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+ 172:sc= 0 (180deg=-0.0819) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0579 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0609 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00618 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0526 USER MOD Single : A 11 A2G O4 : rot 120:sc= 1.15 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.573 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.0592 USER MOD Single : A 12 A2G O4 : rot 89:sc= 0.0836 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.305 -71.181 -33.442 1.00 0.00 C HETATM 2 O ACE A 1 -69.210 -71.972 -33.707 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.311 -70.395 -32.135 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.415 -70.635 -31.562 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.327 -69.327 -32.353 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.195 -70.660 -31.555 1.00 0.00 H new ATOM 7 N PRO A 2 -67.306 -70.972 -34.255 1.00 0.00 N ATOM 8 CA PRO A 2 -67.167 -71.664 -35.564 1.00 0.00 C ATOM 9 C PRO A 2 -67.463 -73.158 -35.455 1.00 0.00 C ATOM 10 O PRO A 2 -67.638 -73.688 -34.358 1.00 0.00 O ATOM 11 CB PRO A 2 -65.703 -71.427 -35.971 1.00 0.00 C ATOM 12 CG PRO A 2 -65.071 -70.615 -34.878 1.00 0.00 C ATOM 13 CD PRO A 2 -66.196 -70.051 -34.013 1.00 0.00 C ATOM 0 HA PRO A 2 -67.877 -71.281 -36.297 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.180 -72.375 -36.099 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.648 -70.901 -36.924 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.401 -71.233 -34.280 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.470 -69.809 -35.298 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.918 -70.025 -32.959 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.451 -69.031 -34.300 1.00 0.00 H new ATOM 21 N THR A 3 -67.517 -73.830 -36.600 1.00 0.00 N ATOM 22 CA THR A 3 -67.792 -75.262 -36.622 1.00 0.00 C ATOM 23 C THR A 3 -67.037 -75.936 -37.763 1.00 0.00 C ATOM 24 O THR A 3 -66.744 -75.310 -38.782 1.00 0.00 O ATOM 25 CB THR A 3 -69.294 -75.503 -36.789 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.934 -74.257 -36.961 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.854 -76.177 -35.535 1.00 0.00 C ATOM 0 H THR A 3 -67.375 -73.410 -37.519 1.00 0.00 H new ATOM 0 HA THR A 3 -67.458 -75.691 -35.677 1.00 0.00 H new ATOM 0 HB THR A 3 -69.467 -76.145 -37.653 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.924 -76.346 -35.660 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.351 -77.132 -35.380 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.687 -75.534 -34.671 1.00 0.00 H new ATOM 34 N THR A 4 -66.725 -77.216 -37.584 1.00 0.00 N ATOM 35 CA THR A 4 -66.003 -77.965 -38.606 1.00 0.00 C ATOM 36 C THR A 4 -66.961 -78.844 -39.404 1.00 0.00 C ATOM 37 O THR A 4 -67.894 -79.425 -38.849 1.00 0.00 O ATOM 38 CB THR A 4 -64.930 -78.839 -37.953 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.546 -79.665 -36.990 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.894 -77.955 -37.257 1.00 0.00 C ATOM 0 H THR A 4 -66.959 -77.752 -36.748 1.00 0.00 H new ATOM 0 HA THR A 4 -65.530 -77.254 -39.284 1.00 0.00 H new ATOM 0 HB THR A 4 -64.437 -79.443 -38.715 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.133 -78.583 -36.794 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.426 -77.297 -37.989 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.384 -77.354 -36.491 1.00 0.00 H new ATOM 47 N THR A 5 -66.725 -78.935 -40.708 1.00 0.00 N ATOM 48 CA THR A 5 -67.575 -79.746 -41.573 1.00 0.00 C ATOM 49 C THR A 5 -66.996 -81.148 -41.731 1.00 0.00 C ATOM 50 O THR A 5 -65.789 -81.353 -41.594 1.00 0.00 O ATOM 51 CB THR A 5 -67.703 -79.087 -42.948 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.512 -78.381 -43.221 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.871 -78.101 -42.944 1.00 0.00 C ATOM 0 H THR A 5 -65.959 -78.462 -41.187 1.00 0.00 H new ATOM 0 HA THR A 5 -68.561 -79.821 -41.114 1.00 0.00 H new ATOM 0 HB THR A 5 -67.878 -79.851 -43.705 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.957 -77.635 -43.926 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.794 -78.632 -42.712 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.696 -77.332 -42.192 1.00 0.00 H new ATOM 60 N PRO A 6 -67.834 -82.108 -42.014 1.00 0.00 N ATOM 61 CA PRO A 6 -67.415 -83.524 -42.193 1.00 0.00 C ATOM 62 C PRO A 6 -66.157 -83.645 -43.048 1.00 0.00 C ATOM 63 O PRO A 6 -66.207 -83.487 -44.268 1.00 0.00 O ATOM 64 CB PRO A 6 -68.613 -84.194 -42.885 1.00 0.00 C ATOM 65 CG PRO A 6 -69.659 -83.135 -43.075 1.00 0.00 C ATOM 66 CD PRO A 6 -69.275 -81.948 -42.196 1.00 0.00 C ATOM 0 HA PRO A 6 -67.162 -83.991 -41.241 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.316 -84.619 -43.844 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.000 -85.013 -42.279 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.715 -82.835 -44.121 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.643 -83.514 -42.799 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.516 -80.999 -42.676 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.804 -81.967 -41.243 1.00 0.00 H new ATOM 74 N LEU A 7 -65.032 -83.927 -42.401 1.00 0.00 N ATOM 75 CA LEU A 7 -63.767 -84.067 -43.113 1.00 0.00 C ATOM 76 C LEU A 7 -63.815 -85.261 -44.062 1.00 0.00 C ATOM 77 O LEU A 7 -62.783 -85.840 -44.398 1.00 0.00 O ATOM 78 CB LEU A 7 -62.622 -84.252 -42.114 1.00 0.00 C ATOM 79 CG LEU A 7 -62.791 -83.267 -40.957 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.326 -84.005 -39.729 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.436 -82.639 -40.622 1.00 0.00 C ATOM 0 H LEU A 7 -64.969 -84.062 -41.392 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.598 -83.161 -43.695 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.616 -85.275 -41.737 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -61.664 -84.088 -42.608 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.495 -82.486 -41.246 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.446 -83.301 -38.905 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.291 -84.454 -39.966 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.623 -84.786 -39.439 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.555 -81.936 -39.797 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.734 -83.421 -40.334 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.053 -82.112 -41.496 1.00 0.00 H new ATOM 93 N LYS A 8 -65.021 -85.622 -44.488 1.00 0.00 N ATOM 94 CA LYS A 8 -65.192 -86.750 -45.398 1.00 0.00 C ATOM 95 C LYS A 8 -64.873 -86.334 -46.830 1.00 0.00 C ATOM 96 O LYS A 8 -64.441 -85.207 -47.069 1.00 0.00 O ATOM 97 CB LYS A 8 -66.630 -87.268 -45.322 1.00 0.00 C ATOM 98 CG LYS A 8 -66.899 -87.823 -43.922 1.00 0.00 C ATOM 99 CD LYS A 8 -67.202 -89.320 -44.014 1.00 0.00 C ATOM 100 CE LYS A 8 -67.327 -89.903 -42.605 1.00 0.00 C ATOM 101 NZ LYS A 8 -68.598 -89.432 -41.984 1.00 0.00 N ATOM 0 H LYS A 8 -65.888 -85.155 -44.221 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.505 -87.542 -45.100 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -67.330 -86.463 -45.546 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.788 -88.045 -46.070 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.034 -87.655 -43.281 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.739 -87.299 -43.467 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.126 -89.481 -44.569 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -66.409 -89.830 -44.561 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.312 -90.992 -42.648 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.477 -89.596 -41.