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= -0.533 USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.35 (180deg=-1.07) USER MOD Single : A 17 HIS : no HD1:sc= -5.81! C(o=-5.8!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 36.900 2.601 11.860 1.00 0.00 N ATOM 150 CA PHE A 10 35.628 2.988 12.516 1.00 0.00 C ATOM 151 C PHE A 10 34.454 2.742 11.562 1.00 0.00 C ATOM 152 O PHE A 10 33.331 2.545 11.984 1.00 0.00 O ATOM 153 CB PHE A 10 35.706 4.474 12.868 1.00 0.00 C ATOM 154 CG PHE A 10 34.625 4.818 13.861 1.00 0.00 C ATOM 155 CD1 PHE A 10 33.500 5.541 13.452 1.00 0.00 C ATOM 156 CD2 PHE A 10 34.754 4.416 15.195 1.00 0.00 C ATOM 157 CE1 PHE A 10 32.498 5.860 14.376 1.00 0.00 C ATOM 158 CE2 PHE A 10 33.752 4.734 16.121 1.00 0.00 C ATOM 159 CZ PHE A 10 32.625 5.457 15.712 1.00 0.00 C ATOM 0 HA PHE A 10 35.474 2.394 13.417 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.685 4.708 13.286 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.592 5.077 11.968 1.00 0.00 H new ATOM 0 HD1 PHE A 10 33.404 5.853 12.423 1.00 0.00 H new ATOM 0 HD2 PHE A 10 35.625 3.861 15.510 1.00 0.00 H new ATOM 0 HE1 PHE A 10 31.628 6.416 14.059 1.00 0.00 H new ATOM 0 HE2 PHE A 10 33.849 4.421 17.150 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.854 5.704 16.426 1.00 0.00 H new ATOM 169 N SER A 11 34.702 2.747 10.279 1.00 0.00 N ATOM 170 CA SER A 11 33.595 2.507 9.310 1.00 0.00 C ATOM 171 C SER A 11 32.988 1.133 9.578 1.00 0.00 C ATOM 172 O SER A 11 31.804 1.000 9.813 1.00 0.00 O ATOM 173 CB SER A 11 34.140 2.560 7.881 1.00 0.00 C ATOM 174 OG SER A 11 34.906 1.389 7.628 1.00 0.00 O ATOM 0 H SER A 11 35.619 2.906 9.862 1.00 0.00 H new ATOM 0 HA SER A 11 32.831 3.275 9.428 1.00 0.00 H new ATOM 0 HB2 SER A 11 33.318 2.632 7.168 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.757 3.448 7.747 1.00 0.00 H new ATOM 0 HG SER A 11 35.256 1.418 6.713 1.00 0.00 H new ATOM 180 N ALA A 12 33.795 0.107 9.573 1.00 0.00 N ATOM 181 CA ALA A 12 33.267 -1.253 9.859 1.00 0.00 C ATOM 182 C ALA A 12 33.210 -1.409 11.366 1.00 0.00 C ATOM 183 O ALA A 12 32.391 -2.126 11.899 1.00 0.00 O ATOM 184 CB ALA A 12 34.193 -2.319 9.279 1.00 0.00 C ATOM 0 H ALA A 12 34.796 0.154 9.383 1.00 0.00 H new ATOM 0 HA ALA A 12 32.281 -1.374 9.409 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.791 -3.308 9.498 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.267 -2.188 8.199 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.183 -2.223 9.725 1.00 0.00 H new ATOM 190 N GLY A 13 34.071 -0.719 12.062 1.00 0.00 N ATOM 191 CA GLY A 13 34.060 -0.802 13.544 1.00 0.00 C ATOM 192 C GLY A 13 32.632 -0.579 14.019 1.00 0.00 C ATOM 193 O GLY A 13 32.143 -1.270 14.883 1.00 0.00 O ATOM 0 H GLY A 13 34.780 -0.102 11.666 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.423 -1.776 13.873 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.725 -0.052 13.972 1.00 0.00 H new ATOM 197 N LYS A 14 31.954 0.367 13.427 1.00 0.00 N ATOM 198 CA LYS A 14 30.539 0.629 13.822 1.00 0.00 C ATOM 199 C LYS A 14 29.749 -0.673 13.674 1.00 0.00 C ATOM 200 O LYS A 14 29.041 -1.092 14.566 1.00 0.00 O ATOM 201 CB LYS A 14 29.940 1.699 12.904 1.00 0.00 C ATOM 202 CG LYS A 14 30.462 3.079 13.317 1.00 0.00 C ATOM 203 CD LYS A 14 30.220 4.078 12.182 1.00 0.00 C ATOM 204 CE LYS A 14 28.724 4.155 11.869 1.00 0.00 C ATOM 205 NZ LYS A 14 27.952 4.244 13.140 1.00 0.00 N ATOM 0 H LYS A 14 32.317 0.969 12.688 1.00 0.00 H new ATOM 0 HA LYS A 14 30.495 0.981 14.853 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.206 1.494 11.867 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.852 1.677 12.964 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.958 3.414 14.224 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.526 3.023 13.546 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.593 5.062 12.466 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.772 3.773 11.293 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.517 5.024 11.244 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.414 3.276 11.