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+ -167:sc= -3.48! (180deg=-4.18!) USER MOD Single : A 42 SER OG : rot 93:sc= 0.0992 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0432) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.239 -19.184 -12.564 1.00 0.00 N ATOM 125 CA GLY A 9 -0.692 -18.989 -13.900 1.00 0.00 C ATOM 126 C GLY A 9 0.708 -18.387 -13.837 1.00 0.00 C ATOM 127 O GLY A 9 1.525 -18.598 -14.733 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.658 -19.943 -14.425 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.348 -18.333 -14.473 1.00 0.00 H new ATOM 131 N LEU A 10 0.980 -17.630 -12.778 1.00 0.00 N ATOM 132 CA LEU A 10 2.282 -16.995 -12.618 1.00 0.00 C ATOM 133 C LEU A 10 3.388 -18.036 -12.469 1.00 0.00 C ATOM 134 O LEU A 10 4.479 -17.863 -13.003 1.00 0.00 O ATOM 135 CB LEU A 10 2.261 -16.065 -11.400 1.00 0.00 C ATOM 136 CG LEU A 10 3.621 -15.324 -11.248 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.389 -13.874 -10.793 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.496 -16.028 -10.198 1.00 0.00 C ATOM 0 H LEU A 10 0.320 -17.443 -12.023 1.00 0.00 H new ATOM 0 HA LEU A 10 2.491 -16.410 -13.514 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.455 -15.338 -11.505 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.054 -16.643 -10.499 1.00 0.00 H new ATOM 0 HG LEU A 10 4.122 -15.334 -12.216 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.348 -13.367 -10.691 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.781 -13.353 -11.533 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.873 -13.872 -9.833 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.444 -15.500 -10.101 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.982 -16.029 -9.237 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.683 -17.055 -10.510 1.00 0.00 H new ATOM 150 N ILE A 11 3.102 -19.113 -11.744 1.00 0.00 N ATOM 151 CA ILE A 11 4.093 -20.163 -11.535 1.00 0.00 C ATOM 152 C ILE A 11 4.520 -20.755 -12.869 1.00 0.00 C ATOM 153 O ILE A 11 5.704 -20.941 -13.103 1.00 0.00 O ATOM 154 CB ILE A 11 3.499 -21.261 -10.618 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.591 -20.831 -9.145 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.252 -22.586 -10.803 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.068 -19.404 -8.976 1.00 0.00 C ATOM 0 H ILE A 11 2.202 -19.281 -11.295 1.00 0.00 H new ATOM 0 HA ILE A 11 4.973 -19.737 -11.053 1.00 0.00 H new ATOM 0 HB ILE A 11 2.454 -21.401 -10.893 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.013 -21.514 -8.523 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.625 -20.889 -8.806 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.820 -23.344 -10.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.169 -22.910 -11.840 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.303 -22.446 -10.550 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.139 -19.112 -7.928 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.665 -18.723 -9.583 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.027 -19.358 -9.296 1.00 0.00 H new ATOM 169 N LEU A 12 3.571 -21.029 -13.743 1.00 0.00 N ATOM 170 CA LEU A 12 3.903 -21.598 -15.035 1.00 0.00 C ATOM 171 C LEU A 12 4.849 -20.669 -15.771 1.00 0.00 C ATOM 172 O LEU A 12 5.853 -21.111 -16.318 1.00 0.00 O ATOM 173 CB LEU A 12 2.622 -21.783 -15.843 1.00 0.00 C ATOM 174 CG LEU A 12 2.918 -22.477 -17.179 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.426 -23.910 -16.939 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.630 -22.511 -18.011 1.00 0.00 C ATOM 0 H LEU A 12 2.576 -20.869 -13.586 1.00 0.00 H new ATOM 0 HA LEU A 12 4.389 -22.564 -14.899 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.908 -22.375 -15.271 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.159 -20.814 -16.026 1.00 0.00 H new ATOM 0 HG LEU A 12 3.692 -21.925 -17.712 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.631 -24.388 -17.897 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.340 -23.877 -16.346 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.667 -24.480 -16.404 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.826 -23.002 -18.964 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.862 -23.063 -17.470 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.286 -21.492 -18.191 1.00 0.00 H new ATOM 