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 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= -0.0854 (180deg=-0.438) USER MOD Single : A 31 GLN : amide:sc= -0.0101 K(o=-0.01,f=-1.2) USER MOD Single : A 32 SER OG : rot 156:sc= 0.343 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 3.364 -0.233 10.305 1.00 52.02 N ATOM 334 CA GLU A 20 2.117 -0.554 10.989 1.00 11.53 C ATOM 335 C GLU A 20 2.041 -2.043 11.312 1.00 32.03 C ATOM 336 O GLU A 20 2.067 -2.886 10.415 1.00 11.33 O ATOM 337 CB GLU A 20 0.918 -0.145 10.131 1.00 42.24 C ATOM 338 CG GLU A 20 -0.204 0.505 10.922 1.00 33.02 C ATOM 339 CD GLU A 20 -0.888 -0.464 11.868 1.00 51.45 C ATOM 340 OE1 GLU A 20 -0.395 -0.631 13.003 1.00 74.11 O ATOM 341 OE2 GLU A 20 -1.915 -1.054 11.472 1.00 0.14 O ATOM 0 HA GLU A 20 2.092 0.005 11.925 1.00 11.53 H new ATOM 0 HB2 GLU A 20 1.254 0.546 9.358 1.00 42.24 H new ATOM 0 HB3 GLU A 20 0.529 -1.027 9.622 1.00 42.24 H new ATOM 0 HG2 GLU A 20 0.197 1.343 11.493 1.00 33.02 H new ATOM 0 HG3 GLU A 20 -0.941 0.914 10.231 1.00 33.02 H new ATOM 348 N SER A 21 1.947 -2.359 12.600 1.00 63.31 N ATOM 349 CA SER A 21 1.872 -3.747 13.043 1.00 40.43 C ATOM 350 C SER A 21 0.553 -4.017 13.761 1.00 5.31 C ATOM 351 O SER A 21 0.502 -4.168 14.982 1.00 72.21 O ATOM 352 CB SER A 21 3.046 -4.073 13.968 1.00 61.34 C ATOM 353 OG SER A 21 3.329 -5.462 13.962 1.00 53.11 O ATOM 0 H SER A 21 1.921 -1.673 13.355 1.00 63.31 H new ATOM 0 HA SER A 21 1.924 -4.388 12.163 1.00 40.43 H new ATOM 0 HB2 SER A 21 3.928 -3.517 13.651 1.00 61.34 H new ATOM 0 HB3 SER A 21 2.814 -3.750 14.983 1.00 61.34 H new ATOM 0 HG SER A 21 4.084 -5.645 14.560 1.00 53.11 H new ATOM 359 N PRO A 22 -0.540 -4.079 12.986 1.00 4.33 N ATOM 360 CA PRO A 22 -1.879 -4.331 13.526 1.00 71.12 C ATOM 361 C PRO A 22 -2.039 -5.759 14.035 1.00 73.51 C ATOM 362 O PRO A 22 -2.783 -6.555 13.459 1.00 11.04 O ATOM 363 CB PRO A 22 -2.797 -4.085 12.326 1.00 60.13 C ATOM 364 CG PRO A 22 -1.939 -4.339 11.134 1.00 11.44 C ATOM 365 CD PRO A 22 -0.552 -3.908 11.524 1.00 50.33 C ATOM 0 HA PRO A 22 -2.098 -3.697 14.385 1.00 71.12 H new ATOM 0 HB2 PRO A 22 -3.658 -4.753 12.343 1.00 60.13 H new ATOM 0 HB3 PRO A 22 -3.184 -3.066 12.326 1.00 60.13 H new ATOM 0 HG2 PRO A 22 -1.957 -5.393 10.858 1.00 11.44 H new ATOM 0 HG3 PRO A 22 -2.294 -3.777 10.270 1.00 11.44 H new ATOM 0 HD2 PRO A 22 0.210 -4.521 11.042 1.00 50.33 H new ATOM 0 HD3 PRO A 22 -0.357 -2.874 11.239 