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+ -157:sc= -0.0579 (180deg=-0.823) 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+ -158:sc= -0.0422 (180deg=-0.759) 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 -4.449 -9.906 -19.139 1.00 1.05 N ATOM 189 CA LEU A 12 -3.983 -8.551 -18.724 1.00 0.91 C ATOM 190 C LEU A 12 -2.843 -8.081 -19.630 1.00 0.80 C ATOM 191 O LEU A 12 -2.563 -8.675 -20.652 1.00 0.94 O ATOM 192 CB LEU A 12 -3.486 -8.727 -17.287 1.00 1.05 C ATOM 193 CG LEU A 12 -4.497 -9.557 -16.494 1.00 2.06 C ATOM 194 CD1 LEU A 12 -3.827 -10.839 -15.995 1.00 2.72 C ATOM 195 CD2 LEU A 12 -4.997 -8.744 -15.298 1.00 2.67 C ATOM 0 HA LEU A 12 -4.773 -7.804 -18.795 1.00 0.91 H new ATOM 0 HB2 LEU A 12 -2.514 -9.220 -17.285 1.00 1.05 H new ATOM 0 HB3 LEU A 12 -3.350 -7.753 -16.816 1.00 1.05 H new ATOM 0 HG LEU A 12 -5.339 -9.814 -17.137 1.00 2.06 H new ATOM 0 HD11 LEU A 12 -4.548 -11.430 -15.430 1.00 2.72 H new ATOM 0 HD12 LEU A 12 -3.471 -11.419 -16.847 1.00 2.72 H new ATOM 0 HD13 LEU A 12 -2.985 -10.583 -15.352 1.00 2.72 H new ATOM 0 HD21 LEU A 12 -5.718 -9.335 -14.732 1.00 2.67 H new ATOM 0 HD22 LEU A 12 -4.155 -8.486 -14.656 1.00 2.67 H new ATOM 0 HD23 LEU A 12 -5.475 -7.831 -15.653 1.00 2.67 H new ATOM 207 N GLY A 13 -2.182 -7.017 -19.262 1.00 0.73 N ATOM 208 CA GLY A 13 -1.061 -6.508 -20.103 1.00 0.71 C ATOM 209 C GLY A 13 0.258 -6.667 -19.344 1.00 0.64 C ATOM 210 O GLY A 13 1.054 -7.536 -19.641 1.00 0.74 O ATOM 0 H GLY A 13 -2.370 -6.479 -18.416 1.00 0.73 H new ATOM 0 HA2 GLY A 13 -1.020 -7.056 -21.044 1.00 0.71 H new ATOM 0 HA3 GLY A 13 -1.226 -5.460 -20.352 1.00 0.71 H new ATOM 214 N LYS A 14 0.498 -5.835 -18.368 1.00 0.53 N ATOM 215 CA LYS A 14 1.765 -5.941 -17.592 1.00 0.52 C ATOM 216 C LYS A 14 1.713 -5.034 -16.359 1.00 0.47 C ATOM 217 O LYS A 14 1.242 -5.424 -15.309 1.00 0.83 O ATOM 218 CB LYS A 14 2.858 -5.479 -18.557 1.00 0.58 C ATOM 219 CG LYS A 14 4.197 -5.416 -17.821 1.00 1.11 C ATOM 220 CD LYS A 14 5.198 -4.610 -18.652 1.00 1.42 C ATOM 221 CE LYS A 14 5.236 -5.160 -20.080 1.00 1.93 C ATOM 222 NZ LYS A 14 5.712 -6.564 -19.936 1.00 2.37 N ATOM 0 H LYS A 14 -0.129 -5.086 -18.075 1.00 0.53 H new ATOM 0 HA LYS A 14 1.943 -6.953 -17.228 1.00 0.52 H new ATOM 0 HB2 LYS A 14 2.927 -6.166 -19.401 1.00 0.58 H new ATOM 0 HB3 LYS A 14 2.608 -4.499 -18.964 1.00 0.58 H new ATOM 0 HG2 LYS A 14 