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 -55:sc= 0.751 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0288 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 K(o=0,f=-0.85) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 1.867 -0.750 10.564 1.00 73.32 N ATOM 334 CA GLU A 20 0.416 -0.604 10.526 1.00 4.43 C ATOM 335 C GLU A 20 -0.181 -0.744 11.923 1.00 20.35 C ATOM 336 O GLU A 20 0.468 -1.248 12.840 1.00 4.20 O ATOM 337 CB GLU A 20 -0.200 -1.644 9.589 1.00 24.51 C ATOM 338 CG GLU A 20 -0.032 -3.075 10.074 1.00 43.25 C ATOM 339 CD GLU A 20 -1.179 -3.531 10.953 1.00 34.41 C ATOM 340 OE1 GLU A 20 -2.182 -4.036 10.405 1.00 65.52 O ATOM 341 OE2 GLU A 20 -1.076 -3.384 12.189 1.00 40.24 O ATOM 0 HA GLU A 20 0.187 0.393 10.150 1.00 4.43 H new ATOM 0 HB2 GLU A 20 -1.263 -1.431 9.472 1.00 24.51 H new ATOM 0 HB3 GLU A 20 0.255 -1.547 8.603 1.00 24.51 H new ATOM 0 HG2 GLU A 20 0.048 -3.739 9.214 1.00 43.25 H new ATOM 0 HG3 GLU A 20 0.902 -3.159 10.629 1.00 43.25 H new ATOM 348 N SER A 21 -1.422 -0.295 12.078 1.00 74.12 N ATOM 349 CA SER A 21 -2.107 -0.366 13.364 1.00 63.35 C ATOM 350 C SER A 21 -3.591 -0.048 13.207 1.00 4.25 C ATOM 351 O SER A 21 -4.083 0.982 13.669 1.00 45.21 O ATOM 352 CB SER A 21 -1.467 0.603 14.360 1.00 75.22 C ATOM 353 OG SER A 21 -2.261 0.731 15.527 1.00 41.41 O ATOM 0 H SER A 21 -1.974 0.122 11.329 1.00 74.12 H new ATOM 0 HA SER A 21 -2.010 -1.383 13.745 1.00 63.35 H new ATOM 0 HB2 SER A 21 -0.472 0.248 14.630 1.00 75.22 H new ATOM 0 HB3 SER A 21 -1.341 1.580 13.893 1.00 75.22 H new ATOM 0 HG SER A 21 -3.171 0.994 15.276 1.00 41.41 H new ATOM 359 N PRO A 22 -4.322 -0.953 12.541 1.00 52.13 N ATOM 360 CA PRO A 22 -5.761 -0.792 12.308 1.00 45.10 C ATOM 361 C PRO A 22 -6.575 -0.933 13.590 1.00 64.44 C ATOM 362 O PRO A 22 -6.026 -1.199 14.660 1.00 44.51 O ATOM 363 CB PRO A 22 -6.092 -1.927 11.336 1.00 62.10 C ATOM 364 CG PRO A 22 -5.047 -2.959 11.588 1.00 42.52 C ATOM 365 CD PRO A 22 -3.802 -2.203 11.963 1.00 23.51 C ATOM 0 HA PRO A 22 -6.004 0.199 11.925 1.00 45.10 H new ATOM 0 HB2 PRO A 22 -7.091 -2.323 11.516 1.00 62.10 H new ATOM 0 HB3 PRO A 22 -6.067 -1.583 10.302 1.00 62.10 H new ATOM 0 HG2 PRO A 22 -5.350 -3.634 12.388 1.00 42.52 H new ATOM 0 HG3 PRO A 22 -4.880 -3.571 10.701 1.00 42.52 H new ATOM 0 HD2 PRO A 22 -3.197 -2.756 12.681 1.00 23.51 H new ATOM 0 HD3 PRO A 22 -3.171 -2.012 11.095 1.00 23.51 H new ATOM 373 N LEU A 23 -7.886 -0.756 13.475 1.00 40.45 N ATOM 374 CA LEU A 23 -8.777 -0.864 14.625 1.00 64.12 C ATOM 375 C LEU A 23 -9.210 -2.310 14.844 1.00 64.23 C ATOM 376 O LEU A 23 -9.299 -2.777 15.979 1.00 12.32 O ATOM 377 CB LEU A 23 -10.006 0.024 14.428 1.00 13.22 C ATOM 378 CG LEU A 23 -9.776 1.530 14.565 1.00 24.41 C ATOM 379 CD1 LEU A 23 -9.075 1.845 15.878 1.00 54.13 C ATOM 380 CD2 LEU A 23 -8.967 2.055 13.388 1.00 72.44 C ATOM 0 H LEU A 23 -8.356 -0.537 12.597 1.00 40.45 H new ATOM 0 HA LEU A 23 -8.233 -0.529 15.508 1.00 64.12 H new ATOM 0 HB2 LEU A 23 -10.416 -0.172 13.437 1.00 13.22 H new ATOM 0 HB3 LEU A 23 -10.765 -0.275 15.151 1.00 13.22 H new ATOM 0 HG LEU A 23 -10.746 2.028 14.565 1.00 24.41 H new ATOM 0 HD11 LEU A 23 -8.920 2.921 15.958 1.00 54.13 H new ATOM 0 HD12 LEU A 23 -9.691 1.504 16.710 1.00 54.13 H new ATOM 0 HD13 LEU A 23 -8.112 1.336 15.907 1.00 54.13 H new ATOM 0 HD21 LEU A 23 -8.813 3.128 13.502 1.00 72.44 H new ATOM 0 HD22 LEU A 23 -8.001 1.551 13.357 1.00 72.44 H new ATOM 0 HD23 LEU A 23 -9.507 1.863 12.461 1.00 72.44 H new ATOM 392 N SER A 24 -9.475 -3.015 13.749 1.00 71.34 N ATOM 393 CA SER A 24 -9.900 -4.408 13.821 1.00 71.33 C ATOM 394 C SER A 24 -8.700 -5.347 13.741 1.00 32.24 C ATOM 395 O SER A 24 -8.726 -6.346 13.023 1.00 60.15 O ATOM 396 CB SER A 24 -10.883 -4.723 12.692 1.00 54.44 C ATOM 397 OG SER A 24 -10.475 -4.118 11.477 1.00 54.32 O ATOM 0 H SER A 24 -9.403 -2.644 12.801 1.00 71.34 H new ATOM 0 HA SER A 24 -10.397 -4.561 14.779 1.00 71.33 H new ATOM 0 HB2 SER A 24 -10.954 -5.802 12.558 1.00 54.44 H new ATOM 0 HB3 SER A 24 -11.878 -4.369 12.962 1.00 54.44 H new ATOM 0 HG SER A 24 -11.119 -4.336 10.771 1.00 54.32 H new ATOM 403 N SER A 25 -7.649 -5.018 14.486 1.00 73.31 N ATOM 404 CA SER A 25 -6.437 -5.829 14.498 1.00 73.00 C ATOM 405 C SER A 25 -6.578 -7.002 15.464 1.00 44.40 C ATOM 406 O SER A 25 -6.177 -8.125 15.157 1.00 53.42 O ATOM 407 CB SER A 25 -5.230 -4.974 14.888 1.00 12.10 C ATOM 408 OG SER A 25 -4.015 -5.637 14.584 1.00 75.15 O ATOM 0 H SER A 25 -7.613 -4.196 15.089 1.00 73.31 H new ATOM 0 HA SER A 25 -6.284 -6.224 13.494 1.00 73.00 H new ATOM 0 HB2 SER A 25 -5.270 -4.021 14.360 1.00 12.10 H new ATOM 0 HB3 SER A 25 -5.269 -4.750 15.954 1.00 12.10 H new ATOM 0 HG SER A 25 -3.259 -5.069 14.841 1.00 75.15 H new ATOM 414 N ASP A 26 -7.149 -6.732 16.633 1.00 43.24 N ATOM 415 CA ASP A 26 -7.344 -7.764 17.645 1.00 44.53 C ATOM 416 C ASP A 26 -8.636 -8.534 17.393 1.00 12.35 C ATOM 417 O ASP A 26 -8.768 -9.691 17.791 1.00 40.10 O ATOM 418 CB ASP A 26 -7.370 -7.140 19.041 1.00 51.21 C ATOM 419 CG ASP A 26 -8.710 -6.510 19.368 1.00 22.25 C ATOM 420 OD1 ASP A 26 -9.486 -7.128 20.127 1.00 14.12 O ATOM 421 OD2 ASP A 26 -8.981 -5.400 18.867 1.00 54.41 O ATOM 0 H ASP A 26 -7.485 -5.808 16.903 1.00 43.24 H new ATOM 0 HA ASP A 26 -6.509 -8.462 17.584 1.00 44.53 H new ATOM 0 HB2 ASP A 26 -7.141 -7.905 19.782 1.00 51.21 H new ATOM 0 HB3 ASP A 26 -6.589 -6.383 19.112 1.00 51.21 H new ATOM 426 N ALA A 27 -9.588 -7.883 16.732 1.00 22.02 N ATOM 427 CA ALA A 27 -10.869 -8.507 16.427 1.00 14.13 C ATOM 428 C ALA A 27 -10.682 -9.756 15.573 1.00 35.22 C ATOM 429 O ALA A 27 -11.552 -10.627 15.532 1.00 30.24 O ATOM 430 CB ALA A 27 -11.785 -7.516 15.723 1.00 4.13 C ATOM 0 H ALA A 27 -9.496 -6.924 16.398 1.00 22.02 H new ATOM 0 HA ALA A 27 -11.331 -8.808 17.367 1.00 14.13 H new ATOM 0 HB1 ALA A 27 -12.738 -7.996 15.501 1.00 4.13 H new ATOM 0 HB2 ALA A 27 -11.954 -6.654 16.369 1.00 4.13 H new ATOM 0 HB3 ALA A 27 -11.320 -7.187 14.794 1.00 4.13 H new ATOM 436 N ILE A 28 -9.544 -9.837 14.892 1.00 13.14 N ATOM 437 CA ILE A 28 -9.244 -10.980 14.040 1.00 73.34 C ATOM 438 C ILE A 28 -9.057 -12.248 14.866 1.00 75.32 C ATOM 439 O ILE A 28 -9.268 -13.358 14.376 1.00 60.12 O ATOM 440 CB ILE A 28 -7.977 -10.738 13.198 1.00 13.02 C ATOM 441 CG1 ILE A 28 -8.154 -9.501 12.315 1.00 73.44 C ATOM 442 CG2 ILE A 28 -7.663 -11.961 12.350 1.00 61.11 C ATOM 443 CD1 ILE A 28 -9.311 -9.611 11.346 1.00 31.21 C ATOM 0 H ILE A 28 -8.815 -9.124 14.914 1.00 13.14 H new ATOM 0 HA ILE A 28 -10.096 -11.107 13.372 1.00 73.34 H new ATOM 0 HB ILE A 28 -7.138 -10.563 13.872 1.00 13.02 H new ATOM 0 HG12 ILE A 28 -8.305 -8.629 12.951 1.00 73.44 H new ATOM 0 HG13 ILE A 28 -7.235 -9.331 11.754 1.00 73.44 H new ATOM 0 HG21 ILE A 28 -6.765 -11.774 11.761 1.00 61.11 H new ATOM 0 HG22 ILE A 28 -7.499 -12.821 12.999 1.00 61.11 H new ATOM 0 HG23 ILE A 28 -8.500 -12.165 11.682 1.00 61.11 H new ATOM 0 HD11 ILE A 28 -9.377 -8.699 10.753 1.00 31.21 H new ATOM 0 HD12 ILE A 28 -9.152 -10.463 10.685 1.00 31.21 H new ATOM 0 HD13 ILE A 28 -10.239 -9.750 11.901 1.00 31.21 H new ATOM 455 N PHE A 29 -8.662 -12.076 16.123 1.00 75.02 N ATOM 456 CA PHE A 29 -8.448 -13.207 17.019 1.00 40.44 C ATOM 457 C PHE A 29 -9.674 -13.447 17.894 1.00 74.20 C ATOM 458 O PHE A 29 -9.870 -14.542 18.421 