USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 7 A2G O3 : rot 101:sc= 0.445 USER MOD Single : A 7 A2G O4 : rot -150:sc= 0.341 USER MOD Single : A 10 A2G O3 : rot 105:sc= 0.364 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.312 USER MOD Single : A 13 A2G O3 : rot 114:sc= 0.35 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.321 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.711 26.999 -20.892 1.00 0.00 C HETATM 2 O ACE A 0 10.246 26.242 -21.704 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.243 27.375 -20.944 1.00 0.00 C HETATM 0 H1 ACE A 0 7.755 27.064 -20.021 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.148 28.455 -21.059 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.770 26.877 -21.790 1.00 0.00 H new ATOM 7 N SER A 1 10.366 27.571 -19.880 1.00 0.00 N ATOM 8 CA SER A 1 11.788 27.343 -19.651 1.00 0.00 C ATOM 9 C SER A 1 12.171 27.634 -18.205 1.00 0.00 C ATOM 10 O SER A 1 11.581 28.497 -17.551 1.00 0.00 O ATOM 11 CB SER A 1 12.617 28.238 -20.563 1.00 0.00 C ATOM 12 OG SER A 1 12.690 29.529 -20.000 1.00 0.00 O ATOM 0 H SER A 1 9.929 28.198 -19.205 1.00 0.00 H new ATOM 0 HA SER A 1 11.989 26.294 -19.868 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.618 27.825 -20.687 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.167 28.285 -21.554 1.00 0.00 H new ATOM 17 N THR A 2 13.172 26.911 -17.728 1.00 0.00 N ATOM 18 CA THR A 2 13.675 27.080 -16.370 1.00 0.00 C ATOM 19 C THR A 2 14.929 27.966 -16.363 1.00 0.00 C ATOM 20 O THR A 2 15.137 28.760 -17.283 1.00 0.00 O ATOM 21 CB THR A 2 13.951 25.705 -15.755 1.00 0.00 C ATOM 22 OG1 THR A 2 14.651 24.897 -16.673 1.00 0.00 O ATOM 23 CG2 THR A 2 12.695 24.966 -15.359 1.00 0.00 C ATOM 0 H THR A 2 13.658 26.194 -18.266 1.00 0.00 H new ATOM 0 HA THR A 2 12.922 27.584 -15.764 1.00 0.00 H new ATOM 0 HB THR A 2 14.537 25.893 -14.855 1.00 0.00 H new ATOM 0 HG21 THR A 2 12.961 24.000 -14.930 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.146 25.551 -14.622 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.070 24.813 -16.239 1.00 0.00 H new ATOM 30 N THR A 3 15.759 27.831 -15.328 1.00 0.00 N ATOM 31 CA THR A 3 16.979 28.612 -15.201 1.00 0.00 C ATOM 32 C THR A 3 18.182 27.793 -15.638 1.00 0.00 C ATOM 33 O THR A 3 18.215 26.576 -15.443 1.00 0.00 O ATOM 34 CB THR A 3 17.154 29.030 -13.748 1.00 0.00 C ATOM 35 OG1 THR A 3 16.861 27.927 -12.901 1.00 0.00 O ATOM 36 CG2 THR A 3 16.252 30.179 -13.347 1.00 0.00 C ATOM 0 H THR A 3 15.601 27.179 -14.560 1.00 0.00 H new ATOM 0 HA THR A 3 16.905 29.493 -15.838 1.00 0.00 H new ATOM 0 HB THR A 3 18.188 29.360 -13.642 1.00 0.00 H new ATOM 0 HG21 THR A 3 16.425 30.429 -12.300 1.00 0.00 H new ATOM 0 HG22 THR A 3 16.471 31.047 -13.969 1.00 0.00 H new ATOM 0 HG23 THR A 3 15.210 29.888 -13.483 1.00 0.00 H new ATOM 43 N ALA A 4 19.170 28.461 -16.218 1.00 0.00 N ATOM 44 CA ALA A 4 20.368 27.785 -16.665 1.00 0.00 C ATOM 45 C ALA A 4 21.370 27.649 -15.516 1.00 0.00 C ATOM 46 O ALA A 4 20.979 27.414 -14.370 1.00 0.00 O ATOM 47 CB ALA A 4 20.969 28.531 -17.855 1.00 0.00 C ATOM 0 H ALA A 4 19.161 29.467 -16.387 1.00 0.00 H new ATOM 0 HA ALA A 4 20.112 26.777 -16.992 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.871 28.018 -18.188 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.246 28.559 -18.670 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.220 29.549 -17.557 1.00 0.00 H new ATOM 53 N VAL A 5 22.654 27.789 -15.826 1.00 0.00 N ATOM 54 CA VAL A 5 23.709 27.684 -14.817 1.00 0.00 C ATOM 55 C VAL A 5 24.047 29.046 -14.209 1.00 0.00 C ATOM 56 O VAL A 5 23.991 30.056 -14.945 1.00 0.00 O ATOM 57 CB VAL A 5 24.999 27.057 -15.397 1.00 0.00 C ATOM 58 CG1 VAL A 5 24.781 25.591 -15.735 1.00 0.00 C ATOM 59 CG2 VAL A 5 25.474 27.825 -16.627 1.00 0.00 C ATOM 60 OXT VAL A 5 24.365 29.091 -13.002 1.00 0.00 O ATOM 0 H VAL A 5 22.993 27.976 -16.770 1.00 0.00 H new ATOM 0 HA VAL A 5 23.318 27.032 -14.036 1.00 0.00 H new ATOM 0 HB VAL A 5 25.776 27.122 -14.635 1.00 0.00 H new ATOM 0 HG11 VAL A 5 25.701 25.171 -16.141 1.00 0.00 H new ATOM 0 HG12 VAL A 5 24.501 25.047 -14.833 1.00 0.00 H new ATOM 0 HG13 VAL A 5 23.984 25.502 -16.474 1.00 0.00 H new ATOM 0 HG21 VAL A 5 26.382 27.364 -17.015 1.00 0.00 H new ATOM 0 HG22 VAL A 5 24.699 27.801 -17.393 1.00 0.00 H new ATOM 0 HG23 VAL A 5 25.681 28.859 -16.353 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 12.036 30.492 -22.007 1.00 0.00 O HETATM 72 C1 A2G A 7 12.929 30.569 -20.923 1.00 0.00 C HETATM 73 C2 A2G A 7 12.755 31.877 -20.144 1.00 0.00 C HETATM 74 N2 A2G A 7 13.321 31.651 -18.821 1.00 0.00 N HETATM 75 C3 A2G A 7 11.286 32.325 -19.947 1.00 0.00 C HETATM 76 O3 A2G A 7 11.279 33.734 -20.009 1.00 0.00 O HETATM 77 C4 A2G A 7 10.298 31.796 -21.019 1.00 0.00 C HETATM 78 O4 A2G A 7 10.053 32.793 -22.052 1.00 0.00 O HETATM 79 C5 A2G A 7 10.698 30.440 -21.607 1.00 0.00 C HETATM 80 C6 A2G A 7 9.847 30.079 -22.829 1.00 0.00 C HETATM 81 C7 A2G A 7 14.511 32.202 -18.496 1.00 0.00 C HETATM 82 O7 A2G A 7 15.192 32.904 -19.236 1.00 0.00 O HETATM 83 C8 A2G A 7 14.959 31.863 -17.068 1.00 0.00 C HETATM 0 HO4 A2G A 7 9.149 32.676 -22.412 1.00 0.00 H new HETATM 0 HO3 A2G A 7 10.970 34.021 -20.893 1.00 0.00 H new HETATM 0 HN2 A2G A 7 12.820 31.078 -18.142 1.00 0.00 H new HETATM 0 H8B A2G A 7 14.219 32.231 -16.357 1.00 0.00 H new HETATM 0 H8A A2G A 7 15.056 30.782 -16.964 1.00 0.00 H new HETATM 0 H8 A2G A 7 15.921 32.334 -16.867 1.00 0.00 H new HETATM 0 H5 A2G A 7 10.543 29.684 -20.837 1.00 0.00 H new HETATM 0 H4 A2G A 7 9.356 31.615 -20.500 1.00 0.00 H new HETATM 0 H3 