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 6.196 -0.633 14.696 1.00 0.00 N ATOM 392 CA GLY A 29 6.924 -0.426 15.936 1.00 0.00 C ATOM 393 C GLY A 29 8.156 0.452 15.708 1.00 0.00 C ATOM 394 O GLY A 29 8.442 1.345 16.505 1.00 0.00 O ATOM 0 HA2 GLY A 29 6.270 0.042 16.672 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.230 -1.388 16.347 1.00 0.00 H new ATOM 398 N MET A 30 8.853 0.169 14.618 1.00 0.00 N ATOM 399 CA MET A 30 10.047 0.923 14.276 1.00 0.00 C ATOM 400 C MET A 30 9.743 2.419 14.182 1.00 0.00 C ATOM 401 O MET A 30 10.407 3.233 14.821 1.00 0.00 O ATOM 402 CB MET A 30 10.597 0.428 12.936 1.00 0.00 C ATOM 403 CG MET A 30 11.286 -0.928 13.094 1.00 0.00 C ATOM 404 SD MET A 30 13.018 -0.694 13.463 1.00 0.00 S ATOM 405 CE MET A 30 13.614 -2.360 13.221 1.00 0.00 C ATOM 0 H MET A 30 8.614 -0.572 13.960 1.00 0.00 H new ATOM 0 HA MET A 30 10.787 0.771 15.061 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.785 0.345 12.214 1.00 0.00 H new ATOM 0 HB3 MET A 30 11.305 1.155 12.538 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.809 -1.497 13.892 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.176 -1.510 12.179 1.00 0.00 H new ATOM 0 HE1 MET A 30 14.687 -2.394 13.412 1.00 0.00 H new ATOM 0 HE2 MET A 30 13.102 -3.033 13.908 1.00 0.00 H new ATOM 0 HE3 MET A 30 13.418 -2.671 12.195 1.00 0.00 H new ATOM 413 N ILE A 31 8.738 2.737 13.379 1.00 0.00 N ATOM 414 CA ILE A 31 8.338 4.121 13.193 1.00 0.00 C ATOM 415 C ILE A 31 8.044 4.751 14.556 1.00 0.00 C ATOM 416 O ILE A 31 8.613 5.786 14.901 1.00 0.00 O ATOM 417 CB ILE A 31 7.169 4.213 12.209 1.00 0.00 C ATOM 418 CG1 ILE A 31 6.777 5.671 11.960 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.983 3.374 12.687 1.00 0.00 C ATOM 420 CD1 ILE A 31 5.568 5.761 11.025 1.00 0.00 C ATOM 0 H ILE A 31 8.189 2.060 12.850 1.00 0.00 H new ATOM 0 HA ILE A 31 9.149 4.694 12.745 1.00 0.00 H new ATOM 0 HB ILE A 31 7.492 3.798 11.254 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.545 6.156 12.908 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.619 6.209 11.524 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.166 3.457 11.970 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.286 2.331 12.772 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.650 3.736 13.660 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.310 6.808 10.864 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.812 5.296 10.070 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.721 5.243 11.475 1.00 0.00 H new ATOM 431 N SER A 32 7.159 4.099 15.295 1.00 0.00 N ATOM 432 CA SER A 32 6.783 4.582 16.613 1.00 0.00 C ATOM 433 C SER A 32 8.028 5.035 17.378 1.00 0.00 C ATOM 434 O SER A 32 7.971 5.986 18.157 1.00 0.00 O ATOM 435 CB SER A 32 6.038 3.504 17.403 1.00 0.00 C ATOM 436 OG SER A 32 4.741 3.252 16.868 1.00 0.00 O ATOM 0 H SER A 32 6.691 3.240 15.006 1.00 0.00 H new ATOM 0 HA SER A 32 6.112 5.431 16.488 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.619 2.582 17.395 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.947 3.815 18.444 1.00 0.00 H new ATOM 0 HG SER A 32 4.298 2.557 17.398 1.00 0.00 H new ATOM 441 N GLY A 33 9.124 4.333 17.131 1.00 0.00 N ATOM 442 CA GLY