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 -128:sc= -0.184 (180deg=-0.936) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 6.002 1.561 9.939 1.00 0.00 N ATOM 392 CA GLY A 29 5.656 2.921 9.563 1.00 0.00 C ATOM 393 C GLY A 29 5.123 3.704 10.765 1.00 0.00 C ATOM 394 O GLY A 29 5.653 4.760 11.107 1.00 0.00 O ATOM 0 HA2 GLY A 29 6.534 3.424 9.157 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.905 2.904 8.774 1.00 0.00 H new ATOM 398 N MET A 30 4.081 3.156 11.373 1.00 0.00 N ATOM 399 CA MET A 30 3.471 3.789 12.529 1.00 0.00 C ATOM 400 C MET A 30 4.495 3.991 13.648 1.00 0.00 C ATOM 401 O MET A 30 4.634 5.093 14.176 1.00 0.00 O ATOM 402 CB MET A 30 2.321 2.920 13.041 1.00 0.00 C ATOM 403 CG MET A 30 1.016 3.254 12.314 1.00 0.00 C ATOM 404 SD MET A 30 0.360 4.800 12.919 1.00 0.00 S ATOM 405 CE MET A 30 -0.145 4.302 14.557 1.00 0.00 C ATOM 0 H MET A 30 3.644 2.280 11.086 1.00 0.00 H new ATOM 0 HA MET A 30 3.093 4.766 12.227 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.563 1.867 12.896 1.00 0.00 H new ATOM 0 HB3 MET A 30 2.194 3.073 14.113 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.194 3.320 11.241 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.290 2.456 12.468 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.184 4.589 14.721 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.048 3.221 14.655 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.488 4.791 15.297 1.00 0.00 H new ATOM 413 N ILE A 31 5.185 2.908 13.977 1.00 0.00 N ATOM 414 CA ILE A 31 6.192 2.953 15.024 1.00 0.00 C ATOM 415 C ILE A 31 7.200 4.059 14.709 1.00 0.00 C ATOM 416 O ILE A 31 7.441 4.939 15.534 1.00 0.00 O ATOM 417 CB ILE A 31 6.829 1.575 15.213 1.00 0.00 C ATOM 418 CG1 ILE A 31 7.874 1.602 16.331 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.412 1.055 13.897 1.00 0.00 C ATOM 420 CD1 ILE A 31 8.547 0.237 16.484 1.00 0.00 C ATOM 0 H ILE A 31 5.067 1.995 13.537 1.00 0.00 H new ATOM 0 HA ILE A 31 5.735 3.202 15.982 1.00 0.00 H new ATOM 0 HB ILE A 31 6.049 0.878 15.518 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.626 2.360 16.113 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.400 1.885 17.271 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.859 0.074 14.059 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.618 0.974 13.154 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.175 1.746 13.539 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.285 0.283 17.285 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.795 -0.514 16.726 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.041 -0.032 15.550 1.00 0.00 H new ATOM 431 N SER A 32 7.764 3.978 13.512 1.00 0.00 N ATOM 432 CA SER A 32 8.741 4.962 13.078 1.00 0.00 C ATOM 433 C SER A 32 8.288 6.366 13.484 1.00 0.00 C ATOM 434 O SER A 32 9.111 7.215 13.821 1.00 0.00 O ATOM 435 CB SER A 32 8.960 4.890 11.565 1.00 0.00 C ATOM 436 OG SER A 32 9.932 5.833 11.121 1.00 0.00 O ATOM 0 H SER A 32 7.563 3.247 12.830 1.00 0.00 H new ATOM 0 HA SER A 32 9.690 4.740 13.566 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.280 3.884 11.292 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.016 5.074 11.053 1.00 0.00 H new ATOM 0 HG SER A 32 10.044 5.755 