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 153:sc= -0.15 (180deg=-0.575) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 8.572 -0.129 12.233 1.00 0.00 N ATOM 392 CA GLY A 29 9.547 0.499 13.107 1.00 0.00 C ATOM 393 C GLY A 29 9.426 2.023 13.058 1.00 0.00 C ATOM 394 O GLY A 29 9.391 2.681 14.097 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.401 0.152 14.130 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.552 0.201 12.810 1.00 0.00 H new ATOM 398 N MET A 30 9.364 2.541 11.839 1.00 0.00 N ATOM 399 CA MET A 30 9.247 3.976 11.641 1.00 0.00 C ATOM 400 C MET A 30 7.989 4.522 12.318 1.00 0.00 C ATOM 401 O MET A 30 8.059 5.478 13.090 1.00 0.00 O ATOM 402 CB MET A 30 9.195 4.282 10.143 1.00 0.00 C ATOM 403 CG MET A 30 10.602 4.462 9.571 1.00 0.00 C ATOM 404 SD MET A 30 10.737 6.053 8.771 1.00 0.00 S ATOM 405 CE MET A 30 12.421 5.964 8.186 1.00 0.00 C ATOM 0 H MET A 30 9.393 1.993 10.979 1.00 0.00 H new ATOM 0 HA MET A 30 10.116 4.458 12.089 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.687 3.472 9.620 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.611 5.187 9.973 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.341 4.383 10.369 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.818 3.667 8.857 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.672 6.884 7.659 1.00 0.00 H new ATOM 0 HE2 MET A 30 13.094 5.836 9.034 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.526 5.117 7.508 1.00 0.00 H new ATOM 413 N ILE A 31 6.866 3.892 12.005 1.00 0.00 N ATOM 414 CA ILE A 31 5.593 4.303 12.574 1.00 0.00 C ATOM 415 C ILE A 31 5.702 4.316 14.100 1.00 0.00 C ATOM 416 O ILE A 31 5.413 5.326 14.738 1.00 0.00 O ATOM 417 CB ILE A 31 4.460 3.421 12.045 1.00 0.00 C ATOM 418 CG1 ILE A 31 3.111 3.859 12.619 1.00 0.00 C ATOM 419 CG2 ILE A 31 4.745 1.942 12.316 1.00 0.00 C ATOM 420 CD1 ILE A 31 1.985 2.944 12.131 1.00 0.00 C ATOM 0 H ILE A 31 6.811 3.100 11.365 1.00 0.00 H new ATOM 0 HA ILE A 31 5.347 5.318 12.263 1.00 0.00 H new ATOM 0 HB ILE A 31 4.406 3.546 10.964 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.152 3.842 13.708 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.903 4.887 12.324 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.925 1.337 11.930 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.672 1.654 11.821 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.841 1.781 13.390 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.037 3.277 12.553 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.931 2.982 11.043 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.184 1.921 12.449 1.00 0.00 H new ATOM 431 N SER A 32 6.119 3.180 14.641 1.00 0.00 N ATOM 432 CA SER A 32 6.269 3.048 16.080 1.00 0.00 C ATOM 433 C SER A 32 6.886 4.322 16.661 1.00 0.00 C ATOM 434 O SER A 32 6.543 4.733 17.769 1.00 0.00 O ATOM 435 CB SER A 32 7.128 1.832 16.435 1.00 0.00 C ATOM 436 OG SER A 32 6.696 1.207 17.640 1.00 0.00 O ATOM 0 H SER A 32 6.357 2.343 14.109 1.00 0.00 H new ATOM 0 HA SER A 32 5.281 2.900 16.515 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.090 1.111 15.619 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.168 2.141 16.539 1.00 0.00 H new ATOM 0 HG SER A 32 7.268 0.435 17.831 1.00 0.00 H new ATOM 441 N GLY