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 91:sc= 0.0589 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.0675 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0217 USER MOD Single : A 11 A2G O3 : rot 90:sc= 0.0708 USER MOD Single : A 11 A2G O4 : rot 120:sc= 1.11 USER MOD Single : A 11 A2G O6 : rot -170:sc= 0.734 USER MOD Single : A 12 A2G O3 : rot 98:sc= 0.0415 USER MOD Single : A 12 A2G O4 : rot 92:sc= 0.0739 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -66.455 -70.226 -34.491 1.00 0.00 C HETATM 2 O ACE A 1 -66.935 -71.228 -33.960 1.00 0.00 O HETATM 3 CH3 ACE A 1 -65.830 -69.119 -33.649 1.00 0.00 C HETATM 0 H1 ACE A 1 -64.783 -68.997 -33.928 1.00 0.00 H new HETATM 0 H2 ACE A 1 -66.363 -68.184 -33.823 1.00 0.00 H new HETATM 0 H3 ACE A 1 -65.896 -69.383 -32.594 1.00 0.00 H new ATOM 7 N PRO A 2 -66.454 -70.060 -35.785 1.00 0.00 N ATOM 8 CA PRO A 2 -67.028 -71.055 -36.730 1.00 0.00 C ATOM 9 C PRO A 2 -66.620 -72.483 -36.375 1.00 0.00 C ATOM 10 O PRO A 2 -65.529 -72.716 -35.857 1.00 0.00 O ATOM 11 CB PRO A 2 -66.463 -70.652 -38.102 1.00 0.00 C ATOM 12 CG PRO A 2 -65.590 -69.450 -37.881 1.00 0.00 C ATOM 13 CD PRO A 2 -65.904 -68.905 -36.490 1.00 0.00 C ATOM 0 HA PRO A 2 -68.118 -71.051 -36.704 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.890 -71.470 -38.538 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -67.269 -70.421 -38.798 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.537 -69.721 -37.958 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.780 -68.693 -38.642 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.010 -68.523 -35.998 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.619 -68.084 -36.533 1.00 0.00 H new ATOM 21 N THR A 3 -67.505 -73.433 -36.658 1.00 0.00 N ATOM 22 CA THR A 3 -67.227 -74.834 -36.364 1.00 0.00 C ATOM 23 C THR A 3 -66.634 -75.529 -37.585 1.00 0.00 C ATOM 24 O THR A 3 -66.278 -74.882 -38.569 1.00 0.00 O ATOM 25 CB THR A 3 -68.515 -75.546 -35.945 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.588 -74.637 -36.057 1.00 0.00 O ATOM 27 CG2 THR A 3 -68.405 -76.002 -34.490 1.00 0.00 C ATOM 0 H THR A 3 -68.414 -73.261 -37.087 1.00 0.00 H new ATOM 0 HA THR A 3 -66.506 -74.878 -35.548 1.00 0.00 H new ATOM 0 HB THR A 3 -68.679 -76.413 -36.585 1.00 0.00 H new ATOM 0 HG21 THR A 3 -69.325 -76.508 -34.197 1.00 0.00 H new ATOM 0 HG22 THR A 3 -67.564 -76.688 -34.386 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.247 -75.135 -33.848 1.00 0.00 H new ATOM 34 N THR A 4 -66.530 -76.852 -37.515 1.00 0.00 N ATOM 35 CA THR A 4 -65.978 -77.626 -38.620 1.00 0.00 C ATOM 36 C THR A 4 -67.096 -78.269 -39.435 1.00 0.00 C ATOM 37 O THR A 4 -68.151 -78.608 -38.899 1.00 0.00 O ATOM 38 CB THR A 4 -65.045 -78.714 -38.083 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.758 -79.501 -37.154 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.852 -78.070 -37.374 1.00 0.00 C ATOM 0 H THR A 4 -66.819 -77.408 -36.710 1.00 0.00 H new ATOM 0 HA THR A 4 -65.415 -76.951 -39.265 1.00 0.00 H new ATOM 0 HB THR A 4 -64.686 -79.329 -38.909 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.191 -78.849 -36.994 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.306 -77.442 -38.078 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.208 -77.459 -36.544 1.00 0.00 H new ATOM 47 N THR A 5 -66.856 -78.434 -40.732 1.00 0.00 N ATOM 48 CA THR A 5 -67.851 -79.038 -41.611 1.00 0.00 C ATOM 49 C THR A 5 -67.616 -80.540 -41.735 1.00 0.00 C ATOM 50 O THR A 5 -66.497 -81.020 -41.557 1.00 0.00 O ATOM 51 CB THR A 5 -67.783 -78.393 -42.998 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.456 -77.977 -43.236 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.699 -77.171 -43.047 1.00 0.00 C ATOM 0 H THR A 5 -65.989 -78.161 -41.195 1.00 0.00 H new ATOM 0 HA THR A 5 -68.838 -78.871 -41.180 1.00 0.00 H new ATOM 0 HB THR A 5 -68.100 -79.113 -43.752 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.646 -76.716 -44.036 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.725 -77.477 -42.842 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.380 -76.447 -42.297 1.00 0.00 H new ATOM 60 N PRO A 6 -68.649 -81.278 -42.033 1.00 0.00 N ATOM 61 CA PRO A 6 -68.573 -82.756 -42.182 1.00 0.00 C ATOM 62 C PRO A 6 -67.355 -83.187 -42.995 1.00 0.00 C ATOM 63 O PRO A 6 -67.425 -83.312 -44.218 1.00 0.00 O ATOM 64 CB PRO A 6 -69.874 -83.138 -42.905 1.00 0.00 C ATOM 65 CG PRO A 6 -70.634 -81.865 -43.141 1.00 0.00 C ATOM 66 CD PRO A 6 -70.006 -80.785 -42.263 1.00 0.00 C ATOM 0 HA PRO A 6 -68.466 -83.251 -41.