USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 179:sc= -0.524 (180deg=-0.526) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.055) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.123 -19.847 -12.736 1.00 0.00 N ATOM 125 CA GLY A 9 -0.618 -19.634 -14.087 1.00 0.00 C ATOM 126 C GLY A 9 0.744 -18.946 -14.065 1.00 0.00 C ATOM 127 O GLY A 9 1.563 -19.138 -14.963 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.537 -20.591 -14.603 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.326 -19.027 -14.651 1.00 0.00 H new ATOM 131 N LEU A 10 0.971 -18.132 -13.040 1.00 0.00 N ATOM 132 CA LEU A 10 2.226 -17.400 -12.909 1.00 0.00 C ATOM 133 C LEU A 10 3.404 -18.354 -12.746 1.00 0.00 C ATOM 134 O LEU A 10 4.481 -18.111 -13.286 1.00 0.00 O ATOM 135 CB LEU A 10 2.144 -16.442 -11.719 1.00 0.00 C ATOM 136 CG LEU A 10 3.455 -15.616 -11.584 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.131 -14.177 -11.163 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.370 -16.241 -10.520 1.00 0.00 C ATOM 0 H LEU A 10 0.303 -17.962 -12.288 1.00 0.00 H new ATOM 0 HA LEU A 10 2.388 -16.825 -13.821 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.296 -15.769 -11.846 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.969 -17.007 -10.803 1.00 0.00 H new ATOM 0 HG LEU A 10 3.959 -15.616 -12.551 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.056 -13.608 -11.071 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.492 -13.713 -11.915 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.614 -14.186 -10.203 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.284 -15.653 -10.435 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.856 -16.252 -9.559 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.620 -17.262 -10.810 1.00 0.00 H new ATOM 150 N ILE A 11 3.202 -19.431 -11.996 1.00 0.00 N ATOM 151 CA ILE A 11 4.267 -20.401 -11.769 1.00 0.00 C ATOM 152 C ILE A 11 4.740 -20.984 -13.094 1.00 0.00 C ATOM 153 O ILE A 11 5.935 -21.089 -13.321 1.00 0.00 O ATOM 154 CB ILE A 11 3.759 -21.526 -10.834 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.822 -21.074 -9.366 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.605 -22.796 -10.997 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.216 -19.680 -9.203 1.00 0.00 C ATOM 0 H ILE A 11 2.318 -19.654 -11.538 1.00 0.00 H new ATOM 0 HA ILE A 11 5.110 -19.900 -11.293 1.00 0.00 H new ATOM 0 HB ILE A 11 2.727 -21.742 -11.109 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.285 -21.785 -8.738 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.858 -21.068 -9.026 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.229 -23.572 -10.330 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.545 -23.144 -12.028 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.643 -22.576 -10.748 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.271 -19.380 -8.157 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.771 -18.968 -9.814 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.174 -19.697 -9.522 1.00 0.00 H new ATOM 169 N LEU A 12 3.815 -21.345 -13.966 1.00 0.00 N ATOM 170 CA LEU A 12 4.191 -21.913 -15.247 1.00 0.00 C ATOM 171 C LEU A 12 5.066 -20.929 -16.006 1.00 0.00 C ATOM 172 O LEU A 12 6.099 -21.309 -16.546 1.00 0.00 O ATOM 173 CB LEU A 12 2.932 -22.214 -16.052 1.00 0.00 C ATOM 174 CG LEU A 12 3.287 -22.938 -17.355 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.877 -24.329 -17.051 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.015 -23.081 -18.198 1.00 0.00 C ATOM 0 H LEU A 12 2.810 -21.256 -13.813 1.00 0.00 H new ATOM 0 HA LEU A 12 4.749 -22.836 -15.089 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.254 -22.829 -15.461 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.407 -21.286 -16.277 1.00 0.00 H new ATOM 0 HG LEU A 12 4.034 -22.362 -17.902 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.124 -24.832 -17.986 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.779 -24.218 -16.449 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.146 -24.923 -16.503 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.252 -23.595 -19.130 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.274 -23.657 -17.644 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.613 -22.093 -18.421 1.00 0.00 H new ATOM 188 N ILE A 13 4.664 -19.663 -16.007 1.00 0.00 N ATOM 189 CA ILE A 13 5.437 -18.616 -16.669 1.00 0.00 C ATOM 190 C ILE A 13 6.765 -18.413 -15.960 1.00 0.00 C ATOM 191 O ILE A 13 7.800 -18.212 -16.596 1.00 0.00 O ATOM 192 CB ILE A 13 4.646 -17.293 -16.667 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.595 -17.325 -17.786 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.597 -16.100 -16.875 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.644 -16.136 -17.634 1.00 0.00 C ATOM 0 H ILE A 13 3.809 -19.336 -15.558 1.00 0.00 H new ATOM 0 HA ILE A 13 5.625 -18.923 -17.698 1.00 0.00 H new ATOM 0 HB ILE A 13 4.149 -17.177 -15.704 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.085 -17.289 -18.759 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.035 -18.259 -17.745 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.024 -15.173 -16.871 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.332 -16.076 -16.070 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.110 -16.206 -17.831 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.899 -16.162 -18.430 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.144 -16.191 -16.667 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.210 -15.207 -17.697 1.00 0.00 H new ATOM 207 N PHE A 14 6.713 -18.418 -14.645 1.00 0.00 N ATOM 208 CA PHE A 14 7.898 -18.180 -13.857 1.00 0.00 C ATOM 209 C PHE A 14 8.973 -19.200 -14.208 1.00 0.00 C ATOM 210 O PHE A 14 10.150 -18.863 -14.333 1.00 0.00 O ATOM 211 CB PHE A 14 7.537 -18.254 -12.374 1.00 0.00 C ATOM 212 CG PHE A 14 8.506 -17.434 -11.549 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.576 -16.049 -11.735 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.329 -18.055 -10.604 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.470 -15.284 -10.977 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.221 -17.290 -9.845 1.00 0.00 C ATOM 217 CZ PHE A 14 10.293 -15.905 -10.031 1.00 0.00 C ATOM 0 H PHE A 14 5.865 -18.584 -14.103 1.00 0.00 H new ATOM 0 HA PHE A 14 8.293 -17.188 -14.075 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.522 -17.888 -12.223 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.555 -19.292 -12.041 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.940 -15.570 -12.464 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.276 -19.124 -10.460 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.525 -14.215 -11.122 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.855 -17.769 -9.114 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.983 -15.316 -9.445 1.00 0.00 H new ATOM 227 N VAL A 15 8.549 -20.442 -14.368 1.00 0.00 N ATOM 228 CA VAL A 15 9.464 -21.524 -14.705 1.00 0.00 C ATOM 229 C VAL A 15 10.202 -21.193 -15.994 1.00 0.00 C ATOM 230 O VAL A 15 11.409 -21.407 -16.105 1.00 0.00 O ATOM 231 CB VAL A 15 8.670 -22.820 -14.889 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.645 -23.997 -15.069 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.751 -23.053 -13.661 1.00 0.00 C ATOM 0 H VAL A 15 7.575 -20.729 -14.270 1.00 0.00 H new ATOM 0 HA VAL A 15 10.188 -21.649 -13.900 1.00 0.00 H new ATOM 0 HB VAL A 15 8.044 -22.743 -15.778 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.081 -24.920 -15.200 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.266 -23.824 -15.948 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.280 -24.082 -14.187 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.188 -23.977 -13.798 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.360 -23.129 -12.760 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.058 -22.218 -13.561 1.00 0.00 H new ATOM 243 N ILE A 16 9.468 -20.665 -16.960 1.00 0.00 N ATOM 244 CA ILE A 16 10.070 -20.300 -18.246 1.00 0.00 C ATOM 245 C ILE A 16 11.273 -19.406 -18.006 1.00 0.00 C ATOM 246 O ILE A 16 12.255 -19.454 -18.739 1.00 0.00 O ATOM 247 CB ILE A 16 9.064 -19.564 -19.123 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.765 -20.366 -19.180 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.632 -19.393 -20.533 1.00 0.00 C ATOM 250 CD1 ILE A 16 8.032 -21.807 -19.636 1.00 0.00 C ATOM 0 H ILE A 16 8.468 -20.479 -16.887 1.00 0.00 H new ATOM 0 HA ILE A 16 10.378 -21.213 -18.756 1.00 0.00 H new ATOM 0 HB ILE A 16 8.865 -18.579 -18.701 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.293 -20.373 -18.197 