USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 11 SER OG : rot 180:sc= 0.00142 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -5.44! C(o=-5.4!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 36.758 2.745 11.709 1.00 0.00 N ATOM 150 CA PHE A 10 35.480 3.178 12.331 1.00 0.00 C ATOM 151 C PHE A 10 34.302 2.841 11.414 1.00 0.00 C ATOM 152 O PHE A 10 33.209 2.566 11.868 1.00 0.00 O ATOM 153 CB PHE A 10 35.549 4.689 12.540 1.00 0.00 C ATOM 154 CG PHE A 10 34.383 5.138 13.381 1.00 0.00 C ATOM 155 CD1 PHE A 10 34.409 4.946 14.766 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.281 5.752 12.778 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.330 5.368 15.551 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.200 6.173 13.561 1.00 0.00 C ATOM 159 CZ PHE A 10 32.225 5.983 14.949 1.00 0.00 C ATOM 0 HA PHE A 10 35.334 2.663 13.280 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.486 4.956 13.028 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.534 5.200 11.577 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.262 4.472 15.230 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.264 5.901 11.709 1.00 0.00 H new ATOM 0 HE1 PHE A 10 33.349 5.219 16.621 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.347 6.644 13.096 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.393 6.311 15.554 1.00 0.00 H new ATOM 169 N SER A 11 34.516 2.851 10.127 1.00 0.00 N ATOM 170 CA SER A 11 33.406 2.522 9.189 1.00 0.00 C ATOM 171 C SER A 11 32.912 1.108 9.488 1.00 0.00 C ATOM 172 O SER A 11 31.728 0.868 9.615 1.00 0.00 O ATOM 173 CB SER A 11 33.911 2.599 7.748 1.00 0.00 C ATOM 174 OG SER A 11 34.642 3.806 7.572 1.00 0.00 O ATOM 0 H SER A 11 35.409 3.072 9.685 1.00 0.00 H new ATOM 0 HA SER A 11 32.590 3.233 9.316 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.545 1.740 7.526 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.072 2.564 7.054 1.00 0.00 H new ATOM 0 HG SER A 11 34.969 3.859 6.650 1.00 0.00 H new ATOM 180 N ALA A 12 33.813 0.173 9.630 1.00 0.00 N ATOM 181 CA ALA A 12 33.396 -1.218 9.954 1.00 0.00 C ATOM 182 C ALA A 12 33.243 -1.314 11.459 1.00 0.00 C ATOM 183 O ALA A 12 32.419 -2.044 11.965 1.00 0.00 O ATOM 184 CB ALA A 12 34.456 -2.215 9.499 1.00 0.00 C ATOM 0 H ALA A 12 34.819 0.314 9.535 1.00 0.00 H new ATOM 0 HA ALA A 12 32.461 -1.451 9.444 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.133 -3.227 9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.596 -2.130 8.421 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.397 -2.002 10.005 1.00 0.00 H new ATOM 190 N GLY A 13 34.029 -0.565 12.184 1.00 0.00 N ATOM 191 CA GLY A 13 33.919 -0.594 13.665 1.00 0.00 C ATOM 192 C GLY A 13 32.451 -0.442 14.034 1.00 0.00 C ATOM 193 O GLY A 13 31.937 -1.145 14.873 1.00 0.00 O ATOM 0 H GLY A 13 34.741 0.064 11.813 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.315 -1.531 14.058 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.507 0.211 14.106 1.00 0.00 H new ATOM 197 N LYS A 14 31.769 0.456 13.374 1.00 0.00 N ATOM 198 CA LYS A 14 30.315 0.651 13.651 1.00 0.00 C ATOM 199 C LYS A 14 29.612 -0.703 13.545 1.00 0.00 C ATOM 200 O LYS A 14 28.895 -1.120 14.434 1.00 0.00 O ATOM 201 CB LYS A 14 29.728 1.609 12.615 1.00 0.00 C ATOM 202 CG LYS A 14 30.192 3.038 12.918 1.00 0.00 C ATOM 203 CD LYS A 14 29.999 3.912 11.677 1.00 0.00 C ATOM 204 CE LYS A 14 28.518 3.943 11.295 1.00 0.00 C ATOM 205 NZ LYS A 14 28.276 5.059 10.338 1.00 0.00 N ATOM 0 H LYS A 14 32.157 1.065 12.653 1.00 0.00 H new ATOM 0 HA LYS A 14 30.176 1.067 14.649 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.045 1.317 11.614 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.639 1.558 12.632 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.625 3.446 13.755 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.241 3.036 13.215 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.355 4.923 11.873 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.590 3.521 10.849 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.228 2.994 10.845 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.904 4.074 12.