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= -0.636 (180deg=-0.647) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 89:sc= 0.00594 USER MOD Single : A 45 LYS NZ :NH3+ -163:sc=-0.00826 (180deg=-0.145) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.975 -19.427 -12.404 1.00 0.00 N ATOM 125 CA GLY A 9 -0.404 -19.102 -13.702 1.00 0.00 C ATOM 126 C GLY A 9 0.935 -18.399 -13.528 1.00 0.00 C ATOM 127 O GLY A 9 1.768 -18.395 -14.433 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.271 -20.012 -14.287 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.089 -18.462 -14.259 1.00 0.00 H new ATOM 131 N LEU A 10 1.141 -17.811 -12.351 1.00 0.00 N ATOM 132 CA LEU A 10 2.387 -17.119 -12.075 1.00 0.00 C ATOM 133 C LEU A 10 3.550 -18.101 -12.112 1.00 0.00 C ATOM 134 O LEU A 10 4.613 -17.792 -12.641 1.00 0.00 O ATOM 135 CB LEU A 10 2.329 -16.432 -10.705 1.00 0.00 C ATOM 136 CG LEU A 10 3.625 -15.604 -10.456 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.296 -14.327 -9.669 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.645 -16.422 -9.647 1.00 0.00 C ATOM 0 H LEU A 10 0.467 -17.802 -11.585 1.00 0.00 H new ATOM 0 HA LEU A 10 2.536 -16.358 -12.841 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.458 -15.779 -10.655 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.212 -17.180 -9.921 1.00 0.00 H new ATOM 0 HG LEU A 10 4.048 -15.348 -11.427 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.210 -13.757 -9.501 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.590 -13.721 -10.237 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.854 -14.595 -8.709 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.543 -15.826 -9.484 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.211 -16.695 -8.685 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.905 -17.326 -10.198 1.00 0.00 H new ATOM 150 N ILE A 11 3.342 -19.282 -11.539 1.00 0.00 N ATOM 151 CA ILE A 11 4.386 -20.301 -11.499 1.00 0.00 C ATOM 152 C ILE A 11 4.789 -20.710 -12.906 1.00 0.00 C ATOM 153 O ILE A 11 5.971 -20.815 -13.194 1.00 0.00 O ATOM 154 CB ILE A 11 3.895 -21.523 -10.687 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.039 -21.256 -9.178 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.700 -22.778 -11.050 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.482 -19.878 -8.821 1.00 0.00 C ATOM 0 H ILE A 11 2.464 -19.557 -11.098 1.00 0.00 H new ATOM 0 HA ILE A 11 5.266 -19.887 -11.007 1.00 0.00 H new ATOM 0 HB ILE A 11 2.846 -21.686 -10.933 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.510 -22.025 -8.615 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.089 -21.316 -8.891 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.337 -23.624 -10.467 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.581 -22.992 -12.112 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.754 -22.611 -10.829 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.593 -19.707 -7.750 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.029 -19.111 -9.369 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.426 -19.832 -9.089 1.00 0.00 H new ATOM 169 N LEU A 12 3.820 -20.925 -13.777 1.00 0.00 N ATOM 170 CA LEU A 12 4.129 -21.323 -15.139 1.00 0.00 C ATOM 171 C LEU A 12 4.991 -20.262 -15.803 1.00 0.00 C ATOM 172 O LEU A 12 5.988 -20.582 -16.439 1.00 0.00 O ATOM 173 CB LEU A 12 2.827 -21.490 -15.914 1.00 0.00 C ATOM 174 CG LEU A 12 3.097 -22.020 -17.327 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.690 -23.440 -17.263 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.773 -22.044 -18.101 1.00 0.00 C ATOM 0 H LEU A 12 2.825 -20.833 -13.571 1.00 0.00 H new ATOM 0 HA LEU A 12 4.675 -22.266 -15.131 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.168 -22.177 -15.383 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.309 -20.533 -15.973 1.00 0.00 H new ATOM 0 HG LEU A 12 3.814 -21.371 -17.830 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.876 -23.802 -18.274 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.627 -23.418 -16.707 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.987 -24.106 -16.763 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.948 -22.419 -19.109 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.064 -22.695 -17.589 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.365 -21.035 -18.155 1.00 0.00 H new ATOM 188 N ILE A 13 4.621 -19.003 -15.615 1.00 0.00 N ATOM 189 CA ILE A 13 5.386 -17.888 -16.172 1.00 0.00 C ATOM 190 C ILE A 13 6.755 -17.806 -15.521 1.00 0.00 C ATOM 191 O ILE A 13 7.758 -17.537 -16.180 1.00 0.00 O ATOM 192 CB ILE A 13 4.631 -16.564 -15.952 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.525 -16.432 -17.004 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.597 -15.369 -16.055 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.575 -15.295 -16.621 1.00 0.00 C ATOM 0 H ILE A 13 3.797 -18.725 -15.082 1.00 0.00 H new ATOM 0 HA ILE A 13 5.511 -18.058 -17.241 1.00 0.00 H new ATOM 0 HB ILE A 13 4.191 -16.567 -14.955 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.963 -16.237 -17.983 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.972 -17.368 -17.083 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.047 -14.442 -15.897 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.374 -15.463 -15.297 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.055 -15.355 -17.044 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.791 -15.207 -17.373 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.125 -15.508 -15.651 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.131 -14.359 -16.565 1.00 0.00 H new ATOM 207 N PHE A 14 6.773 -17.989 -14.220 1.00 0.00 N ATOM 208 CA PHE A 14 8.003 -17.880 -13.480 1.00 0.00 C ATOM 209 C PHE A 14 9.040 -18.845 -14.036 1.00 0.00 C ATOM 210 O PHE A 14 10.211 -18.499 -14.189 1.00 0.00 O ATOM 211 CB PHE A 14 7.721 -18.167 -12.009 1.00 0.00 C ATOM 212 CG PHE A 14 8.752 -17.496 -11.131 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.847 -16.098 -11.116 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.611 -18.262 -10.337 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.803 -15.468 -10.312 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.564 -17.634 -9.530 1.00 0.00 C ATOM 217 CZ PHE A 14 10.662 -16.236 -9.518 1.00 0.00 C ATOM 0 H PHE A 14 5.952 -18.213 -13.657 1.00 0.00 H new ATOM 0 HA PHE A 14 8.405 -16.871 -13.576 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.725 -17.810 -11.747 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.731 -19.243 -11.834 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.181 -15.506 -11.726 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.538 -19.339 -10.347 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.878 -14.391 -10.304 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.225 -18.227 -8.915 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.400 -15.752 -8.896 1.00 0.00 H new ATOM 227 N VAL A 15 8.592 -20.052 -14.345 1.00 0.00 N ATOM 228 CA VAL A 15 9.476 -21.077 -14.891 1.00 0.00 C ATOM 229 C VAL A 15 10.134 -20.573 -16.168 1.00 0.00 C ATOM 230 O VAL A 15 11.328 -20.777 -16.388 1.00 0.00 O ATOM 231 CB VAL A 15 8.673 -22.342 -15.198 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.645 -23.491 -15.489 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.755 -22.695 -13.995 1.00 0.00 C ATOM 0 H VAL A 15 7.623 -20.348 -14.228 1.00 0.00 H new ATOM 0 HA VAL A 15 10.248 -21.305 -14.156 1.00 0.00 H new ATOM 0 HB VAL A 15 8.041 -22.176 -16.071 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.081 -24.398 -15.709 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.267 -23.233 -16.346 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.279 -23.660 -14.619 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.187 -23.597 -14.223 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.366 -22.865 -13.109 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.067 -21.871 -13.808 1.00 0.00 H new ATOM 243 N ILE A 16 9.346 -19.910 -17.002 1.00 0.00 N ATOM 244 CA ILE A 16 9.862 -19.370 -18.261 1.00 0.00 C ATOM 245 C ILE A 16 11.086 -18.518 -17.988 1.00 0.00 C ATOM 246 O ILE A 16 11.994 -18.431 -18.810 1.00 0.00 O ATOM 247 CB ILE A 16 8.804 -18.524 -18.954 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.500 -19.311 -19.028 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.276 -18.157 -20.360 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.719 -20.672 -19.704 1.00 0.00 C ATOM 0 H ILE A 16 8.355 -19.732 -16.836 1.00 0.00 H new ATOM 0 HA ILE A 16 10.129 -20.203 -18.911 1.00 0.00 H new ATOM 0 HB ILE A 16 8.640 -17.607 -18.388 