USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 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+ -157:sc= -0.25 (180deg=-1.17) USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.157) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.682 -1.987 1.646 1.00 0.00 N ATOM 127 CA LEU A 8 13.863 -2.667 1.129 1.00 0.00 C ATOM 128 C LEU A 8 15.058 -1.722 1.139 1.00 0.00 C ATOM 129 O LEU A 8 16.208 -2.159 1.200 1.00 0.00 O ATOM 130 CB LEU A 8 13.612 -3.150 -0.303 1.00 0.00 C ATOM 131 CG LEU A 8 12.537 -4.247 -0.298 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.386 -3.849 -1.224 1.00 0.00 C ATOM 133 CD2 LEU A 8 13.142 -5.566 -0.788 1.00 0.00 C ATOM 0 HA LEU A 8 14.074 -3.525 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.291 -2.316 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.536 -3.535 -0.735 1.00 0.00 H new ATOM 0 HG LEU A 8 12.162 -4.371 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.626 -4.631 -1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.947 -2.913 -0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.763 -3.719 -2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.376 -6.342 -0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.522 -5.438 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.959 -5.859 -0.129 1.00 0.00 H new ATOM 145 N LEU A 9 14.780 -0.424 1.071 1.00 0.00 N ATOM 146 CA LEU A 9 15.843 0.574 1.052 1.00 0.00 C ATOM 147 C LEU A 9 16.760 0.407 2.251 1.00 0.00 C ATOM 148 O LEU A 9 17.960 0.649 2.152 1.00 0.00 O ATOM 149 CB LEU A 9 15.247 1.988 1.059 1.00 0.00 C ATOM 150 CG LEU A 9 16.343 3.011 0.742 1.00 0.00 C ATOM 151 CD1 LEU A 9 16.716 2.927 -0.745 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.820 4.415 1.052 1.00 0.00 C ATOM 0 H LEU A 9 13.836 -0.041 1.028 1.00 0.00 H new ATOM 0 HA LEU A 9 16.423 0.430 0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.446 2.059 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.806 2.203 2.032 1.00 0.00 H new ATOM 0 HG LEU A 9 17.224 2.799 1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.496 3.656 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.081 1.925 -0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.837 3.140 -1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.594 5.149 0.829 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.940 4.619 0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.552 4.479 2.107 1.00 0.00 H new ATOM 164 N LYS A 10 16.204 -0.025 3.375 1.00 0.00 N ATOM 165 CA LYS A 10 17.018 -0.223 4.568 1.00 0.00 C ATOM 166 C LYS A 10 18.130 -1.217 4.264 1.00 0.00 C ATOM 167 O LYS A 10 19.224 -1.131 4.821 1.00 0.00 O ATOM 168 CB LYS A 10 16.163 -0.761 5.720 1.00 0.00 C ATOM 169 CG LYS A 10 14.941 0.139 5.948 1.00 0.00 C ATOM 170 CD LYS A 10 13.782 -0.694 6.497 1.00 0.00 C ATOM 171 CE LYS A 10 14.096 -1.145 7.927 1.00 0.00 C ATOM 172 NZ LYS A 10 13.562 -0.149 8.895 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.213 -0.241 3.487 1.00 0.00 H new ATOM 0 HA LYS A 10 17.444 0.736 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.837 -1.777 5.495 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.760 -0.812 6.631 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.191 0.937 6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.648 0.615 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.863 -0.107 6.485 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.614 -1.563 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.654 -2.123 8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.173 -1.252 8.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.777 -0.458 9.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.004 0.776 8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.532 -0.068 8.777 1.00 0.00 H new ATOM 186 N LYS A 11 17.833 -2.157 3.373 1.00 0.00 N ATOM 187 CA LYS A 11 18.798 -3.165 2.982 1.00 0.00 C ATOM 188 C LYS A 11 19.594 -2.687 1.775 1.00 0.00 C ATOM 189 O LYS A 11 20.811 -2.862 1.706 1.00 0.00 O ATOM 190 CB LYS A 11 18.079 -4.478 2.650 1.00 0.00 C ATOM 191 CG LYS A 11 17.607 -5.158 3.946 1.00 0.00 C ATOM 192 CD LYS A 11 16.725 -4.194 4.757 1.00 0.00 C ATOM 193 CE LYS A 11 16.117 -4.919 5.965 1.00 0.00 C ATOM 194 NZ LYS A 11 15.479 -6.191 5.520 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.928 -2.238 2.910 1.00 0.00 H new ATOM 0 HA LYS A 11 19.484 -3.337 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.226 -4.282 2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.749 -5.142 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.047 -6.063 3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.468 -5.463 4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.318 -3.344 5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.931 -3.797 4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.891 -5.128 6.703 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.378 -4.281 6.