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 93:sc= 0.112 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 4.267 0.343 10.458 1.00 0.00 N ATOM 392 CA GLY A 29 3.721 1.571 9.904 1.00 0.00 C ATOM 393 C GLY A 29 3.261 2.517 11.016 1.00 0.00 C ATOM 394 O GLY A 29 3.710 3.659 11.088 1.00 0.00 O ATOM 0 HA2 GLY A 29 4.475 2.064 9.291 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.881 1.337 9.250 1.00 0.00 H new ATOM 398 N MET A 30 2.372 2.006 11.855 1.00 0.00 N ATOM 399 CA MET A 30 1.847 2.790 12.959 1.00 0.00 C ATOM 400 C MET A 30 2.978 3.305 13.852 1.00 0.00 C ATOM 401 O MET A 30 3.052 4.499 14.138 1.00 0.00 O ATOM 402 CB MET A 30 0.893 1.929 13.790 1.00 0.00 C ATOM 403 CG MET A 30 -0.534 2.007 13.241 1.00 0.00 C ATOM 404 SD MET A 30 -1.239 3.607 13.600 1.00 0.00 S ATOM 405 CE MET A 30 -2.177 3.875 12.105 1.00 0.00 C ATOM 0 H MET A 30 2.002 1.058 11.792 1.00 0.00 H new ATOM 0 HA MET A 30 1.313 3.647 12.549 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.233 0.893 13.784 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.906 2.263 14.828 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.528 1.836 12.164 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.147 1.222 13.685 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.685 4.838 12.162 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.504 3.870 11.247 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.915 3.081 11.992 1.00 0.00 H new ATOM 413 N ILE A 31 3.830 2.380 14.267 1.00 0.00 N ATOM 414 CA ILE A 31 4.953 2.725 15.120 1.00 0.00 C ATOM 415 C ILE A 31 5.772 3.834 14.455 1.00 0.00 C ATOM 416 O ILE A 31 6.012 4.880 15.056 1.00 0.00 O ATOM 417 CB ILE A 31 5.771 1.478 15.462 1.00 0.00 C ATOM 418 CG1 ILE A 31 6.942 1.825 16.383 1.00 0.00 C ATOM 419 CG2 ILE A 31 6.233 0.761 14.192 1.00 0.00 C ATOM 420 CD1 ILE A 31 7.789 0.587 16.683 1.00 0.00 C ATOM 0 H ILE A 31 3.765 1.391 14.028 1.00 0.00 H new ATOM 0 HA ILE A 31 4.599 3.117 16.074 1.00 0.00 H new ATOM 0 HB ILE A 31 5.128 0.787 16.007 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.562 2.590 15.916 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.564 2.246 17.315 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.812 -0.122 14.463 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.364 0.459 13.608 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.853 1.434 13.599 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.615 0.861 17.340 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.172 -0.167 17.172 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.185 0.183 15.751 1.00 0.00 H new ATOM 431 N SER A 32 6.179 3.567 13.223 1.00 0.00 N ATOM 432 CA SER A 32 6.965 4.529 12.470 1.00 0.00 C ATOM 433 C SER A 32 6.367 5.928 12.622 1.00 0.00 C ATOM 434 O SER A 32 7.097 6.916 12.681 1.00 0.00 O ATOM 435 CB SER A 32 7.041 4.141 10.991 1.00 0.00 C ATOM 436 OG SER A 32 8.266 3.487 10.672 1.00 0.00 O ATOM 0 H SER A 32 5.979 2.698 12.727 1.00 0.00 H new ATOM 0 HA SER A 32 7.979 4.530 12.870 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.206 3.486 10.745 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.937 5.035 10.376 1.00 0.00 H new ATOM 0 HG SER A 32 8.274 3.254 9.720 1.00 0.00 H new ATOM 441 N