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+ 180:sc= 0 (180deg=0) 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+ 160:sc= -0.282 (180deg=-1.58!) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 156:sc= -0.276 (180deg=-1.56!) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.869 -9.866 -18.239 1.00 0.00 N ATOM 189 CA LEU A 12 -4.210 -8.610 -17.775 1.00 0.00 C ATOM 190 C LEU A 12 -3.108 -8.198 -18.754 1.00 0.00 C ATOM 191 O LEU A 12 -2.626 -8.996 -19.534 1.00 0.00 O ATOM 192 CB LEU A 12 -3.614 -8.955 -16.410 1.00 0.00 C ATOM 193 CG LEU A 12 -4.739 -9.273 -15.425 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.140 -9.683 -14.080 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.614 -8.030 -15.235 1.00 0.00 C ATOM 0 HA LEU A 12 -4.909 -7.776 -17.715 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.944 -9.810 -16.500 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.018 -8.120 -16.040 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.345 -10.090 -15.816 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.943 -9.910 -13.378 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.515 -10.566 -14.214 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.534 -8.866 -13.687 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.417 -8.254 -14.533 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.007 -7.214 -14.843 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.042 -7.736 -16.194 1.00 0.00 H new ATOM 207 N GLY A 13 -2.706 -6.957 -18.721 1.00 0.00 N ATOM 208 CA GLY A 13 -1.635 -6.495 -19.649 1.00 0.00 C ATOM 209 C GLY A 13 -0.301 -6.441 -18.903 1.00 0.00 C ATOM 210 O GLY A 13 0.451 -7.394 -18.885 1.00 0.00 O ATOM 0 H GLY A 13 -3.073 -6.243 -18.092 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.560 -7.171 -20.500 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.882 -5.510 -20.045 1.00 0.00 H new ATOM 214 N LYS A 14 -0.001 -5.331 -18.284 1.00 0.00 N ATOM 215 CA LYS A 14 1.284 -5.218 -17.537 1.00 0.00 C ATOM 216 C LYS A 14 1.302 -3.934 -16.704 1.00 0.00 C ATOM 217 O LYS A 14 0.704 -2.947 -17.075 1.00 0.00 O ATOM 218 CB LYS A 14 2.372 -5.179 -18.612 1.00 0.00 C ATOM 219 CG LYS A 14 1.949 -4.235 -19.740 1.00 0.00 C ATOM 220 CD LYS A 14 2.937 -4.354 -20.902 1.00 0.00 C ATOM 221 CE LYS A 14 4.053 -3.322 -20.732 1.00 0.00 C ATOM 222 NZ LYS A 14 5.314 -4.115 -20.740 1.00 0.00 N ATOM 0 H LYS A 14 -0.590 -4.498 -18.263 1.00 0.00 H new ATOM 0 HA LYS A 14 1.430 -6.047 -16.844 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.314 -4.843 -18.178 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.542 -6.180 -19.007 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.943 -4.482 -20.078 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.920 -3.208 -19.377 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.358 -5.359 -20.933 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.421 -4.195 -21.849 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.041 -2.591 -21.540 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.940 -2.769 -19.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.127 -3.476 -20.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.300 -4.798 -19.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.397 -4.626 -21.642 1.00 0.00 H new ATOM 236 N LYS A 15 1.985 -3.965 -15.581 1.00 0.00 N ATOM 237 CA LYS A 15 2.079 -2.774 -14.665 1.00 0.00 C ATOM 238 C LYS A 15 1.557 -1.489 -15.321 1.00 0.00 C ATOM 239 O LYS A 15 2.120 -1.010 -16.285 1.00 0.00 O ATOM 240 CB LYS A 15 3.572 -2.639 -14.363 1.00 0.00 C ATOM 241 CG LYS A 15 4.343 -2.449 -15.671 1.00 0.00 C ATOM 242 CD LYS A 15 5.686 -3.176 -15.581 1.00 0.00 C ATOM 243 CE LYS A 15 5.490 -4.657 -15.916 1.00 0.00 C ATOM 244 NZ LYS A 15 6.535 -4.962 -16.932 1.00 0.00 N ATOM 0 H LYS A 15 2.494 -4.785 -15.252 1.00 0.00 H new ATOM 0 HA LYS A 15 1.469 -2.917 -13.773 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.744 -1.791 -13.701 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.930 -3.528 -13.843 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.762 -2.837 -16.508 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.504 -1.388 -15.860 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.401 -2.728 -16.271 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.102 -3.071 -14.579 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.606 -5.281 -15.030 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.491 -4.844 -16.