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.066 -19.887 -19.866 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.909 -18.866 -21.155 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.557 -18.818 -20.485 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.836 -20.373 -20.964 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.092 -22.358 -19.669 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.482 -21.797 -20.629 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.712 -22.291 -18.935 1.00 0.00 H new ATOM 262 N ALA A 17 11.178 -18.593 -16.973 1.00 0.00 N ATOM 263 CA ALA A 17 12.263 -17.692 -16.610 1.00 0.00 C ATOM 264 C ALA A 17 13.379 -18.469 -15.903 1.00 0.00 C ATOM 265 O ALA A 17 14.553 -18.169 -16.048 1.00 0.00 O ATOM 266 CB ALA A 17 11.715 -16.575 -15.702 1.00 0.00 C ATOM 0 H ALA A 17 10.360 -18.535 -16.366 1.00 0.00 H new ATOM 0 HA ALA A 17 12.682 -17.242 -17.510 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.525 -15.899 -15.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.943 -16.020 -16.234 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.289 -17.015 -14.800 1.00 0.00 H new ATOM 272 N LEU A 18 12.993 -19.464 -15.126 1.00 0.00 N ATOM 273 CA LEU A 18 13.952 -20.263 -14.381 1.00 0.00 C ATOM 274 C LEU A 18 14.858 -21.057 -15.297 1.00 0.00 C ATOM 275 O LEU A 18 16.058 -21.168 -15.045 1.00 0.00 O ATOM 276 CB LEU A 18 13.198 -21.206 -13.445 1.00 0.00 C ATOM 277 CG LEU A 18 12.374 -20.436 -12.390 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.077 -21.364 -11.226 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.125 -19.223 -11.862 1.00 0.00 C ATOM 0 H LEU A 18 12.020 -19.740 -14.993 1.00 0.00 H new ATOM 0 HA LEU A 18 14.585 -19.588 -13.805 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.534 -21.843 -14.030 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.908 -21.862 -12.942 1.00 0.00 H new ATOM 0 HG LEU A 18 11.456 -20.091 -12.866 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.495 -20.830 -10.474 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.509 -22.224 -11.582 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.013 -21.705 -10.785 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.511 -18.709 -11.122 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.057 -19.546 -11.399 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.345 -18.544 -12.686 1.00 0.00 H new ATOM 291 N ILE A 19 14.299 -21.607 -16.348 1.00 0.00 N ATOM 292 CA ILE A 19 15.106 -22.382 -17.269 1.00 0.00 C ATOM 293 C ILE A 19 16.209 -21.509 -17.869 1.00 0.00 C ATOM 294 O ILE A 19 17.355 -21.941 -17.991 1.00 0.00 O ATOM 295 CB ILE A 19 14.218 -22.989 -18.359 1.00 0.00 C ATOM 296 CG1 ILE A 19 15.077 -23.569 -19.487 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.284 -21.924 -18.913 1.00 0.00 C ATOM 298 CD1 ILE A 19 14.192 -24.400 -20.418 1.00 0.00 C ATOM 0 H ILE A 19 13.310 -21.537 -16.587 1.00 0.00 H new ATOM 0 HA ILE A 19 15.585 -23.199 -16.729 1.00 0.00 H new ATOM 0 HB ILE A 19 13.627 -23.794 -17.923 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.557 -22.765 -20.044 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.872 -24.189 -19.073 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.654 -22.360 -19.688 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.656 -21.537 -18.110 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.872 -21.110 -19.338 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.799 -24.815 -21.223 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.733 -25.212 -19.854 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.413 -23.766 -20.841 1.00 0.00 H new ATOM 310 N ILE A 20 15.865 -20.273 -18.222 1.00 0.00 N ATOM 311 CA ILE A 20 16.845 -19.347 -18.784 1.00 0.00 C ATOM 312 C ILE A 20 17.663 -18.684 -17.676 1.00 0.00 C ATOM 313 O ILE A 20 18.863 -18.461 -17.839 1.00 0.00 O ATOM 314 CB ILE A 20 16.148 -18.283 -19.643 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.180 -17.225 -20.134 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.022 -17.637 -18.841 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.109 -15.940 -19.297 1.00 0.00 C ATOM 0 H ILE A 20 14.923 -19.892 -18.130 1.00 0.00 H new ATOM 0 HA ILE A 20 17.525 -19.916 -19.418 1.00 0.00 H new ATOM 0 HB ILE A 20 15.714 -18.752 -20.526 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.185 -17.642 -20.078 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.991 -16.989 -21.181 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.527 -16.882 -19.452 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.299 -18.399 -18.550 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.434 -17.168 -17.947 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.843 -15.224 -19.667 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.110 -15.510 -19.375 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.324 -16.173 -18.254 1.00 0.00 H new ATOM 329 N PHE A 21 17.018 -18.369 -16.543 1.00 0.00 N ATOM 330 CA PHE A 21 17.716 -17.729 -15.427 1.00 0.00 C ATOM 331 C PHE A 21 18.173 -18.761 -14.398 1.00 0.00 C ATOM 332 O PHE A 21 19.367 -19.049 -14.299 1.00 0.00 O ATOM 333 CB PHE A 21 16.826 -16.680 -14.755 1.00 0.00 C ATOM 334 CG PHE A 21 16.592 -15.537 -15.722 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.667 -14.743 -16.146 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.303 -15.277 -16.204 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.451 -13.699 -17.053 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.090 -14.232 -17.108 1.00 0.00 C ATOM 339 CZ PHE A 21 16.163 -13.444 -17.533 1.00 0.00 C ATOM 0 H PHE A 21 16.027 -18.546 -16.379 1.00 0.00 H new ATOM 0 HA PHE A 21 18.597 -17.232 -15.833 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.875 -17.125 -14.462 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.300 -16.312 -13.845 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.662 -14.937 -15.773 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.472 -15.885 -15.877 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.280 -13.090 -17.382 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.095 -14.034 -17.478 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.997 -12.638 -18.232 1.00 0.00 H new ATOM 349 N GLY A 22 17.229 -19.325 -13.633 1.00 0.00 N ATOM 350 CA GLY A 22 17.566 -20.328 -12.624 1.00 0.00 C ATOM 351 C GLY A 22 17.078 -19.881 -11.243 1.00 0.00 C ATOM 352 O GLY A 22 17.134 -18.695 -10.920 1.00 0.00 O ATOM 0 H GLY A 22 16.235 -19.104 -13.695 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.111 -21.283 -12.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.645 -20.484 -12.603 1.00 0.00 H new ATOM 356 N PRO A 23 16.606 -20.789 -10.423 1.00 0.00 N ATOM 357 CA PRO A 23 16.111 -20.450 -9.057 1.00 0.00 C ATOM 358 C PRO A 23 17.249 -20.036 -8.124 1.00 0.00 C ATOM 359 O PRO A 23 17.014 -19.449 -7.070 1.00 0.00 O ATOM 360 CB PRO A 23 15.432 -21.743 -8.584 1.00 0.00 C ATOM 361 CG PRO A 23 16.117 -22.827 -9.343 1.00 0.00 C ATOM 362 CD PRO A 23 16.491 -22.231 -10.696 1.00 0.00 C ATOM 0 HA PRO A 23 15.433 -19.596 -9.060 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.545 -21.880 -7.509 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.362 -21.728 -8.793 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.004 -23.173 -8.812 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.462 -23.690 -9.466 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.428 -22.644 -11.070 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.729 -22.437 -11.448 1.00 0.00 H new ATOM 422 N PRO A 27 17.721 -15.407 -6.161 1.00 0.00 N ATOM 423 CA PRO A 27 18.076 -15.187 -4.724 1.00 0.00 C ATOM 424 C PRO A 27 19.471 -14.576 -4.586 1.00 0.00 C ATOM 425 O PRO A 27 19.731 -13.793 -3.673 1.00 0.00 O ATOM 426 CB PRO A 27 18.008 -16.598 -4.103 1.00 0.00 C ATOM 427 CG PRO A 27 17.240 -17.411 -5.090 1.00 0.00 C ATOM 428 CD PRO A 27 17.635 -16.840 -6.453 1.00 0.00 C ATOM 0 HA PRO A 27 17.406 -14.485 -4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.005 -17.008 -3.943 1.00 0.00 H new ATOM 0 HB3 PRO A 27 17.511 -16.580 -3.133 1.00 0.00 H new ATOM 0 HG2 PRO A 27 17.494 -18.468 -5.015 1.00 0.00 H new ATOM 0 HG3 PRO A 27 16.166 -17.328 -4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.584 -17.243 -6.806 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.891 -17.058 -7.219 1.00 0.00 H new ATOM 436 N GLU A 28 20.356 -14.945 -5.505 1.00 0.00 N ATOM 437 CA GLU A 28 21.721 -14.433 -5.489 1.00 0.00 C ATOM 438 C GLU A 28 21.738 -12.928 -5.736 1.00 0.00 C ATOM 439 O GLU A 28 22.492 -12.190 -5.103 1.00 0.00 O ATOM 440 CB GLU A 28 22.559 -15.154 -6.549 1.00 0.00 C ATOM 441 CG GLU A 28 23.965 -14.564 -6.549 1.00 0.00 C ATOM 442 CD GLU A 28 24.872 -15.327 -7.508 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.504 -16.419 -7.903 1.00 0.00 O ATOM 444 OE2 GLU A 28 25.927 -14.802 -7.834 1.00 0.00 O ATOM 0 H GLU A 28 20.154 -15.593 -6.266 1.00 0.00 H new ATOM 0 HA GLU A 28 22.151 -14.620 -4.505 1.00 0.00 H new ATOM 0 HB2 GLU A 28 22.598 -16.222 -6.337 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.102 -15.041 -7.532 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.924 -13.514 -6.838 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.380 -14.601 -5.542 1.00 0.00 H new ATOM 451 N ILE A 29 20.908 -12.484 -6.661 1.00 0.00 N ATOM 452 CA ILE A 29 20.828 -11.065 -6.996 1.00 0.00 C ATOM 453 C ILE A 29 20.310 -10.263 -5.806 1.00 0.00 C ATOM 454 O ILE A 29 20.831 -9.191 -5.496 1.00 0.00 O ATOM 455 CB ILE A 29 19.881 -10.890 -8.180 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.508 -11.516 -9.419 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.628 -9.403 -8.436 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.449 -11.660 -10.512 1.00 0.00 C ATOM 0 H ILE A 29 20.278 -13.081 -7.197 1.00 0.00 H new ATOM 0 HA ILE A 29 21.823 -10.701 -7.253 1.00 0.00 H new ATOM 0 HB ILE A 29 18.933 -11.378 -7.956 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.331 -10.896 -9.775 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.927 -12.492 -9.174 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.951 -9.290 -9.283 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.180 -8.952 -7.550 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.573 -8.906 -8.657 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.899 -12.108 -11.398 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.641 -12.298 -10.154 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.051 -10.677 -10.765 1.00 0.00 H new ATOM 470 N GLY A 30 19.280 -10.784 -5.150 1.00 0.00 N ATOM 471 CA GLY A 30 18.699 -10.102 -4.003 1.00 0.00 C ATOM 472 C GLY A 30 19.732 -9.931 -2.900 1.00 0.00 C ATOM 473 O GLY A 30 19.838 -8.866 -2.291 1.00 0.00 O ATOM 0 H GLY A 30 18.834 -11.669 -5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.320 -9.127 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.849 -10.671 -3.627 1.00 0.00 H new ATOM 477 N ARG A 31 20.493 -10.986 -2.650 1.00 0.00 N ATOM 478 CA ARG A 31 21.521 -10.956 -1.623 1.00 0.00 C ATOM 479 C ARG A 31 22.595 -9.949 -1.973 1.00 0.00 C ATOM 480 O ARG A 31 23.022 -9.152 -1.138 1.00 0.00 O ATOM 481 CB ARG A 31 22.167 -12.324 -1.558 1.00 0.00 C ATOM 482 CG ARG A 31 21.181 -13.333 -0.982 1.00 0.00 C ATOM 483 CD ARG A 31 21.685 -14.730 -1.272 1.00 0.00 C ATOM 484 NE ARG A 31 21.023 -15.702 -0.406 1.00 0.00 N ATOM 485 CZ ARG A 31 21.126 -17.008 -0.628 1.00 0.00 C ATOM 486 NH1 ARG A 31 21.827 -17.448 -1.637 1.00 0.00 N ATOM 487 NH2 ARG A 31 20.525 -17.853 0.167 1.00 0.00 N ATOM 0 H ARG A 31 20.417 -11.874 -3.146 1.00 0.00 H new ATOM 0 HA ARG A 31 21.065 -10.681 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.481 -12.636 -2.554 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.064 -12.284 -0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.075 -13.186 0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.194 -13.189 -1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 31 21.501 -14.980 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 31 22.763 -14.773 -1.119 1.00 0.00 H new ATOM 0 HE ARG A 31 20.470 -15.372 0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 31 22.297 -16.789 -2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.905 -18.451 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 31 19.978 -17.510 0.956 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.603 -18.856 -0.002 1.00 0.00 H new ATOM 501 N ALA A 32 23.037 -10.007 -3.219 1.00 0.00 N ATOM 502 CA ALA A 32 24.080 -9.108 -3.676 1.00 0.00 C ATOM 503 C ALA A 32 23.596 -7.666 -3.584 1.00 0.00 C ATOM 504 O ALA A 32 24.282 -6.803 -3.036 1.00 0.00 O ATOM 505 CB ALA A 32 24.455 -9.432 -5.120 1.00 0.00 C ATOM 0 H ALA A 32 22.694 -10.660 -3.924 1.00 0.00 H new ATOM 0 HA ALA A 32 24.958 -9.235 -3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.239 -8.752 -5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 32 24.816 -10.459 -5.181 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.579 -9.317 -5.758 1.00 