USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 103 hydrogens (47 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0528 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0697 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0689 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0673 USER MOD Single : A 11 A2G O4 : rot 142:sc= 0.695 USER MOD Single : A 11 A2G O6 : rot 25:sc= 0.911 USER MOD Single : A 12 A2G O3 : rot 86:sc= 0.0549 USER MOD Single : A 12 A2G O4 : rot 82:sc= 0.0506 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -66.345 -71.338 -33.111 1.00 0.00 C HETATM 2 O ACE A 1 -67.143 -72.233 -32.837 1.00 0.00 O HETATM 3 CH3 ACE A 1 -65.566 -70.621 -32.012 1.00 0.00 C HETATM 0 H1 ACE A 1 -64.497 -70.761 -32.173 1.00 0.00 H new HETATM 0 H2 ACE A 1 -65.800 -69.557 -32.035 1.00 0.00 H new HETATM 0 H3 ACE A 1 -65.843 -71.033 -31.042 1.00 0.00 H new ATOM 7 N PRO A 2 -66.125 -70.956 -34.338 1.00 0.00 N ATOM 8 CA PRO A 2 -66.810 -71.560 -35.512 1.00 0.00 C ATOM 9 C PRO A 2 -66.853 -73.084 -35.426 1.00 0.00 C ATOM 10 O PRO A 2 -66.079 -73.696 -34.690 1.00 0.00 O ATOM 11 CB PRO A 2 -65.979 -71.104 -36.721 1.00 0.00 C ATOM 12 CG PRO A 2 -64.854 -70.266 -36.188 1.00 0.00 C ATOM 13 CD PRO A 2 -65.195 -69.903 -34.744 1.00 0.00 C ATOM 0 HA PRO A 2 -67.851 -71.244 -35.575 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.594 -71.963 -37.270 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.592 -70.530 -37.416 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.913 -70.814 -36.233 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.728 -69.366 -36.790 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.306 -69.887 -34.113 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.652 -68.916 -34.675 1.00 0.00 H new ATOM 21 N THR A 3 -67.760 -73.689 -36.185 1.00 0.00 N ATOM 22 CA THR A 3 -67.895 -75.141 -36.187 1.00 0.00 C ATOM 23 C THR A 3 -67.073 -75.754 -37.317 1.00 0.00 C ATOM 24 O THR A 3 -66.288 -75.065 -37.969 1.00 0.00 O ATOM 25 CB THR A 3 -69.365 -75.530 -36.354 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.124 -74.356 -36.539 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.859 -76.243 -35.094 1.00 0.00 C ATOM 0 H THR A 3 -68.408 -73.201 -36.803 1.00 0.00 H new ATOM 0 HA THR A 3 -67.525 -75.522 -35.235 1.00 0.00 H new ATOM 0 HB THR A 3 -69.472 -76.194 -37.212 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.906 -76.518 -35.218 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.265 -77.142 -34.928 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.758 -75.578 -34.236 1.00 0.00 H new ATOM 34 N THR A 4 -67.259 -77.050 -37.543 1.00 0.00 N ATOM 35 CA THR A 4 -66.531 -77.745 -38.597 1.00 0.00 C ATOM 36 C THR A 4 -67.450 -78.709 -39.339 1.00 0.00 C ATOM 37 O THR A 4 -68.438 -79.191 -38.784 1.00 0.00 O ATOM 38 CB THR A 4 -65.353 -78.518 -37.997 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.396 -78.383 -36.593 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.036 -77.935 -38.510 1.00 0.00 C ATOM 0 H THR A 4 -67.904 -77.637 -37.014 1.00 0.00 H new ATOM 0 HA THR A 4 -66.157 -77.003 -39.303 1.00 0.00 H new ATOM 0 HB THR A 4 -65.419 -79.568 -38.283 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.201 -78.488 -38.080 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.002 -78.013 -39.597 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.964 -76.887 -38.219 1.00 0.00 H new ATOM 47 N THR A 5 -67.119 -78.986 -40.596 1.00 0.00 N ATOM 48 CA THR A 5 -67.924 -79.895 -41.404 1.00 0.00 C ATOM 49 C THR A 5 -67.373 -81.315 -41.324 1.00 0.00 C ATOM 50 O THR A 5 -66.215 -81.524 -40.963 1.00 0.00 O ATOM 51 CB THR A 5 -67.930 -79.429 -42.862 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.614 -79.077 -43.228 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.830 -78.202 -43.011 1.00 0.00 C ATOM 0 H THR A 5 -66.306 -78.598 -41.074 1.00 0.00 H new ATOM 0 HA THR A 5 -68.943 -79.891 -41.016 1.00 0.00 H new ATOM 0 HB THR A 5 -68.303 -80.230 -43.500 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.830 -77.875 -44.051 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.846 -78.458 -42.711 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.456 -77.397 -42.378 1.00 0.00 H new ATOM 60 N PRO A 6 -68.183 -82.284 -41.655 1.00 0.00 N ATOM 61 CA PRO A 6 -67.785 -83.717 -41.629 1.00 0.00 C ATOM 62 C PRO A 6 -66.889 -84.083 -42.809 1.00 0.00 C ATOM 63 O PRO A 6 -67.273 -83.915 -43.967 1.00 0.00 O ATOM 64 CB PRO A 6 -69.115 -84.485 -41.695 1.00 0.00 C ATOM 65 CG PRO A 6 -70.210 -83.462 -41.751 1.00 0.00 