1.00 50.33 H new ATOM 373 N LEU A 23 -1.338 -6.079 15.117 1.00 11.10 N ATOM 374 CA LEU A 23 -1.403 -7.413 15.705 1.00 50.53 C ATOM 375 C LEU A 23 -2.850 -7.837 15.933 1.00 71.11 C ATOM 376 O LEU A 23 -3.329 -8.796 15.328 1.00 60.22 O ATOM 377 CB LEU A 23 -0.635 -7.447 17.027 1.00 1.41 C ATOM 378 CG LEU A 23 -0.511 -8.816 17.696 1.00 11.24 C ATOM 379 CD1 LEU A 23 -0.112 -9.873 16.679 1.00 60.22 C ATOM 380 CD2 LEU A 23 0.496 -8.763 18.836 1.00 35.24 C ATOM 0 H LEU A 23 -0.718 -5.433 15.605 1.00 11.10 H new ATOM 0 HA LEU A 23 -0.944 -8.114 15.008 1.00 50.53 H new ATOM 0 HB2 LEU A 23 0.368 -7.058 16.851 1.00 1.41 H new ATOM 0 HB3 LEU A 23 -1.123 -6.767 17.725 1.00 1.41 H new ATOM 0 HG LEU A 23 -1.483 -9.087 18.108 1.00 11.24 H new ATOM 0 HD11 LEU A 23 -0.029 -10.841 17.174 1.00 60.22 H new ATOM 0 HD12 LEU A 23 -0.869 -9.929 15.897 1.00 60.22 H new ATOM 0 HD13 LEU A 23 0.848 -9.608 16.236 1.00 60.22 H new ATOM 0 HD21 LEU A 23 0.571 -9.746 19.301 1.00 35.24 H new ATOM 0 HD22 LEU A 23 1.471 -8.470 18.447 1.00 35.24 H new ATOM 0 HD23 LEU A 23 0.168 -8.035 19.578 1.00 35.24 H new ATOM 392 N SER A 24 -3.542 -7.115 16.808 1.00 32.25 N ATOM 393 CA SER A 24 -4.935 -7.418 17.118 1.00 43.11 C ATOM 394 C SER A 24 -5.857 -6.317 16.604 1.00 52.20 C ATOM 395 O SER A 24 -6.950 -6.110 17.132 1.00 22.31 O ATOM 396 CB SER A 24 -5.118 -7.590 18.627 1.00 12.40 C ATOM 397 OG SER A 24 -4.959 -6.355 19.304 1.00 50.22 O ATOM 0 H SER A 24 -3.161 -6.316 17.315 1.00 32.25 H new ATOM 0 HA SER A 24 -5.198 -8.351 16.619 1.00 43.11 H new ATOM 0 HB2 SER A 24 -6.108 -7.996 18.832 1.00 12.40 H new ATOM 0 HB3 SER A 24 -4.393 -8.311 19.005 1.00 12.40 H new ATOM 0 HG SER A 24 -5.082 -6.491 20.267 1.00 50.22 H new ATOM 403 N SER A 25 -5.409 -5.612 15.570 1.00 64.41 N ATOM 404 CA SER A 25 -6.191 -4.529 14.986 1.00 60.33 C ATOM 405 C SER A 25 -7.223 -5.074 14.002 1.00 2.45 C ATOM 406 O SER A 25 -8.272 -4.466 13.787 1.00 30.52 O ATOM 407 CB SER A 25 -5.272 -3.532 14.278 1.00 63.12 C ATOM 408 OG SER A 25 -5.752 -2.206 14.419 1.00 33.50 O ATOM 0 H SER A 25 -4.508 -5.772 15.119 1.00 64.41 H new ATOM 0 HA SER A 25 -6.717 -4.018 15.792 1.00 60.33 H new ATOM 0 HB2 SER A 25 -4.266 -3.604 14.691 1.00 63.12 H new ATOM 0 HB3 SER A 25 -5.201 -3.786 13.220 1.00 63.12 H new ATOM 0 HG SER A 25 -5.146 -1.588 13.959 1.00 33.50 H new ATOM 414 N ASP A 26 -6.917 -6.222 13.409 1.00 43.22 N ATOM 415 CA ASP A 26 -7.817 -6.850 12.449 