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.031 4.691 12.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 27.803 3.289 13.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.483 4.814 13.829 1.00 0.00 H new ATOM 219 N ALA A 15 29.888 -1.318 12.549 1.00 0.00 N ATOM 220 CA ALA A 15 29.174 -2.606 12.317 1.00 0.00 C ATOM 221 C ALA A 15 29.582 -3.607 13.384 1.00 0.00 C ATOM 222 O ALA A 15 28.774 -4.370 13.877 1.00 0.00 O ATOM 223 CB ALA A 15 29.572 -3.175 10.963 1.00 0.00 C ATOM 0 H ALA A 15 30.471 -1.005 11.773 1.00 0.00 H new ATOM 0 HA ALA A 15 28.099 -2.426 12.351 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.049 -4.116 10.796 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.305 -2.467 10.178 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.648 -3.349 10.944 1.00 0.00 H new ATOM 229 N ILE A 16 30.830 -3.616 13.751 1.00 0.00 N ATOM 230 CA ILE A 16 31.262 -4.581 14.789 1.00 0.00 C ATOM 231 C ILE A 16 30.780 -4.037 16.129 1.00 0.00 C ATOM 232 O ILE A 16 30.484 -4.775 17.051 1.00 0.00 O ATOM 233 CB ILE A 16 32.802 -4.707 14.770 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.232 -5.710 13.693 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.325 -5.195 16.130 1.00 0.00 C ATOM 236 CD1 ILE A 16 32.985 -5.123 12.303 1.00 0.00 C ATOM 0 H ILE A 16 31.559 -3.005 13.382 1.00 0.00 H new ATOM 0 HA ILE A 16 30.846 -5.573 14.611 1.00 0.00 H new ATOM 0 HB ILE A 16 33.218 -3.723 14.554 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.288 -5.953 13.812 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.676 -6.640 13.808 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.411 -5.277 16.094 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.040 -4.484 16.906 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.895 -6.171 16.356 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.293 -5.842 11.544 1.00 0.00 H new ATOM 0 HD12 ILE A 16 31.924 -4.903 12.184 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.561 -4.205 12.188 1.00 0.00 H new ATOM 248 N HIS A 17 30.665 -2.746 16.225 1.00 0.00 N ATOM 249 CA HIS A 17 30.167 -2.150 17.490 1.00 0.00 C ATOM 250 C HIS A 17 28.671 -2.462 17.594 1.00 0.00 C ATOM 251 O HIS A 17 28.050 -2.251 18.614 1.00 0.00 O ATOM 252 CB HIS A 17 30.437 -0.623 17.506 1.00 0.00 C ATOM 253 CG HIS A 17 29.149 0.155 17.476 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.573 0.599 16.296 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.302 0.541 18.479 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.428 1.223 16.614 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.217 1.218 17.932 1.00 0.00 N ATOM 0 H HIS A 17 30.893 -2.080 15.486 1.00 0.00 H new ATOM 0 HA HIS A 17 30.686 -2.572 18.350 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.004 -0.360 18.399 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.051 -0.350 16.647 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.452 0.350 19.531 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.761 1.673 15.894 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.427 1.625 18.432 1.00 0.00 H new ATOM 266 N ARG A 18 28.097 -2.977 16.546 1.00 0.00 N ATOM 267 CA ARG A 18 26.650 -3.333 16.581 1.00 0.00 C ATOM 268 C ARG A 18 26.542 -4.802 16.960 1.00 0.00 C ATOM 269 O ARG A 18 25.593 -5.230 17.584 1.00 0.00 O ATOM 270 CB ARG A 18 26.021 -3.090 15.213 1.00 0.00 C ATOM 271 CG ARG A 18 25.843 -1.584 15.022 1.00 0.00 C ATOM 272 CD ARG A 18 25.392 -1.281 13.589 1.00 0.00 C ATOM 273 NE ARG A 18 24.526 -2.386 13.093 1.00 0.00 N ATOM 274 CZ ARG A 18 23.948 -2.290 11.927 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.184 -3.256 11.498 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.134 -1.229 11.190 1.00 0.00 