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 5.462 -1.264 13.943 1.00 0.00 N ATOM 392 CA GLY A 29 5.141 -0.638 15.215 1.00 0.00 C ATOM 393 C GLY A 29 5.789 0.744 15.325 1.00 0.00 C ATOM 394 O GLY A 29 5.120 1.723 15.650 1.00 0.00 O ATOM 0 HA2 GLY A 29 4.060 -0.546 15.316 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.485 -1.271 16.033 1.00 0.00 H new ATOM 398 N MET A 30 7.084 0.778 15.045 1.00 0.00 N ATOM 399 CA MET A 30 7.830 2.025 15.108 1.00 0.00 C ATOM 400 C MET A 30 7.263 3.052 14.126 1.00 0.00 C ATOM 401 O MET A 30 6.991 4.191 14.503 1.00 0.00 O ATOM 402 CB MET A 30 9.299 1.757 14.777 1.00 0.00 C ATOM 403 CG MET A 30 10.086 1.391 16.037 1.00 0.00 C ATOM 404 SD MET A 30 10.654 2.872 16.855 1.00 0.00 S ATOM 405 CE MET A 30 11.627 2.149 18.166 1.00 0.00 C ATOM 0 H MET A 30 7.635 -0.036 14.774 1.00 0.00 H new ATOM 0 HA MET A 30 7.744 2.429 16.117 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.370 0.947 14.051 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.738 2.640 14.313 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.457 0.811 16.713 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.937 0.762 15.774 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.058 2.941 18.778 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.990 1.517 18.786 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.427 1.547 17.736 1.00 0.00 H new ATOM 413 N ILE A 31 7.103 2.613 12.887 1.00 0.00 N ATOM 414 CA ILE A 31 6.574 3.481 11.848 1.00 0.00 C ATOM 415 C ILE A 31 5.232 4.057 12.305 1.00 0.00 C ATOM 416 O ILE A 31 5.045 5.272 12.313 1.00 0.00 O ATOM 417 CB ILE A 31 6.501 2.735 10.514 1.00 0.00 C ATOM 418 CG1 ILE A 31 5.970 3.647 9.405 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.677 1.454 10.646 1.00 0.00 C ATOM 420 CD1 ILE A 31 5.849 2.888 8.083 1.00 0.00 C ATOM 0 H ILE A 31 7.330 1.668 12.578 1.00 0.00 H new ATOM 0 HA ILE A 31 7.242 4.325 11.679 1.00 0.00 H new ATOM 0 HB ILE A 31 7.512 2.439 10.232 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.996 4.044 9.691 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.638 4.499 9.279 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.641 0.944 9.684 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.137 0.800 11.387 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.664 1.704 10.962 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.470 3.559 7.312 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.829 2.513 7.788 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.162 2.051 8.206 1.00 0.00 H new ATOM 431 N SER A 32 4.332 3.157 12.674 1.00 0.00 N ATOM 432 CA SER A 32 3.014 3.561 13.130 1.00 0.00 C ATOM 433 C SER A 32 3.132 4.755 14.079 1.00 0.00 C ATOM 434 O SER A 32 2.283 5.645 14.071 1.00 0.00 O ATOM 435 CB SER A 32 2.293 2.402 13.822 1.00 0.00 C ATOM 436 OG SER A 32 1.226 2.856 14.652 1.00 0.00 O ATOM 0 H SER A 32 4.490 2.149 12.666 1.00 0.00 H new ATOM 0 HA SER A 32 2.425 3.853 12.261 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.901 1.718 13.069 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.006 1.839 14.424 1.00 0.00 H new ATOM 0 HG SER A 32 0.790 2.087 15.074 1.00 0.00 H new ATOM 441 N GLY A 33 4.191 4.736 14.874 1.00 0.00 N ATOM 442 CA