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 89:sc= 0.0487 USER MOD Single : A 10 A2G O4 : rot -172:sc= 1.14 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.772 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0607 USER MOD Single : A 11 A2G O4 : rot 125:sc= 1.07 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.474 USER MOD Single : A 12 A2G O3 : rot 95:sc= 0.0537 USER MOD Single : A 12 A2G O4 : rot 89:sc= 0.0736 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -65.891 -70.801 -33.361 1.00 0.00 C HETATM 2 O ACE A 1 -66.783 -71.629 -33.174 1.00 0.00 O HETATM 3 CH3 ACE A 1 -65.286 -70.025 -32.197 1.00 0.00 C HETATM 0 H1 ACE A 1 -64.217 -70.230 -32.139 1.00 0.00 H new HETATM 0 H2 ACE A 1 -65.443 -68.957 -32.351 1.00 0.00 H new HETATM 0 H3 ACE A 1 -65.765 -70.332 -31.267 1.00 0.00 H new ATOM 7 N PRO A 2 -65.421 -70.547 -34.551 1.00 0.00 N ATOM 8 CA PRO A 2 -65.913 -71.225 -35.780 1.00 0.00 C ATOM 9 C PRO A 2 -66.069 -72.730 -35.579 1.00 0.00 C ATOM 10 O PRO A 2 -65.273 -73.359 -34.882 1.00 0.00 O ATOM 11 CB PRO A 2 -64.843 -70.924 -36.841 1.00 0.00 C ATOM 12 CG PRO A 2 -63.786 -70.093 -36.174 1.00 0.00 C ATOM 13 CD PRO A 2 -64.365 -69.582 -34.857 1.00 0.00 C ATOM 0 HA PRO A 2 -66.902 -70.868 -36.066 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.417 -71.848 -37.232 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.277 -70.390 -37.686 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -62.889 -70.686 -35.994 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.494 -69.260 -36.813 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.610 -69.551 -34.072 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.761 -68.572 -34.958 1.00 0.00 H new ATOM 21 N THR A 3 -67.100 -73.301 -36.194 1.00 0.00 N ATOM 22 CA THR A 3 -67.349 -74.733 -36.076 1.00 0.00 C ATOM 23 C THR A 3 -66.696 -75.488 -37.229 1.00 0.00 C ATOM 24 O THR A 3 -65.914 -74.920 -37.992 1.00 0.00 O ATOM 25 CB THR A 3 -68.855 -75.002 -36.075 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.415 -74.436 -37.239 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.498 -74.350 -34.850 1.00 0.00 C ATOM 0 H THR A 3 -67.772 -72.799 -36.775 1.00 0.00 H new ATOM 0 HA THR A 3 -66.917 -75.082 -35.138 1.00 0.00 H new ATOM 0 HB THR A 3 -69.034 -76.077 -36.048 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.570 -74.545 -34.855 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.058 -74.765 -33.944 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.325 -73.274 -34.877 1.00 0.00 H new ATOM 34 N THR A 4 -67.022 -76.770 -37.350 1.00 0.00 N ATOM 35 CA THR A 4 -66.461 -77.594 -38.415 1.00 0.00 C ATOM 36 C THR A 4 -67.531 -78.506 -39.007 1.00 0.00 C ATOM 37 O THR A 4 -68.385 -79.025 -38.289 1.00 0.00 O ATOM 38 CB THR A 4 -65.311 -78.443 -37.868 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.787 -79.195 -36.772 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.179 -77.534 -37.387 1.00 0.00 C ATOM 0 H THR A 4 -67.667 -77.259 -36.729 1.00 0.00 H new ATOM 0 HA THR A 4 -66.086 -76.936 -39.199 1.00 0.00 H new ATOM 0 HB THR A 4 -64.939 -79.102 -38.652 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.363 -78.143 -36.999 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.817 -76.932 -38.220 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.549 -76.878 -36.599 1.00 0.00 H new ATOM 47 N THR A 5 -67.477 -78.696 -40.321 1.00 0.00 N ATOM 48 CA THR A 5 -68.447 -79.547 -41.001 1.00 0.00 C ATOM 49 C THR A 5 -67.913 -80.970 -41.130 1.00 0.00 C ATOM 50 O THR A 5 -66.703 -81.192 -41.145 1.00 0.00 O ATOM 51 CB THR A 5 -68.751 -78.987 -42.391 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.591 -78.354 -42.886 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.877 -77.954 -42.300 1.00 0.00 C ATOM 0 H THR A 5 -66.777 -78.276 -40.933 1.00 0.00 H new ATOM 0 HA THR A 5 -69.362 -79.566 -40.410 1.00 0.00 H new ATOM 0 HB THR A 5 -69.056 -79.798 -43.052 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.089 -77.559 -43.293 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.773 -78.427 -41.899 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.571 -77.140 -41.643 1.00 0.00 H new ATOM 60 N PRO A 6 -68.795 -81.928 -41.220 1.00 0.00 N ATOM 61 CA PRO A 6 -68.424 -83.363 -41.346 1.00 0.00 C ATOM 62 C PRO A 6 -67.299 -83.576 -42.355 1.00 0.00 C ATOM 63 O PRO A 6 -67.548 -83.890 -43.519 1.00 0.00 O ATOM 64 CB PRO A 6 -69.714 -84.054 -41.813 1.00 0.00 C ATOM 65 CG PRO A 6 -70.763 -82.988 -41.939 1.00 0.00 C ATOM 66 CD PRO A 6 -70.246 -81.748 -41.213 1.00 0.00 C ATOM 0 HA PRO A 6 -68.048 -83.764 -40.405 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.558 -84.556 -42.768 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.023 -84.817 -41.098 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.959 -82.765 -42.988 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.704 -83.323 -41.503 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.539 -80.832 -41.725 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.638 -81.685 -40.198 1.00 0.00 H new ATOM 74 N LEU A 7 -66.063 -83.403 -41.901 1.00 0.00 N ATOM 75 CA LEU A 7 -64.907 -83.578 -42.773 1.00 0.00 C ATOM 76 C LEU A 7 -64.807 -85.026 -43.246 1.00 0.00 C ATOM 77 O LEU A 7 -64.013 -85.806 -42.722 1.00 0.00 O ATOM 78 CB LEU A 7 -63.627 -83.193 -42.028 1.00 0.00 C ATOM 79 CG LEU A 7 -63.656 -83.790 -40.621 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.271 -84.335 -40.268 1.00 0.00 C ATOM 81 CD2 LEU A 7 -64.046 -82.703 -39.616 1.00 0.00 C ATOM 0 H LEU A 7 -65.836 -83.144 -40.941 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.030 -82.931 -43.642 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.754 -83.557 -42.571 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.538 -82.108 -41.972 1.00 0.00 H new ATOM 0 HG LEU A 7 -64.385 -84.600 -40.585 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.292 -84.760 -39.265 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.991 -85.108 -40.984 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.542 -83.526 -40.303 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -64.067 -83.127 -38.612 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -63.316 -81.894 -39.653 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -65.033 -82.313 -39.866 1.00 0.00 H new ATOM 93 N LYS A 8 -65.618 -85.375 -44.240 1.00 0.00 N ATOM 94 CA LYS A 8 -65.612 -86.731 -44.776 1.00 0.00 C ATOM 95 C LYS A 8 -65.564 -87.754 -43.645 1.00 0.00 C ATOM 96 O LYS A 8 -66.532 -87.900 -42.898 1.00 0.00 O ATOM 97 CB LYS A 8 -64.403 -86.926 -45.694 1.00 0.00 C ATOM 98 CG LYS A 8 -64.434 -85.878 -46.808 1.00 0.00 C ATOM 99 CD LYS A 8 -63.310 -86.160 -47.807 1.00 0.00 C ATOM 100 CE LYS A 8 -63.874 -86.921 -49.008 1.00 0.00 C ATOM 101 NZ LYS A 8 -62.771 -87.234 -49.960 1.00 0.00 N ATOM 0 H LYS A 8 -66.282 -84.743 -44.687 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.529 -86.879 -45.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.480 -86.836 -45.121 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.416 -87.928 -46.122 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.399 -85.899 -47.315 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -64.318 -84.880 -46.386 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.858 -85.224 -48.136 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -62.523 -86.744 -47.330 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -64.354 -87.841 -48.676 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -64.639 -86.323 -49.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -63.154 -87.751 -50.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -62.332 -86.349 -50.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -62.056 -87.820 -49.483 1.00 0.00 H new HETATM 115 N NH2 A 9 -64.490 -88.474 -43.473 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.012 -76.107 -37.563 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.922 -75.411 -38.123 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.408 -74.702 -39.390 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.308 -73.971 -40.008 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.539 -73.739 -39.023 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.081 -73.174 -40.207 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.634 -74.501 -38.273 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.243 -75.437 -39.149 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.017 -75.241 -37.085 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.091 -76.076 -36.383 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.355 -75.818 -36.977 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.848 -74.308 -41.209 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.310 -75.241 -41.865 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.711 -73.454 -41.758 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.027 -75.832 -38.712 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.806 -73.744 -40.539 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.884 -73.188 -39.510 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.042 -72.419 -41.843 