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 96:sc= 0.0463 USER MOD Single : A 10 A2G O4 : rot -165:sc= 0.392 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.227 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0618 USER MOD Single : A 11 A2G O4 : rot 124:sc= 1.12 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.776 USER MOD Single : A 12 A2G O3 : rot 90:sc= 0.0492 USER MOD Single : A 12 A2G O4 : rot 89:sc= 0.0622 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.886 -70.265 -34.079 1.00 0.00 C HETATM 2 O ACE A 1 -68.961 -70.424 -34.656 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.806 -69.485 -32.772 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.414 -70.131 -31.986 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.146 -68.627 -32.900 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.801 -69.138 -32.494 1.00 0.00 H new ATOM 7 N PRO A 2 -66.769 -70.751 -34.549 1.00 0.00 N ATOM 8 CA PRO A 2 -66.693 -71.533 -35.812 1.00 0.00 C ATOM 9 C PRO A 2 -67.218 -72.955 -35.636 1.00 0.00 C ATOM 10 O PRO A 2 -67.535 -73.376 -34.524 1.00 0.00 O ATOM 11 CB PRO A 2 -65.197 -71.545 -36.166 1.00 0.00 C ATOM 12 CG PRO A 2 -64.486 -70.769 -35.096 1.00 0.00 C ATOM 13 CD PRO A 2 -65.454 -70.606 -33.926 1.00 0.00 C ATOM 0 HA PRO A 2 -67.309 -71.092 -36.595 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.821 -72.567 -36.216 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.029 -71.095 -37.145 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.585 -71.293 -34.778 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.173 -69.795 -35.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.288 -71.362 -33.159 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.343 -69.634 -33.445 1.00 0.00 H new ATOM 21 N THR A 3 -67.309 -73.688 -36.741 1.00 0.00 N ATOM 22 CA THR A 3 -67.799 -75.061 -36.696 1.00 0.00 C ATOM 23 C THR A 3 -67.093 -75.915 -37.745 1.00 0.00 C ATOM 24 O THR A 3 -66.382 -75.396 -38.606 1.00 0.00 O ATOM 25 CB THR A 3 -69.309 -75.086 -36.945 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.742 -73.771 -37.220 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.032 -75.593 -35.698 1.00 0.00 C ATOM 0 H THR A 3 -67.052 -73.358 -37.671 1.00 0.00 H new ATOM 0 HA THR A 3 -67.588 -75.471 -35.708 1.00 0.00 H new ATOM 0 HB THR A 3 -69.530 -75.746 -37.784 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.106 -75.609 -35.881 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.689 -76.601 -35.463 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.817 -74.932 -34.859 1.00 0.00 H new ATOM 34 N THR A 4 -67.296 -77.226 -37.667 1.00 0.00 N ATOM 35 CA THR A 4 -66.674 -78.142 -38.615 1.00 0.00 C ATOM 36 C THR A 4 -67.661 -79.225 -39.041 1.00 0.00 C ATOM 37 O THR A 4 -68.840 -79.176 -38.691 1.00 0.00 O ATOM 38 CB THR A 4 -65.442 -78.793 -37.982 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.832 -79.418 -36.778 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.394 -77.725 -37.668 1.00 0.00 C ATOM 0 H THR A 4 -67.882 -77.675 -36.963 1.00 0.00 H new ATOM 0 HA THR A 4 -66.373 -77.574 -39.495 1.00 0.00 H new ATOM 0 HB THR A 4 -65.018 -79.522 -38.672 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.520 -78.195 -37.218 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.101 -77.221 -38.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.813 -76.997 -36.973 1.00 0.00 H new ATOM 47 N THR A 5 -67.170 -80.201 -39.798 1.00 0.00 N ATOM 48 CA THR A 5 -68.019 -81.291 -40.266 1.00 0.00 C ATOM 49 C THR A 5 -67.225 -82.591 -40.349 1.00 0.00 C ATOM 50 O THR A 5 -66.004 -82.577 -40.495 1.00 0.00 O ATOM 51 CB THR A 5 -68.592 -80.952 -41.644 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.681 -80.111 -42.316 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.922 -80.213 -41.485 1.00 0.00 C ATOM 0 H THR A 5 -66.197 -80.260 -40.098 1.00 0.00 H new ATOM 0 HA THR A 5 -68.835 -81.422 -39.555 1.00 0.00 H new ATOM 0 HB THR A 5 -68.754 -81.870 -42.209 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.325 -79.974 -42.