1.00 61.02 C ATOM 416 C ASP A 26 -8.802 -7.777 13.154 1.00 55.32 C ATOM 417 O ASP A 26 -9.889 -8.047 12.643 1.00 21.53 O ATOM 418 CB ASP A 26 -7.018 -7.633 11.406 1.00 74.25 C ATOM 419 CG ASP A 26 -6.012 -6.766 10.676 1.00 42.51 C ATOM 420 OD1 ASP A 26 -4.817 -7.128 10.660 1.00 63.35 O ATOM 421 OD2 ASP A 26 -6.419 -5.724 10.120 1.00 32.24 O ATOM 0 H ASP A 26 -6.053 -6.737 13.576 1.00 43.22 H new ATOM 0 HA ASP A 26 -8.381 -6.063 11.948 1.00 61.02 H new ATOM 0 HB2 ASP A 26 -6.497 -8.456 11.895 1.00 74.25 H new ATOM 0 HB3 ASP A 26 -7.704 -8.075 10.684 1.00 74.25 H new ATOM 426 N ALA A 27 -8.415 -8.260 14.329 1.00 23.44 N ATOM 427 CA ALA A 27 -9.264 -9.156 15.105 1.00 53.22 C ATOM 428 C ALA A 27 -10.616 -8.514 15.397 1.00 54.15 C ATOM 429 O ALA A 27 -11.604 -9.208 15.641 1.00 64.22 O ATOM 430 CB ALA A 27 -8.573 -9.547 16.402 1.00 22.43 C ATOM 0 H ALA A 27 -7.518 -8.046 14.765 1.00 23.44 H new ATOM 0 HA ALA A 27 -9.437 -10.055 14.514 1.00 53.22 H new ATOM 0 HB1 ALA A 27 -9.219 -10.216 16.971 1.00 22.43 H new ATOM 0 HB2 ALA A 27 -7.635 -10.054 16.176 1.00 22.43 H new ATOM 0 HB3 ALA A 27 -8.370 -8.652 16.990 1.00 22.43 H new ATOM 436 N ILE A 28 -10.654 -7.186 15.370 1.00 23.00 N ATOM 437 CA ILE A 28 -11.885 -6.452 15.631 1.00 14.44 C ATOM 438 C ILE A 28 -12.993 -6.878 14.675 1.00 74.15 C ATOM 439 O ILE A 28 -14.175 -6.842 15.020 1.00 63.02 O ATOM 440 CB ILE A 28 -11.672 -4.931 15.507 1.00 63.54 C ATOM 441 CG1 ILE A 28 -11.390 -4.552 14.051 1.00 10.13 C ATOM 442 CG2 ILE A 28 -10.531 -4.481 16.407 1.00 33.23 C ATOM 443 CD1 ILE A 28 -11.195 -3.067 13.841 1.00 12.41 C ATOM 0 H ILE A 28 -9.846 -6.597 15.170 1.00 23.00 H new ATOM 0 HA ILE A 28 -12.180 -6.687 16.654 1.00 14.44 H new ATOM 0 HB ILE A 28 -12.582 -4.424 15.826 1.00 63.54 H new ATOM 0 HG12 ILE A 28 -10.498 -5.079 13.713 1.00 10.13 H new ATOM 0 HG13 ILE A 28 -12.217 -4.893 13.428 1.00 10.13 H new ATOM 0 HG21 ILE A 28 -10.393 -3.404 16.308 1.00 33.23 H new ATOM 0 HG22 ILE A 28 -10.768 -4.723 17.443 1.00 33.23 H new ATOM 0 HG23 ILE A 28 -9.614 -4.993 16.115 1.00 33.23 H new ATOM 0 HD11 ILE A 28 -10.999 -2.871 12.787 1.00 12.41 H new ATOM 0 HD12 ILE A 28 -12.095 -2.535 14.148 1.00 12.41 H new ATOM 0 HD13 ILE A 28 -10.350 -2.723 14.437 1.00 12.41 H new ATOM 455 N PHE A 29 -12.604 -7.284 13.470 1.00 11.15 N ATOM 456 CA PHE A 29 -13.564 -7.719 12.463 1.00 53.11 C ATOM 457 C PHE A 29 -13.708 -9.238 12.468 1.00 20.04 C ATOM 458 O PHE