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 104:sc= 0.236 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.23 USER MOD Single : A 10 A2G O3 : rot 112:sc= 0.184 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.219 USER MOD Single : A 13 A2G O3 : rot 97:sc= 0.294 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.279 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -6.504 -3.177 -35.678 1.00 0.00 C HETATM 2 O ACE A 0 -5.524 -3.535 -35.023 1.00 0.00 O HETATM 3 CH3 ACE A 0 -7.803 -3.958 -35.732 1.00 0.00 C HETATM 0 H1 ACE A 0 -8.617 -3.337 -35.358 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.011 -4.247 -36.762 1.00 0.00 H new HETATM 0 H3 ACE A 0 -7.716 -4.852 -35.115 1.00 0.00 H new ATOM 7 N SER A 1 -6.528 -2.062 -36.412 1.00 0.00 N ATOM 8 CA SER A 1 -5.374 -1.168 -36.490 1.00 0.00 C ATOM 9 C SER A 1 -5.307 -0.234 -35.283 1.00 0.00 C ATOM 10 O SER A 1 -6.323 0.060 -34.649 1.00 0.00 O ATOM 11 CB SER A 1 -5.431 -0.334 -37.772 1.00 0.00 C ATOM 12 OG SER A 1 -6.354 0.732 -37.626 1.00 0.00 O ATOM 0 H SER A 1 -7.333 -1.758 -36.959 1.00 0.00 H new ATOM 0 HA SER A 1 -4.479 -1.791 -36.497 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.441 0.062 -38.001 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.724 -0.965 -38.611 1.00 0.00 H new ATOM 17 N THR A 2 -4.100 0.239 -34.988 1.00 0.00 N ATOM 18 CA THR A 2 -3.872 1.158 -33.876 1.00 0.00 C ATOM 19 C THR A 2 -3.848 2.603 -34.374 1.00 0.00 C ATOM 20 O THR A 2 -4.250 2.887 -35.504 1.00 0.00 O ATOM 21 CB THR A 2 -2.547 0.827 -33.188 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.602 0.397 -34.149 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.655 -0.271 -32.154 1.00 0.00 C ATOM 0 H THR A 2 -3.257 -0.002 -35.509 1.00 0.00 H new ATOM 0 HA THR A 2 -4.687 1.046 -33.161 1.00 0.00 H new ATOM 0 HB THR A 2 -2.242 1.745 -32.685 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.676 -0.450 -31.709 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.357 0.029 -31.376 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.010 -1.185 -32.630 1.00 0.00 H new ATOM 30 N THR A 3 -3.377 3.513 -33.523 1.00 0.00 N ATOM 31 CA THR A 3 -3.290 4.922 -33.860 1.00 0.00 C ATOM 32 C THR A 3 -1.844 5.324 -34.137 1.00 0.00 C ATOM 33 O THR A 3 -0.927 4.515 -33.988 1.00 0.00 O ATOM 34 CB THR A 3 -3.861 5.721 -32.698 1.00 0.00 C ATOM 35 OG1 THR A 3 -3.396 5.171 -31.474 1.00 0.00 O ATOM 36 CG2 THR A 3 -5.368 5.677 -32.673 1.00 0.00 C ATOM 0 H THR A 3 -3.047 3.289 -32.584 1.00 0.00 H new ATOM 0 HA THR A 3 -3.860 5.125 -34.767 1.00 0.00 H new ATOM 0 HB THR A 3 -3.536 6.754 -32.824 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.735 6.260 -31.828 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.760 6.096 -33.600 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.700 4.644 -32.573 1.00 