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.628 -80.846 -40.947 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.762 -79.292 -40.925 1.00 0.00 H new ATOM 60 N PRO A 6 -67.900 -83.704 -40.257 1.00 0.00 N ATOM 61 CA PRO A 6 -67.261 -85.047 -40.316 1.00 0.00 C ATOM 62 C PRO A 6 -66.228 -85.139 -41.436 1.00 0.00 C ATOM 63 O PRO A 6 -66.550 -85.528 -42.560 1.00 0.00 O ATOM 64 CB PRO A 6 -68.427 -86.016 -40.568 1.00 0.00 C ATOM 65 CG PRO A 6 -69.677 -85.189 -40.644 1.00 0.00 C ATOM 66 CD PRO A 6 -69.348 -83.806 -40.087 1.00 0.00 C ATOM 0 HA PRO A 6 -66.715 -85.273 -39.400 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.274 -86.570 -41.494 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.499 -86.750 -39.765 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.025 -85.114 -41.674 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.479 -85.653 -40.069 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.872 -83.020 -40.630 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.636 -83.716 -39.040 1.00 0.00 H new ATOM 74 N LEU A 7 -64.988 -84.781 -41.122 1.00 0.00 N ATOM 75 CA LEU A 7 -63.917 -84.825 -42.111 1.00 0.00 C ATOM 76 C LEU A 7 -64.492 -84.822 -43.524 1.00 0.00 C ATOM 77 O LEU A 7 -64.753 -85.877 -44.101 1.00 0.00 O ATOM 78 CB LEU A 7 -63.069 -86.081 -41.906 1.00 0.00 C ATOM 79 CG LEU A 7 -61.768 -85.710 -41.193 1.00 0.00 C ATOM 80 CD1 LEU A 7 -60.913 -84.836 -42.112 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.094 -84.935 -39.914 1.00 0.00 C ATOM 0 H LEU A 7 -64.701 -84.459 -40.198 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.293 -83.940 -41.983 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.622 -86.813 -41.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.849 -86.545 -42.868 1.00 0.00 H new ATOM 0 HG LEU A 7 -61.219 -86.618 -40.941 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -59.986 -84.572 -41.604 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.682 -85.385 -43.025 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.461 -83.928 -42.363 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.168 -84.669 -39.404 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.642 -84.027 -40.168 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.705 -85.556 -39.258 1.00 0.00 H new ATOM 93 N LYS A 8 -64.686 -83.628 -44.075 1.00 0.00 N ATOM 94 CA LYS A 8 -65.231 -83.499 -45.422 1.00 0.00 C ATOM 95 C LYS A 8 -66.403 -84.456 -45.620 1.00 0.00 C ATOM 96 O LYS A 8 -66.203 -85.621 -45.961 1.00 0.00 O ATOM 97 CB LYS A 8 -64.144 -83.799 -46.456 1.00 0.00 C ATOM 98 CG LYS A 8 -64.772 -83.880 -47.848 1.00 0.00 C ATOM 99 CD LYS A 8 -63.707 -83.590 -48.908 1.00 0.00 C ATOM 100 CE LYS A 8 -63.656 -82.086 -49.180 1.00 0.00 C ATOM 101 NZ LYS A 8 -62.309 -81.721 -49.705 1.00 0.00 N ATOM 0 H LYS A 8 -64.476 -82.743 -43.614 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.585 -82.477 -45.554 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.382 -83.020 -46.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -63.647 -84.739 -46.215 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.199 -84.870 -48.008 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -65.588 -83.163 -47.932 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.733 -83.942 -48.567 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -63.937 -84.129 -49.827 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -64.426 -81.810 -49.900 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -63.863 -81.533 -48.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -62.274 -80.698 -49.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -61.583 -81.971 -49.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -62.129 -82.239 -50.589 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.621 -84.030 -45.427 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.786 -72.730 -37.649 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.886 -73.740 -38.044 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.437 -73.446 -39.476 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.510 -74.474 -39.933 1.00 0.00 N HETATM 123 C3 A2G A 10 -69.762 -72.073 -39.520 1.00 0.00 C HETATM 124 O3 A2G A 10 -69.469 -71.733 -40.868 1.00 0.00 O HETATM 125 C4 A2G A 10 -70.700 -71.020 -38.923 1.00 0.00 C HETATM 126 O4 A2G A 10 -71.828 -70.858 -39.770 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.167 -71.469 -37.534 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.188 -70.470 -36.986 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.028 -69.222 -37.643 1.00 0.00 O HETATM 130 C7 A2G A 10 -69.788 -75.227 -40.992 1.00 0.00 C HETATM 131 O7 A2G A 10 -70.825 -75.110 -41.645 1.00 0.00 O HETATM 132 C8 A2G A 10 -68.755 -76.290 -41.352 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.303 -70.035 -39.529 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -70.188 -71.173 -41.228 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.633 -74.618 -39.432 