USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.55 K(o=-0.55,f=-1.1) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.479 -3.276 -2.701 1.00 0.00 N ATOM 290 CA LEU A 20 -3.876 -2.862 -3.961 1.00 0.00 C ATOM 291 C LEU A 20 -2.866 -1.747 -3.719 1.00 0.00 C ATOM 292 O LEU A 20 -1.874 -1.622 -4.438 1.00 0.00 O ATOM 293 CB LEU A 20 -4.950 -2.399 -4.948 1.00 0.00 C ATOM 294 CG LEU A 20 -4.738 -2.859 -6.393 1.00 0.00 C ATOM 295 CD1 LEU A 20 -6.052 -3.306 -7.013 1.00 0.00 C ATOM 296 CD2 LEU A 20 -4.108 -1.749 -7.219 1.00 0.00 C ATOM 0 HA LEU A 20 -3.359 -3.719 -4.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.919 -2.762 -4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.993 -1.310 -4.931 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.058 -3.711 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.879 -3.629 -8.040 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.463 -4.135 -6.437 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.758 -2.475 -7.008 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.965 -2.094 -8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.763 -0.878 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.144 -1.478 -6.789 1.00 0.00 H new ATOM 308 N ARG A 21 -3.118 -0.950 -2.685 1.00 0.00 N ATOM 309 CA ARG A 21 -2.230 0.140 -2.328 1.00 0.00 C ATOM 310 C ARG A 21 -1.051 -0.385 -1.527 1.00 0.00 C ATOM 311 O ARG A 21 0.066 0.118 -1.637 1.00 0.00 O ATOM 312 CB ARG A 21 -2.981 1.208 -1.531 1.00 0.00 C ATOM 313 CG ARG A 21 -2.116 2.393 -1.135 1.00 0.00 C ATOM 314 CD ARG A 21 -2.957 3.623 -0.836 1.00 0.00 C ATOM 315 NE ARG A 21 -3.709 3.482 0.409 1.00 0.00 N ATOM 316 CZ ARG A 21 -4.236 4.507 1.074 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.098 5.746 0.618 1.00 0.00 N ATOM 318 NH2 ARG A 21 -4.905 4.292 2.200 1.00 0.00 N ATOM 0 H ARG A 21 -3.934 -1.043 -2.081 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.856 0.596 -3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.823 1.566 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.394 0.754 -0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.523 2.135 -0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.415 2.617 -1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.310 4.498 -0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.649 3.798 -1.660 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.837 2.545 0.790 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.585 5.917 -0.247 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.505 6.527 1.133 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.015 3.342 2.555 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.309 5.077 2.711 1.00 0.00 H new ATOM 332 N ASP A 22 -1.308 -1.414 -0.729 1.00 0.00 N ATOM 333 CA ASP A 22 -0.264 -2.023 0.079 1.00 0.00 C ATOM 334 C ASP A 22 0.744 -2.723 -0.815 1.00 0.00 C ATOM 335 O ASP A 22 1.932 -2.790 -0.501 1.00 0.00 O ATOM 336 CB ASP A 22 -0.860 -3.009 1.084 1.00 0.00 C ATOM 337 CG ASP A 22 -1.927 -2.374 1.955 1.00 0.00 C ATOM 338 OD1 ASP A 22 -1.822 -1.160 2.231 1.00 0.00 O ATOM 339 OD2 ASP A 22 -2.867 -3.091 2.359 1.00 0.00 O ATOM 0 H ASP A 22 -2.228 -1.842 -0.625 1.00 0.00 H new ATOM 0 HA ASP A 22 0.244 -1.236 0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.289 -3.855 0.548 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.065 -3.403 1.717 1.00 0.00 H new ATOM 344 N TYR A 23 0.263 -3.219 -1.947 1.00 0.00 N ATOM 345 CA TYR A 23 1.126 -3.888 -2.908 1.00 0.00 C ATOM 346 C TYR A 23 2.212 -2.928 -3.361 1.00 0.00 C ATOM 347 O TYR A 23 3.348 -3.324 -3.622 1.00 0.00 O ATOM 348 CB TYR A 23 0.316 -4.380 -4.109 1.00 0.00 C ATOM 349 CG TYR A 23 0.744 -5.737 -4.622 1.00 0.00 C ATOM 350 CD1 TYR A 23 2.080 -6.118 -4.618 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.192 -6.641 -5.111 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.472 -7.358 -5.087 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.191 -7.881 -5.583 1.00 0.00 C ATOM 354 CZ TYR A 23 1.524 -8.235 -5.568 1.00 0.00 C ATOM 355 OH TYR A 23 1.909 -9.471 -6.035 1.00 0.00 O ATOM 0 H TYR A 23 -0.718 -3.170 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 23 1.585 -4.755 -2.432 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.737 -4.423 -3.832 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.404 -3.653 -4.916 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.826 -5.433 -4.242 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.237 -6.369 -5.122 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.515 -7.638 -5.076 