A2G A 7 10.947 31.918 -18.994 1.00 0.00 H new HETATM 0 H2 A2G A 7 13.243 32.663 -20.720 1.00 0.00 H new HETATM 96 O A2G A 10 15.277 23.023 -15.477 1.00 0.00 O HETATM 97 C1 A2G A 10 15.739 24.205 -16.091 1.00 0.00 C HETATM 98 C2 A2G A 10 16.719 23.875 -17.210 1.00 0.00 C HETATM 99 N2 A2G A 10 16.926 25.086 -17.988 1.00 0.00 N HETATM 100 C3 A2G A 10 16.202 22.786 -18.172 1.00 0.00 C HETATM 101 O3 A2G A 10 17.337 22.150 -18.703 1.00 0.00 O HETATM 102 C4 A2G A 10 15.314 21.702 -17.490 1.00 0.00 C HETATM 103 O4 A2G A 10 16.098 20.546 -17.085 1.00 0.00 O HETATM 104 C5 A2G A 10 14.456 22.271 -16.333 1.00 0.00 C HETATM 105 C6 A2G A 10 13.721 21.195 -15.513 1.00 0.00 C HETATM 106 C7 A2G A 10 18.183 25.493 -18.254 1.00 0.00 C HETATM 107 O7 A2G A 10 19.206 24.926 -17.886 1.00 0.00 O HETATM 108 C8 A2G A 10 18.228 26.772 -19.091 1.00 0.00 C HETATM 0 HO4 A2G A 10 16.369 20.646 -16.149 1.00 0.00 H new HETATM 0 HO3 A2G A 10 17.449 21.273 -18.280 1.00 0.00 H new HETATM 0 HN2 A2G A 10 16.128 25.622 -18.329 1.00 0.00 H new HETATM 0 H8B A2G A 10 17.725 26.602 -20.043 1.00 0.00 H new HETATM 0 H8A A2G A 10 17.725 27.576 -18.554 1.00 0.00 H new HETATM 0 H8 A2G A 10 19.266 27.051 -19.273 1.00 0.00 H new HETATM 0 H5 A2G A 10 13.686 22.890 -16.793 1.00 0.00 H new HETATM 0 H4 A2G A 10 14.604 21.359 -18.242 1.00 0.00 H new HETATM 0 H3 A2G A 10 15.574 23.270 -18.920 1.00 0.00 H new HETATM 0 H2 A2G A 10 17.632 23.500 -16.747 1.00 0.00 H new HETATM 121 O A2G A 13 17.574 28.600 -10.814 1.00 0.00 O HETATM 122 C1 A2G A 13 17.821 27.715 -11.877 1.00 0.00 C HETATM 123 C2 A2G A 13 17.696 26.264 -11.393 1.00 0.00 C HETATM 124 N2 A2G A 13 17.660 25.390 -12.563 1.00 0.00 N HETATM 125 C3 A2G A 13 16.418 26.002 -10.552 1.00 0.00 C HETATM 126 O3 A2G A 13 16.689 24.940 -9.670 1.00 0.00 O HETATM 127 C4 A2G A 13 15.933 27.225 -9.712 1.00 0.00 C HETATM 128 O4 A2G A 13 16.442 27.191 -8.343 1.00 0.00 O HETATM 129 C5 A2G A 13 16.230 28.573 -10.404 1.00 0.00 C HETATM 130 C6 A2G A 13 15.953 29.798 -9.523 1.00 0.00 C HETATM 131 C7 A2G A 13 18.466 24.304 -12.606 1.00 0.00 C HETATM 132 O7 A2G A 13 19.255 23.973 -11.730 1.00 0.00 O HETATM 133 C8 A2G A 13 18.302 23.483 -13.890 1.00 0.00 C HETATM 0 HO4 A2G A 13 17.267 27.717 -8.288 1.00 0.00 H new HETATM 0 HO3 A2G A 13 16.680 25.270 -8.747 1.00 0.00 H new HETATM 0 HN2 A2G A 13 17.033 25.597 -13.341 1.00 0.00 H new HETATM 0 H8B A2G A 13 17.273 23.133 -13.969 1.00 0.00 H new HETATM 0 H8A A2G A 13 18.541 24.105 -14.753 1.00 0.00 H new HETATM 0 H8 A2G A 13 18.976 22.626 -13.863 1.00 0.00 H new HETATM 0 H5 A2G A 13 15.551 28.637 -11.254 1.00 0.00 H new HETATM 0 H4 A2G A 13 14.848 27.141 -9.649 1.00 0.00 H new HETATM 0 H3 A2G A 13 15.619 25.778 -11.258 1.00 0.00 H new HETATM 0 H2 A2G A 13 18.554 26.064 -10.750 1.00 0.00 H new