USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.783 -10.117 -17.960 1.00 0.00 N ATOM 189 CA LEU A 12 -4.041 -8.906 -17.509 1.00 0.00 C ATOM 190 C LEU A 12 -2.876 -8.613 -18.460 1.00 0.00 C ATOM 191 O LEU A 12 -2.127 -9.495 -18.829 1.00 0.00 O ATOM 192 CB LEU A 12 -3.522 -9.257 -16.115 1.00 0.00 C ATOM 193 CG LEU A 12 -4.698 -9.371 -15.144 1.00 0.00 C ATOM 194 CD1 LEU A 12 -4.187 -9.811 -13.770 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.388 -8.012 -15.018 1.00 0.00 C ATOM 0 HA LEU A 12 -4.670 -8.016 -17.497 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.971 -10.197 -16.147 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.826 -8.491 -15.771 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.408 -10.107 -15.520 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.026 -9.892 -13.079 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.695 -10.779 -13.858 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.476 -9.075 -13.393 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.226 -8.092 -14.326 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.677 -7.276 -14.642 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.753 -7.697 -15.996 1.00 0.00 H new ATOM 207 N GLY A 13 -2.722 -7.381 -18.863 1.00 0.00 N ATOM 208 CA GLY A 13 -1.609 -7.034 -19.791 1.00 0.00 C ATOM 209 C GLY A 13 -0.280 -7.046 -19.033 1.00 0.00 C ATOM 210 O GLY A 13 0.575 -7.873 -19.277 1.00 0.00 O ATOM 0 H GLY A 13 -3.319 -6.600 -18.590 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.575 -7.747 -20.615 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.780 -6.050 -20.227 1.00 0.00 H new ATOM 214 N LYS A 14 -0.099 -6.135 -18.115 1.00 0.00 N ATOM 215 CA LYS A 14 1.176 -6.099 -17.346 1.00 0.00 C ATOM 216 C LYS A 14 1.055 -5.135 -16.158 1.00 0.00 C ATOM 217 O LYS A 14 0.415 -5.437 -15.171 1.00 0.00 O ATOM 218 CB LYS A 14 2.227 -5.617 -18.348 1.00 0.00 C ATOM 219 CG LYS A 14 3.595 -5.562 -17.665 1.00 0.00 C ATOM 220 CD LYS A 14 4.184 -6.972 -17.586 1.00 0.00 C ATOM 221 CE LYS A 14 5.165 -7.182 -18.742 1.00 0.00 C ATOM 222 NZ LYS A 14 5.522 -8.627 -18.685 1.00 0.00 N ATOM 0 H LYS A 14 -0.778 -5.416 -17.865 1.00 0.00 H new ATOM 0 HA LYS A 14 1.438 -7.070 -16.926 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.263 -6.289 -19.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.958 -4.631 -18.727 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.265 -4.907 -18.222 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.497 -5.141 -16.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.694 -7.112 -16.633 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.387 -7.714 -17.633 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.709 -6.925 -19.698 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.048 -6.552 -18.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.193 -8.849 -19.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.960 -8.840 -17.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.663 -9.202 -18.801 1.00 0.00 H new ATOM 236 N LYS A 15 1.662 -3.982 -16.238 1.00 0.00 N ATOM 237 CA LYS A 15 1.571 -3.017 -15.104 1.00 0.00 C ATOM 238 C LYS A 15 1.258 -1.612 -15.625 1.00 0.00 C ATOM 239 O LYS A 15 1.847 -1.161 -16.587 1.00 0.00 O ATOM 240 CB LYS A 15 2.952 -3.050 -14.446 1.00 0.00 C ATOM 241 CG LYS A 15 3.039 -4.250 -13.501 1.00 0.00 C ATOM 242 CD LYS A 15 3.064 -3.760 -12.053 1.00 0.00 C ATOM 243 CE LYS A 15 1.827 -4.277 -11.316 1.00 0.00 C ATOM 244 NZ LYS A 15 2.002 -3.826 -9.907 1.00 0.00 N ATOM 0 H LYS A 15 2.215 -3.667 -17.035 1.00 0.00 H new ATOM 0 HA LYS A 15 0.778 -3.278 -14.403 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.728 -3.117 -15.208 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.126 -2.126 -13.894 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.187 -4.912 -13.657 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.937 -4.830 -13.715 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.969 -4.109 -11.556 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.086 -2.671 -12.027 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.912 -3.873 -11.749 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.756 -5.363 -11.