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.800 -75.811 -41.566 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.636 -76.979 -40.516 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.090 -76.840 -42.231 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.052 -70.347 -35.911 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.311 -71.524 -36.862 1.00 0.00 H new HETATM 0 H4 A2G A 10 -70.168 -70.073 -38.835 1.00 0.00 H new HETATM 0 H3 A2G A 10 -68.838 -72.106 -38.942 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.305 -73.446 -40.135 1.00 0.00 H new HETATM 0 H15 A2G A 10 -72.683 -68.582 -37.294 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.199 -70.847 -37.139 1.00 0.00 H new HETATM 147 O A2G A 11 -64.488 -81.321 -36.916 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.806 -80.825 -36.866 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.485 -81.395 -35.619 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.858 -80.912 -35.529 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.695 -80.971 -34.380 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.242 -81.601 -33.230 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.231 -81.385 -34.541 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.138 -82.802 -34.544 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.688 -80.836 -35.862 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.252 -81.321 -36.072 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.234 -82.740 -36.119 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.878 -81.757 -35.434 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.737 -82.980 -35.416 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.261 -81.130 -35.291 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.694 -83.099 -35.366 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.729 -82.411 -33.026 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.038 -79.908 -35.539 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.292 -80.519 -34.389 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.469 -80.505 -36.160 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.012 -81.917 -35.222 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.615 -80.965 -35.263 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.705 -79.746 -35.839 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.647 -80.984 -33.713 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.755 -79.889 -34.264 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.506 -82.483 -35.682 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.315 -83.051 -36.254 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.850 -80.911 -36.998 1.00 0.00 H new HETATM 175 O A2G A 12 -67.693 -81.022 -44.466 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.936 -80.798 -43.298 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.727 -79.937 -43.670 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.909 -79.684 -42.490 1.00 0.00 N HETATM 179 C3 A2G A 12 -66.217 -78.614 -44.264 1.00 0.00 C HETATM 180 O3 A2G A 12 -65.105 -77.864 -44.730 1.00 0.00 O HETATM 181 C4 A2G A 12 -67.164 -78.900 -45.431 1.00 0.00 C HETATM 182 O4 A2G A 12 -66.441 -79.510 -46.489 1.00 0.00 O HETATM 183 C5 A2G A 12 -68.279 -79.840 -44.965 1.00 0.00 C HETATM 184 C6 A2G A 12 -69.179 -80.200 -46.148 1.00 0.00 C HETATM 185 O6 A2G A 12 -70.440 -80.641 -45.666 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.621 -80.012 -42.462 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.045 -80.542 -43.412 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.878 -79.714 -41.165 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.449 -80.483 -46.372 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.929 -78.089 -45.667 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.333 -79.247 -41.671 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.920 -78.644 -40.959 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.344 -80.260 -40.345 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.838 -80.024 -41.262 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.713 -80.982 -46.748 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.871 -79.350 -44.192 1.00 0.00 H new HETATM 0 H4 A2G A 12 -67.601 -77.965 -45.782 1.00 0.00 H new HETATM 0 H3 A2G A 12 -66.744 -78.045 -43.499 1.00 0.00 H new HETATM 0 H2 A2G A 12 -65.119 -80.463 -44.406 1.00 0.00 H new HETATM 0 H15 A2G A 12 -71.018 -80.870 -46.424 1.00 0.00 H new HETATM 0 H14 A2G A 12 -69.308 -79.334 -46.797 1.00 0.00 H new