188 N ILE A 13 4.543 -19.380 -15.745 1.00 0.00 N ATOM 189 CA ILE A 13 5.393 -18.383 -16.386 1.00 0.00 C ATOM 190 C ILE A 13 6.727 -18.296 -15.674 1.00 0.00 C ATOM 191 O ILE A 13 7.775 -18.157 -16.303 1.00 0.00 O ATOM 192 CB ILE A 13 4.703 -17.003 -16.370 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.661 -16.944 -17.497 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.743 -15.884 -16.562 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.735 -15.743 -17.290 1.00 0.00 C ATOM 0 H ILE A 13 3.714 -18.999 -15.288 1.00 0.00 H new ATOM 0 HA ILE A 13 5.561 -18.685 -17.420 1.00 0.00 H new ATOM 0 HB ILE A 13 4.211 -16.860 -15.408 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.161 -16.866 -18.462 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.078 -17.865 -17.513 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.242 -14.916 -16.549 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.475 -15.925 -15.755 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.249 -16.018 -17.518 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.999 -15.708 -18.093 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.223 -15.839 -16.333 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.323 -14.825 -17.296 1.00 0.00 H new ATOM 207 N PHE A 14 6.677 -18.325 -14.362 1.00 0.00 N ATOM 208 CA PHE A 14 7.877 -18.191 -13.580 1.00 0.00 C ATOM 209 C PHE A 14 8.879 -19.272 -13.967 1.00 0.00 C ATOM 210 O PHE A 14 10.075 -19.012 -14.103 1.00 0.00 O ATOM 211 CB PHE A 14 7.518 -18.287 -12.099 1.00 0.00 C ATOM 212 CG PHE A 14 8.529 -17.536 -11.263 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.573 -16.140 -11.326 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.417 -18.228 -10.436 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.507 -15.434 -10.562 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.354 -17.524 -9.674 1.00 0.00 C ATOM 217 CZ PHE A 14 10.401 -16.126 -9.737 1.00 0.00 C ATOM 0 H PHE A 14 5.821 -18.440 -13.819 1.00 0.00 H new ATOM 0 HA PHE A 14 8.338 -17.222 -13.773 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.522 -17.877 -11.932 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.488 -19.333 -11.792 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.885 -15.607 -11.965 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.380 -19.306 -10.385 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.539 -14.355 -10.608 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.042 -18.059 -9.036 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.126 -15.582 -9.150 1.00 0.00 H new ATOM 227 N VAL A 15 8.371 -20.482 -14.150 1.00 0.00 N ATOM 228 CA VAL A 15 9.205 -21.614 -14.523 1.00 0.00 C ATOM 229 C VAL A 15 9.958 -21.312 -15.809 1.00 0.00 C ATOM 230 O VAL A 15 11.146 -21.617 -15.936 1.00 0.00 O ATOM 231 CB VAL A 15 8.326 -22.854 -14.723 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.229 -24.087 -14.867 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.364 -23.027 -13.518 1.00 0.00 C ATOM 0 H VAL A 15 7.381 -20.705 -14.046 1.00 0.00 H new ATOM 0 HA VAL A 15 9.926 -21.800 -13.727 1.00 0.00 H new ATOM 0 HB VAL A 15 7.725 -22.737 -15.625 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.613 -24.975 -15.010 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.885 -23.959 -15.728 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.831 -24.204 -13.966 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.745 -23.911 -13.671 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.944 -23.145 -12.603 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.726 -22.147 -13.432 1.00 0.00 H new ATOM 243 N ILE A 16 9.259 -20.706 -16.755 1.00 0.00 N ATOM 244 CA ILE A 16 9.871 -20.362 -18.038 1.00 0.00 C ATOM 245 C ILE A 16 11.136 -19.560 -17.810 1.00 0.00 C ATOM 246 O ILE A 16 12.089 -19.656 -18.574 1.00 0.00 O ATOM 247 CB ILE A 16 8.905 -19.550 -18.893 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.558 -20.259 -18.938 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.460 -19.400 -20.309 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.715 -21.711 -19.414 1.00 0.00 C ATOM 0 H ILE A 16 8.278 -20.442 -16.666 1.00 0.00 H new ATOM 0 HA ILE A 16 10.114 -21.287 -18.560 1.00 0.00 H new ATOM 0 HB ILE A 16 8.781 -18.558 -18.458 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.102 -20.245 -17.948 