0.00 H new ATOM 43 N ALA A 4 -1.644 6.577 -34.534 1.00 0.00 N ATOM 44 CA ALA A 4 -0.307 7.079 -34.821 1.00 0.00 C ATOM 45 C ALA A 4 -0.231 8.593 -34.640 1.00 0.00 C ATOM 46 O ALA A 4 -0.905 9.348 -35.344 1.00 0.00 O ATOM 47 CB ALA A 4 0.107 6.700 -36.237 1.00 0.00 C ATOM 0 H ALA A 4 -2.390 7.261 -34.664 1.00 0.00 H new ATOM 0 HA ALA A 4 0.381 6.619 -34.112 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.108 7.082 -36.438 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.105 5.615 -36.338 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.596 7.132 -36.949 1.00 0.00 H new ATOM 53 N VAL A 5 0.593 9.026 -33.686 1.00 0.00 N ATOM 54 CA VAL A 5 0.765 10.448 -33.400 1.00 0.00 C ATOM 55 C VAL A 5 2.184 10.753 -32.917 1.00 0.00 C ATOM 56 O VAL A 5 2.729 9.951 -32.126 1.00 0.00 O ATOM 57 CB VAL A 5 -0.256 10.932 -32.342 1.00 0.00 C ATOM 58 CG1 VAL A 5 -0.081 10.189 -31.025 1.00 0.00 C ATOM 59 CG2 VAL A 5 -0.133 12.436 -32.129 1.00 0.00 C ATOM 60 OXT VAL A 5 2.741 11.790 -33.336 1.00 0.00 O ATOM 0 H VAL A 5 1.153 8.409 -33.097 1.00 0.00 H new ATOM 0 HA VAL A 5 0.590 10.984 -34.333 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.256 10.714 -32.718 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.812 10.552 -30.303 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.229 9.121 -31.187 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.924 10.361 -30.641 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.858 12.758 -31.382 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.873 12.673 -31.784 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.326 12.954 -33.069 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -6.739 0.696 -39.909 1.00 0.00 O HETATM 72 C1 A2G A 7 -6.500 1.524 -38.793 1.00 0.00 C HETATM 73 C2 A2G A 7 -7.673 2.492 -38.548 1.00 0.00 C HETATM 74 N2 A2G A 7 -7.592 2.947 -37.167 1.00 0.00 N HETATM 75 C3 A2G A 7 -9.077 1.864 -38.757 1.00 0.00 C HETATM 76 O3 A2G A 7 -9.956 2.890 -39.148 1.00 0.00 O HETATM 77 C4 A2G A 7 -9.119 0.729 -39.814 1.00 0.00 C HETATM 78 O4 A2G A 7 -9.362 1.229 -41.165 1.00 0.00 O HETATM 79 C5 A2G A 7 -7.854 -0.136 -39.732 1.00 0.00 C HETATM 80 C6 A2G A 7 -7.811 -1.260 -40.771 1.00 0.00 C HETATM 81 C7 A2G A 7 -7.709 4.264 -36.897 1.00 0.00 C HETATM 82 O7 A2G A 7 -7.878 5.146 -37.731 1.00 0.00 O HETATM 83 C8 A2G A 7 -7.611 4.579 -35.403 1.00 0.00 C HETATM 0 HO4 A2G A 7 -8.506 1.372 -41.620 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -10.126 2.826 -40.111 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -7.448 2.277 -36.411 1.00 0.00 H new HETATM 0 H8B A2G A 7 -8.407 4.060 -34.869 1.00 0.00 H new HETATM 0 H8A A2G A 7 -6.644 4.248 -35.024 1.00 0.00 H new HETATM 0 H8 A2G A 7 -7.712 5.653 -35.250 1.00 0.00 H new HETATM 0 H5 A2G A 7 -7.853 -0.618 -38.754 1.00 0.00 H new HETATM 0 H4 A2G A 7 -9.972 0.094 -39.577 1.00 0.00 H new HETATM 0 H3 A2G A 7 -9.366 1.403 -37.813 1.00 0.00 H new HETATM 0 H2 A2G A 7 -7.575 3.296 -39.278 1.00 0.00 H new HETATM 96 O A2G A 10 0.614 0.377 -33.478 1.00 0.00 O HETATM 97 C1 A2G A 10 -0.381 1.121 -34.155 1.00 0.00 C HETATM 98 C2 A2G A 10 0.016 1.290 -35.615 1.00 0.00 C HETATM 99 N2 A2G A 10 -1.083 1.928 -36.324 1.00 0.00 N HETATM 100 C3 A2G A 10 0.303 -0.073 -36.279 1.00 0.00 C HETATM 101 O3 A2G A 10 1.040 0.143 -37.455 1.00 0.00 O HETATM 102 C4 A2G A 10 1.084 -1.072 -35.362 1.00 0.00 C HETATM 103 O4 A2G A 10 2.539 -0.984 -35.514 1.00 0.00 O HETATM 104 C5 A2G A 10 0.638 -0.977 -33.880 1.00 0.00 C HETATM 105 C6 A2G A 10 1.522 -1.784 -32.906 1.00 0.00 C HETATM 106 C7 A2G A 10 -0.922 3.189 -36.784 1.00 0.00 C HETATM 107 O7 A2G A 10 0.094 3.861 -36.654 1.00 0.00 O HETATM 108 C8 A2G A 10 -2.155 3.734 -37.506 1.00 0.00 C HETATM 0 HO4 A2G A 10 2.903 -0.381 -34.833 1.00 0.00 H new HETATM 0 HO3 A2G A 10 1.948 -0.207 -37.341 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -1.962 1.431 -36.472 1.00 0.00 H new HETATM 0 H8B A2G A 10 -2.385 3.100 -38.363 1.00 0.00 H new HETATM 0 H8A A2G A 10 -3.004 3.741 -36.822 1.00 0.00 H new HETATM 0 H8 A2G A 10 -1.957 4.749 -37.849 1.00 0.00 H new HETATM 0 H5 A2G A 10 -0.357 -1.419 -33.833 1.00 0.00 H new HETATM 0 H4 A2G A 10 0.814 -2.069 -35.711 1.00 0.00 H new HETATM 0 H3 A2G A 10 -0.663 -0.533 -36.486 1.00 0.00 H new HETATM 0 H2 A2G A 10 0.921 1.896 -35.660 1.00 0.00 H new HETATM 121 O A2G A 13 -4.513 6.468 -29.915 1.00 0.00 O HETATM 122 C1 A2G A 13 -3.251 6.113 -30.426 1.00 0.00 C HETATM 123 C2 A2G A 13 -2.406 5.458 -29.333 1.00 0.00 C HETATM 124 N2 A2G A 13 -1.255 4.831 -29.966 1.00 0.00 N HETATM 125 C3 A2G A 13 -3.159 4.373 -28.529 1.00 0.00 C HETATM 126 O3 A2G A 13 -2.576 4.317 -27.251 1.00 0.00 O HETATM 127 C4 A2G A 13 -4.689 4.629 -28.368 1.00 0.00 C HETATM 128 O4 A2G A 13 -5.001 5.319 -27.120 1.00 0.00 O HETATM 129 C5 A2G A 13 -5.299 5.347 -29.592 1.00 0.00 C HETATM 130 C6 A2G A 13 -6.748 5.802 -29.371 1.00 0.00 C HETATM 131 C7 A2G A 13 -0.024 5.041 -29.455 1.00 0.00 C HETATM 132 O7 A2G A 13 0.231 5.735 -28.477 1.00 0.00 O HETATM 133 C8 A2G A 13 1.072 4.308 -30.230 1.00 0.00 C HETATM 0 HO4 A2G A 13 -5.042 6.285 -27.281 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -3.100 4.862 -26.628 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -1.378 4.239 -30.787 1.00 0.00 H new HETATM 0 H8B A2G A 13 0.880 3.235 -30.205 1.00 0.00 H new HETATM 0 H8A A2G A 13 1.078 4.652 -31.264 1.00 0.00 H new HETATM 0 H8 A2G A 13 2.040 4.514 -29.774 1.00 0.00 H new HETATM 0 H5 A2G A 13 -5.310 4.623 -30.406 1.00 0.00 H new HETATM 0 H4 A2G A 13 -5.161 3.648 -28.316 1.00 0.00 H new HETATM 0 H3 A2G A 13 -3.069 3.440 -29.085 1.00 0.00 H new HETATM 0 H2 A2G A 13 -2.128 6.244 -28.630 1.00 0.00 H new