USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 14 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0174) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0148) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 18 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -5.109 -9.800 -17.853 1.00 0.00 N ATOM 189 CA LEU A 12 -4.190 -8.703 -17.431 1.00 0.00 C ATOM 190 C LEU A 12 -3.109 -8.480 -18.492 1.00 0.00 C ATOM 191 O LEU A 12 -2.804 -9.357 -19.276 1.00 0.00 O ATOM 192 CB LEU A 12 -3.567 -9.188 -16.122 1.00 0.00 C ATOM 193 CG LEU A 12 -4.670 -9.453 -15.097 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.049 -9.999 -13.810 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.407 -8.147 -14.793 1.00 0.00 C ATOM 0 HA LEU A 12 -4.711 -7.754 -17.306 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.992 -10.098 -16.296 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.872 -8.440 -15.739 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.373 -10.182 -15.499 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.835 -10.188 -13.079 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.523 -10.929 -14.026 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.346 -9.270 -13.407 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.194 -8.335 -14.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.704 -7.418 -14.390 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.849 -7.757 -15.710 1.00 0.00 H new ATOM 207 N GLY A 13 -2.525 -7.313 -18.519 1.00 0.00 N ATOM 208 CA GLY A 13 -1.462 -7.035 -19.526 1.00 0.00 C ATOM 209 C GLY A 13 -0.106 -6.950 -18.826 1.00 0.00 C ATOM 210 O GLY A 13 0.799 -7.710 -19.110 1.00 0.00 O ATOM 0 H GLY A 13 -2.738 -6.541 -17.888 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.445 -7.822 -20.280 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.674 -6.101 -20.046 1.00 0.00 H new ATOM 214 N LYS A 14 0.045 -6.031 -17.911 1.00 0.00 N ATOM 215 CA LYS A 14 1.344 -5.901 -17.193 1.00 0.00 C ATOM 216 C LYS A 14 1.204 -4.931 -16.013 1.00 0.00 C ATOM 217 O LYS A 14 0.645 -5.269 -14.989 1.00 0.00 O ATOM 218 CB LYS A 14 2.321 -5.363 -18.240 1.00 0.00 C ATOM 219 CG LYS A 14 3.707 -5.203 -17.611 1.00 0.00 C ATOM 220 CD LYS A 14 4.774 -5.685 -18.597 1.00 0.00 C ATOM 221 CE LYS A 14 5.220 -7.099 -18.217 1.00 0.00 C ATOM 222 NZ LYS A 14 4.487 -7.996 -19.153 1.00 0.00 N ATOM 0 H LYS A 14 -0.675 -5.365 -17.630 1.00 0.00 H new ATOM 0 HA LYS A 14 1.686 -6.847 -16.774 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.372 -6.044 -19.089 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.970 -4.404 -18.621 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.882 -4.159 -17.351 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.766 -5.776 -16.686 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.376 -5.678 -19.612 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.628 -5.008 -18.585 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.299 -7.215 -18.322 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.975 -7.325 -17.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.778 -8.981 -18.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.464 -7.906 -18.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.706 -7.728 -20.134 1.00 0.00 H new ATOM 236 N LYS A 15 1.705 -3.732 -16.142 1.00 0.00 N ATOM 237 CA LYS A 15 1.594 -2.755 -15.022 1.00 0.00 C ATOM 238 C LYS A 15 1.278 -1.359 -15.568 1.00 0.00 C ATOM 239 O LYS A 15 1.893 -0.911 -16.514 1.00 0.00 O ATOM 240 CB LYS A 15 2.965 -2.768 -14.347 1.00 0.00 C ATOM 241 CG LYS A 15 4.058 -2.618 -15.407 1.00 0.00 C ATOM 242 CD LYS A 15 5.154 -1.688 -14.884 1.00 0.00 C ATOM 243 CE LYS A 15 6.274 -1.583 -15.922 1.00 0.00 C ATOM 244 NZ LYS A 15 7.231 -2.667 -15.567 1.00 0.00 N ATOM 0 H LYS A 15 2.185 -3.388 -16.973 1.00 0.00 H new ATOM 0 HA LYS A 15 0.795 -3.013 -14.327 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.033 -1.957 -13.622 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.102 -3.699 -13.797 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.480 -3.593 -15.650 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.634 -2.216 -16.327 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.740 -0.701 -14.679 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.551 -2.069 -13.943 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.888 -1.712 -16.933 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.754 -0.605 -15.