A 33 7.786 4.911 15.887 1.00 0.00 N ATOM 442 CA GLY A 33 8.454 6.130 16.311 1.00 0.00 C ATOM 443 C GLY A 33 7.509 7.330 16.231 1.00 0.00 C ATOM 444 O GLY A 33 7.470 8.156 17.142 1.00 0.00 O ATOM 0 H GLY A 33 8.068 4.567 14.969 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.815 6.014 17.333 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.327 6.308 15.683 1.00 0.00 H new ATOM 448 N TRP A 34 6.769 7.388 15.134 1.00 0.00 N ATOM 449 CA TRP A 34 5.825 8.473 14.923 1.00 0.00 C ATOM 450 C TRP A 34 4.823 8.460 16.079 1.00 0.00 C ATOM 451 O TRP A 34 4.665 9.459 16.779 1.00 0.00 O ATOM 452 CB TRP A 34 5.157 8.360 13.551 1.00 0.00 C ATOM 453 CG TRP A 34 4.422 9.627 13.111 1.00 0.00 C ATOM 454 CD1 TRP A 34 4.877 10.887 13.107 1.00 0.00 C ATOM 455 CD2 TRP A 34 3.072 9.706 12.607 1.00 0.00 C ATOM 456 NE1 TRP A 34 3.925 11.769 12.640 1.00 0.00 N ATOM 457 CE2 TRP A 34 2.791 11.028 12.326 1.00 0.00 C ATOM 458 CE3 TRP A 34 2.118 8.694 12.396 1.00 0.00 C ATOM 459 CZ2 TRP A 34 1.560 11.460 11.819 1.00 0.00 C ATOM 460 CZ3 TRP A 34 0.892 9.142 11.889 1.00 0.00 C ATOM 461 CH2 TRP A 34 0.595 10.468 11.600 1.00 0.00 C ATOM 0 H TRP A 34 6.804 6.701 14.381 1.00 0.00 H new ATOM 0 HA TRP A 34 6.338 9.435 14.918 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.916 8.116 12.808 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.450 7.530 13.569 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.866 11.176 13.429 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.033 12.779 12.543 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.316 7.654 12.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 1.365 12.501 11.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.123 8.405 11.710 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -0.376 10.733 11.208 1.00 0.00 H new ATOM 471 N ALA A 35 4.173 7.318 16.244 1.00 0.00 N ATOM 472 CA ALA A 35 3.191 7.162 17.302 1.00 0.00 C ATOM 473 C ALA A 35 3.861 7.412 18.654 1.00 0.00 C ATOM 474 O ALA A 35 3.260 8.005 19.549 1.00 0.00 O ATOM 475 CB ALA A 35 2.560 5.770 17.213 1.00 0.00 C ATOM 0 H ALA A 35 4.308 6.491 15.662 1.00 0.00 H new ATOM 0 HA ALA A 35 2.389 7.891 17.191 1.00 0.00 H new ATOM 0 HB1 ALA A 35 1.823 5.653 18.007 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.072 5.653 16.245 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.335 5.011 17.323 1.00 0.00 H new ATOM 481 N SER A 36 5.098 6.948 18.761 1.00 0.00 N ATOM 482 CA SER A 36 5.856 7.114 19.990 1.00 0.00 C ATOM 483 C SER A 36 5.999 8.602 20.319 1.00 0.00 C ATOM 484 O SER A 36 5.952 8.990 21.486 1.00 0.00 O ATOM 485 CB SER A 36 7.235 6.460 19.878 1.00 0.00 C ATOM 486 OG SER A 36 8.059 6.759 21.002 1.00 0.00 O ATOM 0 H SER A 36 5.594 6.457 18.017 1.00 0.00 H new ATOM 0 HA SER A 36 5.314 6.621 20.797 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.118 5.380 19.791 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.726 6.802 18.967 1.00 0.00 H new ATOM 0 HG SER A 36 8.930 6.323 20.894 1.00 0.00 H new ATOM 491 N GLY A 37 6.170 9.393 19.271 1.00 0.00 N ATOM 492 CA GLY A 37 6.319 10.829 19.435 1.00 0.00 C ATOM 493 C GLY A 37 4.996 11.475 19.853 1.00 0.00 C ATOM 494 O GLY A 37 4.955 12.251 20.807 1.00 0.00 O ATOM 0 H GLY A 37 6.209 9.067 18.305 