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 58:sc= 0.559 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= -0.148 X(o=-0.15,f=-0.49) 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) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 3.008 -1.171 10.169 1.00 4.33 N ATOM 334 CA GLU A 20 1.713 -1.624 10.661 1.00 31.34 C ATOM 335 C GLU A 20 1.647 -3.149 10.694 1.00 13.51 C ATOM 336 O GLU A 20 2.301 -3.826 9.902 1.00 63.11 O ATOM 337 CB GLU A 20 0.587 -1.073 9.784 1.00 45.33 C ATOM 338 CG GLU A 20 -0.738 -0.929 10.512 1.00 31.44 C ATOM 339 CD GLU A 20 -0.729 0.200 11.524 1.00 4.10 C ATOM 340 OE1 GLU A 20 -1.276 1.279 11.213 1.00 33.42 O ATOM 341 OE2 GLU A 20 -0.174 0.006 12.626 1.00 43.04 O ATOM 0 HA GLU A 20 1.588 -1.249 11.677 1.00 31.34 H new ATOM 0 HB2 GLU A 20 0.885 -0.100 9.394 1.00 45.33 H new ATOM 0 HB3 GLU A 20 0.451 -1.732 8.926 1.00 45.33 H new ATOM 0 HG2 GLU A 20 -1.530 -0.753 9.785 1.00 31.44 H new ATOM 0 HG3 GLU A 20 -0.973 -1.865 11.019 1.00 31.44 H new ATOM 348 N SER A 21 0.852 -3.681 11.617 1.00 54.22 N ATOM 349 CA SER A 21 0.703 -5.125 11.757 1.00 55.44 C ATOM 350 C SER A 21 -0.632 -5.472 12.409 1.00 20.23 C ATOM 351 O SER A 21 -0.696 -5.901 13.562 1.00 44.13 O ATOM 352 CB SER A 21 1.853 -5.700 12.585 1.00 43.43 C ATOM 353 OG SER A 21 1.884 -5.128 13.881 1.00 31.11 O ATOM 0 H SER A 21 0.301 -3.134 12.279 1.00 54.22 H new ATOM 0 HA SER A 21 0.727 -5.566 10.761 1.00 55.44 H new ATOM 0 HB2 SER A 21 1.743 -6.782 12.664 1.00 43.43 H new ATOM 0 HB3 SER A 21 2.800 -5.512 12.078 1.00 43.43 H new ATOM 0 HG SER A 21 1.027 -5.286 14.329 1.00 31.11 H new ATOM 359 N PRO A 22 -1.725 -5.283 11.656 1.00 73.34 N ATOM 360 CA PRO A 22 -3.079 -5.571 12.139 1.00 51.33 C ATOM 361 C PRO A 22 -3.331 -7.066 12.303 1.00 41.40 C ATOM 362 O PRO A 22 -4.127 -7.656 11.571 1.00 10.44 O ATOM 363 CB PRO A 22 -3.977 -4.995 11.041 1.00 11.41 C ATOM 364 CG PRO A 22 -3.135 -5.016 9.812 1.00 2.05 C ATOM 365 CD PRO A 22 -1.724 -4.775 10.273 1.00 21.25 C ATOM 0 HA PRO A 22 -3.259 -5.143 13.125 1.00 51.33 H new ATOM 0 HB2 PRO A 22 -4.879 -5.593 10.913 1.00 11.41 H new ATOM 0 HB3 PRO A 22 -4.298 -3.982 11.283 1.00 11.41 H new ATOM 0 HG2 PRO A 22 -3.219 -5.973 9.297 1.00 2.05 H new ATOM 0 HG3 PRO A 22 -3.452 -4.247 9.108 1.00 2.05 H new ATOM 0 HD2 PRO A 22 -1.002 -5.304 9.651 1.00 21.25 H new ATOM 0 HD3 PRO A 22 -1.464 -3.717 10.234 1.00 21.25 H new ATOM 373 N LEU A 23 -2.649 -7.673 13.267 1.00 25.23 N ATOM 374 CA LEU A 23 -2.799 -9.101 13.528 1.00 2.43 C ATOM 375 C LEU A 23 -3.645 -9.340 14.774 1.00 32.23 C ATOM 376 O LEU A 23 -4.725 -9.927 14.700 1.00 24.33 O ATOM 377 CB LEU A 23 -1.427 -9.756 13.696 1.00 3.41 C ATOM 378 CG LEU A 23 -0.675 -10.080 12.405 1.00 50.44 C ATOM 379 CD1 LEU A 23 -1.501 -11.004 11.524 1.00 53.45 C ATOM 380 CD2 LEU A 23 -0.323 -8.801 11.658 1.00 62.55 C ATOM 0 H LEU A 23 -1.987 -7.199 13.881 1.00 25.23 H new ATOM 0 HA LEU A 23 -3.307 -9.550 12.674 1.00 2.43 H new ATOM 0 HB2 LEU A 23 -0.804 -9.097 14.300 1.00 3.41 H new ATOM 0 HB3 LEU A 23 -1.554 -10.680 14.260 1.00 3.41 H new ATOM 0 HG LEU A 23 0.251 -10.592 12.665 1.00 50.44 H new ATOM 0 HD11 LEU A 23 -0.950 -11.224 10.610 1.00 53.45 H new ATOM 0 HD12 LEU A 23 -1.702 -11.932 12.058 1.00 53.45 H new ATOM 0 HD13 LEU A 23 -2.444 -10.519 11.272 1.00 53.45 H new ATOM 0 HD21 LEU A 23 0.212 -9.050 10.742 1.00 62.55 H new ATOM 0 HD22 LEU A 23 -1.237 -8.262 11.409 1.00 62.55 H new ATOM 0 HD23 LEU A 23 0.308 -8.174 12.288 1.00 62.55 H new ATOM 392 N SER A 24 -3.149 -8.880 15.918 1.00 2.12 N ATOM 393 CA SER A 24 -3.859 -9.046 17.181 1.00 4.52 C ATOM 394 C SER A 24 -5.027 -8.070 17.279 1.00 13.35 C ATOM 395 O SER A 24 -6.012 -8.331 17.970 1.00 73.20 O ATOM 396 CB SER A 24 -2.904 -8.836 18.358 1.00 31.03 C ATOM 397 OG SER A 24 -1.893 -9.828 18.378 1.00 64.35 O ATOM 0 H SER A 24 -2.258 -8.389 15.996 1.00 2.12 H new ATOM 0 HA SER A 24 -4.253 -10.062 17.218 1.00 4.52 H new ATOM 0 HB2 SER A 24 -2.448 -7.849 18.288 1.00 31.03 H new ATOM 0 HB3 SER A 24 -3.463 -8.863 19.293 1.00 31.03 H new ATOM 0 HG SER A 24 -1.295 -9.670 19.138 1.00 64.35 H new ATOM 403 N SER A 25 -4.910 -6.943 16.583 1.00 22.54 N ATOM 404 CA SER A 25 -5.954 -5.926 16.594 1.00 0.44 C ATOM 405 C SER A 25 -7.234 -6.453 15.954 1.00 60.55 C ATOM 406 O SER A 25 -8.332 -6.241 16.468 1.00 51.01 O ATOM 407 CB SER A 25 -5.481 -4.671 15.857 1.00 23.42 C ATOM 408 OG SER A 25 -6.284 -3.552 16.187 1.00 13.15 O ATOM 0 H SER A 25 -4.102 -6.712 16.005 1.00 22.54 H new ATOM 0 HA SER A 25 -6.167 -5.671 17.632 1.00 0.44 H new ATOM 0 HB2 SER A 25 -4.442 -4.465 16.114 1.00 23.42 H new ATOM 0 HB3 SER A 25 -5.516 -4.843 14.781 1.00 23.42 H new ATOM 0 HG SER A 25 -5.960 -2.763 15.704 1.00 13.15 H new ATOM 414 N ASP A 26 -7.084 -7.142 14.828 1.00 64.33 N ATOM 415 CA ASP A 26 -8.226 -7.702 14.116 1.00 74.34 C ATOM 416 C ASP A 