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.884 -19.724 -19.607 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.763 -18.819 -20.913 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.422 -18.888 -20.271 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.591 -20.386 -20.755 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.738 -22.194 -19.437 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.148 -21.721 -20.414 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.370 -22.250 -18.729 1.00 0.00 H new ATOM 262 N ALA A 17 11.131 -18.773 -16.754 1.00 0.00 N ATOM 263 CA ALA A 17 12.289 -17.958 -16.403 1.00 0.00 C ATOM 264 C ALA A 17 13.357 -18.824 -15.724 1.00 0.00 C ATOM 265 O ALA A 17 14.548 -18.612 -15.890 1.00 0.00 O ATOM 266 CB ALA A 17 11.842 -16.812 -15.475 1.00 0.00 C ATOM 0 H ALA A 17 10.339 -18.676 -16.119 1.00 0.00 H new ATOM 0 HA ALA A 17 12.724 -17.531 -17.307 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.705 -16.201 -15.210 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.104 -16.195 -15.988 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.401 -17.228 -14.569 1.00 0.00 H new ATOM 272 N LEU A 18 12.916 -19.789 -14.941 1.00 0.00 N ATOM 273 CA LEU A 18 13.826 -20.666 -14.222 1.00 0.00 C ATOM 274 C LEU A 18 14.660 -21.505 -15.167 1.00 0.00 C ATOM 275 O LEU A 18 15.853 -21.709 -14.939 1.00 0.00 O ATOM 276 CB LEU A 18 13.010 -21.575 -13.296 1.00 0.00 C ATOM 277 CG LEU A 18 12.219 -20.770 -12.244 1.00 0.00 C ATOM 278 CD1 LEU A 18 11.854 -21.686 -11.090 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.037 -19.611 -11.702 1.00 0.00 C ATOM 0 H LEU A 18 11.928 -19.988 -14.785 1.00 0.00 H new ATOM 0 HA LEU A 18 14.513 -20.051 -13.640 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.318 -22.171 -13.891 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.679 -22.272 -12.791 1.00 0.00 H new ATOM 0 HG LEU A 18 11.325 -20.371 -12.724 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.295 -21.124 -10.342 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.242 -22.509 -11.458 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.763 -22.084 -10.640 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.450 -19.065 -10.963 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.944 -19.993 -11.234 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.305 -18.941 -12.519 1.00 0.00 H new ATOM 291 N ILE A 19 14.041 -21.996 -16.215 1.00 0.00 N ATOM 292 CA ILE A 19 14.763 -22.817 -17.162 1.00 0.00 C ATOM 293 C ILE A 19 15.924 -22.032 -17.766 1.00 0.00 C ATOM 294 O ILE A 19 17.025 -22.561 -17.919 1.00 0.00 O ATOM 295 CB ILE A 19 13.807 -23.325 -18.246 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.584 -23.940 -19.408 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.950 -22.182 -18.760 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.604 -24.679 -20.321 1.00 0.00 C ATOM 0 H ILE A 19 13.056 -21.846 -16.433 1.00 0.00 H new ATOM 0 HA ILE A 19 15.180 -23.681 -16.645 1.00 0.00 H new ATOM 0 HB ILE A 19 13.168 -24.091 -17.806 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.106 -23.163 -19.966 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.342 -24.628 -19.033 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.273 -22.552 -19.530 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.369 -21.764 -17.938 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.591 -21.408 -19.182 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.148 -25.123 -21.155 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.102 -25.465 -19.756 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.863 -23.977 -20.703 1.00 0.00 H new ATOM 310 N ILE A 20 15.677 -20.770 -18.090 1.00 0.00 N ATOM 311 CA ILE A 20 16.715 -19.918 -18.660 1.00 0.00 C ATOM 312 C ILE A 20 17.596 -19.326 -17.559 1.00 0.00 C ATOM 313 O ILE A 20 18.811 -19.207 -17.732 1.00 0.00 O ATOM 314 CB ILE A 20 16.080 -18.804 -19.509 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.168 -17.812 -20.010 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.002 -18.093 -18.698 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.203 -16.537 -19.161 1.00 0.00 C ATOM 0 H ILE A 20 14.772 -20.314 -17.969 1.00 0.00 H new ATOM 0 HA ILE A 20 17.348 -20.527 -19.305 1.00 0.00 H new ATOM 0 HB ILE A 20 15.611 -19.243 -20.390 