USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 24 SER OG : rot 91:sc= 0.0813 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= -0.456 (180deg=-1.81) USER MOD Single : A 31 GLN : amide:sc= 0.603 K(o=0.6,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.0532 X(o=-0.053,f=0) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.477 -1.626 9.408 1.00 14.33 N ATOM 334 CA GLU A 20 1.214 -1.211 10.009 1.00 70.52 C ATOM 335 C GLU A 20 0.533 -2.385 10.708 1.00 41.24 C ATOM 336 O GLU A 20 0.196 -3.386 10.076 1.00 31.32 O ATOM 337 CB GLU A 20 0.284 -0.629 8.943 1.00 54.11 C ATOM 338 CG GLU A 20 -0.513 0.574 9.421 1.00 24.54 C ATOM 339 CD GLU A 20 -1.553 0.208 10.463 1.00 64.35 C ATOM 340 OE1 GLU A 20 -1.186 0.093 11.651 1.00 33.11 O ATOM 341 OE2 GLU A 20 -2.732 0.036 10.089 1.00 3.14 O ATOM 0 HA GLU A 20 1.429 -0.443 10.752 1.00 70.52 H new ATOM 0 HB2 GLU A 20 0.876 -0.340 8.075 1.00 54.11 H new ATOM 0 HB3 GLU A 20 -0.407 -1.405 8.613 1.00 54.11 H new ATOM 0 HG2 GLU A 20 0.169 1.315 9.838 1.00 24.54 H new ATOM 0 HG3 GLU A 20 -1.007 1.040 8.568 1.00 24.54 H new ATOM 348 N SER A 21 0.335 -2.253 12.015 1.00 12.03 N ATOM 349 CA SER A 21 -0.302 -3.303 12.802 1.00 64.24 C ATOM 350 C SER A 21 -1.637 -2.827 13.364 1.00 14.23 C ATOM 351 O SER A 21 -1.777 -2.557 14.557 1.00 2.04 O ATOM 352 CB SER A 21 0.618 -3.743 13.943 1.00 74.13 C ATOM 353 OG SER A 21 1.516 -4.751 13.514 1.00 62.41 O ATOM 0 H SER A 21 0.606 -1.429 12.552 1.00 12.03 H new ATOM 0 HA SER A 21 -0.487 -4.153 12.146 1.00 64.24 H new ATOM 0 HB2 SER A 21 1.179 -2.885 14.313 1.00 74.13 H new ATOM 0 HB3 SER A 21 0.019 -4.115 14.774 1.00 74.13 H new ATOM 0 HG SER A 21 2.094 -5.014 14.261 1.00 62.41 H new ATOM 359 N PRO A 22 -2.645 -2.720 12.485 1.00 64.51 N ATOM 360 CA PRO A 22 -3.988 -2.277 12.870 1.00 62.03 C ATOM 361 C PRO A 22 -4.715 -3.307 13.727 1.00 70.30 C ATOM 362 O PRO A 22 -4.300 -4.464 13.811 1.00 73.20 O ATOM 363 CB PRO A 22 -4.701 -2.099 11.527 1.00 60.50 C ATOM 364 CG PRO A 22 -3.983 -3.012 10.593 1.00 34.04 C ATOM 365 CD PRO A 22 -2.550 -3.025 11.047 1.00 21.44 C ATOM 0 HA PRO A 22 -3.960 -1.372 13.477 1.00 62.03 H new ATOM 0 HB2 PRO A 22 -5.757 -2.359 11.602 1.00 60.50 H new ATOM 0 HB3 PRO A 22 -4.651 -1.065 11.186 1.00 60.50 H new ATOM 0 HG2 PRO A 22 -4.410 -4.014 10.621 1.00 34.04 H new ATOM 0 HG3 PRO A 22 -4.063 -2.660 9.564 1.00 34.04 H new ATOM 0 HD2 PRO A 22 -2.082 -3.994 10.872 1.00 21.44 H new ATOM 0 