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 Single : A 14 LYS NZ :NH3+ 146:sc= -0.0742 (180deg=-0.527) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc=-0.00697 (180deg=-0.553) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.191 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+ -119:sc= -0.0632 (180deg=-0.528) USER MOD Single : B 15 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.529) USER MOD Single : B 18 TYR OH : rot 180:sc= -0.201 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 -3.751 -10.291 -19.663 1.00 0.00 N ATOM 189 CA LEU A 12 -2.868 -9.335 -18.939 1.00 0.00 C ATOM 190 C LEU A 12 -1.946 -8.615 -19.926 1.00 0.00 C ATOM 191 O LEU A 12 -1.625 -9.129 -20.979 1.00 0.00 O ATOM 192 CB LEU A 12 -2.051 -10.198 -17.974 1.00 0.00 C ATOM 193 CG LEU A 12 -1.375 -11.331 -18.749 1.00 0.00 C ATOM 194 CD1 LEU A 12 0.028 -10.895 -19.173 1.00 0.00 C ATOM 195 CD2 LEU A 12 -1.274 -12.569 -17.853 1.00 0.00 C ATOM 0 HA LEU A 12 -3.436 -8.566 -18.415 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.300 -9.589 -17.471 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.699 -10.609 -17.200 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.964 -11.567 -19.635 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.509 -11.703 -19.725 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.042 -10.012 -19.809 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.619 -10.659 -18.288 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.793 -13.378 -18.403 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.684 -12.330 -16.968 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.273 -12.881 -17.550 1.00 0.00 H new ATOM 207 N GLY A 13 -1.517 -7.429 -19.592 1.00 0.00 N ATOM 208 CA GLY A 13 -0.616 -6.677 -20.511 1.00 0.00 C ATOM 209 C GLY A 13 0.741 -6.466 -19.837 1.00 0.00 C ATOM 210 O GLY A 13 1.748 -6.990 -20.269 1.00 0.00 O ATOM 0 H GLY A 13 -1.751 -6.948 -18.723 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.489 -7.227 -21.443 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.060 -5.715 -20.766 1.00 0.00 H new ATOM 214 N LYS A 14 0.775 -5.706 -18.776 1.00 0.00 N ATOM 215 CA LYS A 14 2.062 -5.466 -18.071 1.00 0.00 C ATOM 216 C LYS A 14 1.811 -4.754 -16.739 1.00 0.00 C ATOM 217 O LYS A 14 1.527 -5.379 -15.735 1.00 0.00 O ATOM 218 CB LYS A 14 2.877 -4.584 -19.019 1.00 0.00 C ATOM 219 CG LYS A 14 3.782 -5.463 -19.884 1.00 0.00 C ATOM 220 CD LYS A 14 5.103 -4.736 -20.145 1.00 0.00 C ATOM 221 CE LYS A 14 5.520 -4.940 -21.603 1.00 0.00 C ATOM 222 NZ LYS A 14 4.569 -4.112 -22.394 1.00 0.00 N ATOM 0 H LYS A 14 -0.036 -5.241 -18.368 1.00 0.00 H new ATOM 0 HA LYS A 14 2.585 -6.393 -17.835 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.210 -3.998 -19.651 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.478 -3.876 -18.448 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.970 -6.413 -19.383 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.289 -5.693 -20.828 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.993 -3.673 -19.933 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.877 -5.116 -19.478 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.550 -4.624 -21.767 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.460 -5.990 -21.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.056 -3.724 -23.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.770 -4.701 -22.