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 3.908 2.073 11.431 1.00 0.00 N ATOM 392 CA GLY A 29 3.414 3.438 11.457 1.00 0.00 C ATOM 393 C GLY A 29 3.729 4.112 12.794 1.00 0.00 C ATOM 394 O GLY A 29 4.208 5.245 12.826 1.00 0.00 O ATOM 0 HA2 GLY A 29 3.865 4.007 10.644 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.337 3.442 11.289 1.00 0.00 H new ATOM 398 N MET A 30 3.448 3.386 13.866 1.00 0.00 N ATOM 399 CA MET A 30 3.696 3.897 15.202 1.00 0.00 C ATOM 400 C MET A 30 5.182 4.200 15.408 1.00 0.00 C ATOM 401 O MET A 30 5.543 5.298 15.828 1.00 0.00 O ATOM 402 CB MET A 30 3.237 2.867 16.237 1.00 0.00 C ATOM 403 CG MET A 30 1.762 3.065 16.590 1.00 0.00 C ATOM 404 SD MET A 30 1.616 3.912 18.155 1.00 0.00 S ATOM 405 CE MET A 30 0.859 5.436 17.614 1.00 0.00 C ATOM 0 H MET A 30 3.051 2.447 13.836 1.00 0.00 H new ATOM 0 HA MET A 30 3.135 4.824 15.325 1.00 0.00 H new ATOM 0 HB2 MET A 30 3.389 1.861 15.846 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.845 2.955 17.137 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.267 3.641 15.808 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.259 2.099 16.642 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.696 6.087 18.473 1.00 0.00 H new ATOM 0 HE2 MET A 30 1.515 5.935 16.900 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.097 5.218 17.138 1.00 0.00 H new ATOM 413 N ILE A 31 6.003 3.206 15.100 1.00 0.00 N ATOM 414 CA ILE A 31 7.441 3.351 15.245 1.00 0.00 C ATOM 415 C ILE A 31 7.905 4.584 14.467 1.00 0.00 C ATOM 416 O ILE A 31 8.556 5.467 15.025 1.00 0.00 O ATOM 417 CB ILE A 31 8.155 2.061 14.836 1.00 0.00 C ATOM 418 CG1 ILE A 31 9.669 2.193 15.009 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.774 1.652 13.412 1.00 0.00 C ATOM 420 CD1 ILE A 31 10.386 0.921 14.551 1.00 0.00 C ATOM 0 H ILE A 31 5.699 2.297 14.751 1.00 0.00 H new ATOM 0 HA ILE A 31 7.704 3.515 16.290 1.00 0.00 H new ATOM 0 HB ILE A 31 7.824 1.262 15.500 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.031 3.046 14.435 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.903 2.390 16.055 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.295 0.732 13.146 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.698 1.489 13.356 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.057 2.443 12.718 1.00 0.00 H new ATOM 0 HD11 ILE A 31 11.461 1.041 14.685 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.039 0.074 15.144 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.169 0.740 13.498 1.00 0.00 H new ATOM 431 N SER A 32 7.553 4.605 13.189 1.00 0.00 N ATOM 432 CA SER A 32 7.926 5.715 12.329 1.00 0.00 C ATOM 433 C SER A 32 7.710 7.041 13.061 1.00 0.00 C ATOM 434 O SER A 32 8.480 7.984 12.886 1.00 0.00 O ATOM 435 CB SER A 32 7.127 5.692 11.024 1.00 0.00 C ATOM 436 OG SER A 32 7.617 6.643 10.083 1.00 0.00 O ATOM 0 H SER A 32 7.014 3.871 12.729 1.00 0.00 H new ATOM 0 HA SER A 32 8.982 5.614 12.079 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.172 4.694 10.588 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.078 5.899 11.237 1.00 0.00 H new ATOM 0 HG SER A 32 7.083 6.597 9.263 1.00 0.00 H new ATOM 441 N GLY A 33 6.658 7.070 13.867 1.00 0.00 N ATOM 442 CA