USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0574 USER MOD Single : A 10 A2G O4 : rot 174:sc= 0.921 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.399! USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0475 USER MOD Single : A 11 A2G O4 : rot 87:sc= -0.0304 USER MOD Single : A 11 A2G O6 : rot 180:sc= -0.0254 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -23.991 -7.444 -37.797 1.00 0.00 C HETATM 2 O ACE A 1 -24.479 -6.342 -38.046 1.00 0.00 O HETATM 3 CH3 ACE A 1 -23.455 -8.334 -38.914 1.00 0.00 C HETATM 0 H1 ACE A 1 -22.395 -8.528 -38.748 1.00 0.00 H new HETATM 0 H2 ACE A 1 -24.000 -9.278 -38.921 1.00 0.00 H new HETATM 0 H3 ACE A 1 -23.586 -7.833 -39.873 1.00 0.00 H new ATOM 7 N PRO A 2 -23.906 -7.906 -36.580 1.00 0.00 N ATOM 8 CA PRO A 2 -24.388 -7.151 -35.391 1.00 0.00 C ATOM 9 C PRO A 2 -23.967 -5.685 -35.436 1.00 0.00 C ATOM 10 O PRO A 2 -23.137 -5.291 -36.255 1.00 0.00 O ATOM 11 CB PRO A 2 -23.742 -7.867 -34.194 1.00 0.00 C ATOM 12 CG PRO A 2 -22.919 -8.993 -34.748 1.00 0.00 C ATOM 13 CD PRO A 2 -23.342 -9.200 -36.201 1.00 0.00 C ATOM 0 HA PRO A 2 -25.477 -7.138 -35.338 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.119 -7.178 -33.623 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.505 -8.245 -33.513 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -21.857 -8.757 -34.688 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -23.076 -9.903 -34.170 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -22.494 -9.468 -36.831 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.076 -10.001 -36.295 1.00 0.00 H new ATOM 21 N THR A 3 -24.548 -4.881 -34.551 1.00 0.00 N ATOM 22 CA THR A 3 -24.226 -3.460 -34.498 1.00 0.00 C ATOM 23 C THR A 3 -23.081 -3.205 -33.523 1.00 0.00 C ATOM 24 O THR A 3 -22.754 -4.058 -32.698 1.00 0.00 O ATOM 25 CB THR A 3 -25.456 -2.660 -34.065 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.916 -3.146 -32.811 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.562 -2.814 -35.110 1.00 0.00 C ATOM 0 H THR A 3 -25.239 -5.186 -33.866 1.00 0.00 H new ATOM 0 HA THR A 3 -23.918 -3.140 -35.493 1.00 0.00 H new ATOM 0 HB THR A 3 -25.191 -1.607 -33.973 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.703 -2.634 -32.530 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.437 -2.243 -34.800 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.208 -2.442 -36.072 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.830 -3.866 -35.204 1.00 0.00 H new ATOM 35 N THR A 4 -22.476 -2.026 -33.623 1.00 0.00 N ATOM 36 CA THR A 4 -21.369 -1.670 -32.744 1.00 0.00 C ATOM 37 C THR A 4 -21.490 -0.218 -32.289 1.00 0.00 C ATOM 38 O THR A 4 -22.338 0.527 -32.781 1.00 0.00 O ATOM 39 CB THR A 4 -20.038 -1.870 -33.472 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.043 -1.083 -34.644 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.876 -3.338 -33.865 1.00 0.00 C ATOM 0 H THR A 4 -22.731 -1.306 -34.299 1.00 0.00 H new ATOM 0 HA THR A 4 -21.404 -2.317 -31.868 1.00 0.00 H new ATOM 0 HB THR A 4 -19.217 -1.578 -32.817 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.926 -3.473 -34.383 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.892 -3.958 -32.969 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.694 -3.631 -34.524 1.00 0.00 H new ATOM 48 N THR A 5 -20.637 0.176 -31.350 1.00 0.00 N ATOM 49 CA THR A 5 -20.660 1.540 -30.835 1.00 0.00 C ATOM 50 C THR A 5 -19.643 2.407 -31.568 1.00 0.00 C ATOM 51 O THR A 5 -18.644 1.908 -32.088 1.00 0.00 O ATOM 52 CB THR A 5 -20.349 1.538 -29.336 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.581 0.392 -29.037 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.650 1.484 -28.535 1.00 0.00 C ATOM 0 H THR A 5 -19.926 -0.425 -30.932 1.00 0.00 H new ATOM 0 HA THR A 5 -21.655 1.953 -30.998 1.00 0.00 H new ATOM 0 HB THR A 5 -19.802 2.444 -29.075 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.421 1.483 -27.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.261 2.354 -28.774 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.197 0.576 -28.790 1.00 0.00 H new ATOM 61 N PRO A 6 -19.880 3.689 -31.615 1.00 0.00 N ATOM 62 CA PRO A 6 -18.982 4.656 -32.302 1.00 0.00 C ATOM 63 C PRO A 6 -17.512 4.397 -31.984 1.00 0.00 C ATOM 64 O PRO A 6 -16.914 5.089 -31.159 1.00 0.00 O ATOM 65 CB PRO A 6 -19.421 6.031 -31.773 1.00 0.00 C ATOM 66 CG PRO A 6 -20.544 5.791 -30.806 1.00 0.00 C ATOM 67 CD PRO A 6 -21.032 4.360 -31.015 1.00 0.00 C ATOM 0 HA PRO A 6 -19.061 4.576 -33.386 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.591 6.538 -31.282 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.747 6.673 -32.591 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.204 5.934 -29.780 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.354 6.501 -30.975 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.322 3.894 -30.073 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.903 4.325 -31.670 1.00 0.00 H new ATOM 75 N LEU A 7 -16.936 3.397 -32.643 1.00 0.00 N ATOM 76 CA LEU A 7 -15.535 3.057 -32.422 1.00 0.00 C ATOM 77 C LEU A 7 -15.071 2.017 -33.437 1.00 0.00 C ATOM 78 O LEU A 7 -15.681 1.850 -34.493 1.00 0.00 O ATOM 79 CB LEU A 7 -15.347 2.511 -31.006 1.00 0.00 C ATOM 80 CG LEU A 7 -13.974 2.925 -30.477 1.00 0.00 C ATOM 81 CD1 LEU A 7 -14.077 4.295 -29.803 1.00 0.00 C ATOM 82 CD2 LEU A 7 -13.487 1.892 -29.458 1.00 0.00 C ATOM 0 H LEU A 7 -17.413 2.812 -33.329 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.937 3.960 -32.544 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.131 2.892 -30.351 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.435 1.425 -31.009 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.268 2.980 -31.306 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.098 4.590 -29.426 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.424 5.032 -30.528 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.783 4.241 -28.975 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.508 2.187 -29.