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 40.253 -0.228 0.433 1.00 0.00 N ATOM 411 CA ALA A 26 41.295 -1.248 0.397 1.00 0.00 C ATOM 412 C ALA A 26 41.068 -2.249 -0.734 1.00 0.00 C ATOM 413 O ALA A 26 42.001 -2.561 -1.480 1.00 0.00 O ATOM 414 CB ALA A 26 41.339 -1.993 1.732 1.00 0.00 C ATOM 0 HA ALA A 26 42.245 -0.744 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.119 -2.753 1.699 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.553 -1.288 2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.376 -2.469 1.915 1.00 0.00 H new ATOM 420 N ILE A 27 39.836 -2.752 -0.876 1.00 0.00 N ATOM 421 CA ILE A 27 39.557 -3.677 -1.974 1.00 0.00 C ATOM 422 C ILE A 27 39.806 -3.022 -3.333 1.00 0.00 C ATOM 423 O ILE A 27 40.203 -3.701 -4.285 1.00 0.00 O ATOM 424 CB ILE A 27 38.150 -4.286 -1.883 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.025 -5.388 -2.939 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.055 -3.235 -2.092 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.795 -6.247 -2.643 1.00 0.00 C ATOM 0 H ILE A 27 39.044 -2.543 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 27 40.258 -4.505 -1.876 1.00 0.00 H new ATOM 0 HB ILE A 27 38.015 -4.696 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.942 -4.946 -3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.922 -6.008 -2.940 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.076 -3.710 -2.019 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.141 -2.463 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.167 -2.784 -3.078 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.709 -7.030 -3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.897 -6.701 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.902 -5.623 -2.664 1.00 0.00 H new ATOM 439 N LEU A 28 39.611 -1.702 -3.427 1.00 0.00 N ATOM 440 CA LEU A 28 39.996 -0.990 -4.649 1.00 0.00 C ATOM 441 C LEU A 28 41.496 -1.143 -4.917 1.00 0.00 C ATOM 442 O LEU A 28 41.929 -1.252 -6.065 1.00 0.00 O ATOM 443 CB LEU A 28 39.639 0.495 -4.541 1.00 0.00 C ATOM 444 CG LEU A 28 39.857 1.171 -5.896 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.745 0.753 -6.860 1.00 0.00 C ATOM 446 CD2 LEU A 28 39.831 2.690 -5.717 1.00 0.00 C ATOM 0 H LEU A 28 39.202 -1.120 -2.696 1.00 0.00 H new ATOM 0 HA LEU A 28 39.444 -1.428 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.601 0.609 -4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.255 0.974 -3.780 1.00 0.00 H new ATOM 0 HG LEU A 28 40.822 0.868 -6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 28 38.900 1.235 -7.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.762 -0.329 -6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 37.779 1.056 -6.455 1.00 0.00 H new ATOM 0 HD21 LEU A 28 39.986 3.173 -6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 38.865 2.992 -5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.623 2.989 -5.030 1.00 0.00 H new ATOM 458 N ALA A 29 42.287 -1.208 -3.846 1.00 0.00 N ATOM 459 CA ALA A 29 43.705 -1.527 -3.984 1.00 0.00 C ATOM 460 C ALA A 29 43.891 -2.908 -4.612 1.00 0.00 C ATOM 461 O ALA A 29 44.806 -3.124 -5.410 1.00 0.00 O ATOM 462 CB ALA A 29 44.381 -1.495 -2.613 1.00 0.00 C ATOM 0 H ALA A 29 41.975 -1.047 -2.888 1.00 0.00 H new ATOM 0 HA ALA A 29 44.162 -0.782 -4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.439 -1.734 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.277 -0.501 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.910 -2.228 -1.958 1.00 0.00 H new ATOM 468 N ALA A 30 42.997 -3.838 -4.275 1.00 0.00 N ATOM 469 CA ALA A 30 43.039 -5.163 -4.885 1.00 0.00 C ATOM 470 C ALA A 30 42.879 -5.064 -6.401 1.00 0.00 C ATOM 471 O ALA A 30 43.523 -5.801 -7.151 1.00 0.00 O ATOM 472 CB ALA A 30 41.924 -6.038 -4.311 1.00 0.00 C ATOM 0 H ALA A 30 42.249 -3.701 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 30 44.007 -5.612 -4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.963 -7.025 -4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.056 -6.135 -3.233 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.958 -5.578 -4.518 1.00 0.00 H new ATOM 478 N SER A 31 42.045 -4.129 -6.856 1.00 0.00 N ATOM 479 CA SER A 31 41.928 -3.883 -8.292 1.00 0.00 C ATOM 480 C SER A 31 43.279 -3.481 -8.883 1.00 0.00 C ATOM 481 O SER A 31 43.634 -3.894 -9.991 1.00 0.00 O ATOM 482 CB SER A 31 40.907 -2.775 -8.556 1.00 0.00 C ATOM 483 OG SER A 31 39.702 -3.077 -7.865 1.00 0.00 O ATOM 0 H SER A 31 41.454 -3.542 -6.267 1.00 0.00 H new ATOM 0 HA SER A 31 41.594 -4.805 -8.768 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.300 -1.814 -8.223 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.715 -2.688 -9.625 1.00 0.00 H new ATOM 0 HG SER A 31 39.044 -2.369 -8.029 1.00 0.00 H new ATOM 489 N ALA A 32 44.063 -2.718 -8.121 1.00 0.00 N ATOM 490 CA ALA A 32 45.413 -2.379 -8.561 1.00 0.00 C ATOM 491 C ALA A 32 46.248 -3.644 -8.749 1.00 0.00 C ATOM 492 O ALA A 32 47.042 -3.742 -9.688 1.00 0.00 O ATOM 493 CB ALA A 32 46.088 -1.474 -7.527 1.00 0.00 C ATOM 0 H ALA A 32 43.794 -2.331 -7.216 1.00 0.00 H new ATOM 0 HA ALA A 32 45.343 -1.855 -9.514 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.095 -1.226 -7.863 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.508 -0.558 -7.411 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.142 -1.993 -6.570 1.00 0.00 H new ATOM 499 N LEU A 33 46.055 -4.623 -7.863 1.00 0.00 N ATOM 500 CA LEU A 33 46.765 -5.891 -8.005 1.00 0.00 C ATOM 501 C LEU A 33 46.434 -6.558 -9.337 1.00 0.00 C ATOM 502 O LEU A 33 47.295 -7.193 -9.947 1.00 0.00 O ATOM 503 CB LEU A 33 46.404 -6.835 -6.856 1.00 0.00 C ATOM 504 CG LEU A 33 47.314 -8.064 -6.906 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.723 -7.673 -6.457 1.00 0.00 C ATOM 506 CD2 LEU A 33 46.762 -9.143 -5.971 1.00 0.00 C ATOM 0 H LEU A 33 45.429 -4.565 -7.060 1.00 0.00 H new ATOM 0 HA LEU A 33 47.834 -5.680 -7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.517 -6.323 -5.900 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.360 -7.138 -6.934 1.00 0.00 H new ATOM 0 HG LEU A 33 47.351 -8.449 -7.925 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.372 -8.548 -6.492 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.116 -6.903 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.687 -7.289 -5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.409 -10.020 -6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 33 46.726 -8.758 -4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.757 -9.421 -6.289 1.00 0.00 H new ATOM 518 N TRP A 34 45.194 -6.397 -9.805 1.00 0.00 N ATOM 519 CA TRP A 34 44.843 -6.884 -11.142 1.00 0.00 C ATOM 520 C TRP A 34 45.717 -6.229 -12.214 1.00 0.00 C ATOM 521 O TRP A 34 46.081 -6.861 -13.210 1.00 0.00 O ATOM 522 CB TRP A 34 43.369 -6.604 -11.444 1.00 0.00 C ATOM 523 CG TRP A 34 42.877 -7.279 -12.684 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.784 -8.618 -12.857 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.403 -6.674 -13.923 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.288 -8.873 -14.121 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.036 -7.709 -14.817 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.258 -5.343 -14.353 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.543 -7.430 -16.095 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.762 -5.060 -15.634 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.406 -6.099 -16.505 1.00 0.00 C ATOM 0 H TRP A 34 44.434 -5.946 -9.295 1.00 0.00 H new ATOM 0 HA TRP A 34 45.017 -7.960 -11.158 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.764 -6.930 -10.598 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.224 -5.528 -11.543 1.00 0.00 H new ATOM 0 HD1 TRP A 34 43.054 -9.366 -12.126 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.128 -9.809 -14.494 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.530 -4.533 -13.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.270 -8.235 -16.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.653 -4.034 -15.952 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.027 -5.873 -17.491 1.00 0.00 H new ATOM 542 N ALA A 35 46.112 -4.979 -11.975 1.00 0.00 N ATOM 543 CA ALA A 35 47.077 -4.325 -12.855 1.00 0.00 C ATOM 544 C ALA A 35 48.396 -5.096 -12.866 1.00 0.00 C ATOM 545 O ALA A 35 49.048 -5.218 -13.902 1.00 0.00 O ATOM 546 CB ALA A 35 47.324 -2.891 -12.385 1.00 0.00 C ATOM 0 H ALA A 35 45.786 -4.409 -11.195 1.00 0.00 H new ATOM 0 HA ALA A 35 46.669 -4.309 -13.866 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.045 -2.410 -13.047 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.387 -2.335 -12.405 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.717 -2.904 -11.368 1.00 0.00 H new ATOM 552 N ALA A 36 48.782 -5.613 -11.700 1.00 0.00 N ATOM 553 CA ALA A 36 49.935 -6.504 -11.608 1.00 0.00 C ATOM 554 C ALA A 36 49.735 -7.778 -12.432 1.00 0.00 C ATOM 555 O ALA A 36 50.697 -8.342 -12.952 1.00 0.00 O ATOM 556 CB ALA A 36 50.182 -6.879 -10.146 1.00 0.00 C ATOM 0 H ALA A 36 48.315 -5.431 -10.811 1.00 0.00 H new ATOM 0 HA ALA A 36 50.797 -5.973 -12.011 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.043 -7.544 -10.081 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.376 -5.976 -9.567 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.303 -7.384 -9.746 1.00 0.00 H new