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+ -151:sc= -0.121 (180deg=-0.812) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0678 USER MOD Single : A 10 A2G O4 : rot -173:sc= 0.539 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.503 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0557 USER MOD Single : A 11 A2G O4 : rot 99:sc= 0.103 USER MOD Single : A 11 A2G O6 : rot 23:sc= 0.431 USER MOD Single : A 12 A2G O3 : rot 89:sc= 0.0593 USER MOD Single : A 12 A2G O4 : rot 90:sc= 0.0621 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.022 -71.024 -32.318 1.00 0.00 C HETATM 2 O ACE A 1 -68.235 -71.169 -32.468 1.00 0.00 O HETATM 3 CH3 ACE A 1 -66.446 -70.575 -30.978 1.00 0.00 C HETATM 0 H1 ACE A 1 -65.765 -71.338 -30.601 1.00 0.00 H new HETATM 0 H2 ACE A 1 -65.905 -69.638 -31.110 1.00 0.00 H new HETATM 0 H3 ACE A 1 -67.257 -70.428 -30.264 1.00 0.00 H new ATOM 7 N PRO A 2 -66.172 -71.244 -33.283 1.00 0.00 N ATOM 8 CA PRO A 2 -66.585 -71.687 -34.642 1.00 0.00 C ATOM 9 C PRO A 2 -66.975 -73.163 -34.668 1.00 0.00 C ATOM 10 O PRO A 2 -67.132 -73.792 -33.621 1.00 0.00 O ATOM 11 CB PRO A 2 -65.351 -71.434 -35.521 1.00 0.00 C ATOM 12 CG PRO A 2 -64.289 -70.856 -34.631 1.00 0.00 C ATOM 13 CD PRO A 2 -64.721 -71.095 -33.186 1.00 0.00 C ATOM 0 HA PRO A 2 -67.467 -71.148 -34.988 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.007 -72.361 -35.979 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.590 -70.747 -36.333 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.326 -71.328 -34.826 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.166 -69.790 -34.823 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.253 -71.987 -32.770 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.446 -70.260 -32.542 1.00 0.00 H new ATOM 21 N THR A 3 -67.130 -73.708 -35.870 1.00 0.00 N ATOM 22 CA THR A 3 -67.502 -75.110 -36.020 1.00 0.00 C ATOM 23 C THR A 3 -66.847 -75.708 -37.261 1.00 0.00 C ATOM 24 O THR A 3 -66.071 -75.043 -37.947 1.00 0.00 O ATOM 25 CB THR A 3 -69.023 -75.239 -36.131 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.467 -74.427 -37.197 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.680 -74.756 -34.836 1.00 0.00 C ATOM 0 H THR A 3 -67.005 -73.205 -36.748 1.00 0.00 H new ATOM 0 HA THR A 3 -67.155 -75.654 -35.142 1.00 0.00 H new ATOM 0 HB THR A 3 -69.290 -76.281 -36.306 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.763 -74.850 -34.920 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.327 -75.362 -34.001 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.419 -73.712 -34.663 1.00 0.00 H new ATOM 34 N THR A 4 -67.166 -76.967 -37.543 1.00 0.00 N ATOM 35 CA THR A 4 -66.603 -77.645 -38.705 1.00 0.00 C ATOM 36 C THR A 4 -67.668 -78.481 -39.407 1.00 0.00 C ATOM 37 O THR A 4 -68.657 -78.885 -38.796 1.00 0.00 O ATOM 38 CB THR A 4 -65.446 -78.549 -38.272 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.743 -79.083 -37.001 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.157 -77.730 -38.174 1.00 0.00 C ATOM 0 H THR A 4 -67.806 -77.535 -36.988 1.00 0.00 H new ATOM 0 HA THR A 4 -66.235 -76.890 -39.399 1.00 0.00 H new ATOM 0 HB THR A 4 -65.313 -79.348 -39.002 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.337 -78.378 -37.865 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.929 -77.293 -39.146 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.286 -76.934 -37.440 1.00 0.00 H new ATOM 47 N THR A 5 -67.459 -78.737 -40.694 1.00 0.00 N ATOM 48 CA THR A 5 -68.408 -79.527 -41.470 1.00 0.00 C ATOM 49 C THR A 5 -68.004 -80.999 -41.473 1.00 0.00 C ATOM 50 O THR A 5 -66.823 -81.330 -41.372 1.00 0.00 O ATOM 51 CB THR A 5 -68.467 -79.009 -42.908 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.184 -78.548 -43.274 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.454 -77.846 -43.000 1.00 0.00 C ATOM 0 H THR A 5 -66.647 -78.412 -41.219 1.00 0.00 H new ATOM 0 HA THR A 5 -69.392 -79.433 -41.010 1.00 0.00 H new ATOM 0 HB THR A 5 -68.790 -79.811 -43.572 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.492 -77.481 -44.026 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.445 -78.185 -42.699 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.130 -77.041 -42.341 1.00 0.00 H new ATOM 60 N PRO A 6 -68.963 -81.876 -41.587 1.00 0.00 N ATOM 61 CA PRO A 6 -68.722 -83.344 -41.599 1.00 0.00 C ATOM 62 C PRO A 6 -67.543 -83.722 -42.493 1.00 0.00 C ATOM 63 O PRO A 6 -67.715 -84.390 -43.513 1.00 0.00 O ATOM 64 CB PRO A 6 -70.030 -83.944 -42.139 1.00 0.00 C ATOM 65 CG PRO A 6 -70.957 -82.797 -42.414 1.00 0.00 C ATOM 66 CD PRO A 6 -70.386 -81.564 -41.717 1.00 0.00 C ATOM 0 HA PRO A 6 -68.465 -83.716 -40.607 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.845 -84.517 -43.048 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.469 -84.629 -41.414 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -71.045 -82.624 -43.487 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.958 -83.017 -42.044 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.547 -80.660 -42.304 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.852 -81.400 -40.745 1.00 0.00 H new ATOM 74 N LEU A 7 -66.349 -83.290 -42.103 1.00 0.00 N ATOM 75 CA LEU A 7 -65.150 -83.587 -42.878 1.00 0.00 C ATOM 76 C LEU A 7 -65.518 -84.000 -44.299 1.00 0.00 C ATOM 77 O LEU A 7 -66.297 -83.323 -44.970 1.00 0.00 O ATOM 78 CB LEU A 7 -64.360 -84.713 -42.207 1.00 0.00 C ATOM 79 CG LEU A 7 -63.830 -84.230 -40.856 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.742 -85.412 -39.889 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.439 -83.621 -41.044 1.00 0.00 C ATOM 0 H LEU A 7 -66.186 -82.737 -41.261 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.536 -82.687 -42.921 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -64.998 -85.586 -42.068 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.532 -85.021 -42.845 1.00 0.00 H new ATOM 0 HG LEU A 7 -64.506 -83.478 -40.449 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.364 -85.067 -38.926 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.732 -85.847 -39.755 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -63.067 -86.165 -40.295 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -62.060 -83.276 -40.082 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.764 -84.374 -41.451 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.501 -82.778 -41.733 1.00 0.00 H new ATOM 93 N LYS A 8 -64.954 -85.114 -44.752 1.00 0.00 N ATOM 94 CA LYS A 8 -65.232 -85.608 -46.096 1.00 0.00 C ATOM 95 C LYS A 8 -66.570 -86.341 -46.131 1.00 0.00 C ATOM 96 O LYS A 8 -67.017 -86.868 -45.113 1.00 0.00 O ATOM 97 CB LYS A 8 -64.117 -86.556 -46.546 1.00 0.00 C ATOM 98 CG LYS A 8 -63.862 -87.598 -45.455 1.00 0.00 C ATOM 99 CD LYS A 8 -62.956 -88.701 -46.005 1.00 0.00 C ATOM 100 CE LYS A 8 -63.794 -89.940 -46.323 1.00 0.00 C ATOM 101 NZ LYS A 8 -64.358 -90.495 -45.059 1.00 0.00 N ATOM 0 H LYS A 8 -64.306 -85.689 -44.213 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.279 -84.755 -46.773 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.398 -87.049 -47.476 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -63.205 -85.993 -46.746 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -63.396 -87.127 -44.590 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -64.806 -88.024 -45.116 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.447 -88.353 -46.904 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -62.184 -88.949 -45.277 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -64.599 -89.681 -47.011 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -63.179 -90.690 -46.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -64.488 -91.522 -45.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -63.704 -90.303 -44.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -65.276 -90.047 -44.862 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.238 -86.406 -47.250 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.346 -75.660 -37.826 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.084 -75.174 -38.222 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.281 -74.254 -39.429 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.997 -73.731 -39.878 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.211 -73.104 -39.037 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.504 -72.320 -40.183 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.510 -73.671 -38.461 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.219 -74.358 -39.482 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.183 -74.642 -37.325 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.474 -75.280 -36.804 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.589 -74.527 -37.256 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.517 -74.029 -41.081 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.113 -74.752 -41.880 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.206 -73.353 -41.468 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.102 -74.620 -39.148 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.308 -72.669 -40.621 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.458 -73.126 -39.259 