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 87:sc= 0.0784 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0813 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0543 USER MOD Single : A 11 A2G O3 : rot 85:sc= 0.057 USER MOD Single : A 11 A2G O4 : rot 176:sc= 0.983 USER MOD Single : A 11 A2G O6 : rot 35:sc= 0.673! USER MOD Single : A 12 A2G O3 : rot 94:sc= 0.0524 USER MOD Single : A 12 A2G O4 : rot 85:sc= 0.0611 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.364 -71.750 -32.817 1.00 0.00 C HETATM 2 O ACE A 1 -68.340 -72.493 -32.931 1.00 0.00 O HETATM 3 CH3 ACE A 1 -66.957 -71.193 -31.458 1.00 0.00 C HETATM 0 H1 ACE A 1 -65.945 -71.519 -31.220 1.00 0.00 H new HETATM 0 H2 ACE A 1 -66.991 -70.104 -31.486 1.00 0.00 H new HETATM 0 H3 ACE A 1 -67.645 -71.557 -30.695 1.00 0.00 H new ATOM 7 N PRO A 2 -66.633 -71.404 -33.842 1.00 0.00 N ATOM 8 CA PRO A 2 -66.909 -71.869 -35.228 1.00 0.00 C ATOM 9 C PRO A 2 -67.225 -73.361 -35.280 1.00 0.00 C ATOM 10 O PRO A 2 -66.746 -74.135 -34.450 1.00 0.00 O ATOM 11 CB PRO A 2 -65.616 -71.559 -36.001 1.00 0.00 C ATOM 12 CG PRO A 2 -64.661 -70.936 -35.026 1.00 0.00 C ATOM 13 CD PRO A 2 -65.463 -70.530 -33.791 1.00 0.00 C ATOM 0 HA PRO A 2 -67.784 -71.374 -35.650 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.194 -72.469 -36.427 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.816 -70.882 -36.831 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.874 -71.641 -34.757 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.174 -70.067 -35.469 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.891 -70.678 -32.875 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.746 -69.478 -33.824 1.00 0.00 H new ATOM 21 N THR A 3 -68.035 -73.757 -36.256 1.00 0.00 N ATOM 22 CA THR A 3 -68.408 -75.158 -36.405 1.00 0.00 C ATOM 23 C THR A 3 -67.478 -75.859 -37.391 1.00 0.00 C ATOM 24 O THR A 3 -66.721 -75.211 -38.113 1.00 0.00 O ATOM 25 CB THR A 3 -69.853 -75.264 -36.900 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.349 -73.963 -37.123 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.716 -75.948 -35.839 1.00 0.00 C ATOM 0 H THR A 3 -68.443 -73.132 -36.951 1.00 0.00 H new ATOM 0 HA THR A 3 -68.320 -75.643 -35.433 1.00 0.00 H new ATOM 0 HB THR A 3 -69.883 -75.847 -37.820 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.743 -76.021 -36.197 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.328 -76.948 -35.644 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.693 -75.364 -34.919 1.00 0.00 H new ATOM 34 N THR A 4 -67.540 -77.186 -37.412 1.00 0.00 N ATOM 35 CA THR A 4 -66.697 -77.964 -38.313 1.00 0.00 C ATOM 36 C THR A 4 -67.489 -79.113 -38.928 1.00 0.00 C ATOM 37 O THR A 4 -68.312 -79.740 -38.261 1.00 0.00 O ATOM 38 CB THR A 4 -65.493 -78.522 -37.550 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.964 -79.272 -36.452 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.631 -77.370 -37.028 1.00 0.00 C ATOM 0 H THR A 4 -68.159 -77.741 -36.821 1.00 0.00 H new ATOM 0 HA THR A 4 -66.349 -77.309 -39.112 1.00 0.00 H new ATOM 0 HB THR A 4 -64.897 -79.148 -38.214 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.775 -77.773 -36.486 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.279 -76.770 -37.867 1.00 0.00 H new ATOM 0 HG23 THR A 4 -65.224 -76.746 -36.359 1.00 0.00 H new ATOM 47 N THR A 5 -67.234 -79.385 -40.204 1.00 0.00 N ATOM 48 CA THR A 5 -67.929 -80.462 -40.899 1.00 0.00 C ATOM 49 C THR A 5 -67.122 -81.754 -40.830 1.00 0.00 C ATOM 50 O THR A 5 -65.943 -81.745 -40.475 1.00 0.00 O ATOM 51 CB THR A 5 -68.157 -80.077 -42.363 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.257 -79.046 -42.702 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.586 -79.567 -42.549 1.00 0.00 C ATOM 0 H THR A 5 -66.556 -78.879 -40.774 1.00 0.00 H new ATOM 0 HA THR A 5 -68.891 -80.622 -40.411 1.00 0.00 H new ATOM 0 HB THR A 5 -67.999 -80.948 -42.999 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.742 -79.295 -43.593 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.291 -80.350 -42.269 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.745 -78.693 -41.918 1.00 0.00 H new ATOM 60 N PRO A 6 -67.737 -82.855 -41.163 1.00 0.00 N ATOM 61 CA PRO A 6 -67.078 -84.189 -41.146 1.00 0.00 C ATOM 62 C PRO A 6 -66.136 -84.376 -42.334 1.00 0.00 C ATOM 63 O PRO A 6 -66.575 -84.661 -43.448 1.00 0.00 O ATOM 64 CB PRO A 6 -68.240 -85.193 -41.210 1.00 0.00 C ATOM 65 CG PRO A 6 -69.509 -84.393 -41.256 1.00 0.00 C ATOM 66 CD PRO A 6 -69.131 -82.952 -41.592 1.00 0.00 C ATOM 0 HA PRO A 6 -66.457 -84.318 -40.