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 40.747 -1.250 1.197 1.00 0.00 N ATOM 411 CA ALA A 26 41.753 -2.304 1.172 1.00 0.00 C ATOM 412 C ALA A 26 41.553 -3.228 -0.022 1.00 0.00 C ATOM 413 O ALA A 26 42.472 -3.423 -0.826 1.00 0.00 O ATOM 414 CB ALA A 26 41.687 -3.122 2.462 1.00 0.00 C ATOM 0 HA ALA A 26 42.731 -1.831 1.085 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.442 -3.907 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.872 -2.470 3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.699 -3.572 2.557 1.00 0.00 H new ATOM 420 N ILE A 27 40.349 -3.789 -0.148 1.00 0.00 N ATOM 421 CA ILE A 27 40.081 -4.676 -1.277 1.00 0.00 C ATOM 422 C ILE A 27 40.282 -3.953 -2.610 1.00 0.00 C ATOM 423 O ILE A 27 40.704 -4.565 -3.593 1.00 0.00 O ATOM 424 CB ILE A 27 38.668 -5.262 -1.179 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.476 -6.307 -2.280 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.608 -4.166 -1.321 1.00 0.00 C ATOM 427 CD1 ILE A 27 37.252 -7.167 -1.961 1.00 0.00 C ATOM 0 H ILE A 27 39.569 -3.651 0.495 1.00 0.00 H new ATOM 0 HA ILE A 27 40.796 -5.498 -1.236 1.00 0.00 H new ATOM 0 HB ILE A 27 38.552 -5.726 -0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.347 -5.815 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.364 -6.935 -2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.615 -4.609 -1.248 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.737 -3.430 -0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.717 -3.678 -2.289 1.00 0.00 H new ATOM 0 HD11 ILE A 27 37.116 -7.911 -2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 27 37.400 -7.670 -1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.367 -6.533 -1.904 1.00 0.00 H new ATOM 439 N LEU A 28 40.015 -2.644 -2.643 1.00 0.00 N ATOM 440 CA LEU A 28 40.287 -1.860 -3.845 1.00 0.00 C ATOM 441 C LEU A 28 41.771 -1.896 -4.208 1.00 0.00 C ATOM 442 O LEU A 28 42.131 -1.934 -5.385 1.00 0.00 O ATOM 443 CB LEU A 28 39.847 -0.411 -3.624 1.00 0.00 C ATOM 444 CG LEU A 28 39.982 0.377 -4.929 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.924 -0.102 -5.924 1.00 0.00 C ATOM 446 CD2 LEU A 28 39.780 1.867 -4.648 1.00 0.00 C ATOM 0 H LEU A 28 39.618 -2.116 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 28 39.725 -2.297 -4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.814 -0.384 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.456 0.049 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 28 40.975 0.218 -5.349 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.019 0.458 -6.854 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.067 -1.164 -6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 28 37.931 0.058 -5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 28 39.876 2.429 -5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 28 38.787 2.027 -4.228 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.533 2.209 -3.938 1.00 0.00 H new ATOM 458 N ALA A 29 42.633 -1.932 -3.192 1.00 0.00 N ATOM 459 CA ALA A 29 44.067 -2.045 -3.436 1.00 0.00 C ATOM 460 C ALA A 29 44.392 -3.350 -4.153 1.00 0.00 C ATOM 461 O ALA A 29 45.225 -3.382 -5.062 1.00 0.00 O ATOM 462 CB ALA A 29 44.826 -1.987 -2.109 1.00 0.00 C ATOM 0 H ALA A 29 42.368 -1.885 -2.208 1.00 0.00 H new ATOM 0 HA ALA A 29 44.374 -1.213 -4.070 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.896 -2.072 -2.298 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.619 -1.039 -1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.504 -2.809 -1.470 1.00 0.00 H new ATOM 468 N ALA A 30 43.703 -4.422 -3.764 1.00 0.00 N ATOM 469 CA ALA A 30 43.901 -5.705 -4.429 1.00 0.00 C ATOM 470 C ALA A 30 43.543 -5.609 -5.909 1.00 0.00 C ATOM 471 O ALA A 30 44.234 -6.163 -6.765 1.00 0.00 O ATOM 472 CB ALA A 30 43.039 -6.779 -3.762 1.00 0.00 C ATOM 0 H ALA A 30 43.018 -4.428 -3.009 1.00 0.00 H new ATOM 0 HA ALA A 30 44.953 -5.976 -4.341 1.00 0.00 H new ATOM 0 HB1 ALA A 30 43.193 -7.734 -4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.321 -6.872 -2.713 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.988 -6.498 -3.832 1.00 0.00 H new ATOM 478 N SER A 31 42.476 -4.871 -6.211 1.00 0.00 N ATOM 479 CA SER A 31 42.086 -4.665 -7.602 1.00 0.00 C ATOM 480 C SER A 31 43.196 -3.977 -8.392 1.00 0.00 C ATOM 481 O SER A 31 43.439 -4.306 -9.555 1.00 0.00 O ATOM 482 CB SER A 31 40.817 -3.816 -7.665 1.00 0.00 C ATOM 483 OG SER A 31 40.352 -3.770 -9.008 1.00 0.00 O ATOM 0 H SER A 31 41.876 -4.414 -5.524 1.00 0.00 H new ATOM 0 HA SER A 31 41.901 -5.642 -8.048 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.050 -4.238 -7.016 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.021 -2.808 -7.303 1.00 0.00 H new ATOM 0 HG SER A 31 39.537 -3.228 -9.054 1.00 0.00 H new ATOM 489 N ALA A 32 43.899 -3.044 -7.749 1.00 0.00 N ATOM 490 CA ALA A 32 45.001 -2.365 -8.417 1.00 0.00 C ATOM 491 C ALA A 32 46.082 -3.365 -8.812 1.00 0.00 C ATOM 492 O ALA A 32 46.637 -3.295 -9.912 1.00 0.00 O ATOM 493 CB ALA A 32 45.596 -1.301 -7.494 1.00 0.00 C ATOM 0 H ALA A 32 43.728 -2.748 -6.788 1.00 0.00 H new ATOM 0 HA ALA A 32 44.618 -1.887 -9.318 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.419 -0.798 -8.001 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.828 -0.571 -7.238 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.965 -1.774 -6.584 1.00 0.00 H new ATOM 499 N LEU A 33 46.366 -4.311 -7.916 1.00 0.00 N ATOM 500 CA LEU A 33 47.371 -5.325 -8.220 1.00 0.00 C ATOM 501 C LEU A 33 46.977 -6.132 -9.454 1.00 0.00 C ATOM 502 O LEU A 33 47.831 -6.490 -10.267 1.00 0.00 O ATOM 503 CB LEU A 33 47.542 -6.268 -7.026 1.00 0.00 C ATOM 504 CG LEU A 33 47.934 -5.468 -5.780 1.00 0.00 C ATOM 505 CD1 LEU A 33 47.998 -6.404 -4.573 1.00 0.00 C ATOM 506 CD2 LEU A 33 49.308 -4.825 -5.989 1.00 0.00 C ATOM 0 H LEU A 33 45.927 -4.395 -6.999 1.00 0.00 H new ATOM 0 HA LEU A 33 48.314 -4.817 -8.423 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.614 -6.810 -6.844 1.00 0.00 H new ATOM 0 HB3 LEU A 33 48.307 -7.012 -7.246 1.00 0.00 H new ATOM 0 HG LEU A 33 47.191 -4.690 -5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 33 48.277 -5.835 -3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 33 47.022 -6.864 -4.417 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.741 -7.181 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.583 -4.257 -5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.051 -5.603 -6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 33 49.270 -4.157 -6.849 1.00 0.00 H new ATOM 518 N TRP A 34 45.677 -6.394 -9.614 1.00 0.00 N ATOM 519 CA TRP A 34 45.203 -7.039 -10.840 1.00 0.00 C ATOM 520 C TRP A 34 45.521 -6.198 -12.077 1.00 0.00 C ATOM 521 O TRP A 34 45.798 -6.738 -13.151 1.00 0.00 O ATOM 522 CB TRP A 34 43.700 -7.313 -10.763 1.00 0.00 C ATOM 523 CG TRP A 34 43.359 -8.481 -9.892 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.703 -8.410 -8.712 1.00 0.00 C ATOM 525 CD2 TRP A 34 43.654 -9.892 -10.111 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.572 -9.685 -8.194 1.00 0.00 N ATOM 527 CE2 TRP A 34 43.143 -10.633 -9.018 1.00 0.00 C ATOM 528 CE3 TRP A 34 44.307 -10.593 -11.139 1.00 0.00 C ATOM 529 CZ2 TRP A 34 43.277 -12.023 -8.950 1.00 0.00 C ATOM 530 CZ3 TRP A 34 44.444 -11.987 -11.075 1.00 0.00 C ATOM 531 CH2 TRP A 34 43.930 -12.702 -9.984 1.00 0.00 C ATOM 0 H TRP A 34 44.952 -6.177 -8.930 1.00 0.00 H new ATOM 0 HA TRP A 34 45.731 -7.988 -10.932 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.194 -6.425 -10.384 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.318 -7.493 -11.768 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.340 -7.504 -8.249 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.110 -9.899 -7.310 1.00 0.00 H new ATOM 0 HE3 TRP A 34 44.707 -10.054 -11.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.880 -12.568 -8.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 44.949 -12.513 -11.871 1.00 0.00 H new ATOM 0 HH2 TRP A 34 44.038 -13.776 -9.942 1.00 0.00 H new ATOM 542 N ALA A 35 45.539 -4.875 -11.913 1.00 0.00 N ATOM 543 CA ALA A 35 45.930 -3.998 -13.013 1.00 0.00 C ATOM 544 C ALA A 35 47.363 -4.291 -13.447 1.00 0.00 C ATOM 545 O ALA A 35 47.679 -4.273 -14.636 1.00 0.00 O ATOM 546 CB ALA A 35 45.815 -2.535 -12.582 1.00 0.00 C ATOM 0 H ALA A 35 45.293 -4.396 -11.047 1.00 0.00 H new ATOM 0 HA ALA A 35 45.262 -4.182 -13.854 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.109 -1.888 -13.409 1.00 0.00 H new ATOM 0 HB2 ALA A 35 44.785 -2.319 -12.300 1.00 0.00 H new ATOM 0 HB3 ALA A 35 46.470 -2.354 -11.730 1.00 0.00 H new ATOM 552 N ALA A 36 48.226 -4.562 -12.471 1.00 0.00 N ATOM 553 CA ALA A 36 49.584 -5.005 -12.772 1.00 0.00 C ATOM 554 C ALA A 36 49.584 -6.334 -13.530 1.00 0.00 C ATOM 555 O ALA A 36 50.428 -6.563 -14.395 1.00 0.00 O ATOM 556 CB ALA A 36 50.381 -5.157 -11.476 1.00 0.00 C ATOM 0 H ALA A 36 48.013 -4.484 -11.477 1.00 0.00 H new ATOM 0 HA ALA A 36 50.049 -4.250 -13.406 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.393 -5.488 -11.708 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.422 -4.198 -10.960 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.897 -5.894 -10.835 1.00 0.00 H new