USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.179 (180deg=-0.879) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.840 -2.302 1.539 1.00 0.00 N ATOM 127 CA LEU A 8 13.980 -2.911 0.873 1.00 0.00 C ATOM 128 C LEU A 8 15.105 -1.894 0.781 1.00 0.00 C ATOM 129 O LEU A 8 16.282 -2.244 0.836 1.00 0.00 O ATOM 130 CB LEU A 8 13.591 -3.386 -0.532 1.00 0.00 C ATOM 131 CG LEU A 8 12.272 -4.169 -0.476 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.344 -3.728 -1.611 1.00 0.00 C ATOM 133 CD2 LEU A 8 12.564 -5.664 -0.617 1.00 0.00 C ATOM 0 HA LEU A 8 14.310 -3.775 1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.487 -2.530 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.380 -4.016 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 8 11.785 -3.972 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.412 -4.292 -1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.130 -2.664 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.828 -3.914 -2.570 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.629 -6.223 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.058 -5.850 -1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.214 -5.986 0.197 1.00 0.00 H new ATOM 145 N LEU A 9 14.731 -0.630 0.652 1.00 0.00 N ATOM 146 CA LEU A 9 15.717 0.436 0.563 1.00 0.00 C ATOM 147 C LEU A 9 16.630 0.394 1.776 1.00 0.00 C ATOM 148 O LEU A 9 17.826 0.667 1.669 1.00 0.00 O ATOM 149 CB LEU A 9 15.016 1.794 0.481 1.00 0.00 C ATOM 150 CG LEU A 9 15.894 2.788 -0.293 1.00 0.00 C ATOM 151 CD1 LEU A 9 16.006 2.346 -1.755 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.263 4.188 -0.241 1.00 0.00 C ATOM 0 H LEU A 9 13.761 -0.319 0.607 1.00 0.00 H new ATOM 0 HA LEU A 9 16.314 0.294 -0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.051 1.686 -0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.819 2.173 1.484 1.00 0.00 H new ATOM 0 HG LEU A 9 16.885 2.815 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.630 3.053 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.455 1.354 -1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.013 2.316 -2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.889 4.890 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.271 4.157 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.181 4.512 0.797 1.00 0.00 H new ATOM 164 N LYS A 10 16.070 0.027 2.922 1.00 0.00 N ATOM 165 CA LYS A 10 16.863 -0.068 4.140 1.00 0.00 C ATOM 166 C LYS A 10 17.981 -1.073 3.934 1.00 0.00 C ATOM 167 O LYS A 10 19.063 -0.939 4.500 1.00 0.00 O ATOM 168 CB LYS A 10 15.996 -0.536 5.311 1.00 0.00 C ATOM 169 CG LYS A 10 14.958 0.536 5.665 1.00 0.00 C ATOM 170 CD LYS A 10 14.579 0.425 7.151 1.00 0.00 C ATOM 171 CE LYS A 10 13.965 -0.951 7.427 1.00 0.00 C ATOM 172 NZ LYS A 10 13.419 -0.989 8.812 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.083 -0.207 3.033 1.00 0.00 H new ATOM 0 HA LYS A 10 17.271 0.917 4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.493 -1.467 5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.624 -0.744 6.177 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.360 1.527 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.070 0.415 5.044 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.462 0.571 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.870 1.210 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.172 -1.157 6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.719 -1.728 7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.003 -1.924 8.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.185 -0.811 9.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.687 -0.258 8.917 1.00 0.00 H new ATOM 186 N LYS A 11 17.704 -2.087 3.123 1.00 0.00 N ATOM 187 CA LYS A 11 18.677 -3.120 2.846 1.00 0.00 C ATOM 188 C LYS A 11 19.524 -2.752 1.635 1.00 0.00 C ATOM 189 O LYS A 11 20.696 -3.104 1.561 1.00 0.00 O ATOM 190 CB LYS A 11 17.969 -4.454 2.591 1.00 0.00 C ATOM 191 CG LYS A 11 17.423 -5.017 3.907 1.00 0.00 C ATOM 192 CD LYS A 11 16.065 -4.387 4.218 1.00 0.00 C ATOM 193 CE LYS A 11 15.807 -4.455 5.728 1.00 0.00 C ATOM 194 NZ LYS A 11 14.377 -4.774 5.972 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.810 -2.210 2.648 1.00 0.00 H new ATOM 0 HA LYS A 11 19.330 -3.216 3.714 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.155 -4.313 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.664 -5.164 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.324 -6.100 3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.122 -4.814 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.047 -3.351 3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.276 -4.912 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.443 -5.215 6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.063 -3.504 6.