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+ 176:sc= -1.37 (180deg=-1.43) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0467 USER MOD Single : A 10 A2G O4 : rot 90:sc= -0.0653 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD Single : A 11 A2G O3 : rot 94:sc= 0.0409 USER MOD Single : A 11 A2G O4 : rot 125:sc= 1.23 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.894 USER MOD Single : A 12 A2G O3 : rot 99:sc= 0.0511 USER MOD Single : A 12 A2G O4 : rot 92:sc= 0.0688 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.868 -70.359 -33.014 1.00 0.00 C HETATM 2 O ACE A 1 -68.773 -71.182 -33.160 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.754 -69.539 -31.734 1.00 0.00 C HETATM 0 H1 ACE A 1 -66.794 -69.739 -31.258 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.826 -68.478 -31.974 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.561 -69.812 -31.054 1.00 0.00 H new ATOM 7 N PRO A 2 -66.970 -70.146 -33.937 1.00 0.00 N ATOM 8 CA PRO A 2 -66.955 -70.869 -35.237 1.00 0.00 C ATOM 9 C PRO A 2 -67.187 -72.368 -35.061 1.00 0.00 C ATOM 10 O PRO A 2 -67.280 -72.865 -33.939 1.00 0.00 O ATOM 11 CB PRO A 2 -65.555 -70.600 -35.811 1.00 0.00 C ATOM 12 CG PRO A 2 -64.831 -69.741 -34.816 1.00 0.00 C ATOM 13 CD PRO A 2 -65.869 -69.190 -33.841 1.00 0.00 C ATOM 0 HA PRO A 2 -67.754 -70.527 -35.894 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.019 -71.535 -35.975 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.624 -70.098 -36.776 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.077 -70.322 -34.285 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.309 -68.928 -35.320 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.475 -69.132 -32.826 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.186 -68.184 -34.118 1.00 0.00 H new ATOM 21 N THR A 3 -67.281 -73.081 -36.179 1.00 0.00 N ATOM 22 CA THR A 3 -67.504 -74.522 -36.140 1.00 0.00 C ATOM 23 C THR A 3 -66.788 -75.209 -37.298 1.00 0.00 C ATOM 24 O THR A 3 -66.096 -74.562 -38.086 1.00 0.00 O ATOM 25 CB THR A 3 -69.004 -74.823 -36.212 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.533 -74.210 -37.368 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.707 -74.247 -34.982 1.00 0.00 C ATOM 0 H THR A 3 -67.207 -72.688 -37.117 1.00 0.00 H new ATOM 0 HA THR A 3 -67.102 -74.906 -35.202 1.00 0.00 H new ATOM 0 HB THR A 3 -69.159 -75.901 -36.246 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.774 -74.464 -35.038 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.292 -74.698 -34.081 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.557 -73.168 -34.949 1.00 0.00 H new ATOM 34 N THR A 4 -66.961 -76.523 -37.397 1.00 0.00 N ATOM 35 CA THR A 4 -66.328 -77.293 -38.462 1.00 0.00 C ATOM 36 C THR A 4 -67.295 -78.333 -39.016 1.00 0.00 C ATOM 37 O THR A 4 -68.224 -78.760 -38.331 1.00 0.00 O ATOM 38 CB THR A 4 -65.072 -77.991 -37.934 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.430 -78.794 -36.831 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.054 -76.947 -37.475 1.00 0.00 C ATOM 0 H THR A 4 -67.531 -77.075 -36.756 1.00 0.00 H new ATOM 0 HA THR A 4 -66.049 -76.607 -39.262 1.00 0.00 H new ATOM 0 HB THR A 4 -64.634 -78.601 -38.724 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.162 -77.449 -37.100 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.784 -76.308 -38.316 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.489 -76.339 -36.682 1.00 0.00 H new ATOM 47 N THR A 5 -67.071 -78.737 -40.263 1.00 0.00 N ATOM 48 CA THR A 5 -67.929 -79.730 -40.900 1.00 0.00 C ATOM 49 C THR A 5 -67.356 -81.131 -40.716 1.00 0.00 C ATOM 50 O THR A 5 -66.171 -81.296 -40.426 1.00 0.00 O ATOM 51 CB THR A 5 -68.064 -79.423 -42.393 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.824 -78.947 -42.869 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.123 -78.341 -42.607 1.00 0.00 C ATOM 0 H THR A 5 -66.309 -78.395 -40.848 1.00 0.00 H new ATOM 0 HA THR A 5 -68.912 -79.688 -40.431 1.00 0.00 H new ATOM 0 HB THR A 5 -68.358 -80.327 -42.927 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.214 -78.127 -43.672 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.082 -78.689 -42.223 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.829 -77.434 -42.079 1.00 0.00 H new ATOM 60 N PRO A 6 -68.176 -82.134 -40.879 1.00 0.00 N ATOM 61 CA PRO A 6 -67.759 -83.554 -40.735 1.00 0.00 C ATOM 62 C PRO A 6 -66.952 -84.037 -41.939 1.00 0.00 C ATOM 63 O PRO A 6 -67.472 -84.126 -43.051 1.00 0.00 O ATOM 64 CB PRO A 6 -69.079 -84.332 -40.616 1.00 0.00 C ATOM 65 CG PRO A 6 -70.189 -83.325 -40.692 1.00 0.00 C ATOM 66 CD PRO A 6 -69.593 -82.021 -41.218 1.00 0.00 C ATOM 0 HA PRO A 6 -67.107 -83.696 -39.873 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.168 -85.066 -41.417 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.120 -84.881 -39.675 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.982 -83.678 -41.352 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.636 -83.173 -39.710 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.742 -81.916 -42.293 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.051 -81.151 -40.747 1.00 0.00 H new ATOM 74 N LEU A 7 -65.681 -84.347 -41.706 1.00 0.00 N ATOM 75 CA LEU A 7 -64.813 -84.821 -42.778 1.00 0.00 C ATOM 76 C LEU A 7 -65.318 -86.152 -43.327 1.00 0.00 C ATOM 77 O LEU A 7 -65.293 -87.169 -42.636 1.00 0.00 O ATOM 78 CB LEU A 7 -63.385 -84.990 -42.258 1.00 0.00 C ATOM 79 CG LEU A 7 -62.936 -83.700 -41.569 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.898 -83.914 -40.055 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.538 -83.319 -42.064 1.00 0.00 C ATOM 0 H LEU A 7 -65.232 -84.279 -40.793 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.822 -84.083 -43.580 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.338 -85.824 -41.558 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.712 -85.228 -43.082 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.638 -82.900 -41.805 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.578 -82.994 -39.565 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.892 -84.186 -39.701 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.197 -84.714 -39.818 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.216 -82.400 -41.574 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.838 -84.120 -41.828 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.563 -83.165 -43.143 1.00 0.00 H new ATOM 93 N LYS A 8 -65.773 -86.135 -44.576 1.00 0.00 N ATOM 94 CA LYS A 8 -66.282 -87.348 -45.208 1.00 0.00 C ATOM 95 C LYS A 8 -65.130 -88.217 -45.703 1.00 0.00 C ATOM 96 O LYS A 8 -65.356 -89.286 -46.271 1.00 0.00 O ATOM 97 CB LYS A 8 -67.189 -86.982 -46.385 1.00 0.00 C ATOM 98 CG LYS A 8 -66.440 -86.047 -47.336 1.00 0.00 C ATOM 99 CD LYS A 8 -67.091 -84.663 -47.310 1.00 0.00 C ATOM 100 CE LYS A 8 -66.294 -83.707 -48.199 1.00 0.00 C ATOM 101 NZ LYS A 8 -65.222 -84.463 -48.906 1.00 0.00 N ATOM 0 H LYS A 8 -65.800 -85.303 -45.166 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.854 -87.908 -44.469 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -67.498 -87.884 -46.913 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -68.096 -86.498 -46.022 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.393 -85.974 -47.041 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.458 -86.450 -48.349 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.121 -84.728 -47.660 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -67.124 -84.284 -46.288 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -66.955 -83.230 -48.923 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -65.856 -82.912 -47.