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+ 149:sc= -0.0557 (180deg=-0.466) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0622 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0608 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0513 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0531 USER MOD Single : A 11 A2G O4 : rot 100:sc= 0.0644 USER MOD Single : A 11 A2G O6 : rot 14:sc= 0.447 USER MOD Single : A 12 A2G O3 : rot 94:sc= 0.0639 USER MOD Single : A 12 A2G O4 : rot 93:sc= 0.077 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.773 -70.717 -36.627 1.00 0.00 C HETATM 2 O ACE A 1 -67.339 -71.305 -37.618 1.00 0.00 O HETATM 3 CH3 ACE A 1 -69.059 -69.900 -36.703 1.00 0.00 C HETATM 0 H1 ACE A 1 -69.789 -70.305 -36.003 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.847 -68.862 -36.446 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.461 -69.948 -37.715 1.00 0.00 H new ATOM 7 N PRO A 2 -67.166 -70.760 -35.473 1.00 0.00 N ATOM 8 CA PRO A 2 -65.906 -71.517 -35.249 1.00 0.00 C ATOM 9 C PRO A 2 -66.150 -73.020 -35.158 1.00 0.00 C ATOM 10 O PRO A 2 -65.413 -73.740 -34.484 1.00 0.00 O ATOM 11 CB PRO A 2 -65.363 -70.972 -33.916 1.00 0.00 C ATOM 12 CG PRO A 2 -66.332 -69.929 -33.442 1.00 0.00 C ATOM 13 CD PRO A 2 -67.615 -70.090 -34.254 1.00 0.00 C ATOM 0 HA PRO A 2 -65.208 -71.387 -36.076 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.268 -71.772 -33.182 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.370 -70.543 -34.050 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -66.534 -70.049 -32.378 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.916 -68.930 -33.576 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -68.356 -70.684 -33.719 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -68.076 -69.126 -34.472 1.00 0.00 H new ATOM 21 N THR A 3 -67.189 -73.488 -35.843 1.00 0.00 N ATOM 22 CA THR A 3 -67.521 -74.908 -35.833 1.00 0.00 C ATOM 23 C THR A 3 -66.873 -75.618 -37.017 1.00 0.00 C ATOM 24 O THR A 3 -66.670 -75.023 -38.075 1.00 0.00 O ATOM 25 CB THR A 3 -69.039 -75.090 -35.895 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.527 -74.418 -37.036 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.686 -74.482 -34.649 1.00 0.00 C ATOM 0 H THR A 3 -67.811 -72.910 -36.408 1.00 0.00 H new ATOM 0 HA THR A 3 -67.140 -75.344 -34.910 1.00 0.00 H new ATOM 0 HB THR A 3 -69.278 -76.152 -35.945 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.767 -74.615 -34.699 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.300 -74.979 -33.759 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.453 -73.418 -34.600 1.00 0.00 H new ATOM 34 N THR A 4 -66.551 -76.894 -36.832 1.00 0.00 N ATOM 35 CA THR A 4 -65.926 -77.676 -37.891 1.00 0.00 C ATOM 36 C THR A 4 -66.955 -78.570 -38.578 1.00 0.00 C ATOM 37 O THR A 4 -67.832 -79.136 -37.925 1.00 0.00 O ATOM 38 CB THR A 4 -64.803 -78.540 -37.312 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.339 -79.341 -36.282 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.712 -77.644 -36.723 1.00 0.00 C ATOM 0 H THR A 4 -66.711 -77.405 -35.964 1.00 0.00 H new ATOM 0 HA THR A 4 -65.511 -76.987 -38.627 1.00 0.00 H new ATOM 0 HB THR A 4 -64.376 -79.162 -38.099 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.915 -78.264 -36.312 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.306 -77.003 -37.505 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.136 -77.027 -35.931 1.00 0.00 H new ATOM 47 N THR A 5 -66.841 -78.691 -39.896 1.00 0.00 N ATOM 48 CA THR A 5 -67.767 -79.520 -40.660 1.00 0.00 C ATOM 49 C THR A 5 -67.205 -80.926 -40.837 1.00 0.00 C ATOM 50 O THR A 5 -66.012 -81.159 -40.652 1.00 0.00 O ATOM 51 CB THR A 5 -68.020 -78.891 -42.032 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.851 -78.215 -42.439 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.166 -77.884 -41.938 1.00 0.00 C ATOM 0 H THR A 5 -66.123 -78.230 -40.454 1.00 0.00 H new ATOM 0 HA THR A 5 -68.707 -79.584 -40.112 1.00 0.00 H new ATOM 0 HB THR A 5 -68.282 -79.669 -42.749 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.341 -77.440 -42.918 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.070 -78.392 -41.603 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.905 -77.101 -41.226 1.00 0.00 H new ATOM 60 N PRO A 6 -68.047 -81.860 -41.191 1.00 0.00 N ATOM 61 CA PRO A 6 -67.644 -83.275 -41.405 1.00 0.00 C ATOM 62 C PRO A 6 -66.903 -83.465 -42.726 1.00 0.00 C ATOM 63 O PRO A 6 -67.520 -83.670 -43.772 1.00 0.00 O ATOM 64 CB PRO A 6 -68.969 -84.056 -41.407 1.00 0.00 C ATOM 65 CG PRO A 6 -70.067 -83.056 -41.190 1.00 0.00 C ATOM 66 CD PRO A 6 -69.477 -81.667 -41.424 1.00 0.00 C ATOM 0 HA PRO A 6 -66.953 -83.616 -40.634 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.106 -84.581 -42.353 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.973 -84.811 -40.620 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.895 -83.241 -41.875 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.465 -83.138 -40.179 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.675 -81.312 -42.436 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.899 -80.931 -40.740 1.00 0.00 H new ATOM 74 N LEU A 7 -65.577 -83.394 -42.670 1.00 0.00 N ATOM 75 CA LEU A 7 -64.761 -83.558 -43.868 1.00 0.00 C ATOM 76 C LEU A 7 -64.903 -84.972 -44.422 1.00 0.00 C ATOM 77 O LEU A 7 -64.028 -85.458 -45.140 1.00 0.00 O ATOM 78 CB LEU A 7 -63.293 -83.279 -43.543 1.00 0.00 C ATOM 79 CG LEU A 7 -62.976 -83.787 -42.135 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.479 -84.076 -42.021 1.00 0.00 C ATOM 81 CD2 LEU A 7 -63.367 -82.720 -41.110 1.00 0.00 C ATOM 0 H LEU A 7 -65.048 -83.225 -41.815 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.106 -82.849 -44.620 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.649 -83.770 -44.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.092 -82.210 -43.609 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.538 -84.701 -41.944 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.254 -84.438 -41.018 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.198 -84.834 -42.752 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.916 -83.162 -42.212 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -63.142 -83.080 -40.106 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.804 -81.807 -41.303 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -64.434 -82.512 -41.190 1.00 0.00 H new ATOM 93 N LYS A 8 -66.008 -85.628 -44.084 1.00 0.00 N ATOM 94 CA LYS A 8 -66.252 -86.986 -44.554 1.00 0.00 C ATOM 95 C LYS A 8 -65.404 -87.985 -43.773 1.00 0.00 C ATOM 96 O LYS A 8 -64.984 -87.699 -42.651 1.00 0.00 O ATOM 97 CB LYS A 8 -65.923 -87.091 -46.045 1.00 0.00 C ATOM 98 CG LYS A 8 -66.870 -88.092 -46.708 1.00 0.00 C ATOM 99 CD LYS A 8 -66.497 -88.246 -48.185 1.00 0.00 C ATOM 100 CE LYS A 8 -67.653 -87.753 -49.058 1.00 0.00 C ATOM 101 NZ LYS A 8 -67.920 -86.317 -48.763 1.00 0.00 N ATOM 0 H LYS A 8 -66.744 -85.245 -43.491 1.00 0.00 H new ATOM 0 HA LYS A 8 -67.305 -87.220 -44.397 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.020 -86.114 -46.519 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.889 -87.409 -46.178 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.808 -89.056 -46.204 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.901 -87.750 -46.616 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -65.594 -87.677 -48.404 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -66.278 -89.290 -48.409 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.406 -87.879 -50.112 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -68.547 -88.347 -48.