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 91:sc= 0.00683 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 4.381 1.054 11.158 1.00 0.00 N ATOM 392 CA GLY A 29 3.592 2.271 11.068 1.00 0.00 C ATOM 393 C GLY A 29 3.318 2.852 12.456 1.00 0.00 C ATOM 394 O GLY A 29 3.615 4.016 12.716 1.00 0.00 O ATOM 0 HA2 GLY A 29 4.119 3.006 10.460 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.648 2.060 10.566 1.00 0.00 H new ATOM 398 N MET A 30 2.754 2.012 13.313 1.00 0.00 N ATOM 399 CA MET A 30 2.437 2.426 14.668 1.00 0.00 C ATOM 400 C MET A 30 3.689 2.911 15.401 1.00 0.00 C ATOM 401 O MET A 30 3.701 4.007 15.961 1.00 0.00 O ATOM 402 CB MET A 30 1.821 1.251 15.432 1.00 0.00 C ATOM 403 CG MET A 30 0.304 1.208 15.241 1.00 0.00 C ATOM 404 SD MET A 30 -0.515 1.629 16.770 1.00 0.00 S ATOM 405 CE MET A 30 -0.923 -0.005 17.362 1.00 0.00 C ATOM 0 H MET A 30 2.509 1.046 13.094 1.00 0.00 H new ATOM 0 HA MET A 30 1.726 3.251 14.618 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.261 0.316 15.085 1.00 0.00 H new ATOM 0 HB3 MET A 30 2.055 1.340 16.493 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.008 1.904 14.456 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.002 0.213 14.917 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.444 0.073 18.316 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.566 -0.504 16.638 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.008 -0.583 17.494 1.00 0.00 H new ATOM 413 N ILE A 31 4.715 2.073 15.373 1.00 0.00 N ATOM 414 CA ILE A 31 5.969 2.402 16.028 1.00 0.00 C ATOM 415 C ILE A 31 6.470 3.752 15.511 1.00 0.00 C ATOM 416 O ILE A 31 6.734 4.662 16.296 1.00 0.00 O ATOM 417 CB ILE A 31 6.979 1.265 15.856 1.00 0.00 C ATOM 418 CG1 ILE A 31 8.295 1.589 16.563 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.187 0.937 14.376 1.00 0.00 C ATOM 420 CD1 ILE A 31 9.322 0.475 16.348 1.00 0.00 C ATOM 0 H ILE A 31 4.703 1.166 14.906 1.00 0.00 H new ATOM 0 HA ILE A 31 5.821 2.506 17.103 1.00 0.00 H new ATOM 0 HB ILE A 31 6.572 0.371 16.330 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.692 2.532 16.186 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.116 1.722 17.630 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.909 0.126 14.281 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.238 0.632 13.934 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.562 1.819 13.857 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.249 0.731 16.861 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.932 -0.461 16.748 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.517 0.361 15.282 1.00 0.00 H new ATOM 431 N SER A 32 6.586 3.840 14.194 1.00 0.00 N ATOM 432 CA SER A 32 7.050 5.063 13.563 1.00 0.00 C ATOM 433 C SER A 32 6.400 6.276 14.231 1.00 0.00 C ATOM 434 O SER A 32 7.027 7.325 14.369 1.00 0.00 O ATOM 435 CB SER A 32 6.749 5.058 12.063 1.00 0.00 C ATOM 436 OG SER A 32 7.200 6.249 11.423 1.00 0.00 O ATOM 0 H SER A 32 6.366 3.083 13.546 1.00 0.00 H new ATOM 0 HA SER A 32 8.131 5.123 13.689 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.227 4.195 11.600 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.676 4.948 11.909 1.00 0.00 H new ATOM 0 HG SER A 32 6.990 6.206 10.467 1.00 