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 -158:sc= -0.0413 (180deg=-0.305) 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 5.101 0.985 10.587 1.00 0.00 N ATOM 392 CA GLY A 29 4.200 2.112 10.414 1.00 0.00 C ATOM 393 C GLY A 29 3.675 2.607 11.763 1.00 0.00 C ATOM 394 O GLY A 29 3.705 3.804 12.044 1.00 0.00 O ATOM 0 HA2 GLY A 29 4.720 2.922 9.903 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.363 1.819 9.780 1.00 0.00 H new ATOM 398 N MET A 30 3.206 1.660 12.563 1.00 0.00 N ATOM 399 CA MET A 30 2.675 1.984 13.876 1.00 0.00 C ATOM 400 C MET A 30 3.745 2.633 14.756 1.00 0.00 C ATOM 401 O MET A 30 3.509 3.679 15.357 1.00 0.00 O ATOM 402 CB MET A 30 2.164 0.709 14.550 1.00 0.00 C ATOM 403 CG MET A 30 0.702 0.444 14.185 1.00 0.00 C ATOM 404 SD MET A 30 -0.366 1.015 15.497 1.00 0.00 S ATOM 405 CE MET A 30 -0.080 -0.264 16.708 1.00 0.00 C ATOM 0 H MET A 30 3.183 0.668 12.327 1.00 0.00 H new ATOM 0 HA MET A 30 1.856 2.692 13.750 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.778 -0.139 14.246 1.00 0.00 H new ATOM 0 HB3 MET A 30 2.262 0.801 15.632 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.453 0.953 13.254 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.548 -0.622 14.017 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.918 -0.300 17.404 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.015 -1.226 16.205 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.838 -0.048 17.255 1.00 0.00 H new ATOM 413 N ILE A 31 4.900 1.985 14.803 1.00 0.00 N ATOM 414 CA ILE A 31 6.008 2.486 15.598 1.00 0.00 C ATOM 415 C ILE A 31 6.309 3.930 15.194 1.00 0.00 C ATOM 416 O ILE A 31 6.321 4.826 16.037 1.00 0.00 O ATOM 417 CB ILE A 31 7.213 1.552 15.486 1.00 0.00 C ATOM 418 CG1 ILE A 31 8.363 2.030 16.376 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.648 1.389 14.028 1.00 0.00 C ATOM 420 CD1 ILE A 31 9.586 1.123 16.226 1.00 0.00 C ATOM 0 H ILE A 31 5.092 1.117 14.303 1.00 0.00 H new ATOM 0 HA ILE A 31 5.742 2.500 16.655 1.00 0.00 H new ATOM 0 HB ILE A 31 6.915 0.567 15.845 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.630 3.053 16.113 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.041 2.043 17.417 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.507 0.720 13.977 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.826 0.969 13.448 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.921 2.362 13.619 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.388 1.485 16.869 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.322 0.105 16.513 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.920 1.132 15.189 1.00 0.00 H new ATOM 431 N SER A 32 6.544 4.113 13.903 1.00 0.00 N ATOM 432 CA SER A 32 6.845 5.433 13.377 1.00 0.00 C ATOM 433 C SER A 32 5.913 6.471 14.005 1.00 0.00 C ATOM 434 O SER A 32 6.328 7.597 14.280 1.00 0.00 O ATOM 435 CB SER A 32 6.717 5.460 11.852 1.00 0.00 C ATOM 436 OG SER A 32 7.624 6.385 11.256 1.00 0.00 O ATOM 0 H SER A 32 6.532 3.369 13.206 1.00 0.00 H new ATOM 0 HA SER A 32 7.876 5.677 13.633 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.904 4.462 11.455 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.696 5.726 11.579 1.00 0.00 H new ATOM 0 HG SER A 32 7.513 6.371 10.282 1.00 0.00 H new