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 155:sc= -0.343 (180deg=-1.53!) 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 4.622 1.788 9.733 1.00 0.00 N ATOM 392 CA GLY A 29 5.395 2.854 9.119 1.00 0.00 C ATOM 393 C GLY A 29 5.008 4.216 9.699 1.00 0.00 C ATOM 394 O GLY A 29 5.855 4.933 10.229 1.00 0.00 O ATOM 0 HA2 GLY A 29 6.458 2.676 9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.230 2.853 8.042 1.00 0.00 H new ATOM 398 N MET A 30 3.727 4.532 9.578 1.00 0.00 N ATOM 399 CA MET A 30 3.217 5.795 10.083 1.00 0.00 C ATOM 400 C MET A 30 3.525 5.954 11.574 1.00 0.00 C ATOM 401 O MET A 30 4.062 6.977 11.995 1.00 0.00 O ATOM 402 CB MET A 30 1.705 5.860 9.863 1.00 0.00 C ATOM 403 CG MET A 30 1.375 6.443 8.488 1.00 0.00 C ATOM 404 SD MET A 30 1.049 8.193 8.628 1.00 0.00 S ATOM 405 CE MET A 30 2.699 8.836 8.401 1.00 0.00 C ATOM 0 H MET A 30 3.027 3.935 9.137 1.00 0.00 H new ATOM 0 HA MET A 30 3.706 6.605 9.542 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.278 4.861 9.950 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.247 6.471 10.640 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.206 6.273 7.803 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.507 5.936 8.068 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.643 9.856 8.021 1.00 0.00 H new ATOM 0 HE2 MET A 30 3.225 8.832 9.355 1.00 0.00 H new ATOM 0 HE3 MET A 30 3.237 8.212 7.687 1.00 0.00 H new ATOM 413 N ILE A 31 3.169 4.926 12.331 1.00 0.00 N ATOM 414 CA ILE A 31 3.400 4.938 13.765 1.00 0.00 C ATOM 415 C ILE A 31 4.880 5.216 14.037 1.00 0.00 C ATOM 416 O ILE A 31 5.216 6.142 14.774 1.00 0.00 O ATOM 417 CB ILE A 31 2.890 3.643 14.401 1.00 0.00 C ATOM 418 CG1 ILE A 31 3.104 3.655 15.916 1.00 0.00 C ATOM 419 CG2 ILE A 31 3.528 2.420 13.741 1.00 0.00 C ATOM 420 CD1 ILE A 31 2.642 2.339 16.545 1.00 0.00 C ATOM 0 H ILE A 31 2.722 4.080 11.978 1.00 0.00 H new ATOM 0 HA ILE A 31 2.833 5.741 14.235 1.00 0.00 H new ATOM 0 HB ILE A 31 1.816 3.577 14.229 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.159 3.817 16.137 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.555 4.486 16.358 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.148 1.513 14.212 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.281 2.409 12.680 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.610 2.465 13.861 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.805 2.374 17.622 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.581 2.192 16.343 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.210 1.513 16.118 1.00 0.00 H new ATOM 431 N SER A 32 5.725 4.397 13.427 1.00 0.00 N ATOM 432 CA SER A 32 7.160 4.542 13.595 1.00 0.00 C ATOM 433 C SER A 32 7.547 6.021 13.530 1.00 0.00 C ATOM 434 O SER A 32 8.446 6.463 14.243 1.00 0.00 O ATOM 435 CB SER A 32 7.922 3.747 12.532 1.00 0.00 C ATOM 436 OG SER A 32 8.217 2.423 12.966 1.00 0.00 O ATOM 0 H SER A 32 5.442 3.631 12.816 1.00 0.00 H new ATOM 0 HA SER A 32 7.432 4.144 14.572 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.331 3.705 11.617 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.850 4.264 12.289 1.00 0.00 H new ATOM 0 HG SER A 32 8.702 1.948 12.259 1.00 0.00 H new ATOM 441 N GLY A 33 6.849 6.746 12.667 1.00 