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.102 -19.459 -18.024 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.757 -18.740 -19.584 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.515 -17.551 -20.853 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.205 -17.591 -20.296 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.445 -19.067 -20.936 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.774 -21.214 -19.745 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.094 -20.519 -20.716 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.445 -21.250 -19.132 1.00 0.00 H new ATOM 262 N ALA A 17 11.090 -17.892 -16.829 1.00 0.00 N ATOM 263 CA ALA A 17 12.207 -17.052 -16.416 1.00 0.00 C ATOM 264 C ALA A 17 13.350 -17.925 -15.880 1.00 0.00 C ATOM 265 O ALA A 17 14.520 -17.629 -16.073 1.00 0.00 O ATOM 266 CB ALA A 17 11.722 -16.068 -15.335 1.00 0.00 C ATOM 0 H ALA A 17 10.331 -17.947 -16.150 1.00 0.00 H new ATOM 0 HA ALA A 17 12.582 -16.489 -17.270 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.552 -15.435 -15.020 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.925 -15.445 -15.741 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.346 -16.626 -14.478 1.00 0.00 H new ATOM 272 N LEU A 18 12.992 -18.996 -15.190 1.00 0.00 N ATOM 273 CA LEU A 18 13.980 -19.891 -14.606 1.00 0.00 C ATOM 274 C LEU A 18 14.809 -20.591 -15.666 1.00 0.00 C ATOM 275 O LEU A 18 16.020 -20.749 -15.510 1.00 0.00 O ATOM 276 CB LEU A 18 13.267 -20.945 -13.755 1.00 0.00 C ATOM 277 CG LEU A 18 12.493 -20.317 -12.580 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.225 -21.391 -11.542 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.297 -19.205 -11.929 1.00 0.00 C ATOM 0 H LEU A 18 12.024 -19.268 -15.020 1.00 0.00 H new ATOM 0 HA LEU A 18 14.652 -19.290 -13.994 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.577 -21.510 -14.382 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.999 -21.654 -13.368 1.00 0.00 H new ATOM 0 HG LEU A 18 11.561 -19.899 -12.961 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.677 -20.959 -10.704 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.633 -22.190 -11.989 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.172 -21.797 -11.186 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.727 -18.780 -11.103 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.237 -19.608 -11.552 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.505 -18.428 -12.664 1.00 0.00 H new ATOM 291 N ILE A 19 14.167 -21.024 -16.731 1.00 0.00 N ATOM 292 CA ILE A 19 14.884 -21.716 -17.776 1.00 0.00 C ATOM 293 C ILE A 19 15.966 -20.806 -18.347 1.00 0.00 C ATOM 294 O ILE A 19 17.101 -21.231 -18.562 1.00 0.00 O ATOM 295 CB ILE A 19 13.897 -22.177 -18.857 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.639 -22.750 -20.060 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.033 -21.009 -19.304 1.00 0.00 C ATOM 298 CD1 ILE A 19 15.568 -23.875 -19.607 1.00 0.00 C ATOM 0 H ILE A 19 13.166 -20.911 -16.893 1.00 0.00 H new ATOM 0 HA ILE A 19 15.375 -22.601 -17.371 1.00 0.00 H new ATOM 0 HB ILE A 19 13.266 -22.957 -18.431 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.926 -23.128 -20.793 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.215 -21.966 -20.551 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.336 -21.345 -20.071 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.475 -20.622 -18.451 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.668 -20.222 -19.710 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.096 -24.281 -20.470 1.00 0.00 H new ATOM 0 HD12 ILE A 19 16.291 -23.484 -18.891 1.00 0.00 H new ATOM 0 HD13 ILE A 19 14.981 -24.664 -19.136 1.00 0.00 H new ATOM 310 N ILE A 20 15.616 -19.544 -18.558 1.00 0.00 N ATOM 311 CA ILE A 20 16.569 -18.563 -19.065 1.00 0.00 C ATOM 312 C ILE A 20 17.471 -18.040 -17.938 1.00 0.00 C ATOM 313 O ILE A 20 18.662 -17.811 -18.153 1.00 0.00 O ATOM 314 CB ILE A 20 15.833 -17.412 -19.745 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.854 -16.348 -20.240 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.814 -16.825 -18.777 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.873 -15.113 -19.337 1.00 0.00 C ATOM 0 H ILE A 20 14.681 -19.175 -18.386 1.00 0.00 H new ATOM 0 HA ILE A 20 17.205 -19.053 -19.803 1.00 0.00 H new ATOM 0 HB ILE A 20 15.294 -17.774 -20.621 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.850 -16.789 -20.273 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.603 -16.050 -21.258 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.286 -16.002 -19.259 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.099 -17.596 -18.489 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.327 -16.456 -17.889 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.599 -14.395 -19.718 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.883 -14.656 -19.324 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.150 -15.407 -18.325 1.00 0.00 H new ATOM 329 N PHE A 21 16.908 -17.860 -16.730 1.00 0.00 N ATOM 330 CA PHE A 21 17.694 -17.373 -15.591 1.00 0.00 C ATOM 331 C PHE A 21 18.207 -18.546 -14.744 1.00 0.00 C ATOM 332 O PHE A 21 19.384 -18.899 -14.827 1.00 0.00 O ATOM 333 CB PHE A 21 16.868 -16.411 -14.722 1.00 0.00 C ATOM 334 CG PHE A 21 16.512 -15.169 -15.525 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.524 -14.332 -16.025 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.168 -14.862 -15.788 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.189 -13.203 -16.785 1.00 0.00 C ATOM 338 CE2 PHE A 21 14.839 -13.734 -16.542 1.00 0.00 C ATOM 339 CZ PHE A 21 15.848 -12.906 -17.045 1.00 0.00 C ATOM 0 H PHE A 21 15.926 -18.042 -16.522 1.00 0.00 H new ATOM 0 HA PHE A 21 18.551 -16.828 -15.986 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.960 -16.906 -14.378 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.434 -16.131 -13.834 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.561 -14.559 -15.824 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.385 -15.501 -15.406 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.968 -12.562 -17.170 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.803 -13.500 -16.737 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.591 -12.038 -17.634 1.00 0.00 H new ATOM 349 N GLY A 22 17.327 -19.161 -13.938 1.00 0.00 N ATOM 350 CA GLY A 22 17.723 -20.299 -13.101 1.00 0.00 C ATOM 351 C GLY A 22 17.316 -20.066 -11.641 1.00 0.00 C ATOM 352 O GLY A 22 17.442 -18.953 -11.133 1.00 0.00 O ATOM 0 H GLY A 22 16.347 -18.891 -13.850 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.255 -21.211 -13.473 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.801 -20.445 -13.164 1.00 0.00 H new ATOM 356 N PRO A 23 16.827 -21.079 -10.954 1.00 0.00 N ATOM 357 CA PRO A 23 16.397 -20.942 -9.530 1.00 0.00 C ATOM 358 C PRO A 23 17.580 -20.733 -8.587 1.00 0.00 C ATOM 359 O PRO A 23 17.403 -20.298 -7.451 1.00 0.00 O ATOM 360 CB PRO A 23 15.673 -22.262 -9.240 1.00 0.00 C ATOM 361 CG PRO A 23 16.296 -23.240 -10.174 1.00 0.00 C ATOM 362 CD PRO A 23 16.637 -22.461 -11.439 1.00 0.00 C ATOM 0 HA PRO A 23 15.765 -20.068 -9.373 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.803 -22.566 -8.201 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.601 -22.174 -9.415 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.191 -23.682 -9.735 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.611 -24.059 -10.394 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.538 -22.846 -11.916 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.836 -22.521 -12.175 1.00 0.00 H new ATOM 422 N PRO A 27 18.382 -16.478 -6.333 1.00 0.00 N ATOM 423 CA PRO A 27 18.741 -16.239 -4.898 1.00 0.00 C ATOM 424 C PRO A 27 20.128 -15.618 -4.748 1.00 0.00 C ATOM 425 O PRO A 27 20.374 -14.855 -3.818 1.00 0.00 O ATOM 426 CB PRO A 27 18.677 -17.644 -4.260 1.00 0.00 C ATOM 427 CG PRO A 27 18.754 -18.599 -5.406 1.00 0.00 C ATOM 428 CD PRO A 27 18.075 -17.897 -6.573 1.00 0.00 C ATOM 0 HA PRO A 27 18.068 -15.528 -4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.501 -17.798 -3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 27 17.754 -17.779 -3.697 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.789 -18.842 -5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.253 -19.537 -5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.467 -18.238 -7.531 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.001 -18.081 -6.584 1.00 0.00 H new ATOM 436 N GLU A 28 21.023 -15.943 -5.669 1.00 0.00 N ATOM 437 CA GLU A 28 22.374 -15.400 -5.622 1.00 0.00 C ATOM 438 C GLU A 28 22.347 -13.890 -5.806 1.00 0.00 C ATOM 439 O GLU A 28 23.054 -13.156 -5.116 