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+ 139:sc= -0.306 (180deg=-1.77!) 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+ 139:sc= -0.284 (180deg=-1.81!) 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 -3.661 -10.436 -19.776 1.00 0.00 N ATOM 189 CA LEU A 12 -2.812 -9.513 -18.971 1.00 0.00 C ATOM 190 C LEU A 12 -1.808 -8.795 -19.876 1.00 0.00 C ATOM 191 O LEU A 12 -1.775 -9.003 -21.072 1.00 0.00 O ATOM 192 CB LEU A 12 -2.083 -10.410 -17.968 1.00 0.00 C ATOM 193 CG LEU A 12 -1.553 -11.654 -18.684 1.00 0.00 C ATOM 194 CD1 LEU A 12 -0.451 -11.248 -19.664 1.00 0.00 C ATOM 195 CD2 LEU A 12 -0.981 -12.630 -17.652 1.00 0.00 C ATOM 0 HA LEU A 12 -3.401 -8.743 -18.473 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.259 -9.864 -17.508 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.761 -10.701 -17.165 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.366 -12.134 -19.229 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.073 -12.134 -20.174 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.856 -10.551 -20.398 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.362 -10.769 -19.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.603 -13.517 -18.160 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.168 -12.149 -17.108 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.764 -12.920 -16.952 1.00 0.00 H new ATOM 207 N GLY A 13 -0.988 -7.950 -19.312 1.00 0.00 N ATOM 208 CA GLY A 13 0.013 -7.218 -20.139 1.00 0.00 C ATOM 209 C GLY A 13 1.240 -6.893 -19.285 1.00 0.00 C ATOM 210 O GLY A 13 2.257 -7.551 -19.366 1.00 0.00 O ATOM 0 H GLY A 13 -0.968 -7.735 -18.315 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.304 -7.824 -20.997 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.425 -6.300 -20.530 1.00 0.00 H new ATOM 214 N LYS A 14 1.151 -5.882 -18.464 1.00 0.00 N ATOM 215 CA LYS A 14 2.307 -5.516 -17.603 1.00 0.00 C ATOM 216 C LYS A 14 1.821 -4.771 -16.355 1.00 0.00 C ATOM 217 O LYS A 14 1.379 -5.373 -15.396 1.00 0.00 O ATOM 218 CB LYS A 14 3.185 -4.616 -18.475 1.00 0.00 C ATOM 219 CG LYS A 14 4.192 -5.472 -19.247 1.00 0.00 C ATOM 220 CD LYS A 14 4.987 -6.338 -18.268 1.00 0.00 C ATOM 221 CE LYS A 14 6.417 -6.512 -18.782 1.00 0.00 C ATOM 222 NZ LYS A 14 6.998 -5.140 -18.776 1.00 0.00 N ATOM 0 H LYS A 14 0.325 -5.294 -18.354 1.00 0.00 H new ATOM 0 HA LYS A 14 2.856 -6.389 -17.250 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.565 -4.050 -19.170 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.710 -3.891 -17.853 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.671 -6.104 -19.967 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.868 -4.833 -19.815 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.998 -5.873 -17.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.509 -7.311 -18.156 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.987 -7.185 -18.142 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.427 -6.941 -19.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.978 -5.180 -18.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.987 -4.754 -19.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.435 -4.527 -18.152 1.00 0.00 H new ATOM 236 N LYS A 15 1.895 -3.469 -16.356 1.00 0.00 N ATOM 237 CA LYS A 15 1.435 -2.694 -15.167 1.00 0.00 C ATOM 238 C LYS A 15 1.126 -1.250 -15.564 1.00 0.00 C ATOM 239 O LYS A 15 1.763 -0.696 -16.436 1.00 0.00 O ATOM 240 CB LYS A 15 2.606 -2.742 -14.185 1.00 0.00 C ATOM 241 CG LYS A 15 2.697 -4.138 -13.564 1.00 0.00 C ATOM 242 CD LYS A 15 3.624 -4.097 -12.348 1.00 0.00 C ATOM 243 CE LYS A 15 4.674 -5.204 -12.469 1.00 0.00 C ATOM 244 NZ LYS A 15 5.899 -4.642 -11.835 1.00 0.00 N ATOM 0 H LYS A 15 2.254 -2.907 -17.128 1.00 0.00 H new ATOM 0 HA LYS A 15 0.523 -3.105 -14.734 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.536 -2.500 -14.700 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.470 -1.994 -13.404 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.706 -4.481 -13.267 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.074 -4.850 -14.298 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.112 -3.124 -12.282 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.047 -4.227 -11.433 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.349 -6.113 -11.963 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.854 -5.466 -13.