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 90:sc= 0.268 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 5.451 6.812 12.503 1.00 0.00 N ATOM 392 CA GLY A 29 5.357 8.006 13.325 1.00 0.00 C ATOM 393 C GLY A 29 5.670 7.689 14.788 1.00 0.00 C ATOM 394 O GLY A 29 6.502 8.351 15.406 1.00 0.00 O ATOM 0 HA2 GLY A 29 6.051 8.761 12.956 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.355 8.428 13.247 1.00 0.00 H new ATOM 398 N MET A 30 4.988 6.677 15.302 1.00 0.00 N ATOM 399 CA MET A 30 5.182 6.265 16.681 1.00 0.00 C ATOM 400 C MET A 30 6.652 5.933 16.951 1.00 0.00 C ATOM 401 O MET A 30 7.244 6.447 17.899 1.00 0.00 O ATOM 402 CB MET A 30 4.320 5.035 16.974 1.00 0.00 C ATOM 403 CG MET A 30 2.921 5.446 17.440 1.00 0.00 C ATOM 404 SD MET A 30 2.791 5.266 19.212 1.00 0.00 S ATOM 405 CE MET A 30 1.125 5.857 19.462 1.00 0.00 C ATOM 0 H MET A 30 4.299 6.129 14.787 1.00 0.00 H new ATOM 0 HA MET A 30 4.888 7.089 17.331 1.00 0.00 H new ATOM 0 HB2 MET A 30 4.243 4.419 16.078 1.00 0.00 H new ATOM 0 HB3 MET A 30 4.798 4.425 17.740 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.723 6.479 17.156 1.00 0.00 H new ATOM 0 HG3 MET A 30 2.169 4.830 16.947 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.878 5.812 20.523 1.00 0.00 H new ATOM 0 HE2 MET A 30 1.048 6.887 19.115 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.429 5.233 18.901 1.00 0.00 H new ATOM 413 N ILE A 31 7.197 5.075 16.102 1.00 0.00 N ATOM 414 CA ILE A 31 8.586 4.669 16.237 1.00 0.00 C ATOM 415 C ILE A 31 9.476 5.913 16.265 1.00 0.00 C ATOM 416 O ILE A 31 10.264 6.096 17.191 1.00 0.00 O ATOM 417 CB ILE A 31 8.961 3.669 15.141 1.00 0.00 C ATOM 418 CG1 ILE A 31 10.414 3.213 15.289 1.00 0.00 C ATOM 419 CG2 ILE A 31 8.679 4.246 13.752 1.00 0.00 C ATOM 420 CD1 ILE A 31 10.804 2.253 14.164 1.00 0.00 C ATOM 0 H ILE A 31 6.702 4.650 15.318 1.00 0.00 H new ATOM 0 HA ILE A 31 8.740 4.145 17.180 1.00 0.00 H new ATOM 0 HB ILE A 31 8.333 2.785 15.255 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.074 4.080 15.277 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.549 2.723 16.253 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.954 3.515 12.992 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.618 4.479 13.664 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.264 5.155 13.610 1.00 0.00 H new ATOM 0 HD11 ILE A 31 11.841 1.944 14.293 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.158 1.376 14.194 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.691 2.754 13.203 1.00 0.00 H new ATOM 431 N SER A 32 9.322 6.735 15.238 1.00 0.00 N ATOM 432 CA SER A 32 10.102 7.957 15.133 1.00 0.00 C ATOM 433 C SER A 32 10.196 8.636 16.501 1.00 0.00 C ATOM 434 O SER A 32 11.221 9.231 16.833 1.00 0.00 O ATOM 435 CB SER A 32 9.491 8.914 14.108 1.00 0.00 C ATOM 436 OG SER A 32 10.463 9.803 13.563 1.00 0.00 O ATOM 0 H SER A 32 8.668 6.579 14.471 1.00 0.00 H new ATOM 0 HA SER A 32 11.104 7.695 14.794 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.033 8.339 13.303 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.696 9.491 14.580 1.00 0.00 H new ATOM 0 HG SER A 32 10.035 10.397 12.912 1.00 0.00 H new