USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 31 SER OG : rot -46:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 410 N ALA A 26 41.084 -0.132 0.878 1.00 0.00 N ATOM 411 CA ALA A 26 42.103 -1.175 0.813 1.00 0.00 C ATOM 412 C ALA A 26 41.773 -2.170 -0.295 1.00 0.00 C ATOM 413 O ALA A 26 42.654 -2.593 -1.049 1.00 0.00 O ATOM 414 CB ALA A 26 42.188 -1.908 2.153 1.00 0.00 C ATOM 0 HA ALA A 26 43.064 -0.709 0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.951 -2.684 2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.450 -1.200 2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 26 41.224 -2.363 2.381 1.00 0.00 H new ATOM 420 N ILE A 27 40.491 -2.520 -0.419 1.00 0.00 N ATOM 421 CA ILE A 27 40.076 -3.403 -1.508 1.00 0.00 C ATOM 422 C ILE A 27 40.402 -2.778 -2.867 1.00 0.00 C ATOM 423 O ILE A 27 40.738 -3.490 -3.815 1.00 0.00 O ATOM 424 CB ILE A 27 38.574 -3.710 -1.405 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.281 -4.342 -0.039 1.00 0.00 C ATOM 426 CG2 ILE A 27 38.167 -4.697 -2.505 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.771 -4.522 0.179 1.00 0.00 C ATOM 0 H ILE A 27 39.742 -2.215 0.202 1.00 0.00 H new ATOM 0 HA ILE A 27 40.629 -4.338 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 27 38.011 -2.784 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.779 -5.309 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.693 -3.714 0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 27 37.101 -4.910 -2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 27 38.379 -4.261 -3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.732 -5.622 -2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.596 -4.972 1.156 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.278 -3.551 0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.366 -5.171 -0.598 1.00 0.00 H new ATOM 439 N LEU A 28 40.329 -1.446 -2.961 1.00 0.00 N ATOM 440 CA LEU A 28 40.747 -0.771 -4.191 1.00 0.00 C ATOM 441 C LEU A 28 42.217 -1.063 -4.497 1.00 0.00 C ATOM 442 O LEU A 28 42.608 -1.186 -5.659 1.00 0.00 O ATOM 443 CB LEU A 28 40.535 0.740 -4.081 1.00 0.00 C ATOM 444 CG LEU A 28 40.708 1.379 -5.461 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.493 1.052 -6.330 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.830 2.896 -5.306 1.00 0.00 C ATOM 0 H LEU A 28 39.994 -0.829 -2.221 1.00 0.00 H new ATOM 0 HA LEU A 28 40.133 -1.155 -5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.539 0.951 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.249 1.168 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 28 41.609 0.987 -5.934 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.616 1.507 -7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.404 -0.029 -6.439 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.592 1.445 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.953 3.353 -6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.929 3.287 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.695 3.130 -4.686 1.00 0.00 H new ATOM 458 N ALA A 29 43.029 -1.218 -3.451 1.00 0.00 N ATOM 459 CA ALA A 29 44.409 -1.656 -3.642 1.00 0.00 C ATOM 460 C ALA A 29 44.447 -3.034 -4.304 1.00 0.00 C ATOM 461 O ALA A 29 45.290 -3.303 -5.162 1.00 0.00 O ATOM 462 CB ALA A 29 45.130 -1.715 -2.295 1.00 0.00 C ATOM 0 H ALA A 29 42.761 -1.050 -2.481 1.00 0.00 H new ATOM 0 HA ALA A 29 44.912 -0.939 -4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.158 -2.043 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.128 -0.726 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.618 -2.419 -1.639 1.00 0.00 H new ATOM 468 N ALA A 30 43.500 -3.895 -3.930 1.00 0.00 N ATOM 469 CA ALA A 30 43.406 -5.210 -4.552 1.00 0.00 C ATOM 470 C ALA A 30 43.157 -5.086 -6.053 1.00 0.00 C ATOM 471 O ALA A 30 43.714 -5.847 -6.848 1.00 0.00 O ATOM 472 CB ALA A 30 42.271 -6.010 -3.911 1.00 0.00 C ATOM 0 H ALA A 30 42.800 -3.708 -3.212 1.00 0.00 H new ATOM 0 HA ALA A 30 44.352 -5.728 -4.397 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.207 -6.991 -4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.467 -6.130 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.329 -5.479 -4.049 1.00 0.00 H new ATOM 478 N SER A 31 42.340 -4.107 -6.444 1.00 0.00 N ATOM 479 CA SER A 31 42.111 -3.866 -7.868 1.00 0.00 C ATOM 480 C SER A 31 43.418 -3.512 -8.580 1.00 0.00 C ATOM 481 O SER A 31 43.630 -3.895 -9.733 1.00 0.00 O ATOM 482 CB SER A 31 41.079 -2.751 -8.070 1.00 0.00 C ATOM 483 OG SER A 31 41.705 -1.480 -7.964 1.00 0.00 O ATOM 0 H SER A 31 41.838 -3.483 -5.813 1.00 0.00 H new ATOM 0 HA SER A 31 41.720 -4.785 -8.304 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.609 -2.853 -9.048 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.288 -2.838 -7.326 1.00 0.00 H new ATOM 0 HG SER A 31 42.284 -1.466 -7.174 1.00 0.00 H new ATOM 489 N ALA A 32 44.313 -2.806 -7.887 1.00 0.00 N ATOM 490 CA ALA A 32 45.627 -2.530 -8.454 1.00 0.00 C ATOM 491 C ALA A 32 46.370 -3.833 -8.736 1.00 0.00 C ATOM 492 O ALA A 32 47.045 -3.968 -9.761 1.00 0.00 O ATOM 493 CB ALA A 32 46.445 -1.674 -7.484 1.00 0.00 C ATOM 0 H ALA A 32 44.155 -2.424 -6.954 1.00 0.00 H new ATOM 0 HA ALA A 32 45.493 -1.989 -9.391 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.426 -1.472 -7.915 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.927 -0.732 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.566 -2.207 -6.541 1.00 0.00 H new ATOM 499 N LEU A 33 46.232 -4.804 -7.831 1.00 0.00 N ATOM 500 CA LEU A 33 46.873 -6.098 -8.041 1.00 0.00 C ATOM 501 C LEU A 33 46.373 -6.754 -9.325 1.00 0.00 C ATOM 502 O LEU A 33 47.146 -7.388 -10.048 1.00 0.00 O ATOM 503 CB LEU A 33 46.589 -7.019 -6.853 1.00 0.00 C ATOM 504 CG LEU A 33 47.397 -8.311 -6.995 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.877 -8.017 -6.742 1.00 0.00 C ATOM 506 CD2 LEU A 33 46.902 -9.334 -5.972 1.00 0.00 C ATOM 0 H LEU A 33 45.696 -4.721 -6.967 1.00 0.00 H new ATOM 0 HA LEU A 33 47.947 -5.934 -8.130 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.849 -6.517 -5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.524 -7.248 -6.805 1.00 0.00 H new ATOM 0 HG LEU A 33 47.271 -8.710 -8.002 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.453 -8.937 -6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.232 -7.285 -7.468 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.002 -7.619 -5.735 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.476 -10.255 -6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.029 -8.934 -4.966 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.847 -9.543 -6.148 1.00 0.00 H new ATOM 518 N TRP A 34 45.085 -6.579 -9.630 1.00 0.00 N ATOM 519 CA TRP A 34 44.565 -7.049 -10.916 1.00 0.00 C ATOM 520 C TRP A 34 45.279 -6.374 -12.088 1.00 0.00 C ATOM 521 O TRP A 34 45.476 -6.983 -13.142 1.00 0.00 O ATOM 522 CB TRP A 34 43.055 -6.817 -11.020 1.00 0.00 C ATOM 523 CG TRP A 34 42.248 -7.826 -10.268 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.684 -7.624 -9.055 1.00 0.00 C ATOM 525 CD2 TRP A 34 41.902 -9.187 -10.659 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.014 -8.773 -8.676 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.119 -9.765 -9.631 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.188 -9.967 -11.792 1.00 0.00 C ATOM 529 CZ2 TRP A 34 40.637 -11.073 -9.727 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.706 -11.281 -11.893 1.00 0.00 C ATOM 531 CH2 TRP A 34 40.933 -11.834 -10.862 1.00 0.00 C ATOM 0 H TRP A 34 44.400 -6.128 -9.024 1.00 0.00 H new ATOM 0 HA TRP A 34 44.758 -8.121 -10.967 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.821 -5.821 -10.644 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.763 -6.838 -12.070 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.747 -6.714 -8.477 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.505 -8.875 -7.798 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.784 -9.552 -12.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.040 -11.493 -8.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.932 -11.870 -12.770 1.00 0.00 H new ATOM 0 HH2 TRP A 34 40.567 -12.847 -10.945 1.00 0.00 H new ATOM 542 N ALA A 35 45.717 -5.130 -11.887 1.00 0.00 N ATOM 543 CA ALA A 35 46.507 -4.448 -12.908 1.00 0.00 C ATOM 544 C ALA A 35 47.799 -5.212 -13.186 1.00 0.00 C ATOM 545 O ALA A 35 48.249 -5.291 -14.328 1.00 0.00 O ATOM 546 CB ALA A 35 46.843 -3.028 -12.445 1.00 0.00 C ATOM 0 H ALA A 35 45.542 -4.585 -11.043 1.00 0.00 H new ATOM 0 HA ALA A 35 45.920 -4.403 -13.825 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.433 -2.525 -13.212 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.920 -2.473 -12.275 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.416 -3.073 -11.519 1.00 0.00 H new ATOM 552 N ALA A 36 48.389 -5.773 -12.134 1.00 0.00 N ATOM 553 CA ALA A 36 49.541 -6.655 -12.303 1.00 0.00 C ATOM 554 C ALA A 36 49.180 -7.885 -13.137 1.00 0.00 C ATOM 555 O ALA A 36 49.994 -8.373 -13.921 1.00 0.00 O ATOM 556 CB ALA A 36 50.060 -7.101 -10.935 1.00 0.00 C ATOM 0 H ALA A 36 48.094 -5.636 -11.167 1.00 0.00 H new ATOM 0 HA ALA A 36 50.317 -6.098 -12.829 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.919 -7.759 -11.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.359 -6.227 -10.356 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.273 -7.636 -10.404 1.00 0.00 H new