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 58:sc= 0.317 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -77:sc= 0.976 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0323 (180deg=-0.234) USER MOD Single : A 31 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.29) 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=-0.0028) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.563 0.011 10.684 1.00 22.22 N ATOM 334 CA GLU A 20 1.106 0.028 10.744 1.00 24.34 C ATOM 335 C GLU A 20 0.564 -1.329 11.186 1.00 43.25 C ATOM 336 O GLU A 20 0.991 -2.371 10.689 1.00 72.15 O ATOM 337 CB GLU A 20 0.522 0.404 9.381 1.00 12.14 C ATOM 338 CG GLU A 20 -0.903 0.928 9.454 1.00 45.32 C ATOM 339 CD GLU A 20 -0.962 2.433 9.631 1.00 10.13 C ATOM 340 OE1 GLU A 20 -1.495 3.115 8.731 1.00 12.43 O ATOM 341 OE2 GLU A 20 -0.476 2.928 10.669 1.00 3.33 O ATOM 0 HA GLU A 20 0.806 0.776 11.478 1.00 24.34 H new ATOM 0 HB2 GLU A 20 1.156 1.161 8.920 1.00 12.14 H new ATOM 0 HB3 GLU A 20 0.546 -0.471 8.731 1.00 12.14 H new ATOM 0 HG2 GLU A 20 -1.435 0.652 8.544 1.00 45.32 H new ATOM 0 HG3 GLU A 20 -1.421 0.448 10.284 1.00 45.32 H new ATOM 348 N SER A 21 -0.378 -1.307 12.123 1.00 52.54 N ATOM 349 CA SER A 21 -0.976 -2.534 12.635 1.00 51.04 C ATOM 350 C SER A 21 -2.323 -2.249 13.292 1.00 1.12 C ATOM 351 O SER A 21 -2.465 -2.283 14.515 1.00 74.13 O ATOM 352 CB SER A 21 -0.037 -3.203 13.640 1.00 64.35 C ATOM 353 OG SER A 21 0.320 -2.308 14.679 1.00 62.24 O ATOM 0 H SER A 21 -0.744 -0.453 12.543 1.00 52.54 H new ATOM 0 HA SER A 21 -1.137 -3.209 11.794 1.00 51.04 H new ATOM 0 HB2 SER A 21 -0.521 -4.083 14.064 1.00 64.35 H new ATOM 0 HB3 SER A 21 0.862 -3.548 13.129 1.00 64.35 H new ATOM 0 HG SER A 21 -0.490 -1.989 15.128 1.00 62.24 H new ATOM 359 N PRO A 22 -3.336 -1.960 12.462 1.00 34.53 N ATOM 360 CA PRO A 22 -4.690 -1.664 12.939 1.00 34.14 C ATOM 361 C PRO A 22 -5.384 -2.894 13.516 1.00 2.54 C ATOM 362 O PRO A 22 -4.761 -3.940 13.704 1.00 41.41 O ATOM 363 CB PRO A 22 -5.414 -1.185 11.678 1.00 2.34 C ATOM 364 CG PRO A 22 -4.674 -1.820 10.552 1.00 24.04 C ATOM 365 CD PRO A 22 -3.239 -1.902 10.994 1.00 4.12 C ATOM 0 HA PRO A 22 -4.686 -0.934 13.748 1.00 34.14 H new ATOM 0 HB2 PRO A 22 -6.461 -1.487 11.684 1.00 2.34 H new ATOM 0 HB3 PRO A 22 -5.396 -0.098 11.600 1.00 2.34 H new ATOM 0 HG2 PRO A 22 -5.072 -2.811 10.333 1.00 24.04 H new ATOM 0 HG3 PRO A 22 -4.769 -1.230 9.641 1.00 24.04 H new ATOM 0 HD2 PRO