USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 21 SER OG : rot 52:sc= 0.365 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.364 K(o=-0.36,f=-1.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.604 -0.692 10.527 1.00 44.41 N ATOM 334 CA GLU A 20 1.336 -1.347 10.821 1.00 74.42 C ATOM 335 C GLU A 20 1.509 -2.862 10.891 1.00 44.14 C ATOM 336 O GLU A 20 2.508 -3.405 10.418 1.00 31.34 O ATOM 337 CB GLU A 20 0.294 -0.991 9.758 1.00 33.13 C ATOM 338 CG GLU A 20 -0.471 0.286 10.061 1.00 53.45 C ATOM 339 CD GLU A 20 -1.148 0.254 11.417 1.00 4.44 C ATOM 340 OE1 GLU A 20 -2.256 -0.312 11.514 1.00 73.54 O ATOM 341 OE2 GLU A 20 -0.569 0.796 12.382 1.00 21.23 O ATOM 0 HA GLU A 20 0.990 -0.993 11.792 1.00 74.42 H new ATOM 0 HB2 GLU A 20 0.792 -0.887 8.794 1.00 33.13 H new ATOM 0 HB3 GLU A 20 -0.413 -1.815 9.664 1.00 33.13 H new ATOM 0 HG2 GLU A 20 0.214 1.133 10.021 1.00 53.45 H new ATOM 0 HG3 GLU A 20 -1.222 0.447 9.288 1.00 53.45 H new ATOM 348 N SER A 21 0.530 -3.537 11.484 1.00 61.23 N ATOM 349 CA SER A 21 0.576 -4.988 11.620 1.00 71.40 C ATOM 350 C SER A 21 -0.817 -5.554 11.882 1.00 2.51 C ATOM 351 O SER A 21 -1.126 -6.028 12.975 1.00 35.21 O ATOM 352 CB SER A 21 1.522 -5.386 12.755 1.00 52.41 C ATOM 353 OG SER A 21 1.125 -4.795 13.980 1.00 14.12 O ATOM 0 H SER A 21 -0.305 -3.103 11.878 1.00 61.23 H new ATOM 0 HA SER A 21 0.948 -5.404 10.684 1.00 71.40 H new ATOM 0 HB2 SER A 21 1.535 -6.471 12.858 1.00 52.41 H new ATOM 0 HB3 SER A 21 2.538 -5.077 12.511 1.00 52.41 H new ATOM 0 HG SER A 21 0.179 -4.991 14.146 1.00 14.12 H new ATOM 359 N PRO A 22 -1.678 -5.502 10.855 1.00 12.13 N ATOM 360 CA PRO A 22 -3.052 -6.004 10.949 1.00 72.33 C ATOM 361 C PRO A 22 -3.108 -7.525 11.047 1.00 50.04 C ATOM 362 O PRO A 22 -3.576 -8.200 10.128 1.00 2.23 O ATOM 363 CB PRO A 22 -3.693 -5.529 9.643 1.00 53.34 C ATOM 364 CG PRO A 22 -2.555 -5.380 8.694 1.00 65.44 C ATOM 365 CD PRO A 22 -1.377 -4.950 9.524 1.00 51.32 C ATOM 0 HA PRO A 22 -3.558 -5.643 11.844 1.00 72.33 H new ATOM 0 HB2 PRO A 22 -4.423 -6.250 9.275 1.00 53.34 H new ATOM 0 HB3 PRO A 22 -4.219 -4.585 9.781 1.00 53.34 H new ATOM 0 HG2 PRO A 22 -2.349 -6.320 8.181 1.00 65.44 H new ATOM 0 HG3 PRO A 22 -2.782 -4.641 7.926 1.00 65.44 H new ATOM 0 HD2 PRO A 22 -0.441 -5.344 9.128 1.00 51.32 H new ATOM 0 HD3 PRO A 22 -1.280 -3.865 9.552 1.00 51.32 H new ATOM 373 N LEU A 23 -2.629 -8.059 12.165 1.00 60.14 N ATOM 374 