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 -3.138 -10.714 -18.858 1.00 0.00 N ATOM 189 CA LEU A 12 -3.481 -9.265 -18.875 1.00 0.00 C ATOM 190 C LEU A 12 -2.353 -8.461 -19.527 1.00 0.00 C ATOM 191 O LEU A 12 -1.449 -9.011 -20.124 1.00 0.00 O ATOM 192 CB LEU A 12 -3.637 -8.874 -17.404 1.00 0.00 C ATOM 193 CG LEU A 12 -4.566 -9.868 -16.705 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.845 -10.485 -15.505 1.00 0.00 C ATOM 195 CD2 LEU A 12 -5.823 -9.139 -16.226 1.00 0.00 C ATOM 0 HA LEU A 12 -4.386 -9.064 -19.447 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.663 -8.865 -16.914 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.042 -7.865 -17.326 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.846 -10.656 -17.403 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.507 -11.193 -15.007 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.949 -11.004 -15.846 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.564 -9.698 -14.805 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.486 -9.846 -15.728 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.542 -8.351 -15.528 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.337 -8.700 -17.081 1.00 0.00 H new ATOM 207 N GLY A 13 -2.399 -7.162 -19.416 1.00 0.00 N ATOM 208 CA GLY A 13 -1.329 -6.324 -20.030 1.00 0.00 C ATOM 209 C GLY A 13 -0.022 -6.521 -19.259 1.00 0.00 C ATOM 210 O GLY A 13 0.739 -7.429 -19.531 1.00 0.00 O ATOM 0 H GLY A 13 -3.130 -6.645 -18.928 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.192 -6.599 -21.076 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.620 -5.274 -20.012 1.00 0.00 H new ATOM 214 N LYS A 14 0.246 -5.680 -18.299 1.00 0.00 N ATOM 215 CA LYS A 14 1.501 -5.823 -17.513 1.00 0.00 C ATOM 216 C LYS A 14 1.481 -4.884 -16.301 1.00 0.00 C ATOM 217 O LYS A 14 0.889 -5.186 -15.284 1.00 0.00 O ATOM 218 CB LYS A 14 2.622 -5.445 -18.484 1.00 0.00 C ATOM 219 CG LYS A 14 3.968 -5.500 -17.758 1.00 0.00 C ATOM 220 CD LYS A 14 5.013 -4.723 -18.561 1.00 0.00 C ATOM 221 CE LYS A 14 5.869 -5.702 -19.366 1.00 0.00 C ATOM 222 NZ LYS A 14 6.975 -6.093 -18.446 1.00 0.00 N ATOM 0 H LYS A 14 -0.351 -4.900 -18.025 1.00 0.00 H new ATOM 0 HA LYS A 14 1.632 -6.831 -17.120 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.627 -6.128 -19.334 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.452 -4.444 -18.881 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.872 -5.075 -16.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.285 -6.536 -17.635 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.522 -4.017 -19.231 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.643 -4.139 -17.890 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.289 -6.571 -19.677 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.255 -5.236 -20.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.606 -6.765 -18.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.514 -5.247 -18.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.577 -6.540 -17.596 1.00 0.00 H new ATOM 236 N LYS A 15 2.122 -3.753 -16.397 1.00 0.00 N ATOM 237 CA LYS A 15 2.136 -2.804 -15.247 1.00 0.00 C ATOM 238 C LYS A 15 1.601 -1.436 -15.685 1.00 0.00 C ATOM 239 O LYS A 15 2.075 -0.865 -16.647 1.00 0.00 O ATOM 240 CB LYS A 15 3.604 -2.699 -14.837 1.00 0.00 C ATOM 241 CG LYS A 15 3.990 -3.919 -13.998 1.00 0.00 C ATOM 242 CD LYS A 15 4.290 -3.478 -12.564 1.00 0.00 C ATOM 243 CE LYS A 15 4.835 -4.666 -11.768 1.00 0.00 C ATOM 244 NZ LYS A 15 5.954 -4.106 -10.960 1.00 0.00 N ATOM 0 H LYS A 15 2.637 -3.444 -17.221 1.00 0.00 H new ATOM 0 HA LYS A 15 1.507 -3.143 -14.424 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.236 -2.639 -15.723 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.768 -1.785 -14.266 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.180 -4.648 -14.004 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.863 -4.409 -14.429 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.016 -2.665 -12.567 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.385 -3.096 -12.093 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.065 -5.100 -11.130 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.184 -5.458 -12.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.380 -4.862 -10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.674 -3.706 -11.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.591 -3.359 -10.334 1.00 0.00 H new ATOM 258 N PRO A 16 0.628 -0.954 -14.959 1.00 0.00 N ATOM 259 CA PRO A 16 0.019 0.361 -15.276 1.00 0.00 C ATOM 260 C PRO A 16 0.975 1.498 -14.903 1.00 0.00 C ATOM 261 O PRO A 16 1.150 1.820 -13.744 1.00 0.00 O ATOM 262 CB PRO A 16 -1.233 0.396 -14.404 1.00 0.00 C ATOM 263 CG PRO A 16 -0.940 -0.531 -13.268 1.00 0.00 C ATOM 264 CD PRO A 16 0.007 -1.582 -13.786 1.00 0.00 C ATOM 0 HA PRO A 16 -0.202 0.486 -16.336 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.437 1.405 -14.047 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.111 0.071 -14.962 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.495 0.011 -12.434 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.858 -0.988 -12.898 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.751 -1.852 -13.037 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.521 -2.497 -14.056 1.00 0.00 H new ATOM 272 N ILE A 17 1.594 2.108 -15.877 1.00 0.00 N ATOM 273 CA ILE A 17 2.536 3.225 -15.577 1.00 0.00 C ATOM 274 C ILE A 17 1.791 4.562 -15.588 1.00 0.00 C ATOM 275 O ILE A 17 0.591 4.612 -15.767 1.00 0.00 O ATOM 276 CB ILE A 17 3.578 3.184 -16.692 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.970 1.733 -16.983 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.818 3.968 -16.262 1.00 0.00 C ATOM 279 CD1 ILE A 17 3.282 1.266 -18.268 1.00 0.00 C ATOM 0 H ILE A 17 1.489 1.882 -16.866 1.00 0.00 H new ATOM 0 HA ILE A 17 2.993 3.122 -14.593 1.00 0.00 H new ATOM 0 HB ILE A 17 3.157 3.631 -17.592 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.052 1.651 -17.087 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.681 1.093 -16.150 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.562 3.938 -17.058 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.542 5.003 -16.061 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.235 3.522 -15.359 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.561 0.233 -18.475 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.201 1.333 -18.147 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.594 1.900 -19.098 1.00 0.00 H new ATOM 291 N TYR A 18 2.493 5.646 -15.401 1.00 0.00 N ATOM 292 CA TYR A 18 1.823 6.978 -15.401 1.00 0.00 C ATOM 293 C TYR A 18 2.867 8.093 -15.504 1.00 0.00 C ATOM 294 O TYR A 18 3.015 8.902 -14.609 1.00 0.00 O ATOM 295 CB TYR A 18 1.087 7.052 -14.065 1.00 0.00 C ATOM 296 CG TYR A 18 -0.299 7.610 -14.283 1.00 0.00 C ATOM 297 CD1 TYR A 18 -1.070 7.167 -15.365 1.00 0.00 C ATOM 298 CD2 TYR A 18 -0.814 8.570 -13.402 1.00 0.00 C ATOM 299 CE1 TYR A 18 -2.355 7.684 -15.567 1.00 0.00 C ATOM 