1.00 34.41 O ATOM 459 CB PHE A 29 -7.220 -12.962 17.898 1.00 61.02 C ATOM 460 CG PHE A 29 -6.658 -14.216 18.505 1.00 50.31 C ATOM 461 CD1 PHE A 29 -5.547 -14.832 17.952 1.00 40.52 C ATOM 462 CD2 PHE A 29 -7.241 -14.779 19.629 1.00 55.34 C ATOM 463 CE1 PHE A 29 -5.027 -15.985 18.508 1.00 32.12 C ATOM 464 CE2 PHE A 29 -6.726 -15.932 20.190 1.00 41.24 C ATOM 465 CZ PHE A 29 -5.618 -16.536 19.628 1.00 32.50 C ATOM 0 H PHE A 29 -8.484 -11.164 16.544 1.00 75.02 H new ATOM 0 HA PHE A 29 -8.279 -14.095 16.410 1.00 40.44 H new ATOM 0 HB2 PHE A 29 -6.447 -12.478 17.301 1.00 61.02 H new ATOM 0 HB3 PHE A 29 -7.487 -12.269 18.696 1.00 61.02 H new ATOM 0 HD1 PHE A 29 -5.082 -14.406 17.076 1.00 40.52 H new ATOM 0 HD2 PHE A 29 -8.108 -14.311 20.072 1.00 55.34 H new ATOM 0 HE1 PHE A 29 -4.160 -16.455 18.068 1.00 32.12 H new ATOM 0 HE2 PHE A 29 -7.189 -16.360 21.067 1.00 41.24 H new ATOM 0 HZ PHE A 29 -5.214 -17.438 20.064 1.00 32.50 H new ATOM 475 N LYS A 30 -10.498 -12.415 18.045 1.00 24.20 N ATOM 476 CA LYS A 30 -11.706 -12.512 18.855 1.00 1.13 C ATOM 477 C LYS A 30 -12.633 -13.600 18.322 1.00 2.14 C ATOM 478 O LYS A 30 -13.497 -14.099 19.043 1.00 5.11 O ATOM 479 CB LYS A 30 -12.439 -11.169 18.877 1.00 2.45 C ATOM 480 CG LYS A 30 -13.399 -10.980 17.715 1.00 24.25 C ATOM 481 CD LYS A 30 -14.823 -11.337 18.106 1.00 53.45 C ATOM 482 CE LYS A 30 -15.594 -11.917 16.930 1.00 54.11 C ATOM 483 NZ LYS A 30 -16.094 -10.853 16.015 1.00 61.50 N ATOM 0 H LYS A 30 -10.351 -11.501 17.616 1.00 24.20 H new ATOM 0 HA LYS A 30 -11.412 -12.775 19.871 1.00 1.13 H new ATOM 0 HB2 LYS A 30 -12.992 -11.082 19.812 1.00 2.45 H new ATOM 0 HB3 LYS A 30 -11.705 -10.364 18.865 1.00 2.45 H new ATOM 0 HG2 LYS A 30 -13.362 -9.945 17.376 1.00 24.25 H new ATOM 0 HG3 LYS A 30 -13.084 -11.601 16.877 1.00 24.25 H new ATOM 0 HD2 LYS A 30 -14.807 -12.058 18.923 1.00 53.45 H new ATOM 0 HD3 LYS A 30 -15.334 -10.448 18.475 1.00 53.45 H new ATOM 0 HE2 LYS A 30 -14.951 -12.600 16.375 1.00 54.11 H new ATOM 0 HE3 LYS A 30 -16.436 -12.502 17.301 1.00 54.11 H new ATOM 0 HZ1 LYS A 30 -16.614 -11.289 15.227 1.00 61.50 H new ATOM 0 HZ2 LYS A 30 -16.728 -10.216 16.538 1.00 61.50 H new ATOM 0 HZ3 LYS A 30 -15.289 -10.311 15.641 1.00 61.50 H new ATOM 497 N GLN A 31 -12.446 -13.963 17.058 1.00 42.04 N ATOM 498 CA GLN A 31 -13.265 -14.993 16.430 1.00 54.42 C ATOM 499 C GLN A 31 -13.154 -16.313 17.185 1.00 3.10 C ATOM 500 O GLN A 31 -14.065 -17.140 17.148 1.00 40.41 O ATOM 501 CB GLN A 31 -12.847 -15.189 14.972 1.00 50.44 C ATOM 502 CG GLN A 31 -13.658 -16.248 14.243 1.00 24.52 C ATOM 503 CD GLN A 31 -13.166 -16.490 12.830 1.00 61.32 C ATOM 504 OE1 GLN A 31 -12.220 -15.849 12.371 1.00 23.41 O ATOM 505 NE2 GLN A 31 -13.807 -17.419 12.130 1.00 31.24 N ATOM 0 H GLN A 31 -11.735 -13.559 16.448 1.00 42.04 H new ATOM 0 HA GLN A 31 -14.304 -14.664 16.461 1.00 54.42 H new ATOM 0 HB2 GLN A 31 -12.946 -14.241 14.444 1.00 50.44 H new ATOM 0 HB3 GLN A 31 -11.793 -15.464 14.939 1.00 50.44 H new ATOM 0 HG2 GLN A 31 -13.616 -17.182 14.803 1.00 24.52 H new ATOM 0 HG3 GLN A 31 -14.704 -15.942 14.212 1.00 24.52 H new ATOM 0 HE21 GLN A 31 -14.586 -17.927 12.549 1.00 31.24 H new ATOM 0 HE22 GLN A 31 -13.520 -17.625 11.173 1.00 31.24 H new ATOM 514 N SER A 32 -12.030 -16.504 17.869 1.00 34.34 N ATOM 515 CA SER A 32 -11.798 -17.726 18.630 1.00 24.33 C ATOM 516 C SER A 32 -12.418 -17.627 20.020 1.00 32.15 C ATOM 517 O SER A 32 -13.023 -18.580 20.512 1.00 33.34 O ATOM 518 CB SER A 32 -10.297 -18.001 18.748 1.00 72.24 C ATOM 519 OG SER A 32 -10.055 -19.279 19.310 1.00 73.21 O ATOM 0 H SER A 32 -11.267 -15.829 17.912 1.00 34.34 H new ATOM 0 HA SER A 32 -12.271 -18.551 18.098 1.00 24.33 H new ATOM 0 HB2 SER A 32 -9.834 -17.940 17.763 1.00 72.24 H new ATOM 0 HB3 SER A 32 -9.831 -17.234 19.367 1.00 72.24 H new ATOM 0 HG SER A 32 -9.089 -19.431 19.373 1.00 73.21 H new ATOM 525 N HIS A 33 -12.264 -16.466 20.649 1.00 25.34 N ATOM 526 CA HIS A 33 -12.809 -16.241 21.983 1.00 2.23 C ATOM 527 C HIS A 33 -14.334 -16.215 21.949 1.00 1.45 C ATOM 528 O HIS A 33 -14.934 -15.601 21.067 1.00 51.34 O ATOM 529 CB HIS A 33 -12.277 -14.928 22.559 1.00 32.03 C ATOM 530 CG HIS A 33 -12.276 -14.888 24.057 1.00 64.05 C ATOM 531 ND1 HIS A 33 -11.864 -15.948 24.837 1.00 11.42 N ATOM 532 CD2 HIS A 33 -12.637 -13.907 24.916 1.00 22.13 C ATOM 533 CE1 HIS A 33 -11.974 -15.621 26.112 1.00 10.35 C ATOM 534 NE2 HIS A 33 -12.440 -14.387 26.188 1.00 73.22 N ATOM 0 H HIS A 33 -11.766 -15.667 20.256 1.00 25.34 H new ATOM 0 HA HIS A 33 -12.492 -17.065 22.623 1.00 2.23 H new ATOM 0 HB2 HIS A 33 -11.261 -14.768 22.199 1.00 32.03 H new ATOM 0 HB3 HIS A 33 -12.882 -14.104 22.182 1.00 32.03 H new ATOM 0 HD2 HIS A 33 -13.010 -12.929 24.651 1.00 22.13 H new ATOM 0 HE1 HIS A 33 -11.725 -16.255 26.950 1.00 10.35 H new ATOM 0 HE2 HIS A 33 -12.624 -13.874 27.050 1.00 73.22 H new