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+ -146:sc= -0.088 (180deg=-1.04) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0657 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.0672 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0691 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0646 USER MOD Single : A 11 A2G O4 : rot 124:sc= 0.989 USER MOD Single : A 11 A2G O6 : rot 38:sc= 0.957 USER MOD Single : A 12 A2G O3 : rot 92:sc= 0.0565 USER MOD Single : A 12 A2G O4 : rot 91:sc= 0.0817 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.697 -70.541 -34.892 1.00 0.00 C HETATM 2 O ACE A 1 -68.397 -71.511 -35.181 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.169 -69.512 -33.868 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.462 -69.473 -33.039 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.230 -68.531 -34.339 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.152 -69.796 -33.493 1.00 0.00 H new ATOM 7 N PRO A 2 -66.528 -70.342 -35.436 1.00 0.00 N ATOM 8 CA PRO A 2 -65.940 -71.258 -36.449 1.00 0.00 C ATOM 9 C PRO A 2 -66.102 -72.725 -36.057 1.00 0.00 C ATOM 10 O PRO A 2 -65.369 -73.236 -35.210 1.00 0.00 O ATOM 11 CB PRO A 2 -64.453 -70.870 -36.501 1.00 0.00 C ATOM 12 CG PRO A 2 -64.257 -69.754 -35.515 1.00 0.00 C ATOM 13 CD PRO A 2 -65.638 -69.219 -35.146 1.00 0.00 C ATOM 0 HA PRO A 2 -66.437 -71.159 -37.414 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -63.823 -71.723 -36.249 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.172 -70.552 -37.505 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.736 -70.114 -34.628 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.643 -68.964 -35.947 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.688 -68.928 -34.097 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.898 -68.339 -35.734 1.00 0.00 H new ATOM 21 N THR A 3 -67.068 -73.395 -36.677 1.00 0.00 N ATOM 22 CA THR A 3 -67.318 -74.801 -36.385 1.00 0.00 C ATOM 23 C THR A 3 -66.557 -75.694 -37.359 1.00 0.00 C ATOM 24 O THR A 3 -65.686 -75.228 -38.094 1.00 0.00 O ATOM 25 CB THR A 3 -68.816 -75.097 -36.481 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.271 -74.705 -37.758 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.573 -74.296 -35.421 1.00 0.00 C ATOM 0 H THR A 3 -67.686 -72.990 -37.380 1.00 0.00 H new ATOM 0 HA THR A 3 -66.972 -75.009 -35.373 1.00 0.00 H new ATOM 0 HB THR A 3 -68.989 -76.161 -36.322 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.639 -74.511 -35.495 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.214 -74.574 -34.430 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.406 -73.231 -35.582 1.00 0.00 H new ATOM 34 N THR A 4 -66.890 -76.981 -37.359 1.00 0.00 N ATOM 35 CA THR A 4 -66.232 -77.931 -38.247 1.00 0.00 C ATOM 36 C THR A 4 -67.246 -78.902 -38.842 1.00 0.00 C ATOM 37 O THR A 4 -68.170 -79.345 -38.158 1.00 0.00 O ATOM 38 CB THR A 4 -65.165 -78.713 -37.477 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.772 -79.322 -36.360 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.074 -77.759 -36.988 1.00 0.00 C ATOM 0 H THR A 4 -67.607 -77.387 -36.758 1.00 0.00 H new ATOM 0 HA THR A 4 -65.761 -77.375 -39.057 1.00 0.00 H new ATOM 0 HB THR A 4 -64.721 -79.465 -38.129 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.317 -78.321 -36.441 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.612 -77.266 -37.843 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.514 -77.009 -36.331 1.00 0.00 H new ATOM 47 N THR A 5 -67.069 -79.228 -40.118 1.00 0.00 N ATOM 48 CA THR A 5 -67.977 -80.148 -40.794 1.00 0.00 C ATOM 49 C THR A 5 -67.439 -81.575 -40.731 1.00 0.00 C ATOM 50 O THR A 5 -66.234 -81.791 -40.602 1.00 0.00 O ATOM 51 CB THR A 5 -68.151 -79.730 -42.256 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.990 -79.044 -42.670 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.351 -78.793 -42.388 1.00 0.00 C ATOM 0 H THR A 5 -66.312 -78.872 -40.701 1.00 0.00 H new ATOM 0 HA THR A 5 -68.942 -80.113 -40.289 1.00 0.00 H new ATOM 0 HB THR A 5 -68.313 -80.615 -42.872 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.470 -78.499 -43.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.252 -79.306 -42.051 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.188 -77.905 -41.777 1.00 0.00 H new ATOM 60 N PRO A 6 -68.311 -82.541 -40.820 1.00 0.00 N ATOM 61 CA PRO A 6 -67.936 -83.979 -40.763 1.00 0.00 C ATOM 62 C PRO A 6 -66.712 -84.285 -41.622 1.00 0.00 C ATOM 63 O PRO A 6 -66.832 -84.825 -42.721 1.00 0.00 O ATOM 64 CB PRO A 6 -69.173 -84.720 -41.296 1.00 0.00 C ATOM 65 CG PRO A 6 -70.198 -83.676 -41.634 1.00 0.00 C ATOM 66 CD PRO A 6 -69.754 -82.368 -40.984 1.00 0.00 C ATOM 0 HA PRO A 6 -67.664 -84.282 -39.752 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.919 -85.311 -42.176 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.560 -85.412 -40.548 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.283 -83.558 -42.714 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.181 -83.972 -41.268 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.986 -81.508 -41.613 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.250 -82.207 -40.027 1.00 0.00 H new ATOM 74 N LEU A 7 -65.535 -83.934 -41.113 1.00 0.00 N ATOM 75 CA LEU A 7 -64.295 -84.177 -41.841 1.00 0.00 C ATOM 76 C LEU A 7 -64.578 -84.390 -43.325 1.00 0.00 C ATOM 77 O LEU A 7 -64.152 -85.384 -43.912 1.00 0.00 O ATOM 78 CB LEU A 7 -63.589 -85.410 -41.273 1.00 0.00 C ATOM 79 CG LEU A 7 -62.137 -85.060 -40.944 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.446 -84.515 -42.196 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.106 -83.998 -39.844 1.00 0.00 C ATOM 0 H LEU A 7 -65.414 -83.484 -40.206 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.652 -83.305 -41.726 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -64.103 -85.756 -40.376 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.623 -86.226 -41.995 1.00 0.00 H new ATOM 0 HG LEU A 7 -61.617 -85.955 -40.602 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.411 -84.266 -41.961 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.468 -85.270 -42.982 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.966 -83.620 -42.538 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.071 -83.748 -39.609 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.627 -83.104 -40.187 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.598 -84.384 -38.951 1.00 0.00 H new ATOM 93 N LYS A 8 -65.301 -83.448 -43.925 1.00 0.00 N ATOM 94 CA LYS A 8 -65.635 -83.543 -45.341 1.00 0.00 C ATOM 95 C LYS A 8 -64.455 -83.103 -46.201 1.00 0.00 C ATOM 96 O LYS A 8 -64.143 -83.744 -47.205 1.00 0.00 O ATOM 97 CB LYS A 8 -66.849 -82.665 -45.651 1.00 0.00 C ATOM 98 CG LYS A 8 -67.836 -83.448 -46.520 1.00 0.00 C ATOM 99 CD LYS A 8 -68.560 -84.486 -45.661 1.00 0.00 C ATOM 100 CE LYS A 8 -68.575 -85.831 -46.390 1.00 0.00 C ATOM 101 NZ LYS A 8 -69.066 -85.635 -47.783 1.00 0.00 N ATOM 0 H LYS A 8 -65.664 -82.618 -43.457 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.870 -84.582 -45.570 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -67.332 -82.353 -44.725 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.533 -81.758 -46.167 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -68.558 -82.768 -46.973 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.307 -83.941 -47.336 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -68.061 -84.588 -44.697 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -69.580 -84.159 -45.459 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.573 -86.261 -46.403 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -69.218 -86.536 -45.