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.216 -3.331 -21.805 1.00 0.00 H new ATOM 236 N LYS A 15 1.912 -3.456 -16.719 1.00 0.00 N ATOM 237 CA LYS A 15 1.677 -2.707 -15.450 1.00 0.00 C ATOM 238 C LYS A 15 1.333 -1.247 -15.754 1.00 0.00 C ATOM 239 O LYS A 15 1.855 -0.669 -16.685 1.00 0.00 O ATOM 240 CB LYS A 15 2.998 -2.799 -14.685 1.00 0.00 C ATOM 241 CG LYS A 15 3.169 -4.215 -14.130 1.00 0.00 C ATOM 242 CD LYS A 15 4.266 -4.217 -13.063 1.00 0.00 C ATOM 243 CE LYS A 15 5.454 -5.046 -13.553 1.00 0.00 C ATOM 244 NZ LYS A 15 5.964 -4.319 -14.748 1.00 0.00 N ATOM 0 H LYS A 15 2.147 -2.879 -17.526 1.00 0.00 H new ATOM 0 HA LYS A 15 0.845 -3.116 -14.877 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.830 -2.552 -15.344 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.010 -2.074 -13.871 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.230 -4.565 -13.702 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.428 -4.903 -14.934 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.584 -3.196 -12.852 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.881 -4.630 -12.131 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.222 -5.129 -12.784 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.149 -6.061 -13.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.985 -4.490 -14.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.470 -4.659 -15.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.793 -3.300 -14.633 1.00 0.00 H new ATOM 258 N PRO A 16 0.460 -0.702 -14.951 1.00 0.00 N ATOM 259 CA PRO A 16 0.030 0.708 -15.128 1.00 0.00 C ATOM 260 C PRO A 16 1.170 1.665 -14.775 1.00 0.00 C ATOM 261 O PRO A 16 1.552 1.805 -13.630 1.00 0.00 O ATOM 262 CB PRO A 16 -1.134 0.852 -14.151 1.00 0.00 C ATOM 263 CG PRO A 16 -0.897 -0.198 -13.114 1.00 0.00 C ATOM 264 CD PRO A 16 -0.200 -1.339 -13.806 1.00 0.00 C ATOM 0 HA PRO A 16 -0.252 0.946 -16.154 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.157 1.847 -13.707 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.091 0.704 -14.652 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.286 0.193 -12.300 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.839 -0.528 -12.675 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.521 -1.826 -13.149 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.907 -2.104 -14.126 1.00 0.00 H new ATOM 272 N ILE A 17 1.711 2.326 -15.760 1.00 0.00 N ATOM 273 CA ILE A 17 2.825 3.282 -15.503 1.00 0.00 C ATOM 274 C ILE A 17 2.318 4.720 -15.647 1.00 0.00 C ATOM 275 O ILE A 17 1.307 4.970 -16.271 1.00 0.00 O ATOM 276 CB ILE A 17 3.897 2.976 -16.560 1.00 0.00 C ATOM 277 CG1 ILE A 17 3.243 2.586 -17.891 1.00 0.00 C ATOM 278 CG2 ILE A 17 4.775 1.821 -16.073 1.00 0.00 C ATOM 279 CD1 ILE A 17 4.194 2.903 -19.045 1.00 0.00 C ATOM 0 H ILE A 17 1.428 2.245 -16.737 1.00 0.00 H new ATOM 0 HA ILE A 17 3.227 3.178 -14.495 1.00 0.00 H new ATOM 0 HB ILE A 17 4.504 3.869 -16.712 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.999 1.524 -17.890 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.306 3.128 -18.020 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.536 1.602 -16.822 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.257 2.100 -15.136 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.158 0.937 -15.914 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.726 2.625 -19.989 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.416 3.970 -19.051 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.119 2.341 -18.919 1.00 0.00 H new ATOM 291 N TYR A 18 3.005 5.668 -15.071 1.00 0.00 N ATOM 292 CA TYR A 18 2.547 