USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=10 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+ -160:sc= 0 (180deg=-0.453) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0566 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0595 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0417 USER MOD Single : A 11 A2G O3 : rot 97:sc= 0.0559 USER MOD Single : A 11 A2G O4 : rot 140:sc= 0.514 USER MOD Single : A 11 A2G O6 : rot 27:sc= 0.952 USER MOD Single : A 12 A2G O3 : rot 95:sc= 0.0566 USER MOD Single : A 12 A2G O4 : rot 86:sc= 0.0649 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.796 -70.791 -34.278 1.00 0.00 C HETATM 2 O ACE A 1 -68.603 -71.722 -34.309 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.774 -69.814 -33.107 1.00 0.00 C HETATM 0 H1 ACE A 1 -66.797 -69.846 -32.625 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.966 -68.805 -33.471 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.543 -70.092 -32.387 1.00 0.00 H new ATOM 7 N PRO A 2 -66.928 -70.593 -35.232 1.00 0.00 N ATOM 8 CA PRO A 2 -66.834 -71.464 -36.434 1.00 0.00 C ATOM 9 C PRO A 2 -66.903 -72.946 -36.075 1.00 0.00 C ATOM 10 O PRO A 2 -66.258 -73.395 -35.129 1.00 0.00 O ATOM 11 CB PRO A 2 -65.470 -71.116 -37.054 1.00 0.00 C ATOM 12 CG PRO A 2 -64.846 -70.069 -36.178 1.00 0.00 C ATOM 13 CD PRO A 2 -65.940 -69.517 -35.268 1.00 0.00 C ATOM 0 HA PRO A 2 -67.666 -71.294 -37.118 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.835 -72.000 -37.111 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.592 -70.745 -38.072 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.036 -70.497 -35.587 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.413 -69.272 -36.783 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.558 -69.290 -34.273 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.365 -68.595 -35.665 1.00 0.00 H new ATOM 21 N THR A 3 -67.692 -73.698 -36.837 1.00 0.00 N ATOM 22 CA THR A 3 -67.837 -75.127 -36.589 1.00 0.00 C ATOM 23 C THR A 3 -66.858 -75.922 -37.447 1.00 0.00 C ATOM 24 O THR A 3 -65.971 -75.353 -38.082 1.00 0.00 O ATOM 25 CB THR A 3 -69.269 -75.568 -36.904 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.976 -74.465 -37.426 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.961 -76.036 -35.623 1.00 0.00 C ATOM 0 H THR A 3 -68.236 -73.345 -37.624 1.00 0.00 H new ATOM 0 HA THR A 3 -67.620 -75.319 -35.538 1.00 0.00 H new ATOM 0 HB THR A 3 -69.249 -76.386 -37.624 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.980 -76.349 -35.853 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.411 -76.876 -35.198 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.986 -75.218 -34.903 1.00 0.00 H new ATOM 34 N THR A 4 -67.027 -77.241 -37.461 1.00 0.00 N ATOM 35 CA THR A 4 -66.152 -78.105 -38.246 1.00 0.00 C ATOM 36 C THR A 4 -66.959 -79.199 -38.936 1.00 0.00 C ATOM 37 O THR A 4 -67.897 -79.749 -38.360 1.00 0.00 O ATOM 38 CB THR A 4 -65.096 -78.740 -37.339 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.752 -79.428 -36.296 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.210 -77.652 -36.731 1.00 0.00 C ATOM 0 H THR A 4 -67.756 -77.731 -36.942 1.00 0.00 H new ATOM 0 HA THR A 4 -65.660 -77.499 -39.007 1.00 0.00 H new ATOM 0 HB THR A 4 -64.479 -79.424 -37.922 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.460 -78.111 -36.086 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.713 -77.099 -37.529 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.824 -76.969 -36.144 1.00 0.00 H new ATOM 47 N THR A 5 -66.587 -79.511 -40.174 1.00 0.00 N ATOM 48 CA THR A 5 -67.283 -80.542 -40.933 1.00 0.00 C ATOM 49 C THR A 5 -66.592 -81.891 -40.765 1.00 0.00 C ATOM 50 O THR A 5 -65.455 -81.964 -40.298 1.00 0.00 O ATOM 51 CB THR A 5 -67.317 -80.165 -42.416 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.255 -79.274 -42.679 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.639 -79.468 -42.744 1.00 0.00 C ATOM 0 H THR A 5 -65.813 -79.068 -40.669 1.00 0.00 H new ATOM 0 HA THR A 5 -68.302 -80.620 -40.554 1.00 0.00 H new ATOM 0 HB THR A 5 -67.222 -81.065 -43.024 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.658 -79.202 -43.801 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.469 -80.140 -42.