26 -8.838 -8.861 14.896 1.00 32.51 C ATOM 417 O ASP A 26 -10.033 -9.134 14.787 1.00 72.24 O ATOM 418 CB ASP A 26 -7.805 -8.175 12.723 1.00 12.32 C ATOM 419 CG ASP A 26 -7.919 -7.079 11.681 1.00 20.42 C ATOM 420 OD1 ASP A 26 -7.236 -6.044 11.831 1.00 33.21 O ATOM 421 OD2 ASP A 26 -8.690 -7.258 10.715 1.00 0.44 O ATOM 0 H ASP A 26 -6.182 -7.326 14.389 1.00 64.33 H new ATOM 0 HA ASP A 26 -8.977 -6.919 14.014 1.00 74.34 H new ATOM 0 HB2 ASP A 26 -6.776 -8.532 12.759 1.00 12.32 H new ATOM 0 HB3 ASP A 26 -8.426 -9.020 12.426 1.00 12.32 H new ATOM 426 N ALA A 27 -8.010 -9.541 15.683 1.00 52.31 N ATOM 427 CA ALA A 27 -8.470 -10.670 16.482 1.00 2.32 C ATOM 428 C ALA A 27 -9.603 -10.257 17.415 1.00 54.32 C ATOM 429 O ALA A 27 -10.453 -11.073 17.773 1.00 52.30 O ATOM 430 CB ALA A 27 -7.315 -11.257 17.280 1.00 43.50 C ATOM 0 H ALA A 27 -7.017 -9.329 15.784 1.00 52.31 H new ATOM 0 HA ALA A 27 -8.853 -11.432 15.803 1.00 2.32 H new ATOM 0 HB1 ALA A 27 -7.673 -12.099 17.872 1.00 43.50 H new ATOM 0 HB2 ALA A 27 -6.537 -11.598 16.597 1.00 43.50 H new ATOM 0 HB3 ALA A 27 -6.907 -10.495 17.943 1.00 43.50 H new ATOM 436 N ILE A 28 -9.609 -8.987 17.805 1.00 55.42 N ATOM 437 CA ILE A 28 -10.639 -8.466 18.696 1.00 73.45 C ATOM 438 C ILE A 28 -12.034 -8.785 18.168 1.00 13.41 C ATOM 439 O ILE A 28 -12.936 -9.128 18.933 1.00 25.42 O ATOM 440 CB ILE A 28 -10.507 -6.943 18.880 1.00 75.04 C ATOM 441 CG1 ILE A 28 -9.127 -6.593 19.439 1.00 12.52 C ATOM 442 CG2 ILE A 28 -11.604 -6.423 19.797 1.00 75.43 C ATOM 443 CD1 ILE A 28 -8.772 -5.129 19.299 1.00 52.12 C ATOM 0 H ILE A 28 -8.912 -8.299 17.518 1.00 55.42 H new ATOM 0 HA ILE A 28 -10.498 -8.953 19.661 1.00 73.45 H new ATOM 0 HB ILE A 28 -10.616 -6.463 17.907 1.00 75.04 H new ATOM 0 HG12 ILE A 28 -9.090 -6.868 20.493 1.00 12.52 H new ATOM 0 HG13 ILE A 28 -8.374 -7.192 18.927 1.00 12.52 H new ATOM 0 HG21 ILE A 28 -11.497 -5.345 19.917 1.00 75.43 H new ATOM 0 HG22 ILE A 28 -12.578 -6.645 19.361 1.00 75.43 H new ATOM 0 HG23 ILE A 28 -11.524 -6.906 20.771 1.00 75.43 H new ATOM 0 HD11 ILE A 28 -7.780 -4.954 19.716 1.00 52.12 H new ATOM 0 HD12 ILE A 28 -8.776 -4.853 18.245 1.00 52.12 H new ATOM 0 HD13 ILE A 28 -9.504 -4.524 19.835 1.00 52.12 H new ATOM 455 N PHE A 29 -12.205 -8.669 16.855 1.00 30.43 N ATOM 456 CA PHE A 29 -13.490 -8.946 16.224 1.00 13.43 C ATOM 457 C PHE A 29 -13.560 -10.391 15.742 1.00 64.55 C ATOM 458 O PHE A 29 -14.640 -10.971 