4.065 -4.954 -16.843 1.00 1.11 H new ATOM 0 HG3 LYS A 14 4.578 -6.423 -17.649 1.00 1.11 H new ATOM 0 HD2 LYS A 14 4.913 -3.558 -18.664 1.00 1.42 H new ATOM 0 HD3 LYS A 14 6.189 -4.667 -18.202 1.00 1.42 H new ATOM 0 HE2 LYS A 14 4.251 -5.122 -20.544 1.00 1.93 H new ATOM 0 HE3 LYS A 14 5.908 -4.577 -20.710 1.00 1.93 H new ATOM 0 HZ1 LYS A 14 6.132 -6.882 -20.833 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 6.427 -6.613 -19.182 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 4.910 -7.179 -19.692 1.00 2.37 H new ATOM 236 N LYS A 15 2.192 -3.826 -16.477 1.00 0.48 N ATOM 237 CA LYS A 15 2.169 -2.897 -15.310 1.00 0.47 C ATOM 238 C LYS A 15 1.624 -1.529 -15.734 1.00 0.35 C ATOM 239 O LYS A 15 2.063 -0.963 -16.714 1.00 0.35 O ATOM 240 CB LYS A 15 3.629 -2.778 -14.874 1.00 0.61 C ATOM 241 CG LYS A 15 4.052 -4.056 -14.148 1.00 1.06 C ATOM 242 CD LYS A 15 5.142 -3.726 -13.127 1.00 1.42 C ATOM 243 CE LYS A 15 5.333 -4.915 -12.182 1.00 2.20 C ATOM 244 NZ LYS A 15 6.711 -4.755 -11.639 1.00 2.60 N ATOM 0 H LYS A 15 2.598 -3.442 -17.330 1.00 0.48 H new ATOM 0 HA LYS A 15 1.529 -3.259 -14.505 1.00 0.47 H new ATOM 0 HB2 LYS A 15 4.266 -2.613 -15.743 1.00 0.61 H new ATOM 0 HB3 LYS A 15 3.754 -1.916 -14.218 1.00 0.61 H new ATOM 0 HG2 LYS A 15 3.193 -4.504 -13.647 1.00 1.06 H new ATOM 0 HG3 LYS A 15 4.421 -4.789 -14.865 1.00 1.06 H new ATOM 0 HD2 LYS A 15 6.078 -3.500 -13.638 1.00 1.42 H new ATOM 0 HD3 LYS A 15 4.866 -2.837 -12.559 1.00 1.42 H new ATOM 0 HE2 LYS A 15 4.591 -4.909 -11.384 1.00 2.20 H new ATOM 0 HE3 LYS A 15 5.224 -5.862 -12.711 1.00 2.20 H new ATOM 0 HZ1 LYS A 15 6.918 -5.534 -10.981 1.00 2.60 H new ATOM 0 HZ2 LYS A 15 7.396 -4.771 -12.421 1.00 2.60 H new ATOM 0 HZ3 LYS A 15 6.782 -3.848 -11.135 1.00 2.60 H new ATOM 258 N PRO A 16 0.676 -1.045 -14.975 1.00 0.33 N ATOM 259 CA PRO A 16 0.061 0.269 -15.274 1.00 0.29 C ATOM 260 C PRO A 16 1.024 1.405 -14.918 1.00 0.31 C ATOM 261 O PRO A 16 1.229 1.717 -13.761 1.00 0.63 O ATOM 262 CB PRO A 16 -1.170 0.302 -14.375 1.00 0.39 C ATOM 263 CG PRO A 16 -0.853 -0.629 -13.246 1.00 0.45 C ATOM 264 CD PRO A 16 0.097 -1.670 -13.782 1.00 0.43 C ATOM 0 HA PRO A 16 -0.183 0.396 -16.329 1.00 0.29 H new ATOM 0 HB2 PRO A 16 -1.366 1.311 -14.011 1.00 0.39 H new ATOM 0 HB3 PRO A 16 -2.061 -0.021 -14.914 1.00 0.39 H new ATOM 0 HG2 PRO A 16 -0.401 -0.087 -12.415 1.00 0.45 H new