0.00 N ATOM 442 CA GLY A 33 7.109 8.165 12.500 1.00 0.00 C ATOM 443 C GLY A 33 6.633 8.956 13.719 1.00 0.00 C ATOM 444 O GLY A 33 7.310 9.881 14.167 1.00 0.00 O ATOM 0 H GLY A 33 6.104 6.376 12.076 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.176 8.328 12.350 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.603 8.528 11.606 1.00 0.00 H new ATOM 448 N TRP A 34 5.471 8.566 14.222 1.00 0.00 N ATOM 449 CA TRP A 34 4.897 9.227 15.381 1.00 0.00 C ATOM 450 C TRP A 34 5.904 9.131 16.528 1.00 0.00 C ATOM 451 O TRP A 34 6.272 10.143 17.124 1.00 0.00 O ATOM 452 CB TRP A 34 3.531 8.632 15.732 1.00 0.00 C ATOM 453 CG TRP A 34 2.726 9.467 16.729 1.00 0.00 C ATOM 454 CD1 TRP A 34 2.463 10.779 16.682 1.00 0.00 C ATOM 455 CD2 TRP A 34 2.085 8.988 17.930 1.00 0.00 C ATOM 456 NE1 TRP A 34 1.702 11.182 17.762 1.00 0.00 N ATOM 457 CE2 TRP A 34 1.465 10.057 18.545 1.00 0.00 C ATOM 458 CE3 TRP A 34 2.031 7.695 18.481 1.00 0.00 C ATOM 459 CZ2 TRP A 34 0.746 9.944 19.741 1.00 0.00 C ATOM 460 CZ3 TRP A 34 1.309 7.599 19.676 1.00 0.00 C ATOM 461 CH2 TRP A 34 0.679 8.665 20.307 1.00 0.00 C ATOM 0 H TRP A 34 4.911 7.800 13.848 1.00 0.00 H new ATOM 0 HA TRP A 34 4.710 10.280 15.170 1.00 0.00 H new ATOM 0 HB2 TRP A 34 2.950 8.518 14.817 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.676 7.633 16.144 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.803 11.439 15.898 1.00 0.00 H new ATOM 0 HE1 TRP A 34 1.374 12.129 17.951 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.509 6.844 18.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.269 10.797 20.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 1.236 6.627 20.141 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.140 8.508 21.230 1.00 0.00 H new ATOM 471 N ALA A 35 6.322 7.904 16.805 1.00 0.00 N ATOM 472 CA ALA A 35 7.280 7.663 17.870 1.00 0.00 C ATOM 473 C ALA A 35 8.588 8.388 17.550 1.00 0.00 C ATOM 474 O ALA A 35 9.253 8.904 18.447 1.00 0.00 O ATOM 475 CB ALA A 35 7.477 6.155 18.047 1.00 0.00 C ATOM 0 H ALA A 35 6.015 7.067 16.310 1.00 0.00 H new ATOM 0 HA ALA A 35 6.909 8.058 18.816 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.196 5.973 18.846 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.524 5.691 18.303 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.851 5.725 17.118 1.00 0.00 H new ATOM 481 N SER A 36 8.918 8.405 16.266 1.00 0.00 N ATOM 482 CA SER A 36 10.135 9.059 15.815 1.00 0.00 C ATOM 483 C SER A 36 10.106 10.540 16.200 1.00 0.00 C ATOM 484 O SER A 36 11.138 11.116 16.543 1.00 0.00 O ATOM 485 CB SER A 36 10.315 8.907 14.304 1.00 0.00 C ATOM 486 OG SER A 36 11.504 8.192 13.977 1.00 0.00 O ATOM 0 H SER A 36 8.364 7.977 15.525 1.00 0.00 H new ATOM 0 HA SER A 36 10.983 8.579 16.304 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.453 8.387 13.887 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.346 9.894 13.842 1.00 0.00 H new ATOM 0 HG SER A 36 11.582 8.115 13.003 1.00 0.00 H new ATOM 491 N GLY A 37 8.915 11.113 16.130 1.00 0.00 N ATOM 492 CA GLY A 37 8.738 12.516 16.466 1.00 0.00 C ATOM 493 C GLY A 37 8.817 12.732 17.979 1.00 0.00 C ATOM 494 O GLY A 37 9.542 13.608 18.447 1.00 0.00 O ATOM 0 H GLY A 37 8.062 10.632 15.845 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.504 