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+ -152:sc= -0.622 (180deg=-2.53!) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.511 -1.985 1.655 1.00 0.00 N ATOM 127 CA LEU A 8 13.422 -2.893 0.970 1.00 0.00 C ATOM 128 C LEU A 8 14.604 -2.113 0.401 1.00 0.00 C ATOM 129 O LEU A 8 15.708 -2.648 0.268 1.00 0.00 O ATOM 130 CB LEU A 8 12.686 -3.628 -0.155 1.00 0.00 C ATOM 131 CG LEU A 8 11.646 -4.579 0.452 1.00 0.00 C ATOM 132 CD1 LEU A 8 10.234 -4.124 0.070 1.00 0.00 C ATOM 133 CD2 LEU A 8 11.885 -5.998 -0.076 1.00 0.00 C ATOM 0 HA LEU A 8 13.793 -3.627 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.198 -2.910 -0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.396 -4.188 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 8 11.743 -4.569 1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.502 -4.805 0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.062 -3.116 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.132 -4.127 -1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.147 -6.675 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.792 -6.003 -1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.886 -6.327 0.204 1.00 0.00 H new ATOM 145 N LEU A 9 14.364 -0.844 0.069 1.00 0.00 N ATOM 146 CA LEU A 9 15.409 0.014 -0.485 1.00 0.00 C ATOM 147 C LEU A 9 16.544 0.211 0.519 1.00 0.00 C ATOM 148 O LEU A 9 17.700 0.375 0.134 1.00 0.00 O ATOM 149 CB LEU A 9 14.818 1.382 -0.849 1.00 0.00 C ATOM 150 CG LEU A 9 14.114 1.307 -2.208 1.00 0.00 C ATOM 151 CD1 LEU A 9 13.082 2.435 -2.319 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.154 1.454 -3.315 1.00 0.00 C ATOM 0 H LEU A 9 13.457 -0.389 0.174 1.00 0.00 H new ATOM 0 HA LEU A 9 15.808 -0.470 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.111 1.697 -0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.609 2.131 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 9 13.605 0.348 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.584 2.378 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.344 2.332 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 9 13.584 3.398 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 9 14.662 1.402 -4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.658 2.415 -3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.886 0.650 -3.236 1.00 0.00 H new ATOM 164 N LYS A 10 16.210 0.201 1.805 1.00 0.00 N ATOM 165 CA LYS A 10 17.227 0.395 2.839 1.00 0.00 C ATOM 166 C LYS A 10 18.297 -0.675 2.724 1.00 0.00 C ATOM 167 O LYS A 10 19.481 -0.399 2.864 1.00 0.00 O ATOM 168 CB LYS A 10 16.607 0.319 4.241 1.00 0.00 C ATOM 169 CG LYS A 10 15.189 0.895 4.227 1.00 0.00 C ATOM 170 CD LYS A 10 14.939 1.685 5.511 1.00 0.00 C ATOM 171 CE LYS A 10 15.133 0.782 6.732 1.00 0.00 C ATOM 172 NZ LYS A 10 14.669 1.507 7.945 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.262 0.064 2.155 1.00 0.00 H new ATOM 0 HA LYS A 10 17.665 1.382 2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.583 -0.717 4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.224 0.872 4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.058 1.542 3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.460 0.090 4.137 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.622 2.533 5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.927 2.091 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.572 -0.144 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.183 0.508 6.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.796 0.902 8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.223 2.379 8.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.662 1.747 7.842 1.00 0.00 H new ATOM 186 N LYS A 11 17.874 -1.898 2.469 1.00 0.00 N ATOM 187 CA LYS A 11 18.814 -3.001 2.343 1.00 0.00 C ATOM 188 C LYS A 11 19.857 -2.675 1.275 1.00 0.00 C ATOM 189 O LYS A 11 21.024 -3.063 1.385 1.00 0.00 O ATOM 190 CB LYS A 11 18.058 -4.283 1.979 1.00 0.00 C ATOM 191 CG LYS A 11 17.288 -4.818 3.206 1.00 0.00 C ATOM 192 CD LYS A 11 16.450 -3.698 3.849 1.00 0.00 C ATOM 193 CE LYS A 11 15.579 -4.272 4.974 1.00 0.00 C ATOM 194 NZ LYS A 11 14.147 -4.254 4.561 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.895 -2.154 2.345 1.00 0.00 H new ATOM 0 HA LYS A 11 19.325 -3.152 3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.363 -4.084 