CA LEU A 23 -2.625 -9.501 12.383 1.00 61.51 C ATOM 375 C LEU A 23 -3.733 -9.909 13.349 1.00 60.24 C ATOM 376 O LEU A 23 -4.648 -10.647 12.983 1.00 22.44 O ATOM 377 CB LEU A 23 -1.268 -9.951 12.927 1.00 43.01 C ATOM 378 CG LEU A 23 -0.151 -10.113 11.895 1.00 51.32 C ATOM 379 CD1 LEU A 23 -0.554 -11.117 10.826 1.00 44.32 C ATOM 380 CD2 LEU A 23 0.192 -8.770 11.266 1.00 64.21 C ATOM 0 H LEU A 23 -2.238 -7.515 12.934 1.00 60.14 H new ATOM 0 HA LEU A 23 -2.805 -9.989 11.425 1.00 61.51 H new ATOM 0 HB2 LEU A 23 -0.942 -9.229 13.676 1.00 43.01 H new ATOM 0 HB3 LEU A 23 -1.402 -10.903 13.440 1.00 43.01 H new ATOM 0 HG LEU A 23 0.736 -10.491 12.403 1.00 51.32 H new ATOM 0 HD11 LEU A 23 0.253 -11.219 10.100 1.00 44.32 H new ATOM 0 HD12 LEU A 23 -0.750 -12.084 11.290 1.00 44.32 H new ATOM 0 HD13 LEU A 23 -1.455 -10.768 10.320 1.00 44.32 H new ATOM 0 HD21 LEU A 23 0.989 -8.904 10.534 1.00 64.21 H new ATOM 0 HD22 LEU A 23 -0.690 -8.364 10.772 1.00 64.21 H new ATOM 0 HD23 LEU A 23 0.524 -8.079 12.041 1.00 64.21 H new ATOM 392 N SER A 24 -3.645 -9.422 14.582 1.00 0.40 N ATOM 393 CA SER A 24 -4.639 -9.736 15.601 1.00 32.52 C ATOM 394 C SER A 24 -5.698 -8.641 15.684 1.00 5.35 C ATOM 395 O SER A 24 -6.208 -8.336 16.762 1.00 21.04 O ATOM 396 CB SER A 24 -3.966 -9.915 16.963 1.00 25.21 C ATOM 397 OG SER A 24 -2.812 -10.731 16.858 1.00 4.01 O ATOM 0 H SER A 24 -2.895 -8.808 14.900 1.00 0.40 H new ATOM 0 HA SER A 24 -5.128 -10.669 15.320 1.00 32.52 H new ATOM 0 HB2 SER A 24 -3.691 -8.941 17.367 1.00 25.21 H new ATOM 0 HB3 SER A 24 -4.670 -10.364 17.664 1.00 25.21 H new ATOM 0 HG SER A 24 -2.399 -10.829 17.741 1.00 4.01 H new ATOM 403 N SER A 25 -6.022 -8.052 14.538 1.00 50.31 N ATOM 404 CA SER A 25 -7.017 -6.987 14.480 1.00 5.12 C ATOM 405 C SER A 25 -8.429 -7.563 14.470 1.00 13.14 C ATOM 406 O SER A 25 -9.302 -7.108 15.210 1.00 30.32 O ATOM 407 CB SER A 25 -6.797 -6.122 13.237 1.00 34.32 C ATOM 408 OG SER A 25 -7.595 -4.952 13.283 1.00 3.31 O ATOM 0 H SER A 25 -5.610 -8.294 13.637 1.00 50.31 H new ATOM 0 HA SER A 25 -6.903 -6.367 15.370 1.00 5.12 H new ATOM 0 HB2 SER A 25 -5.745 -5.846 13.164 1.00 34.32 H new ATOM 0 HB3 SER A 25 -7.039 -6.696 12.343 1.00 34.32 H new ATOM 0 HG SER A 25 -7.435 -4.415 12.479 1.00 3.31 H new ATOM 414 N ASP A 26 -8.646 -8.566 13.627 1.00 53.00 N ATOM 415 CA ASP A 26 -9.952 -9.206 13.520 1.00 32.21 C ATOM 416 C ASP A 26 -10.159 -10.210 14.650 1.00 15.32 