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -68.274 -85.846 -49.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -68.633 -86.244 -48.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -67.040 -85.857 -48.453 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.127 -89.146 -44.300 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.162 -75.938 -37.717 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.945 -75.307 -38.048 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.157 -74.503 -39.332 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.918 -73.837 -39.716 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.261 -73.470 -39.102 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.552 -72.809 -40.325 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.519 -74.174 -38.592 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.037 -75.016 -39.610 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.169 -75.016 -37.363 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.404 -75.792 -36.900 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.573 -75.042 -37.197 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.361 -74.052 -40.904 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.844 -74.813 -41.742 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.047 -73.326 -41.172 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.678 -75.921 -39.500 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.314 -73.246 -40.760 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.471 -73.195 -39.062 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.206 -72.250 -41.105 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.306 -73.630 -40.433 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.689 -73.578 -42.170 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.345 -75.985 -35.829 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.825 -74.364 -36.560 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.267 -73.429 -38.322 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.928 -72.740 -38.364 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.452 -75.176 -40.137 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.364 -75.539 -36.902 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.445 -76.761 -37.397 1.00 0.00 H new HETATM 147 O A2G A 11 -64.213 -81.357 -36.630 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.458 -80.696 -36.658 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.390 -81.388 -35.663 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.696 -80.741 -35.664 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.770 -81.323 -34.266 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.564 -82.075 -33.360 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.356 -81.904 -34.307 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.423 -83.293 -34.593 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.545 -81.198 -35.397 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.159 -81.835 -35.503 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.191 -82.883 -36.461 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.784 -81.387 -36.070 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.763 -82.553 -36.465 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.094 -80.609 -36.006 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.227 -83.441 -35.542 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.195 -82.979 -33.274 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.776 -79.775 -35.347 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.290 -80.310 -34.976 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.021 -79.721 -36.634 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.909 -81.239 -36.362 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.851 -82.224 -34.533 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.442 -80.141 -35.150 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.874 -81.754 -33.341 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.727 -80.285 -33.937 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.522 -82.430 -35.953 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.011 -82.815 -36.993 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.424 -81.085 -35.794 1.00 0.00 H new HETATM 175 O A2G A 12 -66.716 -78.836 -44.687 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.121 -78.930 -43.411 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.715 -78.333 -43.494 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.059 -78.415 -42.195 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.812 -76.873 -43.943 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.507 -76.358 -44.159 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.614 -76.787 -45.245 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.882 -77.406 -46.292 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.957 -77.502 -45.072 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.713 -77.507 -46.403 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.103 -77.351 -46.159 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.884 -79.021 -42.055 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.285 -79.544 -42.994 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.324 -79.084 -40.639 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.156 -78.344 -46.373 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.268 -76.459 -45.104 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.509 -78.000 -41.379 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.188 -78.073 -40.256 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.019 -79.624 -39.997 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.364 -79.600 -40.650 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.529 -78.441 -46.934 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.548 -76.987 -44.315 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.791 -75.740 -45.491 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.313 -76.290 -43.170 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.125 -78.896 -44.217 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.587 -77.353 -47.011 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.352 -76.700 -47.041 1.00 0.00 H new