GLY A 33 5.044 5.968 12.682 1.00 0.00 N ATOM 442 CA GLY A 33 4.339 7.230 12.827 1.00 0.00 C ATOM 443 C GLY A 33 4.472 7.772 14.251 1.00 0.00 C ATOM 444 O GLY A 33 4.565 8.982 14.453 1.00 0.00 O ATOM 0 H GLY A 33 4.442 5.146 12.633 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.737 7.957 12.119 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.286 7.092 12.583 1.00 0.00 H new ATOM 448 N TRP A 34 4.477 6.851 15.203 1.00 0.00 N ATOM 449 CA TRP A 34 4.597 7.221 16.603 1.00 0.00 C ATOM 450 C TRP A 34 5.932 7.944 16.788 1.00 0.00 C ATOM 451 O TRP A 34 5.966 9.089 17.235 1.00 0.00 O ATOM 452 CB TRP A 34 4.447 5.997 17.509 1.00 0.00 C ATOM 453 CG TRP A 34 4.207 6.337 18.981 1.00 0.00 C ATOM 454 CD1 TRP A 34 3.338 7.219 19.492 1.00 0.00 C ATOM 455 CD2 TRP A 34 4.885 5.762 20.118 1.00 0.00 C ATOM 456 NE1 TRP A 34 3.405 7.255 20.870 1.00 0.00 N ATOM 457 CE2 TRP A 34 4.376 6.340 21.263 1.00 0.00 C ATOM 458 CE3 TRP A 34 5.896 4.786 20.177 1.00 0.00 C ATOM 459 CZ2 TRP A 34 4.815 6.008 22.549 1.00 0.00 C ATOM 460 CZ3 TRP A 34 6.323 4.465 21.471 1.00 0.00 C ATOM 461 CH2 TRP A 34 5.821 5.038 22.633 1.00 0.00 C ATOM 0 H TRP A 34 4.400 5.848 15.032 1.00 0.00 H new ATOM 0 HA TRP A 34 3.793 7.897 16.894 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.617 5.390 17.147 1.00 0.00 H new ATOM 0 HB3 TRP A 34 5.347 5.387 17.430 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.669 7.826 18.900 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.845 7.844 21.487 1.00 0.00 H new ATOM 0 HE3 TRP A 34 6.310 4.321 19.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 4.400 6.475 23.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 7.097 3.719 21.573 1.00 0.00 H new ATOM 0 HH2 TRP A 34 6.205 4.737 23.596 1.00 0.00 H new ATOM 471 N ALA A 35 7.001 7.244 16.435 1.00 0.00 N ATOM 472 CA ALA A 35 8.336 7.804 16.557 1.00 0.00 C ATOM 473 C ALA A 35 8.432 9.073 15.707 1.00 0.00 C ATOM 474 O ALA A 35 9.036 10.060 16.124 1.00 0.00 O ATOM 475 CB ALA A 35 9.370 6.752 16.152 1.00 0.00 C ATOM 0 H ALA A 35 6.969 6.294 16.065 1.00 0.00 H new ATOM 0 HA ALA A 35 8.542 8.083 17.590 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.372 7.172 16.244 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.280 5.883 16.804 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.196 6.450 15.119 1.00 0.00 H new ATOM 481 N SER A 36 7.826 9.004 14.530 1.00 0.00 N ATOM 482 CA SER A 36 7.836 10.135 13.617 1.00 0.00 C ATOM 483 C SER A 36 7.129 11.331 14.258 1.00 0.00 C ATOM 484 O SER A 36 7.515 12.477 14.035 1.00 0.00 O ATOM 485 CB SER A 36 7.170 9.776 12.288 1.00 0.00 C ATOM 486 OG SER A 36 8.115 9.317 11.324 1.00 0.00 O ATOM 0 H SER A 36 7.326 8.184 14.188 1.00 0.00 H new ATOM 0 HA SER A 36 8.873 10.400 13.413 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.419 9.004 12.456 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.648 10.649 11.897 1.00 0.00 H new ATOM 0 HG SER A 36 8.178 8.340 11.367 1.00 0.00 H new ATOM 491 N GLY A 37 6.107 11.022 15.043 1.00 0.00 N ATOM 492 CA GLY A 37 5.342 12.058 15.717 1.00 0.00 C ATOM 493 C GLY A 37 6.181 12.742 16.798 1.00 0.00 C ATOM 494 O GLY A 37 6.329 13.964 16.793 1.00 0.00 O ATOM 0 H GLY A 37 5.791 10.070 15.227 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.005 