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+ 145:sc= -0.0284 (180deg=-0.544) 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+ 146:sc= -0.0395 (180deg=-0.548) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 188 N LEU A 12 -4.694 -9.917 -17.936 1.00 0.00 N ATOM 189 CA LEU A 12 -3.993 -8.650 -17.586 1.00 0.00 C ATOM 190 C LEU A 12 -2.921 -8.330 -18.632 1.00 0.00 C ATOM 191 O LEU A 12 -2.480 -9.191 -19.366 1.00 0.00 O ATOM 192 CB LEU A 12 -3.351 -8.915 -16.224 1.00 0.00 C ATOM 193 CG LEU A 12 -4.362 -8.617 -15.116 1.00 0.00 C ATOM 194 CD1 LEU A 12 -5.694 -9.295 -15.442 1.00 0.00 C ATOM 195 CD2 LEU A 12 -3.831 -9.154 -13.785 1.00 0.00 C ATOM 0 HA LEU A 12 -4.672 -7.798 -17.558 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.022 -9.952 -16.161 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.466 -8.292 -16.100 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.512 -7.540 -15.042 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.414 -9.082 -14.652 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.073 -8.915 -16.390 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.545 -10.372 -15.517 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.551 -8.942 -12.994 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.682 -10.231 -13.861 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.882 -8.672 -13.551 1.00 0.00 H new ATOM 207 N GLY A 13 -2.499 -7.097 -18.704 1.00 0.00 N ATOM 208 CA GLY A 13 -1.458 -6.725 -19.703 1.00 0.00 C ATOM 209 C GLY A 13 -0.098 -6.618 -19.009 1.00 0.00 C ATOM 210 O GLY A 13 0.834 -7.323 -19.338 1.00 0.00 O ATOM 0 H GLY A 13 -2.830 -6.333 -18.115 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.416 -7.472 -20.495 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.714 -5.776 -20.174 1.00 0.00 H new ATOM 214 N LYS A 14 0.022 -5.740 -18.050 1.00 0.00 N ATOM 215 CA LYS A 14 1.322 -5.592 -17.338 1.00 0.00 C ATOM 216 C LYS A 14 1.154 -4.691 -16.107 1.00 0.00 C ATOM 217 O LYS A 14 0.577 -5.091 -15.115 1.00 0.00 O ATOM 218 CB LYS A 14 2.264 -4.959 -18.364 1.00 0.00 C ATOM 219 CG LYS A 14 3.662 -4.817 -17.757 1.00 0.00 C ATOM 220 CD LYS A 14 4.341 -6.187 -17.712 1.00 0.00 C ATOM 221 CE LYS A 14 5.682 -6.117 -18.446 1.00 0.00 C ATOM 222 NZ LYS A 14 6.070 -7.536 -18.677 1.00 0.00 N ATOM 0 H LYS A 14 -0.723 -5.121 -17.730 1.00 0.00 H new ATOM 0 HA LYS A 14 1.709 -6.543 -16.972 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.307 -5.575 -19.262 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.886 -3.982 -18.666 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.258 -4.123 -18.349 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.593 -4.400 -16.752 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.496 -6.494 -16.678 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.700 -6.938 -18.174 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.589 -5.575 -19.387 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.431 -5.595 -17.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.981 -7.570 -19.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.158 -8.025 -17.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.342 -8.006 -19.252 1.00 0.00 H new ATOM 236 N LYS A 15 1.649 -3.484 -16.154 1.00 0.00 N ATOM 237 CA LYS A 15 1.507 -2.576 -14.979 1.00 0.00 C ATOM 238 C LYS A 15 1.140 -1.165 -15.443 1.00 0.00 C ATOM 239 O LYS A 15 1.805 -0.599 -16.286 1.00 0.00 O ATOM 240 CB LYS A 15 2.881 -2.581 -14.309 1.00 0.00 C ATOM 241 CG LYS A 15 3.183 -3.980 -13.770 1.00 0.00 C ATOM 242 CD LYS A 15 4.597 -4.009 -13.184 1.00 0.00 C ATOM 243 CE LYS A 15 4.524 -3.824 -11.667 1.00 0.00 C ATOM 244 NZ LYS A 15 5.382 -4.906 -11.108 1.00 0.00 N ATOM 0 H LYS A 15 2.144 -3.088 -16.953 1.00 0.00 H new ATOM 0 HA LYS A 15 0.720 -2.900 -14.298 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.647 -2.283 -15.025 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.904 -1.854 -13.497 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.456 -4.251 -13.005 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.094 -4.716 -14.569 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.082 -4.956 -13.423 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.203 -3.219 -13.629 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.886 -2.840 -11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.498 -3.907 -11.