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 97:sc= 0.0511 USER MOD Single : A 10 A2G O4 : rot -170:sc= 0.72 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.534 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0611 USER MOD Single : A 11 A2G O4 : rot 135:sc= 0.999 USER MOD Single : A 11 A2G O6 : rot 36:sc= 0.984 USER MOD Single : A 12 A2G O3 : rot 95:sc= 0.05 USER MOD Single : A 12 A2G O4 : rot 91:sc= -0.0259 USER MOD Single : A 12 A2G O6 : rot -30:sc= 0.0894 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -66.504 -70.954 -37.386 1.00 0.00 C HETATM 2 O ACE A 1 -65.546 -71.706 -37.564 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.203 -70.283 -38.565 1.00 0.00 C HETATM 0 H1 ACE A 1 -68.250 -70.585 -38.587 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.139 -69.200 -38.457 1.00 0.00 H new HETATM 0 H3 ACE A 1 -66.719 -70.584 -39.494 1.00 0.00 H new ATOM 7 N PRO A 2 -66.969 -70.692 -36.196 1.00 0.00 N ATOM 8 CA PRO A 2 -66.392 -71.274 -34.954 1.00 0.00 C ATOM 9 C PRO A 2 -66.783 -72.738 -34.772 1.00 0.00 C ATOM 10 O PRO A 2 -66.879 -73.230 -33.647 1.00 0.00 O ATOM 11 CB PRO A 2 -66.968 -70.410 -33.820 1.00 0.00 C ATOM 12 CG PRO A 2 -67.844 -69.374 -34.461 1.00 0.00 C ATOM 13 CD PRO A 2 -68.099 -69.813 -35.901 1.00 0.00 C ATOM 0 HA PRO A 2 -65.302 -71.267 -34.978 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -67.540 -71.021 -33.122 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.168 -69.939 -33.249 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -68.784 -69.278 -33.918 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -67.361 -68.397 -34.438 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -69.050 -70.336 -35.998 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -68.133 -68.961 -36.580 1.00 0.00 H new ATOM 21 N THR A 3 -67.007 -73.428 -35.886 1.00 0.00 N ATOM 22 CA THR A 3 -67.388 -74.835 -35.838 1.00 0.00 C ATOM 23 C THR A 3 -66.813 -75.587 -37.033 1.00 0.00 C ATOM 24 O THR A 3 -66.587 -75.005 -38.094 1.00 0.00 O ATOM 25 CB THR A 3 -68.913 -74.964 -35.835 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.425 -74.292 -36.965 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.486 -74.317 -34.575 1.00 0.00 C ATOM 0 H THR A 3 -66.932 -73.039 -36.826 1.00 0.00 H new ATOM 0 HA THR A 3 -66.986 -75.270 -34.923 1.00 0.00 H new ATOM 0 HB THR A 3 -69.190 -76.018 -35.858 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.572 -74.412 -34.579 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.081 -74.815 -33.694 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.214 -73.262 -34.552 1.00 0.00 H new ATOM 34 N THR A 4 -66.580 -76.884 -36.854 1.00 0.00 N ATOM 35 CA THR A 4 -66.031 -77.705 -37.927 1.00 0.00 C ATOM 36 C THR A 4 -67.132 -78.526 -38.591 1.00 0.00 C ATOM 37 O THR A 4 -68.087 -78.944 -37.938 1.00 0.00 O ATOM 38 CB THR A 4 -64.957 -78.643 -37.370 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.326 -79.025 -36.062 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.614 -77.915 -37.310 1.00 0.00 C ATOM 0 H THR A 4 -66.761 -77.385 -35.984 1.00 0.00 H new ATOM 0 HA THR A 4 -65.586 -77.046 -38.672 1.00 0.00 H new ATOM 0 HB THR A 4 -64.867 -79.518 -38.014 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.853 -78.587 -36.913 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.328 -77.595 -38.312 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.702 -77.043 -36.662 1.00 0.00 H new ATOM 47 N THR A 5 -66.991 -78.752 -39.893 1.00 0.00 N ATOM 48 CA THR A 5 -67.979 -79.524 -40.635 1.00 0.00 C ATOM 49 C THR A 5 -67.578 -80.995 -40.692 1.00 0.00 C ATOM 50 O THR A 5 -66.392 -81.327 -40.703 1.00 0.00 O ATOM 51 CB THR A 5 -68.111 -78.974 -42.058 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.837 -78.984 -42.664 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.625 -77.535 -42.012 1.00 0.00 C ATOM 0 H THR A 5 -66.208 -78.414 -40.452 1.00 0.00 H new ATOM 0 HA THR A 5 -68.937 -79.440 -40.122 1.00 0.00 H new ATOM 0 HB THR A 5 -68.810 -79.589 -42.625 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.717 -77.149 -43.027 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.600 -77.512 -41.