7.082 -15.177 1.00 0.00 C ATOM 293 C TYR A 18 3.666 7.970 -15.727 1.00 0.00 C ATOM 294 O TYR A 18 4.552 8.388 -15.008 1.00 0.00 O ATOM 295 CB TYR A 18 2.193 7.491 -13.746 1.00 0.00 C ATOM 296 CG TYR A 18 0.826 8.134 -13.726 1.00 0.00 C ATOM 297 CD1 TYR A 18 -0.212 7.602 -14.502 1.00 0.00 C ATOM 298 CD2 TYR A 18 0.597 9.263 -12.930 1.00 0.00 C ATOM 299 CE1 TYR A 18 -1.478 8.199 -14.481 1.00 0.00 C ATOM 300 CE2 TYR A 18 -0.669 9.859 -12.910 1.00 0.00 C ATOM 301 CZ TYR A 18 -1.707 9.327 -13.685 1.00 0.00 C ATOM 302 OH TYR A 18 -2.955 9.916 -13.665 1.00 0.00 O ATOM 0 H TYR A 18 3.860 5.526 -14.534 1.00 0.00 H new ATOM 0 HA TYR A 18 1.701 7.188 -15.856 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.205 6.618 -13.094 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.939 8.186 -13.361 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.036 6.731 -15.116 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.397 9.674 -12.332 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.278 7.789 -15.079 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.846 10.730 -12.296 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.943 10.687 -13.060 1.00 0.00 H new ATOM 312 N LYS A 19 3.628 8.264 -16.997 1.00 0.00 N ATOM 313 CA LYS A 19 4.684 9.128 -17.596 1.00 0.00 C ATOM 314 C LYS A 19 4.132 9.851 -18.827 1.00 0.00 C ATOM 315 O LYS A 19 3.477 9.261 -19.665 1.00 0.00 O ATOM 316 CB LYS A 19 5.806 8.167 -17.994 1.00 0.00 C ATOM 317 CG LYS A 19 6.879 8.928 -18.776 1.00 0.00 C ATOM 318 CD LYS A 19 7.952 9.436 -17.811 1.00 0.00 C ATOM 319 CE LYS A 19 9.282 8.744 -18.115 1.00 0.00 C ATOM 320 NZ LYS A 19 9.347 7.601 -17.163 1.00 0.00 N ATOM 0 H LYS A 19 2.910 7.943 -17.647 1.00 0.00 H new ATOM 0 HA LYS A 19 5.034 9.895 -16.905 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.243 7.713 -17.104 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.405 7.356 -18.602 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.328 8.276 -19.525 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.429 9.765 -19.310 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.062 10.516 -17.908 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.654 9.237 -16.782 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.321 8.400 -19.148 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.122 9.424 -17.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.233 7.077 -17.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.315 7.960 -16.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.539 6.967 -17.326 1.00 0.00 H new ATOM 334 N LYS A 20 4.391 11.125 -18.946 1.00 0.00 N ATOM 335 CA LYS A 20 3.881 11.882 -20.121 1.00 0.00 C ATOM 336 C LYS A 20 4.161 13.378 -19.949 1.00 0.00 C ATOM 337 O LYS A 20 3.267 14.198 -20.013 1.00 0.00 O ATOM 338 CB LYS A 20 2.375 11.616 -20.144 1.00 0.00 C ATOM 339 CG LYS A 20 1.985 10.998 -21.487 1.00 0.00 C ATOM 340 CD LYS A 20 0.725 11.684 -22.019 1.00 0.00 C ATOM 341 CE LYS A 20 1.077 12.509 -23.259 1.00 0.00 C ATOM 342 NZ LYS A 20 -0.158 13.281 -23.569 1.00 0.00 N ATOM 0 H LYS A 20 4.934 11.673 -18.279 1.00 0.00 H new ATOM 0 HA LYS A 20 4.362 11.574 -21.050 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.101 10.945 -19.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.829 12.546 -19.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.801 11.109 -22.201 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.808 9.929 -21.369 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.030 10.938 -22.268 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.297 12.328 -21.251 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.920 13.173 -23.066 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.361 11.867 -24.