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.191 -4.143 -9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.878 -4.232 -9.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.059 -2.788 -9.879 1.00 0.00 H new ATOM 258 N PRO A 16 0.335 -0.965 -14.965 1.00 0.00 N ATOM 259 CA PRO A 16 -0.068 0.408 -15.359 1.00 0.00 C ATOM 260 C PRO A 16 1.027 1.414 -14.997 1.00 0.00 C ATOM 261 O PRO A 16 1.800 1.205 -14.083 1.00 0.00 O ATOM 262 CB PRO A 16 -1.331 0.659 -14.540 1.00 0.00 C ATOM 263 CG PRO A 16 -1.212 -0.246 -13.357 1.00 0.00 C ATOM 264 CD PRO A 16 -0.412 -1.446 -13.797 1.00 0.00 C ATOM 0 HA PRO A 16 -0.233 0.515 -16.431 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.401 1.703 -14.233 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.227 0.436 -15.119 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.718 0.264 -12.530 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.197 -0.549 -13.003 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.258 -1.790 -13.009 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.059 -2.285 -14.054 1.00 0.00 H new ATOM 272 N ILE A 17 1.096 2.507 -15.706 1.00 0.00 N ATOM 273 CA ILE A 17 2.135 3.530 -15.405 1.00 0.00 C ATOM 274 C ILE A 17 1.505 4.922 -15.446 1.00 0.00 C ATOM 275 O ILE A 17 0.314 5.065 -15.623 1.00 0.00 O ATOM 276 CB ILE A 17 3.197 3.406 -16.501 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.330 1.954 -16.981 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.545 3.874 -15.951 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.077 1.933 -18.315 1.00 0.00 C ATOM 0 H ILE A 17 0.476 2.736 -16.483 1.00 0.00 H new ATOM 0 HA ILE A 17 2.570 3.381 -14.417 1.00 0.00 H new ATOM 0 HB ILE A 17 2.893 4.025 -17.345 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.867 1.361 -16.240 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.344 1.504 -17.095 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.305 3.788 -16.728 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.467 4.914 -15.634 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.825 3.255 -15.099 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.175 0.904 -18.661 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.522 2.513 -19.052 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.068 2.367 -18.184 1.00 0.00 H new ATOM 291 N TYR A 18 2.289 5.949 -15.291 1.00 0.00 N ATOM 292 CA TYR A 18 1.721 7.327 -15.329 1.00 0.00 C ATOM 293 C TYR A 18 2.847 8.363 -15.369 1.00 0.00 C ATOM 294 O TYR A 18 3.178 8.973 -14.371 1.00 0.00 O ATOM 295 CB TYR A 18 0.909 7.457 -14.040 1.00 0.00 C ATOM 296 CG TYR A 18 -0.554 7.615 -14.380 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.062 8.876 -14.712 1.00 0.00 C ATOM 298 CD2 TYR A 18 -1.404 6.500 -14.365 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.419 9.025 -15.027 1.00 0.00 C ATOM 300 CE2 TYR A 18 -2.760 6.650 -14.680 1.00 0.00 C ATOM 301 CZ TYR A 18 -3.267 7.911 -15.011 1.00 0.00 C ATOM 302 OH TYR A 18 -4.604 8.058 -15.322 1.00 0.00 O ATOM 0 H TYR A 18 3.296 5.897 -15.140 1.00 0.00 H new ATOM 0 HA TYR A 18 1.107 7.497 -16.213 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.055 6.576 -13.415 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.255 8.316 -13.465 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.407 9.735 -14.725 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.013 5.526 -14.111 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.811 9.999 -15.282 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.415 5.791 -14.667 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.051 7.188 -15.265 1.00 0.00 H new ATOM 312 N LYS A 19 3.437 8.567 -16.515 1.00 0.00 N ATOM 313 CA LYS A 19 4.541 9.563 -16.619 1.00 0.00 C ATOM 314 C LYS A 19 4.407 10.366 -17.916 1.00 0.00 C ATOM 315 O LYS A 19 3.939 9.869 -18.920 1.00 0.00 O ATOM 316 CB LYS A 19 5.824 8.732 -16.631 1.00 0.00 C ATOM 317 CG LYS A 19 6.102 8.201 -15.224 1.00 0.00 C ATOM 318 CD LYS A 19 7.505 8.626 -14.785 1.00 0.00 C ATOM 319 CE LYS A 19 7.535 8.801 -13.265 1.00 0.00 C ATOM 320 NZ LYS A 19 8.958 9.092 -12.939 1.00 0.00 N ATOM 0 H LYS A 19 3.202 8.087 -17.384 1.00 0.00 H new ATOM 0 HA LYS A 19 4.529 10.281 -15.799 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.726 7.902 -17.331 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.661 9.341 -16.973 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.359 8.586 -14.525 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.019 7.114 -15.211 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.235 7.876 -15.090 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.783 9.559 -15.274 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.883 9.615 -12.948 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.190 7.900 -12.