A 33 10.381 4.651 17.787 1.00 0.00 C ATOM 443 C GLY A 33 10.979 5.944 17.228 1.00 0.00 C ATOM 444 O GLY A 33 11.508 6.763 17.979 1.00 0.00 O ATOM 0 H GLY A 33 9.168 3.545 16.485 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.219 4.755 18.860 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.085 3.831 17.649 1.00 0.00 H new ATOM 448 N TRP A 34 10.876 6.087 15.915 1.00 0.00 N ATOM 449 CA TRP A 34 11.400 7.266 15.247 1.00 0.00 C ATOM 450 C TRP A 34 10.710 8.494 15.845 1.00 0.00 C ATOM 451 O TRP A 34 11.375 9.427 16.291 1.00 0.00 O ATOM 452 CB TRP A 34 11.225 7.162 13.731 1.00 0.00 C ATOM 453 CG TRP A 34 12.007 8.211 12.940 1.00 0.00 C ATOM 454 CD1 TRP A 34 13.299 8.545 13.066 1.00 0.00 C ATOM 455 CD2 TRP A 34 11.493 9.055 11.888 1.00 0.00 C ATOM 456 NE1 TRP A 34 13.652 9.539 12.177 1.00 0.00 N ATOM 457 CE2 TRP A 34 12.519 9.858 11.437 1.00 0.00 C ATOM 458 CE3 TRP A 34 10.202 9.135 11.336 1.00 0.00 C ATOM 459 CZ2 TRP A 34 12.362 10.801 10.414 1.00 0.00 C ATOM 460 CZ3 TRP A 34 10.061 10.083 10.315 1.00 0.00 C ATOM 461 CH2 TRP A 34 11.085 10.899 9.849 1.00 0.00 C ATOM 0 H TRP A 34 10.437 5.406 15.296 1.00 0.00 H new ATOM 0 HA TRP A 34 12.474 7.355 15.410 1.00 0.00 H new ATOM 0 HB2 TRP A 34 11.538 6.170 13.407 1.00 0.00 H new ATOM 0 HB3 TRP A 34 10.166 7.256 13.491 1.00 0.00 H new ATOM 0 HD1 TRP A 34 13.978 8.093 13.774 1.00 0.00 H new ATOM 0 HE1 TRP A 34 14.575 9.962 12.080 1.00 0.00 H new ATOM 0 HE3 TRP A 34 9.384 8.515 11.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 13.182 11.419 10.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.088 10.187 9.858 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.896 11.606 9.054 1.00 0.00 H new ATOM 471 N ALA A 35 9.387 8.453 15.836 1.00 0.00 N ATOM 472 CA ALA A 35 8.600 9.550 16.372 1.00 0.00 C ATOM 473 C ALA A 35 8.909 9.713 17.862 1.00 0.00 C ATOM 474 O ALA A 35 8.963 10.833 18.370 1.00 0.00 O ATOM 475 CB ALA A 35 7.115 9.291 16.110 1.00 0.00 C ATOM 0 H ALA A 35 8.839 7.676 15.466 1.00 0.00 H new ATOM 0 HA ALA A 35 8.859 10.485 15.876 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.525 10.115 16.513 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.943 9.213 15.036 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.817 8.361 16.594 1.00 0.00 H new ATOM 481 N SER A 36 9.102 8.580 18.521 1.00 0.00 N ATOM 482 CA SER A 36 9.403 8.583 19.942 1.00 0.00 C ATOM 483 C SER A 36 10.675 9.392 20.206 1.00 0.00 C ATOM 484 O SER A 36 10.774 10.089 21.215 1.00 0.00 O ATOM 485 CB SER A 36 9.562 7.158 20.475 1.00 0.00 C ATOM 486 OG SER A 36 8.553 6.829 21.426 1.00 0.00 O ATOM 0 H SER A 36 9.056 7.654 18.097 1.00 0.00 H new ATOM 0 HA SER A 36 8.568 9.048 20.467 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.521 6.453 19.644 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.544 7.051 20.936 1.00 0.00 H new ATOM 0 HG SER A 36 8.688 5.911 21.741 1.00 0.00 H new ATOM 491 N GLY A 37 11.617 9.273 19.282 1.00 0.00 N ATOM 492 CA GLY A 37 12.878 9.985 19.401 1.00 0.00 C ATOM 493 C GLY A 37 12.697 11.474 19.105 1.00 0.00 C ATOM 494 O GLY A 37 13.134 12.322 19.882 1.00 0.00 O ATOM 0 H GLY A 37 11.532 8.694 18.447 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.279 