ATOM 0 HG3 PRO A 16 -1.761 -1.096 -12.866 1.00 0.45 H new ATOM 0 HD2 PRO A 16 0.865 -1.922 -13.051 1.00 0.43 H new ATOM 0 HD3 PRO A 16 -0.424 -2.595 -14.029 1.00 0.43 H new ATOM 272 N ILE A 17 1.615 2.026 -15.901 1.00 0.39 N ATOM 273 CA ILE A 17 2.563 3.143 -15.616 1.00 0.38 C ATOM 274 C ILE A 17 1.819 4.482 -15.625 1.00 0.37 C ATOM 275 O ILE A 17 0.616 4.534 -15.781 1.00 0.54 O ATOM 276 CB ILE A 17 3.590 3.097 -16.746 1.00 0.46 C ATOM 277 CG1 ILE A 17 3.965 1.643 -17.046 1.00 0.57 C ATOM 278 CG2 ILE A 17 4.843 3.868 -16.328 1.00 1.00 C ATOM 279 CD1 ILE A 17 3.272 1.193 -18.333 1.00 0.79 C ATOM 0 H ILE A 17 1.484 1.810 -16.889 1.00 0.39 H new ATOM 0 HA ILE A 17 3.032 3.043 -14.637 1.00 0.38 H new ATOM 0 HB ILE A 17 3.161 3.551 -17.639 1.00 0.46 H new ATOM 0 HG12 ILE A 17 5.046 1.549 -17.150 1.00 0.57 H new ATOM 0 HG13 ILE A 17 3.668 1.001 -16.217 1.00 0.57 H new ATOM 0 HG21 ILE A 17 5.576 3.835 -17.134 1.00 1.00 H new ATOM 0 HG22 ILE A 17 4.579 4.905 -16.119 1.00 1.00 H new ATOM 0 HG23 ILE A 17 5.268 3.414 -15.433 1.00 1.00 H new ATOM 0 HD11 ILE A 17 3.539 0.158 -18.547 1.00 0.79 H new ATOM 0 HD12 ILE A 17 2.192 1.272 -18.211 1.00 0.79 H new ATOM 0 HD13 ILE A 17 3.591 1.828 -19.159 1.00 0.79 H new ATOM 291 N TYR A 18 2.527 5.566 -15.459 1.00 0.38 N ATOM 292 CA TYR A 18 1.861 6.900 -15.461 1.00 0.39 C ATOM 293 C TYR A 18 2.910 8.014 -15.499 1.00 0.40 C ATOM 294 O TYR A 18 3.140 8.699 -14.521 1.00 0.61 O ATOM 295 CB TYR A 18 1.074 6.950 -14.151 1.00 0.54 C ATOM 296 CG TYR A 18 -0.172 7.780 -14.344 1.00 0.58 C ATOM 297 CD1 TYR A 18 -1.125 7.401 -15.298 1.00 1.21 C ATOM 298 CD2 TYR A 18 -0.375 8.930 -13.572 1.00 1.46 C ATOM 299 CE1 TYR A 18 -2.281 8.171 -15.478 1.00 1.29 C ATOM 300 CE2 TYR A 18 -1.530 9.700 -13.751 1.00 1.56 C ATOM 301 CZ TYR A 18 -2.482 9.321 -14.704 1.00 0.91 C ATOM 302 OH TYR A 18 -3.621 10.081 -14.881 1.00 1.12 O ATOM 0 H TYR A 18 3.538 5.586 -15.322 1.00 0.38 H new ATOM 0 HA TYR A 18 1.218 7.040 -16.330 1.00 0.39 H new ATOM 0 HB2 TYR A 18 0.807 5.941 -13.836 1.00 0.54 H new ATOM 0 HB3 TYR A 18 1.690 7.378 -13.360 1.00 0.54 H new ATOM 0 HD1 TYR A 18 -0.968 6.515 -15.895 1.00 1.21 H new ATOM 0 HD2 TYR A 18 0.360 9.223 -12.837 1.00 1.46 H new ATOM 0 HE1 TYR A 18 -3.017 7.878 -16.213 1.00 1.29 H new ATOM 0 HE2 TYR A 18 -1.686 10.586 -13.154 1.00 1.56 H new ATOM 0 HH TYR A 18 -3.605 10.843 -14.265 