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= -0.737 (180deg=-0.745) 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+ -172:sc= 0 (180deg=-0.0229) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.164 -20.137 -12.983 1.00 0.00 N ATOM 125 CA GLY A 9 -0.587 -19.662 -14.232 1.00 0.00 C ATOM 126 C GLY A 9 0.713 -18.909 -13.962 1.00 0.00 C ATOM 127 O GLY A 9 1.597 -18.857 -14.819 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.396 -20.505 -14.896 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.295 -19.008 -14.742 1.00 0.00 H new ATOM 131 N LEU A 10 0.826 -18.318 -12.768 1.00 0.00 N ATOM 132 CA LEU A 10 2.024 -17.572 -12.422 1.00 0.00 C ATOM 133 C LEU A 10 3.246 -18.486 -12.429 1.00 0.00 C ATOM 134 O LEU A 10 4.301 -18.120 -12.937 1.00 0.00 O ATOM 135 CB LEU A 10 1.854 -16.928 -11.047 1.00 0.00 C ATOM 136 CG LEU A 10 2.883 -15.802 -10.840 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.466 -14.975 -9.619 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.303 -16.384 -10.633 1.00 0.00 C ATOM 0 H LEU A 10 0.111 -18.344 -12.041 1.00 0.00 H new ATOM 0 HA LEU A 10 2.177 -16.790 -13.166 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.845 -16.527 -10.950 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.973 -17.683 -10.270 1.00 0.00 H new ATOM 0 HG LEU A 10 2.909 -15.169 -11.727 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.186 -14.173 -9.460 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.478 -14.547 -9.790 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.437 -15.616 -8.738 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.013 -15.569 -10.489 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.307 -17.029 -9.754 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.590 -16.964 -11.510 1.00 0.00 H new ATOM 150 N ILE A 11 3.091 -19.682 -11.869 1.00 0.00 N ATOM 151 CA ILE A 11 4.191 -20.638 -11.811 1.00 0.00 C ATOM 152 C ILE A 11 4.657 -20.998 -13.212 1.00 0.00 C ATOM 153 O ILE A 11 5.851 -21.024 -13.470 1.00 0.00 O ATOM 154 CB ILE A 11 3.734 -21.909 -11.058 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.770 -21.659 -9.547 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.658 -23.090 -11.388 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.028 -20.363 -9.221 1.00 0.00 C ATOM 0 H ILE A 11 2.220 -20.011 -11.452 1.00 0.00 H new ATOM 0 HA ILE A 11 5.026 -20.185 -11.277 1.00 0.00 H new ATOM 0 HB ILE A 11 2.718 -22.147 -11.372 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.311 -22.495 -9.019 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.803 -21.594 -9.204 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.322 -23.976 -10.850 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.631 -23.285 -12.460 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.678 -22.849 -11.089 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.056 -20.189 -8.145 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.507 -19.530 -9.736 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.992 -20.445 -9.549 1.00 0.00 H new ATOM 169 N LEU A 12 3.726 -21.262 -14.111 1.00 0.00 N ATOM 170 CA LEU A 12 4.090 -21.626 -15.467 1.00 0.00 C ATOM 171 C LEU A 12 4.924 -20.520 -16.088 1.00 0.00 C ATOM 172 O LEU A 12 5.961 -20.791 -16.677 1.00 0.00 O ATOM 173 CB LEU A 12 2.822 -21.837 -16.286 1.00 0.00 C ATOM 174 CG LEU A 12 3.168 -22.288 -17.711 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.876 -23.655 -17.677 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.872 -22.389 -18.521 1.00 0.00 C ATOM 0 H LEU A 12 2.723 -21.232 -13.929 1.00 0.00 H new ATOM 0 HA LEU A 12 4.674 -22.546 -15.454 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.192 -22.585 -15.805 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.247 -20.912 -16.321 1.00 0.00 H new ATOM 0 HG LEU A 12 3.839 -21.564 -18.174 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.117 -23.965 -18.694 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.794 -23.575 -17.095 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.219 -24.394 -17.218 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.102 -22.709 -19.537 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.207 -23.115 -18.054 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.384 -21.415 -18.549 1.00 0.00 