USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 8 LYS NZ :NH3+ -170:sc=-0.00735 (180deg=-0.123) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= -0.02 (180deg=-0.193) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.640 1.267 -1.427 1.00 0.00 N ATOM 105 CA PRO A 7 -4.424 0.677 -2.008 1.00 0.00 C ATOM 106 C PRO A 7 -3.371 1.718 -2.352 1.00 0.00 C ATOM 107 O PRO A 7 -2.177 1.426 -2.305 1.00 0.00 O ATOM 108 CB PRO A 7 -4.927 0.011 -3.275 1.00 0.00 C ATOM 109 CG PRO A 7 -6.320 -0.348 -2.961 1.00 0.00 C ATOM 110 CD PRO A 7 -6.847 0.770 -2.118 1.00 0.00 C ATOM 0 HA PRO A 7 -3.936 -0.002 -1.309 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.872 0.686 -4.129 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.335 -0.869 -3.525 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.909 -0.463 -3.871 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.369 -1.297 -2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.313 1.547 -2.724 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.601 0.422 -1.412 1.00 0.00 H new ATOM 118 N LYS A 8 -3.823 2.938 -2.669 1.00 0.00 N ATOM 119 CA LYS A 8 -2.936 4.044 -2.983 1.00 0.00 C ATOM 120 C LYS A 8 -1.912 4.255 -1.870 1.00 0.00 C ATOM 121 O LYS A 8 -0.726 4.419 -2.143 1.00 0.00 O ATOM 122 CB LYS A 8 -3.723 5.339 -3.236 1.00 0.00 C ATOM 123 CG LYS A 8 -2.848 6.521 -3.648 1.00 0.00 C ATOM 124 CD LYS A 8 -3.669 7.776 -3.902 1.00 0.00 C ATOM 125 CE LYS A 8 -2.793 8.943 -4.356 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.774 9.316 -3.349 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.814 3.177 -2.712 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.405 3.786 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.463 5.157 -4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.271 5.603 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.115 6.719 -2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.291 6.263 -4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.423 7.570 -4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.201 8.053 -2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.296 8.678 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.424 9.806 -4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.322 10.211 -3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.229 9.432 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.054 8.568 -3.290 1.00 0.00 H new ATOM 140 N ILE A 9 -2.357 4.199 -0.629 1.00 0.00 N ATOM 141 CA ILE A 9 -1.443 4.387 0.470 1.00 0.00 C ATOM 142 C ILE A 9 -0.826 3.046 0.884 1.00 0.00 C ATOM 143 O ILE A 9 0.359 2.976 1.192 1.00 0.00 O ATOM 144 CB ILE A 9 -2.088 5.132 1.692 1.00 0.00 C ATOM 145 CG1 ILE A 9 -1.024 5.427 2.766 1.00 0.00 C ATOM 146 CG2 ILE A 9 -3.259 4.349 2.288 1.00 0.00 C ATOM 147 CD1 ILE A 9 -1.538 6.211 3.953 1.00 0.00 C ATOM 0 H ILE A 9 -3.327 4.028 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.648 5.043 0.116 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.488 6.077 1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.611 4.483 3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.205 5.981 2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.675 4.901 3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.029 4.212 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.909 3.375 2.630 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.725 6.375 4.660 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.924 7.173 3.614 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.336 5.651 4.441 1.00 0.00 H new ATOM 159 N LEU A 10 -1.617 1.969 0.807 1.00 0.00 N ATOM 160 CA LEU A 10 -1.152 0.642 1.214 1.00 0.00 C ATOM 161 C LEU A 10 0.045 0.183 0.383 1.00 0.00 C ATOM 162 O LEU A 10 1.037 -0.282 0.930 1.00 0.00 O ATOM 163 CB LEU A 10 -2.274 -0.395 1.132 1.00 0.00 C ATOM 164 CG LEU A 10 -1.891 -1.823 1.553 1.00 0.00 C ATOM 165 CD1 LEU A 10 -1.490 -1.881 3.024 1.00 0.00 C ATOM 166 CD2 LEU A 10 -3.014 -2.795 1.259 1.00 0.00 C ATOM 0 H LEU A 10 -2.579 1.992 0.467 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.835 0.727 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.100 -0.060 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.643 -0.424 0.107 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.024 -2.119 0.962 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.225 -2.905 3.289 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.633 -1.229 3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.325 -1.551 3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.717 -3.798 1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.907 -2.496 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.228 -2.792 0.190 1.00 0.00 H new ATOM 178 N LYS A 11 -0.038 0.345 -0.928 1.00 0.00 N ATOM 179 CA LYS A 11 1.051 -0.058 -1.812 1.00 0.00 C ATOM 180 C LYS A 11 2.289 0.771 -1.571 1.00 0.00 C ATOM 181 O LYS A 11 3.398 0.283 -1.705 1.00 0.00 O ATOM 182 CB LYS A 11 0.636 -0.023 -3.289 1.00 0.00 C ATOM 183 CG LYS A 11 -0.362 -1.106 -3.681 1.00 0.00 C ATOM 184 CD LYS A 11 0.249 -2.498 -3.539 1.00 0.00 C ATOM 185 CE LYS A 11 -0.744 -3.582 -3.912 1.00 0.00 C ATOM 186 NZ LYS A 11 -0.156 -4.932 -3.801 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.843 0.751 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 11 1.291 -1.094 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.203 0.952 -3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.527 -0.124 -3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.250 -1.030 -3.053 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.685 -0.951 -4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.130 -2.576 -4.175 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.583 -2.647 -2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.617 -3.512 -3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.091 -3.420 -4.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.867 -5.643 -4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.662 -5.008 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.152 -5.097 -2.821 1.00 0.00 H new ATOM 200 N ARG A 12 2.097 2.005 -1.166 1.00 0.00 N ATOM 201 CA ARG A 12 3.208 2.868 -0.857 1.00 0.00 C ATOM 202 C ARG A 12 3.887 2.392 0.420 1.00 0.00 C ATOM 203 O ARG A 12 5.107 2.238 0.454 1.00 0.00 O ATOM 204 CB ARG A 12 2.754 4.317 -0.764 1.00 0.00 C ATOM 205 CG ARG A 12 3.392 5.234 -1.802 1.00 0.00 C ATOM 206 CD ARG A 12 3.194 4.721 -3.231 1.00 0.00 C ATOM 207 NE ARG A 12 1.780 4.502 -3.577 1.00 0.00 N ATOM 208 CZ ARG A 12 1.346 3.840 -4.664 1.00 0.00 C ATOM 209 NH1 ARG A 12 2.206 3.300 -5.515 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 0.047 3.718 -4.880 1.00 0.00 N ATOM 0 H ARG A 12 1.179 2.432 -1.043 1.00 0.00 H new ATOM 0 HA ARG A 12 3.941 2.820 -1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.671 4.356 -0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.984 4.696 0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.963 6.232 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.458 5.326 -1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.626 5.437 -3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.741 3.786 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 12 1.076 4.881 -2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.209 3.384 -5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.865 2.800 -6.336 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.620 4.125 -4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.288 3.217 -5.703 1.00 0.00 H new ATOM 224 N ILE A 13 3.083 2.072 1.434 1.00 0.00 N ATOM 225 CA ILE A 13 3.589 1.513 2.692 1.00 0.00 C ATOM 226 C ILE A 13 4.347 0.209 2.398 1.00 0.00 C ATOM 227 O ILE A 13 5.404 -0.071 2.974 1.00 0.00 O ATOM 228 CB ILE A 13 2.423 1.233 3.698 1.00 0.00 C ATOM 229 CG1 ILE A 13 1.676 2.535 4.032 1.00 0.00 C ATOM 230 CG2 ILE A 13 2.948 0.576 4.978 1.00 0.00 C ATOM 231 CD1 ILE A 13 0.458 2.348 4.918 1.00 0.00 C ATOM 0 H ILE A 13 2.070 2.191 1.410 1.00 0.00 H new ATOM 0 HA ILE A 13 4.260 2.240 3.149 1.00 0.00 H new ATOM 0 HB ILE A 13 1.726 0.542 3.223 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.367 3.220 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.364 3.010 3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.118 0.392 5.660 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.430 -0.370 4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.671 1.237 5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.009 3.315 5.104 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.256 1.690 4.422 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.762 1.904 5.866 1.00 0.00 H new ATOM 243 N LEU A 14 3.831 -0.547 1.461 1.00 0.00 N ATOM 244 CA LEU A 14 4.448 -1.787 1.047 1.00 0.00 C ATOM 245 C LEU A 14 5.673 -1.537 0.157 1.00 0.00 C ATOM 246 O LEU A 14 6.550 -2.390 0.059 1.00 0.00 O ATOM 247 CB LEU A 14 3.433 -2.696 0.350 1.00 0.00 C ATOM 248 CG LEU A 14 2.241 -3.146 1.213 1.00 0.00 C ATOM 249 CD1 LEU A 14 1.263 -3.958 0.392 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.714 -3.948 2.422 1.00 0.00 C ATOM 0 H LEU A 14 2.970 -0.322 0.962 1.00 0.00 H new ATOM 0 HA LEU A 14 4.798 -2.298 1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.048 -2.175 -0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.954 -3.583 