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.384 -4.846 -10.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.009 -5.831 -11.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.354 -4.797 -11.462 1.00 0.00 H new ATOM 258 N PRO A 16 0.088 -0.640 -14.873 1.00 0.00 N ATOM 259 CA PRO A 16 -0.381 0.722 -15.233 1.00 0.00 C ATOM 260 C PRO A 16 0.604 1.780 -14.733 1.00 0.00 C ATOM 261 O PRO A 16 0.688 2.067 -13.555 1.00 0.00 O ATOM 262 CB PRO A 16 -1.727 0.838 -14.524 1.00 0.00 C ATOM 263 CG PRO A 16 -1.645 -0.130 -13.387 1.00 0.00 C ATOM 264 CD PRO A 16 -0.757 -1.258 -13.843 1.00 0.00 C ATOM 0 HA PRO A 16 -0.462 0.878 -16.309 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.900 1.853 -14.167 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.550 0.591 -15.195 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.235 0.350 -12.498 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.635 -0.500 -13.121 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.161 -1.656 -13.022 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.338 -2.087 -14.246 1.00 0.00 H new ATOM 272 N ILE A 17 1.342 2.363 -15.633 1.00 0.00 N ATOM 273 CA ILE A 17 2.324 3.413 -15.241 1.00 0.00 C ATOM 274 C ILE A 17 1.787 4.798 -15.625 1.00 0.00 C ATOM 275 O ILE A 17 0.825 4.919 -16.352 1.00 0.00 O ATOM 276 CB ILE A 17 3.627 3.104 -16.003 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.334 2.411 -17.341 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.508 2.191 -15.150 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.492 2.641 -18.308 1.00 0.00 C ATOM 0 H ILE A 17 1.308 2.157 -16.631 1.00 0.00 H new ATOM 0 HA ILE A 17 2.498 3.416 -14.165 1.00 0.00 H new ATOM 0 HB ILE A 17 4.138 4.046 -16.204 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.187 1.343 -17.183 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.409 2.800 -17.768 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.431 1.971 -15.687 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.745 2.689 -14.210 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.977 1.262 -14.944 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.278 2.147 -19.256 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.618 3.710 -18.477 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.408 2.230 -17.883 1.00 0.00 H new ATOM 291 N TYR A 18 2.394 5.842 -15.137 1.00 0.00 N ATOM 292 CA TYR A 18 1.904 7.210 -15.474 1.00 0.00 C ATOM 293 C TYR A 18 3.066 8.205 -15.507 1.00 0.00 C ATOM 294 O TYR A 18 3.616 8.568 -14.485 1.00 0.00 O ATOM 295 CB TYR A 18 0.932 7.567 -14.349 1.00 0.00 C ATOM 296 CG TYR A 18 -0.465 7.704 -14.908 1.00 0.00 C ATOM 297 CD1 TYR A 18 -0.798 8.812 -15.697 1.00 0.00 C ATOM 298 CD2 TYR A 18 -1.428 6.729 -14.632 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.094 8.942 -16.211 1.00 0.00 C ATOM 300 CE2 TYR A 18 -2.724 6.858 -15.145 1.00 0.00 C ATOM 301 CZ TYR A 18 -3.057 7.965 -15.934 1.00 0.00 C ATOM 302 OH TYR A 18 -4.335 8.093 -16.439 1.00 0.00 O ATOM 0 H TYR A 18 3.206 5.810 -14.521 1.00 0.00 H new ATOM 0 HA TYR A 18 1.432 7.245 -16.456 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.952 6.795 -13.579 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.237 8.499 -13.874 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.055 9.567 -15.909 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.172 5.875 -14.022 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.350 9.796 -16.821 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.467 6.103 -14.932 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.878 7.329 -16.153 1.00 0.00 H new ATOM 312 N LYS A 19 3.442 8.653 -16.673 1.00 0.00 N ATOM 313 CA LYS A 19 4.564 9.628 -16.770 1.00 0.00 C ATOM 314 C LYS A 19 4.529 10.338 -18.127 1.00 0.00 C ATOM 315 O LYS A 19 3.517 10.362 -18.798 1.00 0.00 O ATOM 316 CB LYS A 19 5.835 8.788 -16.634 1.00 0.00 C ATOM 317 CG LYS A 19 6.394 8.936 -15.218 1.00 0.00 C ATOM 318 CD LYS A 19 6.835 7.566 -14.697 1.00 0.00 C ATOM 319 CE LYS A 19 8.347 7.570 -14.464 1.00 0.00 C ATOM 320 NZ LYS A 19 8.557 8.504 -13.322 1.00 0.00 N ATOM 0 H LYS A 19 3.021 8.386 -17.563 1.00 0.00 H new ATOM 0 HA LYS A 19 4.507 10.402 -16.005 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.616 7.741 -16.842 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.577 9.110 -17.365 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.238 9.625 -15.219 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.637 9.361 -14.559 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.314 7.334 -13.768 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.569 6.790 -15.414 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.713 6.571 -14.229 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.883 7.905 -15.