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.734 -78.565 -42.141 1.00 0.00 H new ATOM 60 N PRO A 6 -67.259 -82.949 -41.137 1.00 0.00 N ATOM 61 CA PRO A 6 -66.712 -84.329 -41.036 1.00 0.00 C ATOM 62 C PRO A 6 -65.680 -84.615 -42.123 1.00 0.00 C ATOM 63 O PRO A 6 -65.605 -85.729 -42.644 1.00 0.00 O ATOM 64 CB PRO A 6 -67.940 -85.241 -41.196 1.00 0.00 C ATOM 65 CG PRO A 6 -69.131 -84.345 -41.376 1.00 0.00 C ATOM 66 CD PRO A 6 -68.610 -82.946 -41.695 1.00 0.00 C ATOM 0 HA PRO A 6 -66.189 -84.486 -40.092 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -67.821 -85.901 -42.055 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.065 -85.877 -40.320 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.767 -84.710 -42.182 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.740 -84.330 -40.472 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.600 -82.756 -42.768 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.230 -82.173 -41.240 1.00 0.00 H new ATOM 74 N LEU A 7 -64.886 -83.604 -42.460 1.00 0.00 N ATOM 75 CA LEU A 7 -63.864 -83.759 -43.488 1.00 0.00 C ATOM 76 C LEU A 7 -64.185 -84.947 -44.390 1.00 0.00 C ATOM 77 O LEU A 7 -63.777 -86.075 -44.115 1.00 0.00 O ATOM 78 CB LEU A 7 -62.495 -83.966 -42.836 1.00 0.00 C ATOM 79 CG LEU A 7 -62.221 -82.828 -41.853 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.590 -83.274 -40.438 1.00 0.00 C ATOM 81 CD2 LEU A 7 -60.735 -82.463 -41.900 1.00 0.00 C ATOM 0 H LEU A 7 -64.930 -82.676 -42.040 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.845 -82.853 -44.094 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.469 -84.924 -42.316 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -61.718 -83.996 -43.599 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.820 -81.959 -42.127 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.394 -82.462 -39.738 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.647 -83.536 -40.403 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.992 -84.143 -40.163 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.537 -81.651 -41.200 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.138 -83.333 -41.626 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.470 -82.145 -42.908 1.00 0.00 H new ATOM 93 N LYS A 8 -64.918 -84.684 -45.467 1.00 0.00 N ATOM 94 CA LYS A 8 -65.288 -85.739 -46.403 1.00 0.00 C ATOM 95 C LYS A 8 -65.684 -85.146 -47.751 1.00 0.00 C ATOM 96 O LYS A 8 -66.235 -85.845 -48.600 1.00 0.00 O ATOM 97 CB LYS A 8 -66.455 -86.552 -45.839 1.00 0.00 C ATOM 98 CG LYS A 8 -67.759 -85.772 -46.025 1.00 0.00 C ATOM 99 CD LYS A 8 -68.827 -86.329 -45.083 1.00 0.00 C ATOM 100 CE LYS A 8 -70.197 -86.248 -45.759 1.00 0.00 C ATOM 101 NZ LYS A 8 -70.436 -84.854 -46.231 1.00 0.00 N ATOM 0 H LYS A 8 -65.265 -83.757 -45.712 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.426 -86.391 -46.545 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.520 -87.515 -46.346 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.290 -86.759 -44.782 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -67.594 -84.714 -45.820 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -68.096 -85.848 -47.059 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.597 -87.363 -44.826 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -68.836 -85.764 -44.151 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -70.241 -86.941 -46.599 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -70.978 -86.545 -45.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -71.455 -84.706 -46.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -70.086 -84.182 -45.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -69.934 -84.701 -47.129 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.432 -83.890 -47.999 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.298 -74.553 -37.205 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.192 -74.840 -38.032 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.347 -74.045 -39.330 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.225 -74.317 -40.221 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.407 -72.553 -38.999 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.679 -71.816 -40.182 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.515 -72.301 -37.975 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.777 -72.577 -38.567 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.309 -73.214 -36.765 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.462 -73.031 -35.777 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.041 -71.747 -35.957 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.411 -74.899 -41.401 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.520 -75.242 -41.812 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.154 -75.177 -42.220 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.024 -73.509 -38.392 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.645 -71.673 -40.264 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.282 -74.056 -39.934 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.639 -74.239 -42.426 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.493 -75.838 -41.659 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.431 -75.653 -43.161 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.099 -73.138 -34.755 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.367 -72.964 -36.276 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.483 -71.260 -37.654 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.451 -72.235 -38.584 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.267 -74.343 -39.832 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.781 -71.630 -35.325 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.213 -73.805 -35.931 1.00 0.00 H new HETATM 147 O A2G A 11 -64.432 -81.342 -36.081 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.692 -80.829 -36.452 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.751 -81.457 -35.545 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.075 -80.960 -35.898 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.431 -81.113 -34.089 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.332 -81.798 -33.231 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.997 -81.540 -33.767 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.902 -82.956 -33.819 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.041 -80.927 -34.791 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.617 -81.421 -34.528 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.459 -82.723 -35.071 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.020 -81.779 -36.345 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.846 -82.990 -36.488 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.346 -81.131 -36.731 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.054 -83.212 -34.238 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.909 -82.617 -32.899 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.279 -79.965 -35.800 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.771 -80.627 -35.863 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.178 -80.404 -37.526 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.037 -81.898 -37.081 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.418 -81.436 -33.456 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.071 -79.840 -34.713 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.730 -81.194 -32.768 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.533 -80.038 -33.939 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.744 -82.539 -35.674 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.082 -82.844 -35.818 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.895 -80.738 -34.977 1.00 0.00 H new HETATM 175 O A2G A 12 -65.497 -79.984 -44.769 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.204 -79.885 -43.394 1.00 0.00 C HETATM 177 C2 A2G A 12 -63.951 -79.021 -43.232 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.606 -78.896 -41.820 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.213 -77.639 -43.834 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.017 -76.875 -43.805 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.684 -77.795 -45.282 1.00 0.00 C HETATM 182 O4 A2G A 12 -63.626 -78.323 -46.069 1.00 0.00 O HETATM 183 C5 A2G A 12 -65.879 -78.749 -45.330 1.00 0.00 C HETATM 184 C6 A2G A 12 -66.300 -78.978 -46.783 1.00 0.00 C HETATM 185 O6 A2G A 12 -67.714 -79.073 -46.858 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.446 -79.345 -41.355 1.00 0.00 C HETATM 187 O7 A2G A 12 -61.600 -79.885 -42.069 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.223 -79.203 -39.853 1.00 0.00 C HETATM 0 HO4 A2G A 12 -63.635 -79.301 -46.015 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.558 -76.954 -44.667 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.267 -78.456 -41.179 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.270 -78.150 -39.576 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.995 -79.754 -39.317 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.244 -79.603 -39.591 1.00 0.00 H new HETATM 0 H6 A2G A 12 -65.843 -79.891 -47.165 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.711 -78.318 -44.773 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.980 -76.822 -45.675 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.983 -77.130 -43.254 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.116 -79.491 -43.751 1.00 0.00 H new HETATM 0 H15 A2G A 12 -67.983 -79.218 -47.789 1.00 0.00 H new HETATM 0 H14 A2G A 12 -65.947 -78.158 -47.408 1.00 0.00 H new