H new ATOM 188 N ILE A 13 4.486 -19.280 -15.927 1.00 0.00 N ATOM 189 CA ILE A 13 5.231 -18.139 -16.453 1.00 0.00 C ATOM 190 C ILE A 13 6.560 -18.010 -15.735 1.00 0.00 C ATOM 191 O ILE A 13 7.578 -17.682 -16.341 1.00 0.00 O ATOM 192 CB ILE A 13 4.415 -16.844 -16.287 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.349 -16.751 -17.408 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.355 -15.619 -16.311 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.926 -16.136 -18.695 1.00 0.00 C ATOM 0 H ILE A 13 3.624 -19.036 -15.440 1.00 0.00 H new ATOM 0 HA ILE A 13 5.415 -18.303 -17.515 1.00 0.00 H new ATOM 0 HB ILE A 13 3.903 -16.858 -15.325 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.960 -17.746 -17.623 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.509 -16.149 -17.062 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.768 -14.708 -16.193 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.074 -15.696 -15.495 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.887 -15.587 -17.262 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.147 -16.088 -19.456 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.291 -15.130 -18.486 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.749 -16.753 -19.056 1.00 0.00 H new ATOM 207 N PHE A 14 6.530 -18.210 -14.432 1.00 0.00 N ATOM 208 CA PHE A 14 7.726 -18.055 -13.643 1.00 0.00 C ATOM 209 C PHE A 14 8.821 -18.969 -14.168 1.00 0.00 C ATOM 210 O PHE A 14 9.970 -18.560 -14.308 1.00 0.00 O ATOM 211 CB PHE A 14 7.409 -18.366 -12.183 1.00 0.00 C ATOM 212 CG PHE A 14 8.382 -17.652 -11.269 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.417 -16.252 -11.251 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.248 -18.384 -10.452 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.318 -15.584 -10.415 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.147 -17.716 -9.613 1.00 0.00 C ATOM 217 CZ PHE A 14 10.184 -16.316 -9.596 1.00 0.00 C ATOM 0 H PHE A 14 5.698 -18.477 -13.906 1.00 0.00 H new ATOM 0 HA PHE A 14 8.083 -17.028 -13.715 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.389 -18.058 -11.952 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.463 -19.441 -12.013 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.748 -15.688 -11.883 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.223 -19.464 -10.468 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.345 -14.504 -10.402 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.813 -18.281 -8.978 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.881 -15.802 -8.951 1.00 0.00 H new ATOM 227 N VAL A 15 8.444 -20.201 -14.474 1.00 0.00 N ATOM 228 CA VAL A 15 9.389 -21.182 -14.995 1.00 0.00 C ATOM 229 C VAL A 15 10.076 -20.643 -16.245 1.00 0.00 C ATOM 230 O VAL A 15 11.284 -20.792 -16.415 1.00 0.00 O ATOM 231 CB VAL A 15 8.644 -22.475 -15.338 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.667 -23.584 -15.621 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.711 -22.878 -14.162 1.00 0.00 C ATOM 0 H VAL A 15 7.490 -20.547 -14.371 1.00 0.00 H new ATOM 0 HA VAL A 15 10.145 -21.383 -14.236 1.00 0.00 H new ATOM 0 HB VAL A 15 8.029 -22.322 -16.225 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.143 -24.508 -15.866 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.298 -23.291 -16.460 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.287 -23.741 -14.738 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.185 -23.799 -14.414 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.306 -23.035 -13.263 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.987 -22.083 -13.983 1.00 0.00 H new ATOM 243 N ILE A 16 9.297 -20.005 -17.106 1.00 0.00 N ATOM 244 CA ILE A 16 9.843 -19.428 -18.339 1.00 0.00 C ATOM 245 C ILE A 16 11.014 -18.532 -18.007 1.00 0.00 C ATOM 246 O ILE A 16 11.915 -18.342 -18.812 1.00 0.00 O ATOM 247 CB ILE A 16 8.785 -18.625 -19.076 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.524 -19.476 -19.208 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.307 -18.225 -20.459 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.839 -20.821 -19.877 1.00 0.00 C ATOM 0 H ILE A 16 8.294 -19.871 -16.981 1.00 0.00 H new ATOM 0 HA ILE A 16 10.172 -20.243 -18.983 1.00 0.00 H new ATOM 0 HB ILE A 16 8.552 -17.717 -18.520 