USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 3 THR OG1 : rot 180:sc= -0.289 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00248 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.68! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.543 40.591 153.504 1.00 0.00 C HETATM 2 O ACE A 1 -29.608 40.001 153.687 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.309 39.841 153.012 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.981 40.264 152.062 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.509 39.935 153.747 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.554 38.788 152.875 1.00 0.00 H new ATOM 7 N PRO A 2 -28.413 41.871 153.718 1.00 0.00 N ATOM 8 CA PRO A 2 -29.527 42.730 154.199 1.00 0.00 C ATOM 9 C PRO A 2 -30.832 42.442 153.459 1.00 0.00 C ATOM 10 O PRO A 2 -31.907 42.855 153.893 1.00 0.00 O ATOM 11 CB PRO A 2 -29.051 44.166 153.926 1.00 0.00 C ATOM 12 CG PRO A 2 -27.692 44.065 153.299 1.00 0.00 C ATOM 13 CD PRO A 2 -27.186 42.642 153.524 1.00 0.00 C ATOM 0 HA PRO A 2 -29.746 42.551 155.252 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.744 44.683 153.263 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.007 44.740 154.851 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.744 44.289 152.234 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.010 44.789 153.744 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.615 42.279 152.670 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.532 42.581 154.394 1.00 0.00 H new ATOM 21 N THR A 3 -30.727 41.732 152.341 1.00 0.00 N ATOM 22 CA THR A 3 -31.905 41.395 151.549 1.00 0.00 C ATOM 23 C THR A 3 -32.453 40.033 151.958 1.00 0.00 C ATOM 24 O THR A 3 -33.610 39.914 152.361 1.00 0.00 O ATOM 25 CB THR A 3 -31.546 41.377 150.061 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.582 40.362 149.821 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.971 42.735 149.656 1.00 0.00 C ATOM 0 H THR A 3 -29.846 41.381 151.965 1.00 0.00 H new ATOM 0 HA THR A 3 -32.670 42.151 151.729 1.00 0.00 H new ATOM 0 HB THR A 3 -32.442 41.175 149.473 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.352 40.348 148.868 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.716 42.721 148.596 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.711 43.513 149.840 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.075 42.940 150.242 1.00 0.00 H new ATOM 35 N THR A 4 -31.616 39.006 151.851 1.00 0.00 N ATOM 36 CA THR A 4 -32.027 37.655 152.214 1.00 0.00 C ATOM 37 C THR A 4 -31.753 37.388 153.690 1.00 0.00 C ATOM 38 O THR A 4 -31.232 36.334 154.053 1.00 0.00 O ATOM 39 CB THR A 4 -31.275 36.632 151.359 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.877 36.845 151.492 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.681 36.791 149.894 1.00 0.00 C ATOM 0 H THR A 4 -30.655 39.083 151.518 1.00 0.00 H new ATOM 0 HA THR A 4 -33.098 37.562 152.034 1.00 0.00 H new ATOM 0 HB THR A 4 -31.523 35.625 151.693 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.393 36.190 150.947 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.145 36.062 149.287 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.754 36.627 149.794 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.434 37.797 149.555 1.00 0.00 H new ATOM 49 N THR A 5 -32.107 38.351 154.536 1.00 0.00 N ATOM 50 CA THR A 5 -31.892 38.208 155.971 1.00 0.00 C ATOM 51 C THR A 5 -30.437 37.858 156.264 1.00 0.00 C ATOM 52 O THR A 5 -29.679 37.504 155.361 1.00 0.00 O ATOM 53 CB THR A 5 -32.806 37.115 156.531 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.321 36.338 155.459 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.961 37.757 157.300 1.00 0.00 C ATOM 0 H THR A 5 -32.540 39.231 154.256 1.00 0.00 H new ATOM 0 HA THR A 5 -32.128 39.158 156.450 1.00 0.00 H new ATOM 0 HB THR A 5 -32.237 36.474 157.205 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.905 35.636 155.815 1.00 0.00 H new ATOM 0 HG21 THR A 5 -34.611 36.978 157.698 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.564 38.353 158.122 1.00 0.00 H new ATOM 0 HG23 THR A 5 -34.533 38.398 156.629 1.00 0.00 H new ATOM 63 N PRO A 6 -30.043 37.950 157.505 1.00 0.00 N ATOM 64 CA PRO A 6 -28.657 37.634 157.941 1.00 0.00 C ATOM 65 C PRO A 6 -28.401 36.130 157.987 1.00 0.00 C ATOM 66 O PRO A 6 -29.308 35.344 158.256 1.00 0.00 O ATOM 67 CB PRO A 6 -28.546 38.250 159.345 1.00 0.00 C ATOM 68 CG PRO A 6 -29.869 38.891 159.648 1.00 0.00 C ATOM 69 CD PRO A 6 -30.879 38.367 158.630 1.00 0.00 C ATOM 0 HA PRO A 6 -27.917 38.032 157.246 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.310 37.485 160.084 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.743 38.987 159.381 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -30.188 38.651 160.662 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -29.792 39.977 159.587 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -31.458 37.535 159.030 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -31.591 39.139 158.337 1.00 0.00 H new ATOM 77 N LEU A 7 -27.159 35.738 157.722 1.00 0.00 N ATOM 78 CA LEU A 7 -26.795 34.326 157.736 1.00 0.00 C ATOM 79 C LEU A 7 -25.463 34.124 158.452 1.00 0.00 C ATOM 80 O LEU A 7 -24.800 33.102 158.273 1.00 0.00 O ATOM 81 CB LEU A 7 -26.692 33.799 156.304 1.00 0.00 C ATOM 82 CG LEU A 7 -28.018 34.029 155.578 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.934 35.315 154.754 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.301 32.847 154.649 1.00 0.00 C ATOM 0 H LEU A 7 -26.393 36.373 157.497 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.569 33.775 158.270 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.884 34.306 155.776 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.450 32.736 156.313 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.821 34.119 156.309 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.880 35.478 154.237 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.732 36.158 155.415 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.131 35.227 154.022 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.246 33.010 154.131 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.497 32.758 153.918 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.362 31.930 155.235 1.00 0.00 H new ATOM 96 N LYS A 8 -25.077 35.103 159.262 1.00 0.00 N ATOM 97 CA LYS A 8 -23.822 35.021 160.001 1.00 0.00 C ATOM 98 C LYS A 8 -23.881 35.887 161.255 1.00 0.00 C ATOM 99 O LYS A 8 -24.960 36.122 161.799 1.00 0.00 O ATOM 100 CB LYS A 8 -22.664 35.482 159.114 1.00 0.00 C ATOM 101 CG LYS A 8 -22.992 36.850 158.515 1.00 0.00 C ATOM 102 CD LYS A 8 -23.173 36.715 157.001 1.00 0.00 C ATOM 103 CE LYS A 8 -21.828 36.388 156.353 1.00 0.00 C ATOM 104 NZ LYS A 8 -21.968 35.172 155.502 1.00 0.00 N ATOM 0 H LYS A 8 -25.610 35.957 159.423 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.663 33.984 160.297 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.746 35.540 159.698 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.491 34.757 158.319 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.901 37.248 158.966 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.191 37.556 158.735 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -23.896 35.930 156.779 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.572 37.641 156.588 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -21.489 37.230 155.750 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.073 36.222 157.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -21.053 34.950 155.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.273 34.370 156.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -22.676 35.347 154.761 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.778 36.379 161.749 1.00 0.00 N TER 121 NH2 A 9