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.758 -6.479 6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.031 -6.049 4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.202 -6.934 5.444 1.00 0.00 H new ATOM 208 N LEU A 12 18.896 -2.087 0.817 1.00 0.00 N ATOM 209 CA LEU A 12 19.547 -1.597 -0.393 1.00 0.00 C ATOM 210 C LEU A 12 20.491 -0.436 -0.086 1.00 0.00 C ATOM 211 O LEU A 12 21.473 -0.228 -0.798 1.00 0.00 O ATOM 212 CB LEU A 12 18.503 -1.134 -1.420 1.00 0.00 C ATOM 213 CG LEU A 12 17.486 -2.254 -1.699 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.577 -1.848 -2.863 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.219 -3.547 -2.068 1.00 0.00 C ATOM 0 H LEU A 12 17.889 -1.929 0.853 1.00 0.00 H new ATOM 0 HA LEU A 12 20.126 -2.424 -0.805 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.986 -0.250 -1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 12 18.999 -0.846 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 12 16.888 -2.417 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 12 15.858 -2.644 -3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.044 -0.932 -2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.181 -1.679 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.491 -4.335 -2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.823 -3.381 -2.960 1.00 0.00 H new ATOM 0 HD23 LEU A 12 18.865 -3.847 -1.243 1.00 0.00 H new ATOM 227 N ARG A 13 20.187 0.335 0.954 1.00 0.00 N ATOM 228 CA ARG A 13 21.017 1.487 1.294 1.00 0.00 C ATOM 229 C ARG A 13 22.440 1.073 1.640 1.00 0.00 C ATOM 230 O ARG A 13 23.388 1.743 1.242 1.00 0.00 O ATOM 231 CB ARG A 13 20.401 2.266 2.461 1.00 0.00 C ATOM 232 CG ARG A 13 20.143 1.334 3.648 1.00 0.00 C ATOM 233 CD ARG A 13 21.085 1.695 4.800 1.00 0.00 C ATOM 234 NE ARG A 13 20.989 0.707 5.872 1.00 0.00 N ATOM 235 CZ ARG A 13 21.742 0.804 6.971 1.00 0.00 C ATOM 236 NH1 ARG A 13 21.632 -0.091 7.916 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 22.588 1.794 7.102 1.00 0.00 N ATOM 0 H ARG A 13 19.386 0.187 1.567 1.00 0.00 H new ATOM 0 HA ARG A 13 21.058 2.130 0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.070 3.072 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.467 2.729 2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.106 1.421 3.972 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.298 0.297 3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.111 1.746 4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.835 2.683 5.186 1.00 0.00 H new ATOM 0 HE ARG A 13 20.335 -0.071 5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.972 -0.862 7.814 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.206 -0.019 8.756 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.673 2.493 6.364 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.162 1.866 7.942 1.00 0.00 H new ATOM 251 N LEU A 14 22.607 -0.020 2.369 1.00 0.00 N ATOM 252 CA LEU A 14 23.953 -0.448 2.740 1.00 0.00 C ATOM 253 C LEU A 14 24.803 -0.721 1.506 1.00 0.00 C ATOM 254 O LEU A 14 26.031 -0.758 1.590 1.00 0.00 O ATOM 255 CB LEU A 14 23.899 -1.718 3.589 1.00 0.00 C ATOM 256 CG LEU A 14 22.990 -1.494 4.800 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.760 -2.397 4.693 1.00 0.00 C ATOM 258 CD2 LEU A 14 23.756 -1.824 6.086 1.00 0.00 C ATOM 0 H LEU A 14 21.852 -0.615 2.709 1.00 0.00 H new ATOM 0 HA LEU A 14 24.403 0.361 3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.526 -2.550 2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.902 -1.988 3.920 1.00 0.00 H new ATOM 0 HG LEU A 14 22.673 -0.451 4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.114 -2.236 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.213 -2.160 3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.076 -3.440 4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.107 -1.664 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 14 24.076 -2.866 6.062 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.630 -1.177 6.165 1.00 0.00 H new ATOM 270 N LYS A 15 24.161 -0.923 0.369 1.00 0.00 N ATOM 271 CA LYS A 15 24.901 -1.199 -0.858 1.00 0.00 C ATOM 272 C LYS A 15 25.314 0.095 -1.555 1.00 0.00 C ATOM 273 O LYS A 15 26.420 0.187 -2.093 1.00 0.00 O ATOM 274 CB LYS A 15 24.046 -2.052 -1.802 1.00 0.00 C ATOM 275 CG LYS A 15 23.911 -3.471 -1.232 1.00 0.00 C ATOM 276 CD LYS A 15 22.730 -3.539 -0.258 1.00 0.00 C ATOM 277 CE LYS A 15 22.869 -4.780 0.626 1.00 0.00 C ATOM 278 NZ LYS A 15 22.860 -6.009 -0.220 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.146 -0.903 0.265 1.00 0.00 H new ATOM 0 HA LYS A 15 25.806 -1.746 -0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.060 -1.602 -1.923 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.503 -2.088 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.765 -4.184 -2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.831 -3.754 -0.720 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.702 -2.641 0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.791 -3.576 -0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.796 -4.728 1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.052 -4.818 1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.716 -6.844 0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.089 -5.946 -0.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.769 -6.094 -0.718 1.00 0.00 H new ATOM 292 N ILE A 16 24.418 1.080 -1.566 1.00 0.00 N ATOM 293 CA ILE A 16 24.695 2.348 -2.226 1.00 0.00 C ATOM 294 C ILE A 16 25.146 3.424 -1.232 1.00 0.00 C ATOM 295 O ILE A 16 25.758 4.420 -1.622 1.00 0.00 O ATOM 296 CB ILE A 16 23.441 2.803 -3.010 1.00 0.00 C ATOM 297 CG1 ILE A 16 22.882 4.131 -2.468 1.00 0.00 C ATOM 298 CG2 ILE A 16 22.347 1.734 -2.927 1.00 0.00 C ATOM 299 CD1 ILE A 16 22.263 3.915 -1.086 1.00 0.00 C ATOM 0 H ILE A 16 23.499 1.022 -1.127 1.00 0.00 H new ATOM 0 HA ILE A 16 25.521 2.202 -2.922 1.00 0.00 H new ATOM 0 HB ILE A 16 23.744 2.950 -4.047 1.00 0.00 H new ATOM 0 HG12 ILE A 16 23.679 4.872 -2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 16 22.132 4.526 -3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 16 21.470 2.067 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 16 22.716 0.802 -3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.075 1.572 -1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 16 21.870 4.860 -0.711 1.00 0.00 H new ATOM 0 HD12 ILE A 16 21.453 3.189 -1.160 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.024 3.541 -0.401 1.00 0.00 H new ATOM 311 N ALA A 17 24.833 3.231 0.041 1.00 0.00 N ATOM 312 CA ALA A 17 25.204 4.208 1.066 1.00 0.00 C ATOM 313 C ALA A 17 26.612 3.958 1.585 1.00 0.00 C ATOM 314 O ALA A 17 27.128 4.732 2.393 1.00 0.00 O ATOM 315 CB ALA A 17 24.223 4.141 2.236 1.00 0.00 C ATOM 0 H ALA A 17 24.328 2.417 0.391 1.00 0.00 H new ATOM 0 HA ALA A 17 25.170 5.196 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.509 4.872 2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.217 4.361 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.243 3.142 2.671 1.00 0.00 H new ATOM 321 N PHE A 18 27.239 2.881 1.132 1.00 0.00 N ATOM 322 CA PHE A 18 28.590 2.568 1.574 1.00 0.00 C ATOM 323 C PHE A 18 29.561 2.763 0.423 1.00 0.00 C ATOM 324 O PHE A 18 30.741 3.043 0.637 1.00 0.00 O ATOM 325 CB PHE A 18 28.672 1.125 2.090 1.00 0.00 C ATOM 326 CG PHE A 18 28.877 1.123 3.591 1.00 0.00 C ATOM 327 CD1 PHE A 18 28.106 1.954 4.415 1.00 0.00 C ATOM 328 CD2 PHE A 18 29.850 0.292 4.158 1.00 0.00 C ATOM 329 CE1 PHE A 18 28.311 1.953 5.801 1.00 0.00 C ATOM 330 CE2 PHE A 18 30.052 0.291 5.544 1.00 0.00 C ATOM 331 CZ PHE A 18 29.284 1.122 6.365 1.00 0.00 C ATOM 0 H PHE A 18 26.840 2.218 0.468 1.00 0.00 H new ATOM 0 HA PHE A 18 28.855 3.240 2.391 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.758 0.588 1.839 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.494 0.601 1.602 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.353 2.596 3.981 1.00 0.00 H new ATOM 0 HD2 PHE A 18 30.446 -0.349 3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.717 2.595 6.435 1.00 0.00 H new ATOM 0 HE2 PHE A 18 30.802 -0.353 5.979 1.00 0.00 H new ATOM 0 HZ PHE A 18 29.442 1.122 7.433 1.00 0.00 H new