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 92:sc= 0.0503 USER MOD Single : A 10 A2G O4 : rot -173:sc= 0.801 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.6 USER MOD Single : A 11 A2G O3 : rot 94:sc= 0.059 USER MOD Single : A 11 A2G O4 : rot 126:sc= 1 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.908 USER MOD Single : A 12 A2G O3 : rot 98:sc= 0.0459 USER MOD Single : A 12 A2G O4 : rot 87:sc= 0.0594 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.011 -70.410 -34.590 1.00 0.00 C HETATM 2 O ACE A 1 -68.497 -71.510 -34.324 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.963 -69.302 -33.543 1.00 0.00 C HETATM 0 H1 ACE A 1 -66.927 -69.014 -33.365 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.523 -68.438 -33.901 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.405 -69.661 -32.613 1.00 0.00 H new ATOM 7 N PRO A 2 -67.517 -70.136 -35.766 1.00 0.00 N ATOM 8 CA PRO A 2 -67.494 -71.116 -36.885 1.00 0.00 C ATOM 9 C PRO A 2 -67.041 -72.499 -36.424 1.00 0.00 C ATOM 10 O PRO A 2 -66.022 -72.635 -35.746 1.00 0.00 O ATOM 11 CB PRO A 2 -66.499 -70.524 -37.895 1.00 0.00 C ATOM 12 CG PRO A 2 -65.993 -69.238 -37.310 1.00 0.00 C ATOM 13 CD PRO A 2 -66.923 -68.860 -36.159 1.00 0.00 C ATOM 0 HA PRO A 2 -68.487 -71.264 -37.309 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.676 -71.215 -38.076 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.984 -70.347 -38.855 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.970 -69.355 -36.953 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.979 -68.452 -38.065 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.376 -68.401 -35.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -67.682 -68.144 -36.475 1.00 0.00 H new ATOM 21 N THR A 3 -67.803 -73.522 -36.798 1.00 0.00 N ATOM 22 CA THR A 3 -67.470 -74.889 -36.418 1.00 0.00 C ATOM 23 C THR A 3 -66.656 -75.568 -37.516 1.00 0.00 C ATOM 24 O THR A 3 -66.187 -74.914 -38.447 1.00 0.00 O ATOM 25 CB THR A 3 -68.751 -75.688 -36.162 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.860 -74.865 -36.452 1.00 0.00 O ATOM 27 CG2 THR A 3 -68.817 -76.106 -34.693 1.00 0.00 C ATOM 0 H THR A 3 -68.649 -73.431 -37.360 1.00 0.00 H new ATOM 0 HA THR A 3 -66.874 -74.857 -35.506 1.00 0.00 H new ATOM 0 HB THR A 3 -68.759 -76.578 -36.791 1.00 0.00 H new ATOM 0 HG21 THR A 3 -69.730 -76.674 -34.517 1.00 0.00 H new ATOM 0 HG22 THR A 3 -67.953 -76.725 -34.452 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.815 -75.218 -34.061 1.00 0.00 H new ATOM 34 N THR A 4 -66.494 -76.881 -37.399 1.00 0.00 N ATOM 35 CA THR A 4 -65.734 -77.637 -38.388 1.00 0.00 C ATOM 36 C THR A 4 -66.673 -78.347 -39.357 1.00 0.00 C ATOM 37 O THR A 4 -67.758 -78.787 -38.977 1.00 0.00 O ATOM 38 CB THR A 4 -64.846 -78.668 -37.687 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.658 -79.475 -36.862 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.811 -77.956 -36.816 1.00 0.00 C ATOM 0 H THR A 4 -66.875 -77.441 -36.636 1.00 0.00 H new ATOM 0 HA THR A 4 -65.110 -76.941 -38.949 1.00 0.00 H new ATOM 0 HB THR A 4 -64.334 -79.276 -38.433 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.182 -78.695 -36.320 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.191 -77.313 -37.440 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.321 -77.351 -36.066 1.00 0.00 H new ATOM 47 N THR A 5 -66.248 -78.456 -40.612 1.00 0.00 N ATOM 48 CA THR A 5 -67.061 -79.115 -41.629 1.00 0.00 C ATOM 49 C THR A 5 -66.688 -80.589 -41.740 1.00 0.00 C ATOM 50 O THR A 5 -65.553 -80.978 -41.459 1.00 0.00 O ATOM 51 CB THR A 5 -66.858 -78.431 -42.982 1.00 0.00 C ATOM 52 OG1 THR A 5 -65.495 -78.094 -43.118 1.00 0.00 O ATOM 53 CG2 THR A 5 -67.693 -77.151 -43.046 1.00 0.00 C ATOM 0 H THR A 5 -65.353 -78.100 -40.948 1.00 0.00 H new ATOM 0 HA THR A 5 -68.108 -79.039 -41.337 1.00 0.00 H new ATOM 0 HB THR A 5 -67.166 -79.105 -43.782 1.00 0.00 H new ATOM 0 HG21 THR A 5 -67.545 -76.668 -44.012 1.00 0.00 H new ATOM 0 HG22 THR A 5 -68.747 -77.398 -42.922 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.383 -76.474 -42.250 1.00 0.00 H new ATOM 60 N PRO A 6 -67.620 -81.408 -42.144 1.00 0.00 N ATOM 61 CA PRO A 6 -67.404 -82.872 -42.297 1.00 0.00 C ATOM 62 C PRO A 6 -66.082 -83.185 -42.992 1.00 0.00 C ATOM 63 O PRO A 6 -65.851 -82.766 -44.126 1.00 0.00 O ATOM 64 CB PRO A 6 -68.593 -83.350 -43.146 1.00 0.00 C ATOM 65 CG PRO A 6 -69.432 -82.141 -43.443 1.00 0.00 C ATOM 66 CD PRO A 6 -68.985 -81.027 -42.500 1.00 0.00 