USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=10 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+ -155:sc= 0 (180deg=-0.418) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0758 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.0659 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0267 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0546 USER MOD Single : A 11 A2G O4 : rot 120:sc= 1.21 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.917 USER MOD Single : A 12 A2G O3 : rot 87:sc= 0.0696 USER MOD Single : A 12 A2G O4 : rot 82:sc= 0.0173 USER MOD Single : A 12 A2G O6 : rot -27:sc= 0.0268 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.096 -71.286 -33.194 1.00 0.00 C HETATM 2 O ACE A 1 -68.822 -72.154 -33.678 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.487 -70.566 -31.909 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.724 -70.737 -31.149 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.572 -69.497 -32.103 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.444 -70.948 -31.555 1.00 0.00 H new ATOM 7 N PRO A 2 -66.966 -70.939 -33.748 1.00 0.00 N ATOM 8 CA PRO A 2 -66.456 -71.553 -35.003 1.00 0.00 C ATOM 9 C PRO A 2 -66.602 -73.073 -34.996 1.00 0.00 C ATOM 10 O PRO A 2 -65.892 -73.771 -34.273 1.00 0.00 O ATOM 11 CB PRO A 2 -64.974 -71.148 -35.053 1.00 0.00 C ATOM 12 CG PRO A 2 -64.702 -70.327 -33.827 1.00 0.00 C ATOM 13 CD PRO A 2 -66.050 -69.921 -33.236 1.00 0.00 C ATOM 0 HA PRO A 2 -67.017 -71.213 -35.873 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.334 -72.030 -35.076 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.761 -70.575 -35.956 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.123 -70.900 -33.103 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.113 -69.445 -34.079 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.025 -69.915 -32.146 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.343 -68.920 -33.554 1.00 0.00 H new ATOM 21 N THR A 3 -67.528 -73.577 -35.806 1.00 0.00 N ATOM 22 CA THR A 3 -67.758 -75.014 -35.885 1.00 0.00 C ATOM 23 C THR A 3 -66.943 -75.627 -37.019 1.00 0.00 C ATOM 24 O THR A 3 -66.172 -74.935 -37.685 1.00 0.00 O ATOM 25 CB THR A 3 -69.246 -75.293 -36.116 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.659 -74.604 -37.276 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.059 -74.785 -34.925 1.00 0.00 C ATOM 0 H THR A 3 -68.127 -73.016 -36.412 1.00 0.00 H new ATOM 0 HA THR A 3 -67.445 -75.464 -34.943 1.00 0.00 H new ATOM 0 HB THR A 3 -69.403 -76.365 -36.231 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.117 -74.986 -35.094 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.733 -75.295 -34.018 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.907 -73.712 -34.812 1.00 0.00 H new ATOM 34 N THR A 4 -67.118 -76.926 -37.233 1.00 0.00 N ATOM 35 CA THR A 4 -66.391 -77.622 -38.290 1.00 0.00 C ATOM 36 C THR A 4 -67.307 -78.606 -39.010 1.00 0.00 C ATOM 37 O THR A 4 -68.283 -79.094 -38.439 1.00 0.00 O ATOM 38 CB THR A 4 -65.198 -78.373 -37.696 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.224 -78.224 -36.293 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.893 -77.779 -38.231 1.00 0.00 C ATOM 0 H THR A 4 -67.752 -77.516 -36.694 1.00 0.00 H new ATOM 0 HA THR A 4 -66.034 -76.883 -39.007 1.00 0.00 H new ATOM 0 HB THR A 4 -65.256 -79.426 -37.970 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.047 -78.317 -37.805 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.871 -77.869 -39.317 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.831 -76.727 -37.953 1.00 0.00 H new ATOM 47 N THR A 5 -66.987 -78.892 -40.267 1.00 0.00 N ATOM 48 CA THR A 5 -67.788 -79.820 -41.057 1.00 0.00 C ATOM 49 C THR A 5 -67.220 -81.233 -40.963 1.00 0.00 C ATOM 50 O THR A 5 -66.055 -81.425 -40.614 1.00 0.00 O ATOM 51 CB THR A 5 -67.811 -79.375 -42.521 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.497 -79.047 -42.914 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.695 -78.136 -42.673 1.00 0.00 C ATOM 0 H THR A 5 -66.185 -78.498 -40.758 1.00 0.00 H new ATOM 0 HA THR A 5 -68.804 -79.821 -40.661 1.00 0.00 H new ATOM 0 HB THR A 5 -68.206 -80.180 -43.141 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.707 -77.824 -43.717 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.710 -78.372 -42.353 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.298 -77.328 -42.058 1.00 0.00 H new ATOM 60 N PRO A 6 -68.024 -82.215 -41.267 1.00 0.00 N ATOM 61 CA PRO A 6 -67.609 -83.644 -41.222 1.00 0.00 C ATOM 62 C PRO A 6 -66.725 -84.019 -42.409 1.00 0.00 C ATOM 63 O PRO A 6 -67.184 -84.644 -43.365 1.00 0.00 O ATOM 