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.059 9.225 -11.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.554 8.297 -13.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.257 9.958 -13.431 1.00 0.00 H new ATOM 334 N LYS A 20 4.819 11.605 -17.902 1.00 0.00 N ATOM 335 CA LYS A 20 4.718 12.440 -19.133 1.00 0.00 C ATOM 336 C LYS A 20 5.042 13.901 -18.808 1.00 0.00 C ATOM 337 O LYS A 20 4.583 14.443 -17.823 1.00 0.00 O ATOM 338 CB LYS A 20 3.266 12.301 -19.594 1.00 0.00 C ATOM 339 CG LYS A 20 3.232 11.679 -20.992 1.00 0.00 C ATOM 340 CD LYS A 20 3.396 12.776 -22.045 1.00 0.00 C ATOM 341 CE LYS A 20 4.819 12.739 -22.606 1.00 0.00 C ATOM 342 NZ LYS A 20 5.284 14.153 -22.573 1.00 0.00 N ATOM 0 H LYS A 20 5.221 12.075 -17.091 1.00 0.00 H new ATOM 0 HA LYS A 20 5.420 12.123 -19.904 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.709 11.679 -18.894 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.782 13.278 -19.607 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.029 10.942 -21.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.290 11.153 -21.144 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.673 12.634 -22.849 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.194 13.752 -21.603 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.463 12.098 -22.005 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.833 12.343 -23.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.254 14.208 -22.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.656 14.739 -23.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.267 14.501 -21.593 1.00 0.00 H new ATOM 663 N LEU B 12 0.419 -11.085 -14.925 1.00 0.00 N ATOM 664 CA LEU B 12 0.248 -9.738 -15.539 1.00 0.00 C ATOM 665 C LEU B 12 -0.656 -8.867 -14.662 1.00 0.00 C ATOM 666 O LEU B 12 -1.699 -9.296 -14.209 1.00 0.00 O ATOM 667 CB LEU B 12 -0.409 -10.002 -16.894 1.00 0.00 C ATOM 668 CG LEU B 12 0.581 -10.721 -17.811 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.105 -11.065 -19.134 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.780 -9.809 -18.082 1.00 0.00 C ATOM 0 HA LEU B 12 1.194 -9.207 -15.642 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.306 -10.608 -16.763 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.723 -9.062 -17.347 1.00 0.00 H new ATOM 0 HG LEU B 12 0.922 -11.637 -17.329 1.00 0.00 H new ATOM 0 HD11 LEU B 12 0.601 -11.578 -19.787 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -0.959 -11.714 -18.943 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.446 -10.149 -19.616 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.486 -10.321 -18.736 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.439 -8.893 -18.563 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.270 -9.563 -17.140 1.00 0.00 H new ATOM 682 N GLY B 13 -0.263 -7.646 -14.416 1.00 0.00 N ATOM 683 CA GLY B 13 -1.099 -6.751 -13.566 1.00 0.00 C ATOM 684 C GLY B 13 -2.327 -6.290 -14.354 1.00 0.00 C ATOM 685 O GLY B 13 -3.447 -6.640 -14.035 1.00 0.00 O ATOM 0 H GLY B 13 0.600 -7.230 -14.767 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.411 -7.277 -12.664 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.515 -5.888 -13.246 1.00 0.00 H new ATOM 689 N LYS B 14 -2.130 -5.508 -15.380 1.00 0.00 N ATOM 690 CA LYS B 14 -3.290 -5.028 -16.182 1.00 0.00 C ATOM 691 C LYS B 14 -2.804 -4.357 -17.474 1.00 0.00 C ATOM 692 O LYS B 14 -2.380 -5.019 -18.400 1.00 0.00 O ATOM 693 CB LYS B 14 -4.011 -4.028 -15.275 1.00 0.00 C ATOM 694 CG LYS B 14 -5.244 -3.481 -15.996 1.00 0.00 C ATOM 695 CD LYS B 14 -6.378 -4.508 -15.919 1.00 0.00 C ATOM 696 CE LYS B 14 -7.323 -4.141 -14.773 1.00 0.00 C ATOM 697 NZ LYS B 14 -8.259 -5.293 -14.665 1.00 0.00 N ATOM 0 H LYS B 14 -1.217 -5.181 -15.697 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.950 -5.840 -16.488 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.306 -4.512 -14.344 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.339 -3.211 -15.010 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.558 -2.542 -15.541 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.004 -3.266 -17.037 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.925 -4.533 -16.862 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.969 -5.506 -15.762 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -6.776 -3.988 -13.843 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.858 -3.215 -14.983 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -8.940 -5.116 -13.899 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -8.771 -5.410 -15.563 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.721 -6.159 -14.458 1.00 0.00 H new ATOM 711 N LYS B 15 -2.863 -3.055 -17.551 1.00 0.00 N ATOM 712 CA LYS B 15 -2.402 -2.365 -18.791 1.00 0.00 C ATOM 713 C LYS B 15 -1.509 -1.173 -18.436 1.00 0.00 C ATOM 714 O LYS B 15 -1.827 -0.402 -17.551 1.00 0.00 O ATOM 715 CB LYS B 15 -3.684 -1.889 -19.478 1.00 0.00 C ATOM 716 CG LYS B 15 -4.297 -3.044 -20.271 1.00 0.00 C ATOM 717 CD LYS B 15 -4.151 -2.769 -21.769 1.00 0.00 C ATOM 718 CE LYS B 15 -3.271 -3.846 -22.403 1.00 0.00 C ATOM 719 NZ LYS B 15 -3.276 -3.538 -23.861 1.00 0.00 N ATOM 0 H LYS B 15 -3.209 -2.441 -16.813 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.813 -3.020 -19.433 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.394 -1.527 -18.735 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.464 -1.054 -20.143 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -3.802 -3.980 -20.012 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -5.350 -3.158 -20.012 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -5.132 -2.759 -22.245 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -3.710 -1.785 -21.927 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -2.260 -3.819 -21.997 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -3.666 -4.843 -22.209 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -2.692 -4.235 -24.365 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -4.251 -3.578 -24.221 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -2.888 -2.585 -24.016 1.00 0.00 H new ATOM 733 N PRO B 16 -0.418 -1.064 -19.144 1.00 0.00 N ATOM 734 CA PRO B 16 0.540 0.046 -18.907 1.00 0.00 C ATOM 735 C PRO B 16 -0.035 1.369 -19.419 1.00 0.00 C ATOM 736 O PRO B 16 -0.848 1.398 -20.321 1.00 0.00 O ATOM 737 CB PRO B 16 1.767 -0.363 -19.717 1.00 0.00 C ATOM 738 CG PRO B 16 1.243 -1.269 -20.785 1.00 0.00 C ATOM 739 CD PRO B 16 0.023 -1.953 -20.224 1.00 0.00 C ATOM 0 HA PRO B 16 0.763 0.202 -17.851 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.264 0.507 -20.147 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.500 -0.873 -19.092 1.00 0.00 H new ATOM 0 HG2 PRO B 16 0.990 -0.702 -21.681 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.997 -2.001 -21.074 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.751 -2.074 -20.982 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.261 -2.949 -19.849 1.00 0.00 H new ATOM 747 N ILE B 17 0.385 2.465 -18.849 1.00 0.00 N ATOM 748 CA ILE B 17 -0.130 3.788 -19.301 1.00 0.00 C ATOM 749 C ILE B 17 1.031 4.774 -19.412 1.00 0.00 C ATOM 750 O ILE B 17 2.174 4.419 -19.221 1.00 0.00 O ATOM 751 CB ILE B 17 -1.115 4.259 -18.226 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.837 3.070 -17.577 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.153 5.184 -18.865 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.488 3.529 -16.272 1.00 0.00 C ATOM 0 H ILE B 17 1.064 2.501 -18.088 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.614 3.720 -20.275 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.555 4.788 -17.455 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -2.593 2.674 -18.255 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.131 2.263 -17.381 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.857 5.522 -18.104 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.651 6.046 -19.304 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.692 4.643 -19.643 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -3.002 