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.269 5.081 10.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.538 5.961 10.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.851 4.915 9.484 1.00 0.00 H new ATOM 219 N ALA A 15 29.827 -1.396 12.460 1.00 0.00 N ATOM 220 CA ALA A 15 29.196 -2.735 12.274 1.00 0.00 C ATOM 221 C ALA A 15 29.624 -3.653 13.404 1.00 0.00 C ATOM 222 O ALA A 15 28.845 -4.436 13.914 1.00 0.00 O ATOM 223 CB ALA A 15 29.667 -3.350 10.962 1.00 0.00 C ATOM 0 H ALA A 15 30.418 -1.089 11.687 1.00 0.00 H new ATOM 0 HA ALA A 15 28.113 -2.616 12.265 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.203 -4.328 10.831 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.384 -2.701 10.134 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.751 -3.462 10.981 1.00 0.00 H new ATOM 229 N ILE A 16 30.858 -3.576 13.813 1.00 0.00 N ATOM 230 CA ILE A 16 31.294 -4.464 14.915 1.00 0.00 C ATOM 231 C ILE A 16 30.737 -3.877 16.207 1.00 0.00 C ATOM 232 O ILE A 16 30.479 -4.577 17.171 1.00 0.00 O ATOM 233 CB ILE A 16 32.831 -4.526 14.975 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.375 -5.394 13.823 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.271 -5.136 16.314 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.412 -4.591 12.520 1.00 0.00 C ATOM 0 H ILE A 16 31.569 -2.948 13.438 1.00 0.00 H new ATOM 0 HA ILE A 16 30.930 -5.480 14.762 1.00 0.00 H new ATOM 0 HB ILE A 16 33.226 -3.514 14.881 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.376 -5.748 14.068 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.747 -6.276 13.696 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.359 -5.179 16.354 1.00 0.00 H new ATOM 0 HG22 ILE A 16 32.902 -4.520 17.134 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.865 -6.143 16.406 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.799 -5.218 11.717 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.405 -4.259 12.268 1.00 0.00 H new ATOM 0 HD13 ILE A 16 34.059 -3.723 12.646 1.00 0.00 H new ATOM 248 N HIS A 17 30.512 -2.596 16.214 1.00 0.00 N ATOM 249 CA HIS A 17 29.934 -1.962 17.425 1.00 0.00 C ATOM 250 C HIS A 17 28.465 -2.389 17.510 1.00 0.00 C ATOM 251 O HIS A 17 27.794 -2.157 18.492 1.00 0.00 O ATOM 252 CB HIS A 17 30.082 -0.421 17.346 1.00 0.00 C ATOM 253 CG HIS A 17 28.738 0.248 17.225 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.181 0.589 16.001 1.00 0.00 N ATOM 255 CD2 HIS A 17 27.819 0.609 18.172 1.00 0.00 C ATOM 256 CE1 HIS A 17 26.974 1.128 16.244 1.00 0.00 C ATOM 257 NE2 HIS A 17 26.709 1.165 17.551 1.00 0.00 N ATOM 0 H HIS A 17 30.703 -1.963 15.437 1.00 0.00 H new ATOM 0 HA HIS A 17 30.459 -2.282 18.325 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.594 -0.056 18.236 1.00 0.00 H new ATOM 0 HB3 HIS A 17 30.702 -0.156 16.490 1.00 0.00 H new ATOM 0 HD1 HIS A 17 28.609 0.455 15.085 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.939 0.481 19.238 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.303 1.486 15.477 1.00 0.00 H new ATOM 266 N ARG A 18 27.973 -3.032 16.487 1.00 0.00 N ATOM 267 CA ARG A 18 26.561 -3.511 16.508 1.00 0.00 C ATOM 268 C ARG A 18 26.569 -4.950 16.990 1.00 0.00 C ATOM 269 O ARG A 18 25.651 -5.409 17.636 1.00 0.00 O ATOM 270 CB ARG A 18 25.953 -3.425 15.113 1.00 0.00 C ATOM 271 CG ARG A 18 25.666 -1.957 14.795 1.00 0.00 C ATOM 272 CD ARG A 18 25.248 -1.803 13.322 1.00 0.00 C ATOM 273 NE ARG A 18 24.640 -3.074 12.838 1.00 0.00 N ATOM 274 CZ ARG A 18 24.188 -3.161 11.617 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.657 -4.276 11.196 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.269 -2.133 10.816 