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 93:sc= 0.352 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.239 USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.278 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.255 USER MOD Single : A 13 A2G O3 : rot 104:sc= 0.403 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.327 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 10.590 -31.248 -29.357 1.00 0.00 C HETATM 2 O ACE A 0 9.600 -30.884 -28.719 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.575 -32.408 -30.335 1.00 0.00 C HETATM 0 H1 ACE A 0 10.850 -32.051 -31.327 1.00 0.00 H new HETATM 0 H2 ACE A 0 11.288 -33.166 -30.011 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.576 -32.842 -30.370 1.00 0.00 H new ATOM 7 N SER A 1 11.784 -30.663 -29.254 1.00 0.00 N ATOM 8 CA SER A 1 12.012 -29.523 -28.367 1.00 0.00 C ATOM 9 C SER A 1 11.553 -28.217 -29.013 1.00 0.00 C ATOM 10 O SER A 1 11.554 -28.083 -30.239 1.00 0.00 O ATOM 11 CB SER A 1 13.493 -29.426 -27.998 1.00 0.00 C ATOM 12 OG SER A 1 14.256 -29.019 -29.118 1.00 0.00 O ATOM 0 H SER A 1 12.609 -30.961 -29.775 1.00 0.00 H new ATOM 0 HA SER A 1 11.425 -29.682 -27.463 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.625 -28.715 -27.183 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.849 -30.392 -27.639 1.00 0.00 H new ATOM 17 N THR A 2 11.165 -27.258 -28.176 1.00 0.00 N ATOM 18 CA THR A 2 10.706 -25.954 -28.650 1.00 0.00 C ATOM 19 C THR A 2 11.844 -24.928 -28.627 1.00 0.00 C ATOM 20 O THR A 2 13.014 -25.284 -28.473 1.00 0.00 O ATOM 21 CB THR A 2 9.547 -25.463 -27.781 1.00 0.00 C ATOM 22 OG1 THR A 2 9.856 -25.659 -26.416 1.00 0.00 O ATOM 23 CG2 THR A 2 8.238 -26.175 -28.056 1.00 0.00 C ATOM 0 H THR A 2 11.159 -27.360 -27.161 1.00 0.00 H new ATOM 0 HA THR A 2 10.367 -26.066 -29.680 1.00 0.00 H new ATOM 0 HB THR A 2 9.419 -24.409 -28.026 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.462 -25.775 -27.403 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.952 -26.021 -29.096 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.357 -27.242 -27.866 1.00 0.00 H new ATOM 30 N THR A 3 11.485 -23.656 -28.795 1.00 0.00 N ATOM 31 CA THR A 3 12.445 -22.564 -28.808 1.00 0.00 C ATOM 32 C THR A 3 12.414 -21.788 -27.495 1.00 0.00 C ATOM 33 O THR A 3 11.617 -22.084 -26.604 1.00 0.00 O ATOM 34 CB THR A 3 12.100 -21.640 -29.969 1.00 0.00 C ATOM 35 OG1 THR A 3 10.701 -21.419 -29.993 1.00 0.00 O ATOM 36 CG2 THR A 3 12.477 -22.222 -31.307 1.00 0.00 C ATOM 0 H THR A 3 10.518 -23.358 -28.926 1.00 0.00 H new ATOM 0 HA THR A 3 13.450 -22.968 -28.927 1.00 0.00 H new ATOM 0 HB THR A 3 12.662 -20.719 -29.812 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.208 -21.521 -32.097 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.551 -22.405 -31.334 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.945 -23.161 -31.458 1.00 0.00 H new ATOM 43 N ALA A 4 13.278 -20.784 -27.391 1.00 0.00 N ATOM 44 CA ALA A 4 13.345 -19.953 -26.198 1.00 0.00 C ATOM 45 C ALA A 4 13.908 -18.573 -26.523 1.00 0.00 C ATOM 46 O ALA A 4 15.046 -18.448 -26.981 1.00 0.00 O ATOM 47 CB ALA A 4 14.193 -20.630 -25.129 1.00 0.00 C ATOM 0 H ALA A 4 13.942 -20.527 -28.121 1.00 0.00 H new ATOM 0 HA ALA A 4 12.332 -19.825 -25.817 1.00 0.00 H new ATOM 0 HB1 ALA A 4 14.234 -19.997 -24.243 1.00 0.00 H new ATOM 0 HB2 ALA A 4 13.750 -21.591 -24.868 1.00 0.00 H new ATOM 0 HB3 ALA A 4 15.202 -20.787 -25.510 1.00 0.00 H new ATOM 53 N VAL A 5 13.099 -17.538 -26.291 1.00 0.00 N ATOM 54 CA VAL A 5 13.509 -16.162 -26.563 1.00 0.00 C ATOM 55 C VAL A 5 14.150 -15.521 -25.333 1.00 0.00 C ATOM 56 O VAL A 5 13.489 -15.483 -24.272 1.00 0.00 O ATOM 57 CB VAL A 5 12.311 -15.298 -27.020 1.00 0.00 C ATOM 58 CG1 VAL A 5 12.761 -13.891 -27.387 1.00 0.00 C ATOM 59 CG2 VAL A 5 11.599 -15.953 -28.197 1.00 0.00 C ATOM 60 OXT VAL A 5 15.308 -15.065 -25.441 1.00 0.00 O ATOM 0 H VAL A 5 12.155 -17.628 -25.915 1.00 0.00 H new ATOM 0 HA VAL A 5 14.244 -16.204 -27.367 1.00 0.00 H new ATOM 0 HB VAL A 5 11.612 -15.223 -26.187 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.899 -13.305 -27.705 1.00 0.00 H new ATOM 0 HG12 VAL A 5 13.221 -13.418 -26.519 1.00 0.00 H new ATOM 0 HG13 VAL A 5 13.485 -13.941 -28.200 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.759 -15.331 -28.506 1.00 0.00 H new ATOM 0 HG22 VAL A 5 12.295 -16.061 -29.029 1.00 0.00 H new ATOM 0 HG23 VAL A 5 11.233 -16.936 -27.900 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 16.039 -30.416 -28.646 1.00 0.00 O HETATM 72 C1 A2G A 7 15.656 -29.085 -28.905 1.00 0.00 C HETATM 73 C2 A2G A 7 16.336 -28.537 -30.171 1.00 0.00 C HETATM 74 N2 A2G A 7 15.570 -27.367 -30.586 1.00 0.00 N HETATM 75 C3 A2G A 7 16.394 -29.548 -31.352 1.00 0.00 C HETATM 76 O3 A2G A 7 17.532 -29.267 -32.134 1.00 0.00 O HETATM 77 C4 A2G A 7 16.480 -31.029 -30.909 1.00 0.00 C HETATM 78 O4 A2G A 7 17.867 -31.460 -30.753 1.00 0.00 O HETATM 79 C5 A2G A 7 15.632 -31.301 -29.654 1.00 0.00 C HETATM 80 C6 A2G A 7 15.788 -32.735 -29.139 1.00 0.00 C HETATM 81 C7 A2G A 7 16.205 -26.191 -30.778 1.00 0.00 C HETATM 82 O7 A2G A 7 17.407 -26.003 -30.635 1.00 0.00 O HETATM 83 C8 A2G A 7 15.261 -25.063 -31.204 1.00 0.00 C HETATM 0 HO4 A2G A 7 18.138 -31.357 -29.817 1.00 0.00 H new HETATM 0 HO3 A2G A 7 18.283 -29.818 -31.829 1.00 0.00 H new HETATM 0 HN2 A2G A 7 14.563 -27.437 -30.730 1.00 0.00 H new HETATM 0 H8B A2G A 7 14.773 -25.332 -32.141 1.00 0.00 H new HETATM 0 H8A A2G A 7 14.507 -24.909 -30.432 1.00 0.00 H new HETATM 0 H8 A2G A 7 15.831 -24.144 -31.342 1.00 0.00 H new HETATM 0 H5 A2G A 7 14.585 -31.159 -29.920 1.00 0.00 H new HETATM 0 H4 A2G A 7 16.051 -31.636 -31.706 1.00 0.00 H new