10.151 1.00 0.00 H new ATOM 441 N GLY A 33 6.978 6.566 13.436 1.00 0.00 N ATOM 442 CA GLY A 33 6.405 7.852 13.794 1.00 0.00 C ATOM 443 C GLY A 33 6.416 8.055 15.310 1.00 0.00 C ATOM 444 O GLY A 33 6.719 9.145 15.792 1.00 0.00 O ATOM 0 H GLY A 33 6.298 5.859 13.155 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.968 8.652 13.313 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.382 7.914 13.423 1.00 0.00 H new ATOM 448 N TRP A 34 6.084 6.987 16.021 1.00 0.00 N ATOM 449 CA TRP A 34 6.052 7.034 17.473 1.00 0.00 C ATOM 450 C TRP A 34 7.455 7.398 17.964 1.00 0.00 C ATOM 451 O TRP A 34 7.624 8.362 18.709 1.00 0.00 O ATOM 452 CB TRP A 34 5.539 5.714 18.053 1.00 0.00 C ATOM 453 CG TRP A 34 5.151 5.793 19.530 1.00 0.00 C ATOM 454 CD1 TRP A 34 4.364 6.698 20.129 1.00 0.00 C ATOM 455 CD2 TRP A 34 5.564 4.891 20.578 1.00 0.00 C ATOM 456 NE1 TRP A 34 4.242 6.446 21.480 1.00 0.00 N ATOM 457 CE2 TRP A 34 4.994 5.312 21.762 1.00 0.00 C ATOM 458 CE3 TRP A 34 6.393 3.756 20.527 1.00 0.00 C ATOM 459 CZ2 TRP A 34 5.192 4.657 22.984 1.00 0.00 C ATOM 460 CZ3 TRP A 34 6.579 3.113 21.756 1.00 0.00 C ATOM 461 CH2 TRP A 34 6.013 3.525 22.957 1.00 0.00 C ATOM 0 H TRP A 34 5.835 6.084 15.618 1.00 0.00 H new ATOM 0 HA TRP A 34 5.353 7.795 17.820 1.00 0.00 H new ATOM 0 HB2 TRP A 34 4.673 5.388 17.477 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.308 4.952 17.930 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.886 7.521 19.618 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.699 6.992 22.149 1.00 0.00 H new ATOM 0 HE3 TRP A 34 6.850 3.408 19.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 4.735 5.007 23.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 7.207 2.234 21.773 1.00 0.00 H new ATOM 0 HH2 TRP A 34 6.206 2.973 23.865 1.00 0.00 H new ATOM 471 N ALA A 35 8.424 6.606 17.529 1.00 0.00 N ATOM 472 CA ALA A 35 9.806 6.834 17.916 1.00 0.00 C ATOM 473 C ALA A 35 10.252 8.209 17.414 1.00 0.00 C ATOM 474 O ALA A 35 10.985 8.917 18.103 1.00 0.00 O ATOM 475 CB ALA A 35 10.681 5.702 17.372 1.00 0.00 C ATOM 0 H ALA A 35 8.280 5.806 16.913 1.00 0.00 H new ATOM 0 HA ALA A 35 9.906 6.832 19.001 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.718 5.872 17.662 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.341 4.751 17.781 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.608 5.676 16.285 1.00 0.00 H new ATOM 481 N SER A 36 9.792 8.544 16.218 1.00 0.00 N ATOM 482 CA SER A 36 10.134 9.822 15.616 1.00 0.00 C ATOM 483 C SER A 36 9.506 10.963 16.419 1.00 0.00 C ATOM 484 O SER A 36 10.092 12.038 16.539 1.00 0.00 O ATOM 485 CB SER A 36 9.677 9.884 14.157 1.00 0.00 C ATOM 486 OG SER A 36 9.911 11.165 13.578 1.00 0.00 O ATOM 0 H SER A 36 9.185 7.953 15.649 1.00 0.00 H new ATOM 0 HA SER A 36 11.219 9.929 15.633 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.203 9.124 13.580 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.614 9.649 14.100 1.00 0.00 H new ATOM 0 HG SER A 36 9.607 11.163 12.646 1.00 0.00 H new ATOM 491 N GLY A 37 8.321 10.691 16.946 1.00 0.00 N ATOM 492 CA GLY A 37 7.607 11.682 17.733 1.00 0.00 C ATOM 493 C GLY A 37 8.358 11.999 19.028 1.00 0.00 C ATOM 494 O GLY A 37 8.677 13.155 19.298 1.00 0.00 O ATOM 0 H GLY A 