USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 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 Set 1.1: A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=0) USER MOD Set 1.2: B 20 LYS NZ :NH3+ -163:sc= -0.0148 (180deg=-0.405) USER MOD Set 2.1: A 20 LYS NZ :NH3+ -163:sc= -0.014 (180deg=-0.426) USER MOD Set 2.2: B 19 LYS NZ :NH3+ -179:sc= 0 (180deg=0) 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 : 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 ----------------------------------------------------------------- ATOM 188 N LEU A 12 -3.741 -10.606 -19.756 1.00 0.00 N ATOM 189 CA LEU A 12 -3.023 -9.574 -18.958 1.00 0.00 C ATOM 190 C LEU A 12 -2.154 -8.707 -19.874 1.00 0.00 C ATOM 191 O LEU A 12 -1.853 -9.076 -20.991 1.00 0.00 O ATOM 192 CB LEU A 12 -2.149 -10.359 -17.978 1.00 0.00 C ATOM 193 CG LEU A 12 -1.444 -11.497 -18.718 1.00 0.00 C ATOM 194 CD1 LEU A 12 0.071 -11.328 -18.592 1.00 0.00 C ATOM 195 CD2 LEU A 12 -1.859 -12.838 -18.106 1.00 0.00 C ATOM 0 HA LEU A 12 -3.710 -8.904 -18.442 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.413 -9.698 -17.521 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.761 -10.761 -17.170 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.726 -11.474 -19.771 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.573 -12.139 -19.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.368 -10.374 -19.027 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.353 -11.350 -17.539 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.357 -13.649 -18.633 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.578 -12.860 -17.053 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.938 -12.960 -18.196 1.00 0.00 H new ATOM 207 N GLY A 13 -1.750 -7.557 -19.410 1.00 0.00 N ATOM 208 CA GLY A 13 -0.902 -6.668 -20.253 1.00 0.00 C ATOM 209 C GLY A 13 0.518 -6.629 -19.687 1.00 0.00 C ATOM 210 O GLY A 13 1.402 -7.321 -20.152 1.00 0.00 O ATOM 0 H GLY A 13 -1.971 -7.194 -18.483 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.885 -7.031 -21.280 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.323 -5.663 -20.277 1.00 0.00 H new ATOM 214 N LYS A 14 0.746 -5.826 -18.684 1.00 0.00 N ATOM 215 CA LYS A 14 2.106 -5.743 -18.087 1.00 0.00 C ATOM 216 C LYS A 14 2.068 -4.930 -16.790 1.00 0.00 C ATOM 217 O LYS A 14 1.762 -5.445 -15.733 1.00 0.00 O ATOM 218 CB LYS A 14 2.964 -5.050 -19.147 1.00 0.00 C ATOM 219 CG LYS A 14 4.365 -4.800 -18.585 1.00 0.00 C ATOM 220 CD LYS A 14 5.197 -6.079 -18.697 1.00 0.00 C ATOM 221 CE LYS A 14 6.560 -5.861 -18.036 1.00 0.00 C ATOM 222 NZ LYS A 14 7.298 -7.138 -18.250 1.00 0.00 N ATOM 0 H LYS A 14 0.046 -5.223 -18.252 1.00 0.00 H new ATOM 0 HA LYS A 14 2.505 -6.723 -17.826 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.025 -5.668 -20.042 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.505 -4.106 -19.442 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.848 -3.990 -19.132 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.300 -4.486 -17.543 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.676 -6.907 -18.217 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.328 -6.350 -19.745 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.087 -5.020 -18.486 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.453 -5.639 -16.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.244 -7.068 -17.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.776 -7.920 -17.