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 109:sc= 0.272 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.277 USER MOD Single : A 10 A2G O3 : rot 112:sc= 0.345 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.347 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.339 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.281 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -16.460 -8.481 -31.192 1.00 0.00 C HETATM 2 O ACE A 0 -16.555 -8.835 -30.016 1.00 0.00 O HETATM 3 CH3 ACE A 0 -15.856 -9.350 -32.278 1.00 0.00 C HETATM 0 H1 ACE A 0 -16.600 -9.534 -33.053 1.00 0.00 H new HETATM 0 H2 ACE A 0 -14.996 -8.842 -32.715 1.00 0.00 H new HETATM 0 H3 ACE A 0 -15.537 -10.300 -31.849 1.00 0.00 H new ATOM 7 N SER A 1 -16.878 -7.293 -31.636 1.00 0.00 N ATOM 8 CA SER A 1 -17.492 -6.308 -30.745 1.00 0.00 C ATOM 9 C SER A 1 -18.969 -6.616 -30.508 1.00 0.00 C ATOM 10 O SER A 1 -19.582 -7.389 -31.247 1.00 0.00 O ATOM 11 CB SER A 1 -17.367 -4.908 -31.343 1.00 0.00 C ATOM 12 OG SER A 1 -18.149 -4.813 -32.519 1.00 0.00 O ATOM 0 H SER A 1 -16.802 -6.991 -32.607 1.00 0.00 H new ATOM 0 HA SER A 1 -16.967 -6.355 -29.791 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.694 -4.163 -30.618 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.323 -4.693 -31.572 1.00 0.00 H new ATOM 17 N THR A 2 -19.533 -5.993 -29.475 1.00 0.00 N ATOM 18 CA THR A 2 -20.942 -6.178 -29.136 1.00 0.00 C ATOM 19 C THR A 2 -21.799 -5.049 -29.733 1.00 0.00 C ATOM 20 O THR A 2 -21.372 -4.364 -30.664 1.00 0.00 O ATOM 21 CB THR A 2 -21.092 -6.238 -27.614 1.00 0.00 C ATOM 22 OG1 THR A 2 -20.310 -5.230 -27.011 1.00 0.00 O ATOM 23 CG2 THR A 2 -20.664 -7.562 -27.024 1.00 0.00 C ATOM 0 H THR A 2 -19.034 -5.354 -28.857 1.00 0.00 H new ATOM 0 HA THR A 2 -21.295 -7.116 -29.563 1.00 0.00 H new ATOM 0 HB THR A 2 -22.154 -6.099 -27.413 1.00 0.00 H new ATOM 0 HG21 THR A 2 -20.796 -7.538 -25.942 1.00 0.00 H new ATOM 0 HG22 THR A 2 -21.272 -8.362 -27.446 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.615 -7.742 -27.258 1.00 0.00 H new ATOM 30 N THR A 3 -23.009 -4.867 -29.197 1.00 0.00 N ATOM 31 CA THR A 3 -23.929 -3.839 -29.666 1.00 0.00 C ATOM 32 C THR A 3 -23.917 -2.645 -28.724 1.00 0.00 C ATOM 33 O THR A 3 -23.594 -2.783 -27.544 1.00 0.00 O ATOM 34 CB THR A 3 -25.339 -4.418 -29.731 1.00 0.00 C ATOM 35 OG1 THR A 3 -25.596 -5.173 -28.558 1.00 0.00 O ATOM 36 CG2 THR A 3 -25.550 -5.331 -30.917 1.00 0.00 C ATOM 0 H THR A 3 -23.373 -5.429 -28.428 1.00 0.00 H new ATOM 0 HA THR A 3 -23.615 -3.509 -30.656 1.00 0.00 H new ATOM 0 HB THR A 3 -26.016 -3.569 -29.826 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.572 -5.710 -30.907 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.378 -4.775 -31.839 1.00 0.00 H new ATOM 0 HG23 THR A 3 -24.852 -6.167 -30.862 1.00 0.00 H new ATOM 43 N ALA A 4 -24.279 -1.475 -29.239 1.00 0.00 N ATOM 44 CA ALA A 4 -24.314 -0.280 -28.424 1.00 0.00 C ATOM 45 C ALA A 4 -25.648 -0.165 -27.679 1.00 0.00 C ATOM 46 O ALA A 4 -26.202 -1.169 -27.226 1.00 0.00 O ATOM 47 CB ALA A 4 -24.038 0.948 -29.289 1.00 0.00 C ATOM 0 H ALA A 4 -24.550 -1.335 -30.212 1.00 0.00 H new ATOM 0 HA ALA A 4 -23.532 -0.343 -27.668 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -24.066 1.844 -28.669 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -23.054 0.856 -29.749 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -24.797 1.022 -30.068 1.00 0.00 H new ATOM 53 N VAL A 5 -26.152 1.058 -27.550 1.00 0.00 N ATOM 54 CA VAL A 5 -27.416 1.307 -26.858 1.00 0.00 C ATOM 55 C VAL A 5 -28.156 2.502 -27.462 1.00 0.00 C ATOM 56 O VAL A 5 -27.505 3.542 -27.707 1.00 0.00 O ATOM 57 CB VAL A 5 -27.193 1.547 -25.343 1.00 0.00 C ATOM 58 CG1 VAL A 5 -26.182 2.659 -25.100 1.00 0.00 C ATOM 59 CG2 VAL A 5 -28.512 1.860 -24.646 1.00 0.00 C ATOM 60 OXT VAL A 5 -29.378 2.385 -27.690 1.00 0.00 O ATOM 0 H VAL A 5 -25.703 1.897 -27.917 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.028 0.414 -26.986 1.00 0.00 H new ATOM 0 HB VAL A 5 -26.787 0.629 -24.919 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -26.049 2.802 -24.028 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -25.228 2.388 -25.551 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -26.545 3.585 -25.547 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -28.332 2.025 -23.584 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -28.951 2.757 -25.083 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -29.198 1.022 -24.772 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -17.279 -2.794 -33.219 1.00 0.00 O HETATM 72 C1 A2G A 7 -18.464 -3.484 -32.890 1.00 0.00 C HETATM 73 C2 A2G A 7 -19.413 -3.563 -34.095 1.00 0.00 C HETATM 74 N2 A2G A 7 -20.430 -4.567 -33.797 1.00 0.00 N HETATM 75 C3 A2G A 7 -18.702 -3.942 -35.418 1.00 0.00 C HETATM 76 O3 A2G A 7 -19.460 -3.427 -36.490 1.00 0.00 O HETATM 77 C4 A2G A 7 -17.259 -3.394 -35.534 1.00 0.00 C HETATM 78 O4 A2G A 7 -17.237 -2.058 -36.127 1.00 0.00 O HETATM 79 C5 A2G A 7 -16.511 -3.460 -34.189 1.00 0.00 C HETATM 80 C6 A2G A 7 -15.137 -2.792 -34.258 1.00 0.00 C HETATM 81 C7 A2G A 7 -21.737 -4.256 -33.956 1.00 0.00 C HETATM 82 O7 A2G A 7 -22.166 -3.175 -34.342 1.00 0.00 O HETATM 83 C8 A2G A 7 -22.678 -5.411 -33.596 1.00 0.00 C HETATM 0 HO4 A2G A 7 -17.239 -1.384 -35.415 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -18.980 -2.677 -36.899 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -20.158 -5.495 -33.472 1.00 0.00 H new HETATM 0 H8B A2G A 7 -22.463 -6.268 -34.234 1.00 0.00 H new HETATM 0 H8A A2G A 7 -22.530 -5.689 -32.553 1.00 0.00 H new HETATM 0 H8 A2G A 7 -23.711 -5.098 -33.745 1.00 0.00 H new HETATM 0 H5 A2G A 7 -16.364 -4.510 -33.938 1.00 0.00 H new HETATM 0 H4 A2G A 7 -16.715 -4.046 -36.218 1.00 0.00 H new HETATM 0 H3 A2G A 7 -18.630 -5.029 -35.439 1.00 