C ATOM 0 HA PRO A 6 -67.348 -83.372 -41.330 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.246 -83.815 -44.069 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.174 -84.100 -42.609 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.309 -81.835 -44.482 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.489 -82.364 -43.299 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.015 -80.052 -42.987 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.626 -80.964 -41.621 1.00 0.00 H new ATOM 74 N LEU A 7 -65.218 -83.925 -42.304 1.00 0.00 N ATOM 75 CA LEU A 7 -63.922 -84.289 -42.866 1.00 0.00 C ATOM 76 C LEU A 7 -64.100 -85.183 -44.088 1.00 0.00 C ATOM 77 O LEU A 7 -63.212 -85.963 -44.433 1.00 0.00 O ATOM 78 CB LEU A 7 -63.084 -85.019 -41.815 1.00 0.00 C ATOM 79 CG LEU A 7 -62.629 -84.025 -40.744 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.843 -83.531 -39.956 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.652 -84.717 -39.792 1.00 0.00 C ATOM 0 H LEU A 7 -65.390 -84.282 -41.364 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.409 -83.376 -43.170 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.669 -85.818 -41.359 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.218 -85.485 -42.285 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.137 -83.177 -41.221 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.518 -82.823 -39.193 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.541 -83.040 -40.634 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -64.336 -84.378 -39.479 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.326 -84.011 -39.028 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.146 -85.564 -39.316 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.786 -85.070 -40.352 1.00 0.00 H new ATOM 93 N LYS A 8 -65.252 -85.064 -44.740 1.00 0.00 N ATOM 94 CA LYS A 8 -65.535 -85.866 -45.924 1.00 0.00 C ATOM 95 C LYS A 8 -66.651 -85.232 -46.747 1.00 0.00 C ATOM 96 O LYS A 8 -67.181 -84.186 -46.375 1.00 0.00 O ATOM 97 CB LYS A 8 -65.945 -87.281 -45.509 1.00 0.00 C ATOM 98 CG LYS A 8 -67.101 -87.206 -44.509 1.00 0.00 C ATOM 99 CD LYS A 8 -67.461 -88.615 -44.036 1.00 0.00 C ATOM 100 CE LYS A 8 -68.983 -88.761 -43.981 1.00 0.00 C ATOM 101 NZ LYS A 8 -69.334 -90.046 -43.312 1.00 0.00 N ATOM 0 H LYS A 8 -66.000 -84.425 -44.471 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.632 -85.912 -46.533 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.245 -87.856 -46.385 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.097 -87.800 -45.062 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.819 -86.586 -43.658 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.967 -86.735 -44.973 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -67.038 -89.357 -44.713 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -67.031 -88.801 -43.052 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -69.420 -87.924 -43.437 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -69.398 -88.738 -44.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -70.368 -90.146 -43.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -68.929 -90.839 -43.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -68.950 -90.050 -42.345 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.040 -85.806 -47.853 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.900 -75.371 -35.437 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.062 -75.595 -36.550 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.802 -75.132 -37.806 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.973 -75.351 -38.986 1.00 0.00 N HETATM 123 C3 A2G A 10 -72.141 -73.646 -37.670 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.939 -73.240 -38.772 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.914 -73.417 -36.369 1.00 0.00 C HETATM 126 O4 A2G A 10 -74.179 -74.057 -36.451 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.122 -73.999 -35.197 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.929 -73.853 -33.905 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.028 -72.983 -34.131 1.00 0.00 O HETATM 130 C7 A2G A 10 -71.332 -76.219 -39.926 1.00 0.00 C HETATM 131 O7 A2G A 10 -72.367 -76.882 -39.865 1.00 0.00 O HETATM 132 C8 A2G A 10 -70.414 -76.314 -41.141 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.716 -73.823 -35.665 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -73.887 -73.330 -38.540 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -70.103 -74.829 -39.091 1.00 0.00 H new HETATM 0 H8B A2G A 10 -70.360 -75.343 -41.633 1.00 0.00 H new HETATM 0 H8A A2G A 10 -69.416 -76.614 -40.821 1.00 0.00 H new HETATM 0 H8 A2G A 10 -70.809 -77.053 -41.838 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.296 -73.458 -33.110 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.175 -73.469 -35.099 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.058 -72.348 -36.215 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.220 -73.063 -37.654 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.722 -75.706 -37.918 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.547 -72.890 -33.305 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.285 -74.828 -33.574 1.00 0.00 H new HETATM 147 O A2G A 11 -64.643 -81.536 -37.273 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.826 -80.776 -37.377 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.916 -81.476 -36.562 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.165 -80.728 -36.646 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.462 -81.582 -35.105 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.408 -82.343 -34.369 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.097 -82.270 -35.044 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.227 -83.620 -35.467 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.117 -81.540 -35.965 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.776 -82.275 -35.977 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.899 -83.474 -36.728 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.286 -81.305 -37.065 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.345 -82.488 -37.404 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.511 -80.404 -37.163 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.586 -83.801 -36.186 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -67.124 -83.281 -34.342 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.178 -79.744 -36.378 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.736 -79.988 -36.181 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.311 -79.593 -37.863 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.363 -80.985 -37.515 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.465 -82.502 -34.957 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.971 -80.520 -35.609 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.723 -82.244 -34.021 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.385 -80.583 -34.675 1.00 0.00 H new HETATM 0 H2 A2G A 11 -67.085 -82.475 -36.964 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.039 -83.944 -36.737 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.005 -81.639 -36.411 1.00 0.00 H new HETATM 175 O A2G A 12 -65.010 -78.709 -45.316 1.00 0.00 O HETATM 176 C1 A2G A 12 -64.798 -78.992 -43.951 1.00 0.00 C HETATM 177 C2 A2G A 12 -63.302 -78.851 -43.660 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.035 -79.142 -42.257 1.00 0.00 N HETATM 179 C3 A2G A 12 -62.857 -77.427 -43.997 1.00 0.00 C HETATM 180 O3 A2G A 12 -61.448 -77.324 -43.853 1.00 0.00 O HETATM 181 C4 A2G A 12 -63.248 -77.098 -45.440 1.00 0.00 C HETATM 182 O4 A2G A 12 -62.503 -77.915 -46.330 1.00 0.00 O HETATM 183 C5 A2G A 12 -64.742 -77.363 -45.636 1.00 0.00 C HETATM 184 C6 A2G A 12 -65.121 -77.120 -47.098 1.00 0.00 C HETATM 185 O6 A2G A 12 -66.480 -76.711 -47.174 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.192 -80.108 -41.904 1.00 0.00 C HETATM 187 O7 A2G A 12 -61.594 -80.807 -42.721 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.007 -80.325 -40.406 1.00 0.00 C HETATM 0 HO4 A2G A 12 -62.974 -78.764 -46.467 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -61.022 -77.412 -44.731 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -63.503 -78.596 -41.534 1.00 0.00 H new HETATM 0 H8B A2G A 12 -61.625 -79.411 -39.950 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.965 -80.582 -39.955 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.298 -81.137 -40.241 1.00 0.00 H new HETATM 0 H6 A2G A 12 -64.971 -78.030 -47.680 1.00 0.00 H new HETATM 0 H5 A2G A 12 -65.318 -76.697 -44.994 1.00 0.00 H new HETATM 0 H4 A2G A 12 -63.034 -76.049 -45.644 1.00 0.00 H new HETATM 0 H3 A2G A 12 -63.343 -76.725 -43.320 1.00 0.00 H new HETATM 0 H2 A2G A 12 -62.744 -79.560 -44.272 1.00 0.00 H new HETATM 0 H15 A2G A 12 -66.722 -76.554 -48.110 1.00 0.00 H new HETATM 0 H14 A2G A 12 -64.475 -76.355 -47.530 1.00 0.00 H new