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.666 -5.343 -11.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.188 -3.781 -12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.700 -4.409 -10.841 1.00 0.00 H new ATOM 258 N PRO A 16 0.151 -0.687 -14.902 1.00 0.00 N ATOM 259 CA PRO A 16 -0.259 0.713 -15.183 1.00 0.00 C ATOM 260 C PRO A 16 0.819 1.690 -14.711 1.00 0.00 C ATOM 261 O PRO A 16 1.041 1.871 -13.530 1.00 0.00 O ATOM 262 CB PRO A 16 -1.545 0.876 -14.377 1.00 0.00 C ATOM 263 CG PRO A 16 -1.443 -0.136 -13.282 1.00 0.00 C ATOM 264 CD PRO A 16 -0.653 -1.293 -13.835 1.00 0.00 C ATOM 0 HA PRO A 16 -0.402 0.917 -16.244 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.634 1.885 -13.975 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.425 0.701 -14.996 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.948 0.288 -12.408 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.433 -0.461 -12.962 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.025 -1.750 -13.071 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.306 -2.076 -14.221 1.00 0.00 H new ATOM 272 N ILE A 17 1.485 2.323 -15.635 1.00 0.00 N ATOM 273 CA ILE A 17 2.550 3.296 -15.262 1.00 0.00 C ATOM 274 C ILE A 17 2.065 4.725 -15.519 1.00 0.00 C ATOM 275 O ILE A 17 1.142 4.948 -16.277 1.00 0.00 O ATOM 276 CB ILE A 17 3.756 2.963 -16.154 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.288 2.540 -17.551 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.556 1.823 -15.523 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.381 2.842 -18.575 1.00 0.00 C ATOM 0 H ILE A 17 1.337 2.208 -16.638 1.00 0.00 H new ATOM 0 HA ILE A 17 2.811 3.229 -14.206 1.00 0.00 H new ATOM 0 HB ILE A 17 4.382 3.851 -16.244 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.053 1.476 -17.559 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.373 3.071 -17.814 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.412 1.586 -16.155 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.906 2.127 -14.537 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.921 0.942 -15.427 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.044 2.540 -19.567 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.595 3.911 -18.575 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.285 2.291 -18.315 1.00 0.00 H new ATOM 291 N TYR A 18 2.668 5.696 -14.892 1.00 0.00 N ATOM 292 CA TYR A 18 2.227 7.104 -15.105 1.00 0.00 C ATOM 293 C TYR A 18 3.407 7.976 -15.544 1.00 0.00 C ATOM 294 O TYR A 18 4.197 8.423 -14.736 1.00 0.00 O ATOM 295 CB TYR A 18 1.697 7.562 -13.745 1.00 0.00 C ATOM 296 CG TYR A 18 0.368 8.255 -13.927 1.00 0.00 C ATOM 297 CD1 TYR A 18 -0.579 7.732 -14.817 1.00 0.00 C ATOM 298 CD2 TYR A 18 0.081 9.420 -13.207 1.00 0.00 C ATOM 299 CE1 TYR A 18 -1.811 8.375 -14.986 1.00 0.00 C ATOM 300 CE2 TYR A 18 -1.151 10.063 -13.375 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.097 9.540 -14.264 1.00 0.00 C ATOM 302 OH TYR A 18 -3.312 10.174 -14.430 1.00 0.00 O ATOM 0 H TYR A 18 3.445 5.577 -14.243 1.00 0.00 H new ATOM 0 HA TYR A 18 1.472 7.183 -15.887 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.584 6.706 -13.080 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.410 8.239 -13.275 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.359 6.833 -15.373 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.811 9.824 -12.521 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.541 7.973 -15.673 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.371 10.962 -12.819 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.349 10.966 -13.854 1.00 0.00 H new ATOM 312 N LYS A 19 3.526 8.225 -16.819 1.00 0.00 N ATOM 313 CA LYS A 19 4.649 9.072 -17.312 1.00 0.00 C ATOM 314 C LYS A 19 4.172 9.954 -18.469 1.00 0.00 C ATOM 315 O LYS A 19 3.459 9.510 -19.347 1.00 0.00 O ATOM 316 CB LYS A 19 5.711 8.083 -17.793 1.00 0.00 C ATOM 317 CG LYS A 19 6.987 8.262 -16.968 1.00 0.00 C ATOM 318 CD LYS A 19 6.779 7.676 -15.571 1.00 0.00 C ATOM 319 CE LYS A 19 6.953 8.777 -14.522 1.00 0.00 C ATOM 320 NZ LYS A 19 8.290 8.523 -13.918 1.00 0.00 N ATOM 0 H LYS A 19 2.894 7.879 -17.541 1.00 0.00 H new ATOM 0 HA LYS A 19 5.035 9.738 -16.541 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.343 7.062 -17.696 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.923 8.246 -18.850 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.824 7.766 -17.461 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.241 9.320 -16.896 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.783 7.239 -15.493 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.494 6.873 -15.392 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.906 9.767 -14.977 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.165 8.734 -13.