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.092 -19.648 -18.222 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.778 -18.939 -19.794 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.544 -17.649 -20.983 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.206 -17.619 -20.347 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.543 -19.122 -21.032 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.925 -21.409 -19.960 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.249 -20.645 -20.872 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.567 -21.365 -19.275 1.00 0.00 H new ATOM 262 N ALA A 17 10.977 -17.971 -16.816 1.00 0.00 N ATOM 263 CA ALA A 17 12.051 -17.095 -16.352 1.00 0.00 C ATOM 264 C ALA A 17 13.183 -17.938 -15.753 1.00 0.00 C ATOM 265 O ALA A 17 14.352 -17.633 -15.919 1.00 0.00 O ATOM 266 CB ALA A 17 11.501 -16.112 -15.307 1.00 0.00 C ATOM 0 H ALA A 17 10.218 -18.101 -16.147 1.00 0.00 H new ATOM 0 HA ALA A 17 12.447 -16.526 -17.193 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.304 -15.460 -14.963 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.711 -15.509 -15.755 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.097 -16.668 -14.461 1.00 0.00 H new ATOM 272 N LEU A 18 12.821 -18.995 -15.048 1.00 0.00 N ATOM 273 CA LEU A 18 13.808 -19.857 -14.420 1.00 0.00 C ATOM 274 C LEU A 18 14.671 -20.566 -15.447 1.00 0.00 C ATOM 275 O LEU A 18 15.878 -20.715 -15.256 1.00 0.00 O ATOM 276 CB LEU A 18 13.092 -20.887 -13.572 1.00 0.00 C ATOM 277 CG LEU A 18 12.210 -20.214 -12.507 1.00 0.00 C ATOM 278 CD1 LEU A 18 11.850 -21.240 -11.458 1.00 0.00 C ATOM 279 CD2 LEU A 18 12.930 -19.054 -11.829 1.00 0.00 C ATOM 0 H LEU A 18 11.853 -19.277 -14.896 1.00 0.00 H new ATOM 0 HA LEU A 18 14.461 -19.237 -13.806 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.477 -21.522 -14.209 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.823 -21.534 -13.087 1.00 0.00 H new ATOM 0 HG LEU A 18 11.320 -19.822 -12.999 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.224 -20.777 -10.695 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.306 -22.061 -11.924 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.760 -21.623 -10.997 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.274 -18.605 -11.083 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.834 -19.421 -11.343 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.197 -18.306 -12.575 1.00 0.00 H new ATOM 291 N ILE A 19 14.058 -21.018 -16.521 1.00 0.00 N ATOM 292 CA ILE A 19 14.801 -21.723 -17.546 1.00 0.00 C ATOM 293 C ILE A 19 15.917 -20.830 -18.095 1.00 0.00 C ATOM 294 O ILE A 19 17.044 -21.282 -18.305 1.00 0.00 O ATOM 295 CB ILE A 19 13.844 -22.124 -18.671 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.553 -23.065 -19.651 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.377 -20.868 -19.405 1.00 0.00 C ATOM 298 CD1 ILE A 19 14.880 -24.405 -18.974 1.00 0.00 C ATOM 0 H ILE A 19 13.061 -20.912 -16.707 1.00 0.00 H new ATOM 0 HA ILE A 19 15.254 -22.617 -17.118 1.00 0.00 H new ATOM 0 HB ILE A 19 12.983 -22.641 -18.248 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.920 -23.236 -20.522 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.471 -22.600 -20.011 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.695 -21.148 -20.208 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.863 -20.208 -18.706 1.00 0.00 H new ATOM 0 HG23 ILE A 19 14.239 -20.351 -19.826 1.00 0.00 H new ATOM 0 HD11 ILE A 19 15.383 -25.059 -19.686 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.532 -24.231 -18.118 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.957 -24.877 -18.637 1.00 0.00 H new ATOM 310 N ILE A 20 15.594 -19.553 -18.305 1.00 0.00 N ATOM 311 CA ILE A 20 16.568 -18.585 -18.809 1.00 0.00 C ATOM 312 C ILE A 20 17.434 -18.046 -17.672 1.00 0.00 C ATOM 313 O ILE A 20 18.630 -17.817 -17.854 1.00 0.00 O ATOM 314 CB ILE A 20 15.859 -17.431 -19.521 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.904 -16.360 -19.947 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.789 -16.847 -18.604 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.896 -15.154 -19.004 1.00 0.00 C ATOM 0 H ILE A 20 14.666 -19.166 -18.134 1.00 0.00 H new ATOM 0 HA ILE A 20 17.213 -19.096 -19.524 1.00 0.00 H new ATOM 0 HB ILE A 20 