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 105:sc= 0.298 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.294 USER MOD Single : A 10 A2G O3 : rot 114:sc= 0.333 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.311 USER MOD Single : A 13 A2G O3 : rot 103:sc= 0.327 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.306 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 28.739 21.716 0.762 1.00 0.00 C HETATM 2 O ACE A 0 28.729 20.565 1.202 1.00 0.00 O HETATM 3 CH3 ACE A 0 27.977 22.137 -0.481 1.00 0.00 C HETATM 0 H1 ACE A 0 27.260 22.916 -0.222 1.00 0.00 H new HETATM 0 H2 ACE A 0 28.676 22.520 -1.224 1.00 0.00 H new HETATM 0 H3 ACE A 0 27.447 21.278 -0.891 1.00 0.00 H new ATOM 7 N SER A 1 29.419 22.714 1.330 1.00 0.00 N ATOM 8 CA SER A 1 30.217 22.515 2.535 1.00 0.00 C ATOM 9 C SER A 1 30.443 23.829 3.274 1.00 0.00 C ATOM 10 O SER A 1 30.512 24.898 2.663 1.00 0.00 O ATOM 11 CB SER A 1 31.569 21.906 2.177 1.00 0.00 C ATOM 12 OG SER A 1 32.453 22.928 1.767 1.00 0.00 O ATOM 0 H SER A 1 29.431 23.669 0.972 1.00 0.00 H new ATOM 0 HA SER A 1 29.665 21.837 3.186 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.981 21.378 3.037 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.450 21.172 1.380 1.00 0.00 H new ATOM 17 N THR A 2 30.565 23.731 4.591 1.00 0.00 N ATOM 18 CA THR A 2 30.798 24.900 5.434 1.00 0.00 C ATOM 19 C THR A 2 32.295 25.052 5.755 1.00 0.00 C ATOM 20 O THR A 2 33.143 24.557 5.010 1.00 0.00 O ATOM 21 CB THR A 2 29.952 24.792 6.707 1.00 0.00 C ATOM 22 OG1 THR A 2 30.007 23.478 7.217 1.00 0.00 O ATOM 23 CG2 THR A 2 28.495 25.133 6.480 1.00 0.00 C ATOM 0 H THR A 2 30.506 22.850 5.102 1.00 0.00 H new ATOM 0 HA THR A 2 30.494 25.798 4.897 1.00 0.00 H new ATOM 0 HB THR A 2 30.373 25.512 7.409 1.00 0.00 H new ATOM 0 HG21 THR A 2 27.949 25.038 7.418 1.00 0.00 H new ATOM 0 HG22 THR A 2 28.414 26.157 6.115 1.00 0.00 H new ATOM 0 HG23 THR A 2 28.072 24.450 5.743 1.00 0.00 H new ATOM 30 N THR A 3 32.616 25.742 6.853 1.00 0.00 N ATOM 31 CA THR A 3 33.995 25.965 7.261 1.00 0.00 C ATOM 32 C THR A 3 34.394 24.990 8.358 1.00 0.00 C ATOM 33 O THR A 3 33.587 24.660 9.229 1.00 0.00 O ATOM 34 CB THR A 3 34.148 27.399 7.768 1.00 0.00 C ATOM 35 OG1 THR A 3 33.010 27.767 8.534 1.00 0.00 O ATOM 36 CG2 THR A 3 34.291 28.412 6.654 1.00 0.00 C ATOM 0 H THR A 3 31.926 26.158 7.478 1.00 0.00 H new ATOM 0 HA THR A 3 34.646 25.805 6.402 1.00 0.00 H new ATOM 0 HB THR A 3 35.060 27.409 8.366 1.00 0.00 H new ATOM 0 HG21 THR A 3 34.396 29.410 7.081 1.00 0.00 H new ATOM 0 HG22 THR A 3 35.174 28.177 6.060 1.00 0.00 H new ATOM 0 HG23 THR A 3 33.407 28.380 6.018 1.00 0.00 H new ATOM 43 N ALA A 4 35.640 