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 84:sc= 0.0664 USER MOD Single : A 10 A2G O4 : rot -172:sc= 0.334 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.248 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0669 USER MOD Single : A 11 A2G O4 : rot 126:sc= 1.13 USER MOD Single : A 11 A2G O6 : rot 45:sc= 1.05 USER MOD Single : A 12 A2G O3 : rot 92:sc= 0.0742 USER MOD Single : A 12 A2G O4 : rot 89:sc= -0.0748 USER MOD Single : A 12 A2G O6 : rot -26:sc= 0.342 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.748 -70.515 -34.449 1.00 0.00 C HETATM 2 O ACE A 1 -68.577 -71.398 -34.672 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.945 -69.528 -33.304 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.113 -69.611 -32.605 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.986 -68.514 -33.701 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.877 -69.753 -32.786 1.00 0.00 H new ATOM 7 N PRO A 2 -66.670 -70.378 -35.171 1.00 0.00 N ATOM 8 CA PRO A 2 -66.345 -71.267 -36.320 1.00 0.00 C ATOM 9 C PRO A 2 -66.584 -72.738 -35.991 1.00 0.00 C ATOM 10 O PRO A 2 -65.918 -73.306 -35.125 1.00 0.00 O ATOM 11 CB PRO A 2 -64.857 -71.005 -36.599 1.00 0.00 C ATOM 12 CG PRO A 2 -64.396 -69.985 -35.599 1.00 0.00 C ATOM 13 CD PRO A 2 -65.640 -69.361 -34.971 1.00 0.00 C ATOM 0 HA PRO A 2 -66.979 -71.057 -37.181 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.279 -71.925 -36.506 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.714 -70.640 -37.616 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.774 -70.451 -34.835 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.787 -69.221 -36.083 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.490 -69.144 -33.913 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.905 -68.421 -35.455 1.00 0.00 H new ATOM 21 N THR A 3 -67.536 -73.347 -36.688 1.00 0.00 N ATOM 22 CA THR A 3 -67.854 -74.754 -36.461 1.00 0.00 C ATOM 23 C THR A 3 -67.073 -75.641 -37.424 1.00 0.00 C ATOM 24 O THR A 3 -66.778 -75.242 -38.551 1.00 0.00 O ATOM 25 CB THR A 3 -69.355 -74.987 -36.651 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.721 -74.541 -37.939 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.140 -74.188 -35.610 1.00 0.00 C ATOM 0 H THR A 3 -68.098 -72.895 -37.409 1.00 0.00 H new ATOM 0 HA THR A 3 -67.573 -75.011 -35.440 1.00 0.00 H new ATOM 0 HB THR A 3 -69.578 -76.048 -36.536 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.208 -74.358 -35.750 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.850 -74.510 -34.610 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.923 -73.126 -35.727 1.00 0.00 H new ATOM 34 N THR A 4 -66.741 -76.846 -36.973 1.00 0.00 N ATOM 35 CA THR A 4 -65.993 -77.782 -37.804 1.00 0.00 C ATOM 36 C THR A 4 -66.926 -78.829 -38.404 1.00 0.00 C ATOM 37 O THR A 4 -67.872 -79.277 -37.755 1.00 0.00 O ATOM 38 CB THR A 4 -64.914 -78.476 -36.969 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.531 -79.103 -35.866 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.913 -77.441 -36.452 1.00 0.00 C ATOM 0 H THR A 4 -66.976 -77.196 -36.044 1.00 0.00 H new ATOM 0 HA THR A 4 -65.522 -77.224 -38.613 1.00 0.00 H new ATOM 0 HB THR A 4 -64.392 -79.209 -37.583 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.147 -77.940 -35.858 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.445 -76.934 -37.296 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.433 -76.710 -35.833 1.00 0.00 H new ATOM 47 N THR A 5 -66.653 -79.216 -39.646 1.00 0.00 N ATOM 48 CA THR A 5 -67.475 -80.212 -40.324 1.00 0.00 C ATOM 49 C THR A 5 -66.892 -81.609 -40.133 1.00 0.00 C ATOM 50 O THR A 5 -65.747 -81.762 -39.708 1.00 0.00 O ATOM 51 CB THR A 5 -67.558 -79.892 -41.819 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.489 -79.035 -42.156 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.877 -79.179 -42.124 1.00 0.00 C ATOM 0 H THR A 5 -65.875 -78.858 -40.200 1.00 0.00 H new ATOM 0 HA THR A 5 -68.475 -80.185 -39.891 1.00 0.00 H new ATOM 0 HB THR A 5 -67.504 -80.816 -42.394 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.931 -78.954 -43.189 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.711 -79.823 -41.847 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.930 -78.252 -41.554 1.00 0.00 H new ATOM 60 N PRO A 6 -67.659 -82.618 -40.439 1.00 0.00 N ATOM 61 CA PRO A 6 -67.226 -84.035 -40.308 1.00 0.00 C ATOM 62 C PRO A 6 -66.267 -84.445 -41.424 1.00 0.00 C ATOM 63 O PRO A 6 -66.199 -85.616 -41.796 1.00 0.00 O ATOM 64 CB PRO A 6 -68.530 -84.845 -40.385 1.00 0.00 C ATOM 65 CG PRO A 6 -69.649 -83.859 -40.551 1.00 0.00 C ATOM 66 CD PRO A 6 -69.027 -82.520 -40.943 1.00 0.00 C ATOM 0 HA PRO A 6 -66.679 -84.203 -39.380 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.502 -85.542 -41.223 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.670 -85.438 -39.481 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.347 -84.197 -41.317 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.215 -83.762 -39.625 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.047 -82.369 -42.022 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.561 -81.683 -40.494 1.00 0.00 H new ATOM 74 N LEU A 7 -65.531 -83.472 -41.951 1.00 0.00 N ATOM 75 CA LEU A 7 -64.580 -83.743 -43.023 1.00 0.00 C ATOM 76 C LEU A 7 -64.927 -85.051 -43.728 1.00 0.00 C ATOM 77 O LEU A 7 -64.322 -86.090 -43.462 1.00 0.00 O ATOM 78 CB LEU A 7 -63.162 -83.827 -42.455 1.00 0.00 C ATOM 79 CG LEU A 7 -62.154 -83.873 -43.604 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.188 -82.549 -44.369 1.00 0.00 C ATOM 81 CD2 LEU A 7 -60.749 -84.099 -43.040 1.00 0.00 C ATOM 0 H LEU A 7 -65.574 -82.496 -41.656 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.633 -82.929 -43.745 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.963 -82.966 -41.817 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.060 -84.716 -41.832 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.412 -84.689 -44.280 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.469 -82.583 -45.188 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.188 -82.387 -44.771 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.931 -81.732 -43.694 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.029 -84.132 -43.858 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.493 -83.283 -42.364 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.723 -85.043 -42.496 1.00 0.00 H new ATOM 93 N LYS A 8 -65.902 -84.992 -44.628 1.00 0.00 N ATOM 94 CA LYS A 8 -66.320 -86.179 -45.365 1.00 0.00 C ATOM 95 C LYS A 8 -65.358 -86.463 -46.514 1.00 0.00 C ATOM 96 O LYS A 8 -64.805 -85.536 -47.107 1.00 0.00 O ATOM 97 CB LYS A 8 -67.733 -85.979 -45.919 1.00 0.00 C ATOM 98 CG LYS A 8 -67.665 -85.151 -47.204 1.00 0.00 C ATOM 99 CD LYS A 8 -69.035 -84.528 -47.482 1.00 0.00 C ATOM 100 CE LYS A 8 -68.960 -83.674 -48.750 1.00 0.00 C ATOM 101 NZ LYS A 8 -70.035 -84.090 -49.694 1.00 0.00 N ATOM 0 H LYS A 8 -66.414 -84.142 -44.864 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.314 -87.028 -44.682 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -68.196 -86.945 -46.120 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -68.356 -85.474 -45.181 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.911 -84.370 -47.106 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.364 -85.782 -48.040 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -69.785 -85.310 -47.602 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -69.346 -83.915 -46.636 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -69.071 -82.619 -48.498 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -67.984 -83.788 -49.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -69.984 -83.510 -50.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -69.909 -85.092 -49.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -70.963 -83.959 -49.243 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.122 -87.698 -46.865 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.408 -76.110 -38.305 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.181 -75.588 -38.762 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.394 -75.032 -40.171 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.144 -74.486 -40.688 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.465 -73.941 -40.124 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.761 -73.509 -41.443 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.733 -74.499 -39.473 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.293 -75.500 -40.311 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.383 -75.108 -38.115 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.630 -75.747 -37.499 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.791 -75.186 -38.092 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.544 -75.024 -41.744 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.991 -76.001 -42.344 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.238 -74.370 -42.183 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.168 -75.768 -39.961 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.424 -74.110 -41.843 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.723 -73.677 -40.231 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.422 -73.327 -42.441 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.515 -74.420 -41.369 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.843 -74.895 -43.053 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.642 -75.581 -36.422 1.00 0.00 H new HETATM 0 H5 A2G A 10 -72.006 -74.329 -37.452 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.455 -73.695 -39.335 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.098 -73.097 -39.540 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.722 -75.834 -40.833 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.590 -75.596 -37.699 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.614 -76.826 -37.655 1.00 0.00 H new HETATM 147 O A2G A 11 -64.358 -81.110 -35.661 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.586 -80.505 -36.003 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.662 -81.037 -35.055 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.953 -80.441 -35.377 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.272 -80.701 -33.614 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.198 -81.303 -32.721 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.867 -81.235 -33.328 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.884 -82.654 -33.362 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.897 -80.712 -34.389 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.509 -81.313 -34.161 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.522 -82.686 -34.522 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.012 -81.200 -35.644 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.974 -82.430 -35.636 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.303 -80.459 -35.979 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.204 -82.974 -33.991 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.875 -82.192 -32.465 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.046 -79.425 -35.398 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.589 -79.828 -35.137 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.148 -79.838 -36.861 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.095 -81.180 -36.178 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.221 -81.204 -33.115 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.840 -79.625 -34.326 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.544 -80.899 -32.343 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.284 -79.620 -33.477 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.743 -82.118 -35.167 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.986 -82.795 -35.378 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.767 -80.777 -34.754 1.00 0.00 H new HETATM 175 O A2G A 12 -66.211 -79.401 -44.444 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.658 -79.575 -43.159 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.315 -78.845 -43.114 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.701 -79.006 -41.802 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.536 -77.361 -43.412 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.279 -76.708 -43.512 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.294 -77.210 -44.735 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.465 -77.641 -45.805 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.566 -78.061 -44.702 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.266 -77.993 -46.061 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.032 -79.173 -46.259 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.475 -79.504 -41.672 1.00 0.00 C HETATM 187 O7 A2G A 12 -61.790 -79.855 -42.632 1.00 0.00 O HETATM 188 C8 A2G A 12 -61.932 -79.596 -40.249 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.595 -78.601 -45.954 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.981 -76.713 -44.446 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.221 -78.732 -40.969 1.00 0.00 H new HETATM 0 H8B A2G A 12 -61.900 -78.600 -39.807 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.581 -80.237 -39.653 1.00 0.00 H new HETATM 0 H8 A2G A 12 -60.927 -80.016 -40.270 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.529 -77.887 -46.857 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.234 -77.687 -43.926 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.564 -76.164 -44.879 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.119 -76.913 -42.607 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.648 -79.269 -43.864 1.00 0.00 H new HETATM 0 H15 A2G A 12 -67.646 -79.906 -45.735 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.911 -77.116 -46.106 1.00 0.00 H new