15.633 1.00 74.02 O ATOM 459 CB PHE A 29 -13.721 -7.992 15.050 1.00 34.30 C ATOM 460 CG PHE A 29 -15.173 -7.782 14.725 1.00 23.21 C ATOM 461 CD1 PHE A 29 -15.856 -6.684 15.222 1.00 44.10 C ATOM 462 CD2 PHE A 29 -15.854 -8.683 13.923 1.00 31.50 C ATOM 463 CE1 PHE A 29 -17.191 -6.487 14.925 1.00 70.34 C ATOM 464 CE2 PHE A 29 -17.189 -8.492 13.622 1.00 53.11 C ATOM 465 CZ PHE A 29 -17.859 -7.393 14.124 1.00 21.22 C ATOM 0 H PHE A 29 -11.470 -8.385 16.208 1.00 30.43 H new ATOM 0 HA PHE A 29 -14.272 -8.793 16.967 1.00 13.43 H new ATOM 0 HB2 PHE A 29 -13.265 -7.029 15.280 1.00 34.30 H new ATOM 0 HB3 PHE A 29 -13.212 -8.383 14.169 1.00 34.30 H new ATOM 0 HD1 PHE A 29 -15.339 -5.973 15.849 1.00 44.10 H new ATOM 0 HD2 PHE A 29 -15.336 -9.544 13.529 1.00 31.50 H new ATOM 0 HE1 PHE A 29 -17.711 -5.626 15.318 1.00 70.34 H new ATOM 0 HE2 PHE A 29 -17.708 -9.201 12.995 1.00 53.11 H new ATOM 0 HZ PHE A 29 -18.903 -7.242 13.891 1.00 21.22 H new ATOM 475 N LYS A 30 -12.398 -10.969 15.452 1.00 13.44 N ATOM 476 CA LYS A 30 -12.324 -12.347 14.982 1.00 53.44 C ATOM 477 C LYS A 30 -13.006 -13.294 15.964 1.00 64.34 C ATOM 478 O LYS A 30 -13.517 -14.343 15.573 1.00 22.54 O ATOM 479 CB LYS A 30 -10.865 -12.762 14.784 1.00 22.25 C ATOM 480 CG LYS A 30 -10.698 -14.016 13.943 1.00 4.22 C ATOM 481 CD LYS A 30 -10.575 -13.683 12.466 1.00 63.54 C ATOM 482 CE LYS A 30 -9.201 -13.122 12.133 1.00 1.31 C ATOM 483 NZ LYS A 30 -9.231 -12.270 10.912 1.00 3.20 N ATOM 0 H LYS A 30 -11.494 -10.503 15.535 1.00 13.44 H new ATOM 0 HA LYS A 30 -12.845 -12.408 14.026 1.00 53.44 H new ATOM 0 HB2 LYS A 30 -10.324 -11.943 14.311 1.00 22.25 H new ATOM 0 HB3 LYS A 30 -10.407 -12.925 15.759 1.00 22.25 H new ATOM 0 HG2 LYS A 30 -9.811 -14.559 14.270 1.00 4.22 H new ATOM 0 HG3 LYS A 30 -11.551 -14.676 14.098 1.00 4.22 H new ATOM 0 HD2 LYS A 30 -10.756 -14.580 11.874 1.00 63.54 H new ATOM 0 HD3 LYS A 30 -11.341 -12.959 12.190 1.00 63.54 H new ATOM 0 HE2 LYS A 30 -8.834 -12.536 12.976 1.00 1.31 H new ATOM 0 HE3 LYS A 30 -8.499 -13.943 11.986 1.00 1.31 H new ATOM 0 HZ1 LYS A 30 -8.276 -11.907 10.719 1.00 3.20 H new ATOM 0 HZ2 LYS A 30 -9.557 -12.835 10.102 1.00 3.20 H new ATOM 0 HZ3 LYS A 30 -9.881 -11.472 11.061 1.00 3.20 H new ATOM 497 N GLN A 31 -13.009 -12.916 17.238 1.00 75.41 N ATOM 498 CA GLN A 31 -13.629 -13.733 18.275 1.00 71.44 C ATOM 499 C GLN A 31 -15.119 -13.915 18.006 1.00 14.03 C ATOM 500 O GLN A 31 -15.695 -14.956 18.322 1.00 24.43 O ATOM 501 CB GLN A 31 -13.420 -13.095 19.649 1.00 33.40 C ATOM 502 CG GLN A 31 -12.124 -13.514 20.324 1.00 61.15 C ATOM 503 CD GLN A 31 -12.111 -14.982 20.702 1.00 64.01 C ATOM 504 OE1 GLN A 31 -13.105 -15.518 21.193 1.00 41.45 O ATOM 505 NE2 GLN A 31 -10.981 -15.642 20.475 1.00 3.11 N ATOM 0 H GLN A 31 -12.590 -12.050 17.577 1.00 75.41 H new ATOM 0 HA GLN A 31 -13.154 -14.714 18.262 1.00 71.44 H new ATOM 0 HB2 GLN A 31 -13.430 -12.010 19.542 1.00 33.40 H new ATOM 0 HB3 GLN A 31 -14.258 -13.359 20.294 1.00 33.40 H new ATOM 0 HG2 GLN A 31 -11.288 -13.307 19.656 1.00 61.15 H new ATOM 0 HG3 GLN A 31 -11.974 -12.911 21.219 1.00 61.15 H new ATOM 0 HE21 GLN A 31 -10.181 -15.158 20.066 1.00 3.11 H new ATOM 0 HE22 GLN A 31 -10.913 -16.632 20.709 1.00 3.11 H new ATOM 514 N SER A 32 -15.739 -12.895 17.422 1.00 52.42 N ATOM 515 CA SER A 32 -17.164 -12.940 17.115 1.00 60.12 C ATOM 516 C SER A 32 -17.409 -13.619 15.771 1.00 44.15 C ATOM 517 O SER A 32 -18.472 -14.193 15.536 1.00 34.44 O ATOM 518 CB SER A 32 -17.749 -11.527 17.099 1.00 13.33 C ATOM 519 OG SER A 32 -19.127 -11.541 17.431 1.00 22.54 O ATOM 0 H SER A 32 -15.277 -12.027 17.152 1.00 52.42 H new ATOM 0 HA SER A 32 -17.659 -13.522 17.892 1.00 60.12 H new ATOM 0 HB2 SER A 32 -17.208 -10.898 17.806 1.00 13.33 H new ATOM 0 HB3 SER A 32 -17.614 -11.085 16.112 1.00 13.33 H new ATOM 0 HG SER A 32 -19.477 -10.626 17.415 1.00 22.54 H new ATOM 525 N HIS A 33 -16.416 -13.548 14.890 1.00 64.34 N ATOM 526 CA HIS A 33 -16.521 -14.156 13.568 1.00 74.11 C ATOM 527 C HIS A 33 -16.630 -15.674 13.675 1.00 30.12 C ATOM 528 O HIS A 33 -15.967 -16.296 14.506 1.00 70.11 O ATOM 529 CB HIS A 33 -15.312 -13.779 12.712 1.00 52.14 C ATOM 530 CG HIS A 33 -15.383 -14.304 11.311 1.00 62.51 C ATOM 531 ND1 HIS A 33 -16.321 -13.879 10.394 1.00 63.11 N ATOM 532 CD2 HIS A 33 -14.624 -15.225 10.671 1.00 1.23 C ATOM 533 CE1 HIS A 33 -16.137 -14.516 9.251 1.00 23.44 C ATOM 534 NE2 HIS A 33 -15.113 -15.339 9.393 1.00 3.51 N ATOM 0 H HIS A 33 -15.530 -13.076 15.068 1.00 64.34 H new ATOM 0 HA HIS A 33 -17.426 -13.777 13.092 1.00 74.11 H new ATOM 0 HB2 HIS A 33 -15.224 -12.693 12.680 1.00 52.14 H new ATOM 0 HB3 HIS A 33 -14.408 -14.158 13.188 1.00 52.14 H new ATOM 0 HD2 HIS A 33 -13.789 -15.769 11.088 1.00 1.23 H new ATOM 0 HE1 HIS A 33 -16.724 -14.386 8.354 1.00 23.44 H new ATOM 0 HE2 HIS A 33 -14.746 -15.958 8.671 1.00 3.51 H new