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.343 8.161 -12.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.784 9.451 -13.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.690 8.552 -12.749 1.00 0.00 H new ATOM 334 N LYS A 20 5.625 10.915 -18.536 1.00 0.00 N ATOM 335 CA LYS A 20 5.652 11.620 -19.848 1.00 0.00 C ATOM 336 C LYS A 20 6.965 12.391 -20.009 1.00 0.00 C ATOM 337 O LYS A 20 7.873 12.261 -19.211 1.00 0.00 O ATOM 338 CB LYS A 20 4.465 12.584 -19.808 1.00 0.00 C ATOM 339 CG LYS A 20 3.464 12.208 -20.901 1.00 0.00 C ATOM 340 CD LYS A 20 2.511 13.379 -21.146 1.00 0.00 C ATOM 341 CE LYS A 20 2.347 13.599 -22.652 1.00 0.00 C ATOM 342 NZ LYS A 20 1.549 14.850 -22.774 1.00 0.00 N ATOM 0 H LYS A 20 6.504 10.929 -18.018 1.00 0.00 H new ATOM 0 HA LYS A 20 5.586 10.928 -20.688 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.984 12.545 -18.831 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.810 13.608 -19.953 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.992 11.956 -21.821 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.901 11.323 -20.604 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.542 13.174 -20.690 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.900 14.282 -20.676 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.315 13.698 -23.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.836 12.758 -23.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.395 15.067 -23.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.631 14.723 -22.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.063 15.635 -22.325 1.00 0.00 H new ATOM 663 N LEU B 12 0.422 -10.871 -14.975 1.00 0.00 N ATOM 664 CA LEU B 12 0.316 -9.478 -15.495 1.00 0.00 C ATOM 665 C LEU B 12 -0.490 -8.610 -14.526 1.00 0.00 C ATOM 666 O LEU B 12 -1.234 -9.108 -13.704 1.00 0.00 O ATOM 667 CB LEU B 12 -0.415 -9.609 -16.832 1.00 0.00 C ATOM 668 CG LEU B 12 0.597 -9.905 -17.941 1.00 0.00 C ATOM 669 CD1 LEU B 12 1.524 -11.039 -17.498 1.00 0.00 C ATOM 670 CD2 LEU B 12 -0.148 -10.323 -19.211 1.00 0.00 C ATOM 0 HA LEU B 12 1.291 -9.005 -15.608 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -1.154 -10.408 -16.777 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -0.956 -8.689 -17.055 1.00 0.00 H new ATOM 0 HG LEU B 12 1.188 -9.011 -18.142 1.00 0.00 H new ATOM 0 HD11 LEU B 12 2.245 -11.250 -18.288 1.00 0.00 H new ATOM 0 HD12 LEU B 12 2.054 -10.743 -16.593 1.00 0.00 H new ATOM 0 HD13 LEU B 12 0.934 -11.933 -17.297 1.00 0.00 H new ATOM 0 HD21 LEU B 12 0.572 -10.534 -20.002 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -0.738 -11.217 -19.009 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -0.809 -9.516 -19.528 1.00 0.00 H new ATOM 682 N GLY B 13 -0.348 -7.316 -14.614 1.00 0.00 N ATOM 683 CA GLY B 13 -1.107 -6.419 -13.696 1.00 0.00 C ATOM 684 C GLY B 13 -2.311 -5.831 -14.434 1.00 0.00 C ATOM 685 O GLY B 13 -3.445 -6.030 -14.048 1.00 0.00 O ATOM 0 H GLY B 13 0.260 -6.841 -15.281 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.441 -6.976 -12.820 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.461 -5.618 -13.337 1.00 0.00 H new ATOM 689 N LYS B 14 -2.074 -5.109 -15.496 1.00 0.00 N ATOM 690 CA LYS B 14 -3.208 -4.510 -16.256 1.00 0.00 C ATOM 691 C LYS B 14 -2.707 -3.923 -17.582 1.00 0.00 C ATOM 692 O LYS B 14 -2.381 -4.646 -18.502 1.00 0.00 O ATOM 693 CB LYS B 14 -3.765 -3.419 -15.339 1.00 0.00 C ATOM 694 CG LYS B 14 -4.986 -2.774 -15.997 1.00 0.00 C ATOM 695 CD LYS B 14 -6.183 -3.721 -15.893 1.00 0.00 C ATOM 696 CE LYS B 14 -7.348 -3.000 -15.211 1.00 0.00 C ATOM 697 NZ LYS B 14 -8.294 -4.082 -14.820 1.00 0.00 N ATOM 0 H LYS B 14 -1.146 -4.909 -15.869 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.972 -5.243 -16.515 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.041 -3.846 -14.375 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.001 -2.665 -15.147 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.216 -1.826 -15.511 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.774 -2.553 -17.043 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.481 -4.057 -16.886 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.909 -4.610 -15.324 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.009 -2.438 -14.341 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.821 -2.287 -15.886 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.121 -3.666 -14.345 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -8.605 -4.595 -15.669 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.818 -4.741 -14.172 1.00 0.00 H new ATOM 711 N LYS B 15 -2.642 -2.623 -17.695 1.00 0.00 N ATOM 712 CA LYS B 15 -2.161 -2.011 -18.966 1.00 0.00 C ATOM 713 C LYS B 15 -1.218 -0.843 -18.666 1.00 0.00 C ATOM 714 O LYS B 15 -1.558 0.048 -17.917 1.00 0.00 O ATOM 715 CB LYS B 15 -3.426 -1.514 -19.668 1.00 0.00 C ATOM 716 CG LYS B 15 -4.307 -2.708 -20.041 1.00 0.00 C ATOM 717 CD LYS B 15 -5.614 -2.206 -20.658 1.00 0.00 C ATOM 718 CE LYS B 15 -5.512 -2.255 -22.184 1.00 0.00 C ATOM 719 NZ LYS B 15 -6.762 -2.930 -22.631 1.00 0.00 N ATOM 0 H LYS B 15 -2.901 -1.961 -16.964 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.604 -2.718 -19.581 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -3.974 -0.835 -19.015 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.161 -0.951 -20.563 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -3.784 -3.353 -20.747 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -4.517 -3.309 -19.156 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -6.448 -2.821 -20.319 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -5.815 -1.186 -20.329 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -5.431 -1.254 -22.607 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -4.629 -2.808 -22.503 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -6.766 -3.001 -23.669 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -6.808 -3.883 -22.218 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -7.586 -2.377 -22.319 1.00 0.00 H new ATOM 733 N PRO B 16 -0.058 -0.889 -19.268 1.00 0.00 N ATOM 734 CA PRO B 16 0.952 0.180 -19.063 1.00 0.00 C ATOM 735 C PRO B 16 0.496 1.486 -19.714 1.00 0.00 C ATOM 736 O PRO B 16 0.510 1.637 -20.920 1.00 0.00 O ATOM 737 CB PRO B 16 2.201 -0.373 -19.744 1.00 0.00 C ATOM 738 CG PRO B 16 1.686 -1.345 -20.757 1.00 0.00 C ATOM 739 CD PRO B 16 0.417 -1.925 -20.192 1.00 0.00 C ATOM 0 HA PRO B 16 1.119 0.417 -18.012 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.779 0.422 -20.216 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.859 -0.862 -19.026 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.495 -0.848 -21.708 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.418 -2.129 -20.949 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.313 -2.129 -20.975 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.602 -2.867 -19.676 1.00 0.00 H new ATOM 747 N ILE B 17 0.099 2.431 -18.911 1.00 0.00 N ATOM 748 CA ILE B 17 -0.356 3.744 -19.454 1.00 0.00 C ATOM 749 C ILE B 17 0.727 4.805 -19.227 1.00 0.00 C ATOM 750 O ILE B 17 1.670 4.594 -18.493 1.00 0.00 O ATOM 751 CB ILE B 17 -1.646 4.111 -18.696 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.637 3.525 -17.277 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.853 3.560 -19.455 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.562 4.340 -16.376 1.00 0.00 C ATOM 0 H ILE B 17 0.069 2.352 -17.895 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.542 3.690 -20.527 1.00 0.00 H new ATOM 0 HB ILE B 17 -1.705 5.197 -18.625 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -1.961 2.485 -17.301 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -0.623 3.534 -16.876 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -3.767 3.818 -18.921 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -2.882 3.993 -20.455 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.771 2.476 -19.531 