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 99:sc= 0.0469 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.068 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0367 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0493 USER MOD Single : A 11 A2G O4 : rot 125:sc= 1.18 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.964 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.0545 USER MOD Single : A 12 A2G O4 : rot 93:sc= 0.0717 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.220 -70.785 -33.074 1.00 0.00 C HETATM 2 O ACE A 1 -68.048 -71.693 -33.149 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.023 -70.010 -31.776 1.00 0.00 C HETATM 0 H1 ACE A 1 -65.994 -70.125 -31.436 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.232 -68.954 -31.947 1.00 0.00 H new HETATM 0 H3 ACE A 1 -67.702 -70.396 -31.015 1.00 0.00 H new ATOM 7 N PRO A 2 -66.477 -70.439 -34.089 1.00 0.00 N ATOM 8 CA PRO A 2 -66.559 -71.103 -35.418 1.00 0.00 C ATOM 9 C PRO A 2 -66.620 -72.623 -35.294 1.00 0.00 C ATOM 10 O PRO A 2 -65.838 -73.228 -34.561 1.00 0.00 O ATOM 11 CB PRO A 2 -65.278 -70.666 -36.146 1.00 0.00 C ATOM 12 CG PRO A 2 -64.519 -69.778 -35.203 1.00 0.00 C ATOM 13 CD PRO A 2 -65.474 -69.376 -34.081 1.00 0.00 C ATOM 0 HA PRO A 2 -67.465 -70.820 -35.953 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.679 -71.532 -36.426 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.520 -70.134 -37.066 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.652 -70.300 -34.799 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.146 -68.896 -35.724 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.962 -69.315 -33.121 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.922 -68.400 -34.266 1.00 0.00 H new ATOM 21 N THR A 3 -67.554 -73.234 -36.017 1.00 0.00 N ATOM 22 CA THR A 3 -67.708 -74.683 -35.980 1.00 0.00 C ATOM 23 C THR A 3 -66.915 -75.335 -37.109 1.00 0.00 C ATOM 24 O THR A 3 -66.131 -74.675 -37.790 1.00 0.00 O ATOM 25 CB THR A 3 -69.186 -75.055 -36.111 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.695 -74.473 -37.291 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.967 -74.509 -34.915 1.00 0.00 C ATOM 0 H THR A 3 -68.211 -72.752 -36.631 1.00 0.00 H new ATOM 0 HA THR A 3 -67.326 -75.046 -35.026 1.00 0.00 H new ATOM 0 HB THR A 3 -69.287 -76.140 -36.145 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.019 -74.777 -35.014 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.569 -74.936 -33.995 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.871 -73.424 -34.882 1.00 0.00 H new ATOM 34 N THR A 4 -67.126 -76.633 -37.300 1.00 0.00 N ATOM 35 CA THR A 4 -66.425 -77.365 -38.349 1.00 0.00 C ATOM 36 C THR A 4 -67.371 -78.332 -39.052 1.00 0.00 C ATOM 37 O THR A 4 -68.384 -78.745 -38.487 1.00 0.00 O ATOM 38 CB THR A 4 -65.249 -78.140 -37.749 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.741 -78.987 -36.734 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.244 -77.165 -37.135 1.00 0.00 C ATOM 0 H THR A 4 -67.772 -77.196 -36.747 1.00 0.00 H new ATOM 0 HA THR A 4 -66.051 -76.647 -39.079 1.00 0.00 H new ATOM 0 HB THR A 4 -64.757 -78.721 -38.529 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.409 -77.722 -36.710 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.874 -76.490 -37.907 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.731 -76.586 -36.350 1.00 0.00 H new ATOM 47 N THR A 5 -67.033 -78.691 -40.286 1.00 0.00 N ATOM 48 CA THR A 5 -67.860 -79.614 -41.057 1.00 0.00 C ATOM 49 C THR A 5 -67.369 -81.046 -40.882 1.00 0.00 C ATOM 50 O THR A 5 -66.265 -81.282 -40.390 1.00 0.00 O ATOM 51 CB THR A 5 -67.822 -79.235 -42.539 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.686 -78.431 -42.770 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.074 -78.436 -42.903 1.00 0.00 C ATOM 0 H THR A 5 -66.199 -78.360 -40.771 1.00 0.00 H new ATOM 0 HA THR A 5 -68.885 -79.547 -40.692 1.00 0.00 H new ATOM 0 HB THR A 5 -67.781 -80.140 -43.146 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.041 -78.169 -43.959 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.960 -79.040 -42.709 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.114 -77.528 -42.301 1.00 0.00 H new ATOM 60 N PRO A 6 -68.169 -81.999 -41.278 1.00 0.00 N ATOM 61 CA PRO A 6 -67.825 -83.443 -41.175 1.00 0.00 C ATOM 62 C PRO A 6 -66.819 -83.869 -42.242 1.00 0.00 C ATOM 63 O PRO A 6 -67.172 -84.035 -43.409 1.00 0.00 O ATOM 64 CB PRO A 6 -69.164 -84.171 -41.367 1.00 0.00 C ATOM 65 CG PRO A 6 -70.213 -83.116 -41.567 1.00 0.00 C ATOM 66 CD PRO A 6 -69.492 -81.804 -41.868 1.00 0.00 C ATOM 0 HA PRO A 6 -67.351 -83.675 -40.221 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.120 -84.839 -42.227 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.397 -84.786 -40.498 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.877 -83.386 -42.388 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.833 -83.017 -40.676 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.430 -81.617 -42.940 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.007 -80.952 -41.425 1.00 0.00 H new ATOM 74 N LEU A 7 -65.567 -84.041 -41.831 1.00 0.00 N ATOM 75 CA LEU A 7 -64.519 -84.448 -42.760 1.00 0.00 C ATOM 76 C LEU A 7 -64.810 -85.835 -43.323 1.00 0.00 C ATOM 77 O LEU A 7 -64.995 -86.794 -42.573 1.00 0.00 O ATOM 78 CB LEU A 7 -63.165 -84.459 -42.048 1.00 0.00 C ATOM 79 CG LEU A 7 -62.113 -83.796 -42.939 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.304 -82.279 -42.914 1.00 0.00 C ATOM 81 CD2 LEU A 7 -60.716 -84.142 -42.420 1.00 0.00 C ATOM 0 H LEU A 7 -65.255 -83.906 -40.869 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.492 -83.733 -43.582 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.238 -83.930 -41.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.870 -85.483 -41.820 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.223 -84.158 -43.961 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.554 -81.807 -43.549 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.299 -82.031 -43.283 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.195 -81.915 -41.892 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.965 -83.670 -43.054 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.608 -83.779 -41.398 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.579 -85.223 -42.438 1.00 0.00 H new ATOM 93 N LYS A 8 -64.850 -85.935 -44.647 1.00 0.00 N ATOM 94 CA LYS A 8 -65.121 -87.211 -45.301 1.00 0.00 C ATOM 95 C LYS A 8 -63.863 -88.073 -45.332 1.00 0.00 C ATOM 96 O LYS A 8 -62.814 -87.659 -44.839 1.00 0.00 O ATOM 97 CB LYS A 8 -65.615 -86.972 -46.729 1.00 0.00 C ATOM 98 CG LYS A 8 -67.071 -86.505 -46.694 1.00 0.00 C ATOM 99 CD LYS A 8 -67.997 -87.700 -46.922 1.00 0.00 C ATOM 100 CE LYS A 8 -69.408 -87.354 -46.441 1.00 0.00 C ATOM 101 NZ LYS A 8 -69.595 -87.855 -45.050 1.00 0.00 N ATOM 0 H LYS A 8 -64.699 -85.154 -45.285 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.892 -87.733 -44.734 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.993 -86.223 -47.219 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.530 -87.889 -47.313 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -67.291 -86.039 -45.734 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.240 -85.749 -47.461 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.016 -87.962 -47.980 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -67.622 -88.571 -46.385 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -69.561 -86.275 -46.474 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -70.149 -87.801 -47.