1.00 0.00 N ATOM 0 H ARG A 18 28.490 -3.247 15.634 1.00 0.00 H new ATOM 0 HA ARG A 18 25.960 -2.891 17.173 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.637 -3.845 14.376 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.034 -4.009 15.064 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.875 -1.585 15.446 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.552 -1.354 14.994 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.535 -0.985 13.220 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.115 -1.548 12.713 1.00 0.00 H new ATOM 0 HE ARG A 18 24.577 -3.878 13.462 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.595 -5.079 11.821 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.304 -4.344 10.242 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.686 -1.262 11.145 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.916 -2.201 9.862 1.00 0.00 H new ATOM 290 N LEU A 19 27.624 -5.658 16.708 1.00 0.00 N ATOM 291 CA LEU A 19 27.721 -7.060 17.182 1.00 0.00 C ATOM 292 C LEU A 19 27.639 -7.027 18.713 1.00 0.00 C ATOM 293 O LEU A 19 26.998 -7.850 19.338 1.00 0.00 O ATOM 294 CB LEU A 19 29.065 -7.648 16.690 1.00 0.00 C ATOM 295 CG LEU A 19 29.608 -8.744 17.626 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.627 -9.920 17.695 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.944 -9.245 17.075 1.00 0.00 C ATOM 0 H LEU A 19 28.423 -5.324 16.169 1.00 0.00 H new ATOM 0 HA LEU A 19 26.918 -7.688 16.796 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.932 -8.062 15.690 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.800 -6.847 16.609 1.00 0.00 H new ATOM 0 HG LEU A 19 29.737 -8.329 18.626 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.024 -10.687 18.360 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.667 -9.571 18.076 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.491 -10.339 16.698 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.339 -10.022 17.729 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.795 -9.654 16.075 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.651 -8.417 17.027 1.00 0.00 H new ATOM 309 N ILE A 20 28.277 -6.063 19.318 1.00 0.00 N ATOM 310 CA ILE A 20 28.233 -5.959 20.813 1.00 0.00 C ATOM 311 C ILE A 20 26.803 -5.600 21.219 1.00 0.00 C ATOM 312 O ILE A 20 26.215 -6.222 22.080 1.00 0.00 O ATOM 313 CB ILE A 20 29.263 -4.889 21.309 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.600 -3.807 22.195 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.887 -4.207 20.101 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.657 -2.829 22.709 1.00 0.00 C ATOM 0 H ILE A 20 28.826 -5.343 18.848 1.00 0.00 H new ATOM 0 HA ILE A 20 28.510 -6.906 21.276 1.00 0.00 H new ATOM 0 HB ILE A 20 30.014 -5.405 21.907 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.844 -3.270 21.622 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.089 -4.277 23.035 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.606 -3.460 20.436 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.395 -4.950 19.486 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.107 -3.722 19.514 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.180 -2.072 23.331 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.397 -3.370 23.299 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.148 -2.347 21.864 1.00 0.00 H new ATOM 328 N ARG A 21 26.245 -4.598 20.604 1.00 0.00 N ATOM 329 CA ARG A 21 24.862 -4.198 20.956 1.00 0.00 C ATOM 330 C ARG A 21 23.960 -5.418 20.825 1.00 0.00 C ATOM 331 O ARG A 21 23.098 -5.664 21.643 1.00 0.00 O ATOM 332 CB ARG A 21 24.392 -3.091 20.018 1.00 0.00 C ATOM 333 CG ARG A 21 25.203 -1.829 20.306 1.00 0.00 C ATOM 334 CD ARG A 21 24.845 -0.746 19.294 1.00 0.00 C ATOM 335 NE ARG A 21 23.397 -0.412 19.418 1.00 0.00 N ATOM 336 CZ ARG A 21 22.955 0.758 19.039 1.00 0.00 C ATOM 337 NH1 ARG A 21 21.686 1.044 19.154 