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+ -156:sc= -0.0256 (180deg=-0.222) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0469 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0818 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0656 USER MOD Single : A 11 A2G O3 : rot 97:sc= 0.0434 USER MOD Single : A 11 A2G O4 : rot 124:sc= 1.21 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.935 USER MOD Single : A 12 A2G O3 : rot 87:sc= 0.0528 USER MOD Single : A 12 A2G O4 : rot 92:sc= -0.0542 USER MOD Single : A 12 A2G O6 : rot -28:sc= 0.0936 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.850 -70.610 -35.575 1.00 0.00 C HETATM 2 O ACE A 1 -68.755 -71.605 -36.294 1.00 0.00 O HETATM 3 CH3 ACE A 1 -69.950 -69.580 -35.805 1.00 0.00 C HETATM 0 H1 ACE A 1 -70.572 -69.507 -34.913 1.00 0.00 H new HETATM 0 H2 ACE A 1 -69.501 -68.609 -36.015 1.00 0.00 H new HETATM 0 H3 ACE A 1 -70.564 -69.886 -36.652 1.00 0.00 H new ATOM 7 N PRO A 2 -68.024 -70.386 -34.589 1.00 0.00 N ATOM 8 CA PRO A 2 -66.903 -71.302 -34.246 1.00 0.00 C ATOM 9 C PRO A 2 -67.337 -72.765 -34.255 1.00 0.00 C ATOM 10 O PRO A 2 -67.813 -73.288 -33.248 1.00 0.00 O ATOM 11 CB PRO A 2 -66.473 -70.869 -32.835 1.00 0.00 C ATOM 12 CG PRO A 2 -67.366 -69.732 -32.433 1.00 0.00 C ATOM 13 CD PRO A 2 -68.069 -69.232 -33.693 1.00 0.00 C ATOM 0 HA PRO A 2 -66.094 -71.237 -34.973 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -66.564 -71.698 -32.133 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.428 -70.559 -32.828 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -68.095 -70.061 -31.692 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -66.785 -68.932 -31.975 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -69.094 -68.924 -33.486 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -67.558 -68.370 -34.122 1.00 0.00 H new ATOM 21 N THR A 3 -67.169 -73.420 -35.400 1.00 0.00 N ATOM 22 CA THR A 3 -67.545 -74.822 -35.527 1.00 0.00 C ATOM 23 C THR A 3 -66.603 -75.544 -36.486 1.00 0.00 C ATOM 24 O THR A 3 -65.639 -74.961 -36.981 1.00 0.00 O ATOM 25 CB THR A 3 -68.982 -74.933 -36.042 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.084 -74.217 -37.254 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.946 -74.320 -35.025 1.00 0.00 C ATOM 0 H THR A 3 -66.778 -73.006 -36.246 1.00 0.00 H new ATOM 0 HA THR A 3 -67.474 -75.288 -34.544 1.00 0.00 H new ATOM 0 HB THR A 3 -69.235 -75.982 -36.195 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.967 -74.402 -35.397 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.861 -74.851 -34.077 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.697 -73.269 -34.875 1.00 0.00 H new ATOM 34 N THR A 4 -66.889 -76.817 -36.743 1.00 0.00 N ATOM 35 CA THR A 4 -66.060 -77.609 -37.644 1.00 0.00 C ATOM 36 C THR A 4 -66.928 -78.489 -38.536 1.00 0.00 C ATOM 37 O THR A 4 -68.110 -78.696 -38.259 1.00 0.00 O ATOM 38 CB THR A 4 -65.101 -78.487 -36.835 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.857 -79.271 -35.938 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.141 -77.605 -36.034 1.00 0.00 C ATOM 0 H THR A 4 -67.682 -77.319 -36.343 1.00 0.00 H new ATOM 0 HA THR A 4 -65.486 -76.928 -38.273 1.00 0.00 H new ATOM 0 HB THR A 4 -64.529 -79.123 -37.510 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.461 -78.235 -35.460 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.567 -76.979 -36.717 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.710 -76.972 -35.353 1.00 0.00 H new ATOM 47 N THR A 5 -66.335 -79.004 -39.608 1.00 0.00 N ATOM 48 CA THR A 5 -67.065 -79.862 -40.535 1.00 0.00 C ATOM 49 C THR A 5 -66.147 -80.937 -41.107 1.00 0.00 C ATOM 50 O THR A 5 -65.286 -80.655 -41.942 1.00 0.00 O ATOM 51 CB THR A 5 -67.645 -79.023 -41.677 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.587 -78.349 -42.322 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.622 -77.988 -41.116 1.00 0.00 C ATOM 0 H THR A 5 -65.358 -78.844 -39.855 1.00 0.00 H new ATOM 0 HA THR A 5 -67.876 -80.345 -39.991 1.00 0.00 H new ATOM 0 HB THR A 5 -68.170 -79.672 -42.378 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.032 -77.394 -41.933 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.433 -78.498 -40.596 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.098 -77.334 -40.419 1.00 0.00 H new ATOM 60 N PRO A 6 -66.317 -82.156 -40.671 1.00 0.00 N ATOM 61 CA PRO A 6 -65.507 -83.308 -41.149 1.00 0.00 C ATOM 62 C PRO A 6 -65.926 -83.763 -42.544 1.00 0.00 C ATOM 63 O PRO A 6 -67.106 -83.718 -42.894 1.00 0.00 O ATOM 64 CB PRO A 6 -65.765 -84.414 -40.113 1.00 0.00 C ATOM 