1.00 1.12 H new ATOM 312 N LYS A 19 3.550 8.202 -16.622 1.00 0.31 N ATOM 313 CA LYS A 19 4.583 9.274 -16.720 1.00 0.40 C ATOM 314 C LYS A 19 4.365 10.109 -17.985 1.00 0.35 C ATOM 315 O LYS A 19 3.798 9.646 -18.956 1.00 0.71 O ATOM 316 CB LYS A 19 5.918 8.530 -16.794 1.00 0.64 C ATOM 317 CG LYS A 19 7.062 9.506 -16.513 1.00 1.13 C ATOM 318 CD LYS A 19 7.396 9.482 -15.020 1.00 1.42 C ATOM 319 CE LYS A 19 8.349 10.635 -14.693 1.00 1.78 C ATOM 320 NZ LYS A 19 9.276 10.086 -13.666 1.00 2.07 N ATOM 0 H LYS A 19 3.403 7.661 -17.474 1.00 0.31 H new ATOM 0 HA LYS A 19 4.544 9.962 -15.876 1.00 0.40 H new ATOM 0 HB2 LYS A 19 5.934 7.716 -16.069 1.00 0.64 H new ATOM 0 HB3 LYS A 19 6.042 8.081 -17.780 1.00 0.64 H new ATOM 0 HG2 LYS A 19 7.940 9.232 -17.098 1.00 1.13 H new ATOM 0 HG3 LYS A 19 6.778 10.513 -16.817 1.00 1.13 H new ATOM 0 HD2 LYS A 19 6.484 9.572 -14.431 1.00 1.42 H new ATOM 0 HD3 LYS A 19 7.855 8.530 -14.754 1.00 1.42 H new ATOM 0 HE2 LYS A 19 8.891 10.963 -15.580 1.00 1.78 H new ATOM 0 HE3 LYS A 19 7.806 11.501 -14.313 1.00 1.78 H new ATOM 0 HZ1 LYS A 19 9.961 10.818 -13.390 1.00 2.07 H new ATOM 0 HZ2 LYS A 19 8.732 9.788 -12.831 1.00 2.07 H new ATOM 0 HZ3 LYS A 19 9.783 9.267 -14.058 1.00 2.07 H new ATOM 334 N LYS A 20 4.810 11.336 -17.980 1.00 0.52 N ATOM 335 CA LYS A 20 4.631 12.202 -19.181 1.00 0.62 C ATOM 336 C LYS A 20 5.020 13.647 -18.854 1.00 1.17 C ATOM 337 O LYS A 20 4.548 14.224 -17.895 1.00 1.89 O ATOM 338 CB LYS A 20 3.141 12.113 -19.517 1.00 0.77 C ATOM 339 CG LYS A 20 2.968 11.526 -20.919 1.00 0.78 C ATOM 340 CD LYS A 20 2.172 12.504 -21.787 1.00 1.38 C ATOM 341 CE LYS A 20 2.706 12.467 -23.220 1.00 1.49 C ATOM 342 NZ LYS A 20 2.468 13.836 -23.754 1.00 1.98 N ATOM 0 H LYS A 20 5.290 11.777 -17.196 1.00 0.52 H new ATOM 0 HA LYS A 20 5.257 11.884 -20.015 1.00 0.62 H new ATOM 0 HB2 LYS A 20 2.629 11.489 -18.784 1.00 0.77 H new ATOM 0 HB3 LYS A 20 2.686 13.102 -19.467 1.00 0.77 H new ATOM 0 HG2 LYS A 20 3.943 11.335 -21.368 1.00 0.78 H new ATOM 0 HG3 LYS A 20 2.450 10.569 -20.863 1.00 0.78 H new ATOM 0 HD2 LYS A 20 1.115 12.240 -21.775 1.00 1.38 H new ATOM 0 HD3 LYS A 20 2.253 13.513 -21.384 1.00 1.38 H new ATOM 0 HE2 LYS A 20 3.766 12.214 -23.240 1.00 1.49 H new ATOM 0 HE3 LYS A 20 2.188 11.715 -23.815 1.00 1.49 H new ATOM 0 HZ1 LYS A 20 2.809 13.890 -24.735 1.00 1.98 H new ATOM 0 HZ2 LYS A 20 1.450 