A 29 -14.583 -9.793 11.804 1.00 61.25 O ATOM 459 CB PHE A 29 -13.131 -7.241 11.075 1.00 32.42 C ATOM 460 CG PHE A 29 -14.274 -7.078 10.114 1.00 44.30 C ATOM 461 CD1 PHE A 29 -14.862 -5.838 9.921 1.00 63.11 C ATOM 462 CD2 PHE A 29 -14.760 -8.164 9.404 1.00 43.43 C ATOM 463 CE1 PHE A 29 -15.913 -5.684 9.037 1.00 40.12 C ATOM 464 CE2 PHE A 29 -15.810 -8.015 8.518 1.00 32.40 C ATOM 465 CZ PHE A 29 -16.388 -6.774 8.335 1.00 34.42 C ATOM 0 H PHE A 29 -11.630 -7.321 13.168 1.00 11.15 H new ATOM 0 HA PHE A 29 -14.531 -7.280 12.706 1.00 53.11 H new ATOM 0 HB2 PHE A 29 -12.611 -6.288 11.173 1.00 32.42 H new ATOM 0 HB3 PHE A 29 -12.417 -7.953 10.661 1.00 32.42 H new ATOM 0 HD1 PHE A 29 -14.495 -4.982 10.468 1.00 63.11 H new ATOM 0 HD2 PHE A 29 -14.313 -9.137 9.544 1.00 43.43 H new ATOM 0 HE1 PHE A 29 -16.362 -4.712 8.895 1.00 40.12 H new ATOM 0 HE2 PHE A 29 -16.179 -8.869 7.969 1.00 32.40 H new ATOM 0 HZ PHE A 29 -17.210 -6.656 7.644 1.00 34.42 H new ATOM 475 N LYS A 30 -12.842 -9.905 13.224 1.00 60.34 N ATOM 476 CA LYS A 30 -12.871 -11.360 13.318 1.00 23.10 C ATOM 477 C LYS A 30 -14.197 -11.842 13.897 1.00 11.30 C ATOM 478 O LYS A 30 -14.629 -12.963 13.631 1.00 12.15 O ATOM 479 CB LYS A 30 -11.712 -11.858 14.185 1.00 35.34 C ATOM 480 CG LYS A 30 -11.634 -13.372 14.284 1.00 43.10 C ATOM 481 CD LYS A 30 -10.608 -13.811 15.315 1.00 2.03 C ATOM 482 CE LYS A 30 -9.222 -13.942 14.702 1.00 31.21 C ATOM 483 NZ LYS A 30 -9.153 -15.061 13.721 1.00 12.24 N ATOM 0 H LYS A 30 -12.111 -9.461 13.780 1.00 60.34 H new ATOM 0 HA LYS A 30 -12.766 -11.767 12.312 1.00 23.10 H new ATOM 0 HB2 LYS A 30 -10.775 -11.480 13.776 1.00 35.34 H new ATOM 0 HB3 LYS A 30 -11.814 -11.441 15.187 1.00 35.34 H new ATOM 0 HG2 LYS A 30 -12.613 -13.771 14.551 1.00 43.10 H new ATOM 0 HG3 LYS A 30 -11.374 -13.788 13.311 1.00 43.10 H new ATOM 0 HD2 LYS A 30 -10.579 -13.089 16.131 1.00 2.03 H new ATOM 0 HD3 LYS A 30 -10.909 -14.766 15.745 1.00 2.03 H new ATOM 0 HE2 LYS A 30 -8.954 -13.008 14.207 1.00 31.21 H new ATOM 0 HE3 LYS A 30 -8.489 -14.106 15.492 1.00 31.21 H new ATOM 0 HZ1 LYS A 30 -8.169 -15.385 13.632 1.00 12.24 H new ATOM 0 HZ2 LYS A 30 -9.748 -15.848 14.050 1.00 12.24 H new ATOM 0 HZ3 LYS A 30 -9.494 -14.732 12.795 1.00 12.24 H new ATOM 497 N GLN A 31 -14.838 -10.987 14.687 1.00 1.53 N ATOM 498 CA GLN A 31 -16.116 -11.326 15.302 1.00 4.04 C ATOM 499 C GLN A 31 -17.109 -11.820 14.256 1.00 33.12 C ATOM 500 O GLN A 