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 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 1.978 2.666 13.666 1.00 0.00 N ATOM 392 CA GLY A 29 2.589 3.856 13.097 1.00 0.00 C ATOM 393 C GLY A 29 2.596 5.004 14.109 1.00 0.00 C ATOM 394 O GLY A 29 3.630 5.633 14.333 1.00 0.00 O ATOM 0 HA2 GLY A 29 3.610 3.633 12.787 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.043 4.158 12.203 1.00 0.00 H new ATOM 398 N MET A 30 1.432 5.243 14.694 1.00 0.00 N ATOM 399 CA MET A 30 1.292 6.305 15.676 1.00 0.00 C ATOM 400 C MET A 30 2.247 6.094 16.852 1.00 0.00 C ATOM 401 O MET A 30 2.992 7.001 17.222 1.00 0.00 O ATOM 402 CB MET A 30 -0.149 6.338 16.190 1.00 0.00 C ATOM 403 CG MET A 30 -1.024 7.234 15.309 1.00 0.00 C ATOM 404 SD MET A 30 -1.970 8.353 16.327 1.00 0.00 S ATOM 405 CE MET A 30 -1.517 9.910 15.579 1.00 0.00 C ATOM 0 H MET A 30 0.577 4.720 14.507 1.00 0.00 H new ATOM 0 HA MET A 30 1.539 7.252 15.196 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.557 5.327 16.206 1.00 0.00 H new ATOM 0 HB3 MET A 30 -0.165 6.704 17.217 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.400 7.799 14.617 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.695 6.622 14.706 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.024 10.724 16.098 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.438 10.049 15.652 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.812 9.909 14.530 1.00 0.00 H new ATOM 413 N ILE A 31 2.196 4.891 17.407 1.00 0.00 N ATOM 414 CA ILE A 31 3.048 4.550 18.533 1.00 0.00 C ATOM 415 C ILE A 31 4.508 4.820 18.162 1.00 0.00 C ATOM 416 O ILE A 31 5.207 5.544 18.870 1.00 0.00 O ATOM 417 CB ILE A 31 2.785 3.113 18.987 1.00 0.00 C ATOM 418 CG1 ILE A 31 3.659 2.749 20.190 1.00 0.00 C ATOM 419 CG2 ILE A 31 2.966 2.130 17.829 1.00 0.00 C ATOM 420 CD1 ILE A 31 3.433 1.297 20.612 1.00 0.00 C ATOM 0 H ILE A 31 1.578 4.141 17.097 1.00 0.00 H new ATOM 0 HA ILE A 31 2.815 5.179 19.392 1.00 0.00 H new ATOM 0 HB ILE A 31 1.746 3.042 19.310 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.709 2.899 19.940 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.432 3.413 21.024 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.773 1.116 18.179 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.267 2.377 17.030 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.987 2.196 17.452 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.066 1.064 21.468 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.387 1.156 20.885 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.685 0.634 19.784 1.00 0.00 H new ATOM 431 N SER A 32 4.924 4.225 17.055 1.00 0.00 N ATOM 432 CA SER A 32 6.288 4.392 16.582 1.00 0.00 C ATOM 433 C SER A 32 6.711 5.857 16.712 1.00 0.00 C ATOM 434 O SER A 32 7.866 6.148 17.018 1.00 0.00 O ATOM 435 CB SER A 32 6.430 3.925 15.133 1.00 0.00 C ATOM 436 OG SER A 32 7.763 3.525 14.828 1.00 0.00 O ATOM 0 H SER A 32 4.341 3.626 16.471 1.00 0.00 H new ATOM 0 HA SER A 32 6.942 3.775 17.199 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.751 3.091 14.953 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.131 4.730 14.462 1.00 0.00 H new ATOM 0 HG SER A 32 7.811 3.232 13.894 1.00 0.00 H new ATOM 441 N