15.365 -17.792 -20.423 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.898 -16.806 -19.958 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.692 -16.029 -20.963 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.284 -16.025 -19.111 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.062 -17.620 -18.354 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.255 -16.478 -17.690 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.639 -14.428 -19.335 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.909 -14.692 -19.013 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.134 -15.482 -17.992 1.00 0.00 H new ATOM 329 N PHE A 21 16.831 -17.842 -16.492 1.00 0.00 N ATOM 330 CA PHE A 21 17.575 -17.330 -15.343 1.00 0.00 C ATOM 331 C PHE A 21 18.025 -18.471 -14.435 1.00 0.00 C ATOM 332 O PHE A 21 19.206 -18.816 -14.409 1.00 0.00 O ATOM 333 CB PHE A 21 16.726 -16.337 -14.548 1.00 0.00 C ATOM 334 CG PHE A 21 16.499 -15.093 -15.382 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.588 -14.288 -15.757 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.206 -14.749 -15.796 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.379 -13.151 -16.544 1.00 0.00 C ATOM 338 CE2 PHE A 21 14.999 -13.612 -16.579 1.00 0.00 C ATOM 339 CZ PHE A 21 16.084 -12.813 -16.956 1.00 0.00 C ATOM 0 H PHE A 21 15.843 -18.022 -16.314 1.00 0.00 H new ATOM 0 HA PHE A 21 18.458 -16.815 -15.720 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.771 -16.789 -14.281 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.227 -16.077 -13.616 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.586 -14.547 -15.437 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.367 -15.365 -15.509 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.216 -12.534 -16.834 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.000 -13.349 -16.894 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.923 -11.936 -17.565 1.00 0.00 H new ATOM 349 N GLY A 22 17.081 -19.064 -13.694 1.00 0.00 N ATOM 350 CA GLY A 22 17.400 -20.168 -12.799 1.00 0.00 C ATOM 351 C GLY A 22 17.003 -19.823 -11.360 1.00 0.00 C ATOM 352 O GLY A 22 17.116 -18.672 -10.944 1.00 0.00 O ATOM 0 H GLY A 22 16.097 -18.795 -13.700 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.877 -21.068 -13.121 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.467 -20.386 -12.846 1.00 0.00 H new ATOM 356 N PRO A 23 16.550 -20.787 -10.596 1.00 0.00 N ATOM 357 CA PRO A 23 16.148 -20.561 -9.180 1.00 0.00 C ATOM 358 C PRO A 23 17.356 -20.296 -8.282 1.00 0.00 C ATOM 359 O PRO A 23 17.208 -19.811 -7.162 1.00 0.00 O ATOM 360 CB PRO A 23 15.436 -21.865 -8.794 1.00 0.00 C ATOM 361 CG PRO A 23 16.042 -22.898 -9.682 1.00 0.00 C ATOM 362 CD PRO A 23 16.371 -22.193 -10.991 1.00 0.00 C ATOM 0 HA PRO A 23 15.515 -19.682 -9.061 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.591 -22.105 -7.742 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.360 -21.790 -8.949 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.940 -23.321 -9.231 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.350 -23.723 -9.848 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.274 -22.598 -11.448 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.567 -22.305 -11.719 1.00 0.00 H new ATOM 422 N PRO A 27 18.593 -15.919 -5.613 1.00 0.00 N ATOM 423 CA PRO A 27 19.176 -15.712 -4.252 1.00 0.00 C ATOM 424 C PRO A 27 20.438 -14.848 -4.306 1.00 0.00 C ATOM 425 O PRO A 27 20.707 -14.057 -3.404 1.00 0.00 O ATOM 426 CB PRO A 27 19.489 -17.141 -3.764 1.00 0.00 C ATOM 427 CG PRO A 27 18.672 -18.034 -4.631 1.00 0.00 C ATOM 428 CD PRO A 27 18.614 -17.338 -5.979 1.00 0.00 C ATOM 0 HA PRO A 27 18.499 -15.180 -3.584 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.552 -17.366 -3.857 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.228 -17.265 -2.713 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.126 -19.021 -4.717 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.673 -18.177 -4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.477 -17.583 -6.598 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.726 -17.623 -6.543 1.00 0.00 H new ATOM 436 N GLU A 28 21.201 -15.016 -5.383 1.00 0.00 N ATOM 437 CA GLU A 28 22.434 -14.262 -5.575 1.00 0.00 C ATOM 438 C GLU A 28 22.145 -12.773 -5.712 1.00 0.00 