65 CG PRO A 6 -66.707 -83.847 -39.091 1.00 0.00 C ATOM 66 CD PRO A 6 -67.304 -82.569 -39.675 1.00 0.00 C ATOM 0 HA PRO A 6 -64.452 -83.048 -41.236 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -66.197 -85.295 -40.589 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -64.832 -84.729 -39.645 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -67.493 -84.564 -38.855 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -66.180 -83.634 -38.161 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.279 -82.752 -40.127 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -67.446 -81.806 -38.910 1.00 0.00 H new ATOM 74 N LEU A 7 -64.952 -84.201 -43.335 1.00 0.00 N ATOM 75 CA LEU A 7 -65.232 -84.662 -44.690 1.00 0.00 C ATOM 76 C LEU A 7 -66.124 -85.898 -44.662 1.00 0.00 C ATOM 77 O LEU A 7 -66.168 -86.622 -43.667 1.00 0.00 O ATOM 78 CB LEU A 7 -63.923 -84.992 -45.410 1.00 0.00 C ATOM 79 CG LEU A 7 -62.929 -83.846 -45.213 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.634 -84.158 -45.966 1.00 0.00 C ATOM 81 CD2 LEU A 7 -63.533 -82.550 -45.756 1.00 0.00 C ATOM 0 H LEU A 7 -63.970 -84.246 -43.064 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.750 -83.866 -45.224 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.506 -85.921 -45.021 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -64.109 -85.147 -46.473 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.713 -83.731 -44.151 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.926 -83.341 -45.826 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.203 -85.082 -45.581 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.849 -84.273 -47.028 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -62.826 -81.732 -45.616 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -63.748 -82.666 -46.818 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -64.456 -82.327 -45.221 1.00 0.00 H new ATOM 93 N LYS A 8 -66.836 -86.134 -45.760 1.00 0.00 N ATOM 94 CA LYS A 8 -67.724 -87.286 -45.850 1.00 0.00 C ATOM 95 C LYS A 8 -68.528 -87.445 -44.562 1.00 0.00 C ATOM 96 O LYS A 8 -68.206 -88.292 -43.729 1.00 0.00 O ATOM 97 CB LYS A 8 -66.910 -88.556 -46.105 1.00 0.00 C ATOM 98 CG LYS A 8 -65.979 -88.334 -47.298 1.00 0.00 C ATOM 99 CD LYS A 8 -65.158 -89.601 -47.547 1.00 0.00 C ATOM 100 CE LYS A 8 -63.696 -89.342 -47.177 1.00 0.00 C ATOM 101 NZ LYS A 8 -63.090 -88.407 -48.166 1.00 0.00 N ATOM 0 H LYS A 8 -66.815 -85.547 -46.594 1.00 0.00 H new ATOM 0 HA LYS A 8 -68.414 -87.125 -46.679 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.329 -88.812 -45.219 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -67.577 -89.395 -46.302 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.561 -88.085 -48.185 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -65.316 -87.491 -47.104 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -65.554 -90.426 -46.954 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -65.233 -89.896 -48.594 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -63.633 -88.918 -46.175 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -63.142 -90.281 -47.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -62.058 -88.538 -48.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -63.477 -88.603 -49.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -63.311 -87.427 -47.898 1.00 0.00 H new HETATM 115 N NH2 A 9 -69.559 -86.676 -44.349 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -70.836 -75.388 -38.256 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.473 -75.037 -38.333 1.00 0.00 C HETATM 121 C2 A2G A 10 -69.253 -74.255 -39.630 1.00 0.00 C HETATM 122 N2 A2G A 10 -67.852 -73.875 -39.756 1.00 0.00 N HETATM 123 C3 A2G A 10 -70.140 -73.007 -39.619 1.00 0.00 C HETATM 124 O3 A2G A 10 -70.040 -72.345 -40.872 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.593 -73.416 -39.373 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.067 -74.169 -40.479 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.676 -74.266 -38.104 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.112 -74.751 -37.900 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.017 -73.729 -38.293 1.00 0.00 O HETATM 130 C7 A2G A 10 -67.138 -74.227 -40.819 1.00 0.00 C HETATM 131 O7 A2G A 10 -67.602 -74.884 -41.751 1.00 0.00 O HETATM 132 C8 A2G A 10 -65.667 -73.822 -40.807 1.00 0.00 C HETATM 0 HO4 A2G A 10 -71.780 -75.102 -40.387 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -70.717 -72.700 -41.485 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -67.412 -73.329 -39.015 1.00 0.00 H new HETATM 0 H8B A2G A 10 -65.589 -72.737 -40.739 1.00 0.00 H new HETATM 0 H8A A2G A 10 -65.172 -74.276 -39.949 1.00 0.00 H new HETATM 0 H8 A2G A 10 -65.188 -74.163 -41.725 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.274 -75.013 -36.854 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.367 -73.671 -37.245 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.206 -72.523 -39.253 1.00 0.00 H new HETATM 0 H3 A2G A 10 -69.813 -72.335 -38.825 1.00 0.00 H new HETATM 0 H2 A2G A 10 -69.517 -74.881 -40.482 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.937 -74.040 -38.164 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.289 -75.653 -38.485 1.00 0.00 H new HETATM 147 O A2G A 11 -64.481 -81.152 -36.051 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.785 -80.647 -36.231 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.722 -81.390 -35.277 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.087 -80.904 -35.434 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.247 -81.173 -33.838 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.032 -81.961 -32.957 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.778 -81.581 -33.718 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.659 -82.983 -33.914 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.956 -80.847 -34.778 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.501 -81.318 -34.723 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.426 -82.674 -35.139 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.084 -81.735 -35.718 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.925 -82.948 -35.865 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.458 -81.100 -35.901 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.033 -83.159 -34.647 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.558 -82.794 -32.753 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.280 -79.909 -35.324 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.747 -80.587 -34.984 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.421 -80.383 -36.722 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.190 -81.875 -36.129 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.112 -81.215 -33.710 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.000 -79.774 -34.593 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.408 -81.319 -32.727 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.353 -80.120 -33.575 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.707 -82.455 -35.508 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.494 -82.976 -35.105 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.881 -80.694 -35.367 1.00 0.00 H new HETATM 175 O A2G A 12 -67.445 -78.268 -44.491 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.419 -78.762 -43.659 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.084 -78.213 -44.166 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.991 -78.705 -43.336 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.126 -76.683 -44.130 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.943 -76.163 -44.718 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.345 -76.188 -44.911 1.00 0.00 C HETATM 182 O4 A2G A 12 -66.183 -76.499 -46.287 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.605 -76.871 -44.378 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.814 -76.448 -45.213 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.924 -77.274 -44.894 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.960 -79.350 -43.871 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.860 -79.572 -45.078 1.00 0.00 O HETATM 188 C8 A2G A 12 -61.901 -79.853 -42.896 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.594 -77.368 -46.477 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.070 -76.075 -45.686 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.018 -78.552 -42.328 1.00 0.00 H new HETATM 0 H8B A2G A 12 -61.477 -79.009 -42.352 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.357 -80.548 -42.191 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.111 -80.362 -43.448 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.581 -76.528 -46.275 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.762 -76.586 -43.338 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.440 -75.109 -44.791 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.196 -76.345 -43.096 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.917 -78.549 -45.190 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.604 -78.153 -44.601 1.00 0.00 H new HETATM 0 H14 A2G A 12 -69.057 -75.404 -45.017 1.00 0.00 H new