USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 hydrogens (0 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= 0.0163 (180deg=-3.5e-05) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.429 -0.707 -1.563 1.00 0.00 N ATOM 72 CA LEU A 4 7.209 -0.945 -2.389 1.00 0.00 C ATOM 73 C LEU A 4 6.164 -1.722 -1.579 1.00 0.00 C ATOM 74 O LEU A 4 5.135 -2.114 -2.094 1.00 0.00 O ATOM 75 CB LEU A 4 7.690 -1.782 -3.576 1.00 0.00 C ATOM 76 CG LEU A 4 8.477 -0.896 -4.540 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.905 -1.427 -4.670 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.801 -0.917 -5.913 1.00 0.00 C ATOM 0 HA LEU A 4 6.740 -0.014 -2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.316 -2.602 -3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.838 -2.228 -4.089 1.00 0.00 H new ATOM 0 HG LEU A 4 8.502 0.125 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.467 -0.795 -5.358 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.387 -1.418 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.880 -2.447 -5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.360 -0.286 -6.604 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.779 -1.939 -6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.782 -0.542 -5.822 1.00 0.00 H new ATOM 90 N PHE A 5 6.420 -1.958 -0.319 1.00 0.00 N ATOM 91 CA PHE A 5 5.440 -2.723 0.510 1.00 0.00 C ATOM 92 C PHE A 5 4.437 -1.785 1.178 1.00 0.00 C ATOM 93 O PHE A 5 3.374 -2.195 1.601 1.00 0.00 O ATOM 94 CB PHE A 5 6.285 -3.438 1.561 1.00 0.00 C ATOM 95 CG PHE A 5 6.427 -4.891 1.182 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.178 -5.246 0.056 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.806 -5.882 1.951 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.309 -6.592 -0.301 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.938 -7.229 1.594 1.00 0.00 C ATOM 100 CZ PHE A 5 6.690 -7.584 0.467 1.00 0.00 C ATOM 0 H PHE A 5 7.262 -1.656 0.171 1.00 0.00 H new ATOM 0 HA PHE A 5 4.856 -3.418 -0.094 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.267 -2.971 1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.817 -3.350 2.542 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.656 -4.481 -0.537 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.225 -5.608 2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.889 -6.866 -1.170 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.460 -7.994 2.187 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.792 -8.623 0.191 1.00 0.00 H new ATOM 110 N LYS A 6 4.763 -0.534 1.277 1.00 0.00 N ATOM 111 CA LYS A 6 3.824 0.430 1.918 1.00 0.00 C ATOM 112 C LYS A 6 2.749 0.862 0.919 1.00 0.00 C ATOM 113 O LYS A 6 1.880 1.652 1.232 1.00 0.00 O ATOM 114 CB LYS A 6 4.690 1.619 2.337 1.00 0.00 C ATOM 115 CG LYS A 6 5.086 2.427 1.101 1.00 0.00 C ATOM 116 CD LYS A 6 4.344 3.763 1.108 1.00 0.00 C ATOM 117 CE LYS A 6 4.740 4.567 -0.130 1.00 0.00 C ATOM 118 NZ LYS A 6 5.703 5.587 0.371 1.00 0.00 N ATOM 0 H LYS A 6 5.639 -0.132 0.943 1.00 0.00 H new ATOM 0 HA LYS A 6 3.304 -0.006 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.143 2.251 3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.582 1.267 2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.163 2.597 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.845 1.869 0.196 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.267 3.594 1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.586 4.322 2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.197 3.929 -0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.871 5.036 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.023 6.181 -0.