14.046 -23.729 1.00 1.98 H new ATOM 0 HZ3 LYS A 20 2.979 14.530 -23.172 1.00 1.98 H new ATOM 663 N LEU B 12 0.238 -10.612 -13.788 1.00 1.05 N ATOM 664 CA LEU B 12 0.379 -9.248 -14.378 1.00 0.91 C ATOM 665 C LEU B 12 -0.430 -8.232 -13.567 1.00 0.80 C ATOM 666 O LEU B 12 -0.907 -8.523 -12.488 1.00 0.94 O ATOM 667 CB LEU B 12 -0.184 -9.370 -15.795 1.00 1.05 C ATOM 668 CG LEU B 12 0.358 -10.639 -16.455 1.00 2.06 C ATOM 669 CD1 LEU B 12 -0.805 -11.566 -16.813 1.00 2.72 C ATOM 670 CD2 LEU B 12 1.122 -10.266 -17.728 1.00 2.67 C ATOM 0 HA LEU B 12 1.413 -8.904 -14.376 1.00 0.91 H new ATOM 0 HB2 LEU B 12 -1.273 -9.401 -15.763 1.00 1.05 H new ATOM 0 HB3 LEU B 12 0.093 -8.495 -16.384 1.00 1.05 H new ATOM 0 HG LEU B 12 1.029 -11.149 -15.764 1.00 2.06 H new ATOM 0 HD11 LEU B 12 -0.418 -12.470 -17.283 1.00 2.72 H new ATOM 0 HD12 LEU B 12 -1.350 -11.833 -15.907 1.00 2.72 H new ATOM 0 HD13 LEU B 12 -1.477 -11.057 -17.504 1.00 2.72 H new ATOM 0 HD21 LEU B 12 1.508 -11.170 -18.199 1.00 2.67 H new ATOM 0 HD22 LEU B 12 0.451 -9.756 -18.419 1.00 2.67 H new ATOM 0 HD23 LEU B 12 1.952 -9.606 -17.474 1.00 2.67 H new ATOM 682 N GLY B 13 -0.586 -7.042 -14.078 1.00 0.73 N ATOM 683 CA GLY B 13 -1.364 -6.009 -13.337 1.00 0.71 C ATOM 684 C GLY B 13 -2.646 -5.684 -14.105 1.00 0.64 C ATOM 685 O GLY B 13 -3.727 -6.091 -13.727 1.00 0.74 O ATOM 0 H GLY B 13 -0.209 -6.740 -14.976 1.00 0.73 H new ATOM 0 HA2 GLY B 13 -1.608 -6.370 -12.338 1.00 0.71 H new ATOM 0 HA3 GLY B 13 -0.764 -5.107 -13.212 1.00 0.71 H new ATOM 689 N LYS B 14 -2.536 -4.954 -15.182 1.00 0.53 N ATOM 690 CA LYS B 14 -3.750 -4.606 -15.973 1.00 0.52 C ATOM 691 C LYS B 14 -3.352 -3.964 -17.305 1.00 0.47 C ATOM 692 O LYS B 14 -3.119 -4.640 -18.287 1.00 0.83 O ATOM 693 CB LYS B 14 -4.516 -3.611 -15.101 1.00 0.57 C ATOM 694 CG LYS B 14 -5.723 -3.076 -15.875 1.00 1.11 C ATOM 695 CD LYS B 14 -6.266 -1.828 -15.175 1.00 1.42 C ATOM 696 CE LYS B 14 -6.495 -2.133 -13.694 1.00 1.93 C ATOM 697 NZ LYS B 14 -7.524 -3.209 -13.678 1.00 2.37 N ATOM 0 H LYS B 14 -1.659 -4.584 -15.548 1.00 0.53 H new ATOM 0 HA LYS B 14 -4.351 -5.483 -16.215 1.00 0.52 H new ATOM 0 HB2 LYS B 14 -4.846 -4.096 -14.182 1.00 0.57 H new ATOM 0 HB3 LYS B 14 -3.863 -2.788 -14.811 1.00 0.57 H new ATOM 0 HG2 LYS B 14 -5.435 -2.836 -16.898 1.00 1.11 H new ATOM 0 HG3 LYS B 14 -6.499 -3.840 -15.933 1.00 1.11 H new ATOM 0 HD2 LYS B 