N ATOM 0 H ARG A 18 28.568 -3.168 15.662 1.00 0.00 H new ATOM 0 HA ARG A 18 26.122 -2.717 17.309 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.655 -3.499 14.426 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.059 -3.597 15.143 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.106 -1.205 15.730 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.781 -1.070 15.232 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.847 -0.338 13.561 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.260 -1.167 12.940 1.00 0.00 H new ATOM 0 HE ARG A 18 24.384 -3.219 13.665 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.039 -4.085 12.074 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.732 -3.182 10.587 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.732 -0.474 11.525 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.682 -1.155 10.279 1.00 0.00 H new ATOM 290 N LEU A 19 27.533 -5.570 16.613 1.00 0.00 N ATOM 291 CA LEU A 19 27.522 -7.005 16.981 1.00 0.00 C ATOM 292 C LEU A 19 27.491 -7.086 18.512 1.00 0.00 C ATOM 293 O LEU A 19 26.806 -7.902 19.096 1.00 0.00 O ATOM 294 CB LEU A 19 28.793 -7.666 16.395 1.00 0.00 C ATOM 295 CG LEU A 19 29.260 -8.879 17.221 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.178 -9.965 17.230 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.528 -9.452 16.584 1.00 0.00 C ATOM 0 H LEU A 19 28.352 -5.262 16.089 1.00 0.00 H new ATOM 0 HA LEU A 19 26.654 -7.530 16.582 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.595 -7.982 15.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.595 -6.929 16.352 1.00 0.00 H new ATOM 0 HG LEU A 19 29.455 -8.560 18.245 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.522 -10.816 17.818 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.265 -9.565 17.671 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.977 -10.287 16.208 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.868 -10.312 17.161 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.313 -9.763 15.562 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.307 -8.690 16.575 1.00 0.00 H new ATOM 309 N ILE A 20 28.225 -6.225 19.162 1.00 0.00 N ATOM 310 CA ILE A 20 28.240 -6.230 20.661 1.00 0.00 C ATOM 311 C ILE A 20 26.860 -5.788 21.149 1.00 0.00 C ATOM 312 O ILE A 20 26.258 -6.409 22.003 1.00 0.00 O ATOM 313 CB ILE A 20 29.369 -5.283 21.193 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.824 -4.219 22.178 1.00 0.00 C ATOM 315 CG2 ILE A 20 30.007 -4.564 20.013 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.970 -3.357 22.708 1.00 0.00 C ATOM 0 H ILE A 20 28.816 -5.518 18.725 1.00 0.00 H new ATOM 0 HA ILE A 20 28.454 -7.229 21.041 1.00 0.00 H new ATOM 0 HB ILE A 20 30.094 -5.899 21.725 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.088 -3.591 21.676 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.313 -4.708 23.007 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.795 -3.902 20.373 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.434 -5.297 19.328 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.250 -3.978 19.492 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.576 -2.612 23.399 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.690 -3.989 23.227 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.462 -2.854 21.876 1.00 0.00 H new ATOM 328 N ARG A 21 26.360 -4.714 20.611 1.00 0.00 N ATOM 329 CA ARG A 21 25.028 -4.228 21.041 1.00 0.00 C ATOM 330 C ARG A 21 24.025 -5.356 20.867 1.00 0.00 C ATOM 331 O ARG A 21 23.181 -5.593 21.709 1.00 0.00 O ATOM 332 CB ARG A 21 24.623 -3.026 20.191 1.00 0.00 C ATOM 333 CG ARG A 21 25.540 -1.851 20.529 1.00 0.00 C ATOM 334 CD ARG A 21 25.239 -0.679 19.603 1.00 0.00 C ATOM 335 NE ARG A 21 23.970 -0.031 20.031 1.00 0.00 N ATOM 336 CZ ARG A 21 23.966 0.791 21.045 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.856 1.367 21.415 1.00 0.00 N ATOM 338 