13.112 15.970 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.774 12.864 16.095 1.00 0.00 H new ATOM 498 N LEU A 38 8.062 11.916 18.701 1.00 0.00 N ATOM 499 CA LEU A 38 8.039 12.006 20.151 1.00 0.00 C ATOM 500 C LEU A 38 9.436 11.713 20.699 1.00 0.00 C ATOM 501 O LEU A 38 9.968 12.481 21.499 1.00 0.00 O ATOM 502 CB LEU A 38 6.949 11.099 20.726 1.00 0.00 C ATOM 503 CG LEU A 38 5.562 11.232 20.092 1.00 0.00 C ATOM 504 CD1 LEU A 38 4.820 9.894 20.115 1.00 0.00 C ATOM 505 CD2 LEU A 38 4.756 12.346 20.764 1.00 0.00 C ATOM 0 H LEU A 38 7.462 11.190 18.309 1.00 0.00 H new ATOM 0 HA LEU A 38 7.780 13.017 20.466 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.275 10.064 20.625 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.860 11.303 21.793 1.00 0.00 H new ATOM 0 HG LEU A 38 5.689 11.513 19.047 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.837 10.015 19.659 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.390 9.152 19.556 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.703 9.561 21.146 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.775 12.419 20.295 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.635 12.120 21.823 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.283 13.294 20.653 1.00 0.00 H new ATOM 516 N ALA A 39 9.992 10.598 20.247 1.00 0.00 N ATOM 517 CA ALA A 39 11.318 10.193 20.682 1.00 0.00 C ATOM 518 C ALA A 39 12.344 11.219 20.197 1.00 0.00 C ATOM 519 O ALA A 39 13.386 11.404 20.825 1.00 0.00 O ATOM 520 CB ALA A 39 11.615 8.782 20.169 1.00 0.00 C ATOM 0 H ALA A 39 9.548 9.963 19.584 1.00 0.00 H new ATOM 0 HA ALA A 39 11.373 10.162 21.770 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.610 8.478 20.495 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.875 8.087 20.566 1.00 0.00 H new ATOM 0 HB3 ALA A 39 11.572 8.774 19.080 1.00 0.00 H new ATOM 526 N GLY A 40 12.016 11.856 19.083 1.00 0.00 N ATOM 527 CA GLY A 40 12.896 12.858 18.507 1.00 0.00 C ATOM 528 C GLY A 40 12.848 14.159 19.311 1.00 0.00 C ATOM 529 O GLY A 40 12.485 15.207 18.782 1.00 0.00 O ATOM 0 H GLY A 40 11.153 11.698 18.564 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.918 12.479 18.483 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.604 13.053 17.475 1.00 0.00 H new ATOM 533 N MET A 41 13.220 14.047 20.578 1.00 0.00 N ATOM 534 CA MET A 41 13.225 15.201 21.461 1.00 0.00 C ATOM 535 C MET A 41 11.994 16.079 21.222 1.00 0.00 C ATOM 536 O MET A 41 10.874 15.686 21.546 1.00 0.00 O ATOM 537 CB MET A 41 14.493 16.023 21.221 1.00 0.00 C ATOM 538 CG MET A 41 15.599 15.623 22.200 1.00 0.00 C ATOM 539 SD MET A 41 15.967 16.984 23.294 1.00 0.00 S ATOM 540 CE MET A 41 17.606 17.406 22.724 1.00 0.00 C ATOM 0 H MET A 41 13.520 13.175 21.014 1.00 0.00 H new ATOM 0 HA MET A 41 13.201 14.847 22.492 1.00 0.00 H new ATOM 0 HB2 MET A 41 14.838 15.876 20.197 1.00 0.00 H new ATOM 0 HB3 MET A 41 14.270 17.084 21.333 1.00 0.00 H new ATOM 0 HG2 MET A 41 15.287 14.754 22.779 1.00 0.00 H new ATOM 0 HG3 MET A 41 16.495 15.334 21.651 1.00 0.00 H new ATOM 0 HE1 MET A 41 17.989 18.245 23.305 1.00 0.00 H new ATOM 0 HE2 MET A 41 18.266 16.548 22.847 1.00 0.00 H new ATOM 0 HE3 MET A 41 17.565 17.683 21.671 1.00 0.00 H new