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.925 -76.916 -41.451 1.00 0.00 H new ATOM 60 N PRO A 6 -68.543 -81.872 -40.726 1.00 0.00 N ATOM 61 CA PRO A 6 -68.305 -83.339 -40.775 1.00 0.00 C ATOM 62 C PRO A 6 -67.216 -83.709 -41.778 1.00 0.00 C ATOM 63 O PRO A 6 -66.684 -82.846 -42.478 1.00 0.00 O ATOM 64 CB PRO A 6 -69.658 -83.936 -41.194 1.00 0.00 C ATOM 65 CG PRO A 6 -70.607 -82.787 -41.370 1.00 0.00 C ATOM 66 CD PRO A 6 -69.971 -81.559 -40.723 1.00 0.00 C ATOM 0 HA PRO A 6 -67.955 -83.720 -39.815 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.560 -84.501 -42.121 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.026 -84.628 -40.436 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.798 -82.607 -42.428 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.568 -83.010 -40.906 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.184 -80.652 -41.288 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.345 -81.399 -39.712 1.00 0.00 H new ATOM 74 N LEU A 7 -66.889 -84.996 -41.842 1.00 0.00 N ATOM 75 CA LEU A 7 -65.862 -85.468 -42.763 1.00 0.00 C ATOM 76 C LEU A 7 -66.285 -85.223 -44.208 1.00 0.00 C ATOM 77 O LEU A 7 -67.333 -84.631 -44.466 1.00 0.00 O ATOM 78 CB LEU A 7 -65.615 -86.963 -42.549 1.00 0.00 C ATOM 79 CG LEU A 7 -64.337 -87.159 -41.733 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.131 -86.707 -42.558 1.00 0.00 C ATOM 81 CD2 LEU A 7 -64.418 -86.325 -40.452 1.00 0.00 C ATOM 0 H LEU A 7 -67.317 -85.725 -41.272 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.943 -84.916 -42.566 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -66.462 -87.411 -42.030 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -65.526 -87.469 -43.510 1.00 0.00 H new ATOM 0 HG LEU A 7 -64.228 -88.213 -41.476 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.220 -86.847 -41.977 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.073 -87.299 -43.472 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -63.240 -85.653 -42.814 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -63.507 -86.464 -39.869 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -64.527 -85.272 -40.710 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -65.278 -86.645 -39.863 1.00 0.00 H new ATOM 93 N LYS A 8 -65.465 -85.683 -45.147 1.00 0.00 N ATOM 94 CA LYS A 8 -65.766 -85.508 -46.563 1.00 0.00 C ATOM 95 C LYS A 8 -66.784 -86.545 -47.026 1.00 0.00 C ATOM 96 O LYS A 8 -66.662 -87.725 -46.696 1.00 0.00 O ATOM 97 CB LYS A 8 -64.486 -85.643 -47.390 1.00 0.00 C ATOM 98 CG LYS A 8 -63.545 -84.480 -47.069 1.00 0.00 C ATOM 99 CD LYS A 8 -63.396 -83.589 -48.303 1.00 0.00 C ATOM 100 CE LYS A 8 -62.637 -84.347 -49.394 1.00 0.00 C ATOM 101 NZ LYS A 8 -61.315 -83.697 -49.622 1.00 0.00 N ATOM 0 H LYS A 8 -64.593 -86.176 -44.955 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.187 -84.513 -46.705 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.997 -86.592 -47.170 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.726 -85.647 -48.453 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -63.938 -83.900 -46.234 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -62.571 -84.861 -46.762 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -64.378 -83.291 -48.669 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -62.862 -82.675 -48.042 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -62.497 -85.387 -49.099 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -63.216 -84.353 -50.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -60.798 -84.212 -50.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -61.460 -82.712 -49.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -60.763 -83.714 -48.741 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.785 -86.174 -47.776 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.211 -75.715 -37.446 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.992 -75.175 -37.906 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.269 -74.394 -39.192 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.032 -73.817 -39.705 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.283 -73.286 -38.899 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.645 -72.642 -40.110 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.531 -73.895 -38.253 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.188 -74.732 -39.192 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.120 -74.720 -37.033 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.352 -75.400 -36.432 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.527 -74.826 -36.987 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.551 -74.168 -40.892 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.107 -74.986 -41.626 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.257 -73.485 -41.324 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.064 -74.994 -38.840 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.485 -73.020 -40.443 