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -68.751 -89.932 -41.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -68.539 -88.409 -41.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -69.392 -89.626 -42.627 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.063 -87.184 -47.803 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.218 -74.003 -36.556 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.234 -74.386 -37.490 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.348 -73.468 -38.709 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.350 -73.833 -39.706 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.143 -72.018 -38.265 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.375 -71.149 -39.363 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.122 -71.687 -37.137 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.451 -71.711 -37.641 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.982 -72.720 -36.018 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.020 -72.447 -34.928 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.957 -71.080 -34.549 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.710 -74.233 -40.923 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.883 -74.321 -41.280 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.573 -74.544 -41.891 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.832 -72.605 -37.515 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.323 -70.902 -39.390 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.360 -73.781 -39.467 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.964 -73.652 -42.035 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.955 -75.343 -41.482 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.987 -74.860 -42.849 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.833 -73.084 -34.064 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.981 -72.661 -35.590 1.00 0.00 H new HETATM 0 H4 A2G A 10 -71.900 -70.695 -36.744 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.121 -71.888 -37.909 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.337 -73.576 -39.155 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.623 -70.903 -33.852 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.018 -72.689 -35.292 1.00 0.00 H new HETATM 147 O A2G A 11 -64.359 -81.634 -37.385 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.622 -81.011 -37.400 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.535 -81.759 -36.427 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.862 -81.154 -36.417 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.924 -81.709 -35.025 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.692 -82.518 -34.147 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.486 -82.233 -35.072 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.498 -83.620 -35.376 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.697 -81.483 -36.150 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.294 -82.082 -36.270 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.383 -83.397 -36.798 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.949 -81.876 -36.669 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.909 -83.080 -36.921 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.276 -81.124 -36.652 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.001 -83.777 -36.206 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.293 -83.411 -34.092 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.958 -80.159 -36.213 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.431 -80.682 -35.668 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.257 -80.336 -37.405 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.089 -81.816 -36.871 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.811 -82.103 -35.293 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.625 -80.429 -35.882 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.013 -82.075 -34.103 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.923 -80.679 -34.667 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.631 -82.797 -36.745 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.484 -83.780 -36.876 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.676 -81.460 -36.917 1.00 0.00 H new HETATM 175 O A2G A 12 -66.013 -78.951 -45.429 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.646 -79.095 -44.075 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.234 -78.534 -43.901 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.808 -78.668 -42.512 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.223 -77.062 -44.315 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.893 -76.569 -44.279 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.779 -76.928 -45.734 1.00 0.00 C HETATM 182 O4 A2G A 12 -63.893 -77.553 -46.650 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.151 -77.602 -45.810 1.00 0.00 C HETATM 184 C6 A2G A 12 -66.672 -77.548 -47.248 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.091 -77.497 -47.234 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.793 -79.459 -42.178 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.156 -80.117 -43.000 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.451 -79.523 -40.693 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.137 -78.497 -46.749 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.477 -76.685 -45.159 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.297 -78.146 -41.785 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.186 -78.527 -40.337 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.314 -79.889 -40.136 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.609 -80.198 -40.542 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.334 -78.424 -47.802 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.849 -77.088 -45.149 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.878 -75.873 -45.987 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.841 -76.486 -43.626 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.542 -79.093 -44.531 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.426 -77.461 -48.154 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.271 -76.673 -47.759 1.00 0.00 H new