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.153 -85.828 -42.091 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.230 -85.851 -40.341 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.189 -84.796 -42.006 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.027 -84.440 -40.298 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.238 -82.747 -42.657 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.764 -82.238 -41.065 1.00 0.00 H new ATOM 74 N LEU A 7 -64.840 -84.214 -42.086 1.00 0.00 N ATOM 75 CA LEU A 7 -63.846 -84.368 -43.141 1.00 0.00 C ATOM 76 C LEU A 7 -63.840 -85.799 -43.668 1.00 0.00 C ATOM 77 O LEU A 7 -63.390 -86.720 -42.987 1.00 0.00 O ATOM 78 CB LEU A 7 -62.457 -84.013 -42.606 1.00 0.00 C ATOM 79 CG LEU A 7 -62.230 -82.506 -42.730 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.293 -82.037 -41.616 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.600 -82.197 -44.090 1.00 0.00 C ATOM 0 H LEU A 7 -64.456 -83.978 -41.171 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.104 -83.694 -43.958 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.368 -84.320 -41.564 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -61.692 -84.553 -43.164 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.184 -81.986 -42.644 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.131 -80.963 -41.705 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.741 -82.258 -40.647 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.338 -82.556 -41.701 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.437 -81.123 -44.180 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.646 -82.717 -44.175 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.267 -82.531 -44.884 1.00 0.00 H new ATOM 93 N LYS A 8 -64.345 -85.978 -44.884 1.00 0.00 N ATOM 94 CA LYS A 8 -64.393 -87.303 -45.493 1.00 0.00 C ATOM 95 C LYS A 8 -63.030 -87.679 -46.066 1.00 0.00 C ATOM 96 O LYS A 8 -62.006 -87.154 -45.629 1.00 0.00 O ATOM 97 CB LYS A 8 -65.442 -87.328 -46.607 1.00 0.00 C ATOM 98 CG LYS A 8 -66.816 -86.995 -46.022 1.00 0.00 C ATOM 99 CD LYS A 8 -67.803 -86.724 -47.160 1.00 0.00 C ATOM 100 CE LYS A 8 -67.914 -87.965 -48.046 1.00 0.00 C ATOM 101 NZ LYS A 8 -69.225 -87.954 -48.755 1.00 0.00 N ATOM 0 H LYS A 8 -64.724 -85.229 -45.464 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.663 -88.027 -44.724 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -65.181 -86.608 -47.383 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.464 -88.311 -47.078 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -67.171 -87.822 -45.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.745 -86.123 -45.373 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.781 -86.466 -46.754 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -67.468 -85.871 -47.751 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.098 -87.983 -48.768 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -67.824 -88.867 -47.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -69.301 -88.798 -49.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -69.997 -87.956 -48.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -69.294 -87.100 -49.345 1.00 0.00 H new HETATM 115 N NH2 A 9 -62.957 -88.564 -47.022 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.382 -73.088 -37.866 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.282 -73.913 -38.179 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.584 -73.330 -39.408 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.444 -74.161 -39.779 1.00 0.00 N HETATM 123 C3 A2G A 10 -70.118 -71.907 -39.095 1.00 0.00 C HETATM 124 O3 A2G A 10 -69.594 -71.313 -40.273 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.303 -71.079 -38.590 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.233 -70.893 -39.647 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.987 -71.807 -37.429 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.235 -71.032 -37.001 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.971 -69.638 -37.063 1.00 0.00 O HETATM 130 C7 A2G A 10 -69.330 -74.666 -41.002 1.00 0.00 C HETATM 131 O7 A2G A 10 -70.163 -74.470 -41.888 1.00 0.00 O HETATM 132 C8 A2G A 10 -68.106 -75.536 -41.261 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.887 -71.622 -39.639 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -70.322 -70.899 -40.782 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.721 -74.358 -39.087 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.202 -74.951 -41.093 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.117 -76.390 -40.584 1.00 0.00 H new HETATM 0 H8 A2G A 10 -68.123 -75.890 -42.292 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.522 -71.314 -35.988 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.296 -71.885 -36.590 1.00 0.00 H new HETATM 0 H4 A2G A 10 -70.944 -70.110 -38.244 1.00 0.00 H new HETATM 0 H3 A2G A 10 -69.345 -71.939 -38.327 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.282 -73.307 -40.245 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.771 -69.141 -36.791 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.073 -71.284 -37.651 1.00 0.00 H new HETATM 147 O A2G A 11 -64.482 -81.077 -36.442 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.816 -80.662 -36.636 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.700 -81.385 -35.616 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.088 -80.967 -35.774 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.214 -81.068 -34.198 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.932 -81.862 -33.265 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.720 -81.378 -34.084 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.517 -82.779 -34.199 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.960 -80.660 -35.200 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.479 -81.035 -35.140 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.350 -82.447 -35.059 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.023 -81.825 -36.170 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.786 -83.004 -36.426 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.426 -81.254 -36.348 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.556 -82.973 -34.185 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.504 -82.740 -33.185 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.346 -80.000 -35.577 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.775 -80.844 -35.400 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.405 -80.464 -37.099 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.102 -82.045 -36.673 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.009 -80.566 -34.275 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.068 -79.582 -35.081 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.352 -81.035 -33.117 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.381 -80.012 -33.987 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.636 -82.460 -35.784 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.063 -82.871 -35.580 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.963 -80.662 -36.025 1.00 0.00 H new HETATM 175 O A2G A 12 -66.879 -79.366 -44.983 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.329 -79.442 -43.688 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.128 -78.496 -43.622 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.521 -78.546 -42.297 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.594 -77.072 -43.934 1.00 0.00 C HETATM 180 O3 A2G A 12 -64.467 -76.210 -44.002 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.328 -77.059 -45.276 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.415 -77.362 -46.319 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.446 -78.104 -45.256 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.127 -78.158 -46.625 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.523 -78.348 -46.451 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.289 -79.013 -42.123 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.591 -79.426 -43.049 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.775 -79.037 -40.688 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.337 -78.334 -46.413 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.172 -76.130 -44.933 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.051 -78.217 -41.490 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.772 -78.024 -40.286 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.424 -79.667 -40.080 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.761 -79.437 -40.671 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.710 -78.971 -47.219 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.179 -77.840 -44.494 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.757 -76.071 -45.446 1.00 0.00 H new HETATM 0 H3 A2G A 12 -66.267 -76.729 -43.148 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.382 -78.804 -44.355 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.960 -78.381 -47.327 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.940 -77.234 -47.173 1.00 0.00 H new