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.201 -4.820 6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.780 -4.034 5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.147 -5.692 5.540 1.00 0.00 H new ATOM 208 N LEU A 12 18.917 -2.055 0.680 1.00 0.00 N ATOM 209 CA LEU A 12 19.623 -1.649 -0.538 1.00 0.00 C ATOM 210 C LEU A 12 20.610 -0.514 -0.267 1.00 0.00 C ATOM 211 O LEU A 12 21.641 -0.401 -0.931 1.00 0.00 O ATOM 212 CB LEU A 12 18.617 -1.181 -1.593 1.00 0.00 C ATOM 213 CG LEU A 12 17.949 -2.393 -2.256 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.512 -2.039 -2.650 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.730 -2.786 -3.509 1.00 0.00 C ATOM 0 H LEU A 12 17.942 -1.759 0.722 1.00 0.00 H new ATOM 0 HA LEU A 12 20.177 -2.516 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.861 -0.547 -1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.122 -0.577 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 12 17.940 -3.226 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.041 -2.902 -3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.949 -1.759 -1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.522 -1.204 -3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.255 -3.647 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.740 -1.950 -4.209 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.753 -3.042 -3.235 1.00 0.00 H new ATOM 227 N ARG A 13 20.271 0.346 0.683 1.00 0.00 N ATOM 228 CA ARG A 13 21.112 1.500 0.993 1.00 0.00 C ATOM 229 C ARG A 13 22.506 1.107 1.479 1.00 0.00 C ATOM 230 O ARG A 13 23.496 1.714 1.072 1.00 0.00 O ATOM 231 CB ARG A 13 20.426 2.377 2.043 1.00 0.00 C ATOM 232 CG ARG A 13 20.161 1.555 3.304 1.00 0.00 C ATOM 233 CD ARG A 13 21.220 1.881 4.350 1.00 0.00 C ATOM 234 NE ARG A 13 21.068 3.263 4.787 1.00 0.00 N ATOM 235 CZ ARG A 13 21.873 3.799 5.701 1.00 0.00 C ATOM 236 NH1 ARG A 13 21.721 5.044 6.041 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 22.802 3.079 6.264 1.00 0.00 N ATOM 0 H ARG A 13 19.427 0.270 1.250 1.00 0.00 H new ATOM 0 HA ARG A 13 21.243 2.056 0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.054 3.235 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.488 2.768 1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.168 1.777 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.181 0.491 3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.124 1.207 5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.216 1.728 3.934 1.00 0.00 H new ATOM 0 HE ARG A 13 20.326 3.834 4.382 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.988 5.605 5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.335 5.460 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.915 2.099 6.005 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.416 3.495 6.964 1.00 0.00 H new ATOM 251 N LEU A 14 22.601 0.119 2.356 1.00 0.00 N ATOM 252 CA LEU A 14 23.909 -0.274 2.876 1.00 0.00 C ATOM 253 C LEU A 14 24.832 -0.769 1.762 1.00 0.00 C ATOM 254 O LEU A 14 26.038 -0.905 1.968 1.00 0.00 O ATOM 255 CB LEU A 14 23.760 -1.349 3.954 1.00 0.00 C ATOM 256 CG LEU A 14 22.790 -2.435 3.491 1.00 0.00 C ATOM 257 CD1 LEU A 14 23.558 -3.733 3.247 1.00 0.00 C ATOM 258 CD2 LEU A 14 21.731 -2.661 4.573 1.00 0.00 C ATOM 0 H LEU A 14 21.811 -0.416 2.718 1.00 0.00 H new ATOM 0 HA LEU A 14 24.364 0.612 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.732 -1.790 4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.398 -0.899 4.878 1.00 0.00 H new ATOM 0 HG LEU A 14 22.305 -2.123 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.867 -4.508 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.314 -3.570 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.042 -4.048 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.037 -3.435 4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.216 -2.975 5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.185 -1.734 4.747 1.00 0.00 H new ATOM 270 N LYS A 15 24.280 -1.026 0.582 1.00 0.00 N ATOM 271 CA LYS A 15 25.102 -1.487 -0.536 1.00 0.00 C ATOM 272 C LYS A 15 25.709 -0.299 -1.273 1.00 0.00 C ATOM 273 O LYS A 15 26.866 -0.341 -1.693 1.00 0.00 O ATOM 274 CB LYS A 15 24.265 -2.313 -1.520 1.00 0.00 C ATOM 275 CG LYS A 15 24.013 -3.711 -0.945 1.00 0.00 C ATOM 276 CD LYS A 15 22.621 -3.751 -0.315 1.00 0.00 C ATOM 277 CE LYS A 15 22.344 -5.145 0.253 1.00 0.00 C ATOM 278 NZ LYS A 15 22.704 -6.179 -0.752 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.286 -0.926 0.374 1.00 0.00 H new ATOM 0 HA LYS A 15 25.899 -2.111 -0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.316 -1.813 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.784 -2.391 -2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.091 -4.461 -1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.770 -3.953 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.550 -3.006 0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.868 -3.497 -1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.919 -5.297 1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.291 -5.236 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.155 -7.044 -0.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.490 -5.825 -1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.719 -6.393 -0.681 1.00 0.00 H new ATOM 292 N ILE A 16 24.917 0.754 -1.438 1.00 0.00 N ATOM 293 CA ILE A 16 25.382 1.939 -2.140 1.00 0.00 C ATOM 294 C ILE A 16 26.024 2.924 -1.166 1.00 0.00 C ATOM 295 O ILE A 16 26.871 3.731 -1.550 1.00 0.00 O ATOM 296 CB ILE A 16 24.210 2.587 -2.913 1.00 0.00 C ATOM 297 CG1 ILE A 16 23.925 4.015 -2.416 1.00 0.00 C ATOM 298 CG2 ILE A 16 22.939 1.740 -2.764 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.159 3.968 -1.093 1.00 0.00 C ATOM 0 H ILE A 16 23.957 0.810 -1.097 1.00 0.00 H new ATOM 0 HA ILE A 16 26.146 1.650 -2.862 1.00 0.00 H new ATOM 0 HB ILE A 16 24.501 2.636 -3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 16 24.862 4.556 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.345 4.559 -3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.123 2.209 -3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 16 23.118 0.741 -3.163 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.672 1.667 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 16 22.962 4.984 -0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 16 22.214 3.445 -1.238 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.754 3.442 -0.347 1.00 0.00 H new ATOM 311 N ALA A 17 25.624 2.847 0.091 1.00 0.00 N ATOM 312 CA ALA A 17 26.175 3.739 1.112 1.00 0.00 C ATOM 313 C ALA A 17 27.464 3.160 1.699 1.00 0.00 C ATOM 314 O ALA A 17 27.939 3.618 2.741 1.00 0.00 O ATOM 315 CB ALA A 17 25.159 3.949 2.236 1.00 0.00 C ATOM 0 H ALA A 17 24.927 2.185 0.433 1.00 0.00 H new ATOM 0 HA ALA A 17 26.398 4.695 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.582 4.614 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.251 4.393 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.919 2.989 2.694 1.00 0.00 H new ATOM 321 N PHE A 18 28.019 2.148 1.041 1.00 0.00 N ATOM 322 CA PHE A 18 29.247 1.516 1.524 1.00 0.00 C ATOM 323 C PHE A 18 30.460 1.992 0.726 1.00 0.00 C ATOM 324 O PHE A 18 31.593 1.581 0.995 1.00 0.00 O ATOM 325 CB PHE A 18 29.139 -0.011 1.426 1.00 0.00 C ATOM 326 CG PHE A 18 29.583 -0.622 2.730 1.00 0.00 C ATOM 327 CD1 PHE A 18 28.665 -0.806 3.766 1.00 0.00 C ATOM 328 CD2 PHE A 18 30.921 -0.986 2.907 1.00 0.00 C ATOM 329 CE1 PHE A 18 29.083 -1.365 4.979 1.00 0.00 C ATOM 330 CE2 PHE A 18 31.340 -1.545 4.117 1.00 0.00 C ATOM 331 CZ PHE A 18 30.423 -1.731 5.156 1.00 0.00 C ATOM 0 H PHE A 18 27.645 1.749 0.180 1.00 0.00 H new ATOM 0 HA PHE A 18 29.379 1.803 2.567 1.00 0.00 H new ATOM 0 HB2 PHE A 18 28.112 -0.302 1.205 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.758 -0.380 0.608 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.633 -0.517 3.631 1.00 0.00 H new ATOM 0 HD2 PHE A 18 31.631 -0.835 2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 18 28.372 -1.514 5.778 1.00 0.00 H new ATOM 0 HE2 PHE A 18 32.372 -1.833 4.250 1.00 0.00 H new ATOM 0 HZ PHE A 18 30.748 -2.156 6.094 1.00 0.00 H new