USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -154:sc= -0.0972 (180deg=-0.429) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 2.282 9.135 12.853 1.00 0.00 N ATOM 392 CA GLY A 29 3.635 9.487 12.458 1.00 0.00 C ATOM 393 C GLY A 29 4.616 9.279 13.614 1.00 0.00 C ATOM 394 O GLY A 29 5.830 9.315 13.418 1.00 0.00 O ATOM 0 HA2 GLY A 29 3.938 8.880 11.605 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.664 10.527 12.135 1.00 0.00 H new ATOM 398 N MET A 30 4.053 9.066 14.795 1.00 0.00 N ATOM 399 CA MET A 30 4.862 8.853 15.982 1.00 0.00 C ATOM 400 C MET A 30 5.836 7.691 15.780 1.00 0.00 C ATOM 401 O MET A 30 6.961 7.727 16.276 1.00 0.00 O ATOM 402 CB MET A 30 3.951 8.554 17.175 1.00 0.00 C ATOM 403 CG MET A 30 3.516 9.846 17.869 1.00 0.00 C ATOM 404 SD MET A 30 4.783 10.387 19.002 1.00 0.00 S ATOM 405 CE MET A 30 4.352 12.112 19.151 1.00 0.00 C ATOM 0 H MET A 30 3.046 9.037 14.954 1.00 0.00 H new ATOM 0 HA MET A 30 5.439 9.758 16.172 1.00 0.00 H new ATOM 0 HB2 MET A 30 3.072 8.004 16.838 1.00 0.00 H new ATOM 0 HB3 MET A 30 4.474 7.914 17.885 1.00 0.00 H new ATOM 0 HG2 MET A 30 3.326 10.621 17.126 1.00 0.00 H new ATOM 0 HG3 MET A 30 2.582 9.683 18.406 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.049 12.604 19.829 1.00 0.00 H new ATOM 0 HE2 MET A 30 4.403 12.586 18.171 1.00 0.00 H new ATOM 0 HE3 MET A 30 3.339 12.201 19.544 1.00 0.00 H new ATOM 413 N ILE A 31 5.369 6.687 15.053 1.00 0.00 N ATOM 414 CA ILE A 31 6.184 5.517 14.780 1.00 0.00 C ATOM 415 C ILE A 31 7.509 5.958 14.155 1.00 0.00 C ATOM 416 O ILE A 31 8.580 5.611 14.650 1.00 0.00 O ATOM 417 CB ILE A 31 5.409 4.509 13.929 1.00 0.00 C ATOM 418 CG1 ILE A 31 6.250 3.261 13.654 1.00 0.00 C ATOM 419 CG2 ILE A 31 4.904 5.156 12.637 1.00 0.00 C ATOM 420 CD1 ILE A 31 5.494 2.277 12.759 1.00 0.00 C ATOM 0 H ILE A 31 4.435 6.660 14.644 1.00 0.00 H new ATOM 0 HA ILE A 31 6.425 4.997 15.707 1.00 0.00 H new ATOM 0 HB ILE A 31 4.533 4.189 14.493 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.187 3.547 13.176 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.508 2.777 14.596 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.357 4.418 12.050 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.244 5.988 12.881 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.752 5.523 12.058 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.114 1.399 12.579 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.570 1.974 13.251 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.259 2.756 11.809 1.00 0.00 H new ATOM 431 N SER A 32 7.393 6.719 13.075 1.00 0.00 N ATOM 432 CA SER A 32 8.569 7.212 12.377 1.00 0.00 C ATOM 433 C SER A 32 9.589 7.746 13.384 1.00 0.00 C ATOM 434 O SER A 32 10.783 7.470 13.268 1.00 0.00 O ATOM 435 CB SER A 32 8.194 8.303 11.372 1.00 0.00 C ATOM 436 OG SER A 32 8.863 8.131 10.126 1.00 0.00 O ATOM 0 H SER A 32 6.503 7.006 12.667 1.00 0.00 H new ATOM 0 HA SER A 32 9.013 6.383 11.825 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.116 8.292 11.210 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.444 9.280 11.786 1.00 0.00 H new ATOM 0 HG SER A 32 8.597 8.845 9.510 1.00 0.00 H new ATOM 441 N