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.465 -5.961 -17.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.395 -4.357 -17.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.476 -4.781 -16.527 1.00 0.00 H new ATOM 258 N PRO A 16 0.491 -0.972 -14.766 1.00 0.00 N ATOM 259 CA PRO A 16 -0.122 0.275 -15.293 1.00 0.00 C ATOM 260 C PRO A 16 0.756 1.481 -14.953 1.00 0.00 C ATOM 261 O PRO A 16 0.657 2.048 -13.884 1.00 0.00 O ATOM 262 CB PRO A 16 -1.457 0.354 -14.557 1.00 0.00 C ATOM 263 CG PRO A 16 -1.251 -0.426 -13.298 1.00 0.00 C ATOM 264 CD PRO A 16 -0.238 -1.496 -13.605 1.00 0.00 C ATOM 0 HA PRO A 16 -0.236 0.274 -16.377 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.728 1.387 -14.341 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.264 -0.069 -15.156 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.897 0.222 -12.496 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.188 -0.868 -12.960 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.428 -1.669 -12.760 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.719 -2.448 -13.832 1.00 0.00 H new ATOM 272 N ILE A 17 1.615 1.879 -15.852 1.00 0.00 N ATOM 273 CA ILE A 17 2.493 3.050 -15.565 1.00 0.00 C ATOM 274 C ILE A 17 1.715 4.351 -15.767 1.00 0.00 C ATOM 275 O ILE A 17 0.643 4.362 -16.336 1.00 0.00 O ATOM 276 CB ILE A 17 3.652 2.965 -16.559 1.00 0.00 C ATOM 277 CG1 ILE A 17 4.021 1.502 -16.822 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.867 3.695 -15.985 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.530 1.100 -18.213 1.00 0.00 C ATOM 0 H ILE A 17 1.747 1.448 -16.767 1.00 0.00 H new ATOM 0 HA ILE A 17 2.852 3.039 -14.536 1.00 0.00 H new ATOM 0 HB ILE A 17 3.347 3.429 -17.497 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.101 1.369 -16.752 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.571 0.860 -16.065 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.695 3.636 -16.692 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.614 4.741 -15.810 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.160 3.230 -15.044 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.791 0.059 -18.404 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.448 1.218 -18.265 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.001 1.736 -18.963 1.00 0.00 H new ATOM 291 N TYR A 18 2.247 5.447 -15.305 1.00 0.00 N ATOM 292 CA TYR A 18 1.538 6.749 -15.470 1.00 0.00 C ATOM 293 C TYR A 18 2.540 7.906 -15.413 1.00 0.00 C ATOM 294 O TYR A 18 2.739 8.516 -14.381 1.00 0.00 O ATOM 295 CB TYR A 18 0.565 6.823 -14.293 1.00 0.00 C ATOM 296 CG TYR A 18 -0.638 7.645 -14.685 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.646 7.079 -15.476 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.747 8.974 -14.259 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.762 7.842 -15.840 1.00 0.00 C ATOM 300 CE2 TYR A 18 -1.863 9.736 -14.623 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.871 9.170 -15.413 1.00 0.00 C ATOM 302 OH TYR A 18 -3.971 9.922 -15.772 1.00 0.00 O ATOM 0 H TYR A 18 3.143 5.499 -14.820 1.00 0.00 H new ATOM 0 HA TYR A 18 1.023 6.821 -16.428 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.254 5.820 -14.001 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.057 7.268 -13.428 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.562 6.054 -15.805 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.030 9.411 -13.650 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.539 7.406 -16.450 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.947 10.761 -14.294 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.890 10.822 -15.392 1.00 0.00 H new ATOM 312 N LYS A 19 3.170 8.212 -16.514 1.00 0.00 N ATOM 313 CA LYS A 19 4.159 9.329 -16.520 1.00 0.00 C ATOM 314 C LYS A 19 4.152 10.034 -17.880 1.00 0.00 C ATOM 315 O LYS A 19 3.779 9.462 -18.884 1.00 0.00 O ATOM 316 CB LYS A 19 5.512 8.662 -16.268 1.00 0.00 C ATOM 317 CG LYS A 19 6.635 9.640 -16.620 1.00 0.00 C ATOM 318 CD LYS A 19 7.904 9.255 -15.858 1.00 0.00 C ATOM 319 CE LYS A 19 8.943 10.369 -16.000 1.00 0.00 C ATOM 320 NZ LYS A 19 10.252 9.713 -15.722 1.00 0.00 N ATOM 0 H LYS A 19 3.044 