A 22 -2.744 -2.785 10.589 1.00 4.12 H new ATOM 0 HD3 PRO A 22 -2.667 -1.035 10.663 1.00 4.12 H new ATOM 373 N LEU A 23 -6.676 -2.762 13.796 1.00 3.40 N ATOM 374 CA LEU A 23 -7.455 -3.863 14.352 1.00 44.23 C ATOM 375 C LEU A 23 -7.922 -4.809 13.250 1.00 14.15 C ATOM 376 O LEU A 23 -7.749 -6.024 13.347 1.00 12.20 O ATOM 377 CB LEU A 23 -8.661 -3.323 15.122 1.00 3.41 C ATOM 378 CG LEU A 23 -8.368 -2.742 16.506 1.00 21.32 C ATOM 379 CD1 LEU A 23 -7.645 -3.763 17.371 1.00 30.21 C ATOM 380 CD2 LEU A 23 -7.548 -1.466 16.387 1.00 51.12 C ATOM 0 H LEU A 23 -7.206 -1.903 13.647 1.00 3.40 H new ATOM 0 HA LEU A 23 -6.815 -4.420 15.037 1.00 44.23 H new ATOM 0 HB2 LEU A 23 -9.136 -2.550 14.518 1.00 3.41 H new ATOM 0 HB3 LEU A 23 -9.386 -4.129 15.234 1.00 3.41 H new ATOM 0 HG LEU A 23 -9.317 -2.497 16.984 1.00 21.32 H new ATOM 0 HD11 LEU A 23 -7.445 -3.332 18.352 1.00 30.21 H new ATOM 0 HD12 LEU A 23 -8.268 -4.650 17.485 1.00 30.21 H new ATOM 0 HD13 LEU A 23 -6.703 -4.040 16.897 1.00 30.21 H new ATOM 0 HD21 LEU A 23 -7.349 -1.067 17.382 1.00 51.12 H new ATOM 0 HD22 LEU A 23 -6.604 -1.685 15.889 1.00 51.12 H new ATOM 0 HD23 LEU A 23 -8.103 -0.730 15.805 1.00 51.12 H new ATOM 392 N SER A 24 -8.514 -4.243 12.203 1.00 32.33 N ATOM 393 CA SER A 24 -9.008 -5.036 11.084 1.00 75.41 C ATOM 394 C SER A 24 -7.923 -5.972 10.560 1.00 50.44 C ATOM 395 O SER A 24 -8.213 -7.056 10.054 1.00 54.42 O ATOM 396 CB SER A 24 -9.496 -4.121 9.959 1.00 71.30 C ATOM 397 OG SER A 24 -9.617 -4.832 8.739 1.00 23.42 O ATOM 0 H SER A 24 -8.663 -3.239 12.107 1.00 32.33 H new ATOM 0 HA SER A 24 -9.843 -5.640 11.439 1.00 75.41 H new ATOM 0 HB2 SER A 24 -10.460 -3.690 10.229 1.00 71.30 H new ATOM 0 HB3 SER A 24 -8.800 -3.292 9.833 1.00 71.30 H new ATOM 0 HG SER A 24 -9.932 -4.225 8.037 1.00 23.42 H new ATOM 403 N SER A 25 -6.671 -5.543 10.684 1.00 21.55 N ATOM 404 CA SER A 25 -5.541 -6.340 10.220 1.00 1.32 C ATOM 405 C SER A 25 -5.604 -7.755 10.787 1.00 51.21 C ATOM 406 O SER A 25 -5.478 -8.735 10.053 1.00 23.33 O ATOM 407 CB SER A 25 -4.223 -5.676 10.622 1.00 5.40 C ATOM 408 OG SER A 25 -4.009 -5.770 12.020 1.00 52.12 O ATOM 0 H SER A 25 -6.414 -4.649 11.102 1.00 21.55 H new ATOM 0 HA SER A 25 -5.593 -6.401 9.133 1.00 1.32 H new ATOM 0 HB2 SER A 25 -3.397 -6.150 10.092 1.00 5.40 H new ATOM 0 HB3 SER A 25 -4.234 -4.628 10.322 1.00 5.40 H new ATOM 0 HG SER A 25 -4.567 -5.110 12.481 1.00 52.12 H new ATOM 414 N ASP A 26 -5.800 -7.852 