USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -5.090 0.758 3.027 1.00 0.00 N ATOM 267 CA TYR A 20 -5.778 0.026 1.960 1.00 0.00 C ATOM 268 C TYR A 20 -4.925 -1.120 1.411 1.00 0.00 C ATOM 269 O TYR A 20 -5.290 -2.291 1.500 1.00 0.00 O ATOM 270 CB TYR A 20 -6.155 1.013 0.853 1.00 0.00 C ATOM 271 CG TYR A 20 -6.876 0.398 -0.330 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.245 0.079 -0.223 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.184 0.131 -1.527 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.913 -0.501 -1.315 1.00 0.00 C ATOM 275 CE2 TYR A 20 -6.849 -0.455 -2.621 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.222 -0.782 -2.508 1.00 0.00 C ATOM 277 OH TYR A 20 -8.872 -1.406 -3.528 1.00 0.00 O ATOM 0 HA TYR A 20 -6.679 -0.431 2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.786 1.792 1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.248 1.499 0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.778 0.280 0.694 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.136 0.378 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.965 -0.733 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.316 -0.654 -3.539 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.258 -1.527 -4.282 1.00 0.00 H new ATOM 287 N ALA A 21 -3.754 -0.782 0.875 1.00 0.00 N ATOM 288 CA ALA A 21 -2.776 -1.719 0.344 1.00 0.00 C ATOM 289 C ALA A 21 -2.383 -2.762 1.400 1.00 0.00 C ATOM 290 O ALA A 21 -2.198 -3.917 1.032 1.00 0.00 O ATOM 291 CB ALA A 21 -1.555 -0.955 -0.174 1.00 0.00 C ATOM 0 H ALA A 21 -3.453 0.189 0.797 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.221 -2.261 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.825 -1.661 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.863 -0.269 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.106 -0.390 0.643 1.00 0.00 H new ATOM 297 N ALA A 22 -2.297 -2.381 2.686 1.00 0.00 N ATOM 298 CA ALA A 22 -2.009 -3.284 3.799 1.00 0.00 C ATOM 299 C ALA A 22 -3.188 -4.197 4.110 1.00 0.00 C ATOM 300 O ALA A 22 -2.974 -5.397 4.203 1.00 0.00 O ATOM 301 CB ALA A 22 -1.614 -2.529 5.068 1.00 0.00 C ATOM 0 H ALA A 22 -2.430 -1.414 2.981 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.164 -3.892 3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.410 -3.242 5.867 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.721 -1.935 4.875 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.429 -1.871 5.369 1.00 0.00 H new ATOM 307 N ASP A 23 -4.417 -3.678 4.251 1.00 0.00 N ATOM 308 CA ASP A 23 -5.649 -4.455 4.409 1.00 0.00 C ATOM 309 C ASP A 23 -5.729 -5.498 3.301 1.00 0.00 C ATOM 310 O ASP A 23 -5.949 -6.675 3.593 1.00 0.00 O ATOM 311 CB ASP A 23 -6.892 -3.542 4.380 1.00 0.00 C ATOM 312 CG ASP A 23 -7.453 -3.275 5.786 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.898 -4.257 6.421 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.430 -2.106 6.225 1.00 0.00 O ATOM 0 H ASP A 23 -4.583 -2.672 4.258 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.629 -4.952 5.379 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.633 -2.594 3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.664 -4.003 3.765 1.00 0.00 H new ATOM 319 N LEU A 24 -5.482 -5.092 2.050 1.00 0.00 N ATOM 320 CA LEU A 24 -5.488 -6.014 0.921 1.00 0.00 C ATOM 321 C LEU A 24 -4.325 -7.009 1.012 1.00 0.00 C ATOM 322 O LEU A 24 -4.557 -8.201 0.840 1.00 0.00 O ATOM 323 CB LEU A 24 -5.517 -5.245 -0.413 1.00 0.00 C ATOM 324 CG LEU A 24 -6.753 -4.337 -0.635 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.026 -4.205 -2.131 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.048 -4.811 0.033 1.00 0.00 C ATOM 0 H LEU A 24 -5.275 -4.125 1.799 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.402 -6.607 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.620 -4.629 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.467 -5.966 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.488 -3.390 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.895 -3.566 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.159 -3.763 -2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.219 -5.191 -2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.849 -4.105 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.317 -5.795 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.900 -4.871 1.111 1.00 0.00 H new ATOM 338 N ARG A 25 -3.106 -6.567 1.357 1.00 0.00 N ATOM 339 CA ARG A 25 -1.953 -7.442 1.625 1.00 0.00 C ATOM 340 C ARG A 25 -2.182 -8.429 2.763 1.00 0.00 C ATOM 341 O ARG A 25 -1.666 -9.542 2.698 1.00 0.00 O ATOM 342 CB ARG A 25 -0.697 -6.588 1.915 1.00 0.00 C ATOM 343 CG ARG A 25 0.279 -6.554 0.730 1.00 0.00 C ATOM 344 CD ARG A 25 1.470 -7.473 1.030 1.00 0.00 C ATOM 345 NE ARG A 