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -64.724 -83.828 -49.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -64.548 -84.842 -48.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -65.646 -85.248 -49.440 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.900 -87.821 -45.518 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.253 -75.726 -37.811 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.056 -75.147 -38.283 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.360 -74.419 -39.593 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.147 -73.807 -40.122 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.421 -73.346 -39.336 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.802 -72.752 -40.569 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.645 -73.987 -38.680 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.262 -74.878 -39.597 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.208 -74.760 -37.433 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.414 -75.475 -36.821 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.176 -74.551 -36.059 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.617 -74.213 -41.270 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.105 -75.114 -41.953 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.335 -73.511 -41.706 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.878 -75.773 -39.492 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.632 -73.164 -40.888 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.698 -73.054 -39.601 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.526 -72.444 -41.824 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.564 -73.660 -40.950 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.997 -73.927 -42.655 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.080 -76.297 -36.188 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.785 -74.069 -36.704 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.354 -73.210 -38.396 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.012 -72.582 -38.675 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.734 -75.133 -40.326 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.950 -75.009 -35.668 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.031 -75.909 -37.608 1.00 0.00 H new HETATM 147 O A2G A 11 -64.100 -80.698 -37.087 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.409 -80.172 -37.134 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.258 -80.906 -36.093 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.624 -80.395 -36.109 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.640 -80.709 -34.709 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.352 -81.485 -33.757 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.177 -81.155 -34.739 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.113 -82.556 -34.965 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.446 -80.423 -35.866 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.004 -80.928 -35.959 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.004 -82.293 -36.347 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.663 -81.220 -36.199 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.541 -82.442 -36.272 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.040 -80.580 -36.065 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.553 -82.736 -35.749 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.908 -82.352 -33.644 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.785 -79.389 -36.050 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.123 -80.095 -35.092 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.175 -79.838 -36.852 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.808 -81.348 -36.155 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.504 -80.812 -34.997 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.447 -79.352 -35.664 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.705 -80.920 -33.785 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.695 -79.656 -34.432 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.283 -81.969 -36.331 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.081 -82.616 -36.408 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.445 -80.334 -36.682 1.00 0.00 H new HETATM 175 O A2G A 12 -66.650 -80.037 -44.925 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.126 -79.913 -43.621 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.666 -79.471 -43.733 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.080 -79.336 -42.405 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.602 -78.135 -44.475 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.245 -77.781 -44.697 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.321 -78.263 -45.820 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.606 -79.160 -46.655 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.736 -78.798 -45.591 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.431 -79.012 -46.938 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.798 -78.644 -46.829 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.083 -80.122 -42.011 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.598 -80.999 -42.725 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.568 -79.897 -40.593 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.961 -80.066 -46.541 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.991 -78.016 -45.614 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.441 -78.626 -41.767 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.201 -78.875 -40.497 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.378 -80.060 -39.882 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.757 -80.595 -40.385 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.347 -80.056 -47.241 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.304 -78.083 -44.996 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.374 -77.285 -46.299 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.086 -77.364 -43.876 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.100 -80.221 -44.286 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.243 -78.779 -47.692 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.943 -78.416 -47.710 1.00 0.00 H new