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.549 -8.570 -5.962 1.00 0.00 H new ATOM 0 HH TYR A 23 1.120 -9.967 -6.337 1.00 0.00 H new ATOM 365 N LEU A 24 1.848 -1.654 -3.425 1.00 0.00 N ATOM 366 CA LEU A 24 2.778 -0.612 -3.815 1.00 0.00 C ATOM 367 C LEU A 24 3.710 -0.279 -2.657 1.00 0.00 C ATOM 368 O LEU A 24 4.852 0.130 -2.860 1.00 0.00 O ATOM 369 CB LEU A 24 2.023 0.642 -4.263 1.00 0.00 C ATOM 370 CG LEU A 24 2.719 1.462 -5.351 1.00 0.00 C ATOM 371 CD1 LEU A 24 2.782 0.676 -6.652 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.999 2.785 -5.561 1.00 0.00 C ATOM 0 H LEU A 24 0.909 -1.320 -3.210 1.00 0.00 H new ATOM 0 HA LEU A 24 3.373 -0.975 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.039 0.345 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.862 1.281 -3.395 1.00 0.00 H new ATOM 0 HG LEU A 24 3.738 1.672 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.280 1.274 -7.415 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.340 -0.247 -6.493 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.771 0.436 -6.982 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.507 3.356 -6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.970 2.595 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.004 3.354 -4.631 1.00 0.00 H new ATOM 384 N ARG A 25 3.210 -0.470 -1.440 1.00 0.00 N ATOM 385 CA ARG A 25 3.992 -0.202 -0.244 1.00 0.00 C ATOM 386 C ARG A 25 5.026 -1.298 -0.019 1.00 0.00 C ATOM 387 O ARG A 25 6.085 -1.061 0.562 1.00 0.00 O ATOM 388 CB ARG A 25 3.078 -0.085 0.978 1.00 0.00 C ATOM 389 CG ARG A 25 2.471 1.298 1.153 1.00 0.00 C ATOM 390 CD ARG A 25 3.518 2.316 1.577 1.00 0.00 C ATOM 391 NE ARG A 25 3.103 3.684 1.277 1.00 0.00 N ATOM 392 CZ ARG A 25 3.046 4.187 0.045 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.373 3.439 -1.001 1.00 0.00 N ATOM 394 NH2 ARG A 25 2.657 5.442 -0.141 1.00 0.00 N ATOM 0 H ARG A 25 2.265 -0.810 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 25 4.514 0.744 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.275 -0.817 0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.647 -0.339 1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.011 1.616 0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.678 1.257 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.705 2.220 2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.458 2.102 1.069 1.00 0.00 H new ATOM 0 HE ARG A 25 2.842 4.289 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.670 2.473 -0.864 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.327 3.830 -1.942 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.402 6.021 0.659 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.613 5.828 -1.084 1.00 0.00 H new ATOM 408 N GLN A 26 4.709 -2.498 -0.486 1.00 0.00 N ATOM 409 CA GLN A 26 5.601 -3.637 -0.345 1.00 0.00 C ATOM 410 C GLN A 26 6.376 -3.896 -1.632 1.00 0.00 C ATOM 411 O GLN A 26 7.392 -4.592 -1.625 1.00 0.00 O ATOM 412 CB GLN A 26 4.812 -4.886 0.053 1.00 0.00 C ATOM 413 CG GLN A 26 4.409 -4.909 1.519 1.00 0.00 C ATOM 414 CD GLN A 26 5.590 -4.721 2.450 1.00 0.00 C ATOM 415 OE1 GLN A 26 6.601 -5.415 2.338 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.467 -3.780 3.378 1.00 0.00 N ATOM 0 H GLN A 26 3.835 -2.707 -0.968 1.00 0.00 H new ATOM 0 HA GLN A 26 6.318 -3.403 0.442 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.915 -4.951 -0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.412 -5.769 -0.164 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.677 -4.123 1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.921 -5.858 1.743 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.611 -3.228 3.435 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.229 -3.609 4.035 1.00 0.00 H new ATOM 425 N ILE A 27 5.897 -3.329 -2.738 1.00 0.00 N ATOM 426 CA ILE A 27 6.556 -3.500 -4.029 1.00 0.00 C ATOM 427 C ILE A 27 8.053 -3.231 -3.909 1.00 0.00 C ATOM 428 O ILE A 27 8.877 -3.953 -4.471 1.00 0.00 O ATOM 429 CB ILE A 27 5.932 -2.571 -5.100 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.795 -3.313 -6.430 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.747 -1.293 -5.284 1.00 0.00 C ATOM 432 CD1 ILE A 27 7.123 -3.703 -7.043 1.00 0.00 C ATOM 0 H ILE A 27 5.058 -2.750 -2.765 1.00 0.00 H new ATOM 0 HA ILE A 27 6.409 -4.533 -4.343 1.00 0.00 H new ATOM 0 HB ILE A 27 4.941 -2.281 -4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.197 -4.211 -6.276 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.250 -2.684 -7.134 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.277 -0.668 -6.043 