300 CE2 TYR A 18 -2.100 9.087 -13.604 1.00 0.00 C ATOM 301 CZ TYR A 18 -2.870 8.644 -14.688 1.00 0.00 C ATOM 302 OH TYR A 18 -4.137 9.153 -14.886 1.00 0.00 O ATOM 0 H TYR A 18 3.501 5.667 -15.248 1.00 0.00 H new ATOM 0 HA TYR A 18 1.144 7.100 -16.245 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.025 6.060 -13.617 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.639 7.683 -13.368 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.673 6.426 -16.044 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.220 8.911 -12.567 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.949 7.342 -16.401 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.498 9.826 -12.925 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.340 9.808 -14.185 1.00 0.00 H new ATOM 312 N LYS A 19 3.592 8.143 -16.588 1.00 0.00 N ATOM 313 CA LYS A 19 4.626 9.206 -16.745 1.00 0.00 C ATOM 314 C LYS A 19 4.366 10.013 -18.020 1.00 0.00 C ATOM 315 O LYS A 19 3.862 9.500 -18.999 1.00 0.00 O ATOM 316 CB LYS A 19 5.953 8.455 -16.846 1.00 0.00 C ATOM 317 CG LYS A 19 7.108 9.416 -16.556 1.00 0.00 C ATOM 318 CD LYS A 19 7.417 9.406 -15.058 1.00 0.00 C ATOM 319 CE LYS A 19 8.700 10.197 -14.796 1.00 0.00 C ATOM 320 NZ LYS A 19 8.730 10.402 -13.320 1.00 0.00 N ATOM 0 H LYS A 19 3.513 7.494 -17.371 1.00 0.00 H new ATOM 0 HA LYS A 19 4.621 9.914 -15.916 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.969 7.627 -16.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.065 8.025 -17.841 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.991 9.121 -17.122 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.846 10.424 -16.877 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.588 9.843 -14.502 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.531 8.381 -14.706 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.578 9.649 -15.137 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.693 11.149 -15.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.583 10.938 -13.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.885 10.932 -13.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.743 9.479 -12.841 1.00 0.00 H new ATOM 334 N LYS A 20 4.708 11.273 -18.015 1.00 0.00 N ATOM 335 CA LYS A 20 4.484 12.113 -19.226 1.00 0.00 C ATOM 336 C LYS A 20 4.748 13.586 -18.901 1.00 0.00 C ATOM 337 O LYS A 20 4.496 14.045 -17.805 1.00 0.00 O ATOM 338 CB LYS A 20 3.015 11.902 -19.595 1.00 0.00 C ATOM 339 CG LYS A 20 2.924 11.303 -21.000 1.00 0.00 C ATOM 340 CD LYS A 20 3.138 12.404 -22.040 1.00 0.00 C ATOM 341 CE LYS A 20 1.943 12.445 -22.996 1.00 0.00 C ATOM 342 NZ LYS A 20 2.507 12.098 -24.330 1.00 0.00 N ATOM 0 H LYS A 20 5.133 11.757 -17.224 1.00 0.00 H new ATOM 0 HA LYS A 20 5.151 11.841 -20.044 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.539 11.238 -18.873 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.479 12.851 -19.557 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.674 10.522 -21.123 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.950 10.836 -21.145 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.254 13.368 -21.545 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.056 12.219 -22.597 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.173 11.735 -22.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.480 13.432 -23.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.748 12.105 -25.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.233 12.795 -24.