7.738 -17.408 1.00 0.00 H new ATOM 0 HA LYS A 19 3.932 10.086 -15.769 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.592 8.360 -15.224 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.601 7.757 -16.869 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.823 9.623 -17.693 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.339 10.657 -16.364 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.673 9.091 -14.805 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.304 8.318 -16.246 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.923 10.802 -17.000 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.751 11.180 -15.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.016 10.415 -15.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.244 9.316 -14.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.411 8.950 -16.411 1.00 0.00 H new ATOM 334 N LYS A 20 4.563 11.272 -17.917 1.00 0.00 N ATOM 335 CA LYS A 20 4.582 12.014 -19.209 1.00 0.00 C ATOM 336 C LYS A 20 5.016 13.464 -18.978 1.00 0.00 C ATOM 337 O LYS A 20 4.536 14.131 -18.083 1.00 0.00 O ATOM 338 CB LYS A 20 3.143 11.960 -19.724 1.00 0.00 C ATOM 339 CG LYS A 20 3.150 11.672 -21.227 1.00 0.00 C ATOM 340 CD LYS A 20 3.717 10.274 -21.478 1.00 0.00 C ATOM 341 CE LYS A 20 3.592 9.931 -22.964 1.00 0.00 C ATOM 342 NZ LYS A 20 4.068 11.146 -23.681 1.00 0.00 N ATOM 0 H LYS A 20 4.887 11.802 -17.108 1.00 0.00 H new ATOM 0 HA LYS A 20 5.284 11.581 -19.922 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.586 11.186 -19.197 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.639 12.906 -19.526 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.138 11.742 -21.626 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.750 12.418 -21.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.762 10.234 -21.171 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.180 9.539 -20.878 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.195 9.060 -23.220 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.562 9.694 -23.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.335 10.893 -24.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.308 11.856 -23.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.894 11.539 -23.187 1.00 0.00 H new ATOM 663 N LEU B 12 0.612 -10.862 -14.678 1.00 0.00 N ATOM 664 CA LEU B 12 0.535 -9.512 -15.307 1.00 0.00 C ATOM 665 C LEU B 12 -0.262 -8.556 -14.415 1.00 0.00 C ATOM 666 O LEU B 12 -1.016 -8.973 -13.557 1.00 0.00 O ATOM 667 CB LEU B 12 -0.190 -9.734 -16.636 1.00 0.00 C ATOM 668 CG LEU B 12 0.668 -10.615 -17.544 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.085 -10.894 -18.846 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.980 -9.894 -17.861 1.00 0.00 C ATOM 0 HA LEU B 12 1.520 -9.067 -15.449 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.156 -10.207 -16.461 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.386 -8.777 -17.120 1.00 0.00 H new ATOM 0 HG LEU B 12 0.882 -11.557 -17.039 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.527 -11.522 -19.493 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -1.021 -11.407 -18.623 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.299 -9.952 -19.352 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.593 -10.521 -18.508 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.765 -8.952 -18.366 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.518 -9.694 -16.935 1.00 0.00 H new ATOM 682 N GLY B 13 -0.101 -7.276 -14.610 1.00 0.00 N ATOM 683 CA GLY B 13 -0.849 -6.294 -13.774 1.00 0.00 C ATOM 684 C GLY B 13 -2.054 -5.770 -14.556 1.00 0.00 C ATOM 685 O GLY B 13 -3.140 -6.312 -14.478 1.00 0.00 O ATOM 0 H GLY B 13 0.516 -6.867 -15.312 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.180 -6.766 -12.849 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.196 -5.467 -13.494 1.00 0.00 H new ATOM 689 N LYS B 14 -1.873 -4.723 -15.312 1.00 0.00 N ATOM 690 CA LYS B 14 -3.010 -4.168 -16.101 1.00 0.00 C ATOM 691 C LYS B 14 -2.504 -3.108 -17.084 1.00 0.00 C ATOM 692 O LYS B 14 -1.534 -2.431 -16.819 1.00 0.00 O ATOM 693 CB LYS B 14 -3.949 -3.541 -15.068 1.00 0.00 C ATOM 694 CG LYS B 14 -3.135 -2.738 -14.052 1.00 0.00 C ATOM 695 CD LYS B 14 -4.048 -2.285 -12.911 1.00 0.00 C ATOM 696 CE LYS B 14 -4.626 -0.905 -13.235 1.00 0.00 C