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.390 -7.319 -19.270 1.00 0.00 H new ATOM 236 N LYS A 15 2.375 -3.666 -16.862 1.00 0.00 N ATOM 237 CA LYS A 15 2.357 -2.822 -15.632 1.00 0.00 C ATOM 238 C LYS A 15 1.785 -1.437 -15.950 1.00 0.00 C ATOM 239 O LYS A 15 2.123 -0.842 -16.953 1.00 0.00 O ATOM 240 CB LYS A 15 3.819 -2.714 -15.204 1.00 0.00 C ATOM 241 CG LYS A 15 4.265 -4.031 -14.564 1.00 0.00 C ATOM 242 CD LYS A 15 4.123 -3.933 -13.044 1.00 0.00 C ATOM 243 CE LYS A 15 2.863 -4.678 -12.600 1.00 0.00 C ATOM 244 NZ LYS A 15 3.304 -5.537 -11.464 1.00 0.00 N ATOM 0 H LYS A 15 2.638 -3.179 -17.719 1.00 0.00 H new ATOM 0 HA LYS A 15 1.734 -3.250 -14.846 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.445 -2.487 -16.067 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.942 -1.894 -14.496 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.661 -4.855 -14.944 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.300 -4.245 -14.830 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.001 -4.359 -12.558 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.066 -2.888 -12.740 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.082 -3.983 -12.290 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.452 -5.278 -13.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.493 -6.080 -11.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.043 -6.192 -11.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.684 -4.938 -10.703 1.00 0.00 H new ATOM 258 N PRO A 16 0.934 -0.972 -15.076 1.00 0.00 N ATOM 259 CA PRO A 16 0.303 0.359 -15.260 1.00 0.00 C ATOM 260 C PRO A 16 1.318 1.473 -14.994 1.00 0.00 C ATOM 261 O PRO A 16 1.665 1.753 -13.864 1.00 0.00 O ATOM 262 CB PRO A 16 -0.808 0.374 -14.214 1.00 0.00 C ATOM 263 CG PRO A 16 -0.365 -0.593 -13.163 1.00 0.00 C ATOM 264 CD PRO A 16 0.483 -1.634 -13.848 1.00 0.00 C ATOM 0 HA PRO A 16 -0.068 0.522 -16.272 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.945 1.372 -13.799 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.762 0.075 -14.648 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.204 -0.083 -12.386 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.225 -1.055 -12.678 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.325 -1.936 -13.225 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.090 -2.535 -14.068 1.00 0.00 H new ATOM 272 N ILE A 17 1.798 2.111 -16.027 1.00 0.00 N ATOM 273 CA ILE A 17 2.790 3.207 -15.832 1.00 0.00 C ATOM 274 C ILE A 17 2.070 4.547 -15.661 1.00 0.00 C ATOM 275 O ILE A 17 0.858 4.616 -15.661 1.00 0.00 O ATOM 276 CB ILE A 17 3.637 3.212 -17.101 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.981 1.774 -17.498 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.929 3.993 -16.852 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.101 1.343 -18.672 1.00 0.00 C ATOM 0 H ILE A 17 1.546 1.921 -16.997 1.00 0.00 H new ATOM 0 HA ILE A 17 3.398 3.056 -14.940 1.00 0.00 H new ATOM 0 HB ILE A 17 3.074 3.685 -17.906 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.033 1.704 -17.774 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.828 1.105 -16.651 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.533 3.996 -17.759 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.686 5.019 -16.574 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.489 3.522 -16.045 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.347 0.319 -18.954 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.052 1.397 -18.380 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.276 2.005 -19.520 1.00 0.00 H new ATOM 291 N TYR A 18 2.809 5.614 -15.517 1.00 0.00 N ATOM 292 CA TYR A 18 2.165 6.949 -15.346 1.00 0.00 C ATOM 293 C TYR A 18 3.178 8.062 -15.628 1.00 0.00 C ATOM 294 O TYR A 