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 14 1.732 -2.252 1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.428 -4.266 1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.891 -3.352 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.765 -4.841 -0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.852 -4.254 3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.254 -4.832 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.374 -3.331 3.032 1.00 0.00 H new ATOM 262 N ALA A 15 5.749 -0.359 -0.459 1.00 0.00 N ATOM 263 CA ALA A 15 6.895 -0.002 -1.298 1.00 0.00 C ATOM 264 C ALA A 15 8.082 0.382 -0.426 1.00 0.00 C ATOM 265 O ALA A 15 9.220 0.467 -0.893 1.00 0.00 O ATOM 266 CB ALA A 15 6.547 1.127 -2.263 1.00 0.00 C ATOM 0 H ALA A 15 5.033 0.364 -0.394 1.00 0.00 H new ATOM 0 HA ALA A 15 7.164 -0.873 -1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.419 1.368 -2.871 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.729 0.813 -2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.244 2.008 -1.698 1.00 0.00 H new ATOM 272 N LYS A 16 7.802 0.643 0.835 1.00 0.00 N ATOM 273 CA LYS A 16 8.837 0.936 1.801 1.00 0.00 C ATOM 274 C LYS A 16 9.626 -0.336 2.103 1.00 0.00 C ATOM 275 O LYS A 16 10.849 -0.311 2.240 1.00 0.00 O ATOM 276 CB LYS A 16 8.232 1.495 3.093 1.00 0.00 C ATOM 277 CG LYS A 16 7.427 2.781 2.917 1.00 0.00 C ATOM 278 CD LYS A 16 8.297 3.927 2.431 1.00 0.00 C ATOM 279 CE LYS A 16 7.490 5.202 2.235 1.00 0.00 C ATOM 280 NZ LYS A 16 6.852 5.670 3.487 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.856 0.658 1.216 1.00 0.00 H new ATOM 0 HA LYS A 16 9.504 1.689 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.586 0.736 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.037 1.681 3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.619 2.610 2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.964 3.053 3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.095 4.109 3.151 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.773 3.649 1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.143 5.985 1.849 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.721 5.029 1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.459 6.622 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.088 5.017 3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.561 5.701 4.247 1.00 0.00 H new ATOM 294 N ILE A 17 8.921 -1.449 2.197 1.00 0.00 N ATOM 295 CA ILE A 17 9.568 -2.718 2.474 1.00 0.00 C ATOM 296 C ILE A 17 9.999 -3.406 1.165 1.00 0.00 C ATOM 297 O ILE A 17 11.080 -4.005 1.085 1.00 0.00 O ATOM 298 CB ILE A 17 8.684 -3.668 3.375 1.00 0.00 C ATOM 299 CG1 ILE A 17 9.414 -4.981 3.712 1.00 0.00 C ATOM 300 CG2 ILE A 17 7.326 -3.960 2.752 1.00 0.00 C ATOM 301 CD1 ILE A 17 10.679 -4.796 4.528 1.00 0.00 C ATOM 0 H ILE A 17 7.908 -1.500 2.087 1.00 0.00 H new ATOM 0 HA ILE A 17 10.465 -2.504 3.055 1.00 0.00 H new ATOM 0 HB ILE A 17 8.511 -3.126 4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.733 -5.632 4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 17 9.666 -5.493 2.783 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.757 -4.617 3.410 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.781 -3.026 2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.466 -4.446 1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.132 -5.768 4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.381 -4.173 3.974 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.434 -4.314 5.475 1.00 0.00 H new ATOM 313 N PHE A 18 9.181 -3.292 0.138 1.00 0.00 N ATOM 314 CA PHE A 18 9.497 -3.861 -1.143 1.00 0.00 C ATOM 315 C PHE A 18 9.625 -2.752 -2.161 1.00 0.00 C ATOM 316 O PHE A 18 8.634 -2.217 -2.668 1.00 0.00 O ATOM 317 CB PHE A 18 8.449 -4.894 -1.574 1.00 0.00 C ATOM 318 CG PHE A 18 8.788 -5.614 -2.857 1.00 0.00 C ATOM 319 CD1 PHE A 18 9.688 -6.666 -2.853 1.00 0.00 C ATOM 320 CD2 PHE A 18 8.205 -5.243 -4.060 1.00 0.00 C ATOM 321 CE1 PHE A 18 10.001 -7.330 -4.019 1.00 0.00 C ATOM 322 CE2 PHE A 18 8.515 -5.904 -5.229 1.00 0.00 C ATOM 323 CZ PHE A 18 9.414 -6.950 -5.209 1.00 0.00 C ATOM 0 H PHE A 18 8.286 -2.804 0.174 1.00 0.00 H new ATOM 0 HA PHE A 18 10.447 -4.391 -1.069 1.00 0.00 H new ATOM 0 HB2 PHE A 18 8.329 -5.629 -0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 18 7.488 -4.394 -1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 18 10.150 -6.970 -1.925 1.00 0.00 H new ATOM 0 HD2 PHE A 18 7.499 -4.426 -4.081 1.00 0.00 H new ATOM 0 HE1 PHE A 18 10.706 -8.148 -4.002 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.055 -5.604 -6.159 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.658 -7.471 -6.123 1.00 0.00 H new