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.144 -18.296 -19.980 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.973 -17.552 -21.050 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.554 -17.304 -19.302 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.233 -18.809 -18.408 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.448 -17.657 -17.804 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.975 -15.868 -19.541 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.235 -16.039 -19.212 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.424 -16.795 -18.125 1.00 0.00 H new ATOM 329 N PHE A 21 16.985 -18.957 -16.424 1.00 0.00 N ATOM 330 CA PHE A 21 17.741 -18.377 -15.308 1.00 0.00 C ATOM 331 C PHE A 21 18.137 -19.450 -14.296 1.00 0.00 C ATOM 332 O PHE A 21 19.307 -19.822 -14.219 1.00 0.00 O ATOM 333 CB PHE A 21 16.932 -17.277 -14.612 1.00 0.00 C ATOM 334 CG PHE A 21 16.741 -16.118 -15.571 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.852 -15.388 -16.027 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.457 -15.781 -16.018 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.672 -14.331 -16.929 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.281 -14.723 -16.915 1.00 0.00 C ATOM 339 CZ PHE A 21 16.388 -13.999 -17.372 1.00 0.00 C ATOM 0 H PHE A 21 15.983 -19.049 -16.257 1.00 0.00 H new ATOM 0 HA PHE A 21 18.649 -17.937 -15.721 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.964 -17.666 -14.295 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.450 -16.940 -13.714 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.844 -15.642 -15.682 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.601 -16.340 -15.669 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.526 -13.772 -17.282 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.289 -14.464 -17.256 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.251 -13.184 -18.067 1.00 0.00 H new ATOM 349 N GLY A 22 17.168 -19.957 -13.524 1.00 0.00 N ATOM 350 CA GLY A 22 17.449 -20.993 -12.532 1.00 0.00 C ATOM 351 C GLY A 22 17.031 -20.529 -11.134 1.00 0.00 C ATOM 352 O GLY A 22 17.200 -19.359 -10.792 1.00 0.00 O ATOM 0 H GLY A 22 16.191 -19.667 -13.569 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.916 -21.907 -12.792 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.513 -21.232 -12.539 1.00 0.00 H new ATOM 356 N PRO A 23 16.493 -21.407 -10.319 1.00 0.00 N ATOM 357 CA PRO A 23 16.053 -21.047 -8.940 1.00 0.00 C ATOM 358 C PRO A 23 17.243 -20.761 -8.025 1.00 0.00 C ATOM 359 O PRO A 23 17.093 -20.160 -6.963 1.00 0.00 O ATOM 360 CB PRO A 23 15.266 -22.279 -8.478 1.00 0.00 C ATOM 361 CG PRO A 23 15.863 -23.405 -9.248 1.00 0.00 C ATOM 362 CD PRO A 23 16.249 -22.832 -10.605 1.00 0.00 C ATOM 0 HA PRO A 23 15.457 -20.135 -8.914 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.365 -22.435 -7.404 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.202 -22.173 -8.688 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.735 -23.810 -8.734 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.150 -24.222 -9.359 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.137 -23.318 -11.008 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.453 -22.964 -11.338 1.00 0.00 H new ATOM 422 N PRO A 27 18.679 -16.285 -5.569 1.00 0.00 N ATOM 423 CA PRO A 27 19.280 -16.003 -4.229 1.00 0.00 C ATOM 424 C PRO A 27 20.596 -15.233 -4.362 1.00 0.00 C ATOM 425 O PRO A 27 20.916 -14.378 -3.538 1.00 0.00 O ATOM 426 CB PRO A 27 19.506 -17.403 -3.628 1.00 0.00 C ATOM 427 CG PRO A 27 18.635 -18.314 -4.425 1.00 0.00 C ATOM 428 CD PRO A 27 18.632 -17.725 -5.826 1.00 0.00 C ATOM 0 HA PRO A 27 18.643 -15.377 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.553 -17.698 -3.698 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.238 -17.426 -2.572 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.024 -19.332 -4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.627 -18.358 -4.013 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.490 -18.061 -6.408 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.739 -18.008 -6.383 1.00 0.00 H new ATOM 436 N GLU A 28 21.348 -15.556 -5.412 1.00 0.00 N ATOM 437 CA GLU A 28 22.628 -14.908 -5.668 1.00 0.00 C ATOM 438 C GLU A 28 22.431 -13.429 -5.973 1.00 0.00 C ATOM 439 O GLU A 28 23.193 -12.581 -5.508 1.00 0.00 O ATOM 440 CB GLU A 