ATOM 441 N GLY A 33 9.116 8.524 17.259 1.00 0.00 N ATOM 442 CA GLY A 33 9.065 9.119 18.583 1.00 0.00 C ATOM 443 C GLY A 33 9.918 8.326 19.574 1.00 0.00 C ATOM 444 O GLY A 33 10.635 8.909 20.386 1.00 0.00 O ATOM 0 H GLY A 33 8.268 8.029 16.981 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.419 10.149 18.536 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.033 9.152 18.931 1.00 0.00 H new ATOM 448 N TRP A 34 9.813 7.009 19.476 1.00 0.00 N ATOM 449 CA TRP A 34 10.566 6.130 20.353 1.00 0.00 C ATOM 450 C TRP A 34 12.054 6.430 20.160 1.00 0.00 C ATOM 451 O TRP A 34 12.761 6.731 21.120 1.00 0.00 O ATOM 452 CB TRP A 34 10.213 4.664 20.095 1.00 0.00 C ATOM 453 CG TRP A 34 10.700 3.706 21.185 1.00 0.00 C ATOM 454 CD1 TRP A 34 10.544 3.816 22.511 1.00 0.00 C ATOM 455 CD2 TRP A 34 11.433 2.479 20.986 1.00 0.00 C ATOM 456 NE1 TRP A 34 11.121 2.755 23.178 1.00 0.00 N ATOM 457 CE2 TRP A 34 11.678 1.915 22.221 1.00 0.00 C ATOM 458 CE3 TRP A 34 11.874 1.864 19.800 1.00 0.00 C ATOM 459 CZ2 TRP A 34 12.372 0.712 22.391 1.00 0.00 C ATOM 460 CZ3 TRP A 34 12.566 0.662 19.987 1.00 0.00 C ATOM 461 CH2 TRP A 34 12.821 0.082 21.224 1.00 0.00 C ATOM 0 H TRP A 34 9.217 6.529 18.802 1.00 0.00 H new ATOM 0 HA TRP A 34 10.307 6.312 21.396 1.00 0.00 H new ATOM 0 HB2 TRP A 34 9.131 4.572 20.002 1.00 0.00 H new ATOM 0 HB3 TRP A 34 10.642 4.360 19.140 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.031 4.633 22.997 1.00 0.00 H new ATOM 0 HE1 TRP A 34 11.136 2.613 24.188 1.00 0.00 H new ATOM 0 HE3 TRP A 34 11.693 2.286 18.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 12.552 0.292 23.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 12.927 0.149 19.108 1.00 0.00 H new ATOM 0 HH2 TRP A 34 13.363 -0.850 21.285 1.00 0.00 H new ATOM 471 N ALA A 35 12.485 6.338 18.910 1.00 0.00 N ATOM 472 CA ALA A 35 13.876 6.595 18.577 1.00 0.00 C ATOM 473 C ALA A 35 14.231 8.032 18.965 1.00 0.00 C ATOM 474 O ALA A 35 15.337 8.297 19.432 1.00 0.00 O ATOM 475 CB ALA A 35 14.105 6.318 17.090 1.00 0.00 C ATOM 0 H ALA A 35 11.895 6.089 18.116 1.00 0.00 H new ATOM 0 HA ALA A 35 14.534 5.930 19.137 1.00 0.00 H new ATOM 0 HB1 ALA A 35 15.148 6.511 16.840 1.00 0.00 H new ATOM 0 HB2 ALA A 35 13.866 5.277 16.873 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.464 6.969 16.496 1.00 0.00 H new ATOM 481 N SER A 36 13.272 8.921 18.757 1.00 0.00 N ATOM 482 CA SER A 36 13.469 10.324 19.078 1.00 0.00 C ATOM 483 C SER A 36 13.676 10.492 20.584 1.00 0.00 C ATOM 484 O SER A 36 14.431 11.362 21.018 1.00 0.00 O ATOM 485 CB SER A 36 12.283 11.169 18.609 1.00 0.00 C ATOM 486 OG SER A 36 12.505 11.731 17.318 1.00 0.00 O ATOM 0 H SER A 36 12.355 8.697 18.370 1.00 0.00 H new ATOM 0 HA SER A 36 14.359 10.672 18.553 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.385 10.552 18.586 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.102 11.969 19.327 1.00 0.00 H new ATOM 0 HG SER A 36 12.180 11.112 16.631 1.00 0.00 H new ATOM 491 N GLY A 37 12.994 9.645 21.342 1.00 0.00 N ATOM 492 CA GLY A 37 13.094 9.689 22.790 1.00 0.00 C ATOM 493 C GLY A 37 14.468 9.205 23.259 1.00 0.00 C ATOM 494 O GLY A 37 15.173 9.921 23.970 1.00 0.00 O