18 3.584 8.784 -14.739 1.00 0.00 O ATOM 295 CB TYR A 18 1.716 6.988 -13.886 1.00 0.00 C ATOM 296 CG TYR A 18 0.307 7.526 -13.806 1.00 0.00 C ATOM 297 CD1 TYR A 18 -0.665 7.078 -14.708 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.027 8.472 -12.831 1.00 0.00 C ATOM 299 CE1 TYR A 18 -1.970 7.575 -14.635 1.00 0.00 C ATOM 300 CE2 TYR A 18 -1.334 8.970 -12.757 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.305 8.522 -13.659 1.00 0.00 C ATOM 302 OH TYR A 18 -3.593 9.013 -13.587 1.00 0.00 O ATOM 0 H TYR A 18 3.829 5.620 -15.510 1.00 0.00 H new ATOM 0 HA TYR A 18 1.331 7.098 -16.031 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.760 5.988 -13.454 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.390 7.616 -13.304 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.407 6.348 -15.461 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.723 8.818 -12.135 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.720 7.229 -15.331 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.592 9.700 -12.004 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.656 9.660 -12.854 1.00 0.00 H new ATOM 312 N LYS A 19 3.587 8.207 -16.859 1.00 0.00 N ATOM 313 CA LYS A 19 4.572 9.274 -17.195 1.00 0.00 C ATOM 314 C LYS A 19 4.118 10.040 -18.441 1.00 0.00 C ATOM 315 O LYS A 19 3.555 9.476 -19.358 1.00 0.00 O ATOM 316 CB LYS A 19 5.880 8.533 -17.470 1.00 0.00 C ATOM 317 CG LYS A 19 7.061 9.397 -17.023 1.00 0.00 C ATOM 318 CD LYS A 19 7.057 9.520 -15.498 1.00 0.00 C ATOM 319 CE LYS A 19 8.275 8.794 -14.923 1.00 0.00 C ATOM 320 NZ LYS A 19 8.449 9.360 -13.556 1.00 0.00 N ATOM 0 H LYS A 19 3.282 7.634 -17.646 1.00 0.00 H new ATOM 0 HA LYS A 19 4.678 10.005 -16.393 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.890 7.582 -16.938 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.964 8.305 -18.533 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.998 8.953 -17.360 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.995 10.385 -17.478 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.076 10.570 -15.207 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.140 9.093 -15.091 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.112 7.717 -14.887 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.161 8.962 -15.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.277 8.924 -13.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.592 10.388 -13.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.600 9.164 -12.988 1.00 0.00 H new ATOM 334 N LYS A 20 4.360 11.323 -18.481 1.00 0.00 N ATOM 335 CA LYS A 20 3.944 12.125 -19.667 1.00 0.00 C ATOM 336 C LYS A 20 4.133 13.619 -19.385 1.00 0.00 C ATOM 337 O LYS A 20 3.181 14.349 -19.193 1.00 0.00 O ATOM 338 CB LYS A 20 2.464 11.801 -19.870 1.00 0.00 C ATOM 339 CG LYS A 20 2.263 11.178 -21.254 1.00 0.00 C ATOM 340 CD LYS A 20 0.815 11.383 -21.701 1.00 0.00 C ATOM 341 CE LYS A 20 0.751 12.515 -22.728 1.00 0.00 C ATOM 342 NZ LYS A 20 -0.685 12.604 -23.113 1.00 0.00 N ATOM 0 H LYS A 20 4.828 11.850 -17.743 1.00 0.00 H new ATOM 0 HA LYS A 20 4.535 11.890 -20.552 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.122 11.113 -19.097 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.866 12.708 -19.777 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.944 11.634 -21.972 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.498 10.114 -21.223 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.424 10.463 -22.134 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.189 11.622 -20.842 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.105 13.454 -22.303 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.379 12.300 -23.