HD3 PRO A 22 -1.954 -2.282 10.517 1.00 21.44 H new ATOM 373 N LEU A 23 -5.801 -2.881 14.362 1.00 74.13 N ATOM 374 CA LEU A 23 -6.587 -3.767 15.213 1.00 75.52 C ATOM 375 C LEU A 23 -7.874 -4.195 14.513 1.00 2.22 C ATOM 376 O LEU A 23 -8.122 -5.385 14.321 1.00 22.11 O ATOM 377 CB LEU A 23 -6.919 -3.075 16.536 1.00 41.22 C ATOM 378 CG LEU A 23 -5.798 -3.040 17.575 1.00 65.42 C ATOM 379 CD1 LEU A 23 -5.326 -4.450 17.898 1.00 12.43 C ATOM 380 CD2 LEU A 23 -4.638 -2.189 17.080 1.00 42.42 C ATOM 0 H LEU A 23 -6.157 -1.927 14.304 1.00 74.13 H new ATOM 0 HA LEU A 23 -5.992 -4.657 15.415 1.00 75.52 H new ATOM 0 HB2 LEU A 23 -7.220 -2.050 16.321 1.00 41.22 H new ATOM 0 HB3 LEU A 23 -7.781 -3.574 16.978 1.00 41.22 H new ATOM 0 HG LEU A 23 -6.189 -2.591 18.488 1.00 65.42 H new ATOM 0 HD11 LEU A 23 -4.528 -4.406 18.639 1.00 12.43 H new ATOM 0 HD12 LEU A 23 -6.159 -5.030 18.296 1.00 12.43 H new ATOM 0 HD13 LEU A 23 -4.953 -4.925 16.991 1.00 12.43 H new ATOM 0 HD21 LEU A 23 -3.850 -2.176 17.832 1.00 42.42 H new ATOM 0 HD22 LEU A 23 -4.248 -2.609 16.153 1.00 42.42 H new ATOM 0 HD23 LEU A 23 -4.984 -1.171 16.899 1.00 42.42 H new ATOM 392 N SER A 24 -8.688 -3.215 14.133 1.00 62.34 N ATOM 393 CA SER A 24 -9.950 -3.490 13.455 1.00 4.13 C ATOM 394 C SER A 24 -9.733 -4.404 12.253 1.00 51.31 C ATOM 395 O SER A 24 -10.613 -5.181 11.883 1.00 15.43 O ATOM 396 CB SER A 24 -10.606 -2.183 13.006 1.00 72.35 C ATOM 397 OG SER A 24 -10.242 -1.110 13.856 1.00 24.11 O ATOM 0 H SER A 24 -8.497 -2.224 14.283 1.00 62.34 H new ATOM 0 HA SER A 24 -10.610 -3.997 14.159 1.00 4.13 H new ATOM 0 HB2 SER A 24 -10.309 -1.957 11.982 1.00 72.35 H new ATOM 0 HB3 SER A 24 -11.690 -2.298 13.005 1.00 72.35 H new ATOM 0 HG SER A 24 -9.438 -0.673 13.505 1.00 24.11 H new ATOM 403 N SER A 25 -8.555 -4.304 11.647 1.00 65.15 N ATOM 404 CA SER A 25 -8.222 -5.118 10.483 1.00 31.23 C ATOM 405 C SER A 25 -8.104 -6.590 10.866 1.00 21.33 C ATOM 406 O SER A 25 -8.486 -7.475 10.100 1.00 33.03 O ATOM 407 CB SER A 25 -6.913 -4.636 9.854 1.00 33.44 C ATOM 408 OG SER A 25 -6.827 -5.027 8.495 1.00 64.20 O ATOM 0 H SER A 25 -7.815 -3.668 11.942 1.00 65.15 H new ATOM 0 HA SER A 25 -9.026 -5.013 9.755 1.00 31.23 H new ATOM 0 HB2 SER A 25 -6.848 -3.550 9.928 1.00 33.44 H new ATOM 0 HB3 SER A 25 -6.068 -5.045 10.408 1.00 33.44 H new ATOM 0 HG SER A 25 -5.983 -4.706 8.115 1.00 64.20 H new ATOM 414 N ASP A 26 -7.572 -6.844 12.057 1.00 64.34 N ATOM 415 CA ASP