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 2.863 2.191 -1.306 1.00 0.00 N ATOM 301 CA LEU A 18 3.774 3.256 -0.791 1.00 0.00 C ATOM 302 C LEU A 18 4.608 2.707 0.368 1.00 0.00 C ATOM 303 O LEU A 18 5.778 3.012 0.504 1.00 0.00 O ATOM 304 CB LEU A 18 2.847 4.378 -0.310 1.00 0.00 C ATOM 305 CG LEU A 18 3.619 5.699 -0.266 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.714 6.285 -1.676 1.00 0.00 C ATOM 307 CD2 LEU A 18 2.886 6.686 0.647 1.00 0.00 C ATOM 0 HA LEU A 18 4.473 3.611 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.991 4.468 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.455 4.141 0.679 1.00 0.00 H new ATOM 0 HG LEU A 18 4.622 5.520 0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.264 7.226 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.235 5.583 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.711 6.465 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.434 7.627 0.680 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.883 6.864 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.819 6.270 1.652 1.00 0.00 H new ATOM 319 N ALA A 19 4.011 1.885 1.192 1.00 0.00 N ATOM 320 CA ALA A 19 4.757 1.289 2.344 1.00 0.00 C ATOM 321 C ALA A 19 5.906 0.415 1.824 1.00 0.00 C ATOM 322 O ALA A 19 6.999 0.430 2.359 1.00 0.00 O ATOM 323 CB ALA A 19 3.728 0.439 3.094 1.00 0.00 C ATOM 0 H ALA A 19 3.035 1.599 1.117 1.00 0.00 H new ATOM 0 HA ALA A 19 5.198 2.048 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.203 -0.032 3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.909 1.074 3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.338 -0.331 2.429 1.00 0.00 H new ATOM 329 N ALA A 20 5.664 -0.334 0.773 1.00 0.00 N ATOM 330 CA ALA A 20 6.739 -1.202 0.198 1.00 0.00 C ATOM 331 C ALA A 20 7.888 -0.331 -0.327 1.00 0.00 C ATOM 332 O ALA A 20 9.047 -0.681 -0.202 1.00 0.00 O ATOM 333 CB ALA A 20 6.070 -1.961 -0.952 1.00 0.00 C ATOM 0 H ALA A 20 4.767 -0.381 0.289 1.00 0.00 H new ATOM 0 HA ALA A 20 7.163 -1.882 0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.798 -2.621 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.242 -2.554 -0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.694 -1.250 -1.687 1.00 0.00 H new ATOM 339 N GLY A 21 7.572 0.805 -0.904 1.00 0.00 N ATOM 340 CA GLY A 21 8.637 1.712 -1.429 1.00 0.00 C ATOM 341 C GLY A 21 9.454 2.271 -0.259 1.00 0.00 C ATOM 342 O GLY A 21 10.663 2.370 -0.333 1.00 0.00 O ATOM 0 H GLY A 21 6.618 1.142 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.288 1.168 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.188 2.528 -1.996 1.00 0.00 H new ATOM 346 N VAL A 22 8.801 2.627 0.824 1.00 0.00 N ATOM 347 CA VAL A 22 9.539 3.171 2.010 1.00 0.00 C ATOM 348 C VAL A 22 10.536 2.121 2.530 1.00 0.00 C ATOM 349 O VAL A 22 11.664 2.437 2.859 1.00 0.00 O ATOM 350 CB VAL A 22 8.456 3.469 3.059 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.105 3.813 4.403 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.608 4.657 2.594 1.00 0.00 C ATOM 0 H VAL A 22 7.789 2.564 0.937 1.00 0.00 H new ATOM 0 HA VAL A 22 10.115 4.065 1.769 1.00 0.00 H new ATOM 0 HB VAL A 22 7.827 2.587 3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.329 4.022 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.708 2.971 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.740 4.691 4.286 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.840 4.869 3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.245 5.533 2.471 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.135 4.416 1.642 1.00 0.00 H new ATOM 362 N GLY A 23 10.127 0.874 2.590 1.00 0.00 N ATOM 363 CA GLY A 23 11.043 -0.204 3.071 1.00 0.00 C ATOM 364 C GLY A 23 12.224 -0.342 2.103 1.00 0.00 C ATOM 365 O GLY A 23 13.363 -0.448 2.517 1.00 0.00 O ATOM 0 H GLY A 23 9.194 0.559 2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.405 0.032 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.504 -1.149 3.141 1.00 0.00 H new ATOM 369 N ILE A 24 11.961 -0.331 0.817 1.00 0.00 N ATOM 370 CA ILE A 24 13.071 -0.449 -0.180 1.00 0.00 C ATOM 371 C ILE A 24 13.984 0.782 -0.089 1.00 0.00 C ATOM 372 O ILE A 24 15.182 0.677 -0.253 1.00 0.00 O ATOM 373 CB ILE A 24 12.386 -0.530 -1.553 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.743 -1.913 -1.718 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.417 -0.317 -2.666 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.787 -1.899 -2.915 1.00 0.00 C ATOM 0 H ILE A 24 11.027 -0.246 0.416 1.00 0.00 H new ATOM 0 HA ILE A 24 13.697 -1.323 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 24 11.622 0.245 -1.618 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.515 -2.668 -1.866 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.202 -2.184 -0.811 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.923 -0.376 -3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.877 0.664 -2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.185 -1.088 -2.603 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.332 -2.883 -3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.007 -1.156 -2.749 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.341 -1.648 -3.820 1.00 0.00 H new ATOM 388 N TYR A 25 13.436 1.942 0.196 1.00 0.00 N ATOM 389 CA TYR A 25 14.297 3.160 0.321 1.00 0.00 C ATOM 390 C TYR A 25 15.277 2.977 1.488 1.00 0.00 C ATOM 391 O TYR A 25 16.362 3.525 1.490 1.00 0.00 O ATOM 392 CB TYR A 25 13.345 4.325 0.593 1.00 0.00 C ATOM 393 CG TYR A 25 14.043 5.620 0.255 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.793 6.287 1.232 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.941 6.155 -1.035 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.440 7.487 0.920 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.587 7.358 -1.346 1.00 0.00 C ATOM 398 CZ TYR A 25 15.336 8.024 -0.370 1.00 0.00 C ATOM 399 OH TYR A 25 15.973 9.208 -0.677 1.00 0.00 O ATOM 0 H TYR A 25 12.439 2.096 0.346 1.00 0.00 H new ATOM 0 HA TYR A 25 14.886 3.340 -0.579 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.440 4.218 -0.004 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.039 4.324 1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.872 5.874 2.227 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.365 5.640 -1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.020 8.000 1.673 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.507 7.772 -2.340 1.00 0.00 H new ATOM 0 HH TYR A 25 15.800 9.439 -1.613 1.00 0.00 H new ATOM 409 N LEU A 26 14.909 2.184 2.467 1.00 0.00 N ATOM 410 CA LEU A 26 15.828 1.930 3.616 1.00 0.00 C ATOM 411 C LEU A 26 16.880 0.886 3.206 1.00 0.00 C ATOM 412 O LEU A 26 17.911 0.755 3.835 1.00 0.00 O ATOM 413 CB LEU A 26 14.936 1.387 4.736 1.00 0.00 C ATOM 414 CG LEU A 26 14.145 2.537 5.366 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.771 2.031 5.807 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.906 3.070 6.583 1.00 0.00 C ATOM 0 H LEU A 26 14.011 1.703 2.517 1.00 0.00 H new ATOM 0 HA LEU A 26 16.362 2.826 3.932 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.252 0.637 4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.545 0.894 5.493 1.00 0.00 H new ATOM 0 HG LEU A 26 14.020 3.336 4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.208 2.850 6.255 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.229 1.649 4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.895 1.233 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.345 3.889 7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.030 2.270 7.313 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.886 3.431 6.270 1.00 0.00 H new ATOM 428 N LEU A 27 16.621 0.149 2.144 1.00 0.00 N ATOM 429 CA LEU A 27 17.594 -0.881 1.670 1.00 0.00 C ATOM 430 C LEU A 27 17.644 -0.908 0.128 1.00 0.00 C ATOM 431 O LEU A 27 17.444 -1.947 -0.474 1.00 0.00 O ATOM 432 CB LEU A 27 17.040 -2.203 2.210 1.00 0.00 C ATOM 433 CG LEU A 27 18.179 -3.218 2.348 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.808 -3.098 3.738 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.628 -4.634 2.160 1.00 0.00 C ATOM 0 H LEU A 27 15.770 0.222 1.586 1.00 0.00 H new ATOM 0 HA LEU A 27 18.610 -0.683 2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.564 -2.042 3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.274 -2.590 1.538 1.00 0.00 H new ATOM 0 HG LEU A 27 18.935 -3.017 1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.618 -3.821 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.202 -2.091 3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.052 -3.297 4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.439 -5.356 2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.871 -4.833 2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.182 -4.722 1.169 1.00 0.00 H new ATOM 447 N PRO A 28 17.904 0.237 -0.473 1.00 0.00 N ATOM 448 CA PRO A 28 17.973 0.331 -1.946 1.00 0.00 C ATOM 449 C PRO A 28 19.407 0.099 -2.453 1.00 0.00 C ATOM 450 O PRO A 28 19.617 -0.239 -3.603 1.00 0.00 O ATOM 451 CB PRO A 28 17.512 1.761 -2.216 1.00 0.00 C ATOM 452 CG PRO A 28 17.793 2.533 -0.952 1.00 0.00 C ATOM 453 CD PRO A 28 18.152 1.545 0.139 1.00 0.00 C ATOM 0 HA PRO A 28 17.367 -0.419 -2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.047 2.190 -3.063 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.451 1.789 -2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.610 3.237 -1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.920 3.118 -0.662 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.192 1.651 0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.539 1.692 1.028 1.00 0.00 H new