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.935 11.151 -24.290 1.00 0.00 H new ATOM 663 N LEU B 12 -1.299 -10.815 -14.006 1.00 0.00 N ATOM 664 CA LEU B 12 -0.374 -9.658 -14.155 1.00 0.00 C ATOM 665 C LEU B 12 -1.037 -8.380 -13.636 1.00 0.00 C ATOM 666 O LEU B 12 -2.072 -8.418 -13.002 1.00 0.00 O ATOM 667 CB LEU B 12 -0.107 -9.552 -15.657 1.00 0.00 C ATOM 668 CG LEU B 12 0.294 -10.922 -16.205 1.00 0.00 C ATOM 669 CD1 LEU B 12 -0.652 -11.315 -17.341 1.00 0.00 C ATOM 670 CD2 LEU B 12 1.728 -10.858 -16.737 1.00 0.00 C ATOM 0 HA LEU B 12 0.547 -9.791 -13.587 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -0.998 -9.190 -16.170 1.00 0.00 H new ATOM 0 HB3 LEU B 12 0.685 -8.828 -15.845 1.00 0.00 H new ATOM 0 HG LEU B 12 0.233 -11.663 -15.408 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -0.366 -12.292 -17.731 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -1.674 -11.360 -16.964 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -0.591 -10.574 -18.138 1.00 0.00 H new ATOM 0 HD21 LEU B 12 2.015 -11.834 -17.128 1.00 0.00 H new ATOM 0 HD22 LEU B 12 1.788 -10.116 -17.533 1.00 0.00 H new ATOM 0 HD23 LEU B 12 2.404 -10.578 -15.929 1.00 0.00 H new ATOM 682 N GLY B 13 -0.448 -7.245 -13.902 1.00 0.00 N ATOM 683 CA GLY B 13 -1.046 -5.967 -13.423 1.00 0.00 C ATOM 684 C GLY B 13 -2.333 -5.682 -14.199 1.00 0.00 C ATOM 685 O GLY B 13 -3.398 -6.142 -13.841 1.00 0.00 O ATOM 0 H GLY B 13 0.420 -7.148 -14.429 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.259 -6.031 -12.356 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -0.339 -5.149 -13.559 1.00 0.00 H new ATOM 689 N LYS B 14 -2.244 -4.930 -15.262 1.00 0.00 N ATOM 690 CA LYS B 14 -3.464 -4.621 -16.059 1.00 0.00 C ATOM 691 C LYS B 14 -3.080 -3.935 -17.374 1.00 0.00 C ATOM 692 O LYS B 14 -2.700 -4.580 -18.331 1.00 0.00 O ATOM 693 CB LYS B 14 -4.291 -3.690 -15.172 1.00 0.00 C ATOM 694 CG LYS B 14 -5.553 -3.257 -15.921 1.00 0.00 C ATOM 695 CD LYS B 14 -6.149 -2.019 -15.247 1.00 0.00 C ATOM 696 CE LYS B 14 -7.317 -2.437 -14.353 1.00 0.00 C ATOM 697 NZ LYS B 14 -8.507 -2.431 -15.247 1.00 0.00 N ATOM 0 H LYS B 14 -1.380 -4.517 -15.612 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.022 -5.517 -16.330 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -4.561 -4.198 -14.246 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.702 -2.816 -14.896 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.314 -3.038 -16.961 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -6.282 -4.068 -15.926 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.387 -1.512 -14.655 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.490 -1.310 -16.001 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.151 -3.425 -13.923 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.445 -1.745 -13.521 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.350 -2.708 -14.705 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -8.644 -1.476 -15.636 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -8.360 -3.104 -16.026 1.00 0.00 H new ATOM 711 N LYS B 15 -3.178 -2.635 -17.433 1.00 0.00 N ATOM 712 CA LYS B 15 -2.818 -1.917 -18.690 1.00 0.00 C ATOM 713 C LYS B 15 -1.744 -0.862 -18.407 1.00 0.00 C ATOM 714 O LYS B 15 -1.905 -0.033 -17.534 1.00 0.00 O ATOM 715 CB LYS B 15 -4.116 -1.251 -19.148 1.00 0.00 C ATOM 716 CG LYS B 15 -5.004 -2.283 -19.844 1.00 0.00 C ATOM 717 CD LYS B 15 -5.128 -1.936 -21.329 1.00 0.00 C ATOM 718 CE LYS B 15 -6.147 -2.866 -21.989 1.00 0.00 C ATOM 719 NZ LYS B 15 -6.944 -1.987 -22.889 