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 -158:sc=-0.00376 (180deg=-0.304) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 7.200 -0.220 13.535 1.00 0.00 N ATOM 392 CA GLY A 29 7.367 -0.120 14.975 1.00 0.00 C ATOM 393 C GLY A 29 8.564 0.764 15.328 1.00 0.00 C ATOM 394 O GLY A 29 8.461 1.644 16.182 1.00 0.00 O ATOM 0 HA2 GLY A 29 6.462 0.292 15.422 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.508 -1.115 15.398 1.00 0.00 H new ATOM 398 N MET A 30 9.674 0.500 14.653 1.00 0.00 N ATOM 399 CA MET A 30 10.890 1.261 14.884 1.00 0.00 C ATOM 400 C MET A 30 10.697 2.731 14.506 1.00 0.00 C ATOM 401 O MET A 30 11.015 3.624 15.289 1.00 0.00 O ATOM 402 CB MET A 30 12.030 0.665 14.057 1.00 0.00 C ATOM 403 CG MET A 30 12.748 -0.443 14.830 1.00 0.00 C ATOM 404 SD MET A 30 14.018 0.261 15.868 1.00 0.00 S ATOM 405 CE MET A 30 14.858 -1.227 16.382 1.00 0.00 C ATOM 0 H MET A 30 9.756 -0.231 13.946 1.00 0.00 H new ATOM 0 HA MET A 30 11.134 1.208 15.945 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.636 0.265 13.123 1.00 0.00 H new ATOM 0 HB3 MET A 30 12.741 1.448 13.793 1.00 0.00 H new ATOM 0 HG2 MET A 30 12.033 -0.994 15.440 1.00 0.00 H new ATOM 0 HG3 MET A 30 13.190 -1.156 14.134 1.00 0.00 H new ATOM 0 HE1 MET A 30 15.686 -0.968 17.041 1.00 0.00 H new ATOM 0 HE2 MET A 30 14.160 -1.874 16.913 1.00 0.00 H new ATOM 0 HE3 MET A 30 15.242 -1.749 15.506 1.00 0.00 H new ATOM 413 N ILE A 31 10.178 2.936 13.303 1.00 0.00 N ATOM 414 CA ILE A 31 9.941 4.282 12.811 1.00 0.00 C ATOM 415 C ILE A 31 9.076 5.043 13.818 1.00 0.00 C ATOM 416 O ILE A 31 9.448 6.125 14.269 1.00 0.00 O ATOM 417 CB ILE A 31 9.349 4.240 11.401 1.00 0.00 C ATOM 418 CG1 ILE A 31 9.118 5.652 10.861 1.00 0.00 C ATOM 419 CG2 ILE A 31 8.073 3.397 11.366 1.00 0.00 C ATOM 420 CD1 ILE A 31 8.479 5.611 9.471 1.00 0.00 C ATOM 0 H ILE A 31 9.916 2.193 12.656 1.00 0.00 H new ATOM 0 HA ILE A 31 10.881 4.826 12.721 1.00 0.00 H new ATOM 0 HB ILE A 31 10.071 3.758 10.742 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.474 6.206 11.545 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.067 6.186 10.813 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.673 3.384 10.352 1.00 0.00 H new ATOM 0 HG22 ILE A 31 8.301 2.378 11.679 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.334 3.827 12.042 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.326 6.628 9.111 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.136 5.078 8.784 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.519 5.097 9.527 1.00 0.00 H new ATOM 431 N SER A 32 7.936 4.448 14.140 1.00 0.00 N ATOM 432 CA SER A 32 7.016 5.056 15.086 1.00 0.00 C ATOM 433 C SER A 32 7.786 5.603 16.289 1.00 0.00 C ATOM 434 O SER A 32 7.436 6.652 16.830 1.00 0.00 O ATOM 435 CB SER A 32 5.956 4.054 15.545 1.00 0.00 C ATOM 436 OG SER A 32 4.798 4.700 16.067 1.00 0.00 O ATOM 0 H SER A 32 7.629 3.552 13.762 1.00 0.00 H new ATOM 0 HA SER A 32 6.506 5.879 14.585 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.670 3.420 14.706 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.381 3.401 16.307 1.00 0.00 H new ATOM 0 HG SER A 32 4.145 4.025 16.347 1.00 0.00 H new ATOM 441 N GLY A 33 8.819 4.868 16.673 1.00 