USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 90:sc= 0.893 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 7.613 1.707 12.777 1.00 0.00 N ATOM 392 CA GLY A 29 8.471 2.214 11.719 1.00 0.00 C ATOM 393 C GLY A 29 8.364 3.736 11.608 1.00 0.00 C ATOM 394 O GLY A 29 9.376 4.428 11.508 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.505 1.932 11.918 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.193 1.756 10.770 1.00 0.00 H new ATOM 398 N MET A 30 7.128 4.214 11.631 1.00 0.00 N ATOM 399 CA MET A 30 6.876 5.641 11.534 1.00 0.00 C ATOM 400 C MET A 30 7.514 6.392 12.705 1.00 0.00 C ATOM 401 O MET A 30 8.250 7.356 12.501 1.00 0.00 O ATOM 402 CB MET A 30 5.367 5.894 11.526 1.00 0.00 C ATOM 403 CG MET A 30 4.808 5.831 10.104 1.00 0.00 C ATOM 404 SD MET A 30 5.200 7.334 9.225 1.00 0.00 S ATOM 405 CE MET A 30 5.384 6.687 7.572 1.00 0.00 C ATOM 0 H MET A 30 6.291 3.638 11.715 1.00 0.00 H new ATOM 0 HA MET A 30 7.319 6.007 10.608 1.00 0.00 H new ATOM 0 HB2 MET A 30 4.867 5.153 12.150 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.156 6.871 11.960 1.00 0.00 H new ATOM 0 HG2 MET A 30 5.226 4.973 9.578 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.728 5.690 10.135 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.632 7.499 6.889 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.182 5.945 7.558 1.00 0.00 H new ATOM 0 HE3 MET A 30 4.450 6.221 7.258 1.00 0.00 H new ATOM 413 N ILE A 31 7.209 5.920 13.904 1.00 0.00 N ATOM 414 CA ILE A 31 7.743 6.535 15.108 1.00 0.00 C ATOM 415 C ILE A 31 9.269 6.588 15.013 1.00 0.00 C ATOM 416 O ILE A 31 9.866 7.653 15.156 1.00 0.00 O ATOM 417 CB ILE A 31 7.228 5.810 16.353 1.00 0.00 C ATOM 418 CG1 ILE A 31 7.763 6.464 17.628 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.557 4.317 16.294 1.00 0.00 C ATOM 420 CD1 ILE A 31 7.292 5.708 18.873 1.00 0.00 C ATOM 0 H ILE A 31 6.599 5.119 14.068 1.00 0.00 H new ATOM 0 HA ILE A 31 7.393 7.563 15.199 1.00 0.00 H new ATOM 0 HB ILE A 31 6.142 5.900 16.376 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.852 6.484 17.601 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.427 7.500 17.678 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.180 3.826 17.191 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.089 3.876 15.414 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.637 4.185 16.235 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.687 6.194 19.765 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.203 5.711 18.910 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.651 4.680 18.832 1.00 0.00 H new ATOM 431 N SER A 32 9.856 5.424 14.775 1.00 0.00 N ATOM 432 CA SER A 32 11.301 5.325 14.660 1.00 0.00 C ATOM 433 C SER A 32 11.842 6.495 13.837 1.00 0.00 C ATOM 434 O SER A 32 12.930 7.001 14.110 1.00 0.00 O ATOM 435 CB SER A 32 11.713 3.995 14.027 1.00 0.00 C ATOM 436 OG SER A 32 12.565 3.237 14.882 1.00 0.00 O ATOM 0 H SER A 32 9.357 4.542 14.659 1.00 0.00 H new ATOM 0 HA SER A 32 11.727 5.367 15.662 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.821 3.413 13.795 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.224 4.186 13.083 1.00 0.00 H new ATOM 0 HG SER A 32 12.804 2.395 14.442 1.00 0.00 H new ATOM 441 N GLY