0.00 H new ATOM 441 N GLY A 33 5.149 6.092 14.628 1.00 0.00 N ATOM 442 CA GLY A 33 4.406 7.159 15.278 1.00 0.00 C ATOM 443 C GLY A 33 4.913 7.390 16.704 1.00 0.00 C ATOM 444 O GLY A 33 5.046 8.531 17.142 1.00 0.00 O ATOM 0 H GLY A 33 4.631 5.221 14.512 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.502 8.078 14.700 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.346 6.907 15.301 1.00 0.00 H new ATOM 448 N TRP A 34 5.180 6.287 17.389 1.00 0.00 N ATOM 449 CA TRP A 34 5.669 6.355 18.755 1.00 0.00 C ATOM 450 C TRP A 34 6.967 7.166 18.753 1.00 0.00 C ATOM 451 O TRP A 34 7.086 8.154 19.478 1.00 0.00 O ATOM 452 CB TRP A 34 5.841 4.954 19.346 1.00 0.00 C ATOM 453 CG TRP A 34 6.035 4.938 20.863 1.00 0.00 C ATOM 454 CD1 TRP A 34 5.307 5.569 21.795 1.00 0.00 C ATOM 455 CD2 TRP A 34 7.060 4.228 21.592 1.00 0.00 C ATOM 456 NE1 TRP A 34 5.785 5.319 23.065 1.00 0.00 N ATOM 457 CE2 TRP A 34 6.884 4.477 22.938 1.00 0.00 C ATOM 458 CE3 TRP A 34 8.099 3.402 21.129 1.00 0.00 C ATOM 459 CZ2 TRP A 34 7.711 3.938 23.931 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.917 2.873 22.134 1.00 0.00 C ATOM 461 CH2 TRP A 34 8.753 3.113 23.492 1.00 0.00 C ATOM 0 H TRP A 34 5.067 5.342 17.023 1.00 0.00 H new ATOM 0 HA TRP A 34 4.946 6.856 19.399 1.00 0.00 H new ATOM 0 HB2 TRP A 34 4.965 4.355 19.096 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.700 4.475 18.875 1.00 0.00 H new ATOM 0 HD1 TRP A 34 4.453 6.195 21.579 1.00 0.00 H new ATOM 0 HE1 TRP A 34 5.402 5.685 23.937 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.254 3.192 20.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 7.553 4.147 24.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.733 2.233 21.832 1.00 0.00 H new ATOM 0 HH2 TRP A 34 9.427 2.665 24.207 1.00 0.00 H new ATOM 471 N ALA A 35 7.905 6.719 17.932 1.00 0.00 N ATOM 472 CA ALA A 35 9.189 7.392 17.827 1.00 0.00 C ATOM 473 C ALA A 35 8.970 8.829 17.352 1.00 0.00 C ATOM 474 O ALA A 35 9.660 9.746 17.795 1.00 0.00 O ATOM 475 CB ALA A 35 10.105 6.601 16.890 1.00 0.00 C ATOM 0 H ALA A 35 7.802 5.900 17.333 1.00 0.00 H new ATOM 0 HA ALA A 35 9.679 7.438 18.800 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.068 7.106 16.811 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.253 5.597 17.288 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.647 6.536 15.903 1.00 0.00 H new ATOM 481 N SER A 36 8.005 8.983 16.456 1.00 0.00 N ATOM 482 CA SER A 36 7.686 10.293 15.916 1.00 0.00 C ATOM 483 C SER A 36 7.149 11.199 17.025 1.00 0.00 C ATOM 484 O SER A 36 7.389 12.405 17.017 1.00 0.00 O ATOM 485 CB SER A 36 6.669 10.186 14.777 1.00 0.00 C ATOM 486 OG SER A 36 7.296 10.225 13.498 1.00 0.00 O ATOM 0 H SER A 36 7.434 8.221 16.091 1.00 0.00 H new ATOM 0 HA SER A 36 8.599 10.729 15.511 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.108 9.257 14.878 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.951 11.002 14.854 1.00 0.00 H new ATOM 0 HG SER A 36 7.508 9.313 13.210 1.00 0.00 H new ATOM 491 N GLY A 37 6.430 10.584 17.953 1.00 0.00 N ATOM 492 CA GLY A 37 5.856 11.320 19.066 1.00 0.00 C ATOM 493 C GLY A 37 6.946 11.792 20.030 1.00 0.00 C ATOM 494 O GLY A 37 7.054 12.984 20.314 1.00 0.00 O ATOM 0 H GLY A 37 6.232 9.583 17.956 