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.552 3.920 -15.370 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -2.218 5.374 -16.341 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.577 4.308 -16.773 1.00 0.00 H new ATOM 766 N TYR B 18 0.607 5.941 -19.854 1.00 0.00 N ATOM 767 CA TYR B 18 1.641 7.001 -19.671 1.00 0.00 C ATOM 768 C TYR B 18 1.009 8.391 -19.791 1.00 0.00 C ATOM 769 O TYR B 18 0.639 8.825 -20.863 1.00 0.00 O ATOM 770 CB TYR B 18 2.641 6.773 -20.804 1.00 0.00 C ATOM 771 CG TYR B 18 3.979 6.373 -20.228 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.771 7.321 -19.570 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.430 5.055 -20.359 1.00 0.00 C ATOM 774 CE1 TYR B 18 6.013 6.951 -19.042 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.671 4.684 -19.830 1.00 0.00 C ATOM 776 CZ TYR B 18 6.464 5.632 -19.172 1.00 0.00 C ATOM 777 OH TYR B 18 7.688 5.267 -18.651 1.00 0.00 O ATOM 0 H TYR B 18 -0.159 6.183 -20.483 1.00 0.00 H new ATOM 0 HA TYR B 18 2.111 6.951 -18.689 1.00 0.00 H new ATOM 0 HB2 TYR B 18 2.275 5.995 -21.474 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.746 7.681 -21.398 1.00 0.00 H new ATOM 0 HD1 TYR B 18 4.423 8.339 -19.470 1.00 0.00 H new ATOM 0 HD2 TYR B 18 3.820 4.324 -20.869 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.624 7.683 -18.534 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.017 3.666 -19.929 1.00 0.00 H new ATOM 0 HH TYR B 18 7.848 4.316 -18.827 1.00 0.00 H new ATOM 787 N LYS B 19 0.890 9.093 -18.698 1.00 0.00 N ATOM 788 CA LYS B 19 0.291 10.457 -18.750 1.00 0.00 C ATOM 789 C LYS B 19 0.660 11.243 -17.489 1.00 0.00 C ATOM 790 O LYS B 19 1.606 10.917 -16.798 1.00 0.00 O ATOM 791 CB LYS B 19 -1.219 10.224 -18.818 1.00 0.00 C ATOM 792 CG LYS B 19 -1.702 10.422 -20.257 1.00 0.00 C ATOM 793 CD LYS B 19 -2.695 9.316 -20.619 1.00 0.00 C ATOM 794 CE LYS B 19 -4.068 9.932 -20.892 1.00 0.00 C ATOM 795 NZ LYS B 19 -3.893 10.722 -22.143 1.00 0.00 N ATOM 0 H LYS B 19 1.181 8.782 -17.771 1.00 0.00 H new ATOM 0 HA LYS B 19 0.651 11.036 -19.601 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.458 9.216 -18.478 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.735 10.915 -18.152 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.175 11.398 -20.362 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -0.854 10.403 -20.942 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -2.347 8.774 -21.498 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.764 8.594 -19.805 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -4.829 9.161 -21.015 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -4.387 10.567 -20.066 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -4.771 10.690 -22.699 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -3.671 11.709 -21.902 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -3.114 10.319 -22.702 1.00 0.00 H new ATOM 809 N LYS B 20 -0.077 12.274 -17.182 1.00 0.00 N ATOM 810 CA LYS B 20 0.234 13.078 -15.967 1.00 0.00 C ATOM 811 C LYS B 20 -0.625 14.346 -15.937 1.00 0.00 C ATOM 812 O LYS B 20 -1.524 14.517 -16.737 1.00 0.00 O ATOM 813 CB LYS B 20 1.715 13.435 -16.092 1.00 0.00 C ATOM 814 CG LYS B 20 2.492 12.806 -14.933 1.00 0.00 C ATOM 815 CD LYS B 20 3.858 13.483 -14.807 1.00 0.00 C ATOM 816 CE LYS B 20 4.140 13.793 -13.335 1.00 0.00 C ATOM 817 NZ LYS B 20 5.396 14.593 -13.344 1.00 0.00 N ATOM 0 H LYS B 20 -0.882 12.595 -17.720 1.00 0.00 H new ATOM 0 HA LYS B 20 0.025 12.531 -15.047 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.107 13.076 -17.044 1.00 0.00 H new ATOM 0 HB3 LYS B 20 1.841 14.518 -16.083 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.933 12.916 -14.004 1.00 0.00 H new ATOM 0 HG3 LYS B 20 2.619 11.737 -15.104 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.636 12.834 -15.208 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.876 14.402 -15.393 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.319 14.352 -12.885 1.00 0.00 H new ATOM 0 HE3 LYS B 20 4.259 12.878 -12.755 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 5.655 14.844 -12.368 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 6.161 14.033 -13.772 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 5.251 15.461 -13.898 1.00 0.00 H new