0.00 N ATOM 442 CA GLY A 33 9.642 5.267 17.802 1.00 0.00 C ATOM 443 C GLY A 33 10.527 6.462 17.441 1.00 0.00 C ATOM 444 O GLY A 33 10.748 7.348 18.266 1.00 0.00 O ATOM 0 H GLY A 33 9.105 3.999 16.223 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.005 5.524 18.648 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.266 4.430 18.116 1.00 0.00 H new ATOM 448 N TRP A 34 11.011 6.447 16.208 1.00 0.00 N ATOM 449 CA TRP A 34 11.868 7.519 15.727 1.00 0.00 C ATOM 450 C TRP A 34 11.094 8.833 15.849 1.00 0.00 C ATOM 451 O TRP A 34 11.586 9.795 16.436 1.00 0.00 O ATOM 452 CB TRP A 34 12.350 7.238 14.303 1.00 0.00 C ATOM 453 CG TRP A 34 13.503 8.136 13.849 1.00 0.00 C ATOM 454 CD1 TRP A 34 14.644 8.405 14.498 1.00 0.00 C ATOM 455 CD2 TRP A 34 13.581 8.875 12.611 1.00 0.00 C ATOM 456 NE1 TRP A 34 15.448 9.261 13.772 1.00 0.00 N ATOM 457 CE2 TRP A 34 14.781 9.555 12.589 1.00 0.00 C ATOM 458 CE3 TRP A 34 12.667 8.966 11.547 1.00 0.00 C ATOM 459 CZ2 TRP A 34 15.178 10.375 11.525 1.00 0.00 C ATOM 460 CZ3 TRP A 34 13.077 9.789 10.491 1.00 0.00 C ATOM 461 CH2 TRP A 34 14.283 10.480 10.453 1.00 0.00 C ATOM 0 H TRP A 34 10.827 5.710 15.527 1.00 0.00 H new ATOM 0 HA TRP A 34 12.773 7.591 16.331 1.00 0.00 H new ATOM 0 HB2 TRP A 34 12.665 6.197 14.236 1.00 0.00 H new ATOM 0 HB3 TRP A 34 11.513 7.363 13.616 1.00 0.00 H new ATOM 0 HD1 TRP A 34 14.902 8.003 15.467 1.00 0.00 H new ATOM 0 HE1 TRP A 34 16.363 9.613 14.052 1.00 0.00 H new ATOM 0 HE3 TRP A 34 11.723 8.442 11.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 16.123 10.898 11.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 12.410 9.894 9.648 1.00 0.00 H new ATOM 0 HH2 TRP A 34 14.529 11.095 9.600 1.00 0.00 H new ATOM 471 N ALA A 35 9.896 8.832 15.283 1.00 0.00 N ATOM 472 CA ALA A 35 9.049 10.012 15.322 1.00 0.00 C ATOM 473 C ALA A 35 8.661 10.309 16.770 1.00 0.00 C ATOM 474 O ALA A 35 8.575 11.470 17.169 1.00 0.00 O ATOM 475 CB ALA A 35 7.830 9.795 14.423 1.00 0.00 C ATOM 0 H ALA A 35 9.492 8.033 14.795 1.00 0.00 H new ATOM 0 HA ALA A 35 9.584 10.882 14.941 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.194 10.680 14.452 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.160 9.618 13.399 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.266 8.932 14.777 1.00 0.00 H new ATOM 481 N SER A 36 8.435 9.241 17.520 1.00 0.00 N ATOM 482 CA SER A 36 8.057 9.373 18.917 1.00 0.00 C ATOM 483 C SER A 36 9.157 10.105 19.690 1.00 0.00 C ATOM 484 O SER A 36 8.869 10.889 20.593 1.00 0.00 O ATOM 485 CB SER A 36 7.786 8.005 19.546 1.00 0.00 C ATOM 486 OG SER A 36 7.144 8.118 20.814 1.00 0.00 O ATOM 0 H SER A 36 8.506 8.280 17.187 1.00 0.00 H new ATOM 0 HA SER A 36 7.137 9.955 18.969 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.162 7.415 18.875 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.727 7.467 19.663 1.00 0.00 H new ATOM 0 HG SER A 36 6.987 7.223 21.182 1.00 0.00 H new ATOM 491 N GLY A 37 10.393 9.821 19.308 1.00 0.00 N ATOM 492 CA GLY A 37 11.537 10.442 19.953 1.00 0.00 C ATOM 493 C GLY A 37 11.658 11.915 19.556 1.00 0.00 C ATOM 494 O GLY A 37 11.796 12.785 20.415 1.00 0.00 O ATOM 0 H GLY A 37 10.627 9.169 18.560 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.437 