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -69.609 -86.471 -48.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -69.677 -84.794 -47.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -68.256 -85.503 -48.421 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.775 -82.041 -45.864 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -70.818 -76.436 -37.991 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.687 -75.800 -38.543 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.060 -75.280 -39.932 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.915 -74.618 -40.544 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.228 -74.300 -39.803 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.665 -73.910 -41.097 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.380 -74.974 -39.057 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.902 -76.033 -39.848 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.870 -75.535 -37.728 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.996 -76.288 -37.018 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.241 -75.680 -37.328 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.451 -75.004 -41.729 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.948 -75.926 -42.375 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.215 -74.270 -42.239 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.473 -76.876 -39.591 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.353 -74.533 -41.412 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.462 -73.846 -40.055 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.437 -73.207 -42.335 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.394 -74.408 -41.535 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.930 -74.670 -43.212 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.832 -76.277 -35.940 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.524 -74.717 -37.096 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.165 -74.242 -38.865 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.903 -73.419 -39.249 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.355 -76.116 -40.566 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.963 -76.163 -36.875 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.002 -77.333 -37.329 1.00 0.00 H new HETATM 147 O A2G A 11 -64.666 -81.378 -36.405 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.908 -80.718 -36.513 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.822 -81.234 -35.401 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.124 -80.583 -35.478 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.173 -80.953 -34.045 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.952 -81.543 -33.014 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.763 -81.547 -34.023 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.846 -82.964 -34.081 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.973 -81.032 -35.227 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.592 -81.692 -35.259 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.719 -83.035 -35.703 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.239 -81.289 -35.635 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.247 -82.517 -35.722 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.544 -80.499 -35.630 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.327 -83.291 -34.845 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.679 -82.476 -32.891 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.180 -79.567 -35.410 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.650 -79.978 -34.678 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.532 -79.772 -36.442 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.383 -81.181 -35.766 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.142 -81.667 -34.266 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.860 -79.950 -35.153 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.258 -81.250 -33.104 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.117 -79.876 -33.885 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.965 -82.308 -35.519 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.400 -83.084 -36.406 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.928 -81.139 -35.924 1.00 0.00 H new HETATM 175 O A2G A 12 -66.609 -79.896 -44.809 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.152 -79.840 -43.477 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.754 -79.218 -43.476 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.237 -79.147 -42.114 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.829 -77.815 -44.085 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.520 -77.281 -44.207 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.480 -77.894 -45.468 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.629 -78.611 -46.350 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.825 -78.615 -45.358 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.438 -78.775 -46.751 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.849 -78.634 -46.666 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.167 -79.846 -41.749 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.555 -80.585 -42.519 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.764 -79.739 -40.282 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.861 -79.563 -46.327 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.163 -77.490 -45.095 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.704 -78.551 -41.430 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.542 -78.700 -40.041 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.582 -80.090 -39.653 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.880 -80.351 -40.102 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.183 -79.752 -47.162 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.499 -78.037 -44.725 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.639 -76.887 -45.854 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.425 -77.170 -43.439 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.080 -79.837 -44.069 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.242 -78.735 -47.558 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.027 -78.027 -47.429 1.00 0.00 H new