2.688 -15.807 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.721 3.905 -15.595 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.206 4.322 -16.483 1.00 0.00 H new ATOM 766 N TYR B 18 0.752 6.011 -19.711 1.00 0.00 N ATOM 767 CA TYR B 18 1.851 7.011 -19.824 1.00 0.00 C ATOM 768 C TYR B 18 1.272 8.423 -19.942 1.00 0.00 C ATOM 769 O TYR B 18 1.202 8.990 -21.014 1.00 0.00 O ATOM 770 CB TYR B 18 2.607 6.627 -21.097 1.00 0.00 C ATOM 771 CG TYR B 18 4.008 6.190 -20.739 1.00 0.00 C ATOM 772 CD1 TYR B 18 5.011 7.147 -20.549 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.304 4.828 -20.596 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.310 6.745 -20.217 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.604 4.425 -20.265 1.00 0.00 C ATOM 776 CZ TYR B 18 6.606 5.384 -20.075 1.00 0.00 C ATOM 777 OH TYR B 18 7.886 4.987 -19.749 1.00 0.00 O ATOM 0 H TYR B 18 -0.186 6.373 -19.882 1.00 0.00 H new ATOM 0 HA TYR B 18 2.503 7.011 -18.950 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.085 5.822 -21.614 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.643 7.475 -21.781 1.00 0.00 H new ATOM 0 HD1 TYR B 18 4.783 8.197 -20.659 1.00 0.00 H new ATOM 0 HD2 TYR B 18 3.530 4.089 -20.741 1.00 0.00 H new ATOM 0 HE1 TYR B 18 7.084 7.484 -20.070 1.00 0.00 H new ATOM 0 HE2 TYR B 18 5.833 3.375 -20.156 1.00 0.00 H new ATOM 0 HH TYR B 18 7.920 4.009 -19.688 1.00 0.00 H new ATOM 787 N LYS B 19 0.855 8.995 -18.845 1.00 0.00 N ATOM 788 CA LYS B 19 0.281 10.369 -18.892 1.00 0.00 C ATOM 789 C LYS B 19 0.776 11.191 -17.699 1.00 0.00 C ATOM 790 O LYS B 19 1.017 10.667 -16.629 1.00 0.00 O ATOM 791 CB LYS B 19 -1.233 10.168 -18.814 1.00 0.00 C ATOM 792 CG LYS B 19 -1.748 9.639 -20.154 1.00 0.00 C ATOM 793 CD LYS B 19 -2.850 10.561 -20.678 1.00 0.00 C ATOM 794 CE LYS B 19 -2.844 10.548 -22.209 1.00 0.00 C ATOM 795 NZ LYS B 19 -4.019 11.372 -22.605 1.00 0.00 N ATOM 0 H LYS B 19 0.887 8.570 -17.918 1.00 0.00 H new ATOM 0 HA LYS B 19 0.575 10.909 -19.792 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.477 9.466 -18.016 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.723 11.110 -18.570 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -0.931 9.586 -20.874 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -2.133 8.627 -20.033 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -3.820 10.233 -20.305 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.694 11.576 -20.312 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -1.918 10.966 -22.604 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -2.926 9.532 -22.596 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -4.082 11.411 -23.642 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -4.887 10.947 -22.221 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -3.910 12.335 -22.229 1.00 0.00 H new ATOM 809 N LYS B 20 0.929 12.475 -17.873 1.00 0.00 N ATOM 810 CA LYS B 20 1.407 13.332 -16.750 1.00 0.00 C ATOM 811 C LYS B 20 1.725 14.740 -17.258 1.00 0.00 C ATOM 812 O LYS B 20 2.343 14.914 -18.289 1.00 0.00 O ATOM 813 CB LYS B 20 2.675 12.648 -16.236 1.00 0.00 C ATOM 814 CG LYS B 20 2.480 12.243 -14.774 1.00 0.00 C ATOM 815 CD LYS B 20 2.826 13.427 -13.866 1.00 0.00 C ATOM 816 CE LYS B 20 1.535 14.063 -13.343 1.00 0.00 C ATOM 817 NZ LYS B 20 1.714 15.526 -13.559 1.00 0.00 N ATOM 0 H LYS B 20 0.743 12.969 -18.746 1.00 0.00 H new ATOM 0 HA LYS B 20 0.657 13.438 -15.966 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.898 11.769 -16.841 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.527 13.322 -16.327 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.449 11.931 -14.606 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.114 11.389 -14.534 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.443 13.092 -13.032 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.410 14.164 -14.418 1.00 0.00 H new ATOM 0 HE2 LYS B 20 0.664 13.688 -13.880 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.381 13.835 -12.288 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.869 16.032 -13.225 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 2.547 15.856 -13.030 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.851 15.713 -14.573 1.00 0.00 H new