C ATOM 417 O ASP A 26 -11.291 -10.490 15.045 1.00 1.42 O ATOM 418 CB ASP A 26 -10.092 -9.906 12.168 1.00 65.54 C ATOM 419 CG ASP A 26 -10.337 -8.931 11.033 1.00 31.12 C ATOM 420 OD1 ASP A 26 -11.501 -8.518 10.847 1.00 71.44 O ATOM 421 OD2 ASP A 26 -9.365 -8.580 10.333 1.00 51.25 O ATOM 0 H ASP A 26 -7.934 -8.954 13.008 1.00 53.00 H new ATOM 0 HA ASP A 26 -10.716 -8.432 13.600 1.00 32.21 H new ATOM 0 HB2 ASP A 26 -9.187 -10.478 11.963 1.00 65.54 H new ATOM 0 HB3 ASP A 26 -10.915 -10.619 12.215 1.00 65.54 H new ATOM 426 N ALA A 27 -9.059 -10.749 15.165 1.00 13.44 N ATOM 427 CA ALA A 27 -9.120 -11.720 16.250 1.00 34.14 C ATOM 428 C ALA A 27 -9.811 -11.132 17.476 1.00 2.41 C ATOM 429 O ALA A 27 -10.308 -11.864 18.331 1.00 31.55 O ATOM 430 CB ALA A 27 -7.722 -12.199 16.609 1.00 24.12 C ATOM 0 H ALA A 27 -8.115 -10.529 14.848 1.00 13.44 H new ATOM 0 HA ALA A 27 -9.708 -12.572 15.908 1.00 34.14 H new ATOM 0 HB1 ALA A 27 -7.783 -12.924 17.421 1.00 24.12 H new ATOM 0 HB2 ALA A 27 -7.263 -12.667 15.738 1.00 24.12 H new ATOM 0 HB3 ALA A 27 -7.117 -11.350 16.926 1.00 24.12 H new ATOM 436 N ILE A 28 -9.837 -9.805 17.555 1.00 62.41 N ATOM 437 CA ILE A 28 -10.467 -9.120 18.676 1.00 2.42 C ATOM 438 C ILE A 28 -11.969 -9.381 18.707 1.00 23.42 C ATOM 439 O ILE A 28 -12.600 -9.314 19.762 1.00 21.11 O ATOM 440 CB ILE A 28 -10.223 -7.600 18.616 1.00 70.14 C ATOM 441 CG1 ILE A 28 -8.724 -7.299 18.680 1.00 73.03 C ATOM 442 CG2 ILE A 28 -10.958 -6.900 19.749 1.00 74.14 C ATOM 443 CD1 ILE A 28 -8.382 -5.862 18.356 1.00 53.43 C ATOM 0 H ILE A 28 -9.429 -9.184 16.856 1.00 62.41 H new ATOM 0 HA ILE A 28 -10.013 -9.518 19.584 1.00 2.42 H new ATOM 0 HB ILE A 28 -10.610 -7.222 17.670 1.00 70.14 H new ATOM 0 HG12 ILE A 28 -8.357 -7.535 19.679 1.00 73.03 H new ATOM 0 HG13 ILE A 28 -8.200 -7.954 17.984 1.00 73.03 H new ATOM 0 HG21 ILE A 28 -10.776 -5.827 19.693 1.00 74.14 H new ATOM 0 HG22 ILE A 28 -12.028 -7.091 19.662 1.00 74.14 H new ATOM 0 HG23 ILE A 28 -10.598 -7.280 20.705 1.00 74.14 H new ATOM 0 HD11 ILE A 28 -7.303 -5.721 18.421 1.00 53.43 H new ATOM 0 HD12 ILE A 28 -8.719 -5.627 17.346 1.00 53.43 H new ATOM 0 HD13 ILE A 28 -8.878 -5.201 19.067 1.00 53.43 H new ATOM 455 N PHE A 29 -12.535 -9.682 17.543 1.00 15.04 N ATOM 456 CA PHE A 29 -13.964 -9.955 17.437 1.00 61.34 C ATOM 457 C PHE A 29 -14.240 -11.453 17.530 1.00 65.23 C ATOM 458 O PHE A 29 -15.324 -11.873 17.935 1.00 43.02 O