1.00 0.00 N ATOM 338 NH2 ARG A 21 23.780 1.641 18.547 1.00 0.00 N ATOM 0 H ARG A 21 26.688 -4.041 19.874 1.00 0.00 H new ATOM 0 HA ARG A 21 24.826 -3.822 21.978 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.522 -3.395 18.979 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.329 -2.899 20.163 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.999 -1.477 21.317 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.269 -2.050 20.254 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.451 0.143 19.467 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.065 -1.090 18.283 1.00 0.00 H new ATOM 0 HE ARG A 21 22.748 -1.100 19.800 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.041 0.354 19.539 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.340 1.957 18.858 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.771 1.419 18.458 1.00 0.00 H new ATOM 0 HH22 ARG A 21 23.434 2.554 18.252 1.00 0.00 H new ATOM 352 N ARG A 22 24.177 -6.200 19.813 1.00 0.00 N ATOM 353 CA ARG A 22 23.358 -7.425 19.645 1.00 0.00 C ATOM 354 C ARG A 22 23.750 -8.399 20.753 1.00 0.00 C ATOM 355 O ARG A 22 23.052 -9.349 21.045 1.00 0.00 O ATOM 356 CB ARG A 22 23.638 -8.052 18.280 1.00 0.00 C ATOM 357 CG ARG A 22 22.934 -7.235 17.197 1.00 0.00 C ATOM 358 CD ARG A 22 23.194 -7.868 15.831 1.00 0.00 C ATOM 359 NE ARG A 22 22.856 -9.318 15.880 1.00 0.00 N ATOM 360 CZ ARG A 22 23.085 -10.078 14.845 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.785 -11.347 14.889 1.00 0.00 N ATOM 362 NH2 ARG A 22 23.613 -9.568 13.765 1.00 0.00 N ATOM 0 H ARG A 22 24.885 -6.045 19.095 1.00 0.00 H new ATOM 0 HA ARG A 22 22.296 -7.187 19.703 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.711 -8.079 18.092 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.285 -9.083 18.261 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.863 -7.197 17.394 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.297 -6.207 17.208 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.595 -7.370 15.068 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.239 -7.737 15.551 1.00 0.00 H new ATOM 0 HE ARG A 22 22.445 -9.717 16.724 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.372 -11.744 15.733 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.964 -11.942 14.080 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.846 -8.576 13.731 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.792 -10.162 12.955 1.00 0.00 H new ATOM 376 N ARG A 23 24.878 -8.154 21.376 1.00 0.00 N ATOM 377 CA ARG A 23 25.355 -9.043 22.478 1.00 0.00 C ATOM 378 C ARG A 23 25.100 -8.375 23.834 1.00 0.00 C ATOM 379 O ARG A 23 25.858 -8.555 24.764 1.00 0.00 O ATOM 380 CB ARG A 23 26.864 -9.284 22.319 1.00 0.00 C ATOM 381 CG ARG A 23 27.293 -10.522 23.140 1.00 0.00 C ATOM 382 CD ARG A 23 27.229 -11.782 22.270 1.00 0.00 C ATOM 383 NE ARG A 23 27.148 -12.986 23.143 1.00 0.00 N ATOM 384 CZ ARG A 23 27.294 -14.177 22.628 1.00 0.00 C ATOM 385 NH1 ARG A 23 27.220 -15.231 23.391 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.515 -14.311 21.349 1.00 0.00 N ATOM 0 H ARG A 23 25.493 -7.368 21.165 1.00 0.00 H new ATOM 0 HA ARG A 23 24.817 -9.990 22.431 1.00 0.00 H new ATOM 0 HB2 ARG A 23 27.108 -9.433 21.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.418 -8.407 22.653 1.00 0.00 H new ATOM 0 HG2 ARG A 23 28.306 -10.383 23.518 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.642 -10.636 24.007 1.00 0.00 H new ATOM 0 HD2 ARG A 23 26.361 -11.738 21.612 1.00 0.00 H new ATOM 0 HD3 ARG A 23 28.111 -11.841 21.632 1.00 0.00 H new ATOM 0 HE ARG A 23 26.978 -12.880 24.143 1.00 0.00 H new ATOM 0 HH11 ARG A 23 27.048 -15.126 24.391 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.334 -16.161 22.988 1.00 0.00 H new ATOM 0 HH21 ARG A 23 27.574 -13.486 20.752 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.629 -15.241 20.946 1.00 0.00 H new