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 97:sc= 0.0657 USER MOD Single : A 10 A2G O4 : rot -174:sc= 0.758 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.558 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.062 USER MOD Single : A 11 A2G O4 : rot 133:sc= 0.655 USER MOD Single : A 11 A2G O6 : rot -170:sc= 0.478 USER MOD Single : A 12 A2G O3 : rot 94:sc= 0.0557 USER MOD Single : A 12 A2G O4 : rot 84:sc= 0.0639 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.439 -70.141 -35.573 1.00 0.00 C HETATM 2 O ACE A 1 -69.271 -70.998 -35.871 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.707 -69.150 -34.445 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.942 -69.258 -33.676 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.683 -68.134 -34.840 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.687 -69.348 -34.012 1.00 0.00 H new ATOM 7 N PRO A 2 -67.299 -70.034 -36.199 1.00 0.00 N ATOM 8 CA PRO A 2 -66.900 -70.930 -37.317 1.00 0.00 C ATOM 9 C PRO A 2 -66.482 -72.311 -36.821 1.00 0.00 C ATOM 10 O PRO A 2 -65.387 -72.484 -36.285 1.00 0.00 O ATOM 11 CB PRO A 2 -65.718 -70.208 -37.985 1.00 0.00 C ATOM 12 CG PRO A 2 -65.496 -68.934 -37.224 1.00 0.00 C ATOM 13 CD PRO A 2 -66.262 -69.044 -35.908 1.00 0.00 C ATOM 0 HA PRO A 2 -67.728 -71.108 -38.004 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.824 -70.831 -37.964 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.936 -69.999 -39.032 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.433 -68.780 -37.037 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.846 -68.078 -37.800 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.615 -69.368 -35.093 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.692 -68.087 -35.613 1.00 0.00 H new ATOM 21 N THR A 3 -67.360 -73.292 -37.005 1.00 0.00 N ATOM 22 CA THR A 3 -67.071 -74.654 -36.572 1.00 0.00 C ATOM 23 C THR A 3 -66.475 -75.465 -37.718 1.00 0.00 C ATOM 24 O THR A 3 -66.127 -74.918 -38.764 1.00 0.00 O ATOM 25 CB THR A 3 -68.353 -75.329 -36.079 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.434 -74.443 -36.278 1.00 0.00 O ATOM 27 CG2 THR A 3 -68.236 -75.636 -34.585 1.00 0.00 C ATOM 0 H THR A 3 -68.271 -73.171 -37.448 1.00 0.00 H new ATOM 0 HA THR A 3 -66.348 -74.611 -35.758 1.00 0.00 H new ATOM 0 HB THR A 3 -68.512 -76.257 -36.628 1.00 0.00 H new ATOM 0 HG21 THR A 3 -69.151 -76.116 -34.239 1.00 0.00 H new ATOM 0 HG22 THR A 3 -67.390 -76.302 -34.416 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.083 -74.708 -34.034 1.00 0.00 H new ATOM 34 N THR A 4 -66.361 -76.774 -37.513 1.00 0.00 N ATOM 35 CA THR A 4 -65.805 -77.651 -38.537 1.00 0.00 C ATOM 36 C THR A 4 -66.920 -78.382 -39.279 1.00 0.00 C ATOM 37 O THR A 4 -67.965 -78.688 -38.703 1.00 0.00 O ATOM 38 CB THR A 4 -64.862 -78.672 -37.896 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.567 -79.366 -36.891 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.676 -77.950 -37.257 1.00 0.00 C ATOM 0 H THR A 4 -66.644 -77.247 -36.655 1.00 0.00 H new ATOM 0 HA THR A 4 -65.249 -77.040 -39.248 1.00 0.00 H new ATOM 0 HB THR A 4 -64.499 -79.363 -38.656 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.007 -78.681 -36.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.136 -77.390 -38.021 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.038 -77.263 -36.492 1.00 0.00 H new ATOM 47 N THR A 5 -66.691 -78.657 -40.559 1.00 0.00 N ATOM 48 CA THR A 5 -67.684 -79.352 -41.370 1.00 0.00 C ATOM 49 C THR A 5 -67.426 -80.855 -41.360 1.00 0.00 C ATOM 50 O THR A 5 -66.292 -81.301 -41.187 1.00 0.00 O ATOM 51 CB THR A 5 -67.639 -78.834 -42.810 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.293 -78.594 -43.160 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.418 -77.522 -42.913 1.00 0.00 C ATOM 0 H THR A 5 -65.834 -78.412 -41.054 1.00 0.00 H new ATOM 0 HA THR A 5 -68.670 -79.161 -40.946 1.00 0.00 H new ATOM 0 HB THR A 5 -68.083 -79.572 -43.479 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.383 -77.158 -43.940 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.455 -77.691 -42.623 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.972 -76.781 -42.250 1.00 0.00 H new ATOM 60 N PRO A 6 -68.457 -81.634 -41.543 1.00 0.00 N ATOM 61 CA PRO A 6 -68.360 -83.119 -41.553 1.00 0.00 C ATOM 62 C PRO A 6 -67.170 -83.607 -42.374 1.00 0.00 C ATOM 63 O PRO A 6 -67.079 -83.340 -43.572 1.00 0.00 O ATOM 64 CB PRO A 6 -69.684 -83.587 -42.179 1.00 0.00 C ATOM 65 CG PRO A 6 -70.476 -82.353 -42.502 1.00 0.00 C ATOM 66 CD PRO A 6 -69.831 -81.185 -41.759 1.00 