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 95:sc= 0.0477 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0604 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0286 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0674 USER MOD Single : A 11 A2G O4 : rot 130:sc= 0.404 USER MOD Single : A 11 A2G O6 : rot 25:sc= 0.842 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.062 USER MOD Single : A 12 A2G O4 : rot 84:sc= 0.0871 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -66.601 -72.411 -32.622 1.00 0.00 C HETATM 2 O ACE A 1 -67.457 -73.281 -32.459 1.00 0.00 O HETATM 3 CH3 ACE A 1 -65.669 -72.006 -31.484 1.00 0.00 C HETATM 0 H1 ACE A 1 -64.635 -72.190 -31.777 1.00 0.00 H new HETATM 0 H2 ACE A 1 -65.801 -70.946 -31.265 1.00 0.00 H new HETATM 0 H3 ACE A 1 -65.904 -72.592 -30.596 1.00 0.00 H new ATOM 7 N PRO A 2 -66.446 -71.795 -33.762 1.00 0.00 N ATOM 8 CA PRO A 2 -67.281 -72.082 -34.959 1.00 0.00 C ATOM 9 C PRO A 2 -67.462 -73.582 -35.183 1.00 0.00 C ATOM 10 O PRO A 2 -66.786 -74.399 -34.556 1.00 0.00 O ATOM 11 CB PRO A 2 -66.509 -71.446 -36.127 1.00 0.00 C ATOM 12 CG PRO A 2 -65.270 -70.828 -35.550 1.00 0.00 C ATOM 13 CD PRO A 2 -65.456 -70.755 -34.035 1.00 0.00 C ATOM 0 HA PRO A 2 -68.289 -71.681 -34.851 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -66.253 -72.197 -36.874 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -67.118 -70.693 -36.627 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.392 -71.424 -35.800 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.109 -69.833 -35.965 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.521 -70.942 -33.506 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.809 -69.773 -33.721 1.00 0.00 H new ATOM 21 N THR A 3 -68.377 -73.935 -36.079 1.00 0.00 N ATOM 22 CA THR A 3 -68.638 -75.338 -36.378 1.00 0.00 C ATOM 23 C THR A 3 -67.817 -75.792 -37.580 1.00 0.00 C ATOM 24 O THR A 3 -67.673 -75.060 -38.558 1.00 0.00 O ATOM 25 CB THR A 3 -70.127 -75.543 -36.667 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.771 -74.288 -36.622 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.742 -76.452 -35.604 1.00 0.00 C ATOM 0 H THR A 3 -68.947 -73.274 -36.608 1.00 0.00 H new ATOM 0 HA THR A 3 -68.351 -75.934 -35.511 1.00 0.00 H new ATOM 0 HB THR A 3 -70.249 -76.002 -37.648 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.802 -76.594 -35.815 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.237 -77.418 -35.615 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.626 -75.993 -34.622 1.00 0.00 H new ATOM 34 N THR A 4 -67.280 -77.006 -37.500 1.00 0.00 N ATOM 35 CA THR A 4 -66.474 -77.548 -38.587 1.00 0.00 C ATOM 36 C THR A 4 -67.291 -78.530 -39.421 1.00 0.00 C ATOM 37 O THR A 4 -68.299 -79.063 -38.958 1.00 0.00 O ATOM 38 CB THR A 4 -65.242 -78.256 -38.022 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.670 -79.249 -37.114 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.362 -77.252 -37.277 1.00 0.00 C ATOM 0 H THR A 4 -67.388 -77.629 -36.699 1.00 0.00 H new ATOM 0 HA THR A 4 -66.157 -76.723 -39.225 1.00 0.00 H new ATOM 0 HB THR A 4 -64.671 -78.702 -38.837 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.486 -77.763 -36.877 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.043 -76.468 -37.964 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.929 -76.809 -36.458 1.00 0.00 H new ATOM 47 N THR A 5 -66.849 -78.763 -40.653 1.00 0.00 N ATOM 48 CA THR A 5 -67.547 -79.685 -41.542 1.00 0.00 C ATOM 49 C THR A 5 -66.947 -81.083 -41.444 1.00 0.00 C ATOM 50 O THR A 5 -65.848 -81.264 -40.916 1.00 0.00 O ATOM 51 CB THR A 5 -67.454 -79.187 -42.987 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.347 -78.319 -43.094 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.723 -78.417 -43.352 1.00 0.00 C ATOM 0 H THR A 5 -66.018 -78.330 -41.056 1.00 0.00 H new ATOM 0 HA THR A 5 -68.593 -79.730 -41.239 1.00 0.00 H new ATOM 0 HB THR A 5 -67.340 -80.037 -43.660 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.652 -78.065 -44.381 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.588 -79.073 -43.252 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.836 -77.563 -42.683 1.00 0.00 H new ATOM 60 N PRO A 6 -67.647 -82.065 -41.941 1.00 0.00 N ATOM 61 CA PRO A 6 -67.189 -83.480 -41.920 1.00 0.00 C ATOM 62 C PRO A 6 -66.104 -83.746 -42.960 1.00 0.00 C ATOM 63 O PRO A 6 -66.359 -83.689 -44.163 1.00 0.00 O ATOM 64 CB PRO A 6 -68.453 -84.299 -42.229 1.00 0.00 C ATOM 65 CG PRO A 6 -69.576 -83.320 -42.409 1.00 0.00 C ATOM 66 CD PRO A 6 -68.955 -81.934 -42.579 1.00 0.00 C ATOM 0 HA PRO A 6 -66.741 -83.741 -40.961 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.315 -84.897 -43.130 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.672 -84.992 -41.417 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.176 -83.581 -43.281 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.242 -83.338 -41.547 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.863 -81.662 -43.630 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.559 -81.162 -42.101 1.00 0.00 H new ATOM 74 N LEU A 7 -64.896 -84.035 -42.489 1.00 0.00 N ATOM 75 CA LEU A 7 -63.781 -84.310 -43.388 1.00 0.00 C ATOM 76 C LEU A 7 -64.045 -85.576 -44.196 1.00 0.00 C ATOM 77 O LEU A 7 -63.113 -86.241 -44.646 1.00 0.00 O ATOM 78 CB LEU A 7 -62.490 -84.475 -42.583 1.00 0.00 C ATOM 79 CG LEU A 7 -62.103 -83.134 -41.957 1.00 0.00 C ATOM 80 CD1 LEU A 7 -60.922 -83.336 -41.007 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.706 -82.153 -43.062 1.00 0.00 C ATOM 0 H LEU A 7 -64.664 -84.085 -41.497 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.676 -83.470 -44.075 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.628 -85.225 -41.804 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -61.688 -84.831 -43.230 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.951 -82.734 -41.401 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.646 -82.380 -40.561 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.204 -84.036 -40.220 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.073 -83.736 -41.562 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.430 -81.197 -42.618 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.858 -82.554 -43.617 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.547 -82.009 -43.740 1.00 0.00 H new ATOM 93 N LYS A 8 -65.320 -85.901 -44.377 1.00 0.00 N ATOM 94 CA LYS A 8 -65.695 -87.090 -45.133 1.00 0.00 C ATOM 95 C LYS A 8 -67.141 -86.990 -45.608 1.00 0.00 C ATOM 96 O LYS A 8 -67.889 -87.966 -45.534 1.00 0.00 O ATOM 97 CB LYS A 8 -65.526 -88.338 -44.264 1.00 0.00 C ATOM 98 CG LYS A 8 -65.690 -89.589 -45.128 1.00 0.00 C ATOM 99 CD LYS A 8 -66.712 -90.526 -44.482 1.00 0.00 C ATOM 100 CE LYS A 8 -66.212 -90.952 -43.100 1.00 0.00 C ATOM 101 NZ LYS A 8 -66.200 -92.439 -43.012 1.00 0.00 N ATOM 0 H LYS A 8 -66.106 -85.362 -44.014 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.043 -87.163 -46.004 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.543 -88.335 -43.793 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.264 -88.338 -43.462 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.018 -89.311 -46.130 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -64.732 -90.098 -45.236 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -67.676 -90.024 -44.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -66.866 -91.403 -45.111 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.210 -90.559 -42.927 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.856 -90.536 -42.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -65.860 -92.728 -42.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -67.163 -92.803 -43.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -65.568 -92.825 -43.743 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.582 -85.862 -46.095 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -73.020 -73.679 -36.764 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.918 -74.240 -37.442 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.602 -73.360 -38.654 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.468 -73.908 -39.390 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.284 -71.942 -38.175 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.117 -71.090 -39.298 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.435 -71.426 -37.309 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.596 -71.270 -38.111 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.719 -72.428 -36.189 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.926 -71.960 -35.373 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.980 -70.541 -35.377 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.574 -74.230 -40.675 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.615 -74.090 -41.317 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.320 -74.797 -41.332 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.071 -72.125 -38.168 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -71.962 -70.631 -39.489 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.579 -74.046 -38.910 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.515 -74.065 -41.271 