9.857 20.407 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.606 9.559 18.711 1.00 0.00 H new ATOM 498 N LEU A 38 12.051 11.749 17.982 1.00 0.00 N ATOM 499 CA LEU A 38 11.806 13.122 17.575 1.00 0.00 C ATOM 500 C LEU A 38 11.077 13.860 18.699 1.00 0.00 C ATOM 501 O LEU A 38 11.492 14.944 19.105 1.00 0.00 O ATOM 502 CB LEU A 38 11.070 13.161 16.234 1.00 0.00 C ATOM 503 CG LEU A 38 11.705 12.357 15.097 1.00 0.00 C ATOM 504 CD1 LEU A 38 10.635 11.794 14.159 1.00 0.00 C ATOM 505 CD2 LEU A 38 12.742 13.196 14.346 1.00 0.00 C ATOM 0 H LEU A 38 11.689 11.043 17.340 1.00 0.00 H new ATOM 0 HA LEU A 38 12.748 13.644 17.409 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.055 12.795 16.388 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.989 14.201 15.916 1.00 0.00 H new ATOM 0 HG LEU A 38 12.231 11.507 15.532 1.00 0.00 H new ATOM 0 HD11 LEU A 38 11.113 11.227 13.360 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.968 11.139 14.720 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.061 12.614 13.728 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.178 12.602 13.543 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.260 14.078 13.924 1.00 0.00 H new ATOM 0 HD23 LEU A 38 13.527 13.507 15.035 1.00 0.00 H new ATOM 516 N ALA A 39 10.002 13.244 19.168 1.00 0.00 N ATOM 517 CA ALA A 39 9.211 13.828 20.237 1.00 0.00 C ATOM 518 C ALA A 39 10.054 13.898 21.511 1.00 0.00 C ATOM 519 O ALA A 39 9.806 14.732 22.380 1.00 0.00 O ATOM 520 CB ALA A 39 7.930 13.014 20.429 1.00 0.00 C ATOM 0 H ALA A 39 9.660 12.346 18.827 1.00 0.00 H new ATOM 0 HA ALA A 39 8.915 14.846 19.982 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.337 13.453 21.231 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.352 13.022 19.505 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.187 11.987 20.688 1.00 0.00 H new ATOM 526 N GLY A 40 11.035 13.010 21.582 1.00 0.00 N ATOM 527 CA GLY A 40 11.917 12.960 22.736 1.00 0.00 C ATOM 528 C GLY A 40 12.916 14.118 22.712 1.00 0.00 C ATOM 529 O GLY A 40 14.122 13.900 22.600 1.00 0.00 O ATOM 0 H GLY A 40 11.238 12.320 20.859 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.327 13.003 23.651 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.454 12.012 22.747 1.00 0.00 H new ATOM 533 N MET A 41 12.380 15.324 22.819 1.00 0.00 N ATOM 534 CA MET A 41 13.209 16.517 22.812 1.00 0.00 C ATOM 535 C MET A 41 14.039 16.599 21.530 1.00 0.00 C ATOM 536 O MET A 41 14.774 17.563 21.322 1.00 0.00 O ATOM 537 CB MET A 41 14.143 16.496 24.023 1.00 0.00 C ATOM 538 CG MET A 41 13.606 17.389 25.145 1.00 0.00 C ATOM 539 SD MET A 41 14.960 18.048 26.103 1.00 0.00 S ATOM 540 CE MET A 41 14.052 19.001 27.309 1.00 0.00 C ATOM 0 H MET A 41 11.380 15.501 22.911 1.00 0.00 H new ATOM 0 HA MET A 41 12.558 17.390 22.859 1.00 0.00 H new ATOM 0 HB2 MET A 41 14.250 15.474 24.386 1.00 0.00 H new ATOM 0 HB3 MET A 41 15.136 16.835 23.727 1.00 0.00 H new ATOM 0 HG2 MET A 41 13.018 18.204 24.722 1.00 0.00 H new ATOM 0 HG3 MET A 41 12.939 16.816 25.789 1.00 0.00 H new ATOM 0 HE1 MET A 41 14.751 19.484 27.992 1.00 0.00 H new ATOM 0 HE2 MET A 41 13.459 19.761 26.800 1.00 0.00 H new ATOM 0 HE3 MET A 41 13.392 18.341 27.872 1.00 0.00 H new