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 84:sc= 0.0646 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0722 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0658 USER MOD Single : A 11 A2G O3 : rot 84:sc= 0.0468 USER MOD Single : A 11 A2G O4 : rot 124:sc= 1.17 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.69 USER MOD Single : A 12 A2G O3 : rot 90:sc= 0.0659 USER MOD Single : A 12 A2G O4 : rot 92:sc= 0.0687 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -69.180 -71.554 -33.012 1.00 0.00 C HETATM 2 O ACE A 1 -70.057 -72.218 -33.567 1.00 0.00 O HETATM 3 CH3 ACE A 1 -69.432 -70.905 -31.655 1.00 0.00 C HETATM 0 H1 ACE A 1 -68.717 -71.292 -30.928 1.00 0.00 H new HETATM 0 H2 ACE A 1 -69.314 -69.825 -31.741 1.00 0.00 H new HETATM 0 H3 ACE A 1 -70.445 -71.134 -31.325 1.00 0.00 H new ATOM 7 N PRO A 2 -68.004 -71.373 -33.547 1.00 0.00 N ATOM 8 CA PRO A 2 -67.617 -71.943 -34.865 1.00 0.00 C ATOM 9 C PRO A 2 -68.048 -73.402 -35.006 1.00 0.00 C ATOM 10 O PRO A 2 -68.556 -74.002 -34.059 1.00 0.00 O ATOM 11 CB PRO A 2 -66.085 -71.823 -34.900 1.00 0.00 C ATOM 12 CG PRO A 2 -65.664 -71.194 -33.604 1.00 0.00 C ATOM 13 CD PRO A 2 -66.913 -70.602 -32.954 1.00 0.00 C ATOM 0 HA PRO A 2 -68.102 -71.417 -35.687 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.624 -72.803 -35.020 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.765 -71.214 -35.746 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -65.206 -71.935 -32.949 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.918 -70.418 -33.779 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.890 -70.708 -31.869 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -67.011 -69.538 -33.168 1.00 0.00 H new ATOM 21 N THR A 3 -67.842 -73.962 -36.193 1.00 0.00 N ATOM 22 CA THR A 3 -68.213 -75.349 -36.447 1.00 0.00 C ATOM 23 C THR A 3 -67.233 -75.997 -37.421 1.00 0.00 C ATOM 24 O THR A 3 -66.490 -75.307 -38.118 1.00 0.00 O ATOM 25 CB THR A 3 -69.629 -75.414 -37.024 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.100 -74.098 -37.211 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.556 -76.137 -36.045 1.00 0.00 C ATOM 0 H THR A 3 -67.423 -73.481 -36.989 1.00 0.00 H new ATOM 0 HA THR A 3 -68.181 -75.893 -35.503 1.00 0.00 H new ATOM 0 HB THR A 3 -69.613 -75.953 -37.971 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.562 -76.180 -36.461 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.189 -77.150 -35.877 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.578 -75.597 -35.098 1.00 0.00 H new ATOM 34 N THR A 4 -67.240 -77.325 -37.463 1.00 0.00 N ATOM 35 CA THR A 4 -66.347 -78.055 -38.355 1.00 0.00 C ATOM 36 C THR A 4 -67.076 -79.231 -38.997 1.00 0.00 C ATOM 37 O THR A 4 -67.880 -79.904 -38.350 1.00 0.00 O ATOM 38 CB THR A 4 -65.134 -78.568 -37.577 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.591 -79.342 -36.488 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.326 -77.386 -37.038 1.00 0.00 C ATOM 0 H THR A 4 -67.849 -77.914 -36.895 1.00 0.00 H new ATOM 0 HA THR A 4 -66.013 -77.376 -39.139 1.00 0.00 H new ATOM 0 HB THR A 4 -64.504 -79.167 -38.235 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.463 -77.757 -36.485 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.986 -76.769 -37.869 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.953 -76.789 -36.375 1.00 0.00 H new ATOM 47 N THR A 5 -66.790 -79.474 -40.272 1.00 0.00 N ATOM 48 CA THR A 5 -67.425 -80.573 -40.992 1.00 0.00 C ATOM 49 C THR A 5 -66.556 -81.825 -40.930 1.00 0.00 C ATOM 50 O THR A 5 -65.376 -81.760 -40.587 1.00 0.00 O ATOM 51 CB THR A 5 -67.652 -80.178 -42.453 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.706 -79.192 -42.805 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.057 -79.598 -42.621 1.00 0.00 C ATOM 0 H THR A 5 -66.128 -78.930 -40.825 1.00 0.00 H new ATOM 0 HA THR A 5 -68.384 -80.786 -40.521 1.00 0.00 H new ATOM 0 HB THR A 5 -67.545 -81.056 -43.090 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.213 -79.319 -43.663 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.796 -80.345 -42.331 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.165 -78.717 -41.989 1.00 0.00 H new ATOM 60 N PRO A 6 -67.122 -82.955 -41.256 1.00 0.00 N ATOM 61 CA PRO A 6 -66.401 -84.255 -41.247 1.00 0.00 C ATOM 62 C PRO A 6 -65.462 -84.397 -42.443 1.00 0.00 C ATOM 63 O PRO A 6 -65.308 -85.485 -42.998 1.00 0.00 O ATOM 64 CB PRO A 6 -67.514 -85.313 -41.301 1.00 0.00 C ATOM 65 CG PRO A 6 -68.820 -84.574 -41.334 1.00 0.00 C ATOM 66 CD PRO A 6 -68.515 -83.116 -41.671 1.00 0.00 C ATOM 0 HA