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.658 -83.639 -43.849 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.461 -83.832 -42.303 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.587 -81.580 -44.192 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.687 -81.996 -42.893 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.002 -79.815 -42.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.552 -80.661 -41.328 1.00 0.00 H new ATOM 74 N LEU A 7 -66.240 -83.415 -42.308 1.00 0.00 N ATOM 75 CA LEU A 7 -65.013 -83.831 -42.977 1.00 0.00 C ATOM 76 C LEU A 7 -65.200 -85.193 -43.640 1.00 0.00 C ATOM 77 O LEU A 7 -66.053 -85.981 -43.232 1.00 0.00 O ATOM 78 CB LEU A 7 -63.867 -83.907 -41.967 1.00 0.00 C ATOM 79 CG LEU A 7 -64.170 -84.990 -40.930 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.917 -85.264 -40.096 1.00 0.00 C ATOM 81 CD2 LEU A 7 -65.299 -84.514 -40.012 1.00 0.00 C ATOM 0 H LEU A 7 -66.161 -83.320 -41.296 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.772 -83.095 -43.744 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.931 -84.131 -42.479 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.738 -82.943 -41.474 1.00 0.00 H new ATOM 0 HG LEU A 7 -64.475 -85.905 -41.439 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.133 -86.036 -39.357 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -62.112 -85.602 -40.749 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.612 -84.350 -39.587 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -65.516 -85.285 -39.272 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -64.994 -83.599 -39.504 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -66.192 -84.319 -40.605 1.00 0.00 H new ATOM 93 N LYS A 8 -64.397 -85.462 -44.665 1.00 0.00 N ATOM 94 CA LYS A 8 -64.484 -86.731 -45.377 1.00 0.00 C ATOM 95 C LYS A 8 -65.940 -87.103 -45.635 1.00 0.00 C ATOM 96 O LYS A 8 -66.506 -86.725 -46.660 1.00 0.00 O ATOM 97 CB LYS A 8 -63.809 -87.835 -44.560 1.00 0.00 C ATOM 98 CG LYS A 8 -62.331 -87.921 -44.939 1.00 0.00 C ATOM 99 CD LYS A 8 -62.170 -88.810 -46.174 1.00 0.00 C ATOM 100 CE LYS A 8 -61.933 -90.256 -45.735 1.00 0.00 C ATOM 101 NZ LYS A 8 -61.918 -91.142 -46.933 1.00 0.00 N ATOM 0 H LYS A 8 -63.684 -84.824 -45.018 1.00 0.00 H new ATOM 0 HA LYS A 8 -63.974 -86.625 -46.335 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.910 -87.627 -43.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.299 -88.791 -44.746 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -61.938 -86.925 -45.142 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -61.755 -88.328 -44.108 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -63.062 -88.750 -46.797 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -61.334 -88.461 -46.780 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -60.987 -90.334 -45.199 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -62.716 -90.571 -45.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -61.757 -92.125 -46.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -62.831 -91.075 -47.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -61.155 -90.845 -47.575 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.584 -87.825 -44.759 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.527 -75.103 -34.842 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.843 -75.282 -36.062 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.691 -74.670 -37.179 1.00 0.00 C HETATM 122 N2 A2G A 10 -71.024 -74.838 -38.465 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.906 -73.183 -36.888 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.798 -72.638 -37.850 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.502 -73.019 -35.488 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.810 -73.572 -35.463 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.621 -73.746 -34.471 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.258 -73.661 -33.082 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.666 -72.324 -32.830 1.00 0.00 O HETATM 130 C7 A2G A 10 -71.619 -75.472 -39.470 1.00 0.00 C HETATM 131 O7 A2G A 10 -72.750 -75.951 -39.385 1.00 0.00 O HETATM 132 C8 A2G A 10 -70.804 -75.617 -40.751 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.753 -74.540 -35.319 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -73.718 -72.704 -37.518 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -70.085 -74.462 -38.595 1.00 0.00 H new HETATM 0 H8B A2G A 10 -70.544 -74.629 -41.131 1.00 0.00 H new