ATOM 0 H GLY A 37 12.370 8.924 20.979 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.924 10.708 23.139 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.315 9.067 23.231 1.00 0.00 H new ATOM 498 N LEU A 38 14.807 7.993 22.844 1.00 0.00 N ATOM 499 CA LEU A 38 16.083 7.406 23.212 1.00 0.00 C ATOM 500 C LEU A 38 17.215 8.214 22.574 1.00 0.00 C ATOM 501 O LEU A 38 18.160 8.609 23.255 1.00 0.00 O ATOM 502 CB LEU A 38 16.113 5.919 22.854 1.00 0.00 C ATOM 503 CG LEU A 38 15.932 5.582 21.373 1.00 0.00 C ATOM 504 CD1 LEU A 38 17.279 5.553 20.648 1.00 0.00 C ATOM 505 CD2 LEU A 38 15.158 4.273 21.198 1.00 0.00 C ATOM 0 H LEU A 38 14.219 7.402 22.256 1.00 0.00 H new ATOM 0 HA LEU A 38 16.226 7.453 24.292 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.065 5.505 23.187 1.00 0.00 H new ATOM 0 HB3 LEU A 38 15.330 5.414 23.420 1.00 0.00 H new ATOM 0 HG LEU A 38 15.337 6.371 20.914 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.121 5.311 19.597 1.00 0.00 H new ATOM 0 HD12 LEU A 38 17.756 6.530 20.728 1.00 0.00 H new ATOM 0 HD13 LEU A 38 17.920 4.798 21.102 1.00 0.00 H new ATOM 0 HD21 LEU A 38 15.044 4.057 20.136 1.00 0.00 H new ATOM 0 HD22 LEU A 38 15.705 3.460 21.677 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.174 4.368 21.657 1.00 0.00 H new ATOM 516 N ALA A 39 17.082 8.435 21.275 1.00 0.00 N ATOM 517 CA ALA A 39 18.081 9.189 20.538 1.00 0.00 C ATOM 518 C ALA A 39 18.081 10.640 21.024 1.00 0.00 C ATOM 519 O ALA A 39 19.107 11.317 20.970 1.00 0.00 O ATOM 520 CB ALA A 39 17.803 9.076 19.037 1.00 0.00 C ATOM 0 H ALA A 39 16.297 8.105 20.714 1.00 0.00 H new ATOM 0 HA ALA A 39 19.076 8.782 20.716 1.00 0.00 H new ATOM 0 HB1 ALA A 39 18.553 9.642 18.484 1.00 0.00 H new ATOM 0 HB2 ALA A 39 17.845 8.029 18.737 1.00 0.00 H new ATOM 0 HB3 ALA A 39 16.813 9.477 18.819 1.00 0.00 H new ATOM 526 N GLY A 40 16.918 11.075 21.485 1.00 0.00 N ATOM 527 CA GLY A 40 16.770 12.433 21.981 1.00 0.00 C ATOM 528 C GLY A 40 17.978 12.843 22.824 1.00 0.00 C ATOM 529 O GLY A 40 18.424 13.988 22.762 1.00 0.00 O ATOM 0 H GLY A 40 16.069 10.511 21.526 1.00 0.00 H new ATOM 0 HA2 GLY A 40 16.657 13.120 21.142 1.00 0.00 H new ATOM 0 HA3 GLY A 40 15.862 12.509 22.579 1.00 0.00 H new ATOM 533 N MET A 41 18.472 11.887 23.596 1.00 0.00 N ATOM 534 CA MET A 41 19.620 12.135 24.453 1.00 0.00 C ATOM 535 C MET A 41 20.014 10.871 25.221 1.00 0.00 C ATOM 536 O MET A 41 21.077 10.821 25.837 1.00 0.00 O ATOM 537 CB MET A 41 19.286 13.251 25.444 1.00 0.00 C ATOM 538 CG MET A 41 18.172 12.820 26.401 1.00 0.00 C ATOM 539 SD MET A 41 18.869 12.339 27.972 1.00 0.00 S ATOM 540 CE MET A 41 17.420 12.465 29.006 1.00 0.00 C ATOM 0 H MET A 41 18.099 10.939 23.647 1.00 0.00 H new ATOM 0 HA MET A 41 20.460 12.434 23.826 1.00 0.00 H new ATOM 0 HB2 MET A 41 20.177 13.515 26.013 1.00 0.00 H new ATOM 0 HB3 MET A 41 18.978 14.144 24.901 1.00 0.00 H new ATOM 0 HG2 MET A 41 17.466 13.638 26.542 1.00 0.00 H new ATOM 0 HG3 MET A 41 17.614 11.988 25.971 1.00 0.00 H new ATOM 0 HE1 MET A 41 17.679 12.197 30.030 1.00 0.00 H new ATOM 0 HE2 MET A 41 17.044 13.488 28.983 1.00 0.00 H new ATOM 0 HE3 MET A 41 16.650 11.787 28.637 1.00 0.00 H new