1.00 0.00 H new HETATM 0 H8A A2G A 10 -69.020 -75.710 -40.817 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.527 -75.022 -42.378 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.852 -72.329 -34.350 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.846 -72.506 -35.540 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.161 -70.464 -36.875 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.365 -71.954 -37.588 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.465 -73.334 -39.319 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.754 -70.242 -34.856 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.844 -72.370 -35.794 1.00 0.00 H new HETATM 147 O A2G A 11 -64.192 -81.002 -37.550 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.526 -80.552 -37.632 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.401 -81.495 -36.804 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.794 -81.071 -36.867 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.914 -81.489 -35.355 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.635 -82.457 -34.608 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.421 -81.826 -35.317 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.228 -83.166 -35.744 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.661 -80.880 -36.249 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.181 -81.267 -36.284 1.00 0.00 C HETATM 157 O6 A2G A 11 -61.988 -82.313 -37.225 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.734 -81.867 -37.368 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.496 -82.993 -37.802 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.154 -81.311 -37.376 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.530 -83.193 -36.432 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.155 -83.311 -34.630 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.052 -80.147 -36.521 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.463 -81.088 -36.355 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.184 -80.399 -37.972 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.831 -82.049 -37.807 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.854 -81.588 -35.295 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.762 -79.856 -35.890 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.048 -81.711 -34.299 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.076 -80.502 -34.923 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.329 -82.505 -37.207 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.701 -82.284 -37.897 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.574 -80.403 -36.555 1.00 0.00 H new HETATM 175 O A2G A 12 -65.840 -78.275 -45.372 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.440 -78.720 -44.096 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.074 -78.106 -43.782 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.616 -78.547 -42.470 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.189 -76.580 -43.813 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.898 -76.007 -43.664 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.790 -76.137 -45.151 1.00 0.00 C HETATM 182 O4 A2G A 12 -63.873 -76.420 -46.197 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.099 -76.889 -45.404 1.00 0.00 C HETATM 184 C6 A2G A 12 -66.643 -76.524 -46.786 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.058 -76.647 -46.785 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.439 -79.147 -42.319 1.00 0.00 C HETATM 187 O7 A2G A 12 -61.673 -79.365 -43.258 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.048 -79.512 -40.892 1.00 0.00 C HETATM 0 HO4 A2G A 12 -63.980 -77.351 -46.483 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.495 -75.875 -44.547 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.208 -78.393 -41.654 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.005 -78.608 -40.284 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.789 -80.194 -40.475 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.071 -79.995 -40.895 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.211 -77.178 -47.543 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.828 -76.619 -44.640 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.990 -75.066 -45.119 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.833 -76.249 -42.999 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.350 -78.431 -44.529 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.407 -76.412 -47.670 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.356 -75.505 -47.044 1.00 0.00 H new