12.798 14.990 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.449 11.622 16.166 1.00 0.00 H new ATOM 498 N LEU A 38 6.709 11.926 17.698 1.00 0.00 N ATOM 499 CA LEU A 38 7.530 12.438 18.782 1.00 0.00 C ATOM 500 C LEU A 38 8.794 13.076 18.202 1.00 0.00 C ATOM 501 O LEU A 38 9.150 14.197 18.563 1.00 0.00 O ATOM 502 CB LEU A 38 7.812 11.337 19.807 1.00 0.00 C ATOM 503 CG LEU A 38 8.506 10.083 19.272 1.00 0.00 C ATOM 504 CD1 LEU A 38 10.026 10.250 19.284 1.00 0.00 C ATOM 505 CD2 LEU A 38 8.059 8.839 20.040 1.00 0.00 C ATOM 0 H LEU A 38 6.584 10.914 17.699 1.00 0.00 H new ATOM 0 HA LEU A 38 6.999 13.219 19.325 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.428 11.758 20.602 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.866 11.039 20.260 1.00 0.00 H new ATOM 0 HG LEU A 38 8.206 9.944 18.233 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.495 9.344 18.899 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.304 11.097 18.657 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.364 10.428 20.305 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.567 7.962 19.639 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.309 8.953 21.095 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.981 8.714 19.934 1.00 0.00 H new ATOM 516 N ALA A 39 9.438 12.335 17.313 1.00 0.00 N ATOM 517 CA ALA A 39 10.654 12.813 16.679 1.00 0.00 C ATOM 518 C ALA A 39 10.322 14.008 15.783 1.00 0.00 C ATOM 519 O ALA A 39 11.150 14.899 15.597 1.00 0.00 O ATOM 520 CB ALA A 39 11.312 11.669 15.905 1.00 0.00 C ATOM 0 H ALA A 39 9.140 11.406 17.016 1.00 0.00 H new ATOM 0 HA ALA A 39 11.369 13.152 17.429 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.224 12.029 15.430 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.556 10.858 16.591 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.625 11.304 15.142 1.00 0.00 H new ATOM 526 N GLY A 40 9.109 13.988 15.251 1.00 0.00 N ATOM 527 CA GLY A 40 8.655 15.058 14.379 1.00 0.00 C ATOM 528 C GLY A 40 8.439 16.353 15.166 1.00 0.00 C ATOM 529 O GLY A 40 7.303 16.757 15.403 1.00 0.00 O ATOM 0 H GLY A 40 8.426 13.247 15.407 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.389 15.226 13.591 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.725 14.765 13.892 1.00 0.00 H new ATOM 533 N MET A 41 9.549 16.966 15.551 1.00 0.00 N ATOM 534 CA MET A 41 9.496 18.206 16.305 1.00 0.00 C ATOM 535 C MET A 41 9.246 19.400 15.383 1.00 0.00 C ATOM 536 O MET A 41 9.390 20.549 15.796 1.00 0.00 O ATOM 537 CB MET A 41 10.816 18.406 17.053 1.00 0.00 C ATOM 538 CG MET A 41 10.568 18.878 18.487 1.00 0.00 C ATOM 539 SD MET A 41 11.852 20.012 18.987 1.00 0.00 S ATOM 540 CE MET A 41 10.926 21.538 19.009 1.00 0.00 C ATOM 0 H MET A 41 10.491 16.626 15.354 1.00 0.00 H new ATOM 0 HA MET A 41 8.671 18.141 17.015 1.00 0.00 H new ATOM 0 HB2 MET A 41 11.376 17.471 17.066 1.00 0.00 H new ATOM 0 HB3 MET A 41 11.429 19.137 16.527 1.00 0.00 H new ATOM 0 HG2 MET A 41 9.595 19.364 18.555 1.00 0.00 H new ATOM 0 HG3 MET A 41 10.545 18.022 19.161 1.00 0.00 H new ATOM 0 HE1 MET A 41 11.582 22.357 19.304 1.00 0.00 H new ATOM 0 HE2 MET A 41 10.524 21.734 18.015 1.00 0.00 H new ATOM 0 HE3 MET A 41 10.106 21.456 19.722 1.00 0.00 H new