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 2.700 2.243 -1.504 1.00 0.00 N ATOM 301 CA LEU A 18 3.639 3.319 -1.066 1.00 0.00 C ATOM 302 C LEU A 18 4.516 2.803 0.078 1.00 0.00 C ATOM 303 O LEU A 18 5.684 3.128 0.175 1.00 0.00 O ATOM 304 CB LEU A 18 2.743 4.470 -0.590 1.00 0.00 C ATOM 305 CG LEU A 18 3.464 5.806 -0.797 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.432 6.924 -0.963 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.346 6.105 0.418 1.00 0.00 C ATOM 0 HA LEU A 18 4.308 3.640 -1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.803 4.464 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.495 4.339 0.463 1.00 0.00 H new ATOM 0 HG LEU A 18 4.084 5.747 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.945 7.874 -1.110 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.803 6.713 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.811 6.982 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.859 7.055 0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.726 6.162 1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.082 5.310 0.537 1.00 0.00 H new ATOM 319 N ALA A 19 3.955 1.986 0.933 1.00 0.00 N ATOM 320 CA ALA A 19 4.741 1.418 2.074 1.00 0.00 C ATOM 321 C ALA A 19 5.873 0.530 1.540 1.00 0.00 C ATOM 322 O ALA A 19 6.974 0.539 2.059 1.00 0.00 O ATOM 323 CB ALA A 19 3.739 0.588 2.880 1.00 0.00 C ATOM 0 H ALA A 19 2.981 1.686 0.891 1.00 0.00 H new ATOM 0 HA ALA A 19 5.203 2.194 2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.243 0.139 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.933 1.232 3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.326 -0.198 2.248 1.00 0.00 H new ATOM 329 N ALA A 20 5.609 -0.226 0.500 1.00 0.00 N ATOM 330 CA ALA A 20 6.668 -1.107 -0.083 1.00 0.00 C ATOM 331 C ALA A 20 7.834 -0.250 -0.595 1.00 0.00 C ATOM 332 O ALA A 20 8.988 -0.588 -0.413 1.00 0.00 O ATOM 333 CB ALA A 20 5.988 -1.840 -1.243 1.00 0.00 C ATOM 0 H ALA A 20 4.705 -0.270 0.030 1.00 0.00 H new ATOM 0 HA ALA A 20 7.077 -1.804 0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.705 -2.507 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.148 -2.422 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.627 -1.113 -1.971 1.00 0.00 H new ATOM 339 N GLY A 21 7.535 0.864 -1.224 1.00 0.00 N ATOM 340 CA GLY A 21 8.617 1.758 -1.738 1.00 0.00 C ATOM 341 C GLY A 21 9.427 2.311 -0.560 1.00 0.00 C ATOM 342 O GLY A 21 10.633 2.441 -0.638 1.00 0.00 O ATOM 0 H GLY A 21 6.585 1.191 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.269 1.205 -2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.184 2.577 -2.312 1.00 0.00 H new ATOM 346 N VAL A 22 8.772 2.629 0.534 1.00 0.00 N ATOM 347 CA VAL A 22 9.504 3.166 1.727 1.00 0.00 C ATOM 348 C VAL A 22 10.480 2.104 2.260 1.00 0.00 C ATOM 349 O VAL A 22 11.596 2.411 2.634 1.00 0.00 O ATOM 350 CB VAL A 22 8.417 3.480 2.767 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.063 3.999 4.056 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.469 4.551 2.216 1.00 0.00 C ATOM 0 H VAL A 22 7.763 2.540 0.652 1.00 0.00 H new ATOM 0 HA VAL A 22 10.092 4.052 1.488 1.00 0.00 H new ATOM 0 HB VAL A 22 7.859 2.569 2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.287 4.220 4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.735 3.241 4.457 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.627 4.907 3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.699 4.771 2.956 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.033 5.458 1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.000 4.186 1.302 1.00 0.00 H new ATOM 362 N GLY A 23 10.064 0.858 2.288 1.00 0.00 N ATOM 363 CA GLY A 23 10.960 -0.231 2.784 1.00 0.00 C ATOM 364 C GLY A 23 12.171 -0.363 1.853 1.00 0.00 C ATOM 365 O GLY A 23 13.289 -0.528 2.301 1.00 0.00 O ATOM 0 H GLY A 23 9.139 0.550 1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.291 -0.010 3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.415 -1.174 2.825 1.00 0.00 H new ATOM 369 N ILE A 24 11.958 -0.279 0.560 1.00 0.00 N ATOM 370 CA ILE A 24 13.102 -0.387 -0.399 1.00 0.00 C ATOM 371 C ILE A 24 14.027 0.826 -0.239 1.00 0.00 C ATOM 372 O ILE A 24 15.232 0.702 -0.334 1.00 0.00 O ATOM 373 CB ILE A 24 12.467 -0.417 -1.796 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.680 -1.725 -1.983 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.559 -0.323 -2.869 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.616 -2.929 -1.831 1.00 0.00 C ATOM 0 H ILE A 24 11.044 -0.141 0.130 1.00 0.00 H new ATOM 0 HA ILE A 24 13.708 -1.276 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 24 11.790 0.432 -1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.877 -1.784 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.213 -1.740 -2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.101 -0.345 -3.858 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.111 0.609 -2.746 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.243 -1.166 -2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.049 -3.850 -1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.403 -2.875 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.062 -2.920 -0.837 1.00 0.00 H new ATOM 388 N TYR A 25 13.482 1.994 0.023 1.00 0.00 N ATOM 389 CA TYR A 25 14.356 3.193 0.213 1.00 0.00 C ATOM 390 C TYR A 25 15.228 2.998 1.460 1.00 0.00 C ATOM 391 O TYR A 25 16.319 3.528 1.555 1.00 0.00 O ATOM 392 CB TYR A 25 13.412 4.382 0.391 1.00 0.00 C ATOM 393 CG TYR A 25 14.125 5.643 -0.038 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.968 6.311 0.859 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.946 6.142 -1.334 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.629 7.479 0.461 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.608 7.309 -1.732 1.00 0.00 C ATOM 398 CZ TYR A 25 15.448 7.978 -0.835 1.00 0.00 C ATOM 399 OH TYR A 25 16.100 9.130 -1.228 1.00 0.00 O ATOM 0 H TYR A 25 12.480 2.165 0.112 1.00 0.00 H new ATOM 0 HA TYR A 25 15.024 3.352 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.510 4.239 -0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.099 4.462 1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.108 5.925 1.858 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.297 5.626 -2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.278 7.995 1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.470 7.693 -2.732 1.00 0.00 H new ATOM 0 HH TYR A 25 15.866 9.338 -2.157 1.00 0.00 H new ATOM 409 N LEU A 26 14.766 2.212 2.402 1.00 0.00 N ATOM 410 CA LEU A 26 15.581 1.941 3.623 1.00 0.00 C ATOM 411 C LEU A 26 16.662 0.906 3.279 1.00 0.00 C ATOM 412 O LEU A 26 17.698 0.844 3.911 1.00 0.00 O ATOM 413 CB LEU A 26 14.596 1.369 4.653 1.00 0.00 C ATOM 414 CG LEU A 26 14.256 2.429 5.709 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.535 2.897 6.409 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.572 3.627 5.041 1.00 0.00 C ATOM 0 H LEU A 26 13.859 1.747 2.376 1.00 0.00 H new ATOM 0 HA LEU A 26 16.079 2.832 4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.686 1.040 4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.030 0.493 5.134 1.00 0.00 H new ATOM 0 HG LEU A 26 13.582 1.991 6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.286 3.649 7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.016 2.048 6.895 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.215 3.328 5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.333 4.377 5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.242 4.061 4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.655 3.297 4.554 1.00 0.00 H new ATOM 428 N LEU A 27 16.419 0.099 2.268 1.00 0.00 N ATOM 429 CA LEU A 27 17.415 -0.934 1.855 1.00 0.00 C ATOM 430 C LEU A 27 17.594 -0.939 0.322 1.00 0.00 C ATOM 431 O LEU A 27 17.414 -1.963 -0.311 1.00 0.00 O ATOM 432 CB LEU A 27 16.800 -2.255 2.324 1.00 0.00 C ATOM 433 CG LEU A 27 17.912 -3.276 2.581 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.390 -3.160 4.030 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.376 -4.689 2.334 1.00 0.00 C ATOM 0 H LEU A 27 15.565 0.116 1.710 1.00 0.00 H new ATOM 0 HA LEU A 27 18.402 -0.753 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.221 -2.096 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.111 -2.635 1.570 1.00 0.00 H new ATOM 0 HG LEU A 27 18.746 -3.079 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.181 -3.887 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.773 -2.155 4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.556 -3.355 4.705 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.168 -5.416 2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.541 -4.884 3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.037 -4.774 1.302 1.00 0.00 H new ATOM 447 N PRO A 28 17.939 0.203 -0.235 1.00 0.00 N ATOM 448 CA PRO A 28 18.135 0.311 -1.697 1.00 0.00 C ATOM 449 C PRO A 28 19.599 0.032 -2.083 1.00 0.00 C ATOM 450 O PRO A 28 19.894 -0.296 -3.216 1.00 0.00 O ATOM 451 CB PRO A 28 17.751 1.761 -1.984 1.00 0.00 C ATOM 452 CG PRO A 28 17.953 2.507 -0.692 1.00 0.00 C ATOM 453 CD PRO A 28 18.175 1.496 0.413 1.00 0.00 C ATOM 0 HA PRO A 28 17.548 -0.409 -2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.371 2.179 -2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.716 1.832 -2.318 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.809 3.177 -0.771 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.083 3.126 -0.471 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.185 1.561 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.489 1.657 1.244 1.00 0.00 H new