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.483 9.238 -13.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.302 7.576 -13.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.020 8.577 -14.656 1.00 0.00 H new ATOM 334 N LYS A 20 4.557 11.200 -18.475 1.00 0.00 N ATOM 335 CA LYS A 20 4.125 12.109 -19.574 1.00 0.00 C ATOM 336 C LYS A 20 4.566 13.544 -19.278 1.00 0.00 C ATOM 337 O LYS A 20 4.502 14.005 -18.154 1.00 0.00 O ATOM 338 CB LYS A 20 2.599 12.010 -19.593 1.00 0.00 C ATOM 339 CG LYS A 20 2.132 11.594 -20.990 1.00 0.00 C ATOM 340 CD LYS A 20 1.650 12.829 -21.755 1.00 0.00 C ATOM 341 CE LYS A 20 2.183 12.782 -23.189 1.00 0.00 C ATOM 342 NZ LYS A 20 1.541 13.939 -23.874 1.00 0.00 N ATOM 0 H LYS A 20 5.152 11.628 -17.766 1.00 0.00 H new ATOM 0 HA LYS A 20 4.563 11.834 -20.533 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.262 11.283 -18.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.158 12.969 -19.321 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.948 11.114 -21.530 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.327 10.863 -20.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.561 12.863 -21.762 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.994 13.735 -21.257 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.270 12.864 -23.210 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.925 11.842 -23.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.857 13.975 -24.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.507 13.830 -23.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.810 14.821 -23.392 1.00 0.00 H new ATOM 663 N LEU B 12 -0.683 -10.676 -13.116 1.00 0.00 N ATOM 664 CA LEU B 12 -1.082 -9.586 -14.049 1.00 0.00 C ATOM 665 C LEU B 12 -1.663 -8.405 -13.265 1.00 0.00 C ATOM 666 O LEU B 12 -1.748 -8.433 -12.053 1.00 0.00 O ATOM 667 CB LEU B 12 -2.150 -10.203 -14.954 1.00 0.00 C ATOM 668 CG LEU B 12 -3.137 -11.008 -14.108 1.00 0.00 C ATOM 669 CD1 LEU B 12 -3.936 -10.058 -13.214 1.00 0.00 C ATOM 670 CD2 LEU B 12 -4.096 -11.767 -15.029 1.00 0.00 C ATOM 0 HA LEU B 12 -0.236 -9.205 -14.621 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -2.677 -9.419 -15.498 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -1.682 -10.848 -15.698 1.00 0.00 H new ATOM 0 HG LEU B 12 -2.589 -11.717 -13.487 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -4.640 -10.632 -12.611 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -3.254 -9.516 -12.559 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -4.484 -9.349 -13.835 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.800 -12.341 -14.427 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.643 -11.057 -15.649 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.528 -12.444 -15.667 1.00 0.00 H new ATOM 682 N GLY B 13 -2.062 -7.367 -13.948 1.00 0.00 N ATOM 683 CA GLY B 13 -2.636 -6.186 -13.243 1.00 0.00 C ATOM 684 C GLY B 13 -3.631 -5.477 -14.163 1.00 0.00 C ATOM 685 O GLY B 13 -4.830 -5.628 -14.030 1.00 0.00 O ATOM 0 H GLY B 13 -2.015 -7.286 -14.964 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -3.134 -6.503 -12.326 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.840 -5.500 -12.953 1.00 0.00 H new ATOM 689 N LYS B 14 -3.144 -4.708 -15.098 1.00 0.00 N ATOM 690 CA LYS B 14 -4.060 -3.994 -16.028 1.00 0.00 C ATOM 691 C LYS B 14 -3.338 -3.682 -17.343 1.00 0.00 C ATOM 692 O LYS B 14 -3.220 -4.525 -18.210 1.00 0.00 O ATOM 693 CB LYS B 14 -4.450 -2.708 -15.295 1.00 0.00 C ATOM 694 CG LYS B 14 -5.704 -2.956 -14.453 1.00 0.00 C ATOM 695 CD LYS B 14 -6.816 -3.514 -15.342 1.00 0.00 C ATOM 696 CE LYS B 14 -8.172 -3.003 -14.848 1.00 0.00 C ATOM 697 NZ LYS B 14 -8.116 -1.527 -15.036 1.00 0.00 N ATOM 0 H LYS B 14 -2.150 -4.544 -15.257 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.937 -4.588 -16.287 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.630 -2.379 -14.656 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.635 -1.910 -16.014 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.481 -3.657 -13.648 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -6.030 -2.027 -13.985 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.656 -3.210 -16.376 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.798 -4.604 -15.324 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -8.991 -3.443 -15.417 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -8.335 -3.262 -13.802 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.029 -1.189 -15.401 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -7.916 -1.068 -14.124 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.364 -1.292 -15.715 1.00 0.00 H new ATOM 711 N LYS B 15 -2.853 -2.481 -17.503 1.00 0.00 N ATOM 712 CA LYS B 15 -2.141 -2.126 -18.763 1.00 0.00 C ATOM 713 C LYS B 15 -1.237 -0.912 -18.536 1.00 0.00 C ATOM 714 O LYS B 15 -1.557 -0.040 -17.755 1.00 0.00 O ATOM 715 CB LYS B 15 -3.248 -1.791 -19.764 1.00 0.00 C ATOM 716 CG LYS B 15 -3.938 -3.080 -20.213 1.00 0.00 C ATOM 717 CD LYS B 15 -4.794 -2.799 -21.449 1.00 0.00 C ATOM 718 CE LYS B 15 -6.209 -3.333 -21.224 1.00 0.00 C ATOM 719 NZ LYS B 15 -7.099 -2.386 -21.954 1.00 0.00 N ATOM 0 H LYS B 15 -2.919 -1.730 -16.816 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.502 -2.935 -19.118 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -3.974 -1.118 -19.308 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -2.829 -1.271 -20.626 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -3.194 -3.843 -20.439 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -4.560 -3.471 -19.408 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -4.826 -1.727 -21.646 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -4.351 -3.271 -22.326 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -6.313 -4.348 -21.607 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -6.454 -3.366 -20.162 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -8.089 -2.687 -21.846 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -6.983 -1.429 -21.563 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -6.847 -2.380 -22.963 1.00 0.00 H new ATOM 733 N PRO B 16 -0.135 -0.900 -19.235 1.00 0.00 N ATOM 734 CA PRO B 16 0.836 0.217 -19.115 1.00 0.00 C ATOM 735 C PRO B 16 0.262 1.494 -19.731 1.00 0.00 C ATOM 736 O PRO B 16 0.106 1.607 -20.929 1.00 0.00 O ATOM 737 CB PRO B 16 2.049 -0.278 -19.900 1.00 0.00 C ATOM 738 CG PRO B 16 1.498 -1.277 -20.865 1.00 0.00 C ATOM 739 CD PRO B 16 0.307 -1.913 -20.198 1.00 0.00 C ATOM 0 HA PRO B 16 1.079 0.467 -18.082 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.545 0.542 -20.420 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.789 -0.732 -19.240 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.207 -0.794 -21.798 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.248 -2.028 -21.115 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -0.476 -2.149 -20.918 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.576 -2.846 -19.703 1.00 0.00 H new ATOM 747 N ILE B 17 -0.047 2.456 -18.909 1.00 0.00 N ATOM 748 CA ILE B 17 -0.609 3.736 -19.426 1.00 0.00 C ATOM 749 C ILE B 17 0.443 4.843 -19.330 1.00 0.00 C ATOM 750 O ILE B 17 1.392 4.746 -18.581 1.00 0.00 O ATOM 751 CB ILE B 17 -1.818 4.056 -18.533 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.536 3.648 -17.082 1.00 0.00 C ATOM 753 CG2 ILE B 17 -3.043 3.294 -19.041 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.370 4.505 -16.132 1.00 0.00 C ATOM 0 H ILE B 17 0.066 2.412 -17.896 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.903 3.659 -20.473 1.00 0.00 H new ATOM 0 HB ILE B 17 -2.005 5.129 -18.569 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -1.773 2.594 -16.938 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -0.476 3.769 -16.860 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -3.901 3.521 -18.408 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -3.259 3.595 -20.066 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.843 2.223 -19.011 