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.857 -73.508 -41.083 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.420 -73.824 -42.741 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.120 -75.832 -35.321 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.598 -74.519 -36.383 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.385 -73.798 -37.913 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.149 -72.945 -38.387 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.776 -75.441 -40.102 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.042 -76.354 -36.529 1.00 0.00 H new HETATM 0 H14 A2G A 10 -72.851 -77.136 -36.460 1.00 0.00 H new HETATM 147 O A2G A 11 -64.681 -81.202 -37.212 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.930 -80.563 -37.080 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.692 -81.233 -35.933 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.997 -80.606 -35.763 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.873 -81.103 -34.646 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.509 -81.834 -33.606 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.469 -81.663 -34.876 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.548 -83.063 -35.099 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.844 -80.987 -36.098 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.474 -81.605 -36.386 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.621 -83.001 -36.599 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.114 -81.325 -35.794 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.120 -82.545 -35.965 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.419 -80.548 -35.661 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.115 -83.284 -35.950 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.101 -82.722 -33.534 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.054 -79.598 -35.618 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.431 -80.016 -34.710 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.501 -79.831 -36.478 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.260 -81.240 -35.700 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.798 -81.423 -35.551 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.730 -79.920 -35.906 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.853 -81.469 -33.998 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.803 -80.052 -34.364 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.844 -82.287 -36.164 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.744 -83.398 -36.785 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.029 -81.137 -37.264 1.00 0.00 H new HETATM 175 O A2G A 12 -67.466 -79.154 -45.075 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.879 -79.165 -43.792 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.457 -78.613 -43.914 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.807 -78.611 -42.609 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.517 -77.190 -44.473 1.00 0.00 C HETATM 180 O3 A2G A 12 -64.200 -76.719 -44.710 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.302 -77.192 -45.787 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.580 -77.922 -46.769 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.667 -77.847 -45.565 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.421 -77.932 -46.894 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.818 -77.967 -46.643 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.646 -79.231 -42.419 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.054 -79.833 -43.314 1.00 0.00 O HETATM 188 C8 A2G A 12 -63.035 -79.103 -41.027 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.836 -78.867 -46.728 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.961 -76.874 -45.648 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.250 -78.126 -41.829 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.854 -78.051 -40.804 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.722 -79.517 -40.289 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.092 -79.649 -40.992 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.116 -78.824 -47.441 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.245 -77.256 -44.855 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.443 -76.166 -46.128 1.00 0.00 H new HETATM 0 H3 A2G A 12 -66.012 -76.537 -43.754 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.879 -79.244 -44.588 1.00 0.00 H new HETATM 0 H15 A2G A 12 -70.302 -78.020 -47.494 1.00 0.00 H new HETATM 0 H14 A2G A 12 -68.174 -77.074 -47.520 1.00 0.00 H new