12.097 1.00 35.11 N ATOM 415 CA ASP A 26 -5.882 -9.146 12.764 1.00 22.40 C ATOM 416 C ASP A 26 -7.320 -9.654 12.792 1.00 71.02 C ATOM 417 O ASP A 26 -7.562 -10.857 12.881 1.00 75.25 O ATOM 418 CB ASP A 26 -5.336 -9.045 14.189 1.00 20.02 C ATOM 419 CG ASP A 26 -3.821 -9.015 14.228 1.00 23.00 C ATOM 420 OD1 ASP A 26 -3.216 -10.045 14.592 1.00 23.24 O ATOM 421 OD2 ASP A 26 -3.240 -7.962 13.893 1.00 2.33 O ATOM 0 H ASP A 26 -5.905 -7.050 12.718 1.00 35.11 H new ATOM 0 HA ASP A 26 -5.276 -9.856 12.200 1.00 22.40 H new ATOM 0 HB2 ASP A 26 -5.727 -8.144 14.661 1.00 20.02 H new ATOM 0 HB3 ASP A 26 -5.695 -9.892 14.773 1.00 20.02 H new ATOM 426 N ALA A 27 -8.271 -8.728 12.717 1.00 65.15 N ATOM 427 CA ALA A 27 -9.684 -9.082 12.732 1.00 15.32 C ATOM 428 C ALA A 27 -10.022 -10.043 11.598 1.00 74.40 C ATOM 429 O ALA A 27 -11.005 -10.782 11.670 1.00 12.11 O ATOM 430 CB ALA A 27 -10.543 -7.829 12.638 1.00 61.00 C ATOM 0 H ALA A 27 -8.088 -7.727 12.645 1.00 65.15 H new ATOM 0 HA ALA A 27 -9.897 -9.586 13.675 1.00 15.32 H new ATOM 0 HB1 ALA A 27 -11.597 -8.108 12.650 1.00 61.00 H new ATOM 0 HB2 ALA A 27 -10.330 -7.178 13.486 1.00 61.00 H new ATOM 0 HB3 ALA A 27 -10.318 -7.302 11.711 1.00 61.00 H new ATOM 436 N ILE A 28 -9.203 -10.029 10.552 1.00 10.41 N ATOM 437 CA ILE A 28 -9.416 -10.900 9.403 1.00 22.13 C ATOM 438 C ILE A 28 -9.458 -12.365 9.825 1.00 42.03 C ATOM 439 O ILE A 28 -10.136 -13.182 9.202 1.00 33.11 O ATOM 440 CB ILE A 28 -8.314 -10.714 8.344 1.00 42.24 C ATOM 441 CG1 ILE A 28 -6.973 -11.224 8.875 1.00 31.43 C ATOM 442 CG2 ILE A 28 -8.208 -9.250 7.941 1.00 23.45 C ATOM 443 CD1 ILE A 28 -5.842 -11.103 7.878 1.00 1.35 C ATOM 0 H ILE A 28 -8.385 -9.424 10.477 1.00 10.41 H new ATOM 0 HA ILE A 28 -10.376 -10.621 8.969 1.00 22.13 H new ATOM 0 HB ILE A 28 -8.578 -11.296 7.461 1.00 42.24 H new ATOM 0 HG12 ILE A 28 -6.713 -10.668 9.776 1.00 31.43 H new ATOM 0 HG13 ILE A 28 -7.080 -12.269 9.165 1.00 31.43 H new ATOM 0 HG21 ILE A 28 -7.425 -9.135 7.192 1.00 23.45 H new ATOM 0 HG22 ILE A 28 -9.159 -8.917 7.526 1.00 23.45 H new ATOM 0 HG23 ILE A 28 -7.964 -8.648 8.817 1.00 23.45 H new ATOM 0 HD11 ILE A 28 -4.923 -11.483 8.323 1.00 1.35 H new ATOM 0 HD12 ILE A 28 -6.080 -11.682 6.986 1.00 1.35 H new ATOM 0 HD13 ILE A 28 -5.707 -10.056 7.606 1.00 1.35 H new ATOM 455 N PHE A 29 -8.729 -12.690 10.887 1.00 31.34 N ATOM 456 CA PHE A 29 -8.683 -14.057 11.394 1.00 74.14 C ATOM 457 C PHE A 29 -9.676 -14.247 12.537 