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 -61:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 410 N ALA A 26 40.388 -1.161 0.929 1.00 0.00 N ATOM 411 CA ALA A 26 41.423 -2.188 0.956 1.00 0.00 C ATOM 412 C ALA A 26 41.228 -3.201 -0.167 1.00 0.00 C ATOM 413 O ALA A 26 42.149 -3.450 -0.951 1.00 0.00 O ATOM 414 CB ALA A 26 41.403 -2.913 2.304 1.00 0.00 C ATOM 0 HA ALA A 26 42.386 -1.697 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.179 -3.679 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.587 -2.197 3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.429 -3.380 2.451 1.00 0.00 H new ATOM 420 N ILE A 27 40.027 -3.778 -0.257 1.00 0.00 N ATOM 421 CA ILE A 27 39.760 -4.721 -1.341 1.00 0.00 C ATOM 422 C ILE A 27 39.933 -4.056 -2.709 1.00 0.00 C ATOM 423 O ILE A 27 40.352 -4.706 -3.669 1.00 0.00 O ATOM 424 CB ILE A 27 38.367 -5.346 -1.197 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.186 -6.430 -2.263 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.268 -4.292 -1.348 1.00 0.00 C ATOM 427 CD1 ILE A 27 37.006 -7.328 -1.888 1.00 0.00 C ATOM 0 H ILE A 27 39.250 -3.616 0.384 1.00 0.00 H new ATOM 0 HA ILE A 27 40.493 -5.525 -1.272 1.00 0.00 H new ATOM 0 HB ILE A 27 38.286 -5.781 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.012 -5.971 -3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.095 -7.025 -2.349 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.292 -4.766 -1.241 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.387 -3.529 -0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.341 -3.829 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.879 -8.099 -2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 27 37.199 -7.798 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.098 -6.728 -1.825 1.00 0.00 H new ATOM 439 N LEU A 28 39.652 -2.753 -2.797 1.00 0.00 N ATOM 440 CA LEU A 28 39.923 -2.017 -4.030 1.00 0.00 C ATOM 441 C LEU A 28 41.411 -2.056 -4.378 1.00 0.00 C ATOM 442 O LEU A 28 41.783 -2.166 -5.547 1.00 0.00 O ATOM 443 CB LEU A 28 39.458 -0.566 -3.871 1.00 0.00 C ATOM 444 CG LEU A 28 39.444 0.143 -5.235 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.359 1.225 -5.245 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.810 0.793 -5.498 1.00 0.00 C ATOM 0 H LEU A 28 39.245 -2.197 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 28 39.375 -2.490 -4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.461 -0.543 -3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.121 -0.038 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 28 39.235 -0.590 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 28 38.353 1.725 -6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 28 37.386 0.767 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.565 1.954 -4.462 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.794 1.294 -6.466 1.00 0.00 H new ATOM 0 HD22 LEU A 28 41.023 1.522 -4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.584 0.025 -5.499 1.00 0.00 H new ATOM 458 N ALA A 29 42.265 -2.046 -3.354 1.00 0.00 N ATOM 459 CA ALA A 29 43.700 -2.168 -3.582 1.00 0.00 C ATOM 460 C ALA A 29 44.031 -3.499 -4.249 1.00 0.00 C ATOM 461 O ALA A 29 44.872 -3.563 -5.148 1.00 0.00 O ATOM 462 CB ALA A 29 44.450 -2.063 -2.253 1.00 0.00 C ATOM 0 H ALA A 29 41.992 -1.956 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 29 44.011 -1.359 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.521 -2.155 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.241 -1.098 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.123 -2.861 -1.587 1.00 0.00 H new ATOM 468 N ALA A 30 43.329 -4.555 -3.840 1.00 0.00 N ATOM 469 CA ALA A 30 43.561 -5.869 -4.432 1.00 0.00 C ATOM 470 C ALA A 30 43.279 -5.841 -5.931 1.00 0.00 C ATOM 471 O ALA A 30 44.030 -6.414 -6.727 1.00 0.00 O ATOM 472 CB ALA A 30 42.660 -6.908 -3.761 1.00 0.00 C ATOM 0 H ALA A 30 42.610 -4.528 -3.117 1.00 0.00 H new ATOM 0 HA ALA A 30 44.606 -6.137 -4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.838 -7.886 -4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.884 -6.949 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.616 -6.629 -3.902 1.00 0.00 H new ATOM 478 N SER A 31 42.218 -5.135 -6.320 1.00 0.00 N ATOM 479 CA SER A 31 41.925 -4.976 -7.743 1.00 0.00 C ATOM 480 C SER A 31 43.073 -4.267 -8.464 1.00 0.00 C ATOM 481 O SER A 31 43.384 -4.582 -9.615 1.00 0.00 O ATOM 482 CB SER A 31 40.622 -4.196 -7.940 1.00 0.00 C ATOM 483 OG SER A 31 40.867 -2.805 -7.778 1.00 0.00 O ATOM 0 H SER A 31 41.562 -4.675 -5.688 1.00 0.00 H new ATOM 0 HA SER A 31 41.810 -5.971 -8.173 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.217 -4.390 -8.933 1.00 0.00 H new ATOM 0 HB3 SER A 31 39.875 -4.530 -7.220 1.00 0.00 H new ATOM 0 HG SER A 31 41.193 -2.634 -6.870 1.00 0.00 H new ATOM 489 N ALA A 32 43.726 -3.328 -7.779 1.00 0.00 N ATOM 490 CA ALA A 32 44.869 -2.643 -8.370 1.00 0.00 C ATOM 491 C ALA A 32 45.982 -3.633 -8.696 1.00 0.00 C ATOM 492 O ALA A 32 46.634 -3.523 -9.738 1.00 0.00 O ATOM 493 CB ALA A 32 45.396 -1.579 -7.406 1.00 0.00 C ATOM 0 H ALA A 32 43.487 -3.030 -6.833 1.00 0.00 H new ATOM 0 HA ALA A 32 44.542 -2.167 -9.294 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.250 -1.072 -7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.610 -0.853 -7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.705 -2.053 -6.474 1.00 0.00 H new ATOM 499 N LEU A 33 46.191 -4.609 -7.811 1.00 0.00 N ATOM 500 CA LEU A 33 47.222 -5.613 -8.065 1.00 0.00 C ATOM 501 C LEU A 33 46.930 -6.375 -9.356 1.00 0.00 C ATOM 502 O LEU A 33 47.848 -6.696 -10.115 1.00 0.00 O ATOM 503 CB LEU A 33 47.305 -6.600 -6.888 1.00 0.00 C ATOM 504 CG LEU A 33 48.246 -6.101 -5.776 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.691 -6.062 -6.281 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.837 -4.707 -5.287 1.00 0.00 C ATOM 0 H LEU A 33 45.677 -4.724 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 33 48.177 -5.099 -8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.308 -6.756 -6.475 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.654 -7.567 -7.251 1.00 0.00 H new ATOM 0 HG LEU A 33 48.171 -6.797 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 33 50.345 -5.707 -5.485 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.998 -7.063 -6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.760 -5.388 -7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.520 -4.382 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.878 -4.003 -6.118 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.822 -4.743 -4.892 1.00 0.00 H new ATOM 518 N TRP A 34 45.648 -6.635 -9.627 1.00 0.00 N ATOM 519 CA TRP A 34 45.279 -7.215 -10.920 1.00 0.00 C ATOM 520 C TRP A 34 45.690 -6.305 -12.079 1.00 0.00 C ATOM 521 O TRP A 34 46.059 -6.779 -13.156 1.00 0.00 O ATOM 522 CB TRP A 34 43.777 -7.504 -10.982 1.00 0.00 C ATOM 523 CG TRP A 34 43.377 -8.709 -10.193 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.648 -8.689 -9.053 1.00 0.00 C ATOM 525 CD2 TRP A 34 43.676 -10.111 -10.460 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.478 -9.985 -8.606 1.00 0.00 N ATOM 527 CE2 TRP A 34 43.092 -10.899 -9.438 1.00 0.00 C ATOM 528 CE3 TRP A 34 44.388 -10.769 -11.479 1.00 0.00 C ATOM 529 CZ2 TRP A 34 43.212 -12.291 -9.430 1.00 0.00 C ATOM 530 CZ3 TRP A 34 44.510 -12.166 -11.474 1.00 0.00 C ATOM 531 CH2 TRP A 34 43.925 -12.926 -10.452 1.00 0.00 C ATOM 0 H TRP A 34 44.870 -6.460 -8.991 1.00 0.00 H new ATOM 0 HA TRP A 34 45.819 -8.156 -11.020 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.231 -6.637 -10.611 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.483 -7.645 -12.022 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.262 -7.803 -8.571 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.961 -10.236 -7.763 1.00 0.00 H new ATOM 0 HE3 TRP A 34 44.844 -10.194 -12.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.758 -12.872 -8.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 45.058 -12.659 -12.263 1.00 0.00 H new ATOM 0 HH2 TRP A 34 44.025 -14.001 -10.454 1.00 0.00 H new ATOM 542 N ALA A 35 45.681 -4.993 -11.841 1.00 0.00 N ATOM 543 CA ALA A 35 46.172 -4.050 -12.840 1.00 0.00 C ATOM 544 C ALA A 35 47.646 -4.302 -13.145 1.00 0.00 C ATOM 545 O ALA A 35 48.085 -4.170 -14.287 1.00 0.00 O ATOM 546 CB ALA A 35 45.993 -2.616 -12.338 1.00 0.00 C ATOM 0 H ALA A 35 45.344 -4.566 -10.978 1.00 0.00 H new ATOM 0 HA ALA A 35 45.596 -4.192 -13.754 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.362 -1.919 -13.090 1.00 0.00 H new ATOM 0 HB2 ALA A 35 44.936 -2.424 -12.153 1.00 0.00 H new ATOM 0 HB3 ALA A 35 46.553 -2.482 -11.413 1.00 0.00 H new ATOM 552 N ALA A 36 48.410 -4.657 -12.114 1.00 0.00 N ATOM 553 CA ALA A 36 49.805 -5.035 -12.313 1.00 0.00 C ATOM 554 C ALA A 36 49.927 -6.263 -13.215 1.00 0.00 C ATOM 555 O ALA A 36 50.863 -6.369 -14.006 1.00 0.00 O ATOM 556 CB ALA A 36 50.461 -5.327 -10.963 1.00 0.00 C ATOM 0 H ALA A 36 48.091 -4.690 -11.146 1.00 0.00 H new ATOM 0 HA ALA A 36 50.312 -4.202 -12.799 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.503 -5.609 -11.118 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.415 -4.436 -10.336 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.933 -6.144 -10.471 1.00 0.00 H new