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.527 -73.132 -39.142 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.412 -72.407 -41.370 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.470 -73.708 -40.604 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.963 -73.852 -42.307 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.354 -75.282 -35.348 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.662 -74.069 -36.288 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.207 -73.098 -37.942 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.839 -72.558 -38.220 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.675 -75.069 -39.945 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.317 -75.262 -36.604 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.326 -76.470 -36.636 1.00 0.00 H new HETATM 147 O A2G A 11 -63.585 -80.473 -35.496 1.00 0.00 O HETATM 148 C1 A2G A 11 -64.964 -80.355 -35.767 1.00 0.00 C HETATM 149 C2 A2G A 11 -65.737 -80.795 -34.520 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.172 -80.689 -34.757 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.331 -79.910 -33.339 1.00 0.00 C HETATM 152 O3 A2G A 11 -65.944 -80.395 -32.153 1.00 0.00 O HETATM 153 C4 A2G A 11 -63.810 -79.941 -33.178 1.00 0.00 C HETATM 154 O4 A2G A 11 -63.401 -81.246 -32.794 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.149 -79.569 -34.506 1.00 0.00 C HETATM 156 C6 A2G A 11 -61.629 -79.681 -34.374 1.00 0.00 C HETATM 157 O6 A2G A 11 -61.252 -81.050 -34.378 1.00 0.00 O HETATM 158 C7 A2G A 11 -67.969 -81.744 -34.622 1.00 0.00 C HETATM 159 O7 A2G A 11 -67.559 -82.858 -34.295 1.00 0.00 O HETATM 160 C8 A2G A 11 -69.449 -81.509 -34.907 1.00 0.00 C HETATM 0 HO4 A2G A 11 -62.622 -81.514 -33.325 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.321 -80.985 -31.680 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.570 -79.791 -35.031 1.00 0.00 H new HETATM 0 H8B A2G A 11 -69.835 -80.751 -34.225 1.00 0.00 H new HETATM 0 H8A A2G A 11 -69.572 -81.169 -35.935 1.00 0.00 H new HETATM 0 H8 A2G A 11 -69.999 -82.439 -34.765 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.297 -79.204 -33.451 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.418 -78.548 -34.775 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.511 -79.226 -32.411 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.655 -78.886 -33.523 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.500 -81.834 -34.293 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.837 -81.549 -34.986 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.142 -79.157 -35.196 1.00 0.00 H new HETATM 175 O A2G A 12 -67.391 -79.335 -44.904 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.766 -79.869 -43.759 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.290 -80.107 -44.085 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.603 -80.665 -42.926 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.646 -78.780 -44.491 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.311 -79.013 -44.916 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.444 -78.155 -45.635 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.332 -78.972 -46.792 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.916 -78.048 -45.229 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.736 -77.502 -46.400 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.120 -77.610 -46.098 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.906 -81.793 -43.017 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.795 -82.430 -44.064 1.00 0.00 O HETATM 188 C8 A2G A 12 -63.284 -82.305 -41.722 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.065 -79.622 -46.805 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.290 -79.106 -45.891 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.658 -80.181 -42.030 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.596 -81.557 -41.328 1.00 0.00 H new HETATM 0 H8A A2G A 12 -64.070 -82.495 -40.991 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.741 -83.229 -41.920 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.507 -78.058 -47.309 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.011 -77.379 -44.374 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.052 -77.161 -45.852 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.643 -78.101 -43.638 1.00 0.00 H new HETATM 0 H2 A2G A 12 -65.210 -80.817 -44.908 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.268 -78.381 -45.511 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.474 -76.461 -46.588 1.00 0.00 H new