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= 0.0636 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0646 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0811 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0578 USER MOD Single : A 11 A2G O4 : rot 132:sc= 0.676 USER MOD Single : A 11 A2G O6 : rot 29:sc= 0.967 USER MOD Single : A 12 A2G O3 : rot 93:sc= 0.0535 USER MOD Single : A 12 A2G O4 : rot 94:sc= 0.0781 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.125 -69.822 -34.212 1.00 0.00 C HETATM 2 O ACE A 1 -68.993 -70.666 -34.440 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.356 -68.717 -33.187 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.604 -68.787 -32.401 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.281 -67.746 -33.676 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.348 -68.828 -32.750 1.00 0.00 H new ATOM 7 N PRO A 2 -66.975 -69.828 -34.829 1.00 0.00 N ATOM 8 CA PRO A 2 -66.608 -70.842 -35.854 1.00 0.00 C ATOM 9 C PRO A 2 -66.989 -72.256 -35.420 1.00 0.00 C ATOM 10 O PRO A 2 -67.276 -72.500 -34.249 1.00 0.00 O ATOM 11 CB PRO A 2 -65.084 -70.708 -36.000 1.00 0.00 C ATOM 12 CG PRO A 2 -64.646 -69.630 -35.053 1.00 0.00 C ATOM 13 CD PRO A 2 -65.894 -68.866 -34.616 1.00 0.00 C ATOM 0 HA PRO A 2 -67.137 -70.674 -36.792 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.590 -71.651 -35.766 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.816 -70.453 -37.025 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.139 -70.061 -34.190 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.936 -68.959 -35.538 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.831 -68.558 -33.572 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.039 -67.962 -35.207 1.00 0.00 H new ATOM 21 N THR A 3 -66.987 -73.182 -36.373 1.00 0.00 N ATOM 22 CA THR A 3 -67.334 -74.567 -36.078 1.00 0.00 C ATOM 23 C THR A 3 -66.531 -75.519 -36.959 1.00 0.00 C ATOM 24 O THR A 3 -65.576 -75.112 -37.622 1.00 0.00 O ATOM 25 CB THR A 3 -68.829 -74.793 -36.311 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.141 -74.420 -37.635 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.641 -73.923 -35.348 1.00 0.00 C ATOM 0 H THR A 3 -66.751 -73.001 -37.349 1.00 0.00 H new ATOM 0 HA THR A 3 -67.095 -74.767 -35.033 1.00 0.00 H new ATOM 0 HB THR A 3 -69.070 -75.842 -36.143 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.705 -74.088 -35.518 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.392 -74.188 -34.320 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.405 -72.873 -35.519 1.00 0.00 H new ATOM 34 N THR A 4 -66.924 -76.789 -36.962 1.00 0.00 N ATOM 35 CA THR A 4 -66.234 -77.790 -37.767 1.00 0.00 C ATOM 36 C THR A 4 -67.236 -78.736 -38.421 1.00 0.00 C ATOM 37 O THR A 4 -68.414 -78.752 -38.064 1.00 0.00 O ATOM 38 CB THR A 4 -65.270 -78.592 -36.888 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.898 -78.854 -35.653 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.001 -77.778 -36.634 1.00 0.00 C ATOM 0 H THR A 4 -67.711 -77.147 -36.420 1.00 0.00 H new ATOM 0 HA THR A 4 -65.673 -77.277 -38.548 1.00 0.00 H new ATOM 0 HB THR A 4 -65.008 -79.524 -37.389 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.319 -78.353 -36.008 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.518 -77.551 -37.584 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.260 -76.848 -36.128 1.00 0.00 H new ATOM 47 N THR A 5 -66.760 -79.525 -39.379 1.00 0.00 N ATOM 48 CA THR A 5 -67.624 -80.471 -40.075 1.00 0.00 C ATOM 49 C THR A 5 -66.850 -81.734 -40.440 1.00 0.00 C ATOM 50 O THR A 5 -65.622 -81.720 -40.527 1.00 0.00 O ATOM 51 CB THR A 5 -68.186 -79.829 -41.346 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.114 -79.290 -42.089 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.148 -78.700 -40.974 1.00 0.00 C ATOM 0 H THR A 5 -65.788 -79.528 -39.689 1.00 0.00 H new ATOM 0 HA THR A 5 -68.445 -80.740 -39.411 1.00 0.00 H new ATOM 0 HB THR A 5 -68.718 -80.579 -41.931 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.545 -78.246 -41.882 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.969 -79.102 -40.380 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.617 -77.945 -40.394 1.00 0.00 H new ATOM 60 N PRO A 6 -67.548 -82.816 -40.652 1.00 0.00 N ATOM 61 CA PRO A 6 -66.931 -84.121 -41.012 1.00 0.00 C ATOM 62 C PRO A 6 -66.468 -84.152 -42.466 1.00 0.00 C ATOM 63 O PRO A 6 -66.961 -83.395 -43.301 1.00 0.00 O ATOM 64 CB PRO A 6 -68.047 -85.151 -40.773 1.00 0.00 C ATOM 65 CG PRO A 6 -69.246 -84.395 -40.285 1.00 0.00 C ATOM 66 