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= -0.16 (180deg=-0.864) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0644 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0762 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0209 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0595 USER MOD Single : A 11 A2G O4 : rot 124:sc= 1.05 USER MOD Single : A 11 A2G O6 : rot 45:sc= 1.06 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.066 USER MOD Single : A 12 A2G O4 : rot 92:sc= 0.0939 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.158 -70.890 -33.725 1.00 0.00 C HETATM 2 O ACE A 1 -69.126 -71.583 -34.038 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.187 -70.022 -32.471 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.387 -70.329 -31.797 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.047 -68.977 -32.748 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.148 -70.139 -31.970 1.00 0.00 H new ATOM 7 N PRO A 2 -67.065 -70.861 -34.439 1.00 0.00 N ATOM 8 CA PRO A 2 -66.892 -71.654 -35.686 1.00 0.00 C ATOM 9 C PRO A 2 -67.387 -73.089 -35.526 1.00 0.00 C ATOM 10 O PRO A 2 -67.683 -73.533 -34.417 1.00 0.00 O ATOM 11 CB PRO A 2 -65.378 -71.625 -35.950 1.00 0.00 C ATOM 12 CG PRO A 2 -64.754 -70.824 -34.846 1.00 0.00 C ATOM 13 CD PRO A 2 -65.876 -70.070 -34.136 1.00 0.00 C ATOM 0 HA PRO A 2 -67.473 -71.239 -36.510 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.971 -72.636 -35.970 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.164 -71.176 -36.920 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.229 -71.476 -34.148 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.018 -70.127 -35.247 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.700 -70.006 -33.062 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.969 -69.049 -34.505 1.00 0.00 H new ATOM 21 N THR A 3 -67.474 -73.807 -36.640 1.00 0.00 N ATOM 22 CA THR A 3 -67.934 -75.190 -36.612 1.00 0.00 C ATOM 23 C THR A 3 -67.223 -76.014 -37.680 1.00 0.00 C ATOM 24 O THR A 3 -67.069 -75.572 -38.818 1.00 0.00 O ATOM 25 CB THR A 3 -69.446 -75.243 -36.846 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.907 -73.935 -37.108 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.147 -75.773 -35.594 1.00 0.00 C ATOM 0 H THR A 3 -67.234 -73.457 -37.568 1.00 0.00 H new ATOM 0 HA THR A 3 -67.703 -75.609 -35.633 1.00 0.00 H new ATOM 0 HB THR A 3 -69.663 -75.901 -37.687 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.223 -75.808 -35.767 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.782 -76.775 -35.370 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.936 -75.113 -34.752 1.00 0.00 H new ATOM 34 N THR A 4 -66.793 -77.215 -37.306 1.00 0.00 N ATOM 35 CA THR A 4 -66.099 -78.092 -38.242 1.00 0.00 C ATOM 36 C THR A 4 -67.045 -79.166 -38.771 1.00 0.00 C ATOM 37 O THR A 4 -67.879 -79.690 -38.032 1.00 0.00 O ATOM 38 CB THR A 4 -64.906 -78.756 -37.550 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.370 -79.428 -36.400 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.895 -77.690 -37.124 1.00 0.00 C ATOM 0 H THR A 4 -66.912 -77.601 -36.369 1.00 0.00 H new ATOM 0 HA THR A 4 -65.744 -77.491 -39.079 1.00 0.00 H new ATOM 0 HB THR A 4 -64.428 -79.455 -38.236 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.048 -78.168 -36.632 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.546 -77.148 -38.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.370 -76.993 -36.433 1.00 0.00 H new ATOM 47 N THR A 5 -66.909 -79.489 -40.052 1.00 0.00 N ATOM 48 CA THR A 5 -67.758 -80.502 -40.669 1.00 0.00 C ATOM 49 C THR A 5 -67.083 -81.869 -40.619 1.00 0.00 C ATOM 50 O THR A 5 -65.882 -81.972 -40.370 1.00 0.00 O ATOM 51 CB THR A 5 -68.047 -80.127 -42.124 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.010 -79.291 -42.589 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.371 -79.366 -42.209 1.00 0.00 C ATOM 0 H THR A 5 -66.224 -79.068 -40.680 1.00 0.00 H new ATOM 0 HA THR A 5 -68.695 -80.551 -40.114 1.00 0.00 H new ATOM 0 HB THR A 5 -68.109 -81.031 -42.729 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.572 -79.101 -43.247 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.177 -79.995 -41.832 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.308 -78.458 -41.609 1.00 0.00 H new ATOM 60 N PRO A 6 -67.834 -82.909 -40.851 1.00 0.00 N ATOM 61 CA PRO A 6 -67.315 -84.304 -40.839 1.00 0.00 C ATOM 62 C PRO A 6 -66.509 -84.624 -42.096 1.00 0.00 C ATOM 63 O PRO A 6 -66.685 -85.678 -42.707 1.00 0.00 O ATOM 64 CB PRO A 6 -68.575 -85.182 -40.761 1.00 0.00 C ATOM 65 CG PRO A 6 -69.754 -84.255 -40.728 1.00 0.00 C ATOM 66 CD PRO A 6 -69.265 -82.872 -41.151 1.00 0.00 C ATOM 0 HA PRO A 6 -66.632 -84.471 -40.006 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.633 -85.850 -41.620 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.553 -85.810 -39.870 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.537 -84.607 -41.400 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.185 -84.219 -39.728 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.448 -82.688 -42.210 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.771 -82.081 -40.597 1.00 0.00 H new ATOM 74 N LEU A 7 -65.624 -83.707 -42.475 1.00 0.00 N ATOM 75 CA LEU A 7 -64.798 -83.900 -43.661 1.00 0.00 C ATOM 76 C LEU A 7 -65.439 -84.919 -44.599 1.00 0.00 C ATOM 77 O LEU A 7 -65.203 -86.121 -44.479 1.00 0.00 O ATOM 78 CB LEU A 7 -63.405 -84.383 -43.254 1.00 0.00 C ATOM 79 CG LEU A 7 -62.540 -83.182 -42.870 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.554 -83.593 -41.775 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.765 -82.700 -44.097 1.00 0.00 C ATOM 0 H LEU A 7 -65.461 -82.829 -41.982 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.713 -82.946 -44.182 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.479 -85.074 -42.415 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.943 -84.929 -44.077 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.177 -82.378 -42.502 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.937 -82.737 -41.501 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -62.105 -83.938 -40.900 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.916 -84.397 -42.143 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.148 -81.844 -43.824 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.128 -83.504 -44.464 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.466 -82.408 -44.879 1.00 0.00 H new ATOM 93 N LYS A 8 -66.249 -84.429 -45.532 1.00 0.00 N ATOM 94 CA LYS A 8 -66.915 -85.307 -46.488 1.00 0.00 C ATOM 95 C LYS A 8 -67.323 -86.615 -45.819 1.00 0.00 C ATOM 96 O LYS A 8 -67.189 -87.686 -46.413 1.00 0.00 O ATOM 97 CB LYS A 8 -65.983 -85.601 -47.664 1.00 0.00 C ATOM 98 CG LYS A 8 -64.695 -86.244 -47.148 1.00 0.00 C ATOM 99 CD LYS A 8 -63.874 -86.765 -48.329 1.00 0.00 C ATOM 100 CE LYS A 8 -62.681 -87.569 -47.807 1.00 0.00 C ATOM 101 NZ LYS A 8 -62.127 -86.905 -46.593 1.00 0.00 N ATOM 0 H LYS A 8 -66.459 -83.437 -45.646 1.00 0.00 H new ATOM 0 HA LYS A 8 -67.811 -84.804 -46.853 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.475 -86.266 -48.374 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.753 -84.679 -48.198 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.115 -85.516 -46.581 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -64.932 -87.062 -46.468 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -64.495 -87.391 -48.970 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -63.525 -85.932 -48.939 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -62.991 -88.586 -47.569 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -61.913 -87.642 -48.