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.774 13.139 -24.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.069 11.647 -23.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.216 13.089 -22.362 1.00 0.00 H new ATOM 663 N LEU B 12 -0.683 -10.864 -13.112 1.00 0.00 N ATOM 664 CA LEU B 12 -0.918 -9.730 -14.048 1.00 0.00 C ATOM 665 C LEU B 12 -1.312 -8.474 -13.267 1.00 0.00 C ATOM 666 O LEU B 12 -1.711 -8.542 -12.122 1.00 0.00 O ATOM 667 CB LEU B 12 -2.067 -10.184 -14.949 1.00 0.00 C ATOM 668 CG LEU B 12 -3.168 -10.818 -14.095 1.00 0.00 C ATOM 669 CD1 LEU B 12 -4.471 -10.039 -14.283 1.00 0.00 C ATOM 670 CD2 LEU B 12 -3.377 -12.270 -14.529 1.00 0.00 C ATOM 0 HA LEU B 12 -0.027 -9.481 -14.624 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -2.466 -9.334 -15.503 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -1.704 -10.902 -15.685 1.00 0.00 H new ATOM 0 HG LEU B 12 -2.875 -10.790 -13.045 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -5.255 -10.490 -13.675 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -4.324 -9.004 -13.975 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -4.764 -10.067 -15.333 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.161 -12.722 -13.921 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.670 -12.297 -15.578 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -2.449 -12.826 -14.397 1.00 0.00 H new ATOM 682 N GLY B 13 -1.202 -7.326 -13.879 1.00 0.00 N ATOM 683 CA GLY B 13 -1.571 -6.067 -13.172 1.00 0.00 C ATOM 684 C GLY B 13 -2.856 -5.498 -13.777 1.00 0.00 C ATOM 685 O GLY B 13 -3.936 -5.689 -13.256 1.00 0.00 O ATOM 0 H GLY B 13 -0.873 -7.206 -14.837 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.713 -6.263 -12.109 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.764 -5.340 -13.257 1.00 0.00 H new ATOM 689 N LYS B 14 -2.748 -4.802 -14.876 1.00 0.00 N ATOM 690 CA LYS B 14 -3.961 -4.225 -15.515 1.00 0.00 C ATOM 691 C LYS B 14 -3.617 -3.667 -16.899 1.00 0.00 C ATOM 692 O LYS B 14 -3.587 -4.386 -17.878 1.00 0.00 O ATOM 693 CB LYS B 14 -4.417 -3.110 -14.571 1.00 0.00 C ATOM 694 CG LYS B 14 -5.593 -2.360 -15.197 1.00 0.00 C ATOM 695 CD LYS B 14 -6.885 -3.142 -14.952 1.00 0.00 C ATOM 696 CE LYS B 14 -8.045 -2.450 -15.672 1.00 0.00 C ATOM 697 NZ LYS B 14 -9.249 -3.256 -15.324 1.00 0.00 N ATOM 0 H LYS B 14 -1.870 -4.609 -15.358 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.744 -4.969 -15.665 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.711 -3.531 -13.609 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.594 -2.422 -14.380 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.672 -1.362 -14.766 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.429 -2.233 -16.267 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -6.777 -4.165 -15.313 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -7.090 -3.201 -13.883 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -8.153 -1.416 -15.344 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.883 -2.427 -16.750 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -10.087 -2.843 -15.781 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -9.120 -4.233 -15.655 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -9.382 -3.254 -14.292 1.00 0.00 H new ATOM 711 N LYS B 15 -3.357 -2.394 -16.989 1.00 0.00 N ATOM 712 CA LYS B 15 -3.017 -1.793 -18.311 1.00 0.00 C ATOM 713 C LYS B 15 -1.904 -0.754 -18.148 1.00 0.00 C ATOM 714 O LYS B 15 -1.931 0.045 -17.234 1.00 0.00 O ATOM 715 CB LYS B 15 -4.307 -1.128 -18.789 1.00 