C ATOM 66 CD PRO A 6 -69.569 -82.119 -42.089 1.00 0.00 C ATOM 0 HA PRO A 6 -67.203 -83.956 -40.739 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.145 -85.130 -42.573 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.233 -85.128 -40.823 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.950 -83.734 -42.504 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.732 -83.408 -40.796 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.633 -81.901 -43.155 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.058 -81.298 -41.566 1.00 0.00 H new ATOM 74 N LEU A 7 -65.696 -84.583 -42.507 1.00 0.00 N ATOM 75 CA LEU A 7 -64.754 -84.969 -43.552 1.00 0.00 C ATOM 76 C LEU A 7 -65.317 -86.116 -44.384 1.00 0.00 C ATOM 77 O LEU A 7 -65.703 -87.154 -43.847 1.00 0.00 O ATOM 78 CB LEU A 7 -63.425 -85.396 -42.925 1.00 0.00 C ATOM 79 CG LEU A 7 -62.908 -84.281 -42.013 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.037 -84.715 -40.552 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.438 -84.003 -42.334 1.00 0.00 C ATOM 0 H LEU A 7 -65.360 -84.730 -41.555 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.590 -84.110 -44.202 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.559 -86.315 -42.354 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.695 -85.610 -43.705 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.494 -83.377 -42.176 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.669 -83.921 -39.903 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.084 -84.915 -40.323 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.451 -85.619 -40.388 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.068 -83.209 -41.685 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.852 -84.908 -42.170 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.345 -83.694 -43.375 1.00 0.00 H new ATOM 93 N LYS A 8 -65.361 -85.920 -45.698 1.00 0.00 N ATOM 94 CA LYS A 8 -65.881 -86.945 -46.596 1.00 0.00 C ATOM 95 C LYS A 8 -67.159 -87.556 -46.031 1.00 0.00 C ATOM 96 O LYS A 8 -67.986 -86.847 -45.458 1.00 0.00 O ATOM 97 CB LYS A 8 -64.834 -88.043 -46.796 1.00 0.00 C ATOM 98 CG LYS A 8 -63.620 -87.465 -47.526 1.00 0.00 C ATOM 99 CD LYS A 8 -63.706 -87.814 -49.013 1.00 0.00 C ATOM 100 CE LYS A 8 -62.543 -87.156 -49.760 1.00 0.00 C ATOM 101 NZ LYS A 8 -63.074 -86.118 -50.690 1.00 0.00 N ATOM 0 H LYS A 8 -65.046 -85.068 -46.162 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.108 -86.479 -47.555 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.531 -88.451 -45.832 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.260 -88.865 -47.371 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -63.585 -86.383 -47.397 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -62.701 -87.866 -47.100 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -63.672 -88.895 -49.146 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.656 -87.472 -49.423 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -61.850 -86.704 -49.050 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -61.983 -87.907 -50.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -62.285 -85.670 -51.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -63.719 -86.562 -51.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -63.590 -85.396 -50.147 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.372 -88.837 -46.159 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.421 -74.375 -36.124 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.403 -74.618 -37.071 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.626 -73.684 -38.263 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.597 -73.905 -39.272 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.586 -72.234 -37.779 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.920 -71.367 -38.852 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.593 -72.048 -36.641 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.910 -72.210 -37.144 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.330 -73.090 -35.551 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.388 -72.967 -34.454 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.900 -71.643 -34.438 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.916 -74.276 -40.508 1.00 0.00 C HETATM 131 O7 A2G A 10 -72.077 -74.455 -40.876 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.750 -74.496 -41.467 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.186 -73.145 -37.043 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.884 -71.191 -38.843 