C ATOM 439 O GLU A 28 22.887 -11.935 -5.198 1.00 0.00 O ATOM 440 CB GLU A 28 23.166 -14.784 -6.816 1.00 0.00 C ATOM 441 CG GLU A 28 24.402 -13.928 -7.059 1.00 0.00 C ATOM 442 CD GLU A 28 25.251 -14.497 -8.191 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.764 -15.364 -8.896 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.379 -14.054 -8.334 1.00 0.00 O ATOM 0 H GLU A 28 20.986 -15.669 -6.136 1.00 0.00 H new ATOM 0 HA GLU A 28 23.069 -14.399 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.452 -15.826 -6.674 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.507 -14.749 -7.684 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.100 -12.909 -7.303 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.996 -13.874 -6.147 1.00 0.00 H new ATOM 451 N ILE A 29 21.073 -12.451 -6.406 1.00 0.00 N ATOM 452 CA ILE A 29 20.699 -11.059 -6.610 1.00 0.00 C ATOM 453 C ILE A 29 20.348 -10.409 -5.275 1.00 0.00 C ATOM 454 O ILE A 29 20.743 -9.276 -5.006 1.00 0.00 O ATOM 455 CB ILE A 29 19.491 -10.982 -7.540 1.00 0.00 C ATOM 456 CG1 ILE A 29 19.894 -11.464 -8.928 1.00 0.00 C ATOM 457 CG2 ILE A 29 18.998 -9.536 -7.632 1.00 0.00 C ATOM 458 CD1 ILE A 29 18.642 -11.666 -9.781 1.00 0.00 C ATOM 0 H ILE A 29 20.445 -13.128 -6.838 1.00 0.00 H new ATOM 0 HA ILE A 29 21.541 -10.531 -7.057 1.00 0.00 H new ATOM 0 HB ILE A 29 18.693 -11.611 -7.146 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.555 -10.737 -9.400 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.450 -12.398 -8.853 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.136 -9.487 -8.297 1.00 0.00 H new ATOM 0 HG22 ILE A 29 18.712 -9.185 -6.640 1.00 0.00 H new ATOM 0 HG23 ILE A 29 19.795 -8.904 -8.024 1.00 0.00 H new ATOM 0 HD11 ILE A 29 18.930 -12.011 -10.774 1.00 0.00 H new ATOM 0 HD12 ILE A 29 17.998 -12.409 -9.311 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.104 -10.722 -9.867 1.00 0.00 H new ATOM 470 N GLY A 30 19.600 -11.130 -4.450 1.00 0.00 N ATOM 471 CA GLY A 30 19.201 -10.600 -3.154 1.00 0.00 C ATOM 472 C GLY A 30 20.421 -10.289 -2.296 1.00 0.00 C ATOM 473 O GLY A 30 20.491 -9.245 -1.650 1.00 0.00 O ATOM 0 H GLY A 30 19.261 -12.071 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.609 -9.696 -3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.565 -11.322 -2.641 1.00 0.00 H new ATOM 477 N ARG A 31 21.379 -11.203 -2.296 1.00 0.00 N ATOM 478 CA ARG A 31 22.592 -11.028 -1.517 1.00 0.00 C ATOM 479 C ARG A 31 23.387 -9.844 -2.019 1.00 0.00 C ATOM 480 O ARG A 31 23.877 -9.034 -1.236 1.00 0.00 O ATOM 481 CB ARG A 31 23.451 -12.264 -1.676 1.00 0.00 C ATOM 482 CG ARG A 31 22.792 -13.445 -0.970 1.00 0.00 C ATOM 483 CD ARG A 31 23.402 -14.733 -1.483 1.00 0.00 C ATOM 484 NE ARG A 31 23.181 -15.823 -0.530 1.00 0.00 N ATOM 485 CZ ARG A 31 22.055 -16.534 -0.527 1.00 0.00 C ATOM 486 NH1 ARG A 31 21.113 -16.282 -1.392 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.890 -17.490 0.347 1.00 0.00 N ATOM 0 H ARG A 31 21.339 -12.073 -2.827 1.00 0.00 H new ATOM 0 HA ARG A 31 22.316 -10.863 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.587 -12.490 -2.734 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.442 -12.086 -1.258 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.933 -13.365 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.717 -13.440 -1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.963 -14.991 -2.447 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.471 -14.596 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 31 23.909 -16.043 0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.236 -15.536 -2.077 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.253 -16.831 -1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.623 -17.692 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.028 -18.035 0.350 1.00 0.00 H new ATOM 501 N ALA A 32 23.529 -9.767 -3.330 1.00 0.00 N ATOM 502 CA ALA A 32 24.291 -8.681 -3.915 1.00 0.00 C ATOM 503 C ALA A 32 23.622 -7.357 -3.592 1.00 0.00 C ATOM 504 O ALA A 32 24.270 -6.411 -3.144 1.00 0.00 O ATOM 505 CB ALA A 32 24.389 -8.844 -5.427 1.00 0.00 C ATOM 0 H ALA A 32 23.135 -10.430 -3.998 1.00 0.00 H new ATOM 0 HA ALA A 32 25.297 -8.699 -3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 32 24.965 -8.018 -5.845 1.00 0.00 H new ATOM 0 HB2 ALA A 32 