1.00 0.00 O ATOM 440 CB GLU A 28 23.227 -16.046 -6.715 1.00 0.00 C ATOM 441 CG GLU A 28 24.636 -15.464 -6.666 1.00 0.00 C ATOM 442 CD GLU A 28 25.531 -16.168 -7.681 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.002 -16.895 -8.505 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.733 -15.973 -7.617 1.00 0.00 O ATOM 0 H GLU A 28 20.842 -16.573 -6.450 1.00 0.00 H new ATOM 0 HA GLU A 28 22.809 -15.622 -4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.262 -17.126 -6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.781 -15.867 -7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.604 -14.395 -6.878 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.050 -15.578 -5.664 1.00 0.00 H new ATOM 451 N ILE A 29 21.531 -13.438 -6.742 1.00 0.00 N ATOM 452 CA ILE A 29 21.413 -12.015 -7.026 1.00 0.00 C ATOM 453 C ILE A 29 20.829 -11.280 -5.825 1.00 0.00 C ATOM 454 O ILE A 29 21.301 -10.206 -5.452 1.00 0.00 O ATOM 455 CB ILE A 29 20.497 -11.816 -8.230 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.166 -12.390 -9.474 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.234 -10.324 -8.443 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.135 -12.507 -10.596 1.00 0.00 C ATOM 0 H ILE A 29 20.939 -14.035 -7.320 1.00 0.00 H new ATOM 0 HA ILE A 29 22.404 -11.614 -7.239 1.00 0.00 H new ATOM 0 HB ILE A 29 19.551 -12.327 -8.049 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.989 -11.748 -9.787 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.592 -13.369 -9.253 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.579 -10.189 -9.304 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.757 -9.908 -7.556 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.178 -9.810 -8.621 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.611 -12.917 -11.486 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.327 -13.167 -10.280 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.730 -11.521 -10.823 1.00 0.00 H new ATOM 470 N GLY A 30 19.796 -11.862 -5.227 1.00 0.00 N ATOM 471 CA GLY A 30 19.155 -11.249 -4.072 1.00 0.00 C ATOM 472 C GLY A 30 20.144 -11.099 -2.925 1.00 0.00 C ATOM 473 O GLY A 30 20.204 -10.058 -2.272 1.00 0.00 O ATOM 0 H GLY A 30 19.388 -12.750 -5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.758 -10.272 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.310 -11.859 -3.753 1.00 0.00 H new ATOM 477 N ARG A 31 20.922 -12.149 -2.691 1.00 0.00 N ATOM 478 CA ARG A 31 21.915 -12.141 -1.628 1.00 0.00 C ATOM 479 C ARG A 31 22.972 -11.090 -1.897 1.00 0.00 C ATOM 480 O ARG A 31 23.370 -10.344 -1.005 1.00 0.00 O ATOM 481 CB ARG A 31 22.608 -13.489 -1.607 1.00 0.00 C ATOM 482 CG ARG A 31 21.653 -14.561 -1.096 1.00 0.00 C ATOM 483 CD ARG A 31 22.199 -15.918 -1.482 1.00 0.00 C ATOM 484 NE ARG A 31 21.584 -16.961 -0.677 1.00 0.00 N ATOM 485 CZ ARG A 31 21.957 -17.154 0.583 1.00 0.00 C ATOM 486 NH1 ARG A 31 22.905 -16.417 1.102 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.381 -18.078 1.297 1.00 0.00 N ATOM 0 H ARG A 31 20.883 -13.017 -3.225 1.00 0.00 H new ATOM 0 HA ARG A 31 21.416 -11.929 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.952 -13.745 -2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.490 -13.443 -0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.548 -14.489 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.660 -14.418 -1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.009 -16.106 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.280 -15.934 -1.345 1.00 0.00 H new ATOM 0 HE ARG A 31 20.858 -17.551 -1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 31 23.356 -15.696 0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 31 23.193 -16.564 2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.644 -18.653 0.889 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.667 -18.227 2.265 1.00 0.00 H new ATOM 501 N ALA A 32 23.439 -11.060 -3.136 1.00 0.00 N ATOM 502 CA ALA A 32 24.471 -10.111 -3.511 1.00 0.00 C ATOM 503 C ALA A 32 23.949 -8.693 -3.336 1.00 0.00 C ATOM 504 O ALA A 32 24.609 -7.846 -2.735 1.00 0.00 O ATOM 505 CB ALA A 32 24.896 -10.336 -4.959 1.00 0.00 C ATOM 0 H ALA A 32 23.124 -11.673 -3.888 1.00 0.00 H new ATOM 0 HA ALA A 32 25.338 -10.257 -2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.670 -9.617 -5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.286 -11.348 -5.071 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.036 -10.204 -5.615 1.00 0.00 H new ATOM 511 N ALA A 33 22.739 -8.458 -3.832 1.00 0.00 N ATOM 512 CA ALA A 33 22.111 -7.151 -3.694 1.00 0.00 C ATOM 513 C ALA A 33 21.851 -6.883 -2.224 1.00 0.00 C ATOM 514 O ALA A 33 21.819 -5.736 -1.775 1.00 0.00 O ATOM 515 CB ALA A 33 20.775 -7.132 -4.440 1.00 0.00 C ATOM 0 H ALA A 33 22.178 -9.150 -4.329 1.00 0.00 H new ATOM 0 HA ALA A 33 22.771 -6.389 -4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.312 -6.151 -4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.945 -7.338 -5.497 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.115 -7.893 -4.024 1.00 0.00 H new ATOM 521 N GLY A 34 21.637 -7.965 -1.489 1.00 0.00 N ATOM 522 CA GLY A 34 21.343 -7.862 -0.078 1.00 0.00 C ATOM 523 C GLY A 34 22.426 -7.070 0.646 1.00 0.00 C ATOM 524 O GLY A 34 22.130 -6.211 1.476 1.00 0.00 O ATOM 0 H GLY A 34 21.663 -8.919 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.377 -7.377 0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.265 -8.859 0.355 1.00 0.00 H new ATOM 528 N ARG A 35 23.677 -7.365 0.321 1.00 0.00 N ATOM 529 CA ARG A 35 24.802 -6.677 0.945 1.00 0.00 C ATOM 530 C ARG A 35 24.850 -5.217 0.519 1.00 0.00 C ATOM 531 O ARG A 35 25.105 -4.327 1.327 1.00 0.00 O ATOM 532 CB ARG A 35 26.112 -7.368 0.553 1.00 0.00 C ATOM 533 CG ARG A 35 25.910 -8.889 0.543 1.00 0.00 C ATOM 534 CD ARG A 35 25.247 -9.340 1.851 1.00 0.00 C ATOM 535 NE ARG A 35 25.537 -10.746 2.108 1.00 0.00 N ATOM 536 CZ ARG A 35 26.627 -11.116 2.773 1.00 0.00 C ATOM 537 NH1 ARG A 35 27.473 -10.213 3.193 1.00 0.00 N ATOM 538 NH2 ARG A 35 26.853 -12.379 3.005 1.00 0.00 N ATOM 0 H ARG A 35 23.939 -8.071 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 35 24.672 -6.718 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.434 -7.028 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.900 -7.101 1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.290 -9.176 -0.306 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.870 -9.391 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.609 -8.730 2.679 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.169 -9.189 1.791 1.00 0.00 H new ATOM 0 HE ARG A 35 24.891 -11.460 1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 35 27.297 -9.225 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 35 28.310 -10.496 3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.193 -13.084 2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.690 -12.662 3.515 1.00 0.00 H new ATOM 552 N THR A 36 24.602 -4.992 -0.761 1.00 0.00 N ATOM 553 CA THR A 36 24.615 -3.649 -1.323 1.00 0.00 C ATOM 554 C THR A 36 23.519 -2.794 -0.691 1.00 0.00 C ATOM 555 O THR A 36 23.736 -1.635 -0.352 1.00 0.00 O ATOM 556 CB THR A 36 24.415 -3.763 -2.843 1.00 0.00 C ATOM 557 OG1 THR A 36 25.639 -4.153 -3.448 1.00 0.00 O ATOM 558 CG2 THR A 36 23.947 -2.436 -3.440 1.00 0.00 C ATOM 0 H THR A 36 24.388 -5.727 -1.435 1.00 0.00 H new ATOM 0 HA THR A 36 25.568 -3.163 -1.113 1.00 0.00 H new ATOM 0 HB THR A 36 23.646 -4.511 -3.036 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.515 -4.229 -4.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.814 -2.548 -4.516 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.999 -2.147 -2.986 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.693 -1.666 -3.245 1.00 0.00 H new ATOM 566 N LEU A 37 22.341 -3.371 -0.547 1.00 0.00 N ATOM 567 CA LEU A 37 21.224 -2.658 0.039 1.00 0.00 C ATOM 568 C LEU A 37 21.439 -2.408 1.522 1.00 0.00 C ATOM 569 O LEU A 37 21.034 -1.379 2.065 1.00 0.00 O ATOM 570 CB LEU A 37 19.957 -3.454 -0.175 1.00 0.00 C ATOM 571 CG LEU A 37 19.587 -3.417 -1.667 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.641 -4.574 -1.997 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.891 -2.090 -2.022 1.00 0.00 C ATOM 0 H LEU A 37 22.134 -4.330 -0.827 1.00 0.00 H new ATOM 0 HA LEU A 37 21.140 -1.687 -0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.100 -4.484 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.146 -3.039 0.424 1.00 0.00 H new ATOM 0 HG LEU A 37 20.505 -3.507 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.383 -4.542 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.132 -5.521 -1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.734 -4.484 -1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.638 -2.084 -3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.981 -1.987 -1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.561 -1.258 -1.805 1.00 0.00 H new ATOM 585 N LEU A 38 22.064 -3.370 2.160 1.00 0.00 N ATOM 586 CA LEU A 38 22.335 -3.302 3.582 1.00 0.00 C ATOM 587 C LEU A 38 23.160 -2.073 3.912 1.00 0.00 C ATOM 588 O LEU A 38 22.947 -1.432 4.933 1.00 0.00 O ATOM 589 CB LEU A 38 23.102 -4.562 3.987 1.00 0.00 C ATOM 590 CG LEU A 38 23.555 -4.491 5.448 1.00 0.00 C ATOM 591 CD1 LEU A 38 22.342 -4.560 6.375 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.491 -5.662 5.730 1.00 0.00 C ATOM 0 H LEU A 38 22.400 -4.222 1.711 1.00 0.00 H new ATOM 0 HA LEU A 38 21.394 -3.236 4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.470 -5.438 3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.971 -4.686 3.340 1.00 0.00 H new ATOM 0 HG LEU A 38 24.076 -3.550 5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 38 22.673 -4.509 7.412 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.676 -3.723 6.165 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.811 -5.497 6.210 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.821 -5.622 6.768 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.965 -6.600 5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.358 -5.602 5.072 1.00 0.00 H new ATOM 604 N GLU A 39 24.116 -1.763 3.063 1.00 0.00 N ATOM 605 CA GLU A 39 24.970 -0.611 3.296 1.00 0.00 C ATOM 606 C GLU A 39 24.259 0.671 2.873 1.00 0.00 C ATOM 607 O GLU A 39 24.608 1.759 3.330 1.00 0.00 O ATOM 608 CB GLU A 39 26.292 -0.760 2.542 1.00 0.00 C ATOM 609 CG GLU A 39 26.001 -1.076 1.093 1.00 0.00 C ATOM 610 CD GLU A 39 27.282 -1.006 0.271 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.136 -0.203 0.608 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.390 -1.756 -0.685 1.00 0.00 O ATOM 0 H GLU A 39 24.323 -2.285 2.212 1.00 0.00 H new ATOM 0 HA GLU A 39 25.187 -0.554 4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.874 0.159 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.892 -1.554 2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.562 -2.070 1.011 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.269 -0.371 0.699 1.00 0.00 H new ATOM 619 N PHE A 40 23.262 0.545 1.992 1.00 0.00 N ATOM 620 CA PHE A 40 22.533 1.709 1.519 1.00 0.00 C ATOM 621 C PHE A 40 21.698 2.342 2.627 1.00 0.00 C ATOM 622 O PHE A 40 21.679 3.563 2.781 1.00 0.00 O ATOM 623 CB PHE A 40 21.625 1.283 0.358 1.00 0.00 C ATOM 624 CG PHE A 40 22.205 1.712 -0.973 1.00 0.00 C ATOM 625 CD1 PHE A 40 22.427 3.068 -1.223 1.00 0.00 C ATOM 626 CD2 PHE A 40 22.521 0.758 -1.948 1.00 0.00 C ATOM 627 CE1 PHE A 40 22.966 3.477 -2.449 1.00 0.00 C ATOM 628 CE2 PHE A 40 23.060 1.165 -3.174 1.00 0.00 C ATOM 629 CZ PHE A 40 23.282 2.525 -3.425 1.00 0.00 C ATOM 0 H PHE A 40 22.949 -0.343 1.600 1.00 0.00 H new ATOM 0 HA PHE A 40 23.252 2.458 1.186 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.497 0.201 0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.636 1.722 0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 40 22.183 3.802 -0.470 1.00 0.00 H new ATOM 0 HD2 PHE A 40 22.349 -0.290 -1.754 1.00 0.00 H new ATOM 0 HE1 PHE A 40 23.138 4.526 -2.641 1.00 0.00 H new ATOM 0 HE2 PHE A 40 23.305 0.430 -3.927 1.00 0.00 H new ATOM 0 HZ PHE A 40 23.697 2.839 -4.371 1.00 0.00 H new ATOM 639 N LYS A 41 20.991 1.512 3.373 1.00 0.00 N ATOM 640 CA LYS A 41 20.142 2.018 4.432 1.00 0.00 C ATOM 641 C LYS A 41 20.974 2.706 5.504 1.00 0.00 C ATOM 642 O LYS A 41 20.550 3.695 6.099 1.00 0.00 O ATOM 643 CB LYS A 41 19.335 0.881 5.034 1.00 0.00 C ATOM 644 CG LYS A 41 20.280 -0.189 5.613 1.00 0.00 C ATOM 645 CD LYS A 41 20.187 -0.192 7.149 1.00 0.00 C ATOM 646 CE LYS A 41 21.117 -1.255 7.731 1.00 0.00 C ATOM 647 NZ LYS A 41 20.366 -2.533 7.880 1.00 0.00 N ATOM 0 H LYS A 41 20.988 0.498 3.266 1.00 0.00 H new ATOM 0 HA LYS A 41 19.457 2.754 4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.682 1.264 5.818 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.693 0.437 4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.015 -1.171 5.222 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.305 0.012 5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.456 0.790 