A 26 -7.403 -8.209 12.543 1.00 11.54 C ATOM 416 C ASP A 26 -8.657 -8.685 13.269 1.00 34.40 C ATOM 417 O ASP A 26 -8.910 -9.886 13.370 1.00 44.42 O ATOM 418 CB ASP A 26 -6.195 -8.294 13.478 1.00 50.15 C ATOM 419 CG ASP A 26 -4.906 -7.880 12.796 1.00 63.23 C ATOM 420 OD1 ASP A 26 -4.005 -7.365 13.491 1.00 13.42 O ATOM 421 OD2 ASP A 26 -4.797 -8.073 11.567 1.00 44.31 O ATOM 0 H ASP A 26 -7.251 -6.123 12.703 1.00 64.34 H new ATOM 0 HA ASP A 26 -7.234 -8.857 11.683 1.00 11.54 H new ATOM 0 HB2 ASP A 26 -6.365 -7.656 14.346 1.00 50.15 H new ATOM 0 HB3 ASP A 26 -6.096 -9.315 13.847 1.00 50.15 H new ATOM 426 N ALA A 27 -9.440 -7.737 13.774 1.00 44.23 N ATOM 427 CA ALA A 27 -10.668 -8.060 14.489 1.00 2.11 C ATOM 428 C ALA A 27 -11.610 -8.884 13.618 1.00 24.53 C ATOM 429 O ALA A 27 -12.470 -9.604 14.127 1.00 41.21 O ATOM 430 CB ALA A 27 -11.357 -6.786 14.956 1.00 30.42 C ATOM 0 H ALA A 27 -9.245 -6.738 13.701 1.00 44.23 H new ATOM 0 HA ALA A 27 -10.405 -8.659 15.361 1.00 2.11 H new ATOM 0 HB1 ALA A 27 -12.273 -7.042 15.489 1.00 30.42 H new ATOM 0 HB2 ALA A 27 -10.692 -6.236 15.622 1.00 30.42 H new ATOM 0 HB3 ALA A 27 -11.600 -6.167 14.093 1.00 30.42 H new ATOM 436 N ILE A 28 -11.442 -8.775 12.305 1.00 43.32 N ATOM 437 CA ILE A 28 -12.277 -9.511 11.364 1.00 11.12 C ATOM 438 C ILE A 28 -12.212 -11.011 11.629 1.00 63.34 C ATOM 439 O ILE A 28 -13.174 -11.739 11.382 1.00 51.51 O ATOM 440 CB ILE A 28 -11.859 -9.239 9.907 1.00 25.02 C ATOM 441 CG1 ILE A 28 -10.479 -9.839 9.630 1.00 63.14 C ATOM 442 CG2 ILE A 28 -11.858 -7.744 9.626 1.00 11.25 C ATOM 443 CD1 ILE A 28 -10.006 -9.636 8.207 1.00 55.10 C ATOM 0 H ILE A 28 -10.735 -8.184 11.868 1.00 43.32 H new ATOM 0 HA ILE A 28 -13.299 -9.163 11.510 1.00 11.12 H new ATOM 0 HB ILE A 28 -12.582 -9.713 9.243 1.00 25.02 H new ATOM 0 HG12 ILE A 28 -9.755 -9.394 10.312 1.00 63.14 H new ATOM 0 HG13 ILE A 28 -10.506 -10.907 9.846 1.00 63.14 H new ATOM 0 HG21 ILE A 28 -11.560 -7.568 8.592 1.00 11.25 H new ATOM 0 HG22 ILE A 28 -12.858 -7.342 9.789 1.00 11.25 H new ATOM 0 HG23 ILE A 28 -11.155 -7.248 10.295 1.00 11.25 H new ATOM 0 HD11 ILE A 28 -9.021 -10.087 8.083 1.00 55.10 H new ATOM 0 HD12 ILE A 28 -10.709 -10.106 7.519 1.00 55.10 H new ATOM 0 HD13 ILE A 28 -9.946 -8.569 7.992 1.00 55.10 H new ATOM 455 N PHE A 29 -11.071 -11.468 12.134 1.00 63.33 N ATOM 456 CA PHE A 29 -10.879 -12.883 12.433 1.00 14.41 C ATOM 457 C PHE A 29 -11.161 -13.170 13.905 1.00 51.01 C