ATOM 441 N GLY A 33 4.673 6.057 14.214 1.00 0.00 N ATOM 442 CA GLY A 33 3.680 6.937 14.806 1.00 0.00 C ATOM 443 C GLY A 33 3.977 7.185 16.286 1.00 0.00 C ATOM 444 O GLY A 33 3.831 8.304 16.774 1.00 0.00 O ATOM 0 H GLY A 33 4.333 5.123 13.984 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.665 7.886 14.271 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.689 6.496 14.700 1.00 0.00 H new ATOM 448 N TRP A 34 4.391 6.121 16.960 1.00 0.00 N ATOM 449 CA TRP A 34 4.712 6.209 18.374 1.00 0.00 C ATOM 450 C TRP A 34 5.794 7.277 18.548 1.00 0.00 C ATOM 451 O TRP A 34 5.651 8.182 19.371 1.00 0.00 O ATOM 452 CB TRP A 34 5.124 4.844 18.928 1.00 0.00 C ATOM 453 CG TRP A 34 5.177 4.783 20.456 1.00 0.00 C ATOM 454 CD1 TRP A 34 4.236 5.165 21.330 1.00 0.00 C ATOM 455 CD2 TRP A 34 6.272 4.294 21.260 1.00 0.00 C ATOM 456 NE1 TRP A 34 4.642 4.958 22.633 1.00 0.00 N ATOM 457 CE2 TRP A 34 5.919 4.412 22.589 1.00 0.00 C ATOM 458 CE3 TRP A 34 7.518 3.768 20.876 1.00 0.00 C ATOM 459 CZ2 TRP A 34 6.757 4.025 23.641 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.345 3.388 21.939 1.00 0.00 C ATOM 461 CH2 TRP A 34 8.005 3.500 23.283 1.00 0.00 C ATOM 0 H TRP A 34 4.511 5.194 16.552 1.00 0.00 H new ATOM 0 HA TRP A 34 3.836 6.505 18.951 1.00 0.00 H new ATOM 0 HB2 TRP A 34 4.423 4.091 18.569 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.104 4.583 18.530 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.280 5.582 21.050 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.104 5.167 23.474 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.814 3.665 19.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 6.457 4.126 24.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.315 2.979 21.699 1.00 0.00 H new ATOM 0 HH2 TRP A 34 8.700 3.184 24.047 1.00 0.00 H new ATOM 471 N ALA A 35 6.850 7.138 17.762 1.00 0.00 N ATOM 472 CA ALA A 35 7.955 8.079 17.819 1.00 0.00 C ATOM 473 C ALA A 35 7.465 9.461 17.381 1.00 0.00 C ATOM 474 O ALA A 35 7.911 10.478 17.909 1.00 0.00 O ATOM 475 CB ALA A 35 9.108 7.568 16.953 1.00 0.00 C ATOM 0 H ALA A 35 6.964 6.387 17.081 1.00 0.00 H new ATOM 0 HA ALA A 35 8.329 8.169 18.839 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.937 8.275 16.996 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.439 6.598 17.323 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.771 7.467 15.921 1.00 0.00 H new ATOM 481 N SER A 36 6.554 9.453 16.419 1.00 0.00 N ATOM 482 CA SER A 36 5.999 10.693 15.903 1.00 0.00 C ATOM 483 C SER A 36 5.287 11.453 17.024 1.00 0.00 C ATOM 484 O SER A 36 5.322 12.682 17.065 1.00 0.00 O ATOM 485 CB SER A 36 5.034 10.425 14.746 1.00 0.00 C ATOM 486 OG SER A 36 5.378 11.168 13.581 1.00 0.00 O ATOM 0 H SER A 36 6.186 8.607 15.983 1.00 0.00 H new ATOM 0 HA SER A 36 6.818 11.303 15.523 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.037 9.361 14.511 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.020 10.681 15.053 1.00 0.00 H new ATOM 0 HG SER A 36 4.739 10.968 12.865 1.00 0.00 H new ATOM 491 N GLY A 37 4.657 10.690 17.905 1.00 0.00 N ATOM 492 CA GLY A 37 3.937 11.276 19.023 1.00 0.00 C ATOM 493 C GLY A 37 4.907 11.798 20.086 1.00 0.00 C ATOM 494 O GLY A 37 4.767 12.926 20.558 1.00 0.00 O ATOM 0 H GLY A 37 4.630 9.671 17.867 