0.00 C ATOM 0 HA PRO A 6 -68.204 -83.518 -40.551 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.499 -84.173 -43.079 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.232 -84.228 -41.488 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.478 -82.169 -43.576 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.515 -82.474 -42.197 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.866 -80.268 -42.347 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.339 -80.979 -40.817 1.00 0.00 H new ATOM 74 N LEU A 7 -66.261 -84.325 -41.722 1.00 0.00 N ATOM 75 CA LEU A 7 -65.081 -84.847 -42.402 1.00 0.00 C ATOM 76 C LEU A 7 -65.483 -85.841 -43.485 1.00 0.00 C ATOM 77 O LEU A 7 -65.526 -87.049 -43.248 1.00 0.00 O ATOM 78 CB LEU A 7 -64.157 -85.532 -41.394 1.00 0.00 C ATOM 79 CG LEU A 7 -63.490 -84.475 -40.512 1.00 0.00 C ATOM 80 CD1 LEU A 7 -64.545 -83.801 -39.635 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.441 -85.145 -39.621 1.00 0.00 C ATOM 0 H LEU A 7 -66.318 -84.557 -40.730 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.555 -84.014 -42.868 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -64.726 -86.228 -40.778 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.399 -86.115 -41.917 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.010 -83.726 -41.142 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -64.069 -83.048 -39.007 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -65.294 -83.325 -40.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -65.025 -84.549 -39.004 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.965 -84.393 -38.992 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.923 -85.893 -38.991 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.688 -85.626 -40.245 1.00 0.00 H new ATOM 93 N LYS A 8 -65.777 -85.327 -44.674 1.00 0.00 N ATOM 94 CA LYS A 8 -66.175 -86.182 -45.788 1.00 0.00 C ATOM 95 C LYS A 8 -67.170 -87.239 -45.323 1.00 0.00 C ATOM 96 O LYS A 8 -67.053 -88.407 -45.692 1.00 0.00 O ATOM 97 CB LYS A 8 -64.945 -86.864 -46.388 1.00 0.00 C ATOM 98 CG LYS A 8 -63.901 -85.807 -46.752 1.00 0.00 C ATOM 99 CD LYS A 8 -63.158 -86.236 -48.019 1.00 0.00 C ATOM 100 CE LYS A 8 -61.824 -85.491 -48.108 1.00 0.00 C ATOM 101 NZ LYS A 8 -61.202 -85.743 -49.437 1.00 0.00 N ATOM 0 H LYS A 8 -65.748 -84.331 -44.891 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.651 -85.561 -46.546 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.526 -87.574 -45.675 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.227 -87.432 -47.275 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.384 -84.843 -46.910 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -63.196 -85.679 -45.930 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.985 -87.312 -48.005 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -63.765 -86.022 -48.899 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -61.982 -84.422 -47.966 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -61.156 -85.823 -47.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -60.296 -85.237 -49.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -61.038 -86.763 -49.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -61.838 -85.405 -50.188 1.00 0.00 H new HETATM 115 N NH2 A 9 -68.149 -86.897 -44.530 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.367 -74.777 -35.014 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.684 -75.090 -36.206 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.538 -74.616 -37.383 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.874 -74.931 -38.643 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.760 -73.106 -37.268 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.664 -72.685 -38.277 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.343 -72.777 -35.890 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.656 -73.311 -35.794 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.464 -73.388 -34.796 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.107 -73.151 -33.428 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.124 -72.167 -33.547 1.00 0.00 O HETATM 130 C7 A2G A 10 -71.486 -75.643 -39.584 1.00 0.00 C HETATM 131 O7 A2G A 10 -72.632 -76.076 -39.457 1.00 0.00 O HETATM 132 C8 A2G A 10 -70.676 -75.931 -40.844 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.067 -73.020 -34.953 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -73.569 -72.633 -37.905 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.923 -74.599 -38.805 1.00 0.00 H new HETATM 0 H8B A2G A 10 -70.391 -74.991 -41.316 1.00 0.00 H new HETATM 0 H8A A2G A 10 -69.779 -76.491 -40.580 1.00 0.00 H new HETATM 0 H8 A2G A 10 -71.278 -76.518 -41.538 1.00 0.00 H new HETATM 0 H6 A2G A 10 -71.353 -72.825 -32.711 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.476 -72.928 -34.822 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.376 -71.695 -35.762 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.809 -72.588 -37.391 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.501 -75.127 -37.362 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.537 -72.016 -32.671 1.00 0.00 H new HETATM 0 H14 A2G A 10 -72.529 -74.081 -33.046 1.00 0.00 H new HETATM 147 O A2G A 11 -64.508 -81.417 -37.238 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.740 -80.732 -37.199 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.605 -81.363 -36.106 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.895 -80.688 -36.034 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.877 -81.253 -34.764 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.612 -81.949 -33.769 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.481 -81.865 -34.890 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.595 -83.264 -35.109 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.745 -81.222 -36.068 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.383 -81.892 -36.253 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.543 -83.099 -36.984 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.032 -81.365 -36.156 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.072 -82.582 -36.335 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.316 -80.545 -36.084 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.011 -83.528 -35.851 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.275 -82.866 -33.695 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.925 -79.679 -35.888 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.371 -80.038 -35.121 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.320 -79.805 -36.884 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.176 -81.205 -36.196 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.933 -82.100 -35.282 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.605 -80.158 -35.875 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.922 -81.685 -33.972 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.789 -80.204 -34.483 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.778 -82.413 -36.341 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.704 -83.605 -36.967 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.705 -81.222 -36.782 1.00 0.00 H new HETATM 175 O A2G A 12 -66.155 -79.444 -45.329 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.761 -79.606 -43.985 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.235 -79.523 -43.919 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.781 -79.693 -42.545 1.00 0.00 N HETATM 179 C3 A2G A 12 -63.783 -78.165 -44.459 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.364 -78.129 -44.523 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.361 -77.954 -45.860 1.00 0.00 C HETATM 182 O4 A2G A 12 -63.787 -78.893 -46.756 1.00 0.00 O HETATM 183 C5 A2G A 12 -65.878 -78.151 -45.819 1.00 0.00 C HETATM 184 C6 A2G A 12 -66.453 -78.028 -47.232 1.00 0.00 C HETATM 185 O6 A2G A 12 -67.756 -77.468 -47.167 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.993 -80.705 -42.201 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.600 -81.552 -43.005 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.602 -80.786 -40.729 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.279 -79.739 -46.703 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.070 -78.387 -45.422 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.074 -79.022 -41.834 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.068 -79.880 -40.444 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.500 -80.885 -40.119 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.959 -81.652 -40.570 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.490 -79.008 -47.707 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.326 -77.394 -45.175 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.133 -76.943 -46.199 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.138 -77.375 -43.797 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.802 -80.318 -44.526 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.123 -77.388 -48.072 1.00 0.00 H new HETATM 0 H14 A2G A 12 -65.806 -77.401 -47.846 1.00 0.00 H new