1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.759 -5.038 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.638 -5.639 2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.990 -5.219 3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.107 -2.924 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.820 -3.226 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.889 -5.292 5.202 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.712 -3.687 5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.560 -4.644 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.855 -3.275 4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.026 -4.830 3.704 1.00 0.00 H new ATOM 208 N LEU A 12 19.430 -1.954 0.250 1.00 0.00 N ATOM 209 CA LEU A 12 20.322 -1.567 -0.838 1.00 0.00 C ATOM 210 C LEU A 12 21.294 -0.466 -0.408 1.00 0.00 C ATOM 211 O LEU A 12 22.410 -0.387 -0.920 1.00 0.00 O ATOM 212 CB LEU A 12 19.501 -1.070 -2.029 1.00 0.00 C ATOM 213 CG LEU A 12 18.373 -2.061 -2.332 1.00 0.00 C ATOM 214 CD1 LEU A 12 17.510 -1.525 -3.473 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.958 -3.409 -2.746 1.00 0.00 C ATOM 0 H LEU A 12 18.471 -1.623 0.146 1.00 0.00 H new ATOM 0 HA LEU A 12 20.901 -2.447 -1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 12 19.084 -0.087 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.143 -0.957 -2.903 1.00 0.00 H new ATOM 0 HG LEU A 12 17.766 -2.187 -1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.708 -2.232 -3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.080 -0.566 -3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 12 18.125 -1.394 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.148 -4.107 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.571 -3.281 -3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.573 -3.803 -1.937 1.00 0.00 H new ATOM 227 N ARG A 13 20.867 0.402 0.501 1.00 0.00 N ATOM 228 CA ARG A 13 21.727 1.503 0.927 1.00 0.00 C ATOM 229 C ARG A 13 23.002 0.993 1.591 1.00 0.00 C ATOM 230 O ARG A 13 24.071 1.576 1.416 1.00 0.00 O ATOM 231 CB ARG A 13 20.977 2.464 1.868 1.00 0.00 C ATOM 232 CG ARG A 13 20.819 1.849 3.263 1.00 0.00 C ATOM 233 CD ARG A 13 21.699 2.594 4.265 1.00 0.00 C ATOM 234 NE ARG A 13 21.752 1.861 5.525 1.00 0.00 N ATOM 235 CZ ARG A 13 22.684 2.126 6.438 1.00 0.00 C ATOM 236 NH1 ARG A 13 22.742 1.431 7.541 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 23.535 3.093 6.228 1.00 0.00 N ATOM 0 H ARG A 13 19.952 0.369 0.950 1.00 0.00 H new ATOM 0 HA ARG A 13 22.012 2.054 0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.520 3.406 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.995 2.693 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.776 1.899 3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.094 0.795 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.704 2.712 3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.304 3.596 4.434 1.00 0.00 H new ATOM 0 HE ARG A 13 21.063 1.132 5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.071 0.681 7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.458 1.638 8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.483 3.640 5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.252 3.302 6.923 1.00 0.00 H new ATOM 251 N LEU A 14 22.906 -0.092 2.346 1.00 0.00 N ATOM 252 CA LEU A 14 24.087 -0.632 3.008 1.00 0.00 C ATOM 253 C LEU A 14 25.142 -1.035 1.986 1.00 0.00 C ATOM 254 O LEU A 14 26.303 -1.233 2.336 1.00 0.00 O ATOM 255 CB LEU A 14 23.705 -1.841 3.863 1.00 0.00 C ATOM 256 CG LEU A 14 22.803 -1.385 5.014 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.337 -1.638 4.653 1.00 0.00 C ATOM 258 CD2 LEU A 14 23.162 -2.167 6.277 1.00 0.00 C ATOM 0 H LEU A 14 22.042 -0.608 2.514 1.00 0.00 H new ATOM 0 HA LEU A 14 24.504 0.144 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.189 -2.583 3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.602 -2.320 4.257 1.00 0.00 H new ATOM 0 HG LEU A 14 22.949 -0.319 5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.699 -1.312 5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.083 -1.080 3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.185 -2.703 4.475 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.522 -1.845 7.098 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.016 -3.232 6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.205 -1.982 6.535 1.00 0.00 H new ATOM 270 N LYS A 15 24.743 -1.142 0.725 1.00 0.00 N ATOM 271 CA LYS A 15 25.687 -1.509 -0.322 1.00 0.00 C ATOM 272 C LYS A 15 26.405 -0.273 -0.848 1.00 0.00 C ATOM 273 O LYS A 15 27.605 -0.310 -1.117 1.00 0.00 O ATOM 274 CB LYS A 15 24.956 -2.205 -1.477 1.00 0.00 C ATOM 275 CG LYS A 15 24.666 -3.665 -1.109 1.00 0.00 C ATOM 276 CD LYS A 15 23.366 -3.749 -0.298 1.00 0.00 C ATOM 277 CE LYS A 15 23.636 -4.412 1.058 1.00 0.00 C ATOM 278 NZ LYS A 15 24.599 -5.539 0.889 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.787 -0.983 0.406 1.00 0.00 H new ATOM 0 HA LYS A 15 26.420 -2.194 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 15 24.024 -1.684 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 15 25.564 -2.163 -2.381 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.581 -4.267 -2.013 1.00 0.00 H new ATOM 0 HG3 LYS A 15 25.494 -4.075 -0.530 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.956 -2.750 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.620 -4.321 -0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 15 24.039 -3.679 1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.703 -4.780 1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.432 -6.252 1.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 24.465 -5.972 -0.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 25.572 -5.179 0.968 1.00 0.00 H new ATOM 292 N ILE A 16 25.666 0.816 -0.998 1.00 0.00 N ATOM 293 CA ILE A 16 26.248 2.043 -1.504 1.00 0.00 C ATOM 294 C ILE A 16 26.770 2.899 -0.355 1.00 0.00 C ATOM 295 O ILE A 16 27.675 3.710 -0.534 1.00 0.00 O ATOM 296 CB ILE A 16 25.210 2.794 -2.365 1.00 0.00 C ATOM 297 CG1 ILE A 16 24.834 4.162 -1.756 1.00 0.00 C ATOM 298 CG2 ILE A 16 23.944 1.941 -2.524 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.757 3.990 -0.677 1.00 0.00 C ATOM 0 H ILE A 16 24.672 0.872 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 16 27.102 1.808 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 16 25.665 2.973 -3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 16 25.719 4.630 -1.324 1.00 0.00 H new ATOM 0 HG13 ILE A 16 24.470 4.828 -2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 16 23.217 2.479 -3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 16 24.199 0.999 -3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 16 23.516 1.739 -1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 16 23.503 4.964 -0.258 1.00 0.00 H new ATOM 0 HD12 ILE A 16 22.867 3.542 -1.119 1.00 0.00 H new ATOM 0 HD13 ILE A 16 24.134 3.342 0.114 1.00 0.00 H new ATOM 311 N ALA A 17 26.198 2.712 0.825 1.00 0.00 N ATOM 312 CA ALA A 17 26.617 3.480 1.995 1.00 0.00 C ATOM 313 C ALA A 17 27.871 2.888 2.621 1.00 0.00 C ATOM 314 O ALA A 17 28.438 3.462 3.554 1.00 0.00 O ATOM 315 CB ALA A 17 25.496 3.517 3.037 1.00 0.00 C ATOM 0 H ALA A 17 25.449 2.042 1.001 1.00 0.00 H new ATOM 0 HA ALA A 17 26.839 4.494 1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.823 4.093 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.612 3.984 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.254 2.501 3.347 1.00 0.00 H new ATOM 321 N PHE A 18 28.304 1.743 2.114 1.00 0.00 N ATOM 322 CA PHE A 18 29.494 1.087 2.645 1.00 0.00 C ATOM 323 C PHE A 18 30.758 1.770 2.136 1.00 0.00 C ATOM 324 O PHE A 18 31.874 1.298 2.375 1.00 0.00 O ATOM 325 CB PHE A 18 29.494 -0.391 2.239 1.00 0.00 C ATOM 326 CG PHE A 18 30.526 -1.152 3.051 1.00 0.00 C ATOM 327 CD1 PHE A 18 30.551 -1.016 4.445 1.00 0.00 C ATOM 328 CD2 PHE A 18 31.448 -1.992 2.415 1.00 0.00 C ATOM 329 CE1 PHE A 18 31.495 -1.722 5.202 1.00 0.00 C ATOM 330 CE2 PHE A 18 32.392 -2.697 3.175 1.00 0.00 C ATOM 331 CZ PHE A 18 32.416 -2.561 4.569 1.00 0.00 C ATOM 0 H PHE A 18 27.855 1.251 1.342 1.00 0.00 H new ATOM 0 HA PHE A 18 29.479 1.162 3.732 1.00 0.00 H new ATOM 0 HB2 PHE A 18 28.505 -0.820 2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.715 -0.485 1.176 1.00 0.00 H new ATOM 0 HD1 PHE A 18 29.842 -0.366 4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 18 31.432 -2.097 1.340 1.00 0.00 H new ATOM 0 HE1 PHE A 18 31.511 -1.618 6.277 1.00 0.00 H new ATOM 0 HE2 PHE A 18 33.102 -3.346 2.685 1.00 0.00 H new ATOM 0 HZ PHE A 18 33.145 -3.103 5.153 1.00 0.00 H new