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.308 12.092 18.668 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.274 10.531 19.464 1.00 0.00 H new ATOM 498 N LEU A 38 5.866 10.953 20.432 1.00 0.00 N ATOM 499 CA LEU A 38 6.858 11.315 21.430 1.00 0.00 C ATOM 500 C LEU A 38 7.566 12.600 20.997 1.00 0.00 C ATOM 501 O LEU A 38 7.665 13.550 21.772 1.00 0.00 O ATOM 502 CB LEU A 38 7.810 10.145 21.687 1.00 0.00 C ATOM 503 CG LEU A 38 7.152 8.804 22.019 1.00 0.00 C ATOM 504 CD1 LEU A 38 7.993 7.637 21.498 1.00 0.00 C ATOM 505 CD2 LEU A 38 6.872 8.686 23.519 1.00 0.00 C ATOM 0 H LEU A 38 5.978 10.018 20.039 1.00 0.00 H new ATOM 0 HA LEU A 38 6.378 11.522 22.387 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.436 10.011 20.805 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.472 10.415 22.509 1.00 0.00 H new ATOM 0 HG LEU A 38 6.190 8.760 21.509 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.503 6.696 21.747 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.096 7.717 20.416 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.980 7.665 21.959 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.404 7.724 23.727 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.809 8.761 24.071 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.203 9.489 23.829 1.00 0.00 H new ATOM 516 N ALA A 39 8.039 12.590 19.760 1.00 0.00 N ATOM 517 CA ALA A 39 8.734 13.743 19.213 1.00 0.00 C ATOM 518 C ALA A 39 7.753 14.910 19.083 1.00 0.00 C ATOM 519 O ALA A 39 8.158 16.071 19.114 1.00 0.00 O ATOM 520 CB ALA A 39 9.374 13.367 17.876 1.00 0.00 C ATOM 0 H ALA A 39 7.955 11.800 19.120 1.00 0.00 H new ATOM 0 HA ALA A 39 9.536 14.060 19.880 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.895 14.232 17.466 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.084 12.554 18.028 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.599 13.046 17.179 1.00 0.00 H new ATOM 526 N GLY A 40 6.483 14.561 18.942 1.00 0.00 N ATOM 527 CA GLY A 40 5.442 15.565 18.807 1.00 0.00 C ATOM 528 C GLY A 40 5.149 16.234 20.152 1.00 0.00 C ATOM 529 O GLY A 40 4.054 16.092 20.694 1.00 0.00 O ATOM 0 H GLY A 40 6.151 13.597 18.918 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.750 16.318 18.081 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.534 15.103 18.421 1.00 0.00 H new ATOM 533 N MET A 41 6.146 16.950 20.650 1.00 0.00 N ATOM 534 CA MET A 41 6.009 17.641 21.921 1.00 0.00 C ATOM 535 C MET A 41 4.852 18.643 21.878 1.00 0.00 C ATOM 536 O MET A 41 4.532 19.270 22.886 1.00 0.00 O ATOM 537 CB MET A 41 7.310 18.378 22.244 1.00 0.00 C ATOM 538 CG MET A 41 8.159 17.582 23.238 1.00 0.00 C ATOM 539 SD MET A 41 9.840 17.467 22.650 1.00 0.00 S ATOM 540 CE MET A 41 10.594 16.625 24.032 1.00 0.00 C ATOM 0 H MET A 41 7.052 17.067 20.196 1.00 0.00 H new ATOM 0 HA MET A 41 5.798 16.902 22.694 1.00 0.00 H new ATOM 0 HB2 MET A 41 7.876 18.543 21.327 1.00 0.00 H new ATOM 0 HB3 MET A 41 7.083 19.360 22.659 1.00 0.00 H new ATOM 0 HG2 MET A 41 8.139 18.065 24.215 1.00 0.00 H new ATOM 0 HG3 MET A 41 7.741 16.584 23.368 1.00 0.00 H new ATOM 0 HE1 MET A 41 11.654 16.471 23.830 1.00 0.00 H new ATOM 0 HE2 MET A 41 10.480 17.229 24.932 1.00 0.00 H new ATOM 0 HE3 MET A 41 10.109 15.660 24.179 1.00 0.00 H new