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.237 6.183 1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.522 5.110 0.799 1.00 0.00 H new ATOM 132 N LYS A 7 2.791 0.338 -0.275 1.00 0.00 N ATOM 133 CA LYS A 7 1.759 0.706 -1.286 1.00 0.00 C ATOM 134 C LYS A 7 0.786 -0.457 -1.469 1.00 0.00 C ATOM 135 O LYS A 7 -0.266 -0.317 -2.060 1.00 0.00 O ATOM 136 CB LYS A 7 2.530 0.975 -2.580 1.00 0.00 C ATOM 137 CG LYS A 7 1.537 1.251 -3.713 1.00 0.00 C ATOM 138 CD LYS A 7 2.298 1.461 -5.024 1.00 0.00 C ATOM 139 CE LYS A 7 2.130 2.913 -5.485 1.00 0.00 C ATOM 140 NZ LYS A 7 3.442 3.287 -6.086 1.00 0.00 N ATOM 0 H LYS A 7 3.494 -0.328 -0.594 1.00 0.00 H new ATOM 0 HA LYS A 7 1.175 1.576 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.196 1.828 -2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.155 0.117 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.843 0.416 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.942 2.134 -3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.355 1.232 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.923 0.780 -5.788 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.323 3.004 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.880 3.565 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.401 4.270 -6.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.190 3.198 -5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.651 2.655 -6.885 1.00 0.00 H new ATOM 154 N ILE A 8 1.133 -1.601 -0.953 1.00 0.00 N ATOM 155 CA ILE A 8 0.236 -2.783 -1.078 1.00 0.00 C ATOM 156 C ILE A 8 -0.935 -2.635 -0.118 1.00 0.00 C ATOM 157 O ILE A 8 -2.075 -2.877 -0.460 1.00 0.00 O ATOM 158 CB ILE A 8 1.112 -3.983 -0.704 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.958 -4.394 -1.911 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.229 -5.161 -0.281 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.784 -5.632 -1.554 1.00 0.00 C ATOM 0 H ILE A 8 2.003 -1.770 -0.448 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.185 -2.895 -2.077 1.00 0.00 H new ATOM 0 HB ILE A 8 1.764 -3.705 0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.315 -4.606 -2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.616 -3.576 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.858 -6.011 -0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.373 -4.873 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.427 -5.438 -1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.388 -5.927 -2.412 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.438 -5.403 -0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.116 -6.449 -1.283 1.00 0.00 H new ATOM 173 N LYS A 9 -0.663 -2.217 1.072 1.00 0.00 N ATOM 174 CA LYS A 9 -1.759 -2.025 2.054 1.00 0.00 C ATOM 175 C LYS A 9 -2.711 -0.962 1.510 1.00 0.00 C ATOM 176 O LYS A 9 -3.909 -1.009 1.712 1.00 0.00 O ATOM 177 CB LYS A 9 -1.051 -1.576 3.347 1.00 0.00 C ATOM 178 CG LYS A 9 -1.818 -0.435 4.025 1.00 0.00 C ATOM 179 CD LYS A 9 -1.573 0.864 3.255 1.00 0.00 C ATOM 180 CE LYS A 9 -1.146 1.967 4.226 1.00 0.00 C ATOM 181 NZ LYS A 9 0.105 2.545 3.651 1.00 0.00 N ATOM 0 H LYS A 9 0.272 -1.998 1.414 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.357 -2.917 2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.967 -2.420 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.037 -1.251 3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.884 -0.662 4.049 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.492 -0.326 5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.801 0.711 2.501 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.479 1.162 2.727 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.921 2.727 4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.970 1.565 5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.552 3.171 4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.761 1.777 3.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.126 3.090 2.796 1.00 0.00 H new ATOM 195 N PHE A 10 -2.169 -0.007 0.815 1.00 0.00 N ATOM 196 CA PHE A 10 -3.014 1.078 0.239 1.00 0.00 C ATOM 197 C PHE A 10 -3.941 0.505 -0.825 1.00 0.00 C ATOM 198 O PHE A 10 -4.959 1.082 -1.155 1.00 0.00 O ATOM 199 CB PHE A 10 -2.038 2.079 -0.379 1.00 0.00 C ATOM 200 CG PHE A 10 -2.399 3.475 0.071 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.665 3.998 -0.217 1.00 0.00 C ATOM 202 CD2 PHE A 10 -1.468 4.247 0.777 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.000 5.292 0.200 1.00 0.00 C ATOM 204 CE2 PHE A 10 -1.803 5.540 1.194 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.069 