14 -5.562 -1.002 -15.283 1.00 1.42 H new ATOM 0 HD3 LYS B 14 -7.200 -1.514 -15.641 1.00 1.42 H new ATOM 0 HE2 LYS B 14 -5.574 -2.460 -13.211 1.00 1.93 H new ATOM 0 HE3 LYS B 14 -6.840 -1.249 -13.157 1.00 1.93 H new ATOM 0 HZ1 LYS B 14 -8.002 -3.218 -12.755 1.00 2.37 H new ATOM 0 HZ2 LYS B 14 -8.223 -3.032 -14.428 1.00 2.37 H new ATOM 0 HZ3 LYS B 14 -7.067 -4.129 -13.840 1.00 2.37 H new ATOM 711 N LYS B 15 -3.271 -2.662 -17.347 1.00 0.48 N ATOM 712 CA LYS B 15 -2.888 -1.979 -18.617 1.00 0.47 C ATOM 713 C LYS B 15 -1.802 -0.931 -18.347 1.00 0.35 C ATOM 714 O LYS B 15 -1.934 -0.118 -17.456 1.00 0.35 O ATOM 715 CB LYS B 15 -4.171 -1.306 -19.105 1.00 0.61 C ATOM 716 CG LYS B 15 -5.115 -2.362 -19.680 1.00 1.06 C ATOM 717 CD LYS B 15 -5.990 -1.728 -20.763 1.00 1.42 C ATOM 718 CE LYS B 15 -6.692 -2.828 -21.562 1.00 2.20 C ATOM 719 NZ LYS B 15 -7.886 -2.166 -22.158 1.00 2.60 N ATOM 0 H LYS B 15 -3.453 -2.042 -16.558 1.00 0.48 H new ATOM 0 HA LYS B 15 -2.484 -2.673 -19.355 1.00 0.47 H new ATOM 0 HB2 LYS B 15 -4.655 -0.781 -18.281 1.00 0.61 H new ATOM 0 HB3 LYS B 15 -3.937 -0.560 -19.865 1.00 0.61 H new ATOM 0 HG2 LYS B 15 -4.541 -3.189 -20.099 1.00 1.06 H new ATOM 0 HG3 LYS B 15 -5.740 -2.776 -18.889 1.00 1.06 H new ATOM 0 HD2 LYS B 15 -6.728 -1.067 -20.308 1.00 1.42 H new ATOM 0 HD3 LYS B 15 -5.379 -1.116 -21.426 1.00 1.42 H new ATOM 0 HE2 LYS B 15 -6.038 -3.234 -22.334 1.00 2.20 H new ATOM 0 HE3 LYS B 15 -6.981 -3.660 -20.920 1.00 2.20 H new ATOM 0 HZ1 LYS B 15 -8.421 -2.857 -22.722 1.00 2.60 H new ATOM 0 HZ2 LYS B 15 -8.493 -1.795 -21.399 1.00 2.60 H new ATOM 0 HZ3 LYS B 15 -7.580 -1.383 -22.770 1.00 2.60 H new ATOM 733 N PRO B 16 -0.760 -0.990 -19.133 1.00 0.33 N ATOM 734 CA PRO B 16 0.361 -0.035 -18.979 1.00 0.29 C ATOM 735 C PRO B 16 -0.038 1.350 -19.498 1.00 0.31 C ATOM 736 O PRO B 16 -0.122 1.576 -20.688 1.00 0.63 O ATOM 737 CB PRO B 16 1.466 -0.636 -19.842 1.00 0.39 C ATOM 738 CG PRO B 16 0.755 -1.474 -20.858 1.00 0.45 C ATOM 739 CD PRO B 16 -0.533 -1.941 -20.226 1.00 0.43 C ATOM 0 HA PRO B 16 0.663 0.104 -17.941 1.00 0.29 H new ATOM 0 HB2 PRO B 16 2.061 0.143 -20.320 1.00 0.39 H new ATOM 0 HB3 PRO B 16 2.150 -1.238 -19.244 1.00 0.39 H new ATOM 0 HG2 PRO B 16 0.554 -0.897 -21.761 1.00 0.45 H new ATOM 0 HG3 PRO B 16 1.369 -2.324 -21.154 1.00 0.45 H new ATOM 0 HD2 PRO B 16 -1.355 -1.930 -20.942 1.00 0.43 H new ATOM 