0.00 C ATOM 716 CG LYS B 15 -5.285 -2.199 -19.276 1.00 0.00 C ATOM 717 CD LYS B 15 -5.157 -2.356 -20.793 1.00 0.00 C ATOM 718 CE LYS B 15 -4.344 -3.613 -21.110 1.00 0.00 C ATOM 719 NZ LYS B 15 -5.138 -4.333 -22.144 1.00 0.00 N ATOM 0 H LYS B 15 -3.365 -1.742 -16.205 1.00 0.00 H new ATOM 0 HA LYS B 15 -2.656 -2.536 -19.022 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.755 -0.554 -17.978 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -4.090 -0.426 -19.594 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -5.076 -3.148 -18.783 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -6.306 -1.921 -19.013 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -6.146 -2.426 -21.247 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -4.671 -1.479 -21.220 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -3.351 -3.358 -21.481 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -4.204 -4.228 -20.221 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -4.645 -5.208 -22.414 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -6.075 -4.568 -21.760 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -5.249 -3.726 -22.981 1.00 0.00 H new ATOM 733 N PRO B 16 -0.960 -0.802 -19.048 1.00 0.00 N ATOM 734 CA PRO B 16 0.180 0.146 -19.010 1.00 0.00 C ATOM 735 C PRO B 16 -0.274 1.545 -19.437 1.00 0.00 C ATOM 736 O PRO B 16 -0.500 1.807 -20.602 1.00 0.00 O ATOM 737 CB PRO B 16 1.164 -0.437 -20.020 1.00 0.00 C ATOM 738 CG PRO B 16 0.325 -1.245 -20.958 1.00 0.00 C ATOM 739 CD PRO B 16 -0.865 -1.737 -20.175 1.00 0.00 C ATOM 0 HA PRO B 16 0.612 0.257 -18.016 1.00 0.00 H new ATOM 0 HB2 PRO B 16 1.699 0.351 -20.549 1.00 0.00 H new ATOM 0 HB3 PRO B 16 1.914 -1.057 -19.528 1.00 0.00 H new ATOM 0 HG2 PRO B 16 0.005 -0.640 -21.807 1.00 0.00 H new ATOM 0 HG3 PRO B 16 0.895 -2.083 -21.360 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.772 -1.727 -20.779 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.721 -2.762 -19.832 1.00 0.00 H new ATOM 747 N ILE B 17 -0.409 2.446 -18.503 1.00 0.00 N ATOM 748 CA ILE B 17 -0.849 3.827 -18.856 1.00 0.00 C ATOM 749 C ILE B 17 0.366 4.705 -19.167 1.00 0.00 C ATOM 750 O ILE B 17 1.493 4.252 -19.143 1.00 0.00 O ATOM 751 CB ILE B 17 -1.580 4.344 -17.619 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.490 3.247 -17.061 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.425 5.561 -17.997 1.00 0.00 C ATOM 754 CD1 ILE B 17 -1.843 2.629 -15.820 1.00 0.00 C ATOM 0 H ILE B 17 -0.234 2.287 -17.511 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.488 3.841 -19.739 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.849 4.628 -16.862 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.465 3.663 -16.807 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.658 2.480 -17.817 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.947 5.930 -17.114 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.778 6.345 -18.390 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -3.153 5.277 -18.756 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.491 1.848 -15.423 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -0.878 2.198 -16.089 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -1.698 3.400 -15.063 1.00 0.00 H new ATOM 766 N TYR B 18 0.146 5.957 -19.461 1.00 0.00 N ATOM 767 CA TYR B 18 1.289 6.861 -19.774 1.00 0.00 C ATOM 768 C TYR B 18 0.853 8.324 -19.657 1.00 0.00 C ATOM 769 O TYR B 18 0.766 9.037 -20.636 1.00 0.00 O ATOM 770 CB TYR B 18 1.673 6.530 -21.216 1.00 0.00 C ATOM 771 CG TYR B 18 3.175 6.406 -21.321 1.00 0.00 C ATOM 772 CD1 TYR B 18 3.889 5.700 -20.346 1.00 0.00 