24.884 -9.787 -5.660 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.388 -8.844 -5.859 1.00 0.00 H new ATOM 511 N ALA A 33 22.311 -7.308 -3.801 1.00 0.00 N ATOM 512 CA ALA A 33 21.543 -6.105 -3.507 1.00 0.00 C ATOM 513 C ALA A 33 21.566 -5.845 -2.018 1.00 0.00 C ATOM 514 O ALA A 33 21.442 -4.708 -1.565 1.00 0.00 O ATOM 515 CB ALA A 33 20.088 -6.276 -3.948 1.00 0.00 C ATOM 0 H ALA A 33 21.761 -8.083 -4.171 1.00 0.00 H new ATOM 0 HA ALA A 33 21.989 -5.270 -4.047 1.00 0.00 H new ATOM 0 HB1 ALA A 33 19.530 -5.368 -3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.053 -6.464 -5.021 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.643 -7.118 -3.417 1.00 0.00 H new ATOM 521 N GLY A 34 21.685 -6.924 -1.260 1.00 0.00 N ATOM 522 CA GLY A 34 21.679 -6.818 0.179 1.00 0.00 C ATOM 523 C GLY A 34 22.754 -5.850 0.657 1.00 0.00 C ATOM 524 O GLY A 34 22.512 -5.018 1.532 1.00 0.00 O ATOM 0 H GLY A 34 21.786 -7.873 -1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.701 -6.478 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.846 -7.800 0.621 1.00 0.00 H new ATOM 528 N ARG A 35 23.942 -5.967 0.075 1.00 0.00 N ATOM 529 CA ARG A 35 25.057 -5.100 0.446 1.00 0.00 C ATOM 530 C ARG A 35 24.796 -3.669 0.004 1.00 0.00 C ATOM 531 O ARG A 35 25.038 -2.724 0.752 1.00 0.00 O ATOM 532 CB ARG A 35 26.348 -5.613 -0.198 1.00 0.00 C ATOM 533 CG ARG A 35 26.369 -7.146 -0.164 1.00 0.00 C ATOM 534 CD ARG A 35 26.065 -7.647 1.253 1.00 0.00 C ATOM 535 NE ARG A 35 26.616 -8.985 1.445 1.00 0.00 N ATOM 536 CZ ARG A 35 27.883 -9.164 1.810 1.00 0.00 C ATOM 537 NH1 ARG A 35 28.661 -8.133 1.999 1.00 0.00 N ATOM 538 NH2 ARG A 35 28.348 -10.372 1.980 1.00 0.00 N ATOM 0 H ARG A 35 24.159 -6.649 -0.652 1.00 0.00 H new ATOM 0 HA ARG A 35 25.160 -5.114 1.531 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.417 -5.262 -1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.213 -5.216 0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.634 -7.543 -0.864 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.344 -7.511 -0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 35 26.490 -6.962 1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.988 -7.663 1.417 1.00 0.00 H new ATOM 0 HE ARG A 35 26.018 -9.798 1.297 1.00 0.00 H new ATOM 0 HH11 ARG A 35 28.298 -7.189 1.867 1.00 0.00 H new ATOM 0 HH12 ARG A 35 29.632 -8.271 2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 35 27.740 -11.178 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 35 29.319 -10.510 2.260 1.00 0.00 H new ATOM 552 N THR A 36 24.292 -3.527 -1.214 1.00 0.00 N ATOM 553 CA THR A 36 23.982 -2.217 -1.763 1.00 0.00 C ATOM 554 C THR A 36 22.878 -1.559 -0.949 1.00 0.00 C ATOM 555 O THR A 36 22.928 -0.371 -0.654 1.00 0.00 O ATOM 556 CB THR A 36 23.552 -2.373 -3.231 1.00 0.00 C ATOM 557 OG1 THR A 36 24.703 -2.562 -4.041 1.00 0.00 O ATOM 558 CG2 THR A 36 22.784 -1.139 -3.709 1.00 0.00 C ATOM 0 H THR A 36 24.089 -4.306 -1.841 1.00 0.00 H new ATOM 0 HA THR A 36 24.866 -1.581 -1.716 1.00 0.00 H new ATOM 0 HB THR A 36 22.895 -3.239 -3.311 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.431 -2.663 -4.977 1.00 0.00 H new ATOM 0 HG21 THR A 36 22.491 -1.274 -4.750 1.00 0.00 H new ATOM 0 HG22 THR A 36 21.893 -1.005 -3.096 1.00 0.00 H new ATOM 0 HG23 THR A 36 23.420 -0.258 -3.622 1.00 0.00 H new ATOM 566 N LEU A 37 21.869 -2.332 -0.609 1.00 0.00 N ATOM 567 CA LEU A 37 20.761 -1.802 0.153 1.00 0.00 C ATOM 568 C LEU A 37 21.178 -1.452 1.571 1.00 0.00 C ATOM 569 O LEU A 37 20.706 -0.476 2.152 1.00 0.00 O ATOM 570 CB LEU A 37 19.638 -2.807 0.183 1.00 0.00 C ATOM 571 CG LEU A 37 19.057 -2.950 -1.236 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.403 -4.317 -1.393 1.00 0.00 C ATOM 573 CD2 LEU A 37 17.992 -1.876 -1.498 1.00 0.00 C ATOM 0 H LEU A 37 21.794 -3.321 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 37 20.423 -0.887 -0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.004 -3.770 0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.862 -2.484 0.877 1.00 0.00 H new ATOM 0 HG LEU A 37 19.875 -2.835 -1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 37 17.994 -4.411 -2.399 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.146 -5.097 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.600 -4.422 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.595 -1.996 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.183 -1.981 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.440 -0.887 -1.400 1.00 0.00 H new ATOM 585 N LEU A 38 22.049 -2.277 2.125 1.00 0.00 N ATOM 586 CA LEU A 38 22.524 -2.084 3.482 1.00 0.00 C ATOM 587 C LEU A 38 23.173 -0.729 3.626 1.00 0.00 C ATOM 588 O LEU A 38 22.994 -0.056 4.629 1.00 0.00 O ATOM 589 CB LEU A 38 23.550 -3.173 3.812 1.00 0.00 C ATOM 590 CG LEU A 38 24.151 -2.951 5.208 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.095 -3.226 6.276 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.340 -3.891 5.394 1.00 0.00 C ATOM 0 H LEU A 38 22.443 -3.091 1.652 1.00 0.00 H new ATOM 0 HA LEU A 38 21.678 -2.143 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.074 -4.153 3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.344 -3.170 3.065 1.00 0.00 H new ATOM 0 HG LEU A 38 24.485 -1.918 5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.527 -3.067 7.264 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.251 -2.550 6.136 1.00 0.00 H new ATOM 0 HD13 LEU A 38 22.752 -4.257 6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 38 25.772 -3.739 6.383 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.006 -4.924 5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.092 -3.681 4.633 1.00 0.00 H new ATOM 604 N GLU A 39 23.945 -0.337 2.647 1.00 0.00 N ATOM 605 CA GLU A 39 24.605 0.949 2.717 1.00 0.00 C ATOM 606 C GLU A 39 23.605 2.070 2.446 1.00 0.00 C ATOM 607 O GLU A 39 23.848 3.223 2.801 1.00 0.00 O ATOM 608 CB GLU A 39 25.763 1.014 1.727 1.00 0.00 C ATOM 609 CG GLU A 39 25.263 0.605 0.362 1.00 0.00 C ATOM 610 CD GLU A 39 26.326 0.865 -0.699 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.472 0.527 -0.455 1.00 0.00 O ATOM 612 OE2 GLU A 39 25.978 1.403 -1.738 1.00 0.00 O ATOM 0 H GLU A 39 24.133 -0.877 1.802 1.00 0.00 H new ATOM 0 HA GLU A 39 25.009 1.077 3.721 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.172 2.024 1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.570 0.354 2.046 1.00 0.00 H new ATOM 0 HG2 GLU A 39 24.998 -0.452 0.368 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.356 1.159 0.120 1.00 0.00 H new ATOM 619 N PHE A 40 22.488 1.732 1.792 1.00 0.00 N ATOM 620 CA PHE A 40 21.479 2.735 1.457 1.00 0.00 C ATOM 621 C PHE A 40 20.852 3.343 2.705 1.00 0.00 C ATOM 622 O PHE A 40 20.723 4.562 2.820 1.00 0.00 O ATOM 623 CB PHE A 40 20.394 2.072 0.583 1.00 0.00 C ATOM 624 CG PHE A 40 20.143 2.878 -0.672 1.00 0.00 C ATOM 625 CD1 PHE A 40 19.953 4.258 -0.582 1.00 0.00 C ATOM 626 CD2 PHE A 40 20.111 2.239 -1.918 1.00 0.00 C ATOM 627 CE1 PHE A 40 19.729 5.009 -1.741 1.00 0.00 C ATOM 628 CE2 PHE A 40 19.888 2.991 -3.080 1.00 0.00 C ATOM 629 CZ PHE A 40 19.697 4.377 -2.991 1.00 0.00 C ATOM 0 H PHE A 40 22.264 0.784 1.489 1.00 0.00 H new ATOM 0 HA PHE A 40 21.960 3.547 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.704 1.062 0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.469 1.981 1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 40 19.979 4.745 0.381 1.00 0.00 H new ATOM 0 HD2 PHE A 40 20.258 1.171 -1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 40 19.581 6.077 -1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 40 19.863 2.503 -4.043 1.00 0.00 H new ATOM 0 HZ PHE A 40 19.525 4.957 -3.886 1.00 0.00 H new ATOM 639 N LYS A 41 20.451 2.486 3.622 1.00 0.00 N ATOM 640 CA LYS A 41 19.823 2.946 4.844 1.00 0.00 C ATOM 641 C LYS A 41 20.795 3.776 5.668 1.00 0.00 C ATOM 642 O LYS A 41 20.403 4.727 6.344 1.00 0.00 O ATOM 643 CB LYS A 41 19.336 1.756 5.648 1.00 0.00 C ATOM 644 CG LYS A 41 20.520 0.832 6.003 1.00 0.00 C ATOM 645 CD LYS A 41 20.774 0.854 7.520 1.00 0.00 C ATOM 646 CE LYS A 41 21.924 -0.093 7.875 1.00 0.00 C ATOM 647 NZ LYS A 41 21.371 -1.439 8.199 1.00 0.00 N ATOM 0 H LYS A 41 20.548 1.473 3.546 1.00 0.00 H new ATOM 0 HA LYS A 41 18.972 3.576 4.585 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.847 2.099 6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.591 1.202 5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.307 -0.186 5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.415 1.156 5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.015 1.867 7.842 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.870 0.557 8.052 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.622 -0.165 7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.483 0.298 8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.148 -2.080 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 20.708 -1.359 8.