GLY A 33 5.752 6.739 16.475 1.00 0.00 N ATOM 442 CA GLY A 33 6.010 8.167 16.562 1.00 0.00 C ATOM 443 C GLY A 33 6.182 8.606 18.017 1.00 0.00 C ATOM 444 O GLY A 33 7.046 9.424 18.325 1.00 0.00 O ATOM 0 H GLY A 33 4.795 6.493 16.223 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.908 8.413 15.996 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.186 8.717 16.107 1.00 0.00 H new ATOM 448 N TRP A 34 5.344 8.041 18.875 1.00 0.00 N ATOM 449 CA TRP A 34 5.392 8.363 20.290 1.00 0.00 C ATOM 450 C TRP A 34 6.790 8.018 20.807 1.00 0.00 C ATOM 451 O TRP A 34 7.482 8.875 21.354 1.00 0.00 O ATOM 452 CB TRP A 34 4.278 7.644 21.055 1.00 0.00 C ATOM 453 CG TRP A 34 4.053 8.175 22.471 1.00 0.00 C ATOM 454 CD1 TRP A 34 3.915 9.449 22.863 1.00 0.00 C ATOM 455 CD2 TRP A 34 3.942 7.389 23.676 1.00 0.00 C ATOM 456 NE1 TRP A 34 3.726 9.541 24.227 1.00 0.00 N ATOM 457 CE2 TRP A 34 3.743 8.249 24.738 1.00 0.00 C ATOM 458 CE3 TRP A 34 4.010 5.997 23.865 1.00 0.00 C ATOM 459 CZ2 TRP A 34 3.594 7.813 26.060 1.00 0.00 C ATOM 460 CZ3 TRP A 34 3.859 5.578 25.192 1.00 0.00 C ATOM 461 CH2 TRP A 34 3.658 6.432 26.271 1.00 0.00 C ATOM 0 H TRP A 34 4.628 7.362 18.616 1.00 0.00 H new ATOM 0 HA TRP A 34 5.215 9.427 20.449 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.349 7.734 20.492 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.516 6.582 21.110 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.948 10.297 22.195 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.597 10.400 24.762 1.00 0.00 H new ATOM 0 HE3 TRP A 34 4.166 5.306 23.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.438 8.506 26.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 3.902 4.518 25.392 1.00 0.00 H new ATOM 0 HH2 TRP A 34 3.552 6.030 27.268 1.00 0.00 H new ATOM 471 N ALA A 35 7.163 6.762 20.615 1.00 0.00 N ATOM 472 CA ALA A 35 8.466 6.293 21.054 1.00 0.00 C ATOM 473 C ALA A 35 9.558 7.120 20.372 1.00 0.00 C ATOM 474 O ALA A 35 10.575 7.438 20.985 1.00 0.00 O ATOM 475 CB ALA A 35 8.597 4.797 20.760 1.00 0.00 C ATOM 0 H ALA A 35 6.586 6.054 20.161 1.00 0.00 H new ATOM 0 HA ALA A 35 8.578 6.424 22.130 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.575 4.446 21.090 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.817 4.252 21.292 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.492 4.626 19.689 1.00 0.00 H new ATOM 481 N SER A 36 9.310 7.442 19.111 1.00 0.00 N ATOM 482 CA SER A 36 10.259 8.226 18.339 1.00 0.00 C ATOM 483 C SER A 36 10.511 9.569 19.025 1.00 0.00 C ATOM 484 O SER A 36 11.630 10.079 19.010 1.00 0.00 O ATOM 485 CB SER A 36 9.757 8.447 16.910 1.00 0.00 C ATOM 486 OG SER A 36 10.495 7.682 15.961 1.00 0.00 O ATOM 0 H SER A 36 8.466 7.174 18.605 1.00 0.00 H new ATOM 0 HA SER A 36 11.196 7.671 18.286 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.702 8.179 16.851 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.831 9.505 16.659 1.00 0.00 H new ATOM 0 HG SER A 36 10.143 7.849 15.062 1.00 0.00 H new ATOM 491 N GLY A 37 9.451 10.105 19.613 1.00 0.00 N ATOM 492 CA GLY A 37 9.543 11.379 20.305 1.00 0.00 C ATOM 493 C GLY A 37 10.278 11.228 21.638 1.00 0.00 C ATOM 494 O GLY A 37 11.166 12.018 21.956 1.00 0.00 O ATOM 0 H GLY A 37 8.524 9.680 