HETATM 0 H8A A2G A 10 -69.892 -76.176 -40.541 1.00 0.00 H new HETATM 0 H8 A2G A 10 -71.392 -76.150 -41.498 1.00 0.00 H new HETATM 0 H6 A2G A 10 -71.546 -73.985 -32.323 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.633 -73.285 -34.449 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.551 -71.960 -35.235 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.951 -72.659 -36.940 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.656 -75.176 -37.221 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.076 -72.269 -31.941 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.115 -74.332 -33.021 1.00 0.00 H new HETATM 147 O A2G A 11 -64.935 -81.606 -37.733 1.00 0.00 O HETATM 148 C1 A2G A 11 -66.073 -80.779 -37.658 1.00 0.00 C HETATM 149 C2 A2G A 11 -67.077 -81.435 -36.707 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.279 -80.616 -36.606 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.433 -81.598 -35.329 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.308 -82.331 -34.484 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.108 -82.352 -35.466 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.364 -83.689 -35.868 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.228 -81.665 -36.514 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.951 -82.480 -36.728 1.00 0.00 C HETATM 157 O6 A2G A 11 -63.274 -83.710 -37.359 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.480 -81.124 -36.865 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.655 -82.296 -37.200 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.664 -80.180 -36.681 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.925 -83.862 -36.727 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -67.119 -83.289 -34.569 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.197 -79.637 -36.332 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.699 -79.838 -35.647 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.551 -79.322 -37.344 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.589 -80.705 -36.921 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.462 -82.667 -35.772 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.970 -80.662 -36.173 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.593 -82.351 -34.506 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.246 -80.614 -34.898 1.00 0.00 H new HETATM 0 H2 A2G A 11 -67.357 -82.415 -37.094 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.489 -84.296 -37.354 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.247 -81.918 -37.342 1.00 0.00 H new HETATM 175 O A2G A 12 -66.140 -78.672 -45.442 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.761 -78.854 -44.096 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.266 -78.557 -43.975 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.827 -78.738 -42.597 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.002 -77.118 -44.427 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.603 -76.876 -44.441 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.570 -76.913 -45.832 1.00 0.00 C HETATM 182 O4 A2G A 12 -63.841 -77.707 -46.758 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.042 -77.327 -45.853 1.00 0.00 C HETATM 184 C6 A2G A 12 -66.592 -77.208 -47.277 1.00 0.00 C HETATM 185 O6 A2G A 12 -67.998 -77.017 -47.226 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.830 -79.564 -42.296 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.222 -80.217 -43.144 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.481 -79.687 -40.817 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.282 -78.576 -46.863 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.263 -76.976 -45.355 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.293 -78.222 -41.851 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.190 -78.711 -40.430 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.349 -80.051 -40.267 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.655 -80.387 -40.695 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.357 -78.108 -47.846 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.612 -76.680 -45.186 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.485 -75.862 -46.108 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.483 -76.425 -43.736 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.707 -79.246 -44.608 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.351 -76.939 -48.137 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.119 -76.372 -47.792 1.00 0.00 H new