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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 410 N ALA A 26 40.275 -0.562 0.644 1.00 0.00 N ATOM 411 CA ALA A 26 41.293 -1.604 0.582 1.00 0.00 C ATOM 412 C ALA A 26 41.005 -2.564 -0.566 1.00 0.00 C ATOM 413 O ALA A 26 41.915 -2.969 -1.294 1.00 0.00 O ATOM 414 CB ALA A 26 41.330 -2.377 1.901 1.00 0.00 C ATOM 0 HA ALA A 26 42.261 -1.132 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.093 -3.153 1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.566 -1.694 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.358 -2.836 2.081 1.00 0.00 H new ATOM 420 N ILE A 27 39.729 -2.908 -0.746 1.00 0.00 N ATOM 421 CA ILE A 27 39.354 -3.772 -1.863 1.00 0.00 C ATOM 422 C ILE A 27 39.737 -3.125 -3.196 1.00 0.00 C ATOM 423 O ILE A 27 40.145 -3.817 -4.132 1.00 0.00 O ATOM 424 CB ILE A 27 37.847 -4.059 -1.823 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.490 -4.709 -0.482 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.463 -5.017 -2.957 1.00 0.00 C ATOM 427 CD1 ILE A 27 35.971 -4.853 -0.364 1.00 0.00 C ATOM 0 H ILE A 27 38.957 -2.611 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 27 39.895 -4.714 -1.771 1.00 0.00 H new ATOM 0 HB ILE A 27 37.304 -3.121 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.964 -5.687 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 27 37.872 -4.103 0.340 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.392 -5.214 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.716 -4.565 -3.916 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.008 -5.954 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 27 35.722 -5.316 0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 27 35.507 -3.869 -0.422 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.600 -5.477 -1.177 1.00 0.00 H new ATOM 439 N LEU A 28 39.638 -1.796 -3.276 1.00 0.00 N ATOM 440 CA LEU A 28 40.117 -1.094 -4.468 1.00 0.00 C ATOM 441 C LEU A 28 41.611 -1.334 -4.684 1.00 0.00 C ATOM 442 O LEU A 28 42.078 -1.438 -5.820 1.00 0.00 O ATOM 443 CB LEU A 28 39.849 0.409 -4.353 1.00 0.00 C ATOM 444 CG LEU A 28 40.149 1.083 -5.694 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.056 0.724 -6.702 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.187 2.601 -5.503 1.00 0.00 C ATOM 0 H LEU A 28 39.242 -1.198 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 28 39.572 -1.490 -5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.811 0.584 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.471 0.841 -3.569 1.00 0.00 H new ATOM 0 HG LEU A 28 41.114 0.738 -6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.270 1.204 -7.657 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.027 -0.357 -6.838 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.091 1.069 -6.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.401 3.083 -6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.222 2.945 -5.131 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.966 2.858 -4.785 1.00 0.00 H new ATOM 458 N ALA A 29 42.358 -1.467 -3.587 1.00 0.00 N ATOM 459 CA ALA A 29 43.773 -1.811 -3.686 1.00 0.00 C ATOM 460 C ALA A 29 43.956 -3.171 -4.354 1.00 0.00 C ATOM 461 O ALA A 29 44.878 -3.366 -5.147 1.00 0.00 O ATOM 462 CB ALA A 29 44.400 -1.838 -2.291 1.00 0.00 C ATOM 0 H ALA A 29 42.012 -1.344 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 29 44.267 -1.054 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.456 -2.095 -2.372 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.300 -0.856 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.891 -2.582 -1.678 1.00 0.00 H new ATOM 468 N ALA A 30 43.053 -4.104 -4.054 1.00 0.00 N ATOM 469 CA ALA A 30 43.098 -5.412 -4.699 1.00 0.00 C ATOM 470 C ALA A 30 42.941 -5.273 -6.212 1.00 0.00 C ATOM 471 O ALA A 30 43.610 -5.966 -6.981 1.00 0.00 O ATOM 472 CB ALA A 30 41.982 -6.303 -4.149 1.00 0.00 C ATOM 0 H ALA A 30 42.296 -3.981 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 30 44.066 -5.866 -4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.022 -7.278 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.113 -6.428 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.016 -5.839 -4.346 1.00 0.00 H new ATOM 478 N SER A 31 42.081 -4.349 -6.638 1.00 0.00 N ATOM 479 CA SER A 31 41.937 -4.076 -8.065 1.00 0.00 C ATOM 480 C SER A 31 43.263 -3.617 -8.669 1.00 0.00 C ATOM 481 O SER A 31 43.614 -3.999 -9.789 1.00 0.00 O ATOM 482 CB SER A 31 40.875 -2.999 -8.286 1.00 0.00 C ATOM 483 OG SER A 31 39.668 -3.396 -7.649 1.00 0.00 O ATOM 0 H SER A 31 41.485 -3.788 -6.029 1.00 0.00 H new ATOM 0 HA SER A 31 41.630 -4.998 -8.558 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.217 -2.046 -7.882 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.706 -2.851 -9.353 1.00 0.00 H new ATOM 0 HG SER A 31 38.984 -2.708 -7.786 1.00 0.00 H new ATOM 489 N ALA A 32 44.029 -2.835 -7.908 1.00 0.00 N ATOM 490 CA ALA A 32 45.345 -2.412 -8.374 1.00 0.00 C ATOM 491 C ALA A 32 46.244 -3.621 -8.614 1.00 0.00 C ATOM 492 O ALA A 32 47.009 -3.659 -9.582 1.00 0.00 O ATOM 493 CB ALA A 32 45.994 -1.489 -7.340 1.00 0.00 C ATOM 0 H ALA A 32 43.767 -2.489 -6.985 1.00 0.00 H new ATOM 0 HA ALA A 32 45.220 -1.874 -9.314 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.976 -1.178 -7.696 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.366 -0.610 -7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.102 -2.021 -6.395 1.00 0.00 H new ATOM 499 N LEU A 33 46.142 -4.619 -7.736 1.00 0.00 N ATOM 500 CA LEU A 33 46.916 -5.842 -7.923 1.00 0.00 C ATOM 501 C LEU A 33 46.566 -6.511 -9.250 1.00 0.00 C ATOM 502 O LEU A 33 47.437 -7.071 -9.918 1.00 0.00 O ATOM 503 CB LEU A 33 46.645 -6.817 -6.773 1.00 0.00 C ATOM 504 CG LEU A 33 46.975 -6.152 -5.433 1.00 0.00 C ATOM 505 CD1 LEU A 33 46.607 -7.101 -4.290 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.473 -5.841 -5.364 1.00 0.00 C ATOM 0 H LEU A 33 45.546 -4.606 -6.908 1.00 0.00 H new ATOM 0 HA LEU A 33 47.973 -5.575 -7.934 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.600 -7.127 -6.787 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.246 -7.717 -6.899 1.00 0.00 H new ATOM 0 HG LEU A 33 46.407 -5.226 -5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 33 46.841 -6.629 -3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 33 45.541 -7.325 -4.332 1.00 0.00 H new ATOM 0 HD13 LEU A 33 47.176 -8.025 -4.387 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.703 -5.368 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 33 49.041 -6.766 -5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.742 -5.167 -6.177 1.00 0.00 H new ATOM 518 N TRP A 34 45.296 -6.425 -9.654 1.00 0.00 N ATOM 519 CA TRP A 34 44.910 -6.908 -10.981 1.00 0.00 C ATOM 520 C TRP A 34 45.672 -6.172 -12.085 1.00 0.00 C ATOM 521 O TRP A 34 46.016 -6.755 -13.116 1.00 0.00 O ATOM 522 CB TRP A 34 43.405 -6.729 -11.192 1.00 0.00 C ATOM 523 CG TRP A 34 42.881 -7.463 -12.384 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.428 -6.880 -13.518 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.747 -8.901 -12.582 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.023 -7.867 -14.398 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.201 -9.130 -13.868 1.00 0.00 C ATOM 528 CE3 TRP A 34 43.043 -10.017 -11.780 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.957 -10.422 -14.340 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.800 -11.316 -12.250 1.00 0.00 C ATOM 531 CH2 TRP A 34 42.259 -11.519 -13.527 1.00 0.00 C ATOM 0 H TRP A 34 44.535 -6.036 -9.097 1.00 0.00 H new ATOM 0 HA TRP A 34 45.163 -7.967 -11.035 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.878 -7.073 -10.302 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.185 -5.667 -11.303 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.389 -5.817 -13.705 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.640 -7.684 -15.325 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.461 -9.873 -10.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.539 -10.572 -15.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 43.031 -12.165 -11.624 1.00 0.00 H new ATOM 0 HH2 TRP A 34 42.075 -12.522 -13.883 1.00 0.00 H new ATOM 542 N ALA A 35 45.992 -4.901 -11.839 1.00 0.00 N ATOM 543 CA ALA A 35 46.812 -4.145 -12.780 1.00 0.00 C ATOM 544 C ALA A 35 48.182 -4.798 -12.941 1.00 0.00 C ATOM 545 O ALA A 35 48.733 -4.847 -14.041 1.00 0.00 O ATOM 546 CB ALA A 35 46.987 -2.710 -12.281 1.00 0.00 C ATOM 0 H ALA A 35 45.701 -4.382 -11.010 1.00 0.00 H new ATOM 0 HA ALA A 35 46.309 -4.136 -13.747 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.600 -2.151 -12.988 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.010 -2.234 -12.192 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.475 -2.721 -11.307 1.00 0.00 H new ATOM 552 N ALA A 36 48.726 -5.295 -11.833 1.00 0.00 N ATOM 553 CA ALA A 36 49.964 -6.067 -11.883 1.00 0.00 C ATOM 554 C ALA A 36 49.801 -7.345 -12.706 1.00 0.00 C ATOM 555 O ALA A 36 50.739 -7.788 -13.367 1.00 0.00 O ATOM 556 CB ALA A 36 50.404 -6.429 -10.463 1.00 0.00 C ATOM 0 H ALA A 36 48.334 -5.179 -10.899 1.00 0.00 H new ATOM 0 HA ALA A 36 50.722 -5.449 -12.365 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.328 -7.005 -10.504 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.570 -5.517 -9.890 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.627 -7.023 -9.982 1.00 0.00 H new