28 23.330 -15.609 -6.835 1.00 0.00 C ATOM 441 CG GLU A 28 24.628 -14.879 -7.152 1.00 0.00 C ATOM 442 CD GLU A 28 25.436 -15.649 -8.189 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.889 -16.567 -8.777 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.593 -15.309 -8.378 1.00 0.00 O ATOM 0 H GLU A 28 21.090 -16.264 -6.099 1.00 0.00 H new ATOM 0 HA GLU A 28 23.251 -14.986 -4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.537 -16.648 -6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.682 -15.620 -7.711 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.407 -13.879 -7.524 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.215 -14.758 -6.242 1.00 0.00 H new ATOM 451 N ILE A 29 21.410 -13.131 -6.754 1.00 0.00 N ATOM 452 CA ILE A 29 21.112 -11.753 -7.121 1.00 0.00 C ATOM 453 C ILE A 29 20.710 -10.951 -5.887 1.00 0.00 C ATOM 454 O ILE A 29 21.146 -9.815 -5.703 1.00 0.00 O ATOM 455 CB ILE A 29 19.971 -11.730 -8.135 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.443 -12.367 -9.437 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.543 -10.287 -8.406 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.236 -12.654 -10.333 1.00 0.00 C ATOM 0 H ILE A 29 20.771 -13.822 -7.148 1.00 0.00 H new ATOM 0 HA ILE A 29 22.004 -11.305 -7.560 1.00 0.00 H new ATOM 0 HB ILE A 29 19.124 -12.287 -7.735 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.139 -11.702 -9.948 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.982 -13.291 -9.228 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.729 -10.279 -9.130 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.207 -9.827 -7.477 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.388 -9.725 -8.804 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.574 -13.109 -11.264 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.557 -13.336 -9.821 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.716 -11.721 -10.553 1.00 0.00 H new ATOM 470 N GLY A 30 19.873 -11.553 -5.049 1.00 0.00 N ATOM 471 CA GLY A 30 19.413 -10.885 -3.839 1.00 0.00 C ATOM 472 C GLY A 30 20.591 -10.557 -2.932 1.00 0.00 C ATOM 473 O GLY A 30 20.679 -9.460 -2.382 1.00 0.00 O ATOM 0 H GLY A 30 19.503 -12.494 -5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.882 -9.970 -4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.706 -11.524 -3.310 1.00 0.00 H new ATOM 477 N ARG A 31 21.496 -11.516 -2.786 1.00 0.00 N ATOM 478 CA ARG A 31 22.673 -11.331 -1.951 1.00 0.00 C ATOM 479 C ARG A 31 23.558 -10.236 -2.508 1.00 0.00 C ATOM 480 O ARG A 31 24.052 -9.383 -1.772 1.00 0.00 O ATOM 481 CB ARG A 31 23.473 -12.618 -1.952 1.00 0.00 C ATOM 482 CG ARG A 31 22.727 -13.699 -1.181 1.00 0.00 C ATOM 483 CD ARG A 31 23.312 -15.046 -1.542 1.00 0.00 C ATOM 484 NE ARG A 31 22.949 -16.043 -0.543 1.00 0.00 N ATOM 485 CZ ARG A 31 23.670 -16.195 0.564 1.00 0.00 C ATOM 486 NH1 ARG A 31 24.727 -15.452 0.760 1.00 0.00 N ATOM 487 NH2 ARG A 31 23.318 -17.082 1.454 1.00 0.00 N ATOM 0 H ARG A 31 21.436 -12.430 -3.236 1.00 0.00 H new ATOM 0 HA ARG A 31 22.349 -11.061 -0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.647 -12.946 -2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.451 -12.448 -1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.813 -13.525 -0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.665 -13.671 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.950 -15.356 -2.522 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.397 -14.971 -1.612 1.00 0.00 H new ATOM 0 HE ARG A 31 22.131 -16.632 -0.695 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.998 -14.757 0.064 1.00 0.00 H new ATOM 0 HH12 ARG A 31 25.281 -15.567 1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.490 -17.658 1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.870 -17.199 2.303 1.00 0.00 H new ATOM 501 N ALA A 32 23.774 -10.286 -3.813 1.00 0.00 N ATOM 502 CA ALA A 32 24.623 -9.301 -4.457 1.00 0.00 C ATOM 503 C ALA A 32 24.022 -7.911 -4.287 1.00 0.00 C ATOM 504 O ALA A 32 24.702 -6.974 -3.868 1.00 0.00 O ATOM 505 CB ALA A 32 24.777 -9.621 -5.941 1.00 0.00 C ATOM 0 H ALA A 32 23.379 -10.988 -4.438 1.00 0.00 H new ATOM 0 HA ALA A 32 25.607 -9.327 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.416 -8.873 -6.410 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.227 -10.607 -6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.797 -9.612 -6.419 1.00 0.00 H new ATOM 511 N ALA A 33 22.732 -7.795 -4.584 1.00 0.00 N ATOM 512 CA ALA A 33 22.032 -6.528 -4.425 1.00 0.00 C ATOM 513 C ALA A 33 21.998 -6.162 -2.953 1.00 0.00 C ATOM 514 O ALA A 33 21.943 -4.990 -2.585 1.00 0.00 O ATOM 515 CB ALA A 33 20.595 -6.657 -4.941 1.00 0.00 C ATOM 0 H ALA A 33 22.154 -8.559 -4.934 1.00 0.00 H new ATOM 0 HA ALA A 33 22.551 -5.756 -4.993 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.078 -5.705 -4.819 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.610 -6.929 -5.996 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.073 -7.429 -4.375 1.00 0.00 H new ATOM 521 N GLY A 34 22.005 -7.192 -2.118 1.00 0.00 N ATOM 522 CA GLY A 34 21.941 -6.991 -0.687 1.00 0.00 C ATOM 523 C GLY A 34 23.055 -6.062 -0.221 1.00 0.00 C ATOM 524 O GLY A 34 22.825 -5.151 0.575 1.00 0.00 O ATOM 0 H GLY A 34 22.054 -8.168 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.973 -6.569 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.024 -7.950 -0.176 1.00 0.00 H new ATOM 528 N ARG A 35 24.260 -6.298 -0.724 1.00 0.00 N ATOM 529 CA ARG A 35 25.405 -5.474 -0.355 1.00 0.00 C ATOM 530 C ARG A 35 25.222 -4.052 -0.863 1.00 0.00 C ATOM 531 O ARG A 35 25.511 -3.086 -0.160 1.00 0.00 O ATOM 532 CB ARG A 35 26.692 -6.067 -0.938 1.00 0.00 C ATOM 533 CG ARG A 35 26.648 -7.595 -0.840 1.00 0.00 C ATOM 534 CD ARG A 35 26.275 -8.022 0.584 1.00 0.00 C ATOM 535 NE ARG A 35 26.757 -9.375 0.850 1.00 0.00 N ATOM 536 CZ ARG A 35 27.979 -9.592 1.329 1.00 0.00 C ATOM 537 NH1 ARG A 35 28.777 -8.586 1.562 1.00 0.00 N ATOM 538 NH2 ARG A 35 28.379 -10.810 1.567 1.00 0.00 N ATOM 0 H ARG A 35 24.470 -7.047 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 35 25.479 -5.455 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.805 -5.763 -1.979 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.558 -5.683 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.921 -7.992 -1.549 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.618 -8.012 -1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 35 26.706 -7.327 1.304 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.193 -7.982 0.711 1.00 0.00 H new ATOM 0 HE ARG A 35 26.144 -10.169 0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 35 28.464 -7.633 1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 35 29.714 -8.753 1.929 1.00 0.00 H new ATOM 0 HH21 ARG A 35 27.755 -11.596 1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 35 29.316 -10.977 1.934 1.00 0.00 H new ATOM 552 N THR A 36 24.733 -3.945 -2.088 1.00 0.00 N ATOM 553 CA THR A 36 24.499 -2.652 -2.710 1.00 0.00 C ATOM 554 C THR A 36 23.437 -1.882 -1.934 1.00 0.00 C ATOM 555 O THR A 36 23.565 -0.686 -1.699 1.00 0.00 O ATOM 556 CB THR A 36 24.060 -2.876 -4.167 1.00 0.00 C ATOM 557 OG1 THR A 36 25.199 -3.182 -4.960 1.00 0.00 O ATOM 558 CG2 THR A 36 23.364 -1.635 -4.724 1.00 0.00 C ATOM 0 H THR A 36 24.489 -4.743 -2.674 1.00 0.00 H new ATOM 0 HA THR A 36 25.415 -2.061 -2.699 1.00 0.00 H new ATOM 0 HB THR A 36 23.354 -3.706 -4.195 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.922 -3.327 -5.889 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.063 -1.819 -5.755 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.482 -1.412 -4.123 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.049 -0.788 -4.691 1.00 0.00 H new ATOM 566 N LEU A 37 22.383 -2.571 -1.551 1.00 0.00 N ATOM 567 CA LEU A 37 21.314 -1.939 -0.811 1.00 0.00 C ATOM 568 C LEU A 37 21.748 -1.603 0.607 1.00 0.00 C ATOM 569 O LEU A 37 21.322 -0.608 1.190 1.00 0.00 O ATOM 570 CB LEU A 37 20.115 -2.864 -0.772 1.00 0.00 C ATOM 571 CG LEU A 37 19.490 -2.947 -2.177 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.717 -4.262 -2.334 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.517 -1.774 -2.404 1.00 0.00 C ATOM 0 H LEU A 37 22.245 -3.564 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 37 21.051 -1.008 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.417 -3.856 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.380 -2.496 -0.056 1.00 0.00 H new ATOM 0 HG LEU A 37 20.296 -2.900 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.279 -4.310 -3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.397 -5.103 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.924 -4.310 -1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.084 -1.848 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.722 -1.812 -1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.056 -0.831 -2.311 1.00 0.00 H new ATOM 585 N LEU A 38 22.577 -2.463 1.154 1.00 0.00 N ATOM 586 CA LEU A 38 23.062 -2.294 2.510 1.00 0.00 C ATOM 587 C LEU A 38 23.782 -0.964 2.648 1.00 0.00 C ATOM 588 O LEU A 38 23.653 -0.286 3.658 1.00 0.00 O ATOM 589 CB LEU A 38 24.030 -3.435 2.846 1.00 0.00 C ATOM 590 CG LEU A 38 24.630 -3.250 4.255 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.671 -3.800 5.318 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.975 -3.982 4.335 1.00 0.00 C ATOM 0 H LEU A 38 22.933 -3.293 0.679 1.00 0.00 H new ATOM 0 HA LEU A 38 22.216 -2.311 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.506 -4.389 2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.830 -3.468 2.107 1.00 0.00 H new ATOM 0 HG LEU A 38 24.782 -2.187 4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 38 24.107 -3.663 6.307 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.722 -3.267 5.263 1.00 0.00 H new ATOM 0 HD13 LEU A 38 23.501 -4.862 5.140 1.00 0.00 H new ATOM 0 HD21 LEU A 38 26.401 -3.853 5.330 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.824 -5.044 4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.658 -3.571 3.592 1.00 0.00 H new ATOM 604 N GLU A 39 24.560 -0.605 1.649 1.00 0.00 N ATOM 605 CA GLU A 39 25.293 0.649 1.705 1.00 0.00 C ATOM 606 C GLU A 39 24.344 1.817 1.444 1.00 0.00 C ATOM 607 O GLU A 39 24.631 2.953 1.822 1.00 0.00 O ATOM 608 CB GLU A 39 26.441 0.653 0.691 1.00 0.00 C ATOM 609 CG GLU A 39 25.898 0.238 -0.655 1.00 0.00 C ATOM 610 CD GLU A 39 26.943 0.464 -1.740 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.638 1.463 -1.667 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.031 -0.366 -2.631 1.00 0.00 O ATOM 0 H GLU A 39 24.703 -1.151 0.799 1.00 0.00 H new ATOM 0 HA GLU A 39 25.723 0.758 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.887 1.646 0.629 1.00 0.00 H new ATOM 0 HB3 GLU A 39 27.228 -0.031 1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.611 -0.813 -0.630 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.998 0.809 -0.883 1.00 0.00 H new ATOM 619 N PHE A 40 23.218 1.541 0.774 1.00 0.00 N ATOM 620 CA PHE A 40 22.260 2.594 0.461 1.00 0.00 C ATOM 621 C PHE A 40 21.603 3.164 1.720 1.00 0.00 C ATOM 622 O PHE A 40 21.536 4.380 1.903 1.00 0.00 O ATOM 623 CB PHE A 40 21.188 2.016 -0.480 1.00 0.00 C ATOM 624 CG PHE A 40 21.306 2.597 -1.874 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.251 3.982 -2.057 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.469 1.749 -2.979 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.364 4.525 -3.341 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.582 2.292 -4.264 1.00 0.00 C ATOM 629 CZ PHE A 40 21.529 3.680 -4.446 1.00 0.00 C ATOM 0 H PHE A 40 22.956 0.612 0.445 1.00 0.00 H new ATOM 0 HA PHE A 40 22.790 3.415 -0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.289 0.932 -0.526 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.197 2.227 -0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.121 4.634 -1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.507 0.679 -2.839 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.324 5.595 -3.480 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.710 1.641 -5.116 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.615 4.098 -5.438 1.00 0.00 H new ATOM 639 N LYS A 41 21.105 2.278 2.567 1.00 0.00 N ATOM 640 CA LYS A 41 20.438 2.708 3.785 1.00 0.00 C ATOM 641 C LYS A 41 21.420 3.410 4.705 1.00 0.00 C ATOM 642 O LYS A 41 21.067 4.355 5.413 1.00 0.00 O ATOM 643 CB LYS A 41 19.815 1.513 4.492 1.00 0.00 C ATOM 644 CG LYS A 41 20.892 0.456 4.795 1.00 0.00 C ATOM 645 CD LYS A 41 21.083 0.323 6.313 1.00 0.00 C ATOM 646 CE LYS A 41 22.139 -0.736 6.602 1.00 0.00 C ATOM 647 NZ LYS A 41 21.512 -2.085 6.548 1.00 0.00 N ATOM 0 H LYS A 41 21.149 1.267 2.436 1.00 0.00 H new ATOM 0 HA LYS A 41 19.647 3.410 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.341 1.836 5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 41 19.034 1.079 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.600 -0.505 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.834 0.739 4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.387 1.280 6.737 1.00 0.00 H new ATOM 0 HD3 LYS A 41 20.140 0.050 6.786 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.947 -0.669 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.581 -0.567 7.