USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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 67:sc= 0.575 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.654 (180deg=-1.56!) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0529 USER MOD Single : A 10 A2G O4 : rot 141:sc= 0.678 USER MOD Single : A 10 A2G O6 : rot 29:sc= 0.978 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0514 USER MOD Single : A 11 A2G O4 : rot 92:sc= 0.0814 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.702 -6.814 -36.046 1.00 0.00 C HETATM 2 O ACE A 1 -27.624 -6.481 -34.863 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.003 -7.363 -36.621 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.342 -6.720 -37.433 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.836 -8.371 -37.002 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.763 -7.392 -35.840 1.00 0.00 H new ATOM 7 N PRO A 2 -26.688 -6.716 -36.861 1.00 0.00 N ATOM 8 CA PRO A 2 -25.357 -6.200 -36.443 1.00 0.00 C ATOM 9 C PRO A 2 -25.475 -4.942 -35.586 1.00 0.00 C ATOM 10 O PRO A 2 -26.158 -3.988 -35.959 1.00 0.00 O ATOM 11 CB PRO A 2 -24.631 -5.895 -37.762 1.00 0.00 C ATOM 12 CG PRO A 2 -25.575 -6.245 -38.874 1.00 0.00 C ATOM 13 CD PRO A 2 -26.699 -7.088 -38.275 1.00 0.00 C ATOM 0 HA PRO A 2 -24.823 -6.922 -35.825 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.349 -4.843 -37.813 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.712 -6.476 -37.839 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.977 -5.342 -39.334 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.056 -6.798 -39.657 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.659 -6.866 -38.741 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.517 -8.154 -38.411 1.00 0.00 H new ATOM 21 N THR A 3 -24.807 -4.948 -34.438 1.00 0.00 N ATOM 22 CA THR A 3 -24.844 -3.802 -33.537 1.00 0.00 C ATOM 23 C THR A 3 -23.530 -3.679 -32.772 1.00 0.00 C ATOM 24 O THR A 3 -23.241 -4.479 -31.882 1.00 0.00 O ATOM 25 CB THR A 3 -26.001 -3.954 -32.547 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.177 -4.329 -33.250 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.236 -2.627 -31.826 1.00 0.00 C ATOM 0 H THR A 3 -24.237 -5.728 -34.111 1.00 0.00 H new ATOM 0 HA THR A 3 -24.990 -2.900 -34.132 1.00 0.00 H new ATOM 0 HB THR A 3 -25.754 -4.723 -31.815 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.067 -5.233 -33.612 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.060 -2.737 -31.121 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.333 -2.341 -31.287 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.483 -1.855 -32.555 1.00 0.00 H new ATOM 35 N THR A 4 -22.739 -2.672 -33.125 1.00 0.00 N ATOM 36 CA THR A 4 -21.457 -2.453 -32.465 1.00 0.00 C ATOM 37 C THR A 4 -21.229 -0.965 -32.217 1.00 0.00 C ATOM 38 O THR A 4 -21.971 -0.121 -32.720 1.00 0.00 O ATOM 39 CB THR A 4 -20.322 -3.009 -33.330 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.330 -2.336 -34.569 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.541 -4.502 -33.575 1.00 0.00 C ATOM 0 H THR A 4 -22.960 -1.999 -33.859 1.00 0.00 H new ATOM 0 HA THR A 4 -21.470 -2.971 -31.506 1.00 0.00 H new ATOM 0 HB THR A 4 -19.369 -2.863 -32.822 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.731 -4.892 -34.191 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.558 -5.029 -32.621 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.491 -4.651 -34.088 1.00 0.00 H new ATOM 48 N THR A 5 -20.198 -0.651 -31.439 1.00 0.00 N ATOM 49 CA THR A 5 -19.884 0.739 -31.128 1.00 0.00 C ATOM 50 C THR A 5 -18.805 1.266 -32.067 1.00 0.00 C ATOM 51 O THR A 5 -18.011 0.499 -32.613 1.00 0.00 O ATOM 52 CB THR A 5 -19.405 0.855 -29.680 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.911 -0.401 -29.266 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.575 1.247 -28.776 1.00 0.00 C ATOM 0 H THR A 5 -19.570 -1.334 -31.015 1.00 0.00 H new ATOM 0 HA THR A 5 -20.787 1.335 -31.260 1.00 0.00 H new ATOM 0 HB THR A 5 -18.626 1.614 -29.613 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.228 1.328 -27.746 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.979 2.206 -29.099 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.353 0.486 -28.838 1.00 0.00 H new ATOM 61 N PRO A 6 -18.765 2.557 -32.260 1.00 0.00 N ATOM 62 CA PRO A 6 -17.782 3.213 -33.161 1.00 0.00 C ATOM 63 C PRO A 6 -16.372 2.660 -32.969 1.00 0.00 C ATOM 64 O PRO A 6 -15.920 2.465 -31.840 1.00 0.00 O ATOM 65 CB PRO A 6 -17.841 4.700 -32.778 1.00 0.00 C ATOM 66 CG PRO A 6 -18.851 4.829 -31.675 1.00 0.00 C ATOM 67 CD PRO A 6 -19.657 3.533 -31.637 1.00 0.00 C ATOM 0 HA PRO A 6 -18.021 3.038 -34.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.863 5.053 -32.449 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.127 5.308 -33.636 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.355 5.000 -30.719 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.505 5.682 -31.852 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.912 3.249 -30.