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.028 -2.659 -16.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.587 -2.514 -14.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.748 -3.587 -15.616 1.00 0.00 H new ATOM 258 N PRO A 16 0.322 -0.719 -14.949 1.00 0.00 N ATOM 259 CA PRO A 16 -0.087 0.641 -15.377 1.00 0.00 C ATOM 260 C PRO A 16 0.979 1.670 -14.992 1.00 0.00 C ATOM 261 O PRO A 16 1.733 1.480 -14.058 1.00 0.00 O ATOM 262 CB PRO A 16 -1.382 0.883 -14.606 1.00 0.00 C ATOM 263 CG PRO A 16 -1.292 -0.006 -13.407 1.00 0.00 C ATOM 264 CD PRO A 16 -0.459 -1.197 -13.803 1.00 0.00 C ATOM 0 HA PRO A 16 -0.215 0.730 -16.456 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.478 1.929 -14.315 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.254 0.639 -15.213 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.836 0.522 -12.569 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.285 -0.320 -13.084 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.187 -1.521 -12.987 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.083 -2.049 -14.073 1.00 0.00 H new ATOM 272 N ILE A 17 1.045 2.759 -15.706 1.00 0.00 N ATOM 273 CA ILE A 17 2.059 3.804 -15.386 1.00 0.00 C ATOM 274 C ILE A 17 1.392 5.183 -15.360 1.00 0.00 C ATOM 275 O ILE A 17 0.185 5.297 -15.444 1.00 0.00 O ATOM 276 CB ILE A 17 3.089 3.727 -16.516 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.364 2.264 -16.878 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.394 4.385 -16.065 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.221 2.206 -18.143 1.00 0.00 C ATOM 0 H ILE A 17 0.440 2.971 -16.499 1.00 0.00 H new ATOM 0 HA ILE A 17 2.520 3.649 -14.411 1.00 0.00 H new ATOM 0 HB ILE A 17 2.695 4.247 -17.389 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.876 1.764 -16.056 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.425 1.735 -17.037 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.127 4.330 -16.870 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.207 5.429 -15.815 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.779 3.865 -15.188 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.418 1.166 -18.402 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.692 2.690 -18.964 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.166 2.721 -17.967 1.00 0.00 H new ATOM 291 N TYR A 18 2.162 6.230 -15.246 1.00 0.00 N ATOM 292 CA TYR A 18 1.562 7.595 -15.218 1.00 0.00 C ATOM 293 C TYR A 18 2.660 8.656 -15.324 1.00 0.00 C ATOM 294 O TYR A 18 2.922 9.389 -14.390 1.00 0.00 O ATOM 295 CB TYR A 18 0.851 7.689 -13.868 1.00 0.00 C ATOM 296 CG TYR A 18 -0.553 8.210 -14.070 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.319 7.759 -15.153 1.00 0.00 C ATOM 298 CD2 TYR A 18 -1.089 9.144 -13.175 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.619 8.242 -15.339 1.00 0.00 C ATOM 300 CE2 TYR A 18 -2.388 9.628 -13.362 1.00 0.00 C ATOM 301 CZ TYR A 18 -3.155 9.176 -14.444 1.00 0.00 C ATOM 302 OH TYR A 18 -4.437 9.653 -14.627 1.00 0.00 O ATOM 0 H TYR A 18 3.179 6.200 -15.171 1.00 0.00 H new ATOM 0 HA TYR A 18 0.877 7.763 -16.049 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.821 6.709 -13.392 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.403 8.351 -13.200 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.906 7.039 -15.844 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.499 9.491 -12.340 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.210 7.894 -16.174 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.800 10.350 -12.672 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.653 10.292 -13.916 1.00 0.00 H new ATOM 312 N LYS A 19 3.304 8.745 -16.456 1.00 0.00 N ATOM 313 CA LYS A 19 4.385 9.758 -16.621 1.00 0.00 C ATOM 314 C LYS A 19 4.292 10.409 -18.005 1.00 0.00 C ATOM 315 O LYS A 19 3.290 10.307 -18.684 1.00 0.00 O ATOM 316 CB LYS A 19 5.689 8.972 -16.485 1.00 0.00 C ATOM 317 CG LYS A 19 6.123 8.953 -15.018 1.00 0.00 C ATOM 318 CD LYS A 19 7.313 9.895 -14.824 1.00 0.00 C ATOM 319 CE LYS A 19 6.854 11.150 -14.077 1.00 0.00 C ATOM 320 NZ LYS A 19 7.832 11.316 -12.966 1.00 0.00 N ATOM 0 H LYS A 19 3.128 8.160 -17.273 1.00 0.00 H new ATOM 0 HA LYS A 19 4.315 10.560 -15.887 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.552 7.953 -16.848 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.466 9.427 -17.099 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.295 9.260 -14.379 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.396 7.940 -14.722 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.101 9.392 -14.263 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.735 10.168 -15.791 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.850 12.021 -14.733 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.839 11.034 -13.