GLY A 33 9.083 8.500 14.349 1.00 0.00 N ATOM 442 CA GLY A 33 9.937 9.075 15.375 1.00 0.00 C ATOM 443 C GLY A 33 10.591 7.980 16.221 1.00 0.00 C ATOM 444 O GLY A 33 11.770 8.073 16.558 1.00 0.00 O ATOM 0 H GLY A 33 8.093 8.726 14.442 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.708 9.689 14.909 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.350 9.733 16.016 1.00 0.00 H new ATOM 448 N TRP A 34 9.797 6.968 16.538 1.00 0.00 N ATOM 449 CA TRP A 34 10.283 5.857 17.338 1.00 0.00 C ATOM 450 C TRP A 34 11.502 5.261 16.628 1.00 0.00 C ATOM 451 O TRP A 34 12.575 5.151 17.217 1.00 0.00 O ATOM 452 CB TRP A 34 9.175 4.832 17.584 1.00 0.00 C ATOM 453 CG TRP A 34 9.512 3.798 18.661 1.00 0.00 C ATOM 454 CD1 TRP A 34 10.000 4.016 19.891 1.00 0.00 C ATOM 455 CD2 TRP A 34 9.364 2.366 18.556 1.00 0.00 C ATOM 456 NE1 TRP A 34 10.177 2.835 20.581 1.00 0.00 N ATOM 457 CE2 TRP A 34 9.778 1.800 19.744 1.00 0.00 C ATOM 458 CE3 TRP A 34 8.895 1.577 17.491 1.00 0.00 C ATOM 459 CZ2 TRP A 34 9.765 0.420 19.981 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.890 0.199 17.743 1.00 0.00 C ATOM 461 CH2 TRP A 34 9.303 -0.386 18.933 1.00 0.00 C ATOM 0 H TRP A 34 8.820 6.894 16.255 1.00 0.00 H new ATOM 0 HA TRP A 34 10.588 6.199 18.327 1.00 0.00 H new ATOM 0 HB2 TRP A 34 8.265 5.358 17.872 1.00 0.00 H new ATOM 0 HB3 TRP A 34 8.961 4.312 16.650 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.226 4.993 20.291 1.00 0.00 H new ATOM 0 HE1 TRP A 34 10.535 2.739 21.531 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.565 2.000 16.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.093 0.000 20.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 8.541 -0.454 16.957 1.00 0.00 H new ATOM 0 HH2 TRP A 34 9.268 -1.459 19.050 1.00 0.00 H new ATOM 471 N ALA A 35 11.292 4.894 15.371 1.00 0.00 N ATOM 472 CA ALA A 35 12.360 4.312 14.575 1.00 0.00 C ATOM 473 C ALA A 35 13.499 5.325 14.440 1.00 0.00 C ATOM 474 O ALA A 35 14.670 4.950 14.438 1.00 0.00 O ATOM 475 CB ALA A 35 11.804 3.874 13.218 1.00 0.00 C ATOM 0 H ALA A 35 10.400 4.988 14.885 1.00 0.00 H new ATOM 0 HA ALA A 35 12.764 3.425 15.063 1.00 0.00 H new ATOM 0 HB1 ALA A 35 12.604 3.437 12.621 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.018 3.134 13.369 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.393 4.739 12.697 1.00 0.00 H new ATOM 481 N SER A 36 13.114 6.588 14.329 1.00 0.00 N ATOM 482 CA SER A 36 14.089 7.658 14.193 1.00 0.00 C ATOM 483 C SER A 36 15.019 7.675 15.408 1.00 0.00 C ATOM 484 O SER A 36 16.211 7.953 15.277 1.00 0.00 O ATOM 485 CB SER A 36 13.399 9.013 14.033 1.00 0.00 C ATOM 486 OG SER A 36 13.820 9.691 12.851 1.00 0.00 O ATOM 0 H SER A 36 12.141 6.895 14.330 1.00 0.00 H new ATOM 0 HA SER A 36 14.679 7.473 13.295 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.319 8.868 14.003 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.613 9.634 14.903 1.00 0.00 H new ATOM 0 HG SER A 36 13.355 10.551 12.784 1.00 0.00 H new ATOM 491 N GLY A 37 14.439 7.376 16.561 1.00 0.00 N ATOM 492 CA GLY A 37 15.203 7.354 17.798 1.00 0.00 C ATOM 493 C GLY A 37 16.102 6.119 17.865 1.00 0.00 C ATOM 494 O GLY A 37 17.277 6.221 18.214 1.00 