C ATOM 341 C GLY A 21 9.448 2.183 -0.388 1.00 0.00 C ATOM 342 O GLY A 21 10.652 2.328 -0.480 1.00 0.00 O ATOM 0 H GLY A 21 6.613 1.030 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.281 1.088 -2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.176 2.442 -2.120 1.00 0.00 H new ATOM 346 N VAL A 22 8.802 2.488 0.715 1.00 0.00 N ATOM 347 CA VAL A 22 9.540 3.028 1.904 1.00 0.00 C ATOM 348 C VAL A 22 10.549 1.986 2.408 1.00 0.00 C ATOM 349 O VAL A 22 11.669 2.313 2.754 1.00 0.00 O ATOM 350 CB VAL A 22 8.461 3.301 2.964 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.114 3.801 4.256 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.489 4.367 2.448 1.00 0.00 C ATOM 0 H VAL A 22 7.795 2.386 0.843 1.00 0.00 H new ATOM 0 HA VAL A 22 10.103 3.931 1.668 1.00 0.00 H new ATOM 0 HB VAL A 22 7.920 2.376 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.343 3.992 5.003 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.803 3.045 4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.661 4.722 4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.725 4.558 3.202 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.035 5.288 2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.015 4.014 1.532 1.00 0.00 H new ATOM 362 N GLY A 23 10.160 0.731 2.439 1.00 0.00 N ATOM 363 CA GLY A 23 11.092 -0.341 2.904 1.00 0.00 C ATOM 364 C GLY A 23 12.284 -0.434 1.944 1.00 0.00 C ATOM 365 O GLY A 23 13.417 -0.564 2.365 1.00 0.00 O ATOM 0 H GLY A 23 9.234 0.405 2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.441 -0.122 3.913 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.571 -1.297 2.947 1.00 0.00 H new ATOM 369 N ILE A 24 12.036 -0.354 0.658 1.00 0.00 N ATOM 370 CA ILE A 24 13.157 -0.424 -0.331 1.00 0.00 C ATOM 371 C ILE A 24 14.049 0.818 -0.191 1.00 0.00 C ATOM 372 O ILE A 24 15.253 0.734 -0.329 1.00 0.00 O ATOM 373 CB ILE A 24 12.485 -0.465 -1.712 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.741 -1.798 -1.889 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.542 -0.321 -2.813 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.721 -2.969 -1.758 1.00 0.00 C ATOM 0 H ILE A 24 11.107 -0.243 0.252 1.00 0.00 H new ATOM 0 HA ILE A 24 13.793 -1.295 -0.177 1.00 0.00 H new ATOM 0 HB ILE A 24 11.776 0.359 -1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.954 -1.887 -1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.257 -1.826 -2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.057 -0.351 -3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.063 0.629 -2.696 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.259 -1.139 -2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.184 -3.909 -1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.492 -2.885 -2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.185 -2.947 -0.772 1.00 0.00 H new ATOM 388 N TYR A 25 13.474 1.963 0.105 1.00 0.00 N ATOM 389 CA TYR A 25 14.312 3.192 0.278 1.00 0.00 C ATOM 390 C TYR A 25 15.241 3.013 1.486 1.00 0.00 C ATOM 391 O TYR A 25 16.315 3.578 1.544 1.00 0.00 O ATOM 392 CB TYR A 25 13.332 4.340 0.514 1.00 0.00 C ATOM 393 CG TYR A 25 14.005 5.643 0.148 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.744 6.343 1.108 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.890 6.148 -1.153 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.367 7.549 0.769 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.513 7.355 -1.492 1.00 0.00 C ATOM 398 CZ TYR A 25 15.251 8.056 -0.531 1.00 0.00 C ATOM 399 OH TYR A 25 15.865 9.246 -0.867 1.00 0.00 O ATOM 0 H TYR A 25 12.471 2.097 0.233 1.00 0.00 H new ATOM 0 HA TYR A 25 14.939 3.388 -0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.434 4.198 -0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.018 4.358 1.558 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.834 5.952 2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.321 5.607 -1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.937 8.089 1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.424 7.745 -2.495 1.00 0.00 H new ATOM 0 HH TYR A 25 15.685 9.453 -1.808 1.00 0.00 H new ATOM 409 N LEU A 26 14.843 2.204 2.438 1.00 0.00 N ATOM 410 CA LEU A 26 15.714 1.951 3.624 1.00 0.00 C ATOM 411 C LEU A 26 16.810 0.950 3.231 1.00 0.00 C ATOM 412 O LEU A 26 17.871 0.913 3.823 1.00 0.00 O ATOM 413 CB LEU A 26 14.790 1.348 4.689 1.00 0.00 C ATOM 414 CG LEU A 26 14.438 2.403 5.748 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.719 2.914 6.416 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.703 3.575 5.089 1.00 0.00 C ATOM 0 H LEU A 26 13.951 1.708 2.443 1.00 0.00 H new ATOM 0 HA LEU A 26 16.201 2.854 3.991 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.879 0.975 4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.277 0.496 5.163 1.00 0.00 H new ATOM 0 HG LEU A 26 13.793 1.950 6.501 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.464 3.662 7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.237 2.082 6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.368 3.361 5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.456 4.321 5.845 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.343 4.026 4.331 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.787 3.214 4.622 1.00 0.00 H new ATOM 428 N LEU A 27 16.555 0.144 2.223 1.00 0.00 N ATOM 429 CA LEU A 27 17.565 -0.857 1.766 1.00 0.00 C ATOM 430 C LEU A 27 17.689 -0.846 0.227 1.00 0.00 C ATOM 431 O LEU A 27 17.513 -1.868 -0.409 1.00 0.00 O ATOM 432 CB LEU A 27 17.004 -2.197 2.246 1.00 0.00 C ATOM 433 CG LEU A 27 18.154 -3.176 2.493 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.605 -3.078 3.952 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.683 -4.603 2.201 1.00 0.00 C ATOM 0 H LEU A 27 15.682 0.141 1.696 1.00 0.00 H new ATOM 0 HA LEU A 27 18.562 -0.651 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.430 -2.055 3.162 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.320 -2.604 1.501 1.00 0.00 H new ATOM 0 HG LEU A 27 18.988 -2.927 1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.424 -3.776 4.127 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.942 -2.063 4.161 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.771 -3.326 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.502 -5.300 2.377 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.848 -4.852 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.363 -4.675 1.162 1.00 0.00 H new ATOM 447 N PRO A 28 17.981 0.312 -0.332 1.00 0.00 N ATOM 448 CA PRO A 28 18.118 0.439 -1.799 1.00 0.00 C ATOM 449 C PRO A 28 19.576 0.233 -2.247 1.00 0.00 C ATOM 450 O PRO A 28 19.839 -0.051 -3.400 1.00 0.00 O ATOM 451 CB PRO A 28 17.662 1.874 -2.055 1.00 0.00 C ATOM 452 CG PRO A 28 17.886 2.615 -0.764 1.00 0.00 C ATOM 453 CD PRO A 28 18.203 1.604 0.319 1.00 0.00 C ATOM 0 HA PRO A 28 17.543 -0.305 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.231 2.325 -2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.612 1.904 -2.345 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.706 3.325 -0.872 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.999 3.190 -0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.230 1.703 0.670 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.555 1.731 1.187 1.00 0.00 H new