ATOM 459 CB PHE A 29 -14.513 -9.405 16.119 1.00 61.24 C ATOM 460 CG PHE A 29 -16.007 -9.504 16.004 1.00 52.30 C ATOM 461 CD1 PHE A 29 -16.810 -8.409 16.282 1.00 73.31 C ATOM 462 CD2 PHE A 29 -16.609 -10.691 15.619 1.00 41.11 C ATOM 463 CE1 PHE A 29 -18.186 -8.496 16.177 1.00 22.40 C ATOM 464 CE2 PHE A 29 -17.984 -10.784 15.512 1.00 43.21 C ATOM 465 CZ PHE A 29 -18.773 -9.686 15.793 1.00 52.35 C ATOM 0 H PHE A 29 -12.027 -9.743 16.661 1.00 15.04 H new ATOM 0 HA PHE A 29 -14.466 -9.459 18.267 1.00 61.34 H new ATOM 0 HB2 PHE A 29 -14.217 -8.361 16.019 1.00 61.24 H new ATOM 0 HB3 PHE A 29 -14.056 -9.946 15.290 1.00 61.24 H new ATOM 0 HD1 PHE A 29 -16.356 -7.477 16.584 1.00 73.31 H new ATOM 0 HD2 PHE A 29 -15.997 -11.553 15.400 1.00 41.11 H new ATOM 0 HE1 PHE A 29 -18.801 -7.635 16.395 1.00 22.40 H new ATOM 0 HE2 PHE A 29 -18.441 -11.715 15.209 1.00 43.21 H new ATOM 0 HZ PHE A 29 -19.848 -9.758 15.713 1.00 52.35 H new ATOM 475 N LYS A 30 -13.250 -12.255 17.151 1.00 32.21 N ATOM 476 CA LYS A 30 -13.383 -13.707 17.191 1.00 12.35 C ATOM 477 C LYS A 30 -13.059 -14.244 18.582 1.00 72.23 C ATOM 478 O LYS A 30 -13.502 -15.330 18.955 1.00 24.20 O ATOM 479 CB LYS A 30 -12.461 -14.353 16.155 1.00 2.04 C ATOM 480 CG LYS A 30 -11.072 -14.662 16.687 1.00 61.44 C ATOM 481 CD LYS A 30 -10.136 -15.108 15.575 1.00 12.42 C ATOM 482 CE LYS A 30 -8.772 -15.503 16.120 1.00 72.01 C ATOM 483 NZ LYS A 30 -8.741 -16.926 16.558 1.00 70.04 N ATOM 0 H LYS A 30 -12.347 -11.924 16.813 1.00 32.21 H new ATOM 0 HA LYS A 30 -14.417 -13.959 16.955 1.00 12.35 H new ATOM 0 HB2 LYS A 30 -12.918 -15.276 15.799 1.00 2.04 H new ATOM 0 HB3 LYS A 30 -12.372 -13.689 15.295 1.00 2.04 H new ATOM 0 HG2 LYS A 30 -10.663 -13.777 17.175 1.00 61.44 H new ATOM 0 HG3 LYS A 30 -11.137 -15.443 17.445 1.00 61.44 H new ATOM 0 HD2 LYS A 30 -10.576 -15.953 15.045 1.00 12.42 H new ATOM 0 HD3 LYS A 30 -10.020 -14.302 14.850 1.00 12.42 H new ATOM 0 HE2 LYS A 30 -8.014 -15.342 15.353 1.00 72.01 H new ATOM 0 HE3 LYS A 30 -8.516 -14.858 16.961 1.00 72.01 H new ATOM 0 HZ1 LYS A 30 -7.795 -17.156 16.923 1.00 70.04 H new ATOM 0 HZ2 LYS A 30 -9.447 -17.074 17.308 1.00 70.04 H new ATOM 0 HZ3 LYS A 30 -8.960 -17.543 15.750 1.00 70.04 H new ATOM 497 N GLN A 31 -12.286 -13.476 19.343 1.00 73.21 N ATOM 498 CA GLN A 31 -11.905 -13.876 20.692 1.00 23.31 C ATOM 499 C GLN A 31 -13.090 -13.773 21.646 1.00 0.23 C ATOM 500 O GLN A 31 -13.171 -14.505 22.632 1.00 33.05 O ATOM 501 CB GLN A 31 -10.751 -13.008 21.197 1.00 21.21 C ATOM 502 CG GLN A 31 -9.381 -13.510 20.771 1.00 4.22 C ATOM 503 CD GLN A 31 -9.114 -14.933 21.222 1.00 40.44 C ATOM 504 OE1 GLN A 31 -9.676 -15.398 22.213 1.00 14.33 O ATOM 505 NE2 GLN A 31 -8.252 -15.633 20.493 1.00 12.33 N ATOM 0 H GLN A 31 -11.912 -12.574 19.048 1.00 73.21 H new ATOM 0 HA GLN A 31 -11.580 -14.916 20.657 1.00 23.31 H new ATOM 0 HB2 GLN A 31 -10.886 -11.990 20.831 1.00 21.21 H new ATOM 0 HB3 GLN A 31 -10.790 -12.963 22.285 1.00 21.21 H new ATOM 0 HG2 GLN A 31 -9.300 -13.456 19.685 1.00 4.22 H new ATOM 0 HG3 GLN A 31 -8.614 -12.853 21.181 1.00 4.22 H new ATOM 0 HE21 GLN A 31 -7.809 -15.207 19.679 1.00 12.33 H new ATOM 0 HE22 GLN A 31 -8.033 -16.596 20.747 1.00 12.33 H new ATOM 514 N SER A 32 -14.007 -12.859 21.346 1.00 1.53 N ATOM 515 CA SER A 32 -15.186 -12.656 22.180 1.00 71.31 C ATOM 516 C SER A 32 -16.164 -13.817 22.028 1.00 74.01 C ATOM 517 O SER A 32 -16.728 -14.302 23.010 1.00 64.23 O ATOM 518 CB SER A 32 -15.877 -11.341 21.813 1.00 25.21 C ATOM 519 OG SER A 32 -17.084 -11.180 22.537 1.00 1.22 O ATOM 0 H SER A 32 -13.956 -12.247 20.531 1.00 1.53 H new ATOM 0 HA SER A 32 -14.862 -12.609 23.220 1.00 71.31 H new ATOM 0 HB2 SER A 32 -15.210 -10.505 22.022 1.00 25.21 H new ATOM 0 HB3 SER A 32 -16.086 -11.322 20.743 1.00 25.21 H new ATOM 0 HG SER A 32 -17.505 -10.332 22.286 1.00 1.22 H new ATOM 525 N HIS A 33 -16.362 -14.258 20.789 1.00 0.05 N ATOM 526 CA HIS A 33 -17.272 -15.362 20.507 1.00 22.52 C ATOM 527 C HIS A 33 -16.729 -16.671 21.073 1.00 33.41 C ATOM 528 O HIS A 33 -17.470 -17.457 21.664 1.00 34.44 O ATOM 529 CB HIS A 33 -17.492 -15.497 19.000 1.00 31.22 C ATOM 530 CG HIS A 33 -18.514 -14.547 18.457 1.00 50.41 C ATOM 531 ND1 HIS A 33 -18.453 -13.183 18.653 1.00 30.12 N ATOM 532 CD2 HIS A 33 -19.626 -14.769 17.718 1.00 33.54 C ATOM 533 CE1 HIS A 33 -19.484 -12.609 18.060 1.00 14.45 C ATOM 534 NE2 HIS A 33 -20.212 -13.549 17.485 1.00 24.44 N ATOM 0 H HIS A 33 -15.904 -13.868 19.965 1.00 0.05 H new ATOM 0 HA HIS A 33 -18.226 -15.146 20.988 1.00 22.52 H new ATOM 0 HB2 HIS A 33 -16.545 -15.331 18.487 1.00 31.22 H new ATOM 0 HB3 HIS A 33 -17.802 -16.518 18.776 1.00 31.22 H new ATOM 0 HD2 HIS A 33 -19.986 -15.728 17.375 1.00 33.54 H new ATOM 0 HE1 HIS A 33 -19.696 -11.550 18.047 1.00 14.45 H new ATOM 0 HE2 HIS A 33 -21.069 -13.394 16.955 1.00 24.44 H new