0.00 O ATOM 0 H GLY A 37 13.450 7.147 16.665 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.812 8.255 17.870 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.523 7.360 18.650 1.00 0.00 H new ATOM 498 N LEU A 38 15.516 4.980 17.526 1.00 0.00 N ATOM 499 CA LEU A 38 16.250 3.726 17.544 1.00 0.00 C ATOM 500 C LEU A 38 17.422 3.812 16.565 1.00 0.00 C ATOM 501 O LEU A 38 18.560 3.515 16.925 1.00 0.00 O ATOM 502 CB LEU A 38 15.309 2.550 17.276 1.00 0.00 C ATOM 503 CG LEU A 38 14.079 2.456 18.180 1.00 0.00 C ATOM 504 CD1 LEU A 38 12.919 1.768 17.457 1.00 0.00 C ATOM 505 CD2 LEU A 38 14.420 1.766 19.501 1.00 0.00 C ATOM 0 H LEU A 38 14.541 4.899 17.237 1.00 0.00 H new ATOM 0 HA LEU A 38 16.673 3.546 18.532 1.00 0.00 H new ATOM 0 HB2 LEU A 38 14.971 2.609 16.241 1.00 0.00 H new ATOM 0 HB3 LEU A 38 15.878 1.626 17.373 1.00 0.00 H new ATOM 0 HG LEU A 38 13.754 3.468 18.421 1.00 0.00 H new ATOM 0 HD11 LEU A 38 12.057 1.714 18.122 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.655 2.339 16.567 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.217 0.761 17.167 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.528 1.713 20.125 1.00 0.00 H new ATOM 0 HD22 LEU A 38 14.784 0.758 19.302 1.00 0.00 H new ATOM 0 HD23 LEU A 38 15.192 2.335 20.020 1.00 0.00 H new ATOM 516 N ALA A 39 17.103 4.220 15.345 1.00 0.00 N ATOM 517 CA ALA A 39 18.115 4.349 14.311 1.00 0.00 C ATOM 518 C ALA A 39 19.081 5.475 14.685 1.00 0.00 C ATOM 519 O ALA A 39 20.230 5.484 14.246 1.00 0.00 O ATOM 520 CB ALA A 39 17.439 4.588 12.959 1.00 0.00 C ATOM 0 H ALA A 39 16.158 4.465 15.050 1.00 0.00 H new ATOM 0 HA ALA A 39 18.695 3.430 14.228 1.00 0.00 H new ATOM 0 HB1 ALA A 39 18.199 4.685 12.184 1.00 0.00 H new ATOM 0 HB2 ALA A 39 16.787 3.747 12.725 1.00 0.00 H new ATOM 0 HB3 ALA A 39 16.849 5.503 13.004 1.00 0.00 H new ATOM 526 N GLY A 40 18.580 6.397 15.494 1.00 0.00 N ATOM 527 CA GLY A 40 19.384 7.525 15.933 1.00 0.00 C ATOM 528 C GLY A 40 20.419 7.089 16.971 1.00 0.00 C ATOM 529 O GLY A 40 20.293 7.409 18.152 1.00 0.00 O ATOM 0 H GLY A 40 17.627 6.386 15.857 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.889 7.972 15.076 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.738 8.293 16.359 1.00 0.00 H new ATOM 533 N MET A 41 21.421 6.364 16.494 1.00 0.00 N ATOM 534 CA MET A 41 22.477 5.880 17.365 1.00 0.00 C ATOM 535 C MET A 41 23.632 6.884 17.437 1.00 0.00 C ATOM 536 O MET A 41 24.088 7.232 18.524 1.00 0.00 O ATOM 537 CB MET A 41 22.998 4.540 16.843 1.00 0.00 C ATOM 538 CG MET A 41 23.030 3.493 17.957 1.00 0.00 C ATOM 539 SD MET A 41 21.367 3.005 18.386 1.00 0.00 S ATOM 540 CE MET A 41 21.293 3.601 20.067 1.00 0.00 C ATOM 0 H MET A 41 21.523 6.100 15.514 1.00 0.00 H new ATOM 0 HA MET A 41 22.066 5.754 18.367 1.00 0.00 H new ATOM 0 HB2 MET A 41 22.363 4.191 16.029 1.00 0.00 H new ATOM 0 HB3 MET A 41 23.999 4.670 16.432 1.00 0.00 H new ATOM 0 HG2 MET A 41 23.601 2.623 17.633 1.00 0.00 H new ATOM 0 HG3 MET A 41 23.536 3.898 18.833 1.00 0.00 H new ATOM 0 HE1 MET A 41 20.566 3.015 20.629 1.00 0.00 H new ATOM 0 HE2 MET A 41 22.274 3.503 20.531 1.00 0.00 H new ATOM 0 HE3 MET A 41 20.994 4.649 20.069 1.00 0.00 H new