31 -17.982 -12.636 14.552 1.00 72.24 O ATOM 501 CB GLN A 31 -16.691 -10.113 16.036 1.00 25.23 C ATOM 502 CG GLN A 31 -15.964 -9.785 17.330 1.00 0.55 C ATOM 503 CD GLN A 31 -16.505 -10.559 18.516 1.00 25.12 C ATOM 504 OE1 GLN A 31 -17.342 -11.448 18.362 1.00 73.32 O ATOM 505 NE2 GLN A 31 -16.027 -10.225 19.709 1.00 21.13 N ATOM 0 H GLN A 31 -14.494 -10.055 14.916 1.00 1.53 H new ATOM 0 HA GLN A 31 -15.944 -12.128 16.020 1.00 4.04 H new ATOM 0 HB2 GLN A 31 -16.650 -9.246 15.376 1.00 25.23 H new ATOM 0 HB3 GLN A 31 -17.743 -10.297 16.256 1.00 25.23 H new ATOM 0 HG2 GLN A 31 -14.903 -10.004 17.212 1.00 0.55 H new ATOM 0 HG3 GLN A 31 -16.049 -8.717 17.529 1.00 0.55 H new ATOM 0 HE21 GLN A 31 -15.334 -9.481 19.791 1.00 21.13 H new ATOM 0 HE22 GLN A 31 -16.353 -10.712 20.544 1.00 21.13 H new ATOM 514 N SER A 32 -16.971 -11.320 13.033 1.00 45.14 N ATOM 515 CA SER A 32 -17.859 -11.707 11.943 1.00 21.41 C ATOM 516 C SER A 32 -17.805 -13.214 11.708 1.00 44.23 C ATOM 517 O SER A 32 -18.799 -13.830 11.322 1.00 43.24 O ATOM 518 CB SER A 32 -17.481 -10.965 10.660 1.00 64.31 C ATOM 519 OG SER A 32 -17.884 -9.608 10.718 1.00 72.13 O ATOM 0 H SER A 32 -16.252 -10.645 12.771 1.00 45.14 H new ATOM 0 HA SER A 32 -18.877 -11.436 12.223 1.00 21.41 H new ATOM 0 HB2 SER A 32 -16.403 -11.021 10.508 1.00 64.31 H new ATOM 0 HB3 SER A 32 -17.950 -11.450 9.804 1.00 64.31 H new ATOM 0 HG SER A 32 -17.330 -9.076 10.109 1.00 72.13 H new ATOM 525 N HIS A 33 -16.636 -13.802 11.943 1.00 43.50 N ATOM 526 CA HIS A 33 -16.450 -15.236 11.757 1.00 34.34 C ATOM 527 C HIS A 33 -17.212 -16.024 12.819 1.00 73.33 C ATOM 528 O HIS A 33 -17.756 -17.093 12.540 1.00 33.52 O ATOM 529 CB HIS A 33 -14.964 -15.591 11.811 1.00 31.13 C ATOM 530 CG HIS A 33 -14.694 -17.059 11.689 1.00 61.23 C ATOM 531 ND1 HIS A 33 -15.338 -17.870 10.778 1.00 51.52 N ATOM 532 CD2 HIS A 33 -13.842 -17.862 12.368 1.00 62.22 C ATOM 533 CE1 HIS A 33 -14.895 -19.108 10.903 1.00 12.20 C ATOM 534 NE2 HIS A 33 -13.986 -19.130 11.861 1.00 70.31 N ATOM 0 H HIS A 33 -15.803 -13.307 12.263 1.00 43.50 H new ATOM 0 HA HIS A 33 -16.844 -15.504 10.777 1.00 34.34 H new ATOM 0 HB2 HIS A 33 -14.444 -15.067 11.009 1.00 31.13 H new ATOM 0 HB3 HIS A 33 -14.547 -15.230 12.751 1.00 31.13 H new ATOM 0 HD2 HIS A 33 -13.173 -17.561 13.161 1.00 62.22 H new ATOM 0 HE1 HIS A 33 -15.221 -19.958 10.321 1.00 12.20 H new ATOM 0 HE2 HIS A 33 -13.474 -19.955 12.174 1.00 70.31 H new