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.337 -72.271 -41.456 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.429 -73.632 -40.757 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.914 -73.672 -42.468 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.462 -75.314 -35.715 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.689 -74.104 -36.516 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.124 -72.856 -38.077 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.722 -72.482 -38.287 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.727 -74.819 -40.247 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.416 -74.936 -36.924 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.551 -76.309 -37.154 1.00 0.00 H new HETATM 147 O A2G A 11 -63.798 -80.280 -36.520 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.177 -80.360 -36.807 1.00 0.00 C HETATM 149 C2 A2G A 11 -65.875 -81.018 -35.616 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.307 -81.126 -35.870 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.627 -80.177 -34.361 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.161 -80.846 -33.229 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.122 -79.977 -34.171 1.00 0.00 C HETATM 154 O4 A2G A 11 -63.512 -81.225 -33.880 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.519 -79.401 -35.454 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.001 -79.280 -35.302 1.00 0.00 C HETATM 157 O6 A2G A 11 -61.386 -80.488 -35.727 1.00 0.00 O HETATM 158 C7 A2G A 11 -67.901 -82.312 -35.963 1.00 0.00 C HETATM 159 O7 A2G A 11 -67.293 -83.376 -35.842 1.00 0.00 O HETATM 160 C8 A2G A 11 -69.414 -82.294 -36.149 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.108 -81.590 -34.695 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.490 -81.462 -32.866 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.862 -80.277 -35.978 1.00 0.00 H new HETATM 0 H8B A2G A 11 -69.879 -81.791 -35.301 1.00 0.00 H new HETATM 0 H8A A2G A 11 -69.661 -81.761 -37.067 1.00 0.00 H new HETATM 0 H8 A2G A 11 -69.785 -83.317 -36.212 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.744 -79.074 -34.263 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.946 -78.417 -35.648 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.948 -79.287 -33.346 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.112 -79.207 -34.472 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.473 -82.020 -35.469 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.985 -80.961 -36.342 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.631 -78.443 -35.894 1.00 0.00 H new HETATM 175 O A2G A 12 -67.029 -79.116 -45.533 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.564 -79.380 -44.228 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.058 -79.108 -44.193 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.531 -79.375 -42.861 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.804 -77.650 -44.578 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.405 -77.422 -44.674 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.461 -77.355 -45.928 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.810 -78.101 -46.945 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.939 -77.750 -45.871 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.581 -77.542 -47.244 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.944 -77.178 -47.078 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.594 -80.298 -42.665 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.120 -80.976 -43.576 1.00 0.00 O HETATM 188 C8 A2G A 12 -63.147 -80.507 -41.222 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.252 -78.970 -47.047 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.105 -77.611 -45.587 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.887 -78.845 -42.065 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.739 -79.576 -40.829 1.00 0.00 H new HETATM 0 H8A A2G A 12 -64.001 -80.812 -40.617 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.382 -81.282 -41.187 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.506 -78.455 -47.835 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.453 -77.137 -45.130 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.377 -76.291 -46.149 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.228 -76.996 -43.817 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.553 -79.764 -44.901 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.356 -77.043 -47.957 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.050 -76.764 -47.792 1.00 0.00 H new