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.594 3.627 -32.185 1.00 0.00 H new ATOM 75 N LEU A 7 -15.682 2.409 -34.077 1.00 0.00 N ATOM 76 CA LEU A 7 -14.323 1.885 -34.018 1.00 0.00 C ATOM 77 C LEU A 7 -13.366 2.937 -33.468 1.00 0.00 C ATOM 78 O LEU A 7 -12.148 2.807 -33.592 1.00 0.00 O ATOM 79 CB LEU A 7 -13.868 1.456 -35.414 1.00 0.00 C ATOM 80 CG LEU A 7 -13.925 2.656 -36.360 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.503 3.069 -36.746 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.704 2.273 -37.620 1.00 0.00 C ATOM 0 H LEU A 7 -16.039 2.559 -35.021 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.315 1.022 -33.353 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.853 1.061 -35.372 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.507 0.655 -35.786 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.423 3.489 -35.863 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.543 3.924 -37.420 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.947 3.340 -35.849 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.005 2.237 -37.244 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.746 3.127 -38.296 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.205 1.441 -38.117 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.717 1.977 -37.346 1.00 0.00 H new ATOM 94 N LYS A 8 -13.925 3.979 -32.860 1.00 0.00 N ATOM 95 CA LYS A 8 -13.109 5.049 -32.296 1.00 0.00 C ATOM 96 C LYS A 8 -12.603 5.973 -33.398 1.00 0.00 C ATOM 97 O LYS A 8 -11.479 6.470 -33.324 1.00 0.00 O ATOM 98 CB LYS A 8 -11.921 4.455 -31.537 1.00 0.00 C ATOM 99 CG LYS A 8 -11.543 5.379 -30.377 1.00 0.00 C ATOM 100 CD LYS A 8 -10.085 5.136 -29.985 1.00 0.00 C ATOM 101 CE LYS A 8 -9.847 5.646 -28.562 1.00 0.00 C ATOM 102 NZ LYS A 8 -10.836 6.714 -28.246 1.00 0.00 N ATOM 0 H LYS A 8 -14.931 4.105 -32.746 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.725 5.628 -31.608 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.176 3.465 -31.159 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.072 4.331 -32.209 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.684 6.420 -30.667 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.196 5.194 -29.524 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.854 4.073 -30.045 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.420 5.647 -30.682 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.941 4.826 -27.850 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.833 6.035 -28.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.519 7.244 -27.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.918 7.362 -29.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.763 6.283 -28.053 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.369 6.235 -34.422 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.129 -2.759 -35.219 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.078 -1.771 -34.885 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.259 -0.853 -36.095 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.230 0.191 -35.794 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.733 -1.685 -37.289 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.779 -0.865 -38.448 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.762 -2.843 -37.521 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.503 -2.330 -37.933 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.591 -3.633 -36.223 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.554 -4.740 -36.424 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.249 -4.183 -36.363 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.894 1.476 -35.837 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.764 1.863 -36.130 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.973 2.468 -35.414 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.785 -2.846 -37.510 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.965 -1.001 -38.977 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.185 -0.069 -35.546 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.840 2.362 -36.066 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.267 2.268 -34.384 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.584 3.483 -35.490 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.708 -5.227 -37.387 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.546 -4.075 -35.937 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.158 -3.499 -38.296 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.728 -2.081 -37.085 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.308 -0.379 -36.336 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.256 -3.396 -35.779 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.670 -5.506 -35.657 1.00 0.00 H new HETATM 148 O A2G A 11 -18.486 -0.373 -26.972 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.926 -0.290 -28.263 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.938 -1.445 -28.432 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.329 -1.395 -29.756 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.680 -2.771 -28.245 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.749 -3.842 -28.270 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.409 -2.761 -26.899 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.457 -2.743 -25.845 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.294 -1.516 -26.807 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.956 -1.456 -25.429 1.00 0.00 C HETATM 158 O6 A2G A 11 -21.223 -0.822 -25.540 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.013 -1.275 -29.903 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.237 -1.199 -28.949 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.500 -1.199 -31.336 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.271 -1.816 -25.588 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.493 -4.074 -27.353 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -16.923 -1.453 -30.583 1.00 0.00 H new HETATM 0 H8B A2G A 11 -14.780 -2.106 -31.871 1.00 0.00 H new HETATM 0 H8A A2G A 11 -14.938 -0.334 -31.834 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.414 -1.103 -31.329 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.322 -0.907 -24.733 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.062 -1.555 -27.580 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.028 -3.654 -26.815 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.403 -2.900 -29.050 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.149 -1.360 -27.685 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.648 -0.785 -24.658 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.075 -2.462 -25.027 1.00 0.00 H new