37 7.838 9.799 16.843 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.481 12.594 17.149 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.608 11.314 17.968 1.00 0.00 H new ATOM 498 N LEU A 38 8.619 10.951 19.795 1.00 0.00 N ATOM 499 CA LEU A 38 9.327 11.102 21.056 1.00 0.00 C ATOM 500 C LEU A 38 10.686 11.755 20.796 1.00 0.00 C ATOM 501 O LEU A 38 11.135 12.591 21.578 1.00 0.00 O ATOM 502 CB LEU A 38 9.418 9.759 21.783 1.00 0.00 C ATOM 503 CG LEU A 38 10.041 8.608 20.991 1.00 0.00 C ATOM 504 CD1 LEU A 38 11.568 8.637 21.092 1.00 0.00 C ATOM 505 CD2 LEU A 38 9.463 7.263 21.434 1.00 0.00 C ATOM 0 H LEU A 38 8.353 9.993 19.568 1.00 0.00 H new ATOM 0 HA LEU A 38 8.778 11.763 21.726 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.997 9.901 22.696 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.413 9.464 22.086 1.00 0.00 H new ATOM 0 HG LEU A 38 9.785 8.738 19.939 1.00 0.00 H new ATOM 0 HD11 LEU A 38 11.986 7.809 20.520 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.941 9.579 20.691 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.865 8.544 22.136 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.922 6.461 20.856 1.00 0.00 H new ATOM 0 HD22 LEU A 38 9.669 7.110 22.493 1.00 0.00 H new ATOM 0 HD23 LEU A 38 8.386 7.258 21.269 1.00 0.00 H new ATOM 516 N ALA A 39 11.302 11.348 19.697 1.00 0.00 N ATOM 517 CA ALA A 39 12.601 11.883 19.325 1.00 0.00 C ATOM 518 C ALA A 39 12.461 13.372 19.001 1.00 0.00 C ATOM 519 O ALA A 39 13.378 14.154 19.247 1.00 0.00 O ATOM 520 CB ALA A 39 13.166 11.082 18.151 1.00 0.00 C ATOM 0 H ALA A 39 10.926 10.654 19.051 1.00 0.00 H new ATOM 0 HA ALA A 39 13.305 11.790 20.152 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.140 11.483 17.872 1.00 0.00 H new ATOM 0 HB2 ALA A 39 13.274 10.037 18.442 1.00 0.00 H new ATOM 0 HB3 ALA A 39 12.487 11.154 17.301 1.00 0.00 H new ATOM 526 N GLY A 40 11.305 13.719 18.454 1.00 0.00 N ATOM 527 CA GLY A 40 11.033 15.101 18.094 1.00 0.00 C ATOM 528 C GLY A 40 10.956 15.987 19.339 1.00 0.00 C ATOM 529 O GLY A 40 9.871 16.407 19.739 1.00 0.00 O ATOM 0 H GLY A 40 10.546 13.068 18.251 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.815 15.468 17.430 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.094 15.159 17.543 1.00 0.00 H new ATOM 533 N MET A 41 12.120 16.245 19.916 1.00 0.00 N ATOM 534 CA MET A 41 12.197 17.073 21.107 1.00 0.00 C ATOM 535 C MET A 41 13.649 17.244 21.563 1.00 0.00 C ATOM 536 O MET A 41 14.217 18.327 21.440 1.00 0.00 O ATOM 537 CB MET A 41 11.382 16.430 22.231 1.00 0.00 C ATOM 538 CG MET A 41 12.163 15.293 22.893 1.00 0.00 C ATOM 539 SD MET A 41 12.873 15.854 24.432 1.00 0.00 S ATOM 540 CE MET A 41 12.471 14.468 25.482 1.00 0.00 C ATOM 0 H MET A 41 13.018 15.895 19.581 1.00 0.00 H new ATOM 0 HA MET A 41 11.791 18.056 20.869 1.00 0.00 H new ATOM 0 HB2 MET A 41 11.127 17.183 22.977 1.00 0.00 H new ATOM 0 HB3 MET A 41 10.443 16.047 21.831 1.00 0.00 H new ATOM 0 HG2 MET A 41 11.502 14.445 23.075 1.00 0.00 H new ATOM 0 HG3 MET A 41 12.951 14.945 22.225 1.00 0.00 H new ATOM 0 HE1 MET A 41 12.845 14.654 26.489 1.00 0.00 H new ATOM 0 HE2 MET A 41 11.389 14.338 25.515 1.00 0.00 H new ATOM 0 HE3 MET A 41 12.933 13.564 25.085 1.00 0.00 H new