NH2 ARG A 21 25.073 1.032 21.692 1.00 0.00 N ATOM 0 H ARG A 21 26.818 -4.153 19.892 1.00 0.00 H new ATOM 0 HA ARG A 21 25.057 -3.920 22.086 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.698 -3.271 19.131 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.583 -2.761 20.384 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.396 -1.552 21.567 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.583 -2.150 20.425 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.057 0.041 19.631 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.155 -1.026 18.573 1.00 0.00 H new ATOM 0 HE ARG A 21 23.103 -0.229 19.532 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.990 1.175 20.912 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.854 2.009 22.208 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.940 0.578 21.405 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.071 1.674 22.484 1.00 0.00 H new ATOM 352 N ARG A 22 24.132 -6.074 19.790 1.00 0.00 N ATOM 353 CA ARG A 22 23.208 -7.214 19.568 1.00 0.00 C ATOM 354 C ARG A 22 23.528 -8.280 20.612 1.00 0.00 C ATOM 355 O ARG A 22 22.727 -9.144 20.909 1.00 0.00 O ATOM 356 CB ARG A 22 23.414 -7.783 18.161 1.00 0.00 C ATOM 357 CG ARG A 22 22.694 -6.894 17.144 1.00 0.00 C ATOM 358 CD ARG A 22 23.112 -7.292 15.729 1.00 0.00 C ATOM 359 NE ARG A 22 22.999 -8.769 15.574 1.00 0.00 N ATOM 360 CZ ARG A 22 23.631 -9.373 14.606 1.00 0.00 C ATOM 361 NH1 ARG A 22 23.533 -10.667 14.468 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.364 -8.683 13.775 1.00 0.00 N ATOM 0 H ARG A 22 24.820 -5.921 19.053 1.00 0.00 H new ATOM 0 HA ARG A 22 22.171 -6.890 19.659 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.478 -7.833 17.929 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.028 -8.801 18.108 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.615 -6.995 17.257 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.937 -5.847 17.325 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.480 -6.790 14.997 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.137 -6.973 15.538 1.00 0.00 H new ATOM 0 HE ARG A 22 22.428 -9.308 16.225 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.962 -11.207 15.118 1.00 0.00 H new ATOM 0 HH12 ARG A 22 24.028 -11.138 13.711 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.442 -7.672 13.883 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.858 -9.155 13.018 1.00 0.00 H new ATOM 376 N ARG A 23 24.704 -8.207 21.181 1.00 0.00 N ATOM 377 CA ARG A 23 25.107 -9.192 22.224 1.00 0.00 C ATOM 378 C ARG A 23 24.812 -8.598 23.605 1.00 0.00 C ATOM 379 O ARG A 23 25.475 -8.900 24.575 1.00 0.00 O ATOM 380 CB ARG A 23 26.610 -9.481 22.108 1.00 0.00 C ATOM 381 CG ARG A 23 26.966 -10.766 22.889 1.00 0.00 C ATOM 382 CD ARG A 23 26.866 -11.990 21.974 1.00 0.00 C ATOM 383 NE ARG A 23 26.916 -13.228 22.800 1.00 0.00 N ATOM 384 CZ ARG A 23 26.782 -14.396 22.235 1.00 0.00 C ATOM 385 NH1 ARG A 23 26.826 -15.481 22.961 1.00 0.00 N ATOM 386 NH2 ARG A 23 26.601 -14.480 20.947 1.00 0.00 N ATOM 0 H ARG A 23 25.407 -7.500 20.964 1.00 0.00 H new ATOM 0 HA ARG A 23 24.551 -10.119 22.088 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.886 -9.595 21.060 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.181 -8.639 22.499 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.976 -10.687 23.292 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.292 -10.882 23.738 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.938 -11.957 21.404 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.683 -11.987 21.253 1.00 0.00 H new ATOM 0 HE ARG A 23 27.055 -13.163 23.808 1.00 0.00 H new ATOM 0 HH11 ARG A 23 26.965 -15.415 23.969 1.00 0.00 H new ATOM 0 HH12 ARG A 23 26.721 -16.395 22.520 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.564 -13.632 20.381 1.00 0.00 H new ATOM 0 HH22 ARG A 23 26.496 -15.393 20.505 1.00 0.00 H new