A 33 11.059 6.892 12.844 1.00 0.00 N ATOM 442 CA GLY A 33 11.446 7.993 11.979 1.00 0.00 C ATOM 443 C GLY A 33 11.268 9.336 12.689 1.00 0.00 C ATOM 444 O GLY A 33 12.104 10.229 12.555 1.00 0.00 O ATOM 0 H GLY A 33 10.158 6.470 12.620 1.00 0.00 H new ATOM 0 HA2 GLY A 33 12.486 7.873 11.675 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.844 7.975 11.070 1.00 0.00 H new ATOM 448 N TRP A 34 10.173 9.438 13.428 1.00 0.00 N ATOM 449 CA TRP A 34 9.875 10.658 14.159 1.00 0.00 C ATOM 450 C TRP A 34 11.008 10.900 15.159 1.00 0.00 C ATOM 451 O TRP A 34 11.645 11.951 15.139 1.00 0.00 O ATOM 452 CB TRP A 34 8.499 10.577 14.824 1.00 0.00 C ATOM 453 CG TRP A 34 7.957 11.926 15.300 1.00 0.00 C ATOM 454 CD1 TRP A 34 7.890 13.076 14.616 1.00 0.00 C ATOM 455 CD2 TRP A 34 7.407 12.221 16.601 1.00 0.00 C ATOM 456 NE1 TRP A 34 7.339 14.086 15.377 1.00 0.00 N ATOM 457 CE2 TRP A 34 7.035 13.549 16.623 1.00 0.00 C ATOM 458 CE3 TRP A 34 7.229 11.392 17.722 1.00 0.00 C ATOM 459 CZ2 TRP A 34 6.462 14.166 17.740 1.00 0.00 C ATOM 460 CZ3 TRP A 34 6.654 12.023 18.832 1.00 0.00 C ATOM 461 CH2 TRP A 34 6.274 13.359 18.870 1.00 0.00 C ATOM 0 H TRP A 34 9.482 8.696 13.536 1.00 0.00 H new ATOM 0 HA TRP A 34 9.821 11.510 13.481 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.791 10.141 14.119 1.00 0.00 H new ATOM 0 HB3 TRP A 34 8.558 9.900 15.676 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.225 13.197 13.597 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.183 15.049 15.080 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.513 10.350 17.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 6.180 15.208 17.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 6.495 11.430 19.720 1.00 0.00 H new ATOM 0 HH2 TRP A 34 5.836 13.773 19.766 1.00 0.00 H new ATOM 471 N ALA A 35 11.225 9.907 16.010 1.00 0.00 N ATOM 472 CA ALA A 35 12.270 9.998 17.015 1.00 0.00 C ATOM 473 C ALA A 35 13.622 10.184 16.324 1.00 0.00 C ATOM 474 O ALA A 35 14.463 10.950 16.791 1.00 0.00 O ATOM 475 CB ALA A 35 12.234 8.753 17.903 1.00 0.00 C ATOM 0 H ALA A 35 10.695 9.036 16.024 1.00 0.00 H new ATOM 0 HA ALA A 35 12.109 10.862 17.659 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.018 8.821 18.657 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.263 8.684 18.394 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.395 7.865 17.292 1.00 0.00 H new ATOM 481 N SER A 36 13.790 9.467 15.221 1.00 0.00 N ATOM 482 CA SER A 36 15.026 9.542 14.461 1.00 0.00 C ATOM 483 C SER A 36 15.285 10.987 14.026 1.00 0.00 C ATOM 484 O SER A 36 16.430 11.437 14.007 1.00 0.00 O ATOM 485 CB SER A 36 14.979 8.621 13.241 1.00 0.00 C ATOM 486 OG SER A 36 15.497 7.325 13.530 1.00 0.00 O ATOM 0 H SER A 36 13.091 8.832 14.836 1.00 0.00 H new ATOM 0 HA SER A 36 15.843 9.210 15.102 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.950 8.531 12.894 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.551 9.067 12.428 1.00 0.00 H new ATOM 0 HG SER A 36 14.771 6.745 13.842 1.00 0.00 H new ATOM 491 N GLY A 37 14.204 11.671 13.686 1.00 0.00 N ATOM 492 CA GLY A 37 14.300 13.055 13.252 1.00 0.00 C ATOM 493 C GLY A 37 14.661 13.972 14.422 1.00 0.00 C ATOM 494 O GLY A 37 15.601 14.761 14.329 1.00 0.00 O ATOM 0 H GLY A 