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.004 13.873 -24.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.941 12.623 -23.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.400 13.888 -22.760 1.00 0.00 H new ATOM 663 N LEU B 12 -0.541 -10.598 -13.243 1.00 0.00 N ATOM 664 CA LEU B 12 -0.957 -9.454 -14.101 1.00 0.00 C ATOM 665 C LEU B 12 -1.459 -8.297 -13.233 1.00 0.00 C ATOM 666 O LEU B 12 -1.939 -8.494 -12.134 1.00 0.00 O ATOM 667 CB LEU B 12 -2.087 -9.998 -14.975 1.00 0.00 C ATOM 668 CG LEU B 12 -3.159 -10.635 -14.088 1.00 0.00 C ATOM 669 CD1 LEU B 12 -4.233 -9.598 -13.757 1.00 0.00 C ATOM 670 CD2 LEU B 12 -3.800 -11.812 -14.828 1.00 0.00 C ATOM 0 HA LEU B 12 -0.132 -9.068 -14.699 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -2.522 -9.193 -15.568 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -1.696 -10.735 -15.676 1.00 0.00 H new ATOM 0 HG LEU B 12 -2.701 -10.990 -13.165 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -4.996 -10.053 -13.125 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -3.779 -8.759 -13.230 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -4.691 -9.242 -14.680 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.564 -12.266 -14.197 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.257 -11.456 -15.751 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.036 -12.553 -15.064 1.00 0.00 H new ATOM 682 N GLY B 13 -1.354 -7.090 -13.719 1.00 0.00 N ATOM 683 CA GLY B 13 -1.826 -5.922 -12.924 1.00 0.00 C ATOM 684 C GLY B 13 -2.983 -5.241 -13.654 1.00 0.00 C ATOM 685 O GLY B 13 -4.105 -5.231 -13.189 1.00 0.00 O ATOM 0 H GLY B 13 -0.962 -6.863 -14.633 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -2.148 -6.248 -11.935 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.009 -5.215 -12.776 1.00 0.00 H new ATOM 689 N LYS B 14 -2.721 -4.672 -14.799 1.00 0.00 N ATOM 690 CA LYS B 14 -3.804 -3.996 -15.562 1.00 0.00 C ATOM 691 C LYS B 14 -3.312 -3.625 -16.964 1.00 0.00 C ATOM 692 O LYS B 14 -3.347 -4.427 -17.876 1.00 0.00 O ATOM 693 CB LYS B 14 -4.142 -2.744 -14.751 1.00 0.00 C ATOM 694 CG LYS B 14 -5.309 -3.045 -13.809 1.00 0.00 C ATOM 695 CD LYS B 14 -6.192 -1.802 -13.674 1.00 0.00 C ATOM 696 CE LYS B 14 -6.616 -1.632 -12.214 1.00 0.00 C ATOM 697 NZ LYS B 14 -5.382 -1.194 -11.504 1.00 0.00 N ATOM 0 H LYS B 14 -1.801 -4.647 -15.238 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.677 -4.635 -15.697 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -3.272 -2.423 -14.178 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -4.403 -1.924 -15.420 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -5.895 -3.880 -14.194 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.932 -3.344 -12.831 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.649 -0.919 -14.011 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -7.072 -1.897 -14.310 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.411 -0.892 -12.117 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -6.998 -2.566 -11.802 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.134 -1.894 -10.776 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -4.600 -1.111 -12.185 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -5.549 -0.271 -11.055 1.00 0.00 H new ATOM 711 N LYS B 15 -2.853 -2.419 -17.144 1.00 0.00 N ATOM 712 CA LYS B 15 -2.359 -2.000 -18.487 1.00 0.00 C ATOM 713 C LYS B 15 -1.420 -0.799 -18.354 1.00 0.00 C ATOM 714 O LYS B 15 -1.622 0.055 -17.514 1.00 0.00 O ATOM 715 CB LYS B 15 -3.615 -1.616 -19.270 1.00 0.00 C ATOM 716 CG LYS B 15 -4.384 -2.881 -19.654 1.00 0.00 C ATOM 717 CD LYS B 15 -5.407 -2.547 -20.742 1.00 0.00 C ATOM 718 CE LYS B 15 -6.821 -2.729 -20.187 1.00 0.00 C ATOM 719 NZ LYS B 15 -6.942 -1.715 -19.103 1.00 0.00 N ATOM 0 H LYS B 15 -2.798 -1.704 -16.419 1.00 0.00 H new ATOM 0 HA LYS B 15 -1.795 -2.789 -18.984 1.00 0.00 H new ATOM 0 HB2 LYS B 15 -4.246 -0.963 -18.668 1.00 0.00 H new ATOM 0 HB3 LYS B 15 -3.342 -1.058 -20.166 1.00 0.00 H new ATOM 0 HG2 LYS B 15 -3.693 -3.645 -20.012 1.00 0.00 H new ATOM 0 HG3 LYS B 15 -4.889 -3.292 -18.780 1.00 0.00 H new ATOM 0 HD2 LYS B 15 -5.268 -1.521 -21.084 1.00 0.00 H new ATOM 0 HD3 LYS B 15 -5.258 -3.194 -21.607 1.00 0.00 H new ATOM 0 HE2 LYS B 15 -7.572 -2.571 -20.961 1.00 0.00 H new ATOM 0 HE3 LYS B 15 -6.967 -3.738 -19.802 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 -7.933 -1.411 -19.021 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 -6.632 -2.131 -18.202 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 -6.346 -0.893 -19.328 1.00 0.00 H new ATOM 733 N PRO B 16 -0.421 -0.776 -19.194 1.00 0.00 N ATOM 734 CA PRO B 16 0.571 0.329 -19.177 1.00 0.00 C ATOM 735 C PRO B 16 -0.067 1.628 -19.673 1.00 0.00 C ATOM 736 O PRO B 16 -0.383 1.777 -20.837 1.00 0.00 O ATOM 737 CB PRO B 16 1.659 -0.153 -20.133 1.00 0.00 C ATOM 738 CG PRO B 16 0.971 -1.121 -21.040 1.00 0.00 C ATOM 739 CD PRO B 16 -0.124 -1.767 -20.234 1.00 0.00 C ATOM 0 HA PRO B 16 0.956 0.547 -18.181 1.00 0.00 H new ATOM 0 HB2 PRO B 16 2.089 0.677 -20.694 1.00 0.00 H new ATOM 0 HB3 PRO B 16 2.477 -0.630 -19.593 1.00 0.00 H new ATOM 0 HG2 PRO B 16 0.560 -0.610 -21.911 1.00 0.00 H new ATOM 0 HG3 PRO B 16 1.672 -1.869 -21.410 1.00 0.00 H new ATOM 0 HD2 PRO B 16 -1.000 -1.979 -20.847 1.00 0.00 H new ATOM 0 HD3 PRO B 16 0.201 -2.714 -19.804 1.00 0.00 H new ATOM 747 N ILE B 17 -0.248 2.569 -18.791 1.00 0.00 N ATOM 748 CA ILE B 17 -0.858 3.869 -19.191 1.00 0.00 C ATOM 749 C ILE B 17 0.214 4.962 -19.209 1.00 0.00 C ATOM 750 O ILE B 17 1.252 4.835 -18.593 1.00 0.00 O ATOM 751 CB ILE B 17 -1.930 4.176 -18.135 1.00 0.00 C ATOM 752 CG1 ILE B 17 -1.467 3.711 -16.748 1.00 0.00 C ATOM 753 CG2 ILE B 17 -3.227 3.453 -18.501 1.00 0.00 C ATOM 754 CD1 ILE B 17 -2.162 4.537 -15.667 1.00 0.00 C ATOM 0 H ILE B 17 0.001 2.495 -17.805 1.00 0.00 H new ATOM 0 HA ILE B 17 -1.293 3.825 -20.189 1.00 0.00 H new ATOM 0 HB ILE B 17 -2.097 5.253 -18.110 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -1.695 2.654 -16.614 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -0.386 3.817 -16.661 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -3.989 3.670 -17.752 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -3.571 3.794 -19.478 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -3.047 2.378 -18.535 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -1.830 4.203 -14.684 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.911 5.590 -15.796 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -3.241 4.408 -15.748 1.00 0.00 H new ATOM 766 N TYR B 18 -0.022 6.034 -19.914 1.00 0.00 N ATOM 767 CA TYR B 18 0.995 7.123 -19.969 1.00 0.00 C ATOM 768 C TYR B 18 0.373 8.460 -19.560 1.00 0.00 C ATOM 769 O TYR B 18 -0.273 9.124 -20.349 1.00 0.00 O ATOM 770 CB TYR B 18 1.449 7.166 -21.428 1.00 0.00 