0 HD3 PRO B 16 -0.448 -2.962 -19.855 1.00 0.43 H new ATOM 747 N ILE B 17 -0.283 2.277 -18.612 1.00 0.39 N ATOM 748 CA ILE B 17 -0.676 3.646 -19.056 1.00 0.38 C ATOM 749 C ILE B 17 0.565 4.535 -19.190 1.00 0.37 C ATOM 750 O ILE B 17 1.680 4.090 -19.008 1.00 0.54 O ATOM 751 CB ILE B 17 -1.596 4.178 -17.956 1.00 0.46 C ATOM 752 CG1 ILE B 17 -2.542 3.067 -17.493 1.00 0.57 C ATOM 753 CG2 ILE B 17 -2.415 5.350 -18.498 1.00 1.00 C ATOM 754 CD1 ILE B 17 -2.071 2.526 -16.142 1.00 0.79 C ATOM 0 H ILE B 17 -0.228 2.147 -17.602 1.00 0.39 H new ATOM 0 HA ILE B 17 -1.169 3.635 -20.028 1.00 0.38 H new ATOM 0 HB ILE B 17 -0.992 4.514 -17.113 1.00 0.46 H new ATOM 0 HG12 ILE B 17 -3.558 3.452 -17.408 1.00 0.57 H new ATOM 0 HG13 ILE B 17 -2.566 2.264 -18.230 1.00 0.57 H new ATOM 0 HG21 ILE B 17 -3.071 5.729 -17.714 1.00 1.00 H new ATOM 0 HG22 ILE B 17 -1.743 6.144 -18.824 1.00 1.00 H new ATOM 0 HG23 ILE B 17 -3.016 5.014 -19.343 1.00 1.00 H new ATOM 0 HD11 ILE B 17 -2.744 1.735 -15.812 1.00 0.79 H new ATOM 0 HD12 ILE B 17 -1.062 2.126 -16.242 1.00 0.79 H new ATOM 0 HD13 ILE B 17 -2.070 3.332 -15.408 1.00 0.79 H new ATOM 766 N TYR B 18 0.378 5.788 -19.504 1.00 0.38 N ATOM 767 CA TYR B 18 1.547 6.704 -19.646 1.00 0.39 C ATOM 768 C TYR B 18 1.071 8.153 -19.771 1.00 0.40 C ATOM 769 O TYR B 18 1.126 8.745 -20.830 1.00 0.61 O ATOM 770 CB TYR B 18 2.245 6.256 -20.931 1.00 0.54 C ATOM 771 CG TYR B 18 3.731 6.496 -20.806 1.00 0.58 C ATOM 772 CD1 TYR B 18 4.458 5.867 -19.787 1.00 1.21 C ATOM 773 CD2 TYR B 18 4.380 7.349 -21.706 1.00 1.46 C ATOM 774 CE1 TYR B 18 5.835 6.092 -19.671 1.00 1.29 C ATOM 775 CE2 TYR B 18 5.757 7.573 -21.590 1.00 1.56 C ATOM 776 CZ TYR B 18 6.485 6.944 -20.572 1.00 0.91 C ATOM 777 OH TYR B 18 7.842 7.165 -20.457 1.00 1.12 O ATOM 0 H TYR B 18 -0.533 6.217 -19.668 1.00 0.38 H new ATOM 0 HA TYR B 18 2.213 6.662 -18.784 1.00 0.39 H new ATOM 0 HB2 TYR B 18 2.050 5.199 -21.114 1.00 0.54 H new ATOM 0 HB3 TYR B 18 1.847 6.806 -21.784 1.00 0.54 H new ATOM 0 HD1 TYR B 18 3.957 5.210 -19.092 1.00 1.21 H new ATOM 0 HD2 TYR B 18 3.818 7.835 -22.490 1.00 1.46 H new ATOM 0 HE1 TYR B 18 6.396 5.608 -18.886 1.00 1.29 H new ATOM 0 HE2 TYR B 18 6.258 8.231 -22.285 1.00 1.56 H new ATOM 0 HH TYR B 18 8.134 7.780 -21.162 1.00 1.12 H new ATOM 787 N LYS B 19 0.601 8.728 -18.698 1.00 0.31 N ATOM 788 CA LYS B 19 0.122 10.140 -18.757 1.00 