1.00 0.00 N ATOM 0 H LYS B 15 -3.491 -2.039 -16.667 1.00 0.00 H new ATOM 0 HA LYS B 15 -2.413 -2.587 -19.448 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.639 -0.824 -18.292 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.894 -0.429 -19.829 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -4.580 -3.280 -19.728 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -5.990 -2.300 -19.381 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -5.439 -0.898 -21.446 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -4.159 -2.035 -21.818 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -5.652 -3.660 -22.549 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -6.781 -3.348 -21.245 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -7.666 -2.554 -23.378 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -7.409 -1.245 -22.327 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -6.315 -1.547 -23.591 1.00 0.00 H new ATOM 733 N PRO B 16 -0.678 -0.931 -19.159 1.00 0.00 N ATOM 734 CA PRO B 16 0.438 0.030 -18.988 1.00 0.00 C ATOM 735 C PRO B 16 0.045 1.411 -19.521 1.00 0.00 C ATOM 736 O PRO B 16 -0.008 1.634 -20.713 1.00 0.00 O ATOM 737 CB PRO B 16 1.563 -0.574 -19.823 1.00 0.00 C ATOM 738 CG PRO B 16 0.876 -1.420 -20.846 1.00 0.00 C ATOM 739 CD PRO B 16 -0.414 -1.899 -20.230 1.00 0.00 C ATOM 0 HA PRO B 16 0.719 0.177 -17.945 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.166 0.203 -20.294 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.236 -1.170 -19.206 1.00 0.00 H new ATOM 0 HG2 PRO B 16 0.681 -0.847 -21.752 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.503 -2.264 -21.132 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.223 -1.916 -20.961 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.317 -2.911 -19.838 1.00 0.00 H new ATOM 747 N ILE B 17 -0.231 2.338 -18.646 1.00 0.00 N ATOM 748 CA ILE B 17 -0.619 3.704 -19.103 1.00 0.00 C ATOM 749 C ILE B 17 0.623 4.589 -19.234 1.00 0.00 C ATOM 750 O ILE B 17 1.736 4.147 -19.031 1.00 0.00 O ATOM 751 CB ILE B 17 -1.549 4.244 -18.020 1.00 0.00 C ATOM 752 CG1 ILE B 17 -2.511 3.143 -17.566 1.00 0.00 C ATOM 753 CG2 ILE B 17 -2.352 5.421 -18.575 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.051 2.588 -16.217 1.00 0.00 C ATOM 0 H ILE B 17 -0.205 2.210 -17.634 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.104 3.687 -20.079 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.953 4.576 -17.170 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -3.522 3.541 -17.482 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -2.543 2.345 -18.308 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -3.016 5.806 -17.801 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.670 6.209 -18.893 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.944 5.088 -19.428 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.736 1.804 -15.893 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.047 2.175 -16.317 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.042 3.389 -15.478 1.00 0.00 H new ATOM 766 N TYR B 18 0.442 5.837 -19.571 1.00 0.00 N ATOM 767 CA TYR B 18 1.613 6.749 -19.713 1.00 0.00 C ATOM 768 C TYR B 18 1.143 8.205 -19.775 1.00 0.00 C ATOM 769 O TYR B 18 1.328 8.886 -20.765 1.00 0.00 O ATOM 770 CB TYR B 18 2.275 6.342 -21.029 1.00 0.00 C ATOM 771 CG TYR B 18 3.773 6.282 -20.843 1.00 0.00 C ATOM 772 CD1 TYR B 18 4.311 5.690 -19.695 1.00 0.00 C ATOM 773 CD2 TYR B 18 4.621 6.818 -21.817 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.699 