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 41.213 0.258 0.840 1.00 0.00 N ATOM 411 CA ALA A 26 42.264 -0.754 0.798 1.00 0.00 C ATOM 412 C ALA A 26 41.962 -1.792 -0.278 1.00 0.00 C ATOM 413 O ALA A 26 42.852 -2.212 -1.023 1.00 0.00 O ATOM 414 CB ALA A 26 42.378 -1.445 2.158 1.00 0.00 C ATOM 0 HA ALA A 26 43.208 -0.263 0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 26 43.164 -2.199 2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.621 -0.707 2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 26 41.430 -1.923 2.404 1.00 0.00 H new ATOM 420 N ILE A 27 40.692 -2.186 -0.380 1.00 0.00 N ATOM 421 CA ILE A 27 40.296 -3.128 -1.423 1.00 0.00 C ATOM 422 C ILE A 27 40.597 -2.559 -2.811 1.00 0.00 C ATOM 423 O ILE A 27 40.955 -3.303 -3.724 1.00 0.00 O ATOM 424 CB ILE A 27 38.800 -3.455 -1.300 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.509 -4.010 0.098 1.00 0.00 C ATOM 426 CG2 ILE A 27 38.407 -4.509 -2.341 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.997 -4.166 0.284 1.00 0.00 C ATOM 0 H ILE A 27 39.937 -1.876 0.232 1.00 0.00 H new ATOM 0 HA ILE A 27 40.872 -4.044 -1.294 1.00 0.00 H new ATOM 0 HB ILE A 27 38.226 -2.544 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 27 39.003 -4.973 0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.912 -3.340 0.857 1.00 0.00 H new ATOM 0 HG21 ILE A 27 37.345 -4.735 -2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 27 38.609 -4.126 -3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.987 -5.417 -2.176 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.792 -4.561 1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.515 -3.195 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.607 -4.853 -0.467 1.00 0.00 H new ATOM 439 N LEU A 28 40.476 -1.237 -2.967 1.00 0.00 N ATOM 440 CA LEU A 28 40.848 -0.607 -4.233 1.00 0.00 C ATOM 441 C LEU A 28 42.322 -0.852 -4.557 1.00 0.00 C ATOM 442 O LEU A 28 42.692 -1.029 -5.720 1.00 0.00 O ATOM 443 CB LEU A 28 40.580 0.899 -4.178 1.00 0.00 C ATOM 444 CG LEU A 28 40.780 1.503 -5.570 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.629 1.075 -6.482 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.804 3.029 -5.462 1.00 0.00 C ATOM 0 H LEU A 28 40.132 -0.597 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 28 40.239 -1.054 -5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.564 1.086 -3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.253 1.373 -3.464 1.00 0.00 H new ATOM 0 HG LEU A 28 41.724 1.152 -5.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.771 1.505 -7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.610 -0.012 -6.557 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.685 1.427 -6.066 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.946 3.462 -6.452 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.860 3.379 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.623 3.335 -4.811 1.00 0.00 H new ATOM 458 N ALA A 29 43.159 -0.910 -3.520 1.00 0.00 N ATOM 459 CA ALA A 29 44.558 -1.278 -3.717 1.00 0.00 C ATOM 460 C ALA A 29 44.665 -2.687 -4.298 1.00 0.00 C ATOM 461 O ALA A 29 45.490 -2.953 -5.174 1.00 0.00 O ATOM 462 CB ALA A 29 45.306 -1.215 -2.385 1.00 0.00 C ATOM 0 H ALA A 29 42.898 -0.711 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 29 45.005 -0.573 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.349 -1.491 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.254 -0.202 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.849 -1.907 -1.678 1.00 0.00 H new ATOM 468 N ALA A 30 43.796 -3.582 -3.832 1.00 0.00 N ATOM 469 CA ALA A 30 43.753 -4.931 -4.385 1.00 0.00 C ATOM 470 C ALA A 30 43.417 -4.898 -5.875 1.00 0.00 C ATOM 471 O ALA A 30 43.966 -5.671 -6.661 1.00 0.00 O ATOM 472 CB ALA A 30 42.708 -5.766 -3.644 1.00 0.00 C ATOM 0 H ALA A 30 43.124 -3.401 -3.086 1.00 0.00 H new ATOM 0 HA ALA A 30 44.737 -5.382 -4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.682 -6.772 -4.063 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.968 -5.820 -2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.728 -5.302 -3.753 1.00 0.00 H new ATOM 478 N SER A 31 42.533 -3.982 -6.266 1.00 0.00 N ATOM 479 CA SER A 31 42.198 -3.831 -7.680 1.00 0.00 C ATOM 480 C SER A 31 43.434 -3.482 -8.503 1.00 0.00 C ATOM 481 O SER A 31 43.601 -3.968 -9.625 1.00 0.00 O ATOM 482 CB SER A 31 41.143 -2.738 -7.854 1.00 0.00 C ATOM 483 OG SER A 31 40.032 -3.023 -7.014 1.00 0.00 O ATOM 0 H SER A 31 42.044 -3.345 -5.637 1.00 0.00 H new ATOM 0 HA SER A 31 41.802 -4.782 -8.036 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.565 -1.765 -7.602 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.824 -2.687 -8.895 1.00 0.00 H new ATOM 0 HG SER A 31 39.353 -2.324 -7.121 1.00 0.00 H new ATOM 489 N ALA A 32 44.328 -2.675 -7.932 1.00 0.00 N ATOM 490 CA ALA A 32 45.578 -2.364 -8.617 1.00 0.00 C ATOM 491 C ALA A 32 46.380 -3.638 -8.862 1.00 0.00 C ATOM 492 O ALA A 32 46.968 -3.822 -9.932 1.00 0.00 O ATOM 493 CB ALA A 32 46.408 -1.389 -7.778 1.00 0.00 C ATOM 0 H ALA A 32 44.214 -2.235 -7.019 1.00 0.00 H new ATOM 0 HA ALA A 32 45.342 -1.903 -9.576 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.339 -1.163 -8.298 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.844 -0.468 -7.626 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.632 -1.840 -6.812 1.00 0.00 H new ATOM 499 N LEU A 33 46.380 -4.536 -7.875 1.00 0.00 N ATOM 500 CA LEU A 33 47.057 -5.816 -8.050 1.00 0.00 C ATOM 501 C LEU A 33 46.464 -6.590 -9.226 1.00 0.00 C ATOM 502 O LEU A 33 47.189 -7.269 -9.956 1.00 0.00 O ATOM 503 CB LEU A 33 46.932 -6.650 -6.773 1.00 0.00 C ATOM 504 CG LEU A 33 47.779 -7.918 -6.901 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.263 -7.549 -6.838 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.443 -8.871 -5.751 1.00 0.00 C ATOM 0 H LEU A 33 45.930 -4.404 -6.969 1.00 0.00 H new ATOM 0 HA LEU A 33 48.109 -5.620 -8.258 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.260 -6.067 -5.913 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.889 -6.914 -6.600 1.00 0.00 H new ATOM 0 HG LEU A 33 47.565 -8.404 -7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.867 -8.452 -6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.504 -6.868 -7.654 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.477 -7.064 -5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.045 -9.775 -5.840 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.658 -8.384 -4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.386 -9.134 -5.793 1.00 0.00 H new ATOM 518 N TRP A 34 45.150 -6.468 -9.429 1.00 0.00 N ATOM 519 CA TRP A 34 44.528 -7.072 -10.610 1.00 0.00 C ATOM 520 C TRP A 34 45.129 -6.515 -11.901 1.00 0.00 C ATOM 521 O TRP A 34 45.259 -7.231 -12.896 1.00 0.00 O ATOM 522 CB TRP A 34 43.018 -6.830 -10.603 1.00 0.00 C ATOM 523 CG TRP A 34 42.286 -7.655 -11.613 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.780 -7.188 -12.778 1.00 0.00 C ATOM 525 CD2 TRP A 34 41.971 -9.078 -11.572 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.175 -8.231 -13.454 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.266 -9.416 -12.752 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.226 -10.096 -10.638 1.00 0.00 C ATOM 529 CZ2 TRP A 34 40.828 -10.721 -12.994 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.788 -11.407 -10.877 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.092 -11.720 -12.050 1.00 0.00 C ATOM 0 H TRP A 34 44.510 -5.970 -8.810 1.00 0.00 H new ATOM 0 HA TRP A 34 44.723 -8.144 -10.571 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.626 -7.050 -9.610 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.824 -5.775 -10.796 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.839 -6.166 -13.123 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.717 -8.137 -14.361 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.763 -9.868 -9.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.291 -10.956 -13.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.989 -12.180 -10.151 1.00 0.00 H new ATOM 0 HH2 TRP A 34 40.759 -12.732 -12.227 1.00 0.00 H new ATOM 542 N ALA A 35 45.545 -5.248 -11.868 1.00 0.00 N ATOM 543 CA ALA A 35 46.232 -4.663 -13.014 1.00 0.00 C ATOM 544 C ALA A 35 47.524 -5.420 -13.307 1.00 0.00 C ATOM 545 O ALA A 35 47.884 -5.628 -14.466 1.00 0.00 O ATOM 546 CB ALA A 35 46.549 -3.192 -12.738 1.00 0.00 C ATOM 0 H ALA A 35 45.420 -4.619 -11.075 1.00 0.00 H new ATOM 0 HA ALA A 35 45.578 -4.735 -13.883 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.062 -2.763 -13.599 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.622 -2.647 -12.559 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.189 -3.116 -11.859 1.00 0.00 H new ATOM 552 N ALA A 36 48.218 -5.829 -12.248 1.00 0.00 N ATOM 553 CA ALA A 36 49.391 -6.685 -12.404 1.00 0.00 C ATOM 554 C ALA A 36 49.026 -8.021 -13.050 1.00 0.00 C ATOM 555 O ALA A 36 49.807 -8.579 -13.822 1.00 0.00 O ATOM 556 CB ALA A 36 50.032 -6.939 -11.038 1.00 0.00 C ATOM 0 H ALA A 36 47.992 -5.585 -11.284 1.00 0.00 H new ATOM 0 HA ALA A 36 50.096 -6.171 -13.057 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.907 -7.578 -11.160 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.335 -5.990 -10.596 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.312 -7.430 -10.384 1.00 0.00 H new