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -70.554 -87.620 -44.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -69.466 -88.887 -45.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -68.896 -87.408 -44.423 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.907 -89.253 -45.887 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.313 -76.093 -37.740 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.160 -75.434 -38.212 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.518 -74.716 -39.514 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.350 -74.023 -40.043 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.644 -73.716 -39.242 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.072 -73.139 -40.467 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.820 -74.440 -38.582 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.387 -75.360 -39.503 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.325 -75.194 -37.346 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.478 -75.991 -36.732 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.710 -75.353 -37.037 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.841 -74.340 -41.230 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.313 -75.223 -41.946 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.604 -73.562 -41.662 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.946 -76.230 -39.410 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.886 -73.590 -40.774 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.915 -73.282 -39.493 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.841 -72.499 -41.711 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.803 -73.722 -40.940 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.281 -73.908 -42.644 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.351 -76.062 -35.652 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.942 -74.483 -36.614 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.575 -73.712 -38.285 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.280 -72.931 -38.578 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.850 -75.446 -40.252 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.449 -75.864 -36.645 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.478 -77.009 -37.121 1.00 0.00 H new HETATM 147 O A2G A 11 -64.487 -80.939 -36.992 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.758 -80.343 -37.124 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.733 -81.090 -36.213 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.066 -80.511 -36.322 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.238 -81.004 -34.768 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.065 -81.802 -33.936 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.796 -81.511 -34.692 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.767 -82.900 -34.987 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.936 -80.756 -35.707 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.513 -81.319 -35.698 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.524 -82.643 -36.214 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.117 -81.259 -36.642 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.038 -82.466 -36.864 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.458 -80.537 -36.725 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.146 -83.064 -35.727 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.727 -82.722 -33.925 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.195 -79.514 -36.150 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.691 -80.090 -35.759 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.404 -79.755 -37.483 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.239 -81.249 -36.993 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.116 -81.316 -34.683 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.911 -79.697 -35.449 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.404 -81.344 -33.689 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.277 -79.968 -34.432 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.785 -82.135 -36.517 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.613 -83.003 -36.210 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.857 -80.689 -36.299 1.00 0.00 H new HETATM 175 O A2G A 12 -66.273 -78.698 -45.052 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.826 -78.979 -43.744 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.441 -78.353 -43.568 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.935 -78.624 -42.227 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.541 -76.843 -43.797 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.242 -76.272 -43.762 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.179 -76.576 -45.161 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.309 -77.027 -46.188 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.511 -77.324 -45.257 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.112 -77.132 -46.651 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.528 -77.182 -46.567 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.781 -79.257 -42.045 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.076 -79.649 -42.976 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.363 -79.491 -40.597 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.544 -77.946 -46.436 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.868 -76.254 -44.668 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.476 -78.323 -41.416 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.264 -78.533 -40.088 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.119 -80.093 -40.093 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.407 -80.015 -40.574 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.749 -77.908 -47.325 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.201 -76.939 -44.506 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.353 -75.506 -45.276 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.155 -76.396 -43.015 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.751 -78.786 -44.292 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.913 -77.058 -47.459 1.00 0.00 H new HETATM 0 H14 A2G A 12 -66.795 -76.175 -47.067 1.00 0.00 H new