19.624 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.066 12.101 19.677 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.543 11.775 20.480 1.00 0.00 H new ATOM 498 N LEU A 38 9.881 10.206 22.383 1.00 0.00 N ATOM 499 CA LEU A 38 10.491 9.940 23.676 1.00 0.00 C ATOM 500 C LEU A 38 11.984 9.669 23.483 1.00 0.00 C ATOM 501 O LEU A 38 12.820 10.273 24.154 1.00 0.00 O ATOM 502 CB LEU A 38 9.749 8.814 24.397 1.00 0.00 C ATOM 503 CG LEU A 38 8.230 8.971 24.502 1.00 0.00 C ATOM 504 CD1 LEU A 38 7.537 7.607 24.503 1.00 0.00 C ATOM 505 CD2 LEU A 38 7.848 9.808 25.724 1.00 0.00 C ATOM 0 H LEU A 38 9.145 9.552 22.116 1.00 0.00 H new ATOM 0 HA LEU A 38 10.406 10.812 24.325 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.963 7.877 23.883 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.156 8.724 25.404 1.00 0.00 H new ATOM 0 HG LEU A 38 7.881 9.510 23.621 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.459 7.747 24.578 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.771 7.079 23.578 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.887 7.022 25.353 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.763 9.904 25.775 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.212 9.319 26.628 1.00 0.00 H new ATOM 0 HD23 LEU A 38 8.296 10.798 25.641 1.00 0.00 H new ATOM 516 N ALA A 39 12.274 8.758 22.565 1.00 0.00 N ATOM 517 CA ALA A 39 13.652 8.399 22.277 1.00 0.00 C ATOM 518 C ALA A 39 14.374 9.606 21.672 1.00 0.00 C ATOM 519 O ALA A 39 15.590 9.733 21.798 1.00 0.00 O ATOM 520 CB ALA A 39 13.680 7.180 21.353 1.00 0.00 C ATOM 0 H ALA A 39 11.578 8.258 22.011 1.00 0.00 H new ATOM 0 HA ALA A 39 14.176 8.126 23.193 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.714 6.911 21.137 1.00 0.00 H new ATOM 0 HB2 ALA A 39 13.181 6.342 21.841 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.165 7.417 20.422 1.00 0.00 H new ATOM 526 N GLY A 40 13.592 10.461 21.030 1.00 0.00 N ATOM 527 CA GLY A 40 14.141 11.653 20.406 1.00 0.00 C ATOM 528 C GLY A 40 14.410 12.742 21.445 1.00 0.00 C ATOM 529 O GLY A 40 13.819 13.819 21.389 1.00 0.00 O ATOM 0 H GLY A 40 12.583 10.352 20.928 1.00 0.00 H new ATOM 0 HA2 GLY A 40 15.067 11.403 19.888 1.00 0.00 H new ATOM 0 HA3 GLY A 40 13.446 12.027 19.654 1.00 0.00 H new ATOM 533 N MET A 41 15.302 12.424 22.371 1.00 0.00 N ATOM 534 CA MET A 41 15.656 13.363 23.423 1.00 0.00 C ATOM 535 C MET A 41 16.238 14.650 22.835 1.00 0.00 C ATOM 536 O MET A 41 15.676 15.729 23.016 1.00 0.00 O ATOM 537 CB MET A 41 16.681 12.719 24.358 1.00 0.00 C ATOM 538 CG MET A 41 15.989 11.928 25.471 1.00 0.00 C ATOM 539 SD MET A 41 16.976 11.972 26.956 1.00 0.00 S ATOM 540 CE MET A 41 16.211 13.348 27.797 1.00 0.00 C ATOM 0 H MET A 41 15.790 11.530 22.415 1.00 0.00 H new ATOM 0 HA MET A 41 14.753 13.616 23.979 1.00 0.00 H new ATOM 0 HB2 MET A 41 17.333 12.057 23.788 1.00 0.00 H new ATOM 0 HB3 MET A 41 17.314 13.491 24.795 1.00 0.00 H new ATOM 0 HG2 MET A 41 15.003 12.348 25.668 1.00 0.00 H new ATOM 0 HG3 MET A 41 15.839 10.896 25.155 1.00 0.00 H new ATOM 0 HE1 MET A 41 16.710 13.514 28.752 1.00 0.00 H new ATOM 0 HE2 MET A 41 16.297 14.244 27.182 1.00 0.00 H new ATOM 0 HE3 MET A 41 15.158 13.128 27.972 1.00 0.00 H new