5.633 -19.522 1.00 0.00 C ATOM 775 CE2 TYR B 18 6.010 6.762 -21.645 1.00 0.00 C ATOM 776 CZ TYR B 18 6.548 6.170 -20.497 1.00 0.00 C ATOM 777 OH TYR B 18 7.917 6.114 -20.327 1.00 0.00 O ATOM 0 H TYR B 18 -0.466 6.265 -19.754 1.00 0.00 H new ATOM 0 HA TYR B 18 2.301 6.673 -18.871 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.899 5.371 -21.352 1.00 0.00 H new ATOM 0 HB3 TYR B 18 2.024 7.058 -21.811 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.656 5.277 -18.942 1.00 0.00 H new ATOM 0 HD2 TYR B 18 4.205 7.275 -22.702 1.00 0.00 H new ATOM 0 HE1 TYR B 18 6.115 5.175 -18.637 1.00 0.00 H new ATOM 0 HE2 TYR B 18 6.665 7.175 -22.398 1.00 0.00 H new ATOM 0 HH TYR B 18 8.359 6.530 -21.096 1.00 0.00 H new ATOM 787 N LYS B 19 0.537 8.688 -18.725 1.00 0.00 N ATOM 788 CA LYS B 19 0.056 10.100 -18.725 1.00 0.00 C ATOM 789 C LYS B 19 0.668 10.869 -17.551 1.00 0.00 C ATOM 790 O LYS B 19 0.933 10.313 -16.503 1.00 0.00 O ATOM 791 CB LYS B 19 -1.462 10.001 -18.570 1.00 0.00 C ATOM 792 CG LYS B 19 -2.107 11.318 -19.005 1.00 0.00 C ATOM 793 CD LYS B 19 -2.434 11.257 -20.499 1.00 0.00 C ATOM 794 CE LYS B 19 -3.266 12.480 -20.890 1.00 0.00 C ATOM 795 NZ LYS B 19 -3.246 12.498 -22.380 1.00 0.00 N ATOM 0 H LYS B 19 0.354 8.167 -17.867 1.00 0.00 H new ATOM 0 HA LYS B 19 0.339 10.632 -19.633 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -1.847 9.179 -19.173 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.719 9.783 -17.533 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -3.015 11.498 -18.430 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.432 12.150 -18.803 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -1.514 11.228 -21.083 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.983 10.343 -20.725 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -4.285 12.403 -20.510 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -2.841 13.395 -20.478 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -3.797 13.310 -22.725 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -2.264 12.579 -22.713 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -3.663 11.617 -22.743 1.00 0.00 H new ATOM 809 N LYS B 20 0.891 12.144 -17.717 1.00 0.00 N ATOM 810 CA LYS B 20 1.482 12.950 -16.613 1.00 0.00 C ATOM 811 C LYS B 20 1.859 14.345 -17.120 1.00 0.00 C ATOM 812 O LYS B 20 2.253 14.518 -18.256 1.00 0.00 O ATOM 813 CB LYS B 20 2.733 12.182 -16.181 1.00 0.00 C ATOM 814 CG LYS B 20 2.600 11.776 -14.711 1.00 0.00 C ATOM 815 CD LYS B 20 2.901 12.982 -13.818 1.00 0.00 C ATOM 816 CE LYS B 20 4.026 12.627 -12.844 1.00 0.00 C ATOM 817 NZ LYS B 20 3.405 12.717 -11.492 1.00 0.00 N ATOM 0 H LYS B 20 0.689 12.663 -18.572 1.00 0.00 H new ATOM 0 HA LYS B 20 0.785 13.088 -15.787 1.00 0.00 H new ATOM 0 HB2 LYS B 20 2.862 11.297 -16.804 1.00 0.00 H new ATOM 0 HB3 LYS B 20 3.619 12.801 -16.320 1.00 0.00 H new ATOM 0 HG2 LYS B 20 1.593 11.407 -14.514 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.288 10.962 -14.484 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.191 13.837 -14.429 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.006 13.272 -13.267 1.00 0.00 H new ATOM 0 HE2 LYS B 20 4.413 11.626 -13.035 1.00 0.00 H new ATOM 0 HE3 LYS B 20 4.864 13.317 -12.940 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 4.115 12.487 -10.768 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.052 13.683 -11.336 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.614 12.044 -11.428 1.00 0.00 H new