PRO A 6 -65.766 -84.354 -40.367 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -67.405 -85.943 -42.184 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.464 -85.970 -40.433 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.487 -85.008 -42.079 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.326 -84.647 -40.371 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.643 -82.914 -42.735 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.175 -82.434 -41.136 1.00 0.00 H new ATOM 74 N LEU A 7 -64.839 -83.291 -42.835 1.00 0.00 N ATOM 75 CA LEU A 7 -63.920 -83.303 -43.966 1.00 0.00 C ATOM 76 C LEU A 7 -64.188 -84.509 -44.860 1.00 0.00 C ATOM 77 O LEU A 7 -63.298 -85.325 -45.101 1.00 0.00 O ATOM 78 CB LEU A 7 -62.476 -83.345 -43.466 1.00 0.00 C ATOM 79 CG LEU A 7 -62.257 -82.236 -42.437 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.437 -82.803 -41.028 1.00 0.00 C ATOM 81 CD2 LEU A 7 -60.841 -81.677 -42.582 1.00 0.00 C ATOM 0 H LEU A 7 -64.953 -82.381 -42.389 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.075 -82.393 -44.546 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.263 -84.316 -43.020 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -61.787 -83.221 -44.302 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.982 -81.439 -42.604 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.281 -82.012 -40.295 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.446 -83.202 -40.922 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.713 -83.600 -40.861 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.685 -80.886 -41.848 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.116 -82.474 -42.416 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.711 -81.272 -43.585 1.00 0.00 H new ATOM 93 N LYS A 8 -65.419 -84.616 -45.350 1.00 0.00 N ATOM 94 CA LYS A 8 -65.792 -85.727 -46.217 1.00 0.00 C ATOM 95 C LYS A 8 -67.045 -85.385 -47.017 1.00 0.00 C ATOM 96 O LYS A 8 -67.942 -84.712 -46.509 1.00 0.00 O ATOM 97 CB LYS A 8 -66.045 -86.981 -45.378 1.00 0.00 C ATOM 98 CG LYS A 8 -66.547 -88.108 -46.283 1.00 0.00 C ATOM 99 CD LYS A 8 -68.062 -88.251 -46.127 1.00 0.00 C ATOM 100 CE LYS A 8 -68.370 -89.127 -44.910 1.00 0.00 C ATOM 101 NZ LYS A 8 -69.845 -89.270 -44.761 1.00 0.00 N ATOM 0 H LYS A 8 -66.170 -83.952 -45.163 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.972 -85.914 -46.911 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -65.128 -87.286 -44.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.780 -86.770 -44.601 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.296 -87.894 -47.322 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.054 -89.045 -46.023 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.520 -87.269 -46.007 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -68.490 -88.695 -47.026 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.909 -90.108 -45.029 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -67.945 -88.681 -44.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -70.054 -89.865 -43.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -70.273 -88.331 -44.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -70.239 -89.713 -45.615 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.161 -85.813 -48.244 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.062 -73.094 -37.980 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.021 -74.000 -38.274 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.274 -73.486 -39.507 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.191 -74.397 -39.853 1.00 0.00 N HETATM 123 C3 A2G A 10 -69.719 -72.092 -39.212 1.00 0.00 C HETATM 124 O3 A2G A 10 -69.137 -71.556 -40.392 1.00 0.00 O HETATM 125 C4 A2G A 10 -70.852 -71.179 -38.742 1.00 0.00 C HETATM 126 O4 A2G A 10 -71.765 -70.970 -39.809 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.581 -71.834 -37.568 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.771 -70.968 -37.150 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.441 -69.597 -37.322 1.00 0.00 O HETATM 130 C7 A2G A 10 -69.099 -74.929 -41.067 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.908 -74.692 -41.964 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.949 -75.904 -41.291 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.470 -71.649 -39.774 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -69.834 -71.137 -40.939 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.490 -74.631 -39.150 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.001 -75.396 -41.114 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.044 -76.744 -40.602 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.978 -76.271 -42.317 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.029 -71.163 -36.109 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.895 -71.942 -36.728 1.00 0.00 H new HETATM 0 H4 A2G A 10 -70.439 -70.222 -38.424 1.00 0.00 H new HETATM 0 H3 A2G A 10 -68.962 -72.160 -38.431 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.960 -73.431 -40.352 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.203 -69.041 -37.056 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.646 -71.220 -37.748 1.00 0.00 H new HETATM 147 O A2G A 11 -64.074 -81.114 -36.421 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.402 -80.724 -36.692 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.328 -81.480 -35.736 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.716 -81.110 -35.987 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.944 -81.142 -34.295 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.711 -81.935 -33.402 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.456 -81.428 -34.082 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.224 -82.825 -34.186 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.638 -80.695 -35.148 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.157 -81.048 -34.996 1.00 0.00 C HETATM 157 O6 A2G A 11 -61.981 -82.444 -35.191 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.598 -82.006 -36.418 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.309 -83.183 -36.631 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.025 -81.505 -36.612 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.544 -82.994 -34.871 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.280 -82.808 -33.287 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.015 -80.148 -35.829 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.412 -81.134 -35.663 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.031 -80.700 -37.346 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.653 -82.323 -36.965 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.803 -80.761 -34.006 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.771 -79.619 -35.033 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.157 -81.082 -33.093 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.141 -80.087 -34.105 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.222 -82.553 -35.897 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.032 -82.671 -35.095 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.563 -80.491 -35.721 1.00 0.00 H new HETATM 175 O A2G A 12 -66.128 -79.791 -44.986 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.693 -79.691 -43.649 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.510 -78.722 -43.603 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.019 -78.594 -42.236 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.957 -77.357 -44.131 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.831 -76.496 -44.224 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.585 -77.523 -45.518 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.586 -77.923 -46.444 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.684 -78.588 -45.464 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.236 -78.828 -46.871 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.311 -79.754 -46.805 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.746 -78.830 -41.939 1.00 0.00 C HETATM 187 O7 A2G A 12 -61.912 -79.166 -42.780 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.366 -78.717 -40.466 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.562 -78.901 -46.497 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.421 -76.588 -45.109 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.664 -78.319 -41.495 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.575 -77.707 -40.113 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.948 -79.432 -39.884 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.304 -78.931 -40.347 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.450 -79.212 -47.521 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.486 -78.252 -44.807 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.018 -76.574 -45.833 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.691 -76.928 -43.450 1.00 0.00 H new HETATM 0 H2 A2G A 12 -63.702 -79.106 -44.226 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.666 -79.907 -47.705 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.577 -77.888 -47.305 1.00 0.00 H new