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 40.210 -0.771 0.666 1.00 0.00 N ATOM 411 CA ALA A 26 41.225 -1.818 0.635 1.00 0.00 C ATOM 412 C ALA A 26 40.961 -2.785 -0.515 1.00 0.00 C ATOM 413 O ALA A 26 41.881 -3.188 -1.231 1.00 0.00 O ATOM 414 CB ALA A 26 41.220 -2.585 1.959 1.00 0.00 C ATOM 0 HA ALA A 26 42.199 -1.352 0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 26 41.980 -3.366 1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.436 -1.899 2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.241 -3.038 2.114 1.00 0.00 H new ATOM 420 N ILE A 27 39.688 -3.130 -0.715 1.00 0.00 N ATOM 421 CA ILE A 27 39.332 -3.992 -1.839 1.00 0.00 C ATOM 422 C ILE A 27 39.731 -3.344 -3.169 1.00 0.00 C ATOM 423 O ILE A 27 40.148 -4.035 -4.102 1.00 0.00 O ATOM 424 CB ILE A 27 37.825 -4.289 -1.810 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.474 -4.967 -0.480 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.449 -5.230 -2.960 1.00 0.00 C ATOM 427 CD1 ILE A 27 35.953 -5.092 -0.311 1.00 0.00 C ATOM 0 H ILE A 27 38.906 -2.835 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 27 39.878 -4.931 -1.748 1.00 0.00 H new ATOM 0 HB ILE A 27 37.276 -3.354 -1.916 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.930 -5.956 -0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 27 37.889 -4.391 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.379 -5.433 -2.929 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.702 -4.761 -3.911 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.999 -6.166 -2.859 1.00 0.00 H new ATOM 0 HD11 ILE A 27 35.731 -5.576 0.640 1.00 0.00 H new ATOM 0 HD12 ILE A 27 35.502 -4.100 -0.327 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.544 -5.689 -1.126 1.00 0.00 H new ATOM 439 N LEU A 28 39.641 -2.013 -3.246 1.00 0.00 N ATOM 440 CA LEU A 28 40.137 -1.313 -4.433 1.00 0.00 C ATOM 441 C LEU A 28 41.632 -1.567 -4.637 1.00 0.00 C ATOM 442 O LEU A 28 42.110 -1.658 -5.768 1.00 0.00 O ATOM 443 CB LEU A 28 39.882 0.193 -4.328 1.00 0.00 C ATOM 444 CG LEU A 28 40.185 0.853 -5.675 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.046 0.564 -6.655 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.323 2.364 -5.481 1.00 0.00 C ATOM 0 H LEU A 28 39.242 -1.414 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 28 39.593 -1.705 -5.293 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.846 0.379 -4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.509 0.626 -3.549 1.00 0.00 H new ATOM 0 HG LEU A 28 41.116 0.451 -6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.263 1.035 -7.614 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.949 -0.513 -6.793 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.113 0.964 -6.257 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.539 2.836 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.392 2.766 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.136 2.569 -4.785 1.00 0.00 H new ATOM 458 N ALA A 29 42.367 -1.725 -3.535 1.00 0.00 N ATOM 459 CA ALA A 29 43.781 -2.079 -3.625 1.00 0.00 C ATOM 460 C ALA A 29 43.958 -3.421 -4.333 1.00 0.00 C ATOM 461 O ALA A 29 44.889 -3.605 -5.120 1.00 0.00 O ATOM 462 CB ALA A 29 44.383 -2.159 -2.221 1.00 0.00 C ATOM 0 H ALA A 29 42.012 -1.615 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 29 44.294 -1.309 -4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.438 -2.423 -2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.284 -1.193 -1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.857 -2.918 -1.642 1.00 0.00 H new ATOM 468 N ALA A 30 43.036 -4.348 -4.079 1.00 0.00 N ATOM 469 CA ALA A 30 43.071 -5.635 -4.768 1.00 0.00 C ATOM 470 C ALA A 30 42.949 -5.442 -6.277 1.00 0.00 C ATOM 471 O ALA A 30 43.619 -6.121 -7.059 1.00 0.00 O ATOM 472 CB ALA A 30 41.927 -6.520 -4.270 1.00 0.00 C ATOM 0 H ALA A 30 42.270 -4.236 -3.415 1.00 0.00 H new ATOM 0 HA ALA A 30 44.025 -6.116 -4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.957 -7.479 -4.787 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.033 -6.682 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.974 -6.030 -4.470 1.00 0.00 H new ATOM 478 N SER A 31 42.116 -4.485 -6.689 1.00 0.00 N ATOM 479 CA SER A 31 42.015 -4.154 -8.108 1.00 0.00 C ATOM 480 C SER A 31 43.367 -3.704 -8.662 1.00 0.00 C ATOM 481 O SER A 31 43.726 -4.034 -9.795 1.00 0.00 O ATOM 482 CB SER A 31 40.981 -3.048 -8.319 1.00 0.00 C ATOM 483 OG SER A 31 39.763 -3.422 -7.691 1.00 0.00 O ATOM 0 H SER A 31 41.514 -3.937 -6.074 1.00 0.00 H new ATOM 0 HA SER A 31 41.701 -5.051 -8.642 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.345 -2.109 -7.903 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.819 -2.883 -9.384 1.00 0.00 H new ATOM 0 HG SER A 31 39.097 -2.715 -7.822 1.00 0.00 H new ATOM 489 N ALA A 32 44.143 -2.988 -7.847 1.00 0.00 N ATOM 490 CA ALA A 32 45.484 -2.592 -8.264 1.00 0.00 C ATOM 491 C ALA A 32 46.341 -3.820 -8.559 1.00 0.00 C ATOM 492 O ALA A 32 47.146 -3.821 -9.495 1.00 0.00 O ATOM 493 CB ALA A 32 46.145 -1.759 -7.165 1.00 0.00 C ATOM 0 H ALA A 32 43.872 -2.677 -6.914 1.00 0.00 H new ATOM 0 HA ALA A 32 45.400 -1.997 -9.173 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.146 -1.466 -7.482 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.549 -0.866 -6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.212 -2.350 -6.251 1.00 0.00 H new ATOM 499 N LEU A 33 46.166 -4.873 -7.759 1.00 0.00 N ATOM 500 CA LEU A 33 46.880 -6.119 -8.020 1.00 0.00 C ATOM 501 C LEU A 33 46.530 -6.671 -9.400 1.00 0.00 C ATOM 502 O LEU A 33 47.384 -7.241 -10.083 1.00 0.00 O ATOM 503 CB LEU A 33 46.539 -7.157 -6.949 1.00 0.00 C ATOM 504 CG LEU A 33 47.430 -8.387 -7.129 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.867 -8.041 -6.734 1.00 0.00 C ATOM 506 CD2 LEU A 33 46.917 -9.522 -6.240 1.00 0.00 C ATOM 0 H LEU A 33 45.552 -4.888 -6.945 1.00 0.00 H new ATOM 0 HA LEU A 33 47.949 -5.907 -7.992 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.684 -6.732 -5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.489 -7.441 -7.024 1.00 0.00 H new ATOM 0 HG LEU A 33 47.407 -8.702 -8.172 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.501 -8.918 -6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.234 -7.232 -7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.892 -7.725 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.551 -10.399 -6.368 1.00 0.00 H new ATOM 0 HD22 LEU A 33 46.940 -9.206 -5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.894 -9.770 -6.521 1.00 0.00 H new ATOM 518 N TRP A 34 45.279 -6.483 -9.829 1.00 0.00 N ATOM 519 CA TRP A 34 44.910 -6.843 -11.200 1.00 0.00 C ATOM 520 C TRP A 34 45.753 -6.071 -12.220 1.00 0.00 C ATOM 521 O TRP A 34 46.093 -6.590 -13.285 1.00 0.00 O ATOM 522 CB TRP A 34 43.428 -6.555 -11.448 1.00 0.00 C ATOM 523 CG TRP A 34 42.900 -7.199 -12.690 1.00 0.00 C ATOM 524 CD1 TRP A 34 43.110 -8.487 -13.048 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.081 -6.611 -13.743 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.473 -8.728 -14.251 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.824 -7.603 -14.720 1.00 0.00 C ATOM 528 CE3 TRP A 34 41.541 -5.328 -13.943 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.058 -7.329 -15.857 1.00 0.00 C ATOM 530 CZ3 TRP A 34 40.770 -5.051 -15.083 1.00 0.00 C ATOM 531 CH2 TRP A 34 40.530 -6.048 -16.038 1.00 0.00 C ATOM 0 H TRP A 34 44.523 -6.095 -9.265 1.00 0.00 H new ATOM 0 HA TRP A 34 45.099 -7.909 -11.323 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.849 -6.903 -10.592 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.281 -5.477 -11.515 1.00 0.00 H new ATOM 0 HD1 TRP A 34 43.682 -9.209 -12.485 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.481 -9.627 -14.733 1.00 0.00 H new ATOM 0 HE3 TRP A 34 41.721 -4.551 -13.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.876 -8.101 -16.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.359 -4.062 -15.225 1.00 0.00 H new ATOM 0 HH2 TRP A 34 39.937 -5.826 -16.913 1.00 0.00 H new ATOM 542 N ALA A 35 46.136 -4.845 -11.866 1.00 0.00 N ATOM 543 CA ALA A 35 47.022 -4.063 -12.722 1.00 0.00 C ATOM 544 C ALA A 35 48.363 -4.766 -12.900 1.00 0.00 C ATOM 545 O ALA A 35 48.948 -4.745 -13.983 1.00 0.00 O ATOM 546 CB ALA A 35 47.250 -2.680 -12.109 1.00 0.00 C ATOM 0 H ALA A 35 45.851 -4.378 -11.005 1.00 0.00 H new ATOM 0 HA ALA A 35 46.549 -3.959 -13.699 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.912 -2.101 -12.753 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.295 -2.163 -12.012 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.705 -2.789 -11.125 1.00 0.00 H new ATOM 552 N ALA A 36 48.852 -5.380 -11.826 1.00 0.00 N ATOM 553 CA ALA A 36 50.066 -6.185 -11.917 1.00 0.00 C ATOM 554 C ALA A 36 49.882 -7.366 -12.873 1.00 0.00 C ATOM 555 O ALA A 36 50.822 -7.765 -13.560 1.00 0.00 O ATOM 556 CB ALA A 36 50.469 -6.680 -10.521 1.00 0.00 C ATOM 0 H ALA A 36 48.434 -5.337 -10.897 1.00 0.00 H new ATOM 0 HA ALA A 36 50.863 -5.558 -12.318 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.376 -7.280 -10.596 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.652 -5.825 -9.871 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.665 -7.287 -10.104 1.00 0.00 H new