ATOM 458 O PHE A 29 -11.207 -14.326 14.326 1.00 15.03 O ATOM 459 CB PHE A 29 -9.453 -13.312 12.082 1.00 53.41 C ATOM 460 CG PHE A 29 -9.288 -14.799 11.957 1.00 33.33 C ATOM 461 CD1 PHE A 29 -9.510 -15.435 10.746 1.00 30.35 C ATOM 462 CD2 PHE A 29 -8.912 -15.562 13.051 1.00 11.13 C ATOM 463 CE1 PHE A 29 -9.359 -16.804 10.628 1.00 22.13 C ATOM 464 CE2 PHE A 29 -8.759 -16.931 12.939 1.00 1.10 C ATOM 465 CZ PHE A 29 -8.984 -17.553 11.726 1.00 3.14 C ATOM 0 H PHE A 29 -10.265 -10.879 12.345 1.00 63.33 H new ATOM 0 HA PHE A 29 -11.582 -13.455 11.828 1.00 14.41 H new ATOM 0 HB2 PHE A 29 -9.162 -12.842 11.143 1.00 53.41 H new ATOM 0 HB3 PHE A 29 -8.772 -12.942 12.848 1.00 53.41 H new ATOM 0 HD1 PHE A 29 -9.804 -14.854 9.884 1.00 30.35 H new ATOM 0 HD2 PHE A 29 -8.737 -15.081 14.002 1.00 11.13 H new ATOM 0 HE1 PHE A 29 -9.534 -17.287 9.678 1.00 22.13 H new ATOM 0 HE2 PHE A 29 -8.464 -17.514 13.799 1.00 1.10 H new ATOM 0 HZ PHE A 29 -8.867 -18.623 11.637 1.00 3.14 H new ATOM 475 N LYS A 30 -11.348 -12.109 14.683 1.00 30.53 N ATOM 476 CA LYS A 30 -11.626 -12.245 16.108 1.00 21.12 C ATOM 477 C LYS A 30 -12.822 -13.162 16.345 1.00 41.25 C ATOM 478 O LYS A 30 -12.914 -13.822 17.379 1.00 1.42 O ATOM 479 CB LYS A 30 -11.892 -10.872 16.730 1.00 65.11 C ATOM 480 CG LYS A 30 -11.967 -10.895 18.247 1.00 65.53 C ATOM 481 CD LYS A 30 -11.895 -9.494 18.830 1.00 33.32 C ATOM 482 CE LYS A 30 -10.457 -9.070 19.088 1.00 75.23 C ATOM 483 NZ LYS A 30 -9.826 -8.484 17.873 1.00 13.42 N ATOM 0 H LYS A 30 -11.312 -11.145 14.351 1.00 30.53 H new ATOM 0 HA LYS A 30 -10.751 -12.689 16.582 1.00 21.12 H new ATOM 0 HB2 LYS A 30 -11.103 -10.185 16.424 1.00 65.11 H new ATOM 0 HB3 LYS A 30 -12.828 -10.479 16.334 1.00 65.11 H new ATOM 0 HG2 LYS A 30 -12.896 -11.373 18.559 1.00 65.53 H new ATOM 0 HG3 LYS A 30 -11.150 -11.498 18.644 1.00 65.53 H new ATOM 0 HD2 LYS A 30 -12.366 -8.789 18.145 1.00 33.32 H new ATOM 0 HD3 LYS A 30 -12.459 -9.457 19.762 1.00 33.32 H new ATOM 0 HE2 LYS A 30 -10.433 -8.341 19.898 1.00 75.23 H new ATOM 0 HE3 LYS A 30 -9.878 -9.932 19.418 1.00 75.23 H new ATOM 0 HZ1 LYS A 30 -9.114 -7.781 18.156 1.00 13.42 H new ATOM 0 HZ2 LYS A 30 -9.368 -9.238 17.322 1.00 13.42 H new ATOM 0 HZ3 LYS A 30 -10.555 -8.023 17.291 1.00 13.42 H new ATOM 497 N GLN A 31 -13.734 -13.198 15.378 1.00 22.23 N ATOM 498 CA GLN A 31 -14.923 -14.035 15.482 1.00 32.34 C ATOM 499 C GLN A 31 -14.544 -15.493 15.722 1.00 2.24 C ATOM 500 