C ATOM 773 CD2 TYR B 18 3.852 6.995 -22.396 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.281 5.585 -20.443 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.243 6.880 -22.493 1.00 0.00 C ATOM 776 CZ TYR B 18 5.958 6.175 -21.517 1.00 0.00 C ATOM 777 OH TYR B 18 7.330 6.061 -21.613 1.00 0.00 O ATOM 0 H TYR B 18 -0.775 6.393 -19.498 1.00 0.00 H new ATOM 0 HA TYR B 18 2.125 6.723 -19.088 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.198 5.599 -21.526 1.00 0.00 H new ATOM 0 HB3 TYR B 18 1.314 7.310 -21.888 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.366 5.244 -19.519 1.00 0.00 H new ATOM 0 HD2 TYR B 18 3.301 7.538 -23.150 1.00 0.00 H new ATOM 0 HE1 TYR B 18 5.832 5.042 -19.690 1.00 0.00 H new ATOM 0 HE2 TYR B 18 5.766 7.335 -23.321 1.00 0.00 H new ATOM 0 HH TYR B 18 7.641 6.526 -22.417 1.00 0.00 H new ATOM 787 N LYS B 19 0.576 8.777 -18.464 1.00 0.00 N ATOM 788 CA LYS B 19 0.145 10.193 -18.285 1.00 0.00 C ATOM 789 C LYS B 19 0.915 10.839 -17.130 1.00 0.00 C ATOM 790 O LYS B 19 1.210 10.205 -16.137 1.00 0.00 O ATOM 791 CB LYS B 19 -1.346 10.115 -17.959 1.00 0.00 C ATOM 792 CG LYS B 19 -2.061 11.337 -18.539 1.00 0.00 C ATOM 793 CD LYS B 19 -2.045 11.260 -20.067 1.00 0.00 C ATOM 794 CE LYS B 19 -3.472 11.056 -20.583 1.00 0.00 C ATOM 795 NZ LYS B 19 -3.427 11.473 -22.012 1.00 0.00 N ATOM 0 H LYS B 19 0.630 8.228 -17.606 1.00 0.00 H new ATOM 0 HA LYS B 19 0.337 10.798 -19.171 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.772 9.201 -18.373 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.491 10.074 -16.879 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -3.088 11.376 -18.177 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.570 12.251 -18.205 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -1.624 12.175 -20.483 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -1.408 10.438 -20.394 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -3.783 10.016 -20.485 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -4.186 11.656 -20.019 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -4.374 11.378 -22.431 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -3.118 12.464 -22.075 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -2.757 10.868 -22.529 1.00 0.00 H new ATOM 809 N LYS B 20 1.241 12.098 -17.252 1.00 0.00 N ATOM 810 CA LYS B 20 1.989 12.785 -16.163 1.00 0.00 C ATOM 811 C LYS B 20 2.444 14.172 -16.626 1.00 0.00 C ATOM 812 O LYS B 20 3.609 14.401 -16.881 1.00 0.00 O ATOM 813 CB LYS B 20 3.197 11.891 -15.880 1.00 0.00 C ATOM 814 CG LYS B 20 3.153 11.416 -14.427 1.00 0.00 C ATOM 815 CD LYS B 20 4.563 11.038 -13.969 1.00 0.00 C ATOM 816 CE LYS B 20 5.128 12.153 -13.084 1.00 0.00 C ATOM 817 NZ LYS B 20 6.477 11.671 -12.675 1.00 0.00 N ATOM 0 H LYS B 20 1.021 12.680 -18.060 1.00 0.00 H new ATOM 0 HA LYS B 20 1.376 12.932 -15.274 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.194 11.034 -16.554 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.120 12.440 -16.066 1.00 0.00 H new ATOM 0 HG2 LYS B 20 2.751 12.203 -13.789 1.00 0.00 H new ATOM 0 HG3 LYS B 20 2.487 10.558 -14.334 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.538 10.098 -13.417 1.00 0.00 H new ATOM 0 HD3 LYS B 20 5.208 10.883 -14.834 1.00 0.00 H new ATOM 0 HE2 LYS B 20 5.193 13.095 -13.629 1.00 0.00 H new ATOM 0 HE3 LYS B 20 4.492 12.330 -12.217 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 6.809 12.220 -11.857 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 6.423 10.665 -12.418 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 7.143 11.791 -13.465 1.00 0.00 H new