7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.160 -0.388 7.458 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.978 -1.399 7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.501 -0.930 8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.999 -3.265 8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.568 -2.393 8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.006 -2.834 6.952 1.00 0.00 H new ATOM 661 N SER A 42 22.162 2.170 5.736 1.00 0.00 N ATOM 662 CA SER A 42 23.065 2.729 6.730 1.00 0.00 C ATOM 663 C SER A 42 23.515 4.121 6.301 1.00 0.00 C ATOM 664 O SER A 42 23.577 5.043 7.115 1.00 0.00 O ATOM 665 CB SER A 42 24.279 1.822 6.891 1.00 0.00 C ATOM 666 OG SER A 42 23.877 0.592 7.478 1.00 0.00 O ATOM 0 H SER A 42 22.523 1.349 5.250 1.00 0.00 H new ATOM 0 HA SER A 42 22.542 2.803 7.684 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.742 1.640 5.921 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.029 2.308 7.516 1.00 0.00 H new ATOM 0 HG SER A 42 24.657 0.008 7.580 1.00 0.00 H new ATOM 672 N ALA A 43 23.812 4.269 5.013 1.00 0.00 N ATOM 673 CA ALA A 43 24.237 5.559 4.479 1.00 0.00 C ATOM 674 C ALA A 43 23.061 6.530 4.451 1.00 0.00 C ATOM 675 O ALA A 43 23.198 7.705 4.789 1.00 0.00 O ATOM 676 CB ALA A 43 24.789 5.380 3.063 1.00 0.00 C ATOM 0 H ALA A 43 23.767 3.518 4.324 1.00 0.00 H new ATOM 0 HA ALA A 43 25.018 5.965 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.104 6.347 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.643 4.703 3.088 1.00 0.00 H new ATOM 0 HB3 ALA A 43 24.014 4.963 2.420 1.00 0.00 H new ATOM 682 N THR A 44 21.903 6.012 4.059 1.00 0.00 N ATOM 683 CA THR A 44 20.684 6.797 3.989 1.00 0.00 C ATOM 684 C THR A 44 20.274 7.305 5.369 1.00 0.00 C ATOM 685 O THR A 44 19.866 8.456 5.519 1.00 0.00 O ATOM 686 CB THR A 44 19.582 5.918 3.389 1.00 0.00 C ATOM 687 OG1 THR A 44 19.712 5.888 1.976 1.00 0.00 O ATOM 688 CG2 THR A 44 18.198 6.425 3.788 1.00 0.00 C ATOM 0 H THR A 44 21.786 5.037 3.782 1.00 0.00 H new ATOM 0 HA THR A 44 20.850 7.673 3.361 1.00 0.00 H new ATOM 0 HB THR A 44 19.691 4.907 3.781 1.00 0.00 H new ATOM 0 HG1 THR A 44 20.308 5.154 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.435 5.783 3.349 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.104 6.410 4.874 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.066 7.445 3.427 1.00 0.00 H new ATOM 696 N LYS A 45 20.374 6.438 6.361 1.00 0.00 N ATOM 697 CA LYS A 45 19.998 6.805 7.716 1.00 0.00 C ATOM 698 C LYS A 45 20.735 8.064 8.128 1.00 0.00 C ATOM 699 O LYS A 45 20.252 8.840 8.944 1.00 0.00 O ATOM 700 CB LYS A 45 20.344 5.662 8.676 1.00 0.00 C ATOM 701 CG LYS A 45 20.195 6.118 10.153 1.00 0.00 C ATOM 702 CD LYS A 45 21.571 6.440 10.763 1.00 0.00 C ATOM 703 CE LYS A 45 22.232 5.154 11.274 1.00 0.00 C ATOM 704 NZ LYS A 45 21.596 4.742 12.559 1.00 0.00 N ATOM 0 H LYS A 45 20.710 5.481 6.256 1.00 0.00 H new ATOM 0 HA LYS A 45 18.925 6.991 7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.690 4.811 8.486 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.365 5.326 8.496 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.554 6.998 10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.708 5.334 10.734 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.207 6.914 10.016 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.458 7.151 11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.128 4.361 10.534 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.300 5.315 11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 22.211 4.060 13.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 21.458 5.578 13.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 20.675 4.300 12.364 1.00 0.00 H new ATOM 718 N SER A 46 21.911 8.252 7.565 1.00 0.00 N ATOM 719 CA SER A 46 22.715 9.415 7.886 1.00 0.00 C ATOM 720 C SER A 46 22.171 10.670 7.190 1.00 0.00 C ATOM 721 O SER A 46 22.286 11.780 7.711 1.00 0.00 O ATOM 722 CB SER A 46 24.160 9.154 7.455 1.00 0.00 C ATOM 723 OG SER A 46 25.043 9.919 8.267 1.00 0.00 O ATOM 0 H SER A 46 22.331 7.618 6.885 1.00 0.00 H new ATOM 0 HA SER A 46 22.675 9.589 8.961 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.392 8.093 7.547 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.291 9.420 6.406 1.00 0.00 H new ATOM 0 HG SER A 46 25.969 9.751 7.992 1.00 0.00 H new