GLY A 33 6.331 8.265 14.627 1.00 0.00 C ATOM 443 C GLY A 33 7.303 8.458 15.792 1.00 0.00 C ATOM 444 O GLY A 33 7.702 9.582 16.093 1.00 0.00 O ATOM 0 H GLY A 33 6.022 6.286 14.010 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.364 9.136 13.973 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.312 8.191 15.007 1.00 0.00 H new ATOM 448 N TRP A 34 7.657 7.344 16.415 1.00 0.00 N ATOM 449 CA TRP A 34 8.576 7.376 17.541 1.00 0.00 C ATOM 450 C TRP A 34 9.894 7.986 17.059 1.00 0.00 C ATOM 451 O TRP A 34 10.347 8.996 17.595 1.00 0.00 O ATOM 452 CB TRP A 34 8.749 5.982 18.147 1.00 0.00 C ATOM 453 CG TRP A 34 9.417 5.980 19.524 1.00 0.00 C ATOM 454 CD1 TRP A 34 9.126 6.749 20.582 1.00 0.00 C ATOM 455 CD2 TRP A 34 10.506 5.135 19.950 1.00 0.00 C ATOM 456 NE1 TRP A 34 9.946 6.461 21.656 1.00 0.00 N ATOM 457 CE2 TRP A 34 10.811 5.448 21.259 1.00 0.00 C ATOM 458 CE3 TRP A 34 11.210 4.138 19.253 1.00 0.00 C ATOM 459 CZ2 TRP A 34 11.826 4.812 21.983 1.00 0.00 C ATOM 460 CZ3 TRP A 34 12.222 3.511 19.990 1.00 0.00 C ATOM 461 CH2 TRP A 34 12.542 3.815 21.309 1.00 0.00 C ATOM 0 H TRP A 34 7.324 6.414 16.162 1.00 0.00 H new ATOM 0 HA TRP A 34 8.179 7.996 18.345 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.771 5.509 18.229 1.00 0.00 H new ATOM 0 HB3 TRP A 34 9.342 5.372 17.466 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.349 7.499 20.594 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.921 6.909 22.572 1.00 0.00 H new ATOM 0 HE3 TRP A 34 10.988 3.876 18.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 12.045 5.076 23.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 12.794 2.737 19.500 1.00 0.00 H new ATOM 0 HH2 TRP A 34 13.338 3.285 21.811 1.00 0.00 H new ATOM 471 N ALA A 35 10.471 7.347 16.053 1.00 0.00 N ATOM 472 CA ALA A 35 11.728 7.814 15.492 1.00 0.00 C ATOM 473 C ALA A 35 11.552 9.245 14.980 1.00 0.00 C ATOM 474 O ALA A 35 12.445 10.077 15.131 1.00 0.00 O ATOM 475 CB ALA A 35 12.186 6.854 14.393 1.00 0.00 C ATOM 0 H ALA A 35 10.092 6.509 15.611 1.00 0.00 H new ATOM 0 HA ALA A 35 12.506 7.830 16.255 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.129 7.205 13.973 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.325 5.858 14.814 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.431 6.814 13.607 1.00 0.00 H new ATOM 481 N SER A 36 10.393 9.488 14.384 1.00 0.00 N ATOM 482 CA SER A 36 10.089 10.805 13.849 1.00 0.00 C ATOM 483 C SER A 36 9.979 11.820 14.988 1.00 0.00 C ATOM 484 O SER A 36 10.342 12.984 14.824 1.00 0.00 O ATOM 485 CB SER A 36 8.796 10.781 13.031 1.00 0.00 C ATOM 486 OG SER A 36 8.495 12.056 12.473 1.00 0.00 O ATOM 0 H SER A 36 9.654 8.796 14.260 1.00 0.00 H new ATOM 0 HA SER A 36 10.901 11.101 13.185 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.887 10.047 12.230 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.971 10.459 13.666 1.00 0.00 H new ATOM 0 HG SER A 36 7.664 11.999 11.957 1.00 0.00 H new ATOM 491 N GLY A 37 9.478 11.342 16.118 1.00 0.00 N ATOM 492 CA GLY A 37 9.314 12.194 17.283 1.00 0.00 C ATOM 493 C GLY A 37 10.673 12.593 17.864 1.00 0.00 C ATOM 494 O GLY A 37 10.966 13.779 18.007 1.00 0.00 O ATOM 0 H GLY A 37 9.180 10.375 16.251 