64 CB PRO A 6 -68.931 -84.428 -41.259 1.00 0.00 C ATOM 65 CG PRO A 6 -70.039 -83.418 -41.316 1.00 0.00 C ATOM 66 CD PRO A 6 -69.416 -82.073 -41.685 1.00 0.00 C ATOM 0 HA PRO A 6 -67.013 -83.862 -40.336 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.965 -85.087 -42.127 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.030 -85.059 -40.376 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.786 -83.710 -42.054 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.549 -83.354 -40.355 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.496 -81.874 -42.754 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.908 -81.248 -41.169 1.00 0.00 H new ATOM 74 N LEU A 7 -65.456 -83.632 -42.340 1.00 0.00 N ATOM 75 CA LEU A 7 -64.517 -83.930 -43.416 1.00 0.00 C ATOM 76 C LEU A 7 -65.263 -84.193 -44.720 1.00 0.00 C ATOM 77 O LEU A 7 -66.198 -83.472 -45.068 1.00 0.00 O ATOM 78 CB LEU A 7 -63.676 -85.155 -43.051 1.00 0.00 C ATOM 79 CG LEU A 7 -62.989 -84.921 -41.706 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.774 -85.628 -40.600 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.566 -85.480 -41.757 1.00 0.00 C ATOM 0 H LEU A 7 -65.056 -83.115 -41.557 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.863 -83.068 -43.552 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -64.309 -86.041 -42.999 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.931 -85.341 -43.824 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.954 -83.852 -41.499 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.283 -85.460 -39.641 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.788 -85.231 -40.563 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -63.811 -86.698 -40.807 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.075 -85.314 -40.798 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.602 -86.549 -41.965 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.005 -84.976 -42.544 1.00 0.00 H new ATOM 93 N LYS A 8 -64.842 -85.229 -45.439 1.00 0.00 N ATOM 94 CA LYS A 8 -65.479 -85.578 -46.703 1.00 0.00 C ATOM 95 C LYS A 8 -65.735 -84.327 -47.538 1.00 0.00 C ATOM 96 O LYS A 8 -66.610 -84.325 -48.402 1.00 0.00 O ATOM 97 CB LYS A 8 -66.802 -86.298 -46.440 1.00 0.00 C ATOM 98 CG LYS A 8 -67.111 -87.241 -47.605 1.00 0.00 C ATOM 99 CD LYS A 8 -68.581 -87.663 -47.545 1.00 0.00 C ATOM 100 CE LYS A 8 -68.704 -89.141 -47.917 1.00 0.00 C ATOM 101 NZ LYS A 8 -68.058 -89.376 -49.240 1.00 0.00 N ATOM 0 H LYS A 8 -64.068 -85.837 -45.170 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.810 -86.238 -47.255 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.743 -86.861 -45.509 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -67.606 -85.572 -46.323 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.903 -86.745 -48.553 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.467 -88.119 -47.556 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.978 -87.495 -46.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -69.173 -87.055 -48.229 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -68.231 -89.760 -47.154 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -69.754 -89.431 -47.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -68.480 -90.214 -49.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -68.205 -88.547 -49.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -67.038 -89.531 -49.106 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.019 -83.256 -47.328 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.334 -76.058 -38.002 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.085 -75.476 -38.300 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.230 -74.667 -39.589 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.955 -74.053 -39.942 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.296 -73.588 -39.391 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.535 -72.927 -40.625 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.595 -74.234 -38.900 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.138 -75.046 -39.931 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.312 -75.098 -37.668 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.589 -75.827 -37.245 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.721 -75.079 -37.662 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.373 -74.300 -41.111 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.861 -75.049 -41.957 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.068 -73.560 -41.383 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.839 -75.971 -39.810 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.309 -73.333 -41.069 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.502 -73.423 -39.280 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.247 -72.485 -41.358 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.335 -73.823 -40.621 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.688 -73.842 -42.365 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.605 -75.958 -36.163 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.964 -74.465 -36.852 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.307 -73.452 -38.635 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.948 -72.866 -38.652 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.532 -75.330 -40.400 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.539 -75.546 -37.393 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.615 -76.823 -37.687 1.00 0.00 H new HETATM 147 O A2G A 11 -63.835 -78.867 -34.530 1.00 0.00 O HETATM 148 C1 A2G A 11 -64.610 -79.304 -35.624 1.00 0.00 C HETATM 149 C2 A2G A 11 -65.710 -80.227 -35.095 1.00 0.00 C HETATM 150 N2 A2G A 11 -66.533 -80.709 -36.197 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.569 -79.456 -34.092 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.511 -80.340 -33.499 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.675 -78.861 -33.003 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.100 -79.909 -32.236 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.562 -78.036 -33.653 1.00 0.00 C HETATM 156 C6 A2G A 11 -63.612 -77.510 -32.575 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.905 -78.597 -31.997 1.00 0.00 O HETATM 158 C7 A2G A 11 -66.715 -82.009 -36.401 1.00 0.00 C HETATM 159 O7 A2G A 11 -66.210 -82.877 -35.688 1.00 0.00 O HETATM 160 C8 A2G A 11 -67.620 -82.387 -37.568 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.123 -79.867 -32.306 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -67.136 -80.711 -32.673 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -66.977 -80.037 -36.822 1.00 0.00 H new HETATM 0 H8B A2G A 11 -68.613 -81.966 -37.410 1.00 0.00 H new HETATM 0 H8A A2G A 11 -67.202 -81.993 -38.495 1.00 0.00 H new HETATM 0 H8 A2G A 11 -67.693 -83.472 -37.635 1.00 0.00 H new HETATM 0 H6 A2G A 11 -64.174 -76.978 -31.807 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.999 -77.198 -34.195 1.00 0.00 H new HETATM 0 H4 A2G A 11 -66.271 -78.221 -32.353 1.00 0.00 H new HETATM 0 H3 A2G A 11 -67.096 -78.653 -34.608 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.258 -81.087 -34.601 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.295 -78.261 -31.307 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.912 -76.796 -33.009 1.00 0.00 H new HETATM 175 O A2G A 12 -66.425 -80.004 -45.041 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.912 -80.039 -43.729 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.407 -79.778 -43.797 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.830 -79.814 -42.458 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.160 -78.411 -44.439 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.766 -78.225 -44.633 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.876 -78.343 -45.791 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.261 -79.246 -46.697 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.349 -78.720 -45.617 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.037 -78.755 -46.984 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.381 -79.184 -46.826 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.821 -80.629 -42.166 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.316 -81.392 -42.989 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.315 -80.584 -40.728 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.613 -80.149 -46.549 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.501 -78.611 -45.494 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.207 -79.203 -41.733 1.00 0.00 H new HETATM 0 H8B A2G A 12 -61.966 -79.578 -40.497 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.124 -80.852 -40.049 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.493 -81.290 -40.609 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.505 -79.430 -47.654 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.839 -77.985 -44.978 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.809 -77.328 -46.183 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.545 -77.628 -43.785 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.933 -80.553 -44.400 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.452 -79.752 -46.031 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.011 -77.766 -47.442 1.00 0.00 H new