USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot 180:sc=-0.00163 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.189 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0588 (180deg=-0.524) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0736 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0843 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.536 -6.347 -44.362 1.00 0.00 C HETATM 2 O ACE A 1 -27.181 -7.411 -43.853 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.768 -5.057 -44.094 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.392 -4.655 -45.035 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.432 -4.329 -43.628 1.00 0.00 H new HETATM 0 H3 ACE A 1 -25.931 -5.264 -43.428 1.00 0.00 H new ATOM 7 N PRO A 2 -28.576 -6.266 -45.146 1.00 0.00 N ATOM 8 CA PRO A 2 -29.421 -7.438 -45.496 1.00 0.00 C ATOM 9 C PRO A 2 -28.582 -8.664 -45.848 1.00 0.00 C ATOM 10 O PRO A 2 -27.364 -8.571 -46.002 1.00 0.00 O ATOM 11 CB PRO A 2 -30.240 -6.973 -46.710 1.00 0.00 C ATOM 12 CG PRO A 2 -29.827 -5.560 -47.003 1.00 0.00 C ATOM 13 CD PRO A 2 -29.060 -5.044 -45.788 1.00 0.00 C ATOM 0 HA PRO A 2 -30.046 -7.746 -44.657 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.053 -7.616 -47.570 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.308 -7.027 -46.498 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.203 -5.520 -47.896 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.701 -4.938 -47.197 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.237 -4.391 -46.080 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.703 -4.468 -45.122 1.00 0.00 H new ATOM 21 N THR A 3 -29.241 -9.811 -45.975 1.00 0.00 N ATOM 22 CA THR A 3 -28.545 -11.048 -46.310 1.00 0.00 C ATOM 23 C THR A 3 -29.471 -11.995 -47.065 1.00 0.00 C ATOM 24 O THR A 3 -30.690 -11.957 -46.894 1.00 0.00 O ATOM 25 CB THR A 3 -28.040 -11.725 -45.034 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.271 -13.124 -45.122 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.783 -11.158 -43.823 1.00 0.00 C ATOM 0 H THR A 3 -30.249 -9.910 -45.852 1.00 0.00 H new ATOM 0 HA THR A 3 -27.696 -10.806 -46.949 1.00 0.00 H new ATOM 0 HB THR A 3 -26.972 -11.538 -44.920 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.947 -13.561 -44.307 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.422 -11.642 -42.915 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.606 -10.084 -43.757 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.852 -11.343 -43.932 1.00 0.00 H new ATOM 35 N THR A 4 -28.883 -12.845 -47.902 1.00 0.00 N ATOM 36 CA THR A 4 -29.662 -13.799 -48.682 1.00 0.00 C ATOM 37 C THR A 4 -28.848 -15.056 -48.970 1.00 0.00 C ATOM 38 O THR A 4 -27.782 -15.256 -48.393 1.00 0.00 O ATOM 39 CB THR A 4 -30.101 -13.161 -50.002 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.921 -11.754 -49.928 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.576 -13.475 -50.256 1.00 0.00 C ATOM 0 H THR A 4 -27.876 -12.892 -48.056 1.00 0.00 H new ATOM 0 HA THR A 4 -30.541 -14.077 -48.101 1.00 0.00 H new ATOM 0 HB THR A 4 -29.500 -13.563 -50.818 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.200 -11.344 -50.773 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.888 -13.020 -51.196 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.714 -14.555 -50.312 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.179 -13.074 -49.441 1.00 0.00 H new ATOM 49 N THR A 5 -29.359 -15.898 -49.864 1.00 0.00 N ATOM 50 CA THR A 5 -28.674 -17.139 -50.224 1.00 0.00 C ATOM 51 C THR A 5 -28.938 -17.510 -51.680 1.00 0.00 C ATOM 52 O THR A 5 -29.946 -17.106 -52.260 1.00 0.00 O ATOM 53 CB THR A 5 -29.134 -18.286 -49.321 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.545 -18.362 -49.370 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.700 -17.999 -47.884 1.00 0.00 C ATOM 0 H THR A 5 -30.242 -15.746 -50.352 1.00 0.00 H new ATOM 0 HA THR A 5 -27.605 -16.975 -50.090 1.00 0.00 H new ATOM 0 HB THR A 5 -28.694 -19.225 -49.657 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.025 -18.813 -47.236 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.614 -17.914 -47.842 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.151 -17.065 -47.547 1.00 0.00 H new ATOM 62 N PRO A 6 -28.053 -18.263 -52.274 1.00 0.00 N ATOM 63 CA PRO A 6 -28.174 -18.695 -53.692 1.00 0.00 C ATOM 64 C PRO A 6 -29.603 -19.094 -54.050 1.00 0.00 C ATOM 65 O PRO A 6 -30.209 -19.937 -53.388 1.00 0.00 O ATOM 66 CB PRO A 6 -27.217 -19.894 -53.804 1.00 0.00 C ATOM 67 CG PRO A 6 -26.596 -20.079 -52.450 1.00 0.00 C ATOM 68 CD PRO A 6 -26.836 -18.790 -51.665 1.00 0.00 C ATOM 0 HA PRO A 6 -27.925 -17.891 -54.384 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.755 -20.792 -54.109 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.452 -19.709 -54.558 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.040 -20.931 -51.936 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.529 -20.282 -52.540 