0.00 H new ATOM 511 N ALA A 33 22.396 -7.424 -4.098 1.00 0.00 N ATOM 512 CA ALA A 33 21.808 -6.093 -4.041 1.00 0.00 C ATOM 513 C ALA A 33 21.548 -5.731 -2.591 1.00 0.00 C ATOM 514 O ALA A 33 21.529 -4.558 -2.217 1.00 0.00 O ATOM 515 CB ALA A 33 20.481 -6.068 -4.807 1.00 0.00 C ATOM 0 H ALA A 33 21.815 -8.127 -4.556 1.00 0.00 H new ATOM 0 HA ALA A 33 22.495 -5.378 -4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.051 -5.068 -4.757 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.657 -6.336 -5.849 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.790 -6.783 -4.361 1.00 0.00 H new ATOM 521 N GLY A 34 21.316 -6.761 -1.790 1.00 0.00 N ATOM 522 CA GLY A 34 21.018 -6.567 -0.389 1.00 0.00 C ATOM 523 C GLY A 34 22.110 -5.750 0.295 1.00 0.00 C ATOM 524 O GLY A 34 21.823 -4.854 1.090 1.00 0.00 O ATOM 0 H GLY A 34 21.330 -7.736 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.059 -6.059 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 34 20.921 -7.535 0.103 1.00 0.00 H new ATOM 528 N ARG A 35 23.360 -6.068 -0.018 1.00 0.00 N ATOM 529 CA ARG A 35 24.492 -5.360 0.574 1.00 0.00 C ATOM 530 C ARG A 35 24.566 -3.934 0.050 1.00 0.00 C ATOM 531 O ARG A 35 24.819 -2.994 0.801 1.00 0.00 O ATOM 532 CB ARG A 35 25.793 -6.101 0.247 1.00 0.00 C ATOM 533 CG ARG A 35 25.558 -7.613 0.325 1.00 0.00 C ATOM 534 CD ARG A 35 24.873 -7.969 1.651 1.00 0.00 C ATOM 535 NE ARG A 35 25.121 -9.363 1.998 1.00 0.00 N ATOM 536 CZ ARG A 35 24.368 -9.985 2.900 1.00 0.00 C ATOM 537 NH1 ARG A 35 23.389 -9.347 3.482 1.00 0.00 N ATOM 538 NH2 ARG A 35 24.607 -11.231 3.202 1.00 0.00 N ATOM 0 H ARG A 35 23.616 -6.806 -0.674 1.00 0.00 H new ATOM 0 HA ARG A 35 24.355 -5.325 1.655 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.138 -5.828 -0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.576 -5.808 0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 35 24.939 -7.937 -0.512 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.508 -8.142 0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.244 -7.320 2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.800 -7.794 1.571 1.00 0.00 H new ATOM 0 HE ARG A 35 25.882 -9.868 1.543 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.203 -8.373 3.244 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.810 -9.823 4.174 1.00 0.00 H new ATOM 0 HH21 ARG A 35 25.372 -11.729 2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.029 -11.708 3.894 1.00 0.00 H new ATOM 552 N THR A 36 24.338 -3.793 -1.245 1.00 0.00 N ATOM 553 CA THR A 36 24.368 -2.492 -1.893 1.00 0.00 C ATOM 554 C THR A 36 23.261 -1.598 -1.342 1.00 0.00 C ATOM 555 O THR A 36 23.469 -0.419 -1.085 1.00 0.00 O ATOM 556 CB THR A 36 24.201 -2.688 -3.408 1.00 0.00 C ATOM 557 OG1 THR A 36 25.435 -3.117 -3.964 1.00 0.00 O ATOM 558 CG2 THR A 36 23.756 -1.386 -4.080 1.00 0.00 C ATOM 0 H THR A 36 24.129 -4.569 -1.872 1.00 0.00 H new ATOM 0 HA THR A 36 25.322 -2.005 -1.693 1.00 0.00 H new ATOM 0 HB THR A 36 23.434 -3.442 -3.582 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.332 -3.245 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.644 -1.549 -5.152 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.802 -1.068 -3.660 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.505 -0.613 -3.907 1.00 0.00 H new ATOM 566 N LEU A 37 22.081 -2.160 -1.187 1.00 0.00 N ATOM 567 CA LEU A 37 20.956 -1.399 -0.683 1.00 0.00 C ATOM 568 C LEU A 37 21.142 -1.034 0.781 1.00 0.00 C ATOM 569 O LEU A 37 20.742 0.041 1.229 1.00 0.00 O ATOM 570 CB LEU A 37 19.689 -2.204 -0.848 1.00 0.00 C ATOM 571 CG LEU A 37 19.355 -2.320 -2.348 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.516 -3.573 -2.602 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.558 -1.090 -2.819 1.00 0.00 C ATOM 0 H LEU A 37 21.876 -3.136 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 37 20.888 -0.474 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 37 19.815 -3.196 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.867 -1.725 -0.316 1.00 0.00 H new ATOM 0 HG LEU A 37 20.292 -2.381 -2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.285 -3.647 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.076 -4.455 -2.290 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.589 -3.512 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.331 -1.188 -3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.629 -1.020 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.150 -0.189 -2.657 1.00 0.00 H new ATOM 585 N LEU A 38 21.734 -1.954 1.516 1.00 0.00 N ATOM 586 CA LEU A 38 21.968 -1.770 2.939 1.00 0.00 C ATOM 587 C LEU A 38 22.801 -0.529 3.182 1.00 0.00 C ATOM 588 O LEU A 38 22.540 0.226 4.107 1.00 0.00 O ATOM 589 CB LEU A 38 22.709 -3.003 3.468 1.00 0.00 C ATOM 590 CG LEU A 38 23.101 -2.828 4.941 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.858 -2.882 5.828 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.065 -3.945 5.327 1.00 0.00 C ATOM 0 H LEU A 38 22.066 -2.846 1.149 1.00 0.00 H new ATOM 0 HA LEU A 38 21.016 -1.648 3.455 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.077 -3.884 3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.603 -3.177 2.870 1.00 0.00 H new ATOM 0 HG LEU A 38 23.581 -1.859 5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 38 22.149 -2.757 6.871 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.173 -2.083 5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.363 -3.845 5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.352 -3.833 6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.579 -4.910 5.186 1.00 0.00 H new ATOM 0 HD23 LEU A 38 24.954 -3.891 4.699 1.00 0.00 H new ATOM 604 N GLU A 39 23.809 -0.323 2.369 1.00 0.00 N ATOM 605 CA GLU A 39 24.652 0.846 2.533 1.00 0.00 C ATOM 606 C GLU A 39 23.919 2.093 2.044 1.00 0.00 C ATOM 607 O GLU A 39 24.272 3.213 2.416 1.00 0.00 O ATOM 608 CB GLU A 39 25.971 0.668 1.785 1.00 0.00 C ATOM 609 CG GLU A 39 25.675 0.254 0.365 1.00 0.00 C ATOM 610 CD GLU A 39 26.952 0.271 -0.470 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.984 -0.116 0.053 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.879 0.674 -1.620 1.00 0.00 O ATOM 0 H GLU A 39 24.067 -0.937 1.597 1.00 0.00 H new ATOM 0 HA GLU A 39 24.878 0.967 3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.539 1.598 1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.585 -0.086 2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.239 -0.745 0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.938 0.929 -0.071 1.00 0.00 H new ATOM 619 N PHE A 40 22.909 1.897 1.187 1.00 0.00 N ATOM 620 CA PHE A 40 22.157 3.024 0.636 1.00 0.00 C ATOM 621 C PHE A 40 21.406 3.794 1.720 1.00 0.00 C ATOM 622 O PHE A 40 21.460 5.022 1.774 1.00 0.00 O ATOM 623 CB PHE A 40 21.160 2.484 -0.411 1.00 0.00 C ATOM 624 CG PHE A 40 21.295 3.220 -1.724 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.304 4.618 -1.737 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.414 2.502 -2.921 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.432 5.305 -2.950 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.541 3.189 -4.136 1.00 0.00 C ATOM 629 CZ PHE A 40 21.551 4.590 -4.149 1.00 0.00 C ATOM 0 H PHE A 40 22.599 0.980 0.865 1.00 0.00 H new ATOM 0 HA PHE A 40 22.860 3.719 0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.334 1.420 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.142 2.588 -0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.212 5.168 -0.812 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.408 1.422 -2.908 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.439 6.385 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.631 2.639 -5.061 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.651 5.120 -5.085 1.00 0.00 H new ATOM 639 N LYS A 41 20.696 3.064 2.564 1.00 0.00 N ATOM 640 CA LYS A 41 19.924 3.691 3.622 1.00 0.00 C ATOM 641 C LYS A 41 20.840 4.412 4.600 1.00 0.00 C ATOM 642 O LYS A 41 20.491 5.460 5.143 1.00 0.00 O ATOM 643 CB LYS A 41 19.096 2.642 4.353 1.00 0.00 C ATOM 644 CG LYS A 41 20.015 1.556 4.947 1.00 0.00 C ATOM 645 CD LYS A 41 19.969 1.604 6.484 1.00 0.00 C ATOM 646 CE LYS A 41 20.869 0.511 7.068 1.00 0.00 C ATOM 647 NZ LYS A 41 20.055 -0.712 7.321 1.00 0.00 N ATOM 0 H LYS A 41 20.638 2.046 2.538 1.00 0.00 H new ATOM 0 HA LYS A 41 19.254 4.425 3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.518 3.114 5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.382 2.188 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.701 0.573 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.038 1.706 4.602 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.296 2.583 6.836 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.945 1.467 6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.681 0.285 6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.326 0.857 7.