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.082 11.035 20.186 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.664 11.271 18.500 1.00 0.00 H new ATOM 498 N LEU A 38 3.948 11.129 19.119 1.00 0.00 N ATOM 499 CA LEU A 38 2.627 11.665 19.402 1.00 0.00 C ATOM 500 C LEU A 38 2.223 11.286 20.828 1.00 0.00 C ATOM 501 O LEU A 38 1.819 12.143 21.612 1.00 0.00 O ATOM 502 CB LEU A 38 1.627 11.214 18.338 1.00 0.00 C ATOM 503 CG LEU A 38 2.041 11.449 16.884 1.00 0.00 C ATOM 504 CD1 LEU A 38 1.455 10.375 15.966 1.00 0.00 C ATOM 505 CD2 LEU A 38 1.663 12.860 16.428 1.00 0.00 C ATOM 0 H LEU A 38 3.987 10.485 18.329 1.00 0.00 H new ATOM 0 HA LEU A 38 2.638 12.754 19.353 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.439 10.149 18.473 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.683 11.730 18.514 1.00 0.00 H new ATOM 0 HG LEU A 38 3.126 11.369 16.821 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.765 10.566 14.939 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.815 9.394 16.277 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.367 10.398 16.027 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.968 13.001 15.391 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.584 12.992 16.510 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.167 13.593 17.058 1.00 0.00 H new ATOM 516 N ALA A 39 2.345 9.999 21.121 1.00 0.00 N ATOM 517 CA ALA A 39 1.997 9.495 22.439 1.00 0.00 C ATOM 518 C ALA A 39 2.946 10.097 23.477 1.00 0.00 C ATOM 519 O ALA A 39 2.586 10.235 24.645 1.00 0.00 O ATOM 520 CB ALA A 39 2.039 7.966 22.427 1.00 0.00 C ATOM 0 H ALA A 39 2.680 9.290 20.468 1.00 0.00 H new ATOM 0 HA ALA A 39 0.983 9.791 22.709 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.778 7.587 23.415 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.326 7.588 21.694 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.042 7.632 22.163 1.00 0.00 H new ATOM 526 N GLY A 40 4.139 10.438 23.014 1.00 0.00 N ATOM 527 CA GLY A 40 5.142 11.023 23.888 1.00 0.00 C ATOM 528 C GLY A 40 4.857 12.505 24.135 1.00 0.00 C ATOM 529 O GLY A 40 5.688 13.360 23.832 1.00 0.00 O ATOM 0 H GLY A 40 4.434 10.321 22.045 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.158 10.489 24.838 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.130 10.908 23.442 1.00 0.00 H new ATOM 533 N MET A 41 3.681 12.765 24.686 1.00 0.00 N ATOM 534 CA MET A 41 3.276 14.129 24.978 1.00 0.00 C ATOM 535 C MET A 41 3.347 15.003 23.724 1.00 0.00 C ATOM 536 O MET A 41 2.400 15.724 23.411 1.00 0.00 O ATOM 537 CB MET A 41 4.188 14.712 26.060 1.00 0.00 C ATOM 538 CG MET A 41 3.701 14.321 27.456 1.00 0.00 C ATOM 539 SD MET A 41 2.391 15.416 27.975 1.00 0.00 S ATOM 540 CE MET A 41 1.003 14.296 27.904 1.00 0.00 C ATOM 0 H MET A 41 2.995 12.053 24.938 1.00 0.00 H new ATOM 0 HA MET A 41 2.244 14.114 25.329 1.00 0.00 H new ATOM 0 HB2 MET A 41 5.207 14.354 25.913 1.00 0.00 H new ATOM 0 HB3 MET A 41 4.215 15.798 25.971 1.00 0.00 H new ATOM 0 HG2 MET A 41 3.344 13.291 27.450 1.00 0.00 H new ATOM 0 HG3 MET A 41 4.528 14.368 28.165 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.238 14.619 28.611 1.00 0.00 H new ATOM 0 HE2 MET A 41 0.588 14.294 26.896 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.334 13.290 28.162 1.00 0.00 H new