1.00 62.10 C ATOM 458 O PHE A 29 -9.903 -15.366 12.998 1.00 54.11 O ATOM 459 CB PHE A 29 -7.270 -14.401 11.868 1.00 42.21 C ATOM 460 CG PHE A 29 -7.030 -15.876 12.017 1.00 45.04 C ATOM 461 CD1 PHE A 29 -6.593 -16.632 10.941 1.00 73.23 C ATOM 462 CD2 PHE A 29 -7.241 -16.507 13.232 1.00 5.52 C ATOM 463 CE1 PHE A 29 -6.371 -17.990 11.074 1.00 2.12 C ATOM 464 CE2 PHE A 29 -7.019 -17.864 13.372 1.00 54.42 C ATOM 465 CZ PHE A 29 -6.585 -18.606 12.291 1.00 32.53 C ATOM 0 H PHE A 29 -8.162 -12.026 11.414 1.00 31.34 H new ATOM 0 HA PHE A 29 -8.959 -14.729 10.581 1.00 74.14 H new ATOM 0 HB2 PHE A 29 -6.549 -13.993 11.160 1.00 42.21 H new ATOM 0 HB3 PHE A 29 -7.088 -13.913 12.825 1.00 42.21 H new ATOM 0 HD1 PHE A 29 -6.424 -16.155 9.987 1.00 73.23 H new ATOM 0 HD2 PHE A 29 -7.583 -15.932 14.080 1.00 5.52 H new ATOM 0 HE1 PHE A 29 -6.031 -18.568 10.227 1.00 2.12 H new ATOM 0 HE2 PHE A 29 -7.185 -18.343 14.325 1.00 54.42 H new ATOM 0 HZ PHE A 29 -6.413 -19.667 12.398 1.00 32.53 H new ATOM 475 N LYS A 30 -10.264 -13.146 12.991 1.00 1.41 N ATOM 476 CA LYS A 30 -11.233 -13.188 14.080 1.00 63.11 C ATOM 477 C LYS A 30 -12.341 -14.193 13.783 1.00 54.23 C ATOM 478 O LYS A 30 -12.927 -14.772 14.697 1.00 12.31 O ATOM 479 CB LYS A 30 -11.835 -11.800 14.308 1.00 35.13 C ATOM 480 CG LYS A 30 -12.829 -11.750 15.456 1.00 1.21 C ATOM 481 CD LYS A 30 -13.092 -10.322 15.904 1.00 4.20 C ATOM 482 CE LYS A 30 -12.041 -9.846 16.896 1.00 63.44 C ATOM 483 NZ LYS A 30 -12.179 -10.520 18.216 1.00 31.42 N ATOM 0 H LYS A 30 -10.086 -12.212 12.621 1.00 1.41 H new ATOM 0 HA LYS A 30 -10.713 -13.504 14.984 1.00 63.11 H new ATOM 0 HB2 LYS A 30 -11.030 -11.092 14.504 1.00 35.13 H new ATOM 0 HB3 LYS A 30 -12.331 -11.474 13.394 1.00 35.13 H new ATOM 0 HG2 LYS A 30 -13.766 -12.214 15.148 1.00 1.21 H new ATOM 0 HG3 LYS A 30 -12.447 -12.331 16.295 1.00 1.21 H new ATOM 0 HD2 LYS A 30 -13.099 -9.663 15.036 1.00 4.20 H new ATOM 0 HD3 LYS A 30 -14.080 -10.259 16.361 1.00 4.20 H new ATOM 0 HE2 LYS A 30 -11.047 -10.038 16.492 1.00 63.44 H new ATOM 0 HE3 LYS A 30 -12.128 -8.768 17.028 1.00 63.44 H new ATOM 0 HZ1 LYS A 30 -11.684 -9.965 18.943 1.00 31.42 H new ATOM 0 HZ2 LYS A 30 -13.186 -10.595 18.464 1.00 31.42 H new ATOM 0 HZ3 LYS A 30 -11.763 -11.472 18.165 1.00 31.42 H new ATOM 497 N GLN A 31 -12.622 -14.395 12.499 1.00 12.05 N ATOM 498 CA GLN A 31 -13.660 -15.331 12.083 1.00 11.34 C ATOM 499 C GLN A 31 -13.348 -16.742 12.571 1.00 53.30 