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.583 12.157 -12.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.809 10.475 -12.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.788 11.432 -13.359 1.00 0.00 H new ATOM 334 N LYS A 20 5.331 11.077 -18.428 1.00 0.00 N ATOM 335 CA LYS A 20 5.306 11.733 -19.766 1.00 0.00 C ATOM 336 C LYS A 20 6.519 12.653 -19.926 1.00 0.00 C ATOM 337 O LYS A 20 7.420 12.656 -19.110 1.00 0.00 O ATOM 338 CB LYS A 20 4.010 12.546 -19.792 1.00 0.00 C ATOM 339 CG LYS A 20 3.096 12.015 -20.898 1.00 0.00 C ATOM 340 CD LYS A 20 1.952 13.004 -21.133 1.00 0.00 C ATOM 341 CE LYS A 20 1.939 13.431 -22.601 1.00 0.00 C ATOM 342 NZ LYS A 20 2.456 14.829 -22.599 1.00 0.00 N ATOM 0 H LYS A 20 6.197 11.197 -17.903 1.00 0.00 H new ATOM 0 HA LYS A 20 5.346 11.008 -20.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.507 12.480 -18.827 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.232 13.599 -19.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.664 11.874 -21.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.697 11.040 -20.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.000 12.544 -20.869 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.074 13.876 -20.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.567 12.779 -23.208 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.933 13.383 -23.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.477 15.193 -23.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.834 15.428 -22.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.418 14.843 -22.203 1.00 0.00 H new ATOM 663 N LEU B 12 0.845 -10.951 -15.061 1.00 0.00 N ATOM 664 CA LEU B 12 0.467 -9.628 -15.636 1.00 0.00 C ATOM 665 C LEU B 12 -0.389 -8.842 -14.641 1.00 0.00 C ATOM 666 O LEU B 12 -1.015 -9.405 -13.765 1.00 0.00 O ATOM 667 CB LEU B 12 -0.338 -9.958 -16.894 1.00 0.00 C ATOM 668 CG LEU B 12 0.520 -10.788 -17.849 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.308 -11.171 -19.077 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.733 -9.964 -18.290 1.00 0.00 C ATOM 0 HA LEU B 12 1.338 -9.012 -15.859 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.240 -10.509 -16.627 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.660 -9.039 -17.384 1.00 0.00 H new ATOM 0 HG LEU B 12 0.858 -11.692 -17.342 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.304 -11.763 -19.758 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -1.173 -11.756 -18.765 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.645 -10.267 -19.585 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.346 -10.555 -18.971 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.394 -9.061 -18.797 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.324 -9.689 -17.416 1.00 0.00 H new ATOM 682 N GLY B 13 -0.422 -7.543 -14.771 1.00 0.00 N ATOM 683 CA GLY B 13 -1.239 -6.721 -13.834 1.00 0.00 C ATOM 684 C GLY B 13 -2.450 -6.155 -14.576 1.00 0.00 C ATOM 685 O GLY B 13 -3.583 -6.420 -14.226 1.00 0.00 O ATOM 0 H GLY B 13 0.081 -7.016 -15.485 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.567 -7.329 -12.991 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.637 -5.909 -13.426 1.00 0.00 H new ATOM 689 N LYS B 14 -2.222 -5.377 -15.599 1.00 0.00 N ATOM 690 CA LYS B 14 -3.363 -4.797 -16.362 1.00 0.00 C ATOM 691 C LYS B 14 -2.857 -4.129 -17.647 1.00 0.00 C ATOM 692 O LYS B 14 -2.522 -4.793 -18.608 1.00 0.00 O ATOM 693 CB LYS B 14 -3.991 -3.773 -15.414 1.00 0.00 C ATOM 694 CG LYS B 14 -5.195 -3.119 -16.095 1.00 0.00 C ATOM 695 CD LYS B 14 -6.339 -2.979 -15.088 1.00 0.00 C ATOM 696 CE LYS B 14 -7.351 -4.105 -15.306 1.00 0.00 C ATOM 697 