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.788 -0.749 -4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.758 -1.549 -5.600 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.950 -4.225 -7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.715 -2.807 -7.229 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.662 -4.358 -6.358 1.00 0.00 H new ATOM 444 N ASN A 28 8.388 -2.183 -3.167 1.00 0.00 N ATOM 445 CA ASN A 28 9.776 -1.806 -2.960 1.00 0.00 C ATOM 446 C ASN A 28 10.447 -2.729 -1.952 1.00 0.00 C ATOM 447 O ASN A 28 11.653 -2.960 -2.018 1.00 0.00 O ATOM 448 CB ASN A 28 9.873 -0.354 -2.491 1.00 0.00 C ATOM 449 CG ASN A 28 11.097 0.351 -3.041 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.003 1.144 -3.977 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.256 0.064 -2.458 1.00 0.00 N ATOM 0 H ASN A 28 7.713 -1.579 -2.698 1.00 0.00 H new ATOM 0 HA ASN A 28 10.296 -1.903 -3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.977 0.185 -2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.901 -0.328 -1.402 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.115 0.508 -2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.287 -0.600 -1.684 1.00 0.00 H new ATOM 458 N GLU A 29 9.660 -3.269 -1.021 1.00 0.00 N ATOM 459 CA GLU A 29 10.198 -4.174 -0.020 1.00 0.00 C ATOM 460 C GLU A 29 10.106 -5.618 -0.492 1.00 0.00 C ATOM 461 O GLU A 29 10.053 -6.552 0.307 1.00 0.00 O ATOM 462 CB GLU A 29 9.476 -3.997 1.318 1.00 0.00 C ATOM 463 CG GLU A 29 10.414 -3.919 2.512 1.00 0.00 C ATOM 464 CD GLU A 29 10.903 -2.510 2.778 1.00 0.00 C ATOM 465 OE1 GLU A 29 11.796 -2.042 2.042 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.392 -1.872 3.723 1.00 0.00 O ATOM 0 H GLU A 29 8.658 -3.094 -0.944 1.00 0.00 H new ATOM 0 HA GLU A 29 11.250 -3.929 0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.875 -3.089 1.279 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.787 -4.829 1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.901 -4.295 3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.271 -4.570 2.339 1.00 0.00 H new ATOM 473 N TYR A 30 10.114 -5.777 -1.804 1.00 0.00 N ATOM 474 CA TYR A 30 10.060 -7.078 -2.435 1.00 0.00 C ATOM 475 C TYR A 30 11.200 -7.204 -3.432 1.00 0.00 C ATOM 476 O TYR A 30 11.792 -8.272 -3.591 1.00 0.00 O ATOM 477 CB TYR A 30 8.713 -7.289 -3.131 1.00 0.00 C ATOM 478 CG TYR A 30 8.033 -8.587 -2.754 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.585 -8.807 -1.457 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.839 -9.591 -3.694 1.00 0.00 C ATOM 481 CE1 TYR A 30 6.964 -9.991 -1.108 1.00 0.00 C ATOM 482 CE2 TYR A 30 7.218 -10.778 -3.353 1.00 0.00 C ATOM 483 CZ TYR A 30 6.783 -10.973 -2.057 1.00 0.00 C ATOM 484 OH TYR A 30 6.164 -12.154 -1.714 1.00 0.00 O ATOM 0 H TYR A 30 10.159 -5.000 -2.463 1.00 0.00 H new ATOM 0 HA TYR A 30 10.165 -7.847 -1.670 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.052 -6.458 -2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.864 -7.268 -4.210 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.725 -8.040 -0.710 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.179 -9.442 -4.708 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.622 -10.146 -0.095 1.00 0.00 H new ATOM 0 HE2 TYR A 30 7.074 -11.548 -4.096 1.00 0.00 H new ATOM 0 HH TYR A 30 6.115 -12.738 -2.500 1.00 0.00 H new ATOM 494 N PHE A 31 11.513 -6.092 -4.084 1.00 0.00 N ATOM 495 CA PHE A 31 12.590 -6.047 -5.050 1.00 0.00 C ATOM 496 C PHE A 31 13.899 -5.652 -4.372 1.00 0.00 C ATOM 497 O PHE A 31 14.979 -5.889 -4.908 1.00 0.00 O ATOM 498 CB PHE A 31 12.261 -5.059 -6.171 1.00 0.00 C ATOM 499 CG PHE A 31 11.273 -5.591 -7.169 1.00 0.00 C ATOM 500 CD1 PHE A 31 9.975 -5.891 -6.786 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.642 -5.790 -8.491 1.00 0.00 C ATOM 502 CE1 PHE A 31 9.063 -6.379 -7.702 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.733 -6.279 -9.410 1.00 0.00 C ATOM 504 CZ PHE A 31 9.443 -6.574 -9.017 1.00 0.00 C ATOM 0 H PHE A 31 11.028 -5.204 -3.956 1.00 0.00 H new ATOM 0 HA PHE A 31 12.705 -7.041 -5.481 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.865 -4.143 -5.732 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.181 -4.791 -6.690 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.673 -5.742 -5.760 1.00 0.00 H new ATOM 0 HD2 PHE A 31 12.649 -5.561 -8.805 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.054 -6.608 -7.391 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.032 -6.430 -10.437 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.732 -6.956 -9.735 1.00 0.00 H new