GLY A 33 4.431 5.806 15.828 1.00 0.00 C ATOM 443 C GLY A 33 4.873 7.086 15.115 1.00 0.00 C ATOM 444 O GLY A 33 4.464 8.184 15.492 1.00 0.00 O ATOM 0 H GLY A 33 4.893 3.996 14.877 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.523 5.999 16.400 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.197 5.499 16.540 1.00 0.00 H new ATOM 448 N TRP A 34 5.702 6.902 14.098 1.00 0.00 N ATOM 449 CA TRP A 34 6.203 8.028 13.329 1.00 0.00 C ATOM 450 C TRP A 34 5.003 8.766 12.731 1.00 0.00 C ATOM 451 O TRP A 34 4.816 9.956 12.976 1.00 0.00 O ATOM 452 CB TRP A 34 7.209 7.566 12.272 1.00 0.00 C ATOM 453 CG TRP A 34 8.027 8.701 11.653 1.00 0.00 C ATOM 454 CD1 TRP A 34 8.674 9.691 12.283 1.00 0.00 C ATOM 455 CD2 TRP A 34 8.261 8.925 10.247 1.00 0.00 C ATOM 456 NE1 TRP A 34 9.305 10.533 11.390 1.00 0.00 N ATOM 457 CE2 TRP A 34 9.046 10.052 10.112 1.00 0.00 C ATOM 458 CE3 TRP A 34 7.823 8.199 9.124 1.00 0.00 C ATOM 459 CZ2 TRP A 34 9.463 10.552 8.873 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.249 8.712 7.893 1.00 0.00 C ATOM 461 CH2 TRP A 34 9.039 9.845 7.742 1.00 0.00 C ATOM 0 H TRP A 34 6.039 5.990 13.789 1.00 0.00 H new ATOM 0 HA TRP A 34 6.751 8.719 13.970 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.891 6.846 12.724 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.673 7.044 11.479 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.699 9.815 13.356 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.859 11.356 11.625 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.207 7.316 9.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.079 11.436 8.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 7.942 8.191 6.998 1.00 0.00 H new ATOM 0 HH2 TRP A 34 9.325 10.179 6.755 1.00 0.00 H new ATOM 471 N ALA A 35 4.221 8.026 11.958 1.00 0.00 N ATOM 472 CA ALA A 35 3.044 8.595 11.323 1.00 0.00 C ATOM 473 C ALA A 35 2.113 9.159 12.398 1.00 0.00 C ATOM 474 O ALA A 35 1.501 10.209 12.205 1.00 0.00 O ATOM 475 CB ALA A 35 2.363 7.528 10.463 1.00 0.00 C ATOM 0 H ALA A 35 4.379 7.039 11.757 1.00 0.00 H new ATOM 0 HA ALA A 35 3.322 9.417 10.664 1.00 0.00 H new ATOM 0 HB1 ALA A 35 1.480 7.954 9.986 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.057 7.180 9.697 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.066 6.689 11.092 1.00 0.00 H new ATOM 481 N SER A 36 2.033 8.437 13.506 1.00 0.00 N ATOM 482 CA SER A 36 1.187 8.854 14.611 1.00 0.00 C ATOM 483 C SER A 36 1.593 10.251 15.084 1.00 0.00 C ATOM 484 O SER A 36 0.739 11.061 15.440 1.00 0.00 O ATOM 485 CB SER A 36 1.266 7.857 15.770 1.00 0.00 C ATOM 486 OG SER A 36 0.081 7.074 15.883 1.00 0.00 O ATOM 0 H SER A 36 2.540 7.566 13.662 1.00 0.00 H new ATOM 0 HA SER A 36 0.155 8.883 14.260 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.123 7.199 15.624 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.434 8.397 16.702 1.00 0.00 H new ATOM 0 HG SER A 36 0.172 6.449 16.633 1.00 0.00 H new ATOM 491 N GLY A 37 2.897 10.490 15.072 1.00 0.00 N ATOM 492 CA GLY A 37 3.425 11.775 15.495 1.00 0.00 C ATOM 493 C GLY A 37 3.111 12.862 14.466 1.00 0.00 C ATOM 494 O GLY A 37 2.630 13.937 14.821 1.00 0.00 O ATOM 0 H GLY A 37 3.602 9.815 14.776 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.997 12.048 