37 13.257 11.294 13.702 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.054 13.143 12.470 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.351 13.370 12.817 1.00 0.00 H new ATOM 498 N LEU A 38 13.898 13.838 15.496 1.00 0.00 N ATOM 499 CA LEU A 38 14.126 14.645 16.683 1.00 0.00 C ATOM 500 C LEU A 38 15.552 14.414 17.184 1.00 0.00 C ATOM 501 O LEU A 38 16.293 15.367 17.425 1.00 0.00 O ATOM 502 CB LEU A 38 13.052 14.367 17.735 1.00 0.00 C ATOM 503 CG LEU A 38 11.602 14.452 17.252 1.00 0.00 C ATOM 504 CD1 LEU A 38 10.714 13.458 18.003 1.00 0.00 C ATOM 505 CD2 LEU A 38 11.073 15.885 17.356 1.00 0.00 C ATOM 0 H LEU A 38 13.120 13.182 15.570 1.00 0.00 H new ATOM 0 HA LEU A 38 14.039 15.705 16.445 1.00 0.00 H new ATOM 0 HB2 LEU A 38 13.220 13.370 18.143 1.00 0.00 H new ATOM 0 HB3 LEU A 38 13.183 15.073 18.555 1.00 0.00 H new ATOM 0 HG LEU A 38 11.576 14.174 16.198 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.689 13.539 17.640 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.079 12.445 17.835 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.740 13.681 19.070 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.041 15.918 17.007 1.00 0.00 H new ATOM 0 HD22 LEU A 38 11.115 16.214 18.394 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.685 16.544 16.741 1.00 0.00 H new ATOM 516 N ALA A 39 15.897 13.142 17.327 1.00 0.00 N ATOM 517 CA ALA A 39 17.222 12.773 17.796 1.00 0.00 C ATOM 518 C ALA A 39 18.261 13.186 16.752 1.00 0.00 C ATOM 519 O ALA A 39 19.418 13.440 17.088 1.00 0.00 O ATOM 520 CB ALA A 39 17.260 11.273 18.095 1.00 0.00 C ATOM 0 H ALA A 39 15.281 12.354 17.126 1.00 0.00 H new ATOM 0 HA ALA A 39 17.460 13.295 18.723 1.00 0.00 H new ATOM 0 HB1 ALA A 39 18.254 10.997 18.447 1.00 0.00 H new ATOM 0 HB2 ALA A 39 16.525 11.037 18.864 1.00 0.00 H new ATOM 0 HB3 ALA A 39 17.028 10.715 17.188 1.00 0.00 H new ATOM 526 N GLY A 40 17.813 13.242 15.507 1.00 0.00 N ATOM 527 CA GLY A 40 18.689 13.620 14.412 1.00 0.00 C ATOM 528 C GLY A 40 18.894 15.135 14.371 1.00 0.00 C ATOM 529 O GLY A 40 18.564 15.785 13.381 1.00 0.00 O ATOM 0 H GLY A 40 16.854 13.032 15.232 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.652 13.122 14.524 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.263 13.282 13.468 1.00 0.00 H new ATOM 533 N MET A 41 19.439 15.655 15.462 1.00 0.00 N ATOM 534 CA MET A 41 19.694 17.082 15.564 1.00 0.00 C ATOM 535 C MET A 41 18.389 17.878 15.485 1.00 0.00 C ATOM 536 O MET A 41 18.021 18.571 16.432 1.00 0.00 O ATOM 537 CB MET A 41 20.628 17.517 14.434 1.00 0.00 C ATOM 538 CG MET A 41 22.026 17.830 14.968 1.00 0.00 C ATOM 539 SD MET A 41 23.048 18.485 13.659 1.00 0.00 S ATOM 540 CE MET A 41 24.547 17.559 13.943 1.00 0.00 C ATOM 0 H MET A 41 19.711 15.113 16.283 1.00 0.00 H new ATOM 0 HA MET A 41 20.162 17.281 16.528 1.00 0.00 H new ATOM 0 HB2 MET A 41 20.689 16.728 13.684 1.00 0.00 H new ATOM 0 HB3 MET A 41 20.219 18.397 13.938 1.00 0.00 H new ATOM 0 HG2 MET A 41 21.960 18.550 15.784 1.00 0.00 H new ATOM 0 HG3 MET A 41 22.479 16.927 15.376 1.00 0.00 H new ATOM 0 HE1 MET A 41 25.298 17.847 13.207 1.00 0.00 H new ATOM 0 HE2 MET A 41 24.921 17.771 14.945 1.00 0.00 H new ATOM 0 HE3 MET A 41 24.339 16.493 13.851 1.00 0.00 H new