HETATM 0 H3 A2G A 7 15.463 -29.427 -31.905 1.00 0.00 H new HETATM 0 H2 A2G A 7 17.373 -28.309 -29.925 1.00 0.00 H new HETATM 96 O A2G A 10 8.274 -24.629 -25.080 1.00 0.00 O HETATM 97 C1 A2G A 10 9.589 -24.537 -25.590 1.00 0.00 C HETATM 98 C2 A2G A 10 10.602 -24.574 -24.448 1.00 0.00 C HETATM 99 N2 A2G A 10 11.931 -24.702 -25.031 1.00 0.00 N HETATM 100 C3 A2G A 10 10.370 -25.771 -23.508 1.00 0.00 C HETATM 101 O3 A2G A 10 11.017 -25.510 -22.283 1.00 0.00 O HETATM 102 C4 A2G A 10 8.875 -26.060 -23.231 1.00 0.00 C HETATM 103 O4 A2G A 10 8.389 -25.274 -22.096 1.00 0.00 O HETATM 104 C5 A2G A 10 8.009 -25.894 -24.512 1.00 0.00 C HETATM 105 C6 A2G A 10 6.495 -26.035 -24.259 1.00 0.00 C HETATM 106 C7 A2G A 10 12.890 -23.817 -24.692 1.00 0.00 C HETATM 107 O7 A2G A 10 12.747 -22.881 -23.915 1.00 0.00 O HETATM 108 C8 A2G A 10 14.224 -24.089 -25.390 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.987 -24.442 -22.422 1.00 0.00 H new HETATM 0 HO3 A2G A 10 10.369 -25.151 -21.641 1.00 0.00 H new HETATM 0 HN2 A2G A 10 12.134 -25.454 -25.689 1.00 0.00 H new HETATM 0 H8B A2G A 10 14.580 -25.083 -25.120 1.00 0.00 H new HETATM 0 H8A A2G A 10 14.088 -24.033 -26.470 1.00 0.00 H new HETATM 0 H8 A2G A 10 14.956 -23.345 -25.078 1.00 0.00 H new HETATM 0 H5 A2G A 10 8.284 -26.702 -25.190 1.00 0.00 H new HETATM 0 H4 A2G A 10 8.778 -27.107 -22.944 1.00 0.00 H new HETATM 0 H3 A2G A 10 10.775 -26.653 -24.005 1.00 0.00 H new HETATM 0 H2 A2G A 10 10.495 -23.660 -23.864 1.00 0.00 H new HETATM 121 O A2G A 13 10.387 -19.916 -31.719 1.00 0.00 O HETATM 122 C1 A2G A 13 10.321 -20.097 -30.328 1.00 0.00 C HETATM 123 C2 A2G A 13 8.890 -19.904 -29.825 1.00 0.00 C HETATM 124 N2 A2G A 13 8.854 -20.440 -28.471 1.00 0.00 N HETATM 125 C3 A2G A 13 7.822 -20.642 -30.682 1.00 0.00 C HETATM 126 O3 A2G A 13 6.604 -19.936 -30.611 1.00 0.00 O HETATM 127 C4 A2G A 13 8.194 -20.776 -32.190 1.00 0.00 C HETATM 128 O4 A2G A 13 7.629 -19.683 -32.976 1.00 0.00 O HETATM 129 C5 A2G A 13 9.715 -20.927 -32.422 1.00 0.00 C HETATM 130 C6 A2G A 13 10.115 -20.851 -33.901 1.00 0.00 C HETATM 131 C7 A2G A 13 8.868 -19.591 -27.420 1.00 0.00 C HETATM 132 O7 A2G A 13 8.906 -18.368 -27.499 1.00 0.00 O HETATM 133 C8 A2G A 13 8.835 -20.310 -26.069 1.00 0.00 C HETATM 0 HO4 A2G A 13 8.292 -18.966 -33.063 1.00 0.00 H new HETATM 0 HO3 A2G A 13 6.462 -19.443 -31.446 1.00 0.00 H new HETATM 0 HN2 A2G A 13 8.819 -21.448 -28.318 1.00 0.00 H new HETATM 0 H8B A2G A 13 7.927 -20.909 -25.998 1.00 0.00 H new HETATM 0 H8A A2G A 13 9.706 -20.959 -25.981 1.00 0.00 H new HETATM 0 H8 A2G A 13 8.848 -19.574 -25.265 1.00 0.00 H new HETATM 0 H5 A2G A 13 9.994 -21.918 -32.065 1.00 0.00 H new HETATM 0 H4 A2G A 13 7.743 -21.704 -32.541 1.00 0.00 H new HETATM 0 H3 A2G A 13 7.753 -21.648 -30.268 1.00 0.00 H new HETATM 0 H2 A2G A 13 8.644 -18.843 -29.879 1.00 0.00 H new