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.300 12.179 18.691 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.145 10.687 19.597 1.00 0.00 H new ATOM 498 N LEU A 38 7.725 10.834 20.508 1.00 0.00 N ATOM 499 CA LEU A 38 8.803 11.137 21.434 1.00 0.00 C ATOM 500 C LEU A 38 9.762 12.137 20.785 1.00 0.00 C ATOM 501 O LEU A 38 10.119 13.145 21.393 1.00 0.00 O ATOM 502 CB LEU A 38 9.483 9.851 21.906 1.00 0.00 C ATOM 503 CG LEU A 38 10.056 8.953 20.807 1.00 0.00 C ATOM 504 CD1 LEU A 38 11.483 9.369 20.447 1.00 0.00 C ATOM 505 CD2 LEU A 38 9.971 7.478 21.204 1.00 0.00 C ATOM 0 H LEU A 38 7.631 9.846 20.271 1.00 0.00 H new ATOM 0 HA LEU A 38 8.409 11.610 22.334 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.291 10.119 22.586 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.761 9.272 22.481 1.00 0.00 H new ATOM 0 HG LEU A 38 9.449 9.080 19.911 1.00 0.00 H new ATOM 0 HD11 LEU A 38 11.866 8.715 19.664 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.483 10.399 20.091 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.119 9.290 21.329 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.385 6.862 20.406 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.539 7.314 22.120 1.00 0.00 H new ATOM 0 HD23 LEU A 38 8.929 7.205 21.370 1.00 0.00 H new ATOM 516 N ALA A 39 10.152 11.824 19.558 1.00 0.00 N ATOM 517 CA ALA A 39 11.062 12.682 18.819 1.00 0.00 C ATOM 518 C ALA A 39 10.346 13.984 18.456 1.00 0.00 C ATOM 519 O ALA A 39 10.969 15.043 18.399 1.00 0.00 O ATOM 520 CB ALA A 39 11.579 11.938 17.587 1.00 0.00 C ATOM 0 H ALA A 39 9.854 10.987 19.057 1.00 0.00 H new ATOM 0 HA ALA A 39 11.927 12.940 19.430 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.262 12.582 17.033 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.105 11.036 17.901 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.739 11.664 16.948 1.00 0.00 H new ATOM 526 N GLY A 40 9.048 13.863 18.220 1.00 0.00 N ATOM 527 CA GLY A 40 8.241 15.018 17.865 1.00 0.00 C ATOM 528 C GLY A 40 7.899 15.850 19.102 1.00 0.00 C ATOM 529 O GLY A 40 6.727 16.018 19.438 1.00 0.00 O ATOM 0 H GLY A 40 8.535 12.983 18.268 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.779 15.635 17.145 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.323 14.689 17.379 1.00 0.00 H new ATOM 533 N MET A 41 8.943 16.350 19.747 1.00 0.00 N ATOM 534 CA MET A 41 8.768 17.162 20.939 1.00 0.00 C ATOM 535 C MET A 41 7.837 16.472 21.939 1.00 0.00 C ATOM 536 O MET A 41 8.169 16.346 23.116 1.00 0.00 O ATOM 537 CB MET A 41 8.184 18.521 20.551 1.00 0.00 C ATOM 538 CG MET A 41 8.864 19.651 21.326 1.00 0.00 C ATOM 539 SD MET A 41 7.742 20.315 22.546 1.00 0.00 S ATOM 540 CE MET A 41 7.241 21.816 21.721 1.00 0.00 C ATOM 0 H MET A 41 9.913 16.208 19.466 1.00 0.00 H new ATOM 0 HA MET A 41 9.742 17.297 21.410 1.00 0.00 H new ATOM 0 HB2 MET A 41 8.310 18.683 19.480 1.00 0.00 H new ATOM 0 HB3 MET A 41 7.113 18.531 20.751 1.00 0.00 H new ATOM 0 HG2 MET A 41 9.765 19.278 21.813 1.00 0.00 H new ATOM 0 HG3 MET A 41 9.175 20.438 20.639 1.00 0.00 H new ATOM 0 HE1 MET A 41 6.534 22.358 22.349 1.00 0.00 H new ATOM 0 HE2 MET A 41 8.116 22.440 21.538 1.00 0.00 H new ATOM 0 HE3 MET A 41 6.767 21.568 20.771 1.00 0.00 H new