25 2.216 -7.852 -0.179 1.00 0.00 N ATOM 346 CZ ARG A 25 3.065 -8.870 -0.283 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.363 -9.633 0.746 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.621 -9.143 -1.436 1.00 0.00 N ATOM 0 H ARG A 25 -2.890 -5.575 1.459 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.808 -8.039 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.002 -5.570 2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.185 -6.986 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.225 -6.878 -0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.625 -5.535 0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.144 -6.972 1.725 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.111 -8.374 1.528 1.00 0.00 H new ATOM 0 HE ARG A 25 2.069 -7.283 -1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.939 -9.451 1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.018 -10.407 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.403 -8.575 -2.255 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.272 -9.924 -1.516 1.00 0.00 H new ATOM 362 N HIS A 26 -2.936 -8.044 3.790 1.00 0.00 N ATOM 363 CA HIS A 26 -3.287 -8.863 4.945 1.00 0.00 C ATOM 364 C HIS A 26 -4.353 -9.885 4.560 1.00 0.00 C ATOM 365 O HIS A 26 -4.143 -11.084 4.746 1.00 0.00 O ATOM 366 CB HIS A 26 -3.751 -7.962 6.097 1.00 0.00 C ATOM 367 CG HIS A 26 -3.746 -8.675 7.419 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.628 -8.967 8.166 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.833 -9.166 8.088 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.035 -9.633 9.263 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.367 -9.776 9.260 1.00 0.00 N ATOM 0 H HIS A 26 -3.337 -7.108 3.841 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.410 -9.415 5.283 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.102 -7.089 6.156 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.757 -7.598 5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.863 -9.096 7.771 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.379 -10.001 10.038 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.932 -10.239 9.972 1.00 0.00 H new ATOM 378 N TYR A 27 -5.463 -9.425 3.962 1.00 0.00 N ATOM 379 CA TYR A 27 -6.500 -10.276 3.396 1.00 0.00 C ATOM 380 C TYR A 27 -5.920 -11.317 2.453 1.00 0.00 C ATOM 381 O TYR A 27 -6.184 -12.494 2.641 1.00 0.00 O ATOM 382 CB TYR A 27 -7.567 -9.464 2.646 1.00 0.00 C ATOM 383 CG TYR A 27 -8.912 -9.457 3.330 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.654 -10.651 3.406 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.428 -8.267 3.874 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.915 -10.656 4.023 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.688 -8.268 4.498 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.427 -9.465 4.577 1.00 0.00 C ATOM 389 OH TYR A 27 -12.628 -9.489 5.224 1.00 0.00 O ATOM 0 H TYR A 27 -5.661 -8.429 3.861 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.969 -10.779 4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.219 -8.437 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.682 -9.871 1.641 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.253 -11.563 2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.857 -7.353 3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.491 -11.569 4.073 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.088 -7.355 4.915 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.842 -8.590 5.550 1.00 0.00 H new ATOM 399 N ILE A 28 -5.118 -10.907 1.458 1.00 0.00 N ATOM 400 CA ILE A 28 -4.496 -11.850 0.530 1.00 0.00 C ATOM 401 C ILE A 28 -3.652 -12.870 1.283 1.00 0.00 C ATOM 402 O ILE A 28 -3.772 -14.053 1.000 1.00 0.00 O ATOM 403 CB ILE A 28 -3.708 -11.110 -0.575 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.164 -11.577 -1.971 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.172 -11.177 -0.450 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.743 -10.600 -3.078 1.00 0.00 C ATOM 0 H ILE A 28 -4.888 -9.929 1.280 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.281 -12.408 0.020 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.951 -10.057 -0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.743 -12.561 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.248 -11.686 -1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.716 -10.627 -1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.864 -10.734 0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.849 -12.217 -0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.087 -10.973 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.186 -9.622 -2.888 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.657 -10.510 -3.090 1.00 0.00 H new