0.00 H new HETATM 0 H2 A2G A 7 -19.841 -2.572 -34.246 1.00 0.00 H new HETATM 96 O A2G A 10 -20.923 -5.122 -24.792 1.00 0.00 O HETATM 97 C1 A2G A 10 -21.013 -4.477 -26.038 1.00 0.00 C HETATM 98 C2 A2G A 10 -20.370 -3.093 -25.976 1.00 0.00 C HETATM 99 N2 A2G A 10 -20.270 -2.611 -27.350 1.00 0.00 N HETATM 100 C3 A2G A 10 -18.957 -3.116 -25.343 1.00 0.00 C HETATM 101 O3 A2G A 10 -18.693 -1.846 -24.795 1.00 0.00 O HETATM 102 C4 A2G A 10 -18.807 -4.152 -24.194 1.00 0.00 C HETATM 103 O4 A2G A 10 -19.133 -3.564 -22.898 1.00 0.00 O HETATM 104 C5 A2G A 10 -19.598 -5.451 -24.459 1.00 0.00 C HETATM 105 C6 A2G A 10 -19.610 -6.385 -23.249 1.00 0.00 C HETATM 106 C7 A2G A 10 -20.891 -1.463 -27.696 1.00 0.00 C HETATM 107 O7 A2G A 10 -21.549 -0.761 -26.939 1.00 0.00 O HETATM 108 C8 A2G A 10 -20.698 -1.097 -29.169 1.00 0.00 C HETATM 0 HO4 A2G A 10 -20.074 -3.740 -22.686 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.658 -1.912 -23.818 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -19.736 -3.136 -28.042 1.00 0.00 H new HETATM 0 H8B A2G A 10 -19.635 -0.973 -29.377 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.100 -1.892 -29.797 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.221 -0.165 -29.384 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.104 -5.975 -25.278 1.00 0.00 H new HETATM 0 H4 A2G A 10 -17.756 -4.440 -24.165 1.00 0.00 H new HETATM 0 H3 A2G A 10 -18.263 -3.392 -26.137 1.00 0.00 H new HETATM 0 H2 A2G A 10 -20.983 -2.446 -25.348 1.00 0.00 H new HETATM 121 O A2G A 13 -27.883 -5.459 -28.416 1.00 0.00 O HETATM 122 C1 A2G A 13 -26.775 -4.790 -27.866 1.00 0.00 C HETATM 123 C2 A2G A 13 -26.605 -5.191 -26.401 1.00 0.00 C HETATM 124 N2 A2G A 13 -25.334 -4.666 -25.916 1.00 0.00 N HETATM 125 C3 A2G A 13 -26.609 -6.724 -26.193 1.00 0.00 C HETATM 126 O3 A2G A 13 -27.022 -6.980 -24.870 1.00 0.00 O HETATM 127 C4 A2G A 13 -27.548 -7.503 -27.166 1.00 0.00 C HETATM 128 O4 A2G A 13 -28.858 -7.751 -26.572 1.00 0.00 O HETATM 129 C5 A2G A 13 -27.655 -6.839 -28.564 1.00 0.00 C HETATM 130 C6 A2G A 13 -28.775 -7.437 -29.431 1.00 0.00 C HETATM 131 C7 A2G A 13 -25.298 -4.004 -24.737 1.00 0.00 C HETATM 132 O7 A2G A 13 -26.266 -3.793 -24.015 1.00 0.00 O HETATM 133 C8 A2G A 13 -23.894 -3.525 -24.358 1.00 0.00 C HETATM 0 HO4 A2G A 13 -29.478 -7.041 -26.839 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -27.948 -7.302 -24.873 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -24.481 -4.797 -26.460 1.00 0.00 H new HETATM 0 H8B A2G A 13 -23.227 -4.383 -24.274 1.00 0.00 H new HETATM 0 H8A A2G A 13 -23.520 -2.849 -25.127 1.00 0.00 H new HETATM 0 H8 A2G A 13 -23.934 -3.002 -23.403 1.00 0.00 H new HETATM 0 H5 A2G A 13 -26.710 -7.028 -29.073 1.00 0.00 H new HETATM 0 H4 A2G A 13 -27.080 -8.474 -27.332 1.00 0.00 H new HETATM 0 H3 A2G A 13 -25.598 -7.075 -26.398 1.00 0.00 H new HETATM 0 H2 A2G A 13 -27.452 -4.779 -25.852 1.00 0.00 H new