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.871 -1.818 7.370 1.00 0.00 H new ATOM 661 N SER A 42 22.061 3.409 5.604 1.00 0.00 N ATOM 662 CA SER A 42 23.086 4.122 6.346 1.00 0.00 C ATOM 663 C SER A 42 23.207 5.546 5.822 1.00 0.00 C ATOM 664 O SER A 42 23.402 6.486 6.593 1.00 0.00 O ATOM 665 CB SER A 42 24.421 3.410 6.192 1.00 0.00 C ATOM 666 OG SER A 42 24.405 2.199 6.939 1.00 0.00 O ATOM 0 H SER A 42 22.404 2.625 5.049 1.00 0.00 H new ATOM 0 HA SER A 42 22.809 4.148 7.400 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.612 3.198 5.140 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.230 4.053 6.540 1.00 0.00 H new ATOM 0 HG SER A 42 25.265 1.741 6.837 1.00 0.00 H new ATOM 672 N ALA A 43 23.071 5.699 4.509 1.00 0.00 N ATOM 673 CA ALA A 43 23.147 7.016 3.894 1.00 0.00 C ATOM 674 C ALA A 43 21.909 7.812 4.247 1.00 0.00 C ATOM 675 O ALA A 43 21.982 9.012 4.478 1.00 0.00 O ATOM 676 CB ALA A 43 23.279 6.887 2.375 1.00 0.00 C ATOM 0 H ALA A 43 22.909 4.933 3.856 1.00 0.00 H new ATOM 0 HA ALA A 43 24.027 7.536 4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.335 7.880 1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.184 6.330 2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.412 6.359 1.978 1.00 0.00 H new ATOM 682 N THR A 44 20.777 7.126 4.302 1.00 0.00 N ATOM 683 CA THR A 44 19.525 7.763 4.641 1.00 0.00 C ATOM 684 C THR A 44 19.583 8.331 6.053 1.00 0.00 C ATOM 685 O THR A 44 19.110 9.434 6.301 1.00 0.00 O ATOM 686 CB THR A 44 18.398 6.734 4.530 1.00 0.00 C ATOM 687 OG1 THR A 44 18.048 6.557 3.166 1.00 0.00 O ATOM 688 CG2 THR A 44 17.182 7.200 5.324 1.00 0.00 C ATOM 0 H THR A 44 20.706 6.126 4.115 1.00 0.00 H new ATOM 0 HA THR A 44 19.338 8.586 3.952 1.00 0.00 H new ATOM 0 HB THR A 44 18.740 5.784 4.940 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.327 5.897 3.096 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.386 6.460 5.238 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.456 7.318 6.372 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.834 8.155 4.930 1.00 0.00 H new ATOM 696 N LYS A 45 20.143 7.564 6.974 1.00 0.00 N ATOM 697 CA LYS A 45 20.229 8.005 8.357 1.00 0.00 C ATOM 698 C LYS A 45 21.073 9.256 8.457 1.00 0.00 C ATOM 699 O LYS A 45 20.731 10.199 9.164 1.00 0.00 O ATOM 700 CB LYS A 45 20.831 6.897 9.220 1.00 0.00 C ATOM 701 CG LYS A 45 21.140 7.425 10.648 1.00 0.00 C ATOM 702 CD LYS A 45 22.637 7.758 10.786 1.00 0.00 C ATOM 703 CE LYS A 45 23.437 6.489 11.107 1.00 0.00 C ATOM 704 NZ LYS A 45 23.306 6.176 12.558 1.00 0.00 N ATOM 0 H LYS A 45 20.541 6.643 6.793 1.00 0.00 H new ATOM 0 HA LYS A 45 19.225 8.231 8.717 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.139 6.057 9.279 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.745 6.525 8.758 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.543 8.314 10.851 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.858 6.676 11.388 1.00 0.00 H new ATOM 0 HD2 LYS A 45 23.004 8.203 9.861 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.781 8.496 11.575 1.00 0.00 H new ATOM 0 HE2 LYS A 45 23.071 5.654 10.509 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.486 6.632 10.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.952 5.400 12.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 23.547 7.019 13.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 22.327 5.891 12.765 1.00 0.00 H new ATOM 718 N SER A 46 22.189 9.261 7.758 1.00 0.00 N ATOM 719 CA SER A 46 23.063 10.418 7.787 1.00 0.00 C ATOM 720 C SER A 46 22.535 11.526 6.880 1.00 0.00 C ATOM 721 O SER A 46 22.716 12.710 7.162 1.00 0.00 O ATOM 722 CB SER A 46 24.467 10.005 7.369 1.00 0.00 C ATOM 723 OG SER A 46 25.148 9.468 8.496 1.00 0.00 O ATOM 0 H SER A 46 22.510 8.491 7.171 1.00 0.00 H new ATOM 0 HA SER A 46 23.093 10.810 8.804 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.419 9.265 6.570 1.00 0.00 H new ATOM 0 HB3 SER A 46 25.010 10.864 6.975 1.00 0.00 H new ATOM 0 HG SER A 46 26.053 9.198 8.233 1.00 0.00 H new