USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=3 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+ -155:sc= -0.965 (180deg=-1.53) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= -0.165 (180deg=-1.15) USER MOD Single : A 15 LYS NZ :NH3+ 150:sc= -0.308 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.938 -1.960 0.895 1.00 0.00 N ATOM 127 CA LEU A 8 14.052 -2.380 0.052 1.00 0.00 C ATOM 128 C LEU A 8 15.180 -1.355 0.093 1.00 0.00 C ATOM 129 O LEU A 8 16.355 -1.711 0.218 1.00 0.00 O ATOM 130 CB LEU A 8 13.577 -2.554 -1.395 1.00 0.00 C ATOM 131 CG LEU A 8 12.329 -3.452 -1.431 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.255 -2.817 -2.318 1.00 0.00 C ATOM 133 CD2 LEU A 8 12.706 -4.822 -1.998 1.00 0.00 C ATOM 0 HA LEU A 8 14.427 -3.330 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.349 -1.582 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.371 -2.995 -1.997 1.00 0.00 H new ATOM 0 HG LEU A 8 11.940 -3.565 -0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.374 -3.459 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.983 -1.840 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.642 -2.699 -3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.823 -5.460 -2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.098 -4.702 -3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.466 -5.281 -1.366 1.00 0.00 H new ATOM 145 N LEU A 9 14.818 -0.081 -0.019 1.00 0.00 N ATOM 146 CA LEU A 9 15.809 0.990 -0.010 1.00 0.00 C ATOM 147 C LEU A 9 16.661 0.921 1.254 1.00 0.00 C ATOM 148 O LEU A 9 17.874 1.103 1.202 1.00 0.00 O ATOM 149 CB LEU A 9 15.108 2.349 -0.085 1.00 0.00 C ATOM 150 CG LEU A 9 16.082 3.406 -0.623 1.00 0.00 C ATOM 151 CD1 LEU A 9 15.937 3.518 -2.145 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.767 4.762 0.018 1.00 0.00 C ATOM 0 H LEU A 9 13.853 0.234 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 9 16.458 0.868 -0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.234 2.283 -0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.751 2.639 0.903 1.00 0.00 H new ATOM 0 HG LEU A 9 17.103 3.112 -0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.630 4.270 -2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.161 2.555 -2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.916 3.809 -2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.458 5.514 -0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.745 5.051 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.874 4.686 1.100 1.00 0.00 H new ATOM 164 N LYS A 10 16.020 0.651 2.379 1.00 0.00 N ATOM 165 CA LYS A 10 16.733 0.561 3.645 1.00 0.00 C ATOM 166 C LYS A 10 17.806 -0.512 3.589 1.00 0.00 C ATOM 167 O LYS A 10 18.812 -0.427 4.285 1.00 0.00 O ATOM 168 CB LYS A 10 15.744 0.203 4.745 1.00 0.00 C ATOM 169 CG LYS A 10 16.099 0.929 6.033 1.00 0.00 C ATOM 170 CD LYS A 10 15.152 0.455 7.131 1.00 0.00 C ATOM 171 CE LYS A 10 13.698 0.693 6.706 1.00 0.00 C ATOM 172 NZ LYS A 10 13.576 2.035 6.072 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.015 0.491 2.443 1.00 0.00 H new ATOM 0 HA LYS A 10 17.206 1.522 3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.734 0.471 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.751 -0.874 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.133 0.725 6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.012 2.007 5.897 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.313 -0.605 7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.361 0.988 8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.382 -0.081 6.007 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.040 0.628 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.598 2.377 6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.223 2.701 6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.821 1.966 5.064 1.00 0.00 H new ATOM 186 N LYS A 11 17.572 -1.534 2.784 1.00 0.00 N ATOM 187 CA LYS A 11 18.505 -2.629 2.671 1.00 0.00 C ATOM 188 C LYS A 11 19.537 -2.363 1.580 1.00 0.00 C ATOM 189 O LYS A 11 20.734 -2.542 1.783 1.00 0.00 O ATOM 190 CB LYS A 11 17.744 -3.927 2.363 1.00 0.00 C ATOM 191 CG LYS A 11 17.142 -4.514 3.655 1.00 0.00 C ATOM 192 CD LYS A 11 16.371 -3.434 4.428 1.00 0.00 C ATOM 193 CE LYS A 11 15.200 -4.071 5.177 1.00 0.00 C ATOM 194 NZ LYS A 11 14.248 -4.661 4.195 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.741 -1.623 