NZ LYS B 14 -7.044 -5.108 -14.248 1.00 0.00 N ATOM 0 H LYS B 14 -1.296 -5.118 -15.939 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.086 -5.552 -16.672 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.303 -4.260 -14.490 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.257 -3.014 -15.143 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.918 -2.140 -16.485 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.516 -3.721 -16.945 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.949 -3.018 -14.071 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.825 -2.011 -15.206 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -8.374 -3.739 -15.218 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.252 -4.538 -16.301 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -7.730 -5.888 -14.300 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.084 -5.481 -14.391 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.104 -4.656 -13.313 1.00 0.00 H new ATOM 711 N LYS B 15 -2.799 -2.825 -17.677 1.00 0.00 N ATOM 712 CA LYS B 15 -2.314 -2.130 -18.905 1.00 0.00 C ATOM 713 C LYS B 15 -1.422 -0.945 -18.523 1.00 0.00 C ATOM 714 O LYS B 15 -1.763 -0.167 -17.655 1.00 0.00 O ATOM 715 CB LYS B 15 -3.580 -1.643 -19.610 1.00 0.00 C ATOM 716 CG LYS B 15 -4.477 -0.917 -18.605 1.00 0.00 C ATOM 717 CD LYS B 15 -5.090 0.320 -19.267 1.00 0.00 C ATOM 718 CE LYS B 15 -6.030 1.014 -18.280 1.00 0.00 C ATOM 719 NZ LYS B 15 -7.366 0.404 -18.526 1.00 0.00 N ATOM 0 H LYS B 15 -3.066 -2.212 -16.907 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.719 -2.783 -19.543 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -3.318 -0.974 -20.429 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -4.114 -2.487 -20.046 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -5.265 -1.584 -18.257 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -3.897 -0.624 -17.729 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -4.303 1.006 -19.580 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -5.637 0.032 -20.165 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -5.708 0.856 -17.251 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -6.051 2.091 -18.446 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -8.065 0.830 -17.885 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -7.650 0.576 -19.512 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -7.317 -0.620 -18.353 1.00 0.00 H new ATOM 733 N PRO B 16 -0.303 -0.851 -19.189 1.00 0.00 N ATOM 734 CA PRO B 16 0.657 0.249 -18.918 1.00 0.00 C ATOM 735 C PRO B 16 0.117 1.577 -19.454 1.00 0.00 C ATOM 736 O PRO B 16 -0.673 1.613 -20.377 1.00 0.00 O ATOM 737 CB PRO B 16 1.911 -0.176 -19.677 1.00 0.00 C ATOM 738 CG PRO B 16 1.420 -1.081 -20.762 1.00 0.00 C ATOM 739 CD PRO B 16 0.171 -1.750 -20.247 1.00 0.00 C ATOM 0 HA PRO B 16 0.840 0.405 -17.855 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.434 0.687 -20.090 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.613 -0.691 -19.022 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.208 -0.515 -21.669 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.177 -1.822 -21.018 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.573 -1.866 -21.035 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.383 -2.746 -19.859 1.00 0.00 H new ATOM 747 N ILE B 17 0.538 2.670 -18.879 1.00 0.00 N ATOM 748 CA ILE B 17 0.054 3.999 -19.350 1.00 0.00 C ATOM 749 C ILE B 17 1.241 4.950 -19.525 1.00 0.00 C ATOM 750 O ILE B 17 2.384 4.551 -19.423 1.00 0.00 O ATOM 751 CB ILE B 17 -0.880 4.503 -18.248 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.740 3.350 -17.719 1.00 0.00 C ATOM 753 CG2 ILE B 17 -1.796 5.592 -18.811 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.506 3.815 -16.479 1.00 0.00 C ATOM 0 H ILE B 17 1.198 2.700 -18.102 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.456 3.937 -20.311 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.279 4.908 -17.434 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -2.438 3.019 -18.488 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.110 2.496 -17.472 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.461 5.950 -18.025 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.192 6.420 -19.181 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.389 