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.166 4.211 -15.102 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -2.111 5.555 -16.267 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.429 4.361 -16.347 1.00 0.00 H new ATOM 766 N TYR B 18 0.290 5.895 -20.087 1.00 0.00 N ATOM 767 CA TYR B 18 1.292 6.998 -20.034 1.00 0.00 C ATOM 768 C TYR B 18 0.606 8.334 -19.736 1.00 0.00 C ATOM 769 O TYR B 18 0.058 8.971 -20.613 1.00 0.00 O ATOM 770 CB TYR B 18 1.929 7.020 -21.423 1.00 0.00 C ATOM 771 CG TYR B 18 3.431 7.101 -21.291 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.091 6.338 -20.319 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.165 7.938 -22.140 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.484 6.413 -20.197 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.558 8.013 -22.017 1.00 0.00 C ATOM 776 CZ TYR B 18 6.217 7.251 -21.045 1.00 0.00 C ATOM 777 OH TYR B 18 7.590 7.325 -20.925 1.00 0.00 O ATOM 0 H TYR B 18 -0.482 6.039 -20.738 1.00 0.00 H new ATOM 0 HA TYR B 18 2.030 6.843 -19.247 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.650 6.123 -21.976 1.00 0.00 H new ATOM 0 HB3 TYR B 18 1.557 7.873 -21.991 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.526 5.692 -19.664 1.00 0.00 H new ATOM 0 HD2 TYR B 18 3.657 8.526 -22.890 1.00 0.00 H new ATOM 0 HE1 TYR B 18 5.993 5.824 -19.448 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.124 8.659 -22.672 1.00 0.00 H new ATOM 0 HH TYR B 18 7.943 7.952 -21.590 1.00 0.00 H new ATOM 787 N LYS B 19 0.637 8.763 -18.504 1.00 0.00 N ATOM 788 CA LYS B 19 -0.006 10.058 -18.147 1.00 0.00 C ATOM 789 C LYS B 19 0.830 10.788 -17.094 1.00 0.00 C ATOM 790 O LYS B 19 1.311 10.194 -16.149 1.00 0.00 O ATOM 791 CB LYS B 19 -1.375 9.679 -17.579 1.00 0.00 C ATOM 792 CG LYS B 19 -2.476 10.281 -18.454 1.00 0.00 C ATOM 793 CD LYS B 19 -2.575 9.497 -19.764 1.00 0.00 C ATOM 794 CE LYS B 19 -2.294 10.432 -20.942 1.00 0.00 C ATOM 795 NZ LYS B 19 -3.627 10.697 -21.547 1.00 0.00 N ATOM 0 H LYS B 19 1.081 8.271 -17.728 1.00 0.00 H new ATOM 0 HA LYS B 19 -0.093 10.727 -19.003 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.477 8.594 -17.542 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.469 10.043 -16.556 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -3.430 10.252 -17.928 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -2.258 11.329 -18.661 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -1.861 8.673 -19.762 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -3.568 9.058 -19.863 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -1.821 11.356 -20.609 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -1.619 9.969 -21.661 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -3.518 11.332 -22.363 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -4.050 9.800 -21.861 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -4.246 11.144 -20.841 1.00 0.00 H new ATOM 809 N LYS B 20 1.010 12.071 -17.248 1.00 0.00 N ATOM 810 CA LYS B 20 1.816 12.836 -16.257 1.00 0.00 C ATOM 811 C LYS B 20 2.017 14.276 -16.736 1.00 0.00 C ATOM 812 O LYS B 20 2.239 14.527 -17.905 1.00 0.00 O ATOM 813 CB LYS B 20 3.156 12.104 -16.184 1.00 0.00 C ATOM 814 CG LYS B 20 3.441 11.702 -14.735 1.00 0.00 C ATOM 815 CD LYS B 20 4.421 12.698 -14.112 1.00 0.00 C ATOM 816 CE LYS B 20 3.958 13.056 -12.698 1.00 0.00 C ATOM 817 NZ LYS B 20 5.047 13.905 -12.141 1.00 0.00 N ATOM 0 H LYS B 20 0.633 12.623 -18.019 1.00 0.00 H new ATOM 0 HA LYS B 20 1.328 12.890 -15.284 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.134 11.219 -16.820 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.954 12.746 -16.558 1.00 0.00 H new ATOM 0 HG2 LYS B 20 2.513 11.682 -14.163 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.858 10.696 -14.701 1.00 0.00 H new ATOM 0 HD2 LYS B 20 5.422 12.267 -14.080 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.480 13.597 -14.725 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.009 13.593 -12.717 1.00 0.00 H new ATOM 0 HE3 LYS B 20 3.806 12.162 -12.094 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 4.803 14.191 -11.171 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 5.936 13.366 -12.129 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 5.164 14.752 -12.733 1.00 0.00 H new