O GLN A 31 -15.257 -16.225 16.408 1.00 22.23 O ATOM 501 CB GLN A 31 -15.768 -13.918 14.212 1.00 23.23 C ATOM 502 CG GLN A 31 -15.060 -14.417 12.963 1.00 62.21 C ATOM 503 CD GLN A 31 -15.930 -14.330 11.725 1.00 74.31 C ATOM 504 OE1 GLN A 31 -16.894 -15.082 11.576 1.00 55.42 O ATOM 505 NE2 GLN A 31 -15.595 -13.410 10.828 1.00 23.22 N ATOM 0 H GLN A 31 -13.672 -12.658 14.515 1.00 22.23 H new ATOM 0 HA GLN A 31 -15.508 -13.686 16.333 1.00 32.34 H new ATOM 0 HB2 GLN A 31 -16.691 -14.482 14.346 1.00 23.23 H new ATOM 0 HB3 GLN A 31 -16.050 -12.875 14.068 1.00 23.23 H new ATOM 0 HG2 GLN A 31 -14.153 -13.833 12.807 1.00 62.21 H new ATOM 0 HG3 GLN A 31 -14.752 -15.452 13.114 1.00 62.21 H new ATOM 0 HE21 GLN A 31 -14.788 -12.808 10.992 1.00 23.22 H new ATOM 0 HE22 GLN A 31 -16.145 -13.305 9.975 1.00 23.22 H new ATOM 514 N SER A 32 -13.417 -15.907 15.152 1.00 22.45 N ATOM 515 CA SER A 32 -12.945 -17.279 15.301 1.00 24.01 C ATOM 516 C SER A 32 -12.280 -17.481 16.660 1.00 51.45 C ATOM 517 O SER A 32 -12.441 -18.524 17.293 1.00 24.24 O ATOM 518 CB SER A 32 -11.960 -17.626 14.183 1.00 52.15 C ATOM 519 OG SER A 32 -11.416 -18.922 14.365 1.00 14.45 O ATOM 0 H SER A 32 -12.814 -15.313 14.583 1.00 22.45 H new ATOM 0 HA SER A 32 -13.807 -17.942 15.236 1.00 24.01 H new ATOM 0 HB2 SER A 32 -12.466 -17.573 13.219 1.00 52.15 H new ATOM 0 HB3 SER A 32 -11.156 -16.891 14.162 1.00 52.15 H new ATOM 0 HG SER A 32 -10.791 -19.120 13.637 1.00 14.45 H new ATOM 525 N HIS A 33 -11.533 -16.474 17.101 1.00 44.11 N ATOM 526 CA HIS A 33 -10.843 -16.539 18.385 1.00 72.14 C ATOM 527 C HIS A 33 -11.730 -16.004 19.505 1.00 23.12 C ATOM 528 O HIS A 33 -11.614 -14.844 19.901 1.00 45.32 O ATOM 529 CB HIS A 33 -9.538 -15.745 18.327 1.00 11.44 C ATOM 530 CG HIS A 33 -8.492 -16.243 19.276 1.00 4.20 C ATOM 531 ND1 HIS A 33 -7.161 -15.893 19.180 1.00 32.12 N ATOM 532 CD2 HIS A 33 -8.586 -17.068 20.345 1.00 12.41 C ATOM 533 CE1 HIS A 33 -6.482 -16.483 20.148 1.00 14.41 C ATOM 534 NE2 HIS A 33 -7.324 -17.201 20.870 1.00 51.25 N ATOM 0 H HIS A 33 -11.390 -15.604 16.589 1.00 44.11 H new ATOM 0 HA HIS A 33 -10.614 -17.584 18.595 1.00 72.14 H new ATOM 0 HB2 HIS A 33 -9.144 -15.783 17.312 1.00 11.44 H new ATOM 0 HB3 HIS A 33 -9.749 -14.699 18.548 1.00 11.44 H new ATOM 0 HD2 HIS A 33 -9.486 -17.535 20.716 1.00 12.41 H new ATOM 0 HE1 HIS A 33 -5.420 -16.394 20.320 1.00 14.41 H new ATOM 0 HE2 HIS A 33 -7.077 -17.763 21.685 1.00 51.25 H new