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.163 -2.787 6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 20.626 -2.078 7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.309 -2.334 5.559 1.00 0.00 H new ATOM 661 N SER A 42 22.656 2.944 4.676 1.00 0.00 N ATOM 662 CA SER A 42 23.703 3.522 5.500 1.00 0.00 C ATOM 663 C SER A 42 23.957 4.959 5.055 1.00 0.00 C ATOM 664 O SER A 42 24.219 5.836 5.877 1.00 0.00 O ATOM 665 CB SER A 42 24.979 2.698 5.370 1.00 0.00 C ATOM 666 OG SER A 42 24.818 1.459 6.051 1.00 0.00 O ATOM 0 H SER A 42 22.960 2.166 4.090 1.00 0.00 H new ATOM 0 HA SER A 42 23.391 3.518 6.544 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.204 2.520 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.823 3.247 5.788 1.00 0.00 H new ATOM 0 HG SER A 42 24.499 0.779 5.422 1.00 0.00 H new ATOM 672 N ALA A 43 23.869 5.189 3.746 1.00 0.00 N ATOM 673 CA ALA A 43 24.070 6.526 3.199 1.00 0.00 C ATOM 674 C ALA A 43 22.845 7.400 3.460 1.00 0.00 C ATOM 675 O ALA A 43 22.967 8.561 3.834 1.00 0.00 O ATOM 676 CB ALA A 43 24.341 6.444 1.694 1.00 0.00 C ATOM 0 H ALA A 43 23.661 4.472 3.051 1.00 0.00 H new ATOM 0 HA ALA A 43 24.932 6.976 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.490 7.448 1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.236 5.847 1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.491 5.978 1.196 1.00 0.00 H new ATOM 682 N THR A 44 21.666 6.822 3.269 1.00 0.00 N ATOM 683 CA THR A 44 20.418 7.533 3.499 1.00 0.00 C ATOM 684 C THR A 44 20.274 7.925 4.966 1.00 0.00 C ATOM 685 O THR A 44 19.855 9.036 5.284 1.00 0.00 O ATOM 686 CB THR A 44 19.250 6.642 3.051 1.00 0.00 C ATOM 687 OG1 THR A 44 19.062 6.771 1.649 1.00 0.00 O ATOM 688 CG2 THR A 44 17.969 6.999 3.804 1.00 0.00 C ATOM 0 H THR A 44 21.549 5.859 2.954 1.00 0.00 H new ATOM 0 HA THR A 44 20.415 8.455 2.918 1.00 0.00 H new ATOM 0 HB THR A 44 19.491 5.605 3.283 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.318 6.200 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.158 6.353 3.468 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.125 6.859 4.874 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.710 8.039 3.608 1.00 0.00 H new ATOM 696 N LYS A 45 20.614 6.998 5.848 1.00 0.00 N ATOM 697 CA LYS A 45 20.510 7.242 7.279 1.00 0.00 C ATOM 698 C LYS A 45 21.257 8.511 7.647 1.00 0.00 C ATOM 699 O LYS A 45 20.911 9.187 8.607 1.00 0.00 O ATOM 700 CB LYS A 45 21.087 6.053 8.051 1.00 0.00 C ATOM 701 CG LYS A 45 21.215 6.388 9.562 1.00 0.00 C ATOM 702 CD LYS A 45 22.669 6.747 9.915 1.00 0.00 C ATOM 703 CE LYS A 45 23.478 5.470 10.166 1.00 0.00 C ATOM 704 NZ LYS A 45 23.181 4.948 11.531 1.00 0.00 N ATOM 0 H LYS A 45 20.963 6.072 5.600 1.00 0.00 H new ATOM 0 HA LYS A 45 19.459 7.363 7.543 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.445 5.182 7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.065 5.791 7.647 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.558 7.221 9.812 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.890 5.535 10.158 1.00 0.00 H new ATOM 0 HD2 LYS A 45 23.119 7.318 9.103 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.691 7.381 10.801 1.00 0.00 H new ATOM 0 HE2 LYS A 45 23.231 4.718 9.417 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.544 5.678 10.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.881 4.222 11.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 23.226 5.727 12.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 22.229 4.531 11.543 1.00 0.00 H new ATOM 718 N SER A 46 22.293 8.821 6.885 1.00 0.00 N ATOM 719 CA SER A 46 23.086 10.010 7.151 1.00 0.00 C ATOM 720 C SER A 46 22.358 11.275 6.676 1.00 0.00 C ATOM 721 O SER A 46 22.534 12.352 7.246 1.00 0.00 O ATOM 722 CB SER A 46 24.440 9.884 6.460 1.00 0.00 C ATOM 723 OG SER A 46 25.306 9.091 7.261 1.00 0.00 O ATOM 0 H SER A 46 22.603 8.271 6.084 1.00 0.00 H new ATOM 0 HA SER A 46 23.236 10.097 8.227 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.318 9.430 5.477 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.874 10.871 6.303 1.00 0.00 H new ATOM 0 HG SER A 46 26.176 9.007 6.818 1.00 0.00 H new