6.063 0.905 1.00 0.00 C ATOM 0 H PHE A 10 -1.171 0.072 0.618 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.642 1.551 0.994 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.017 1.841 -0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.074 2.015 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.384 3.403 -0.761 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.491 3.844 1.000 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.977 5.695 -0.022 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.085 6.135 1.739 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.327 7.061 1.226 1.00 0.00 H new ATOM 215 N LEU A 11 -3.605 -0.632 -1.354 1.00 0.00 N ATOM 216 CA LEU A 11 -4.483 -1.251 -2.388 1.00 0.00 C ATOM 217 C LEU A 11 -5.730 -1.826 -1.716 1.00 0.00 C ATOM 218 O LEU A 11 -6.656 -2.267 -2.367 1.00 0.00 O ATOM 219 CB LEU A 11 -3.649 -2.362 -3.029 1.00 0.00 C ATOM 220 CG LEU A 11 -2.687 -1.756 -4.050 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.679 -2.818 -4.492 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.477 -1.269 -5.267 1.00 0.00 C ATOM 0 H LEU A 11 -2.765 -1.161 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.816 -0.531 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.091 -2.900 -2.263 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.302 -3.087 -3.515 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.158 -0.917 -3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.992 -2.387 -5.220 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.117 -3.169 -3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.209 -3.656 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.792 -0.836 -5.996 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.004 -2.109 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.198 -0.514 -4.954 1.00 0.00 H new ATOM 234 N HIS A 12 -5.759 -1.814 -0.413 1.00 0.00 N ATOM 235 CA HIS A 12 -6.938 -2.345 0.314 1.00 0.00 C ATOM 236 C HIS A 12 -7.712 -1.192 0.951 1.00 0.00 C ATOM 237 O HIS A 12 -8.919 -1.230 1.085 1.00 0.00 O ATOM 238 CB HIS A 12 -6.352 -3.267 1.383 1.00 0.00 C ATOM 239 CG HIS A 12 -6.428 -4.692 0.907 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.978 -5.705 1.679 1.00 0.00 N ATOM 241 CD2 HIS A 12 -6.029 -5.288 -0.264 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.894 -6.846 0.969 1.00 0.00 C ATOM 243 NE2 HIS A 12 -6.323 -6.648 -0.223 1.00 0.00 N ATOM 0 H HIS A 12 -5.011 -1.456 0.181 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.635 -2.874 -0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.316 -2.994 1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.901 -3.154 2.318 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.558 -4.779 -1.092 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.245 -7.805 1.320 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.142 -7.344 -0.947 1.00 0.00 H new ATOM 251 N SER A 13 -7.017 -0.166 1.332 1.00 0.00 N ATOM 252 CA SER A 13 -7.685 1.013 1.955 1.00 0.00 C ATOM 253 C SER A 13 -8.171 1.977 0.871 1.00 0.00 C ATOM 254 O SER A 13 -8.841 2.954 1.146 1.00 0.00 O ATOM 255 CB SER A 13 -6.608 1.669 2.821 1.00 0.00 C ATOM 256 OG SER A 13 -6.227 2.910 2.243 1.00 0.00 O ATOM 0 H SER A 13 -6.004 -0.088 1.240 1.00 0.00 H new ATOM 0 HA SER A 13 -8.559 0.732 2.542 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.985 1.827 3.832 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.742 1.012 2.903 1.00 0.00 H new ATOM 0 HG SER A 13 -5.538 3.332 2.798 1.00 0.00 H new ATOM 262 N ALA A 14 -7.835 1.713 -0.360 1.00 0.00 N ATOM 263 CA ALA A 14 -8.272 2.616 -1.464 1.00 0.00 C ATOM 264 C ALA A 14 -9.734 2.357 -1.804 1.00 0.00 C ATOM 265 O ALA A 14 -10.512 3.266 -2.014 1.00 0.00 O ATOM 266 CB ALA A 14 -7.369 2.264 -2.646 1.00 0.00 C ATOM 0 H ALA A 14 -7.276 0.911 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.192 3.669 -1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.629 2.888 -3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.328 2.438 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.505 1.215 -2.908 1.00 0.00 H new