24.531 8.314 1.00 0.00 N ATOM 44 CA ALA A 4 36.133 23.601 9.305 1.00 0.00 C ATOM 45 C ALA A 4 36.634 24.331 10.538 1.00 0.00 C ATOM 46 O ALA A 4 37.744 24.867 10.564 1.00 0.00 O ATOM 47 CB ALA A 4 37.224 22.715 8.732 1.00 0.00 C ATOM 0 H ALA A 4 36.321 24.792 7.601 1.00 0.00 H new ATOM 0 HA ALA A 4 35.299 22.964 9.600 1.00 0.00 H new ATOM 0 HB1 ALA A 4 37.575 22.026 9.501 1.00 0.00 H new ATOM 0 HB2 ALA A 4 36.827 22.148 7.890 1.00 0.00 H new ATOM 0 HB3 ALA A 4 38.055 23.334 8.393 1.00 0.00 H new ATOM 53 N VAL A 5 35.790 24.343 11.548 1.00 0.00 N ATOM 54 CA VAL A 5 36.096 24.999 12.816 1.00 0.00 C ATOM 55 C VAL A 5 36.755 24.032 13.804 1.00 0.00 C ATOM 56 O VAL A 5 37.629 24.484 14.574 1.00 0.00 O ATOM 57 CB VAL A 5 34.819 25.596 13.454 1.00 0.00 C ATOM 58 CG1 VAL A 5 33.870 24.500 13.919 1.00 0.00 C ATOM 59 CG2 VAL A 5 35.181 26.520 14.610 1.00 0.00 C ATOM 60 OXT VAL A 5 36.397 22.834 13.799 1.00 0.00 O ATOM 0 H VAL A 5 34.871 23.901 11.520 1.00 0.00 H new ATOM 0 HA VAL A 5 36.797 25.805 12.597 1.00 0.00 H new ATOM 0 HB VAL A 5 34.305 26.180 12.691 1.00 0.00 H new ATOM 0 HG11 VAL A 5 32.983 24.951 14.363 1.00 0.00 H new ATOM 0 HG12 VAL A 5 33.578 23.886 13.067 1.00 0.00 H new ATOM 0 HG13 VAL A 5 34.369 23.877 14.661 1.00 0.00 H new ATOM 0 HG21 VAL A 5 34.270 26.931 15.046 1.00 0.00 H new ATOM 0 HG22 VAL A 5 35.725 25.958 15.369 1.00 0.00 H new ATOM 0 HG23 VAL A 5 35.806 27.334 14.243 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 32.818 21.904 -0.289 1.00 0.00 O HETATM 72 C1 A2G A 7 33.426 22.530 0.820 1.00 0.00 C HETATM 73 C2 A2G A 7 34.175 23.808 0.414 1.00 0.00 C HETATM 74 N2 A2G A 7 34.310 24.617 1.618 1.00 0.00 N HETATM 75 C3 A2G A 7 33.450 24.670 -0.651 1.00 0.00 C HETATM 76 O3 A2G A 7 34.432 25.348 -1.397 1.00 0.00 O HETATM 77 C4 A2G A 7 32.563 23.861 -1.626 1.00 0.00 C HETATM 78 O4 A2G A 7 33.317 23.417 -2.795 1.00 0.00 O HETATM 79 C5 A2G A 7 31.850 22.706 -0.909 1.00 0.00 C HETATM 80 C6 A2G A 7 31.029 21.839 -1.869 1.00 0.00 C HETATM 81 C7 A2G A 7 35.528 24.778 2.180 1.00 0.00 C HETATM 82 O7 A2G A 7 36.572 24.291 1.762 1.00 0.00 O HETATM 83 C8 A2G A 7 35.495 25.658 3.433 1.00 0.00 C HETATM 0 HO4 A2G A 7 33.656 22.511 -2.640 1.00 0.00 H new HETATM 0 HO3 A2G A 7 34.529 24.921 -2.274 1.00 0.00 H new HETATM 0 HN2 A2G A 7 33.490 25.059 2.034 1.00 0.00 H new HETATM 0 H8B A2G A 7 35.116 26.647 3.173 1.00 0.00 H new HETATM 0 H8A A2G A 7 34.843 25.204 4.179 1.00 0.00 H new HETATM 0 H8 A2G A 7 36.502 25.750 3.839 1.00 0.00 H new HETATM 0 H5 A2G A 7 31.160 23.136 -0.183 1.00 0.00 H new HETATM 0 H4 A2G A 7 31.783 24.526 -1.996 1.00 0.00 H new HETATM 0 H3 A2G A 7 32.781 25.345 -0.116 1.00 0.00 H new