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.616 -73.773 -39.025 1.00 0.00 H new HETATM 0 H8B A2G A 10 -69.182 -73.571 -41.568 1.00 0.00 H new HETATM 0 H8A A2G A 10 -69.100 -75.279 -41.076 1.00 0.00 H new HETATM 0 H8 A2G A 10 -70.133 -74.795 -42.443 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.953 -73.212 -33.485 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.340 -72.930 -35.123 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.486 -71.048 -36.220 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.584 -71.999 -37.420 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.599 -73.891 -38.710 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.580 -71.563 -33.736 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.195 -73.678 -34.630 1.00 0.00 H new HETATM 147 O A2G A 11 -64.042 -79.061 -34.817 1.00 0.00 O HETATM 148 C1 A2G A 11 -64.804 -79.477 -35.928 1.00 0.00 C HETATM 149 C2 A2G A 11 -65.919 -80.395 -35.426 1.00 0.00 C HETATM 150 N2 A2G A 11 -66.728 -80.859 -36.545 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.791 -79.629 -34.428 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.739 -80.516 -33.853 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.910 -79.041 -33.322 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.365 -80.095 -32.541 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.771 -78.228 -33.944 1.00 0.00 C HETATM 156 C6 A2G A 11 -63.832 -77.732 -32.842 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.957 -78.782 -32.458 1.00 0.00 O HETATM 158 C7 A2G A 11 -66.857 -82.155 -36.809 1.00 0.00 C HETATM 159 O7 A2G A 11 -66.313 -83.034 -36.140 1.00 0.00 O HETATM 160 C8 A2G A 11 -67.737 -82.515 -38.002 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.443 -79.875 -32.293 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -67.370 -80.900 -33.030 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.204 -80.177 -37.136 1.00 0.00 H new HETATM 0 H8B A2G A 11 -68.747 -82.140 -37.835 1.00 0.00 H new HETATM 0 H8A A2G A 11 -67.327 -82.064 -38.906 1.00 0.00 H new HETATM 0 H8 A2G A 11 -67.766 -83.598 -38.119 1.00 0.00 H new HETATM 0 H6 A2G A 11 -64.410 -77.393 -31.982 1.00 0.00 H new HETATM 0 H5 A2G A 11 -65.184 -77.377 -34.485 1.00 0.00 H new HETATM 0 H4 A2G A 11 -66.514 -78.390 -32.689 1.00 0.00 H new HETATM 0 H3 A2G A 11 -67.310 -78.822 -34.945 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.480 -81.262 -34.933 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.865 -79.418 -33.198 1.00 0.00 H new HETATM 0 H14 A2G A 11 -63.257 -76.877 -33.197 1.00 0.00 H new HETATM 175 O A2G A 12 -66.504 -80.032 -45.355 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.999 -80.053 -44.039 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.501 -79.752 -44.097 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.933 -79.770 -42.754 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.289 -78.380 -44.740 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.899 -78.149 -44.915 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.988 -78.341 -46.100 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.346 -79.243 -46.988 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.454 -78.747 -45.932 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.136 -78.794 -47.300 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.456 -78.284 -47.189 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.991 -80.645 -42.418 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.543 -81.483 -43.201 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.459 -80.547 -40.993 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.682 -80.150 -46.832 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.608 -78.534 -45.768 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.264 -79.099 -42.061 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.023 -79.561 -40.834 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.276 -80.700 -40.288 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.697 -81.310 -40.836 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.161 -79.819 -47.671 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.963 -78.023 -45.296 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.935 -77.331 -46.507 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.707 -77.608 -44.095 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.000 -80.514 -44.694 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.893 -78.313 -48.066 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.568 -78.207 -48.022 1.00 0.00 H new