10.360 21.035 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.448 9.911 19.676 1.00 0.00 H new ATOM 498 N LEU A 38 11.602 12.149 18.253 1.00 0.00 N ATOM 499 CA LEU A 38 11.704 13.501 17.731 1.00 0.00 C ATOM 500 C LEU A 38 10.617 14.371 18.364 1.00 0.00 C ATOM 501 O LEU A 38 10.903 15.449 18.884 1.00 0.00 O ATOM 502 CB LEU A 38 11.669 13.490 16.201 1.00 0.00 C ATOM 503 CG LEU A 38 12.688 12.579 15.513 1.00 0.00 C ATOM 504 CD1 LEU A 38 12.154 12.072 14.172 1.00 0.00 C ATOM 505 CD2 LEU A 38 14.038 13.282 15.364 1.00 0.00 C ATOM 0 H LEU A 38 11.487 11.425 17.544 1.00 0.00 H new ATOM 0 HA LEU A 38 12.664 13.941 18.001 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.670 13.191 15.882 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.825 14.509 15.846 1.00 0.00 H new ATOM 0 HG LEU A 38 12.848 11.706 16.146 1.00 0.00 H new ATOM 0 HD11 LEU A 38 12.898 11.427 13.704 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.236 11.508 14.336 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.947 12.920 13.519 1.00 0.00 H new ATOM 0 HD21 LEU A 38 14.744 12.613 14.872 1.00 0.00 H new ATOM 0 HD22 LEU A 38 13.914 14.184 14.764 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.419 13.551 16.349 1.00 0.00 H new ATOM 516 N ALA A 39 9.391 13.872 18.301 1.00 0.00 N ATOM 517 CA ALA A 39 8.260 14.590 18.862 1.00 0.00 C ATOM 518 C ALA A 39 8.410 14.661 20.383 1.00 0.00 C ATOM 519 O ALA A 39 7.866 15.560 21.022 1.00 0.00 O ATOM 520 CB ALA A 39 6.959 13.907 18.435 1.00 0.00 C ATOM 0 H ALA A 39 9.157 12.978 17.869 1.00 0.00 H new ATOM 0 HA ALA A 39 8.230 15.613 18.486 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.110 14.446 18.856 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.887 13.909 17.347 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.952 12.879 18.797 1.00 0.00 H new ATOM 526 N GLY A 40 9.149 13.700 20.918 1.00 0.00 N ATOM 527 CA GLY A 40 9.376 13.642 22.352 1.00 0.00 C ATOM 528 C GLY A 40 10.345 14.740 22.797 1.00 0.00 C ATOM 529 O GLY A 40 11.460 14.451 23.230 1.00 0.00 O ATOM 0 H GLY A 40 9.598 12.956 20.384 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.428 13.753 22.879 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.778 12.665 22.621 1.00 0.00 H new ATOM 533 N MET A 41 9.884 15.976 22.677 1.00 0.00 N ATOM 534 CA MET A 41 10.695 17.118 23.063 1.00 0.00 C ATOM 535 C MET A 41 10.760 17.256 24.585 1.00 0.00 C ATOM 536 O MET A 41 11.593 16.626 25.234 1.00 0.00 O ATOM 537 CB MET A 41 10.102 18.393 22.458 1.00 0.00 C ATOM 538 CG MET A 41 11.162 19.490 22.345 1.00 0.00 C ATOM 539 SD MET A 41 11.247 20.417 23.868 1.00 0.00 S ATOM 540 CE MET A 41 12.878 19.951 24.424 1.00 0.00 C ATOM 0 H MET A 41 8.959 16.212 22.318 1.00 0.00 H new ATOM 0 HA MET A 41 11.707 16.964 22.689 1.00 0.00 H new ATOM 0 HB2 MET A 41 9.692 18.175 21.472 1.00 0.00 H new ATOM 0 HB3 MET A 41 9.276 18.743 23.076 1.00 0.00 H new ATOM 0 HG2 MET A 41 12.133 19.047 22.125 1.00 0.00 H new ATOM 0 HG3 MET A 41 10.920 20.157 21.517 1.00 0.00 H new ATOM 0 HE1 MET A 41 12.953 20.103 25.501 1.00 0.00 H new ATOM 0 HE2 MET A 41 13.055 18.901 24.193 1.00 0.00 H new ATOM 0 HE3 MET A 41 13.624 20.564 23.918 1.00 0.00 H new