HETATM 0 H2 A2G A 7 35.122 23.501 -0.029 1.00 0.00 H new HETATM 96 O A2G A 10 29.104 23.577 9.339 1.00 0.00 O HETATM 97 C1 A2G A 10 30.293 23.422 8.603 1.00 0.00 C HETATM 98 C2 A2G A 10 30.919 22.059 8.879 1.00 0.00 C HETATM 99 N2 A2G A 10 31.972 21.869 7.888 1.00 0.00 N HETATM 100 C3 A2G A 10 29.905 20.895 8.747 1.00 0.00 C HETATM 101 O3 A2G A 10 30.346 19.827 9.559 1.00 0.00 O HETATM 102 C4 A2G A 10 28.460 21.262 9.208 1.00 0.00 C HETATM 103 O4 A2G A 10 28.230 20.938 10.614 1.00 0.00 O HETATM 104 C5 A2G A 10 28.084 22.725 8.884 1.00 0.00 C HETATM 105 C6 A2G A 10 26.752 23.160 9.515 1.00 0.00 C HETATM 106 C7 A2G A 10 33.240 21.654 8.297 1.00 0.00 C HETATM 107 O7 A2G A 10 33.609 21.599 9.464 1.00 0.00 O HETATM 108 C8 A2G A 10 34.216 21.471 7.133 1.00 0.00 C HETATM 0 HO4 A2G A 10 28.402 21.730 11.165 1.00 0.00 H new HETATM 0 HO3 A2G A 10 29.713 19.693 10.295 1.00 0.00 H new HETATM 0 HN2 A2G A 10 31.752 21.898 6.893 1.00 0.00 H new HETATM 0 H8B A2G A 10 33.910 20.614 6.533 1.00 0.00 H new HETATM 0 H8A A2G A 10 34.214 22.367 6.512 1.00 0.00 H new HETATM 0 H8 A2G A 10 35.220 21.302 7.523 1.00 0.00 H new HETATM 0 H5 A2G A 10 27.966 22.791 7.802 1.00 0.00 H new HETATM 0 H4 A2G A 10 27.788 20.635 8.623 1.00 0.00 H new HETATM 0 H3 A2G A 10 29.860 20.640 7.688 1.00 0.00 H new HETATM 0 H2 A2G A 10 31.291 22.046 9.904 1.00 0.00 H new HETATM 121 O A2G A 13 33.538 29.707 9.677 1.00 0.00 O HETATM 122 C1 A2G A 13 33.320 28.322 9.804 1.00 0.00 C HETATM 123 C2 A2G A 13 32.130 28.074 10.727 1.00 0.00 C HETATM 124 N2 A2G A 13 31.791 26.659 10.695 1.00 0.00 N HETATM 125 C3 A2G A 13 30.880 28.881 10.322 1.00 0.00 C HETATM 126 O3 A2G A 13 30.054 28.995 11.454 1.00 0.00 O HETATM 127 C4 A2G A 13 31.188 30.301 9.771 1.00 0.00 C HETATM 128 O4 A2G A 13 31.133 31.302 10.832 1.00 0.00 O HETATM 129 C5 A2G A 13 32.514 30.361 8.962 1.00 0.00 C HETATM 130 C6 A2G A 13 32.960 31.801 8.684 1.00 0.00 C HETATM 131 C7 A2G A 13 31.581 26.009 11.861 1.00 0.00 C HETATM 132 O7 A2G A 13 31.658 26.514 12.975 1.00 0.00 O HETATM 133 C8 A2G A 13 31.221 24.535 11.672 1.00 0.00 C HETATM 0 HO4 A2G A 13 32.032 31.444 11.195 1.00 0.00 H new HETATM 0 HO3 A2G A 13 30.147 29.892 11.838 1.00 0.00 H new HETATM 0 HN2 A2G A 13 31.713 26.165 9.806 1.00 0.00 H new HETATM 0 H8B A2G A 13 30.308 24.456 11.082 1.00 0.00 H new HETATM 0 H8A A2G A 13 32.033 24.026 11.153 1.00 0.00 H new HETATM 0 H8 A2G A 13 31.065 24.071 12.646 1.00 0.00 H new HETATM 0 H5 A2G A 13 32.329 29.868 8.008 1.00 0.00 H new HETATM 0 H4 A2G A 13 30.401 30.542 9.056 1.00 0.00 H new HETATM 0 H3 A2G A 13 30.398 28.342 9.506 1.00 0.00 H new HETATM 0 H2 A2G A 13 32.426 28.396 11.725 1.00 0.00 H new