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.666 -1.463 7.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.305 -0.494 8.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.626 -1.034 6.430 1.00 0.00 H new ATOM 661 N SER A 42 22.013 3.838 4.814 1.00 0.00 N ATOM 662 CA SER A 42 22.985 4.425 5.723 1.00 0.00 C ATOM 663 C SER A 42 23.465 5.764 5.180 1.00 0.00 C ATOM 664 O SER A 42 23.628 6.726 5.930 1.00 0.00 O ATOM 665 CB SER A 42 24.169 3.481 5.889 1.00 0.00 C ATOM 666 OG SER A 42 23.774 2.359 6.667 1.00 0.00 O ATOM 0 H SER A 42 22.315 2.969 4.373 1.00 0.00 H new ATOM 0 HA SER A 42 22.514 4.585 6.693 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.526 3.153 4.913 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.996 4.000 6.373 1.00 0.00 H new ATOM 0 HG SER A 42 24.535 1.750 6.773 1.00 0.00 H new ATOM 672 N ALA A 43 23.669 5.824 3.867 1.00 0.00 N ATOM 673 CA ALA A 43 24.108 7.060 3.230 1.00 0.00 C ATOM 674 C ALA A 43 22.987 8.091 3.285 1.00 0.00 C ATOM 675 O ALA A 43 23.225 9.276 3.496 1.00 0.00 O ATOM 676 CB ALA A 43 24.501 6.792 1.776 1.00 0.00 C ATOM 0 H ALA A 43 23.539 5.039 3.229 1.00 0.00 H new ATOM 0 HA ALA A 43 24.977 7.446 3.762 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.827 7.722 1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.314 6.067 1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.642 6.396 1.234 1.00 0.00 H new ATOM 682 N THR A 44 21.762 7.613 3.107 1.00 0.00 N ATOM 683 CA THR A 44 20.587 8.466 3.142 1.00 0.00 C ATOM 684 C THR A 44 20.408 9.095 4.523 1.00 0.00 C ATOM 685 O THR A 44 20.067 10.272 4.641 1.00 0.00 O ATOM 686 CB THR A 44 19.365 7.617 2.785 1.00 0.00 C ATOM 687 OG1 THR A 44 19.295 7.454 1.376 1.00 0.00 O ATOM 688 CG2 THR A 44 18.085 8.267 3.306 1.00 0.00 C ATOM 0 H THR A 44 21.558 6.628 2.935 1.00 0.00 H new ATOM 0 HA THR A 44 20.706 9.277 2.424 1.00 0.00 H new ATOM 0 HB THR A 44 19.465 6.639 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.513 6.909 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.228 7.647 3.041 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.141 8.364 4.390 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.970 9.254 2.859 1.00 0.00 H new ATOM 696 N LYS A 45 20.615 8.297 5.555 1.00 0.00 N ATOM 697 CA LYS A 45 20.447 8.776 6.915 1.00 0.00 C ATOM 698 C LYS A 45 21.267 10.039 7.123 1.00 0.00 C ATOM 699 O LYS A 45 20.897 10.914 7.904 1.00 0.00 O ATOM 700 CB LYS A 45 20.888 7.693 7.904 1.00 0.00 C ATOM 701 CG LYS A 45 20.999 8.273 9.341 1.00 0.00 C ATOM 702 CD LYS A 45 22.466 8.590 9.682 1.00 0.00 C ATOM 703 CE LYS A 45 23.171 7.330 10.190 1.00 0.00 C ATOM 704 NZ LYS A 45 22.798 7.094 11.614 1.00 0.00 N ATOM 0 H LYS A 45 20.898 7.320 5.478 1.00 0.00 H new ATOM 0 HA LYS A 45 19.396 9.006 7.087 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.173 6.871 7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.850 7.283 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.397 9.178 9.422 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.598 7.558 10.060 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.978 8.972 8.799 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.511 9.372 10.440 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.888 6.471 9.581 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.251 7.443 10.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.621 6.727 12.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.489 7.989 12.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 22.023 6.402 11.660 1.00 0.00 H new ATOM 718 N SER A 46 22.383 10.125 6.422 1.00 0.00 N ATOM 719 CA SER A 46 23.248 11.282 6.540 1.00 0.00 C ATOM 720 C SER A 46 22.664 12.485 5.794 1.00 0.00 C ATOM 721 O SER A 46 22.861 13.629 6.202 1.00 0.00 O ATOM 722 CB SER A 46 24.628 10.936 5.992 1.00 0.00 C ATOM 723 OG SER A 46 25.376 10.261 6.995 1.00 0.00 O ATOM 0 H SER A 46 22.709 9.412 5.769 1.00 0.00 H new ATOM 0 HA SER A 46 23.331 11.554 7.592 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.533 10.306 5.107 1.00 0.00 H new ATOM 0 HB3 SER A 46 25.147 11.843 5.683 1.00 0.00 H new ATOM 0 HG SER A 46 26.263 10.036 6.645 1.00 0.00 H new