ATOM 697 NZ LYS B 14 -6.103 -1.081 -13.163 1.00 0.00 N ATOM 0 H LYS B 14 -0.988 -4.227 -15.418 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.513 -4.934 -16.691 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.671 -2.892 -15.565 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.518 -4.319 -14.559 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -2.320 -3.347 -13.660 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -2.682 -1.872 -14.535 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.855 -3.004 -12.769 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.488 -2.246 -11.977 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.282 -0.156 -12.522 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.316 -0.569 -14.225 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.571 -0.176 -13.374 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.402 -1.795 -13.857 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.369 -1.394 -12.208 1.00 0.00 H new ATOM 711 N LYS B 15 -3.167 -2.983 -18.213 1.00 0.00 N ATOM 712 CA LYS B 15 -2.773 -1.985 -19.268 1.00 0.00 C ATOM 713 C LYS B 15 -1.736 -0.972 -18.760 1.00 0.00 C ATOM 714 O LYS B 15 -2.017 -0.187 -17.876 1.00 0.00 O ATOM 715 CB LYS B 15 -4.074 -1.268 -19.624 1.00 0.00 C ATOM 716 CG LYS B 15 -4.657 -0.612 -18.371 1.00 0.00 C ATOM 717 CD LYS B 15 -6.183 -0.706 -18.407 1.00 0.00 C ATOM 718 CE LYS B 15 -6.623 -2.077 -17.890 1.00 0.00 C ATOM 719 NZ LYS B 15 -7.671 -1.786 -16.872 1.00 0.00 N ATOM 0 H LYS B 15 -3.984 -3.544 -18.454 1.00 0.00 H new ATOM 0 HA LYS B 15 -2.306 -2.481 -20.119 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -3.888 -0.514 -20.389 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -4.789 -1.977 -20.042 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -4.273 -1.105 -17.478 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -4.348 0.432 -18.317 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -6.621 0.083 -17.795 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -6.543 -0.557 -19.425 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -7.017 -2.695 -18.697 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -5.786 -2.621 -17.451 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -8.023 -2.679 -16.471 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -7.265 -1.202 -16.113 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -8.458 -1.274 -17.320 1.00 0.00 H new ATOM 733 N PRO B 16 -0.568 -1.029 -19.344 1.00 0.00 N ATOM 734 CA PRO B 16 0.530 -0.105 -18.956 1.00 0.00 C ATOM 735 C PRO B 16 0.237 1.309 -19.463 1.00 0.00 C ATOM 736 O PRO B 16 0.538 1.647 -20.591 1.00 0.00 O ATOM 737 CB PRO B 16 1.752 -0.689 -19.661 1.00 0.00 C ATOM 738 CG PRO B 16 1.202 -1.454 -20.820 1.00 0.00 C ATOM 739 CD PRO B 16 -0.162 -1.948 -20.413 1.00 0.00 C ATOM 0 HA PRO B 16 0.663 -0.023 -17.877 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.429 0.098 -19.993 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.320 -1.338 -18.994 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.135 -0.820 -21.704 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.854 -2.289 -21.076 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.862 -1.922 -21.249 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.124 -2.979 -20.060 1.00 0.00 H new ATOM 747 N ILE B 17 -0.347 2.139 -18.643 1.00 0.00 N ATOM 748 CA ILE B 17 -0.655 3.527 -19.094 1.00 0.00 C ATOM 749 C ILE B 17 0.607 4.390 -19.030 1.00 0.00 C ATOM 750 O ILE B 17 1.597 4.015 -18.438 1.00 0.00 O ATOM 751 CB ILE B 17 -1.713 4.063 -18.127 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.660 2.938 -17.700 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.519 5.164 -18.819 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.347 2.538 -16.257 1.00 0.00 C ATOM 0 H ILE B 17 -0.623 1.919 -17.686 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.013 3.544 -20.123 1.00 0.00 H new ATOM 0 HB ILE B 17 -1.215 4.464 -17.244 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.696 3.267 -17.782 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.545 2.079 -18.361 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -3.274 5.548 -18.133 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.851 5.973 -19.114 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -3.007 