16.460 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.504 11.701 15.634 1.00 0.00 H new ATOM 498 N LEU A 38 3.396 12.546 13.212 1.00 0.00 N ATOM 499 CA LEU A 38 3.150 13.483 12.128 1.00 0.00 C ATOM 500 C LEU A 38 1.672 13.878 12.127 1.00 0.00 C ATOM 501 O LEU A 38 1.342 15.062 12.099 1.00 0.00 O ATOM 502 CB LEU A 38 3.632 12.901 10.797 1.00 0.00 C ATOM 503 CG LEU A 38 5.073 12.388 10.772 1.00 0.00 C ATOM 504 CD1 LEU A 38 5.218 11.206 9.812 1.00 0.00 C ATOM 505 CD2 LEU A 38 6.052 13.517 10.444 1.00 0.00 C ATOM 0 H LEU A 38 3.795 11.654 12.921 1.00 0.00 H new ATOM 0 HA LEU A 38 3.725 14.397 12.277 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.970 12.080 10.521 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.527 13.667 10.029 1.00 0.00 H new ATOM 0 HG LEU A 38 5.323 12.025 11.769 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.252 10.861 9.813 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.564 10.395 10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.941 11.519 8.805 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.069 13.125 10.433 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.813 13.933 9.465 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.973 14.298 11.200 1.00 0.00 H new ATOM 516 N ALA A 39 0.821 12.863 12.159 1.00 0.00 N ATOM 517 CA ALA A 39 -0.614 13.089 12.162 1.00 0.00 C ATOM 518 C ALA A 39 -1.007 13.830 13.443 1.00 0.00 C ATOM 519 O ALA A 39 -2.016 14.532 13.473 1.00 0.00 O ATOM 520 CB ALA A 39 -1.343 11.752 12.016 1.00 0.00 C ATOM 0 H ALA A 39 1.098 11.882 12.183 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.905 13.713 11.317 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.420 11.922 12.018 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.052 11.280 11.078 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.077 11.100 12.848 1.00 0.00 H new ATOM 526 N GLY A 40 -0.189 13.647 14.468 1.00 0.00 N ATOM 527 CA GLY A 40 -0.437 14.288 15.747 1.00 0.00 C ATOM 528 C GLY A 40 -0.242 15.802 15.648 1.00 0.00 C ATOM 529 O GLY A 40 0.748 16.339 16.146 1.00 0.00 O ATOM 0 H GLY A 40 0.647 13.063 14.439 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.453 14.069 16.077 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.237 13.879 16.500 1.00 0.00 H new ATOM 533 N MET A 41 -1.200 16.450 15.002 1.00 0.00 N ATOM 534 CA MET A 41 -1.145 17.892 14.832 1.00 0.00 C ATOM 535 C MET A 41 -1.138 18.605 16.186 1.00 0.00 C ATOM 536 O MET A 41 -0.380 19.552 16.388 1.00 0.00 O ATOM 537 CB MET A 41 -2.355 18.356 14.018 1.00 0.00 C ATOM 538 CG MET A 41 -1.916 19.155 12.789 1.00 0.00 C ATOM 539 SD MET A 41 -3.155 19.039 11.510 1.00 0.00 S ATOM 540 CE MET A 41 -2.788 20.523 10.587 1.00 0.00 C ATOM 0 H MET A 41 -2.019 16.003 14.590 1.00 0.00 H new ATOM 0 HA MET A 41 -0.223 18.142 14.306 1.00 0.00 H new ATOM 0 HB2 MET A 41 -2.940 17.491 13.704 1.00 0.00 H new ATOM 0 HB3 MET A 41 -3.004 18.970 14.642 1.00 0.00 H new ATOM 0 HG2 MET A 41 -1.759 20.199 13.061 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.964 18.775 12.419 1.00 0.00 H new ATOM 0 HE1 MET A 41 -3.475 20.607 9.745 1.00 0.00 H new ATOM 0 HE2 MET A 41 -2.901 21.392 11.235 1.00 0.00 H new ATOM 0 HE3 MET A 41 -1.764 20.477 10.217 1.00 0.00 H new