C ATOM 500 O GLN A 31 -14.252 -17.507 12.908 1.00 50.42 O ATOM 501 CB GLN A 31 -13.801 -15.324 10.560 1.00 34.23 C ATOM 502 CG GLN A 31 -14.756 -14.260 10.042 1.00 22.43 C ATOM 503 CD GLN A 31 -16.163 -14.425 10.583 1.00 65.54 C ATOM 504 OE1 GLN A 31 -16.749 -13.484 11.118 1.00 24.21 O ATOM 505 NE2 GLN A 31 -16.713 -15.626 10.445 1.00 61.03 N ATOM 0 H GLN A 31 -12.146 -13.924 11.730 1.00 12.05 H new ATOM 0 HA GLN A 31 -14.602 -15.012 12.529 1.00 11.34 H new ATOM 0 HB2 GLN A 31 -12.819 -15.168 10.113 1.00 34.23 H new ATOM 0 HB3 GLN A 31 -14.148 -16.303 10.231 1.00 34.23 H new ATOM 0 HG2 GLN A 31 -14.379 -13.275 10.316 1.00 22.43 H new ATOM 0 HG3 GLN A 31 -14.783 -14.300 8.953 1.00 22.43 H new ATOM 0 HE21 GLN A 31 -16.191 -16.378 9.995 1.00 61.03 H new ATOM 0 HE22 GLN A 31 -17.658 -15.797 10.789 1.00 61.03 H new ATOM 514 N SER A 32 -12.063 -17.080 12.606 1.00 73.13 N ATOM 515 CA SER A 32 -11.632 -18.401 13.048 1.00 34.01 C ATOM 516 C SER A 32 -11.531 -18.458 14.569 1.00 34.24 C ATOM 517 O SER A 32 -12.068 -19.366 15.205 1.00 30.21 O ATOM 518 CB SER A 32 -10.282 -18.756 12.422 1.00 33.44 C ATOM 519 OG SER A 32 -10.410 -18.983 11.029 1.00 23.13 O ATOM 0 H SER A 32 -11.302 -16.457 12.334 1.00 73.13 H new ATOM 0 HA SER A 32 -12.377 -19.127 12.723 1.00 34.01 H new ATOM 0 HB2 SER A 32 -9.572 -17.948 12.598 1.00 33.44 H new ATOM 0 HB3 SER A 32 -9.877 -19.646 12.903 1.00 33.44 H new ATOM 0 HG SER A 32 -9.533 -19.206 10.652 1.00 23.13 H new ATOM 525 N HIS A 33 -10.839 -17.482 15.147 1.00 13.54 N ATOM 526 CA HIS A 33 -10.667 -17.419 16.594 1.00 35.25 C ATOM 527 C HIS A 33 -12.019 -17.427 17.303 1.00 62.31 C ATOM 528 O HIS A 33 -12.237 -18.203 18.234 1.00 13.11 O ATOM 529 CB HIS A 33 -9.883 -16.166 16.983 1.00 44.35 C ATOM 530 CG HIS A 33 -9.108 -16.314 18.256 1.00 74.20 C ATOM 531 ND1 HIS A 33 -7.751 -16.089 18.342 1.00 64.42 N ATOM 532 CD2 HIS A 33 -9.509 -16.665 19.500 1.00 34.41 C ATOM 533 CE1 HIS A 33 -7.350 -16.298 19.583 1.00 3.22 C ATOM 534 NE2 HIS A 33 -8.398 -16.648 20.306 1.00 0.04 N ATOM 0 H HIS A 33 -10.388 -16.723 14.636 1.00 13.54 H new ATOM 0 HA HIS A 33 -10.107 -18.300 16.906 1.00 35.25 H new ATOM 0 HB2 HIS A 33 -9.195 -15.913 16.176 1.00 44.35 H new ATOM 0 HB3 HIS A 33 -10.576 -15.331 17.085 1.00 44.35 H new ATOM 0 HD2 HIS A 33 -10.516 -16.912 19.802 1.00 34.41 H new ATOM 0 HE1 HIS A 33 -6.337 -16.199 19.945 1.00 3.22 H new ATOM 0 HE2 HIS A 33 -8.384 -16.870 21.302 1.00 0.04 H new