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.755 13.088 17.009 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.729 11.672 18.041 1.00 0.00 H new ATOM 498 N LEU A 38 11.465 11.581 18.182 1.00 0.00 N ATOM 499 CA LEU A 38 12.785 11.811 18.744 1.00 0.00 C ATOM 500 C LEU A 38 13.585 12.713 17.802 1.00 0.00 C ATOM 501 O LEU A 38 14.155 13.715 18.233 1.00 0.00 O ATOM 502 CB LEU A 38 13.475 10.481 19.055 1.00 0.00 C ATOM 503 CG LEU A 38 13.579 9.492 17.892 1.00 0.00 C ATOM 504 CD1 LEU A 38 14.787 9.808 17.008 1.00 0.00 C ATOM 505 CD2 LEU A 38 13.603 8.049 18.400 1.00 0.00 C ATOM 0 H LEU A 38 11.218 10.599 18.061 1.00 0.00 H new ATOM 0 HA LEU A 38 12.707 12.333 19.697 1.00 0.00 H new ATOM 0 HB2 LEU A 38 14.481 10.692 19.418 1.00 0.00 H new ATOM 0 HB3 LEU A 38 12.937 9.997 19.870 1.00 0.00 H new ATOM 0 HG LEU A 38 12.689 9.601 17.272 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.837 9.090 16.190 1.00 0.00 H new ATOM 0 HD12 LEU A 38 14.687 10.815 16.602 1.00 0.00 H new ATOM 0 HD13 LEU A 38 15.699 9.745 17.602 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.677 7.366 17.553 1.00 0.00 H new ATOM 0 HD22 LEU A 38 14.462 7.908 19.056 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.687 7.843 18.953 1.00 0.00 H new ATOM 516 N ALA A 39 13.602 12.326 16.536 1.00 0.00 N ATOM 517 CA ALA A 39 14.323 13.088 15.530 1.00 0.00 C ATOM 518 C ALA A 39 13.627 14.435 15.320 1.00 0.00 C ATOM 519 O ALA A 39 14.271 15.423 14.972 1.00 0.00 O ATOM 520 CB ALA A 39 14.414 12.272 14.239 1.00 0.00 C ATOM 0 H ALA A 39 13.128 11.495 16.183 1.00 0.00 H new ATOM 0 HA ALA A 39 15.342 13.291 15.860 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.955 12.844 13.485 1.00 0.00 H new ATOM 0 HB2 ALA A 39 14.942 11.339 14.435 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.410 12.051 13.876 1.00 0.00 H new ATOM 526 N GLY A 40 12.320 14.430 15.541 1.00 0.00 N ATOM 527 CA GLY A 40 11.530 15.638 15.381 1.00 0.00 C ATOM 528 C GLY A 40 11.684 16.559 16.593 1.00 0.00 C ATOM 529 O GLY A 40 10.728 16.785 17.332 1.00 0.00 O ATOM 0 H GLY A 40 11.789 13.608 15.829 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.842 16.164 14.478 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.480 15.376 15.250 1.00 0.00 H new ATOM 533 N MET A 41 12.897 17.067 16.759 1.00 0.00 N ATOM 534 CA MET A 41 13.189 17.959 17.868 1.00 0.00 C ATOM 535 C MET A 41 12.902 17.279 19.208 1.00 0.00 C ATOM 536 O MET A 41 13.387 17.720 20.249 1.00 0.00 O ATOM 537 CB MET A 41 12.338 19.224 17.745 1.00 0.00 C ATOM 538 CG MET A 41 13.193 20.421 17.320 1.00 0.00 C ATOM 539 SD MET A 41 12.868 21.813 18.390 1.00 0.00 S ATOM 540 CE MET A 41 13.943 23.030 17.649 1.00 0.00 C ATOM 0 H MET A 41 13.688 16.878 16.144 1.00 0.00 H new ATOM 0 HA MET A 41 14.247 18.218 17.832 1.00 0.00 H new ATOM 0 HB2 MET A 41 11.544 19.063 17.016 1.00 0.00 H new ATOM 0 HB3 MET A 41 11.857 19.437 18.699 1.00 0.00 H new ATOM 0 HG2 MET A 41 14.250 20.157 17.363 1.00 0.00 H new ATOM 0 HG3 MET A 41 12.973 20.687 16.286 1.00 0.00 H new ATOM 0 HE1 MET A 41 13.863 23.968 18.198 1.00 0.00 H new ATOM 0 HE2 MET A 41 14.973 22.675 17.684 1.00 0.00 H new ATOM 0 HE3 MET A 41 13.650 23.191 16.612 1.00 0.00 H new