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -61.151 -87.228 -46.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -62.133 -85.874 -46.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -62.710 -87.149 -45.767 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.816 -86.595 -44.611 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.103 -73.148 -37.107 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.143 -73.925 -37.787 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.924 -73.311 -39.171 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.940 -74.089 -39.914 1.00 0.00 N HETATM 123 C3 A2G A 10 -70.441 -71.868 -39.009 1.00 0.00 C HETATM 124 O3 A2G A 10 -70.359 -71.251 -40.284 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.427 -71.096 -38.130 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.669 -70.971 -38.808 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.638 -71.849 -36.815 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.691 -71.129 -35.971 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.771 -69.769 -36.372 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.273 -74.735 -41.026 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.411 -74.720 -41.495 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.170 -75.560 -41.682 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.254 -71.717 -38.559 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -71.203 -70.793 -40.481 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.980 -74.138 -39.574 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.339 -74.908 -41.951 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.822 -76.322 -40.985 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.560 -76.040 -42.580 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.431 -71.193 -34.914 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.698 -71.894 -36.265 1.00 0.00 H new HETATM 0 H4 A2G A 10 -71.026 -70.105 -37.920 1.00 0.00 H new HETATM 0 H3 A2G A 10 -69.457 -71.864 -38.540 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.862 -73.320 -39.726 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.447 -69.308 -35.832 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.661 -71.612 -36.091 1.00 0.00 H new HETATM 147 O A2G A 11 -64.091 -81.381 -36.429 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.383 -80.829 -36.562 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.273 -81.429 -35.472 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.625 -80.891 -35.576 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.679 -81.101 -34.102 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.427 -81.761 -33.091 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.224 -81.572 -34.050 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.183 -82.990 -34.116 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.455 -80.984 -35.235 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.024 -81.523 -35.239 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.035 -82.894 -35.608 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.652 -81.671 -35.897 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.535 -82.875 -36.123 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.007 -80.983 -36.019 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.617 -83.266 -34.867 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.984 -82.602 -32.853 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.785 -79.899 -35.399 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.267 -80.520 -35.067 1.00 0.00 H new HETATM 0 H8A A2G A 11 -69.958 -80.217 -36.793 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.766 -81.719 -36.284 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.577 -81.405 -34.252 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.436 -79.897 -35.155 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.767 -81.238 -33.118 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.718 -80.024 -33.938 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.321 -82.511 -35.597 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.621 -83.019 -36.383 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.411 -80.953 -35.937 1.00 0.00 H new HETATM 175 O A2G A 12 -66.725 -79.999 -44.796 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.158 -79.942 -43.506 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.851 -79.151 -43.593 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.228 -79.068 -42.277 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.142 -77.748 -44.127 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.916 -77.064 -44.346 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.912 -77.847 -45.446 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.070 -78.410 -46.443 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.144 -78.735 -45.260 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.855 -78.918 -46.601 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.200 -79.316 -46.374 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.978 -79.477 -42.081 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.277 -79.943 -42.979 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.418 -79.278 -40.676 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.194 -79.382 -46.465 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.614 -77.220 -45.265 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.760 -78.690 -41.493 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.430 -78.217 -40.426 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.030 -79.826 -39.959 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.394 -79.648 -40.637 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.338 -79.669 -47.199 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.824 -78.270 -44.546 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.229 -76.851 -45.754 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.742 -77.202 -43.400 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.165 -79.659 -44.271 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.656 -79.432 -47.233 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.831 -77.987 -47.168 1.00 0.00 H new