CD PRO A 6 -69.004 -82.914 -40.571 1.00 0.00 C ATOM 0 HA PRO A 6 -66.038 -84.320 -40.420 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.278 -85.689 -41.692 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.735 -85.894 -40.039 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.148 -84.740 -40.790 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.395 -84.560 -39.218 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.480 -82.602 -41.501 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.406 -82.281 -39.779 1.00 0.00 H new ATOM 74 N LEU A 7 -65.516 -85.032 -42.760 1.00 0.00 N ATOM 75 CA LEU A 7 -64.995 -85.155 -44.116 1.00 0.00 C ATOM 76 C LEU A 7 -66.095 -85.605 -45.074 1.00 0.00 C ATOM 77 O LEU A 7 -67.255 -85.740 -44.683 1.00 0.00 O ATOM 78 CB LEU A 7 -63.847 -86.166 -44.145 1.00 0.00 C ATOM 79 CG LEU A 7 -62.566 -85.496 -43.645 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.093 -84.465 -44.672 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.843 -84.797 -42.313 1.00 0.00 C ATOM 0 H LEU A 7 -65.092 -85.666 -42.083 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.628 -84.179 -44.434 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -64.089 -87.025 -43.520 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.703 -86.540 -45.159 1.00 0.00 H new ATOM 0 HG LEU A 7 -61.792 -86.251 -43.506 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.180 -83.988 -44.315 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.895 -84.962 -45.622 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.866 -83.710 -44.812 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.931 -84.319 -41.956 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -63.617 -84.042 -42.452 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -63.179 -85.531 -41.580 1.00 0.00 H new ATOM 93 N LYS A 8 -65.722 -85.834 -46.328 1.00 0.00 N ATOM 94 CA LYS A 8 -66.685 -86.269 -47.334 1.00 0.00 C ATOM 95 C LYS A 8 -66.960 -87.763 -47.203 1.00 0.00 C ATOM 96 O LYS A 8 -68.054 -88.162 -46.806 1.00 0.00 O ATOM 97 CB LYS A 8 -66.150 -85.967 -48.735 1.00 0.00 C ATOM 98 CG LYS A 8 -65.833 -84.475 -48.850 1.00 0.00 C ATOM 99 CD LYS A 8 -64.325 -84.285 -49.026 1.00 0.00 C ATOM 100 CE LYS A 8 -63.984 -82.795 -48.958 1.00 0.00 C ATOM 101 NZ LYS A 8 -62.520 -82.610 -49.157 1.00 0.00 N ATOM 0 H LYS A 8 -64.767 -85.727 -46.671 1.00 0.00 H new ATOM 0 HA LYS A 8 -67.616 -85.725 -47.176 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -65.253 -86.556 -48.928 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.887 -86.252 -49.486 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.366 -84.044 -49.697 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.175 -83.950 -47.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -63.787 -84.827 -48.249 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.005 -84.698 -49.983 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -64.537 -82.249 -49.722 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -64.285 -82.386 -47.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -62.289 -81.597 -49.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -62.001 -83.118 -48.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -62.246 -82.986 -50.087 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.025 -88.618 -47.516 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -70.883 -75.903 -38.097 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.568 -75.512 -38.419 1.00 0.00 C HETATM 121 C2 A2G A 10 -69.542 -75.088 -39.888 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.194 -74.684 -40.270 1.00 0.00 N HETATM 123 C3 A2G A 10 -70.518 -73.927 -40.094 1.00 0.00 C HETATM 124 O3 A2G A 10 -70.602 -73.622 -41.478 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.903 -74.321 -39.573 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.439 -75.350 -40.392 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.791 -74.825 -38.132 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.157 -75.319 -37.652 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.182 -74.591 -38.310 1.00 0.00 O HETATM 130 C7 A2G A 10 -67.569 -75.259 -41.292 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.076 -76.152 -41.972 1.00 0.00 O HETATM 132 C8 A2G A 10 -66.146 -74.784 -41.563 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.154 -76.223 -40.050 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -71.304 -74.167 -41.891 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -67.723 -73.948 -39.744 1.00 0.00 H new HETATM 0 H8B A2G A 10 -66.154 -73.715 -41.778 1.00 0.00 H new HETATM 0 H8A A2G A 10 -65.526 -74.973 -40.687 1.00 0.00 H new HETATM 0 H8 A2G A 10 -65.739 -75.323 -42.418 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.242 -75.193 -36.573 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.447 -74.015 -37.488 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.559 -73.451 -39.600 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.162 -73.053 -39.548 1.00 0.00 H new HETATM 0 H2 A2G A 10 -69.841 -75.929 -40.514 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.057 -74.909 -38.004 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.263 -76.384 -37.858 1.00 0.00 H new HETATM 147 O A2G A 11 -64.263 -80.107 -34.557 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.552 -80.116 -35.128 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.558 -80.471 -34.030 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.909 -80.498 -34.578 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.464 -79.433 -32.911 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.299 -79.824 -31.831 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.016 -79.335 -32.425 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.643 -80.555 -31.800 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.095 -79.070 -33.617 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.638 -79.059 -33.151 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.180 -80.394 -33.000 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.679 -81.573 -34.452 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.312 -82.598 -33.877 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.067 -81.484 -35.077 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.773 -80.846 -32.144 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.775 -80.337 -31.181 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.269 -79.678 -35.066 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.620 -80.663 -34.620 1.00 0.00 H new HETATM 0 H8A A2G A 11 -69.973 -81.306 -36.148 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.602 -82.419 -34.910 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.551 -78.524 -32.205 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.342 -78.106 -34.063 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.927 -78.518 -31.709 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.787 -78.463 -33.288 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.328 -81.459 -33.630 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.664 -80.978 -33.621 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.018 -78.530 -33.874 1.00 0.00 H new HETATM 175 O A2G A 12 -67.708 -79.719 -44.305 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.830 -80.037 -43.250 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.406 -79.706 -43.698 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.458 -80.031 -42.637 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.320 -78.217 -44.042 1.00 0.00 C HETATM 180 O3 A2G A 12 -64.041 -77.934 -44.591 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.403 -77.864 -45.066 1.00 0.00 C HETATM 182 O4 A2G A 12 -66.113 -78.504 -46.300 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.769 -78.333 -44.557 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.832 -78.076 -45.627 1.00 0.00 C HETATM 185 O6 A2G A 12 -70.102 -77.935 -45.008 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.431 -80.844 -42.859 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.214 -81.366 -43.953 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.490 -81.076 -41.682 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.593 -79.357 -46.347 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.081 -78.004 -45.568 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.586 -79.627 -41.709 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.058 -80.125 -41.368 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.046 -81.513 -40.853 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.692 -81.755 -41.982 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.852 -78.900 -46.340 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.026 -77.790 -43.647 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.424 -76.784 -45.210 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.469 -77.626 -43.138 1.00 0.00 H new HETATM 0 H2 A2G A 12 -65.156 -80.297 -44.579 1.00 0.00 H new HETATM 0 H15 A2G A 12 -70.783 -77.769 -45.693 1.00 0.00 H new HETATM 0 H14 A2G A 12 -68.587 -77.175 -46.189 1.00 0.00 H new