4.756 -19.704 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -3.019 1.737 -15.948 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.315 2.192 -16.191 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.484 3.399 -15.603 1.00 0.00 H new ATOM 766 N TYR B 18 0.577 5.544 -19.636 1.00 0.00 N ATOM 767 CA TYR B 18 1.774 6.432 -19.610 1.00 0.00 C ATOM 768 C TYR B 18 1.357 7.888 -19.834 1.00 0.00 C ATOM 769 O TYR B 18 1.406 8.395 -20.936 1.00 0.00 O ATOM 770 CB TYR B 18 2.655 5.943 -20.761 1.00 0.00 C ATOM 771 CG TYR B 18 4.103 6.219 -20.439 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.797 5.380 -19.559 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.754 7.314 -21.020 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.141 5.635 -19.261 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.098 7.570 -20.722 1.00 0.00 C ATOM 776 CZ TYR B 18 6.791 6.731 -19.843 1.00 0.00 C ATOM 777 OH TYR B 18 8.115 6.983 -19.548 1.00 0.00 O ATOM 0 H TYR B 18 -0.225 5.911 -20.149 1.00 0.00 H new ATOM 0 HA TYR B 18 2.295 6.395 -18.654 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.504 4.875 -20.920 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.375 6.446 -21.686 1.00 0.00 H new ATOM 0 HD1 TYR B 18 4.295 4.536 -19.110 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.219 7.962 -21.699 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.676 4.987 -18.583 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.599 8.415 -21.171 1.00 0.00 H new ATOM 0 HH TYR B 18 8.413 7.779 -20.036 1.00 0.00 H new ATOM 787 N LYS B 19 0.945 8.563 -18.795 1.00 0.00 N ATOM 788 CA LYS B 19 0.525 9.985 -18.951 1.00 0.00 C ATOM 789 C LYS B 19 0.867 10.780 -17.688 1.00 0.00 C ATOM 790 O LYS B 19 0.989 10.230 -16.612 1.00 0.00 O ATOM 791 CB LYS B 19 -0.990 9.931 -19.156 1.00 0.00 C ATOM 792 CG LYS B 19 -1.583 11.326 -18.956 1.00 0.00 C ATOM 793 CD LYS B 19 -2.917 11.426 -19.699 1.00 0.00 C ATOM 794 CE LYS B 19 -3.381 12.884 -19.722 1.00 0.00 C ATOM 795 NZ LYS B 19 -4.851 12.815 -19.952 1.00 0.00 N ATOM 0 H LYS B 19 0.881 8.192 -17.847 1.00 0.00 H new ATOM 0 HA LYS B 19 1.032 10.476 -19.782 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.219 9.567 -20.158 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.438 9.230 -18.452 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -1.731 11.521 -17.894 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -0.891 12.083 -19.326 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -2.807 11.052 -20.717 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -3.665 10.803 -19.210 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -3.151 13.387 -18.782 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -2.883 13.445 -20.513 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -5.243 13.778 -19.981 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -5.039 12.338 -20.857 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -5.299 12.281 -19.180 1.00 0.00 H new ATOM 809 N LYS B 20 1.020 12.070 -17.811 1.00 0.00 N ATOM 810 CA LYS B 20 1.352 12.901 -16.620 1.00 0.00 C ATOM 811 C LYS B 20 1.567 14.359 -17.036 1.00 0.00 C ATOM 812 O LYS B 20 2.260 14.645 -17.992 1.00 0.00 O ATOM 813 CB LYS B 20 2.646 12.306 -16.064 1.00 0.00 C ATOM 814 CG LYS B 20 2.559 12.231 -14.538 1.00 0.00 C ATOM 815 CD LYS B 20 1.460 11.248 -14.135 1.00 0.00 C ATOM 816 CE LYS B 20 1.469 11.067 -12.615 1.00 0.00 C ATOM 817 NZ LYS B 20 1.572 12.446 -12.064 1.00 0.00 N ATOM 0 H LYS B 20 0.929 12.585 -18.687 1.00 0.00 H new ATOM 0 HA LYS B 20 0.552 12.896 -15.879 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.809 11.311 -16.479 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.497 12.919 -16.361 1.00 0.00 H new ATOM 0 HG2 LYS B 20 3.516 11.912 -14.124 1.00 0.00 H new ATOM 0 HG3 LYS B 20 2.347 13.218 -14.127 1.00 0.00 H new ATOM 0 HD2 LYS B 20 0.488 11.618 -14.462 1.00 0.00 H new ATOM 0 HD3 LYS B 20 1.617 10.288 -14.627 1.00 0.00 H new ATOM 0 HE2 LYS B 20 0.561 10.571 -12.271 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.309 10.451 -12.296 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.187 12.463 -11.098 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 2.570 12.738 -12.045 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.031 13.101 -12.664 1.00 0.00 H new