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.967 -18.983 -50.600 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.001 -18.096 -51.762 1.00 0.00 H new ATOM 76 N LEU A 7 -30.133 -18.482 -55.104 1.00 0.00 N ATOM 77 CA LEU A 7 -31.490 -18.777 -55.547 1.00 0.00 C ATOM 78 C LEU A 7 -31.557 -20.156 -56.197 1.00 0.00 C ATOM 79 O LEU A 7 -31.324 -20.298 -57.398 1.00 0.00 O ATOM 80 CB LEU A 7 -31.954 -17.716 -56.548 1.00 0.00 C ATOM 81 CG LEU A 7 -31.738 -16.325 -55.953 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.506 -15.681 -56.592 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.967 -15.457 -56.232 1.00 0.00 C ATOM 0 H LEU A 7 -29.646 -17.782 -55.664 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.145 -18.768 -54.676 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.400 -17.814 -57.481 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.008 -17.862 -56.786 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.587 -16.410 -54.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.352 -14.689 -56.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.630 -16.299 -56.397 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.657 -15.596 -57.668 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.815 -14.464 -55.808 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.116 -15.373 -57.308 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.846 -15.914 -55.778 1.00 0.00 H new ATOM 95 N LYS A 8 -31.876 -21.168 -55.397 1.00 0.00 N ATOM 96 CA LYS A 8 -31.971 -22.531 -55.905 1.00 0.00 C ATOM 97 C LYS A 8 -33.294 -22.741 -56.634 1.00 0.00 C ATOM 98 O LYS A 8 -33.306 -23.110 -57.808 1.00 0.00 O ATOM 99 CB LYS A 8 -31.858 -23.528 -54.750 1.00 0.00 C ATOM 100 CG LYS A 8 -31.548 -24.920 -55.306 1.00 0.00 C ATOM 101 CD LYS A 8 -30.059 -25.222 -55.128 1.00 0.00 C ATOM 102 CE LYS A 8 -29.704 -26.505 -55.880 1.00 0.00 C ATOM 103 NZ LYS A 8 -29.802 -26.264 -57.348 1.00 0.00 N ATOM 0 H LYS A 8 -32.072 -21.071 -54.401 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.153 -22.695 -56.607 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.072 -23.216 -54.062 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.788 -23.550 -54.182 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.146 -25.671 -54.790 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.816 -24.969 -56.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.461 -24.391 -55.503 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.824 -25.332 -54.069 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -28.695 -26.824 -55.620 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -30.379 -27.309 -55.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -29.200 -26.946 -57.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -30.789 -26.381 -57.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -29.485 -25.297 -57.563 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.417 -22.526 -56.004 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.563 -20.706 -49.501 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.929 -19.495 -50.128 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.452 -19.479 -50.271 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.878 -18.275 -50.973 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.085 -19.532 -48.879 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.490 -19.693 -49.002 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.502 -20.711 -48.099 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.954 -21.929 -48.671 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.973 -20.656 -48.155 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.383 -21.859 -47.413 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.800 -21.827 -46.056 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.584 -18.349 -52.097 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.917 -19.418 -52.610 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.969 -17.020 -52.740 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.380 -22.168 -49.428 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.705 -20.646 -49.076 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.630 -17.360 -50.596 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.574 -16.440 -52.043 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.067 -16.461 -52.989 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.541 -17.208 -53.648 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.295 -21.838 -47.471 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.626 -19.734 -47.687 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.829 -20.655 -47.061 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.872 -18.604 -48.348 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.773 -20.345 -50.849 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.425 -22.597 -45.580 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.710 -22.786 -47.884 1.00 10.00 H new