0.40 C ATOM 789 C LYS B 19 0.708 10.950 -17.597 1.00 0.35 C ATOM 790 O LYS B 19 1.051 10.413 -16.563 1.00 0.71 O ATOM 791 CB LYS B 19 -1.399 10.046 -18.630 1.00 0.64 C ATOM 792 CG LYS B 19 -2.030 11.373 -19.058 1.00 1.13 C ATOM 793 CD LYS B 19 -2.382 11.313 -20.545 1.00 1.42 C ATOM 794 CE LYS B 19 -2.765 12.712 -21.036 1.00 1.78 C ATOM 795 NZ LYS B 19 -3.866 12.487 -22.014 1.00 2.07 N ATOM 0 H LYS B 19 0.528 8.282 -17.783 1.00 0.31 H new ATOM 0 HA LYS B 19 0.426 10.640 -19.676 1.00 0.40 H new ATOM 0 HB2 LYS B 19 -1.777 9.234 -19.251 1.00 0.64 H new ATOM 0 HB3 LYS B 19 -1.675 9.815 -17.601 1.00 0.64 H new ATOM 0 HG2 LYS B 19 -2.926 11.569 -18.469 1.00 1.13 H new ATOM 0 HG3 LYS B 19 -1.339 12.194 -18.870 1.00 1.13 H new ATOM 0 HD2 LYS B 19 -1.533 10.935 -21.116 1.00 1.42 H new ATOM 0 HD3 LYS B 19 -3.208 10.621 -20.706 1.00 1.42 H new ATOM 0 HE2 LYS B 19 -3.093 13.344 -20.211 1.00 1.78 H new ATOM 0 HE3 LYS B 19 -1.917 13.212 -21.504 1.00 1.78 H new ATOM 0 HZ1 LYS B 19 -4.183 13.401 -22.396 1.00 2.07 H new ATOM 0 HZ2 LYS B 19 -3.523 11.887 -22.791 1.00 2.07 H new ATOM 0 HZ3 LYS B 19 -4.662 12.015 -21.539 1.00 2.07 H new ATOM 809 N LYS B 20 0.824 12.240 -17.762 1.00 0.52 N ATOM 810 CA LYS B 20 1.386 13.087 -16.671 1.00 0.62 C ATOM 811 C LYS B 20 1.637 14.509 -17.182 1.00 1.17 C ATOM 812 O LYS B 20 2.283 14.711 -18.190 1.00 1.89 O ATOM 813 CB LYS B 20 2.706 12.417 -16.287 1.00 0.77 C ATOM 814 CG LYS B 20 2.653 11.986 -14.820 1.00 0.78 C ATOM 815 CD LYS B 20 3.811 12.632 -14.056 1.00 1.38 C ATOM 816 CE LYS B 20 3.350 12.998 -12.644 1.00 1.49 C ATOM 817 NZ LYS B 20 4.162 14.190 -12.274 1.00 1.98 N ATOM 0 H LYS B 20 0.553 12.744 -18.606 1.00 0.52 H new ATOM 0 HA LYS B 20 0.708 13.168 -15.822 1.00 0.62 H new ATOM 0 HB2 LYS B 20 2.886 11.552 -16.925 1.00 0.77 H new ATOM 0 HB3 LYS B 20 3.535 13.107 -16.445 1.00 0.77 H new ATOM 0 HG2 LYS B 20 1.702 12.281 -14.377 1.00 0.78 H new ATOM 0 HG3 LYS B 20 2.716 10.900 -14.746 1.00 0.78 H new ATOM 0 HD2 LYS B 20 4.656 11.946 -14.007 1.00 1.38 H new ATOM 0 HD3 LYS B 20 4.154 13.524 -14.581 1.00 1.38 H new ATOM 0 HE2 LYS B 20 2.284 13.224 -12.622 1.00 1.49 H new ATOM 0 HE3 LYS B 20 3.516 12.175 -11.948 1.00 1.49 H new ATOM 0 HZ1 LYS B 20 3.904 14.502 -11.316 1.00 1.98 H new ATOM 0 HZ2 LYS B 20 5.172 13.943 -12.297 1.00 1.98 H new ATOM 0 HZ3 LYS B 20 3.978 14.959 -12.950 1.00 1.98 H new