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.194 1.837 -28.630 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.412 0.916 -29.937 1.00 0.00 H new ATOM 94 N LYS A 8 -13.987 1.321 -33.109 1.00 0.00 N ATOM 95 CA LYS A 8 -13.449 0.300 -34.000 1.00 0.00 C ATOM 96 C LYS A 8 -12.545 -0.659 -33.233 1.00 0.00 C ATOM 97 O LYS A 8 -12.255 -0.435 -32.057 1.00 0.00 O ATOM 98 CB LYS A 8 -12.655 0.958 -35.131 1.00 0.00 C ATOM 99 CG LYS A 8 -12.675 0.053 -36.364 1.00 0.00 C ATOM 100 CD LYS A 8 -11.414 0.295 -37.196 1.00 0.00 C ATOM 101 CE LYS A 8 -11.573 -0.363 -38.568 1.00 0.00 C ATOM 102 NZ LYS A 8 -10.326 -0.169 -39.359 1.00 0.00 N ATOM 0 H LYS A 8 -13.468 1.444 -32.240 1.00 0.00 H new ATOM 0 HA LYS A 8 -14.282 -0.263 -34.421 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.085 1.930 -35.373 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.627 1.134 -34.813 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.728 -0.992 -36.060 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.563 0.256 -36.963 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.242 1.365 -37.312 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.543 -0.114 -36.683 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.781 -1.427 -38.451 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.422 0.071 -39.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.434 -0.616 -40.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.147 0.848 -39.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.525 -0.603 -38.857 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.078 -1.721 -33.831 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -17.737 -0.912 -34.961 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.936 -0.212 -34.714 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.167 0.764 -35.869 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.398 1.516 -35.652 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.255 -0.022 -37.179 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.340 0.884 -38.270 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.007 -0.893 -37.336 1.00 0.00 C HETATM 127 O4 A2G A 10 -16.868 -0.062 -37.505 1.00 0.00 O HETATM 128 C5 A2G A 10 -17.828 -1.757 -36.086 1.00 0.00 C HETATM 129 C6 A2G A 10 -16.534 -2.565 -36.199 1.00 0.00 C HETATM 130 O6 A2G A 10 -15.468 -1.703 -36.571 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.389 2.843 -35.595 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.364 3.514 -35.719 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.726 3.512 -35.293 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.059 -0.614 -37.514 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.438 1.096 -38.590 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.280 1.015 -35.542 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.447 3.249 -36.067 1.00 0.00 H new HETATM 0 H8A A2G A 10 -22.093 3.172 -34.324 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.595 4.594 -35.272 1.00 0.00 H new HETATM 0 H6 A2G A 10 -16.651 -3.357 -36.939 1.00 0.00 H new HETATM 0 H5 A2G A 10 -18.675 -2.436 -35.987 1.00 0.00 H new HETATM 0 H4 A2G A 10 -18.120 -1.536 -38.209 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.141 -0.656 -37.163 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.337 1.468 -35.922 1.00 0.00 H new HETATM 0 H15 A2G A 10 -14.639 -2.220 -36.642 1.00 0.00 H new HETATM 0 H14 A2G A 10 -16.310 -3.048 -35.248 1.00 0.00 H new HETATM 148 O A2G A 11 -18.914 0.887 -26.856 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.494 0.677 -28.187 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.545 -0.522 -28.205 1.00 0.00 C HETATM 151 N2 A2G A 11 -17.079 -0.774 -29.563 1.00 0.00 N HETATM 152 C3 A2G A 11 -18.279 -1.751 -27.664 1.00 0.00 C HETATM 153 O3 A2G A 11 -17.369 -2.836 -27.556 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.859 -1.433 -26.285 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.800 -1.227 -25.362 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.714 -0.167 -26.371 1.00 0.00 C HETATM 157 C6 A2G A 11 -20.225 0.206 -24.978 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.827 1.491 -25.023 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.782 -0.821 -29.846 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.904 -0.660 -28.999 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.420 -1.167 -31.287 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.522 -0.288 -25.387 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -17.031 -2.889 -26.638 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.760 -0.917 -30.309 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.818 -2.151 -31.536 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.847 -0.422 -31.958 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.336 -1.176 -31.398 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.401 0.203 -24.264 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.560 -0.342 -27.036 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.476 -2.266 -25.950 1.00 0.00 H new HETATM 0 H3 A2G A 11 -19.087 -2.020 -28.344 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.680 -0.309 -27.577 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.156 1.730 -24.131 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.948 -0.534 -24.634 1.00 0.00 H new