C ATOM 771 CG TYR B 18 2.958 7.162 -21.490 1.00 0.00 C ATOM 772 CD1 TYR B 18 3.694 6.339 -20.627 1.00 0.00 C ATOM 773 CD2 TYR B 18 3.624 7.981 -22.410 1.00 0.00 C ATOM 774 CE1 TYR B 18 5.093 6.336 -20.686 1.00 0.00 C ATOM 775 CE2 TYR B 18 5.021 7.978 -22.469 1.00 0.00 C ATOM 776 CZ TYR B 18 5.757 7.156 -21.607 1.00 0.00 C ATOM 777 OH TYR B 18 7.135 7.152 -21.665 1.00 0.00 O ATOM 0 H TYR B 18 -0.871 6.203 -20.453 1.00 0.00 H new ATOM 0 HA TYR B 18 1.826 6.943 -19.287 1.00 0.00 H new ATOM 0 HB2 TYR B 18 1.051 6.307 -21.969 1.00 0.00 H new ATOM 0 HB3 TYR B 18 1.057 8.059 -21.915 1.00 0.00 H new ATOM 0 HD1 TYR B 18 3.182 5.707 -19.916 1.00 0.00 H new ATOM 0 HD2 TYR B 18 3.058 8.616 -23.075 1.00 0.00 H new ATOM 0 HE1 TYR B 18 5.660 5.701 -20.021 1.00 0.00 H new ATOM 0 HE2 TYR B 18 5.533 8.610 -23.180 1.00 0.00 H new ATOM 0 HH TYR B 18 7.435 7.776 -22.358 1.00 0.00 H new ATOM 787 N LYS B 19 0.566 8.862 -18.335 1.00 0.00 N ATOM 788 CA LYS B 19 -0.007 10.158 -17.873 1.00 0.00 C ATOM 789 C LYS B 19 0.832 10.722 -16.724 1.00 0.00 C ATOM 790 O LYS B 19 1.198 10.016 -15.805 1.00 0.00 O ATOM 791 CB LYS B 19 -1.419 9.819 -17.393 1.00 0.00 C ATOM 792 CG LYS B 19 -2.046 11.051 -16.738 1.00 0.00 C ATOM 793 CD LYS B 19 -2.829 11.844 -17.784 1.00 0.00 C ATOM 794 CE LYS B 19 -4.318 11.824 -17.434 1.00 0.00 C ATOM 795 NZ LYS B 19 -4.888 10.710 -18.242 1.00 0.00 N ATOM 0 H LYS B 19 1.097 8.348 -17.632 1.00 0.00 H new ATOM 0 HA LYS B 19 -0.017 10.912 -18.660 1.00 0.00 H new ATOM 0 HB2 LYS B 19 -2.031 9.490 -18.233 1.00 0.00 H new ATOM 0 HB3 LYS B 19 -1.384 8.994 -16.681 1.00 0.00 H new ATOM 0 HG2 LYS B 19 -2.708 10.747 -15.927 1.00 0.00 H new ATOM 0 HG3 LYS B 19 -1.269 11.677 -16.299 1.00 0.00 H new ATOM 0 HD2 LYS B 19 -2.468 12.872 -17.822 1.00 0.00 H new ATOM 0 HD3 LYS B 19 -2.672 11.415 -18.773 1.00 0.00 H new ATOM 0 HE2 LYS B 19 -4.471 11.657 -16.368 1.00 0.00 H new ATOM 0 HE3 LYS B 19 -4.794 12.773 -17.679 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 -5.908 10.633 -18.056 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 -4.734 10.900 -19.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 -4.421 9.818 -17.982 1.00 0.00 H new ATOM 809 N LYS B 20 1.141 11.989 -16.768 1.00 0.00 N ATOM 810 CA LYS B 20 1.957 12.595 -15.680 1.00 0.00 C ATOM 811 C LYS B 20 2.332 14.036 -16.039 1.00 0.00 C ATOM 812 O LYS B 20 3.490 14.401 -16.051 1.00 0.00 O ATOM 813 CB LYS B 20 3.207 11.722 -15.585 1.00 0.00 C ATOM 814 CG LYS B 20 3.335 11.164 -14.167 1.00 0.00 C ATOM 815 CD LYS B 20 4.781 11.310 -13.688 1.00 0.00 C ATOM 816 CE LYS B 20 4.847 12.350 -12.568 1.00 0.00 C ATOM 817 NZ LYS B 20 6.301 12.557 -12.320 1.00 0.00 N ATOM 0 H LYS B 20 0.863 12.630 -17.511 1.00 0.00 H new ATOM 0 HA LYS B 20 1.417 12.634 -14.734 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.148 10.905 -16.304 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.091 12.307 -15.838 1.00 0.00 H new ATOM 0 HG2 LYS B 20 2.663 11.696 -13.494 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.039 10.115 -14.150 1.00 0.00 H new ATOM 0 HD2 LYS B 20 5.155 10.351 -13.330 1.00 0.00 H new ATOM 0 HD3 LYS B 20 5.421 11.612 -14.517 1.00 0.00 H new ATOM 0 HE2 LYS B 20 4.361 13.280 -12.863 1.00 0.00 H new ATOM 0 HE3 LYS B 20 4.340 11.996 -11.670 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 6.428 13.259 -11.563 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 6.736 11.657 -12.034 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 6.756 12.900 -13.190 1.00 0.00 H new