USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0.0444 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0952 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.106 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0898 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.344 -12.378 -46.409 1.00 0.00 C HETATM 2 O ACE A 1 -29.035 -12.871 -47.300 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.843 -12.635 -46.348 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.308 -11.688 -46.420 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.595 -13.121 -45.404 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.550 -13.280 -47.176 1.00 0.00 H new ATOM 7 N PRO A 2 -28.854 -11.618 -45.478 1.00 0.00 N ATOM 8 CA PRO A 2 -30.302 -11.281 -45.407 1.00 0.00 C ATOM 9 C PRO A 2 -30.868 -10.903 -46.773 1.00 0.00 C ATOM 10 O PRO A 2 -32.084 -10.885 -46.968 1.00 0.00 O ATOM 11 CB PRO A 2 -30.372 -10.091 -44.438 1.00 0.00 C ATOM 12 CG PRO A 2 -28.969 -9.798 -43.998 1.00 0.00 C ATOM 13 CD PRO A 2 -28.105 -10.996 -44.388 1.00 0.00 C ATOM 0 HA PRO A 2 -30.897 -12.132 -45.074 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.812 -9.222 -44.927 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.003 -10.328 -43.581 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.600 -8.889 -44.473 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.932 -9.633 -42.921 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.111 -10.686 -44.710 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.969 -11.682 -43.552 1.00 0.00 H new ATOM 21 N THR A 3 -29.980 -10.602 -47.714 1.00 0.00 N ATOM 22 CA THR A 3 -30.400 -10.226 -49.058 1.00 0.00 C ATOM 23 C THR A 3 -30.545 -11.462 -49.941 1.00 0.00 C ATOM 24 O THR A 3 -31.609 -11.710 -50.506 1.00 0.00 O ATOM 25 CB THR A 3 -29.374 -9.273 -49.677 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.064 -9.716 -49.354 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.588 -7.861 -49.127 1.00 0.00 C ATOM 0 H THR A 3 -28.970 -10.611 -47.572 1.00 0.00 H new ATOM 0 HA THR A 3 -31.367 -9.727 -48.990 1.00 0.00 H new ATOM 0 HB THR A 3 -29.497 -9.260 -50.760 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.406 -9.108 -49.751 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.857 -7.184 -49.569 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.594 -7.522 -49.376 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.466 -7.870 -48.044 1.00 0.00 H new ATOM 35 N THR A 4 -29.468 -12.232 -50.053 1.00 0.00 N ATOM 36 CA THR A 4 -29.488 -13.440 -50.869 1.00 0.00 C ATOM 37 C THR A 4 -28.515 -14.477 -50.315 1.00 0.00 C ATOM 38 O THR A 4 -27.578 -14.138 -49.592 1.00 0.00 O ATOM 39 CB THR A 4 -29.112 -13.101 -52.314 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.463 -11.839 -52.347 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.375 -13.053 -53.175 1.00 0.00 C ATOM 0 H THR A 4 -28.577 -12.043 -49.593 1.00 0.00 H new ATOM 0 HA THR A 4 -30.495 -13.856 -50.845 1.00 0.00 H new ATOM 0 HB THR A 4 -28.440 -13.865 -52.705 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.220 -11.620 -53.271 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.105 -12.812 -54.203 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.871 -14.023 -53.148 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.050 -12.290 -52.788 1.00 0.00 H new ATOM 49 N THR A 5 -28.746 -15.739 -50.658 1.00 0.00 N ATOM 50 CA THR A 5 -27.886 -16.819 -50.188 1.00 0.00 C ATOM 51 C THR A 5 -27.831 -17.948 -51.213 1.00 0.00 C ATOM 52 O THR A 5 -28.720 -18.082 -52.054 1.00 0.00 O ATOM 53 CB THR A 5 -28.402 -17.356 -48.852 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.802 -17.178 -48.812 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.766 -16.568 -47.708 1.00 0.00 C ATOM 0 H THR A 5 -29.516 -16.039 -51.256 1.00 0.00 H new ATOM 0 HA THR A 5 -26.880 -16.423 -50.052 1.00 0.00 H new ATOM 0 HB THR A 5 -28.149 -18.411 -48.750 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.133 -16.950 -46.755 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.682 -16.677 -47.749 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.028 -15.514 -47.802 1.00 0.00 H new ATOM 62 N PRO A 6 -26.803 -18.750 -51.155 1.00 0.00 N ATOM 63 CA PRO A 6 -26.609 -19.888 -52.093 1.00 0.00 C ATOM 64 C PRO A 6 -27.892 -20.692 -52.293 1.00 0.00 C ATOM 65 O PRO A 6 -28.052 -21.772 -51.725 1.00 0.00 O ATOM 66 CB PRO A 6 -25.522 -20.751 -51.435 1.00 0.00 C ATOM 67 CG PRO A 6 -25.145 -20.077 -50.148 1.00 0.00 C ATOM 68 CD PRO A 6 -25.713 -18.659 -50.186 1.00 0.00 C ATOM 0 HA PRO A 6 -26.327 -19.542 -53.087 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.891 -21.760 -51.248 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.655 -20.845 -52.089 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.545 -20.627 -49.296 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.062 -20.053 -50.031 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.073 -18.345 -49.206 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.960 -17.934 -50.496 1.00 0.00 H new ATOM 76 N LEU A 7 -28.798 -20.159 -53.106 1.00 0.00 N ATOM 77 CA LEU A 7 -30.060 -20.838 -53.379 1.00 0.00 C ATOM 78 C LEU A 7 -30.778 -20.185 -54.555 1.00 0.00 C ATOM 79 O LEU A 7 -30.143 -19.712 -55.498 1.00 0.00 O ATOM 80 CB LEU A 7 -30.956 -20.788 -52.140 1.00 0.00 C ATOM 81 CG LEU A 7 -31.917 -21.979 -52.157 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.272 -23.166 -51.439 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.214 -21.596 -51.443 1.00 0.00 C ATOM 0 H LEU A 7 -28.684 -19.265 -53.584 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.845 -21.876 -53.632 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.347 -20.811 -51.236 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.518 -19.854 -52.122 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.136 -22.254 -53.189 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.956 -24.014 -51.451 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.347 -23.439 -51.946 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.053 -22.892 -50.407 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.899 -22.443 -51.454 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.994 -21.321 -50.411 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.674 -20.750 -51.954 1.00 0.00 H new ATOM 95 N LYS A 8 -32.106 -20.164 -54.493 1.00 0.00 N ATOM 96 CA LYS A 8 -32.902 -19.568 -55.560 1.00 0.00 C ATOM 97 C LYS A 8 -34.309 -19.253 -55.066 1.00 0.00 C ATOM 98 O LYS A 8 -35.037 -18.490 -55.703 1.00 0.00 O ATOM 99 CB LYS A 8 -32.979 -20.524 -56.752 1.00 0.00 C ATOM 100 CG LYS A 8 -32.933 -19.722 -58.053 1.00 0.00 C ATOM 101 CD LYS A 8 -33.465 -20.580 -59.202 1.00 0.00 C ATOM 102 CE LYS A 8 -33.068 -19.950 -60.539 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.822 -20.593 -61.041 1.00 0.00 N ATOM 0 H LYS A 8 -32.650 -20.550 -53.721 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.422 -18.640 -55.870 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.150 -21.231 -56.719 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.898 -21.108 -56.705 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.531 -18.816 -57.955 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.910 -19.408 -58.263 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.063 -21.591 -59.131 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.550 -20.663 -59.135 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.872 -20.074 -61.265 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.913 -18.878 -60.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.552 -20.165 -61.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.057 -20.452 -60.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.986 -21.611 -61.173 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.742 -19.801 -53.963 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.316 -19.366 -48.179 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.452 -18.381 -49.178 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.947 -18.116 -49.378 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.154 -17.156 -50.461 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.548 -17.594 -48.072 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.961 -17.526 -48.197 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.183 -18.543 -46.928 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.874 -19.771 -47.095 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.674 -18.802 -46.936 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.316 -19.794 -45.829 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.005 -19.444 -44.638 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.870 -17.474 -51.534 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.395 -18.576 -51.687 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.916 -16.428 -52.643 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.383 -20.340 -47.724 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.360 -18.350 -47.847 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.741 -16.226 -50.392 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.347 -15.505 -52.255 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.905 -16.233 -53.002 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.528 -16.797 -53.466 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.240 -19.788 -45.654 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.143 -17.864 -46.774 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.467 -18.090 -45.978 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.153 -16.601 -47.861 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.445 -19.046 -49.653 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.777 -20.081 -43.929 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.584 -20.806 -46.133 1.00 10.00 H new