2.200 1.00 0.00 H new ATOM 0 HA LYS A 11 19.032 -2.729 3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.951 -3.729 1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.418 -4.652 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.475 -5.340 3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.936 -4.921 4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.036 -2.933 5.132 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.004 -2.673 3.739 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.564 -4.842 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.694 -3.323 5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.274 -4.539 4.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.354 -4.182 3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.450 -5.675 4.082 1.00 0.00 H new ATOM 208 N LEU A 12 19.062 -1.953 0.414 1.00 0.00 N ATOM 209 CA LEU A 12 19.954 -1.689 -0.712 1.00 0.00 C ATOM 210 C LEU A 12 20.836 -0.466 -0.466 1.00 0.00 C ATOM 211 O LEU A 12 21.927 -0.361 -1.024 1.00 0.00 O ATOM 212 CB LEU A 12 19.126 -1.464 -1.978 1.00 0.00 C ATOM 213 CG LEU A 12 18.222 -2.677 -2.232 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.966 -2.228 -2.982 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.974 -3.709 -3.075 1.00 0.00 C ATOM 0 H LEU A 12 18.073 -1.796 0.220 1.00 0.00 H new ATOM 0 HA LEU A 12 20.604 -2.556 -0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.520 -0.564 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.786 -1.306 -2.831 1.00 0.00 H new ATOM 0 HG LEU A 12 17.939 -3.123 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.323 -3.089 -3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.428 -1.493 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.251 -1.782 -3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.331 -4.570 -3.255 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.258 -3.263 -4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.870 -4.030 -2.543 1.00 0.00 H new ATOM 227 N ARG A 13 20.356 0.468 0.341 1.00 0.00 N ATOM 228 CA ARG A 13 21.111 1.692 0.597 1.00 0.00 C ATOM 229 C ARG A 13 22.450 1.431 1.287 1.00 0.00 C ATOM 230 O ARG A 13 23.458 2.024 0.916 1.00 0.00 O ATOM 231 CB ARG A 13 20.276 2.675 1.426 1.00 0.00 C ATOM 232 CG ARG A 13 20.096 2.161 2.854 1.00 0.00 C ATOM 233 CD ARG A 13 21.128 2.837 3.760 1.00 0.00 C ATOM 234 NE ARG A 13 20.979 4.289 3.704 1.00 0.00 N ATOM 235 CZ ARG A 13 21.851 5.104 4.296 1.00 0.00 C ATOM 236 NH1 ARG A 13 21.693 6.393 4.204 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 22.865 4.619 4.963 1.00 0.00 N ATOM 0 H ARG A 13 19.460 0.407 0.825 1.00 0.00 H new ATOM 0 HA ARG A 13 21.332 2.130 -0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.764 3.649 1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.301 2.815 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.087 2.375 3.207 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.221 1.079 2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.003 2.491 4.786 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.134 2.556 3.449 1.00 0.00 H new ATOM 0 HE ARG A 13 20.188 4.689 3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.905 6.774 3.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.357 7.022 4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.993 3.610 5.033 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.528 5.250 5.413 1.00 0.00 H new ATOM 251 N LEU A 14 22.475 0.574 2.295 1.00 0.00 N ATOM 252 CA LEU A 14 23.728 0.320 2.999 1.00 0.00 C ATOM 253 C LEU A 14 24.690 -0.494 2.148 1.00 0.00 C ATOM 254 O LEU A 14 25.901 -0.453 2.358 1.00 0.00 O ATOM 255 CB LEU A 14 23.463 -0.392 4.327 1.00 0.00 C ATOM 256 CG LEU A 14 22.626 -1.654 4.094 1.00 0.00 C ATOM 257 CD1 LEU A 14 23.408 -2.882 4.563 1.00 0.00 C ATOM 258 CD2 LEU A 14 21.325 -1.553 4.887 1.00 0.00 C ATOM 0 H LEU A 14 21.668 0.054 2.639 1.00 0.00 H new ATOM 0 HA LEU A 14 24.194 1.284 3.202 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.408 -0.656 4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.941 0.279 5.009 1.00 0.00 H new ATOM 0 HG LEU A 14 22.403 -1.748 3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.811 -3.779 4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.339 -2.957 4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 14 23.632 -2.787 5.626 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.728 -2.450 4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.553 -1.458 5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.764 -0.679 4.557 1.00 0.00 H new ATOM 270 N LYS A 15 24.157 -1.235 1.189 1.00 0.00 N ATOM 271 CA LYS A 15 25.009 -2.046 0.329 1.00 0.00 C ATOM 272 C LYS A 15 25.920 -1.162 -0.512 1.00 0.00 C ATOM 273 O LYS A 15 27.097 -1.467 -0.689 1.00 0.00 O ATOM 274 CB LYS A 15 24.152 -2.926 -0.586 1.00 0.00 C ATOM 275 CG LYS A 15 23.996 -4.325 0.028 1.00 0.00 C ATOM 276 CD LYS A 15 23.437 -4.207 1.448 1.00 0.00 C ATOM 277 CE LYS A 15 23.388 -5.591 2.102 1.00 0.00 C ATOM 278 NZ LYS A 15 24.718 -6.253 1.976 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.159 -1.293 0.987 1.00 0.00 H new ATOM 0 HA LYS A 15 25.627 -2.683 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.172 -2.471 -0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.615 -3.001 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.329 -4.930 -0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.960 -4.833 0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 15 24.060 -3.537 2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.438 -3.772 1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.115 -5.498 3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.620 -6.202 1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.867 -6.890 2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 24.751 -6.801 1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 25.466 -5.530 1.963 1.00 0.00 H new ATOM 292 N ILE A 16 25.383 -0.068 -1.029 1.00 0.00 N ATOM 293 CA ILE A 16 26.179 0.825 -1.842 1.00 0.00 C ATOM 294 C ILE A 16 26.786 1.932 -0.976 1.00 0.00 C ATOM 295 O ILE A 16 27.744 2.596 -1.384 1.00 0.00 O ATOM 296 CB ILE A 16 25.315 1.392 -2.985 1.00 0.00 C ATOM 297 CG1 ILE A 16 24.961 2.868 -2.746 1.00 0.00 C ATOM 298 CG2 ILE A 16 24.021 0.579 -3.115 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.938 2.987 -1.615 1.00 0.00 C ATOM 0 H ILE A 16 24.412 0.217 -0.900 1.00 0.00 H new ATOM 0 HA ILE A 16 27.007 0.276 -2.289 1.00 0.00 H new ATOM 0 HB ILE A 16 25.896 1.321 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 16 25.861 3.429 -2.494 1.00 0.00 H new ATOM 0 HG13 ILE A 16 24.558 3.306 -3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 16 23.416 0.986 -3.925 1.00 0.00 H new ATOM 0 HG22 ILE A 16 24.265 -0.461 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 16 23.462 0.634 -2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 16 23.694 4.037 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 16 23.033 2.442 -1.884 1.00 0.00 H new ATOM 0 HD13 ILE A 16 24.356 2.567 -0.700 1.00 0.00 H new ATOM 311 N ALA A 17 26.228 2.115 0.221 1.00 0.00 N ATOM 312 CA ALA A 17 26.719 3.137 1.146 1.00 0.00 C ATOM 313 C ALA A 17 27.578 2.520 2.248 1.00 0.00 C ATOM 314 O ALA A 17 27.888 3.173 3.246 1.00 0.00 O ATOM 315 CB ALA A 17 25.541 3.881 1.782 1.00 0.00 C ATOM 0 H ALA A 17 25.439 1.572 0.572 1.00 0.00 H new ATOM 0 HA ALA A 17 27.332 3.834 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.918 4.639 2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.949 4.360 1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.917 3.174 2.329 1.00 0.00 H new ATOM 321 N PHE A 18 27.985 1.269 2.062 1.00 0.00 N ATOM 322 CA PHE A 18 28.824 0.597 3.053 1.00 0.00 C ATOM 323 C PHE A 18 30.241 1.140 2.962 1.00 0.00 C ATOM 324 O PHE A 18 31.174 0.585 3.542 1.00 0.00 O ATOM 325 CB PHE A 18 28.839 -0.914 2.797 1.00 0.00 C ATOM 326 CG PHE A 18 28.824 -1.657 4.111 1.00 0.00 C ATOM 327 CD1 PHE A 18 27.769 -1.478 5.015 1.00 0.00 C ATOM 328 CD2 PHE A 18 29.876 -2.520 4.426 1.00 0.00 C ATOM 329 CE1 PHE A 18 27.769 -2.166 6.236 1.00 0.00 C ATOM 330 CE2 PHE A 18 29.875 -3.207 5.641 1.00 0.00 C ATOM 331 CZ PHE A 18 28.824 -3.032 6.549 1.00 0.00 C ATOM 0 H PHE A 18 27.752 0.704 1.245 1.00 0.00 H new ATOM 0 HA PHE A 18 28.419 0.783 4.048 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.974 -1.199 2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.726 -1.186 2.225 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.956 -0.810 4.771 1.00 0.00 H new ATOM 0 HD2 PHE A 18 30.690 -2.656 3.730 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.957 -2.029 6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 18 30.688 -3.876 5.881 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.827 -3.564 7.489 1.00 0.00 H new