5.182 -19.629 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -3.118 2.996 -16.101 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.799 4.124 -15.709 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.147 4.656 -16.742 1.00 0.00 H new ATOM 766 N TYR B 18 0.985 6.203 -19.786 1.00 0.00 N ATOM 767 CA TYR B 18 2.106 7.171 -19.963 1.00 0.00 C ATOM 768 C TYR B 18 1.564 8.601 -20.016 1.00 0.00 C ATOM 769 O TYR B 18 1.612 9.257 -21.038 1.00 0.00 O ATOM 770 CB TYR B 18 2.753 6.790 -21.296 1.00 0.00 C ATOM 771 CG TYR B 18 4.250 6.687 -21.119 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.781 6.089 -19.970 1.00 0.00 C ATOM 773 CD2 TYR B 18 5.105 7.191 -22.106 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.169 5.995 -19.808 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.493 7.096 -21.944 1.00 0.00 C ATOM 776 CZ TYR B 18 7.025 6.498 -20.796 1.00 0.00 C ATOM 777 OH TYR B 18 8.392 6.405 -20.636 1.00 0.00 O ATOM 0 H TYR B 18 0.050 6.598 -19.884 1.00 0.00 H new ATOM 0 HA TYR B 18 2.820 7.133 -19.140 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.352 5.840 -21.649 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.516 7.537 -22.054 1.00 0.00 H new ATOM 0 HD1 TYR B 18 4.121 5.700 -19.209 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.695 7.653 -22.992 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.579 5.535 -18.921 1.00 0.00 H new ATOM 0 HE2 TYR B 18 7.153 7.484 -22.705 1.00 0.00 H new ATOM 0 HH TYR B 18 8.840 6.801 -21.413 1.00 0.00 H new ATOM 787 N LYS B 19 1.049 9.091 -18.922 1.00 0.00 N ATOM 788 CA LYS B 19 0.504 10.479 -18.908 1.00 0.00 C ATOM 789 C LYS B 19 0.902 11.191 -17.612 1.00 0.00 C ATOM 790 O LYS B 19 1.785 10.757 -16.899 1.00 0.00 O ATOM 791 CB LYS B 19 -1.014 10.310 -18.984 1.00 0.00 C ATOM 792 CG LYS B 19 -1.454 10.298 -20.449 1.00 0.00 C ATOM 793 CD LYS B 19 -2.136 11.625 -20.788 1.00 0.00 C ATOM 794 CE LYS B 19 -1.210 12.466 -21.668 1.00 0.00 C ATOM 795 NZ LYS B 19 -2.055 12.894 -22.817 1.00 0.00 N ATOM 0 H LYS B 19 0.982 8.590 -18.036 1.00 0.00 H new ATOM 0 HA LYS B 19 0.888 11.082 -19.731 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.312 9.382 -18.496 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.508 11.123 -18.452 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -0.592 10.144 -21.098 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -2.139 9.469 -20.627 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -3.077 11.440 -21.305 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.376 12.167 -19.873 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -0.820 13.326 -21.123 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -0.351 11.886 -22.004 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -1.489 13.476 -23.466 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -2.406 12.055 -23.321 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -2.861 13.450 -22.467 1.00 0.00 H new ATOM 809 N LYS B 20 0.255 12.282 -17.302 1.00 0.00 N ATOM 810 CA LYS B 20 0.592 13.022 -16.053 1.00 0.00 C ATOM 811 C LYS B 20 -0.113 14.382 -16.037 1.00 0.00 C ATOM 812 O LYS B 20 -0.947 14.668 -16.872 1.00 0.00 O ATOM 813 CB LYS B 20 2.111 13.206 -16.090 1.00 0.00 C ATOM 814 CG LYS B 20 2.744 12.477 -14.904 1.00 0.00 C ATOM 815 CD LYS B 20 4.205 12.908 -14.760 1.00 0.00 C ATOM 816 CE LYS B 20 4.437 13.464 -13.353 1.00 0.00 C ATOM 817 NZ LYS B 20 4.560 14.937 -13.539 1.00 0.00 N ATOM 0 H LYS B 20 -0.493 12.693 -17.861 1.00 0.00 H new ATOM 0 HA LYS B 20 0.271 12.486 -15.160 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.512 12.816 -17.026 1.00 0.00 H new ATOM 0 HB3 LYS B 20 2.360 14.266 -16.053 1.00 0.00 H new ATOM 0 HG2 LYS B 20 2.195 12.703 -13.990 1.00 0.00 H new ATOM 0 HG3 LYS B 20 2.685 11.399 -15.053 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.865 12.060 -14.941 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.447 13.665 -15.506 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.608 13.217 -12.689 1.00 0.00 H new ATOM 0 HE3 LYS B 20 5.339 13.045 -12.906 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 4.721 15.391 -12.617 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 5.361 15.142 -14.170 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.684 15.308 -13.960 1.00 0.00 H new