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 98:sc= 0.0537 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0458 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0634 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0602 USER MOD Single : A 11 A2G O4 : rot 141:sc= 0.272 USER MOD Single : A 11 A2G O6 : rot 13:sc= 0.285 USER MOD Single : A 12 A2G O3 : rot 84:sc= 0.0585 USER MOD Single : A 12 A2G O4 : rot 90:sc= 0.07 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.585 -70.782 -34.387 1.00 0.00 C HETATM 2 O ACE A 1 -69.197 -71.709 -34.919 1.00 0.00 O HETATM 3 CH3 ACE A 1 -69.289 -69.825 -33.432 1.00 0.00 C HETATM 0 H1 ACE A 1 -68.810 -69.869 -32.454 1.00 0.00 H new HETATM 0 H2 ACE A 1 -69.225 -68.809 -33.822 1.00 0.00 H new HETATM 0 H3 ACE A 1 -70.336 -70.112 -33.336 1.00 0.00 H new ATOM 7 N PRO A 2 -67.317 -70.570 -34.610 1.00 0.00 N ATOM 8 CA PRO A 2 -66.500 -71.420 -35.519 1.00 0.00 C ATOM 9 C PRO A 2 -66.763 -72.908 -35.298 1.00 0.00 C ATOM 10 O PRO A 2 -66.788 -73.383 -34.163 1.00 0.00 O ATOM 11 CB PRO A 2 -65.045 -71.066 -35.171 1.00 0.00 C ATOM 12 CG PRO A 2 -65.093 -70.036 -34.081 1.00 0.00 C ATOM 13 CD PRO A 2 -66.520 -69.497 -34.019 1.00 0.00 C ATOM 0 HA PRO A 2 -66.740 -71.235 -36.566 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.501 -71.951 -34.841 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.523 -70.678 -36.046 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.808 -70.476 -33.125 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.388 -69.230 -34.284 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.826 -69.288 -32.994 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.622 -68.567 -34.578 1.00 0.00 H new ATOM 21 N THR A 3 -66.957 -73.637 -36.393 1.00 0.00 N ATOM 22 CA THR A 3 -67.217 -75.070 -36.307 1.00 0.00 C ATOM 23 C THR A 3 -66.613 -75.796 -37.504 1.00 0.00 C ATOM 24 O THR A 3 -66.322 -75.184 -38.532 1.00 0.00 O ATOM 25 CB THR A 3 -68.726 -75.326 -36.261 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.372 -74.352 -37.051 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.228 -75.206 -34.821 1.00 0.00 C ATOM 0 H THR A 3 -66.939 -73.263 -37.342 1.00 0.00 H new ATOM 0 HA THR A 3 -66.756 -75.450 -35.395 1.00 0.00 H new ATOM 0 HB THR A 3 -68.939 -76.327 -36.637 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.302 -75.389 -34.794 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.719 -75.940 -34.196 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.021 -74.204 -34.446 1.00 0.00 H new ATOM 34 N THR A 4 -66.427 -77.104 -37.363 1.00 0.00 N ATOM 35 CA THR A 4 -65.856 -77.905 -38.441 1.00 0.00 C ATOM 36 C THR A 4 -66.951 -78.665 -39.182 1.00 0.00 C ATOM 37 O THR A 4 -67.888 -79.177 -38.568 1.00 0.00 O ATOM 38 CB THR A 4 -64.838 -78.897 -37.873 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.470 -79.670 -36.876 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.670 -78.137 -37.243 1.00 0.00 C ATOM 0 H THR A 4 -66.661 -77.629 -36.520 1.00 0.00 H new ATOM 0 HA THR A 4 -65.358 -77.234 -39.141 1.00 0.00 H new ATOM 0 HB THR A 4 -64.464 -79.536 -38.673 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.948 -78.848 -36.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.187 -77.519 -38.000 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.041 -77.501 -36.439 1.00 0.00 H new ATOM 47 N THR A 5 -66.827 -78.736 -40.503 1.00 0.00 N ATOM 48 CA THR A 5 -67.813 -79.436 -41.317 1.00 0.00 C ATOM 49 C THR A 5 -67.377 -80.877 -41.564 1.00 0.00 C ATOM 50 O THR A 5 -66.184 -81.184 -41.574 1.00 0.00 O ATOM 51 CB THR A 5 -67.990 -78.718 -42.657 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.748 -78.172 -43.043 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.003 -77.582 -42.506 1.00 0.00 C ATOM 0 H THR A 5 -66.059 -78.320 -41.030 1.00 0.00 H new ATOM 0 HA THR A 5 -68.762 -79.441 -40.780 1.00 0.00 H new ATOM 0 HB THR A 5 -68.347 -79.425 -43.406 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.125 -77.074 -43.463 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.962 -77.990 -42.186 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.645 -76.871 -41.761 1.00 0.00 H new ATOM 60 N PRO A 6 -68.320 -81.757 -41.763 1.00 0.00 N ATOM 61 CA PRO A 6 -68.046 -83.197 -42.011 1.00 0.00 C ATOM 62 C PRO A 6 -66.910 -83.400 -43.009 1.00 0.00 C ATOM 63 O PRO A 6 -67.074 -83.168 -44.206 1.00 0.00 O ATOM 64 CB PRO A 6 -69.368 -83.749 -42.570 1.00 0.00 C ATOM 65 CG PRO A 6 -70.335 -82.602 -42.621 1.00 0.00 C ATOM 66 CD PRO A 6 -69.754 -81.472 -41.774 1.00 0.00 C ATOM 0 HA PRO A 6 -67.726 -83.706 -41.102 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.220 -84.173 -43.563 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.751 -84.549 -41.936 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.484 -82.272 -43.649 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.310 -82.905 -42.239 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.966 -80.495 -42.208 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.171 -81.470 -40.767 1.00 0.00 H new ATOM 74 N LEU A 7 -65.759 -83.836 -42.507 1.00 0.00 N ATOM 75 CA LEU A 7 -64.603 -84.071 -43.365 1.00 0.00 C ATOM 76 C LEU A 7 -64.900 -85.176 -44.372 1.00 0.00 C ATOM 77 O LEU A 7 -66.039 -85.624 -44.500 1.00 0.00 O ATOM 78 CB LEU A 7 -63.392 -84.463 -42.515 1.00 0.00 C ATOM 79 CG LEU A 7 -62.906 -83.246 -41.726 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.737 -83.626 -40.254 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.561 -82.780 -42.289 1.00 0.00 C ATOM 0 H LEU A 7 -65.602 -84.032 -41.518 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.383 -83.151 -43.907 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.660 -85.269 -41.832 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.592 -84.838 -43.154 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.636 -82.441 -41.812 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.391 -82.759 -39.692 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.694 -83.960 -39.852 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.006 -84.430 -40.167 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.213 -81.913 -41.728 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.832 -83.585 -42.202 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.680 -82.510 -43.338 1.00 0.00 H new ATOM 93 N LYS A 8 -63.867 -85.612 -45.086 1.00 0.00 N ATOM 94 CA LYS A 8 -64.029 -86.668 -46.080 1.00 0.00 C ATOM 95 C LYS A 8 -65.360 -86.517 -46.809 1.00 0.00 C ATOM 96 O LYS A 8 -65.964 -87.511 -47.213 1.00 0.00 O ATOM 97 CB LYS A 8 -63.969 -88.038 -45.402 1.00 0.00 C ATOM 98 CG LYS A 8 -65.110 -88.158 -44.391 1.00 0.00 C ATOM 99 CD LYS A 8 -65.214 -89.606 -43.908 1.00 0.00 C ATOM 100 CE LYS A 8 -65.924 -89.643 -42.553 1.00 0.00 C ATOM 101 NZ LYS A 8 -66.384 -91.033 -42.271 1.00 0.00 N ATOM 0 H LYS A 8 -62.916 -85.254 -44.996 1.00 0.00 H new ATOM 0 HA LYS A 8 -63.219 -86.586 -46.805 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.046 -88.829 -46.148 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -63.010 -88.166 -44.900 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.932 -87.493 -43.546 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.049 -87.848 -44.848 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -65.764 -90.204 -44.635 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.220 -90.044 -43.821 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.248 -89.306 -41.767 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.774 -88.961 -42.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -66.867 -91.059 -41.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -67.042 -91.339 -43.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -65.564 -91.672 -42.250 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.856 -85.326 -47.003 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.621 -74.853 -36.681 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.571 -74.829 -37.621 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.967 -73.885 -38.757 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.909 -73.833 -39.759 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.220 -72.489 -38.185 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.713 -71.639 -39.210 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.250 -72.578 -37.057 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.507 -72.967 -37.594 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.792 -73.615 -36.030 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.860 -73.773 -34.946 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.672 -72.609 -34.907 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.145 -74.163 -41.025 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.249 -74.527 -41.429 1.00 0.00 O HETATM 132 C8 A2G A 10 -68.963 -74.043 -41.982 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.553 -73.945 -37.644 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.689 -71.584 -39.148 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.972 -73.538 -39.484 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.613 -73.011 -42.000 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.156 -74.694 -41.647 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.275 -74.338 -42.984 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.388 -73.933 -33.976 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.856 -73.290 -35.576 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.346 -71.606 -36.574 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.287 -72.083 -37.794 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.876 -74.252 -39.234 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.357 -72.711 -34.214 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.474 -74.650 -35.150 1.00 0.00 H new HETATM 147 O A2G A 11 -64.523 -81.740 -37.388 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.716 -80.993 -37.294 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.619 -81.663 -36.257 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.870 -80.926 -36.130 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.892 -81.703 -34.910 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.668 -82.436 -33.975 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.531 -82.378 -35.084 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.720 -83.746 -35.417 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.756 -81.683 -36.206 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.431 -82.409 -36.445 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.638 -83.489 -37.344 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.040 -81.519 -36.342 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.144 -82.706 -36.654 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.281 -80.665 -36.100 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.061 -84.013 -36.091 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.392 -83.376 -33.987 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.847 -79.939 -35.874 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.297 -80.332 -35.062 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.260 -79.797 -36.759 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.174 -81.255 -36.305 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.032 -82.779 -35.501 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.559 -80.648 -35.927 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.968 -82.304 -34.154 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.748 -80.686 -34.545 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.848 -82.679 -36.577 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.519 -83.401 -37.763 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.694 -81.718 -36.854 1.00 0.00 H new HETATM 175 O A2G A 12 -66.516 -78.755 -45.292 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.069 -78.985 -43.974 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.579 -78.644 -43.908 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.071 -78.874 -42.561 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.380 -77.180 -44.302 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.992 -76.891 -44.370 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.020 -76.929 -45.670 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.312 -77.655 -46.664 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.478 -77.390 -45.643 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.098 -77.223 -47.032 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.511 -77.143 -46.913 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.039 -79.684 -42.344 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.455 -80.282 -43.248 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.558 -79.789 -40.900 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.711 -78.544 -46.767 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.646 -77.151 -45.250 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.515 -78.405 -41.771 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.247 -78.805 -40.548 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.368 -80.160 -40.273 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.714 -80.477 -40.847 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.823 -78.064 -47.668 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.035 -76.794 -44.920 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.980 -75.864 -45.900 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.848 -76.537 -43.557 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.030 -79.284 -44.599 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.909 -77.034 -47.802 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.711 -76.323 -47.509 1.00 0.00 H new