USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 339 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 10 SER OG : rot 28:sc= 0.11 USER MOD Single : A 14 CYS SG : rot 161:sc= 0.797 USER MOD Single : A 19 LYS NZ :NH3+ 157:sc= 0.863 (180deg=0.522) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -54:sc= 1.17 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= 0.403 K(o=0.4,f=-2.2!) USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0302 USER MOD Single : A 42 TYR OH : rot -148:sc= 0.268 USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.85! C(o=-1.8!,f=-3!) USER MOD Single : A 46 HIS : no HE2:sc= 1.13 K(o=1.1,f=-3.4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.243 K(o=-0.24,f=-5.4!) USER MOD Single : A 52 MET CE :methyl 168:sc= 0 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 12.750 -0.279 13.657 1.00 10.00 N ATOM 140 CA SER A 10 12.720 -0.032 15.107 1.00 10.00 C ATOM 141 C SER A 10 11.346 0.394 15.643 1.00 10.00 C ATOM 142 O SER A 10 10.687 1.281 15.094 1.00 10.00 O ATOM 143 CB SER A 10 13.738 1.053 15.480 1.00 10.00 C ATOM 144 OG SER A 10 15.040 0.699 15.035 1.00 10.00 O ATOM 0 HA SER A 10 12.967 -0.989 15.567 1.00 10.00 H new ATOM 0 HB2 SER A 10 13.443 2.003 15.035 1.00 10.00 H new ATOM 0 HB3 SER A 10 13.745 1.196 16.561 1.00 10.00 H new ATOM 0 HG SER A 10 14.970 0.117 14.250 1.00 10.00 H new ATOM 150 N ARG A 11 10.963 -0.184 16.792 1.00 10.00 N ATOM 151 CA ARG A 11 9.730 0.122 17.549 1.00 10.00 C ATOM 152 C ARG A 11 9.617 1.605 17.889 1.00 10.00 C ATOM 153 O ARG A 11 8.542 2.187 17.800 1.00 10.00 O ATOM 154 CB ARG A 11 9.761 -0.718 18.840 1.00 10.00 C ATOM 155 CG ARG A 11 8.565 -0.513 19.790 1.00 10.00 C ATOM 156 CD ARG A 11 8.738 -1.391 21.038 1.00 10.00 C ATOM 157 NE ARG A 11 7.835 -0.986 22.134 1.00 10.00 N ATOM 158 CZ ARG A 11 8.103 -1.005 23.428 1.00 10.00 C ATOM 159 NH1 ARG A 11 9.215 -1.448 23.937 1.00 10.00 N ATOM 160 NH2 ARG A 11 7.244 -0.574 24.291 1.00 10.00 N ATOM 0 H ARG A 11 11.524 -0.908 17.241 1.00 10.00 H new ATOM 0 HA ARG A 11 8.861 -0.123 16.938 1.00 10.00 H new ATOM 0 HB2 ARG A 11 9.810 -1.772 18.567 1.00 10.00 H new ATOM 0 HB3 ARG A 11 10.678 -0.487 19.382 1.00 10.00 H new ATOM 0 HG2 ARG A 11 8.493 0.536 20.079 1.00 10.00 H new ATOM 0 HG3 ARG A 11 7.636 -0.768 19.280 1.00 10.00 H new ATOM 0 HD2 ARG A 11 8.546 -2.432 20.777 1.00 10.00 H new ATOM 0 HD3 ARG A 11 9.771 -1.333 21.381 1.00 10.00 H new ATOM 0 HE ARG A 11 6.908 -0.657 21.864 1.00 10.00 H new ATOM 0 HH11 ARG A 11 9.947 -1.810 23.326 1.00 10.00 H new ATOM 0 HH12 ARG A 11 9.355 -1.433 24.947 1.00 10.00 H new ATOM 0 HH21 ARG A 11 6.343 -0.212 23.977 1.00 10.00 H new ATOM 0 HH22 ARG A 11 7.466 -0.596 25.286 1.00 10.00 H new ATOM 174 N GLU A 12 10.748 2.204 18.252 1.00 10.00 N ATOM 175 CA GLU A 12 10.888 3.615 18.639 1.00 10.00 C ATOM 176 C GLU A 12 10.352 4.576 17.563 1.00 10.00 C ATOM 177 O GLU A 12 9.605 5.500 17.883 1.00 10.00 O ATOM 178 CB GLU A 12 12.383 3.877 18.885 1.00 10.00 C ATOM 179 CG GLU A 12 12.715 5.312 19.321 1.00 10.00 C ATOM 180 CD GLU A 12 14.221 5.580 19.158 1.00 10.00 C ATOM 181 OE1 GLU A 12 14.670 5.735 17.996 1.00 10.00 O ATOM 182 OE2 GLU A 12 14.955 5.639 20.174 1.00 10.00 O ATOM 0 H GLU A 12 11.635 1.701 18.288 1.00 10.00 H new ATOM 0 HA GLU A 12 10.297 3.800 19.536 1.00 10.00 H new ATOM 0 HB2 GLU A 12 12.739 3.187 19.650 1.00 10.00 H new ATOM 0 HB3 GLU A 12 12.933 3.652 17.972 1.00 10.00 H new ATOM 0 HG2 GLU A 12 12.145 6.023 18.723 1.00 10.00 H new ATOM 0 HG3 GLU A 12 12.422 5.462 20.360 1.00 10.00 H new ATOM 189 N ARG A 13 10.689 4.348 16.286 1.00 10.00 N ATOM 190 CA ARG A 13 10.226 5.164 15.154 1.00 10.00 C ATOM 191 C ARG A 13 8.699 5.163 15.020 1.00 10.00 C ATOM 192 O ARG A 13 8.103 6.224 14.826 1.00 10.00 O ATOM 193 CB ARG A 13 10.921 4.675 13.868 1.00 10.00 C ATOM 194 CG ARG A 13 12.095 5.566 13.441 1.00 10.00 C ATOM 195 CD ARG A 13 13.263 5.666 14.437 1.00 10.00 C ATOM 196 NE ARG A 13 14.353 6.463 13.838 1.00 10.00 N ATOM 197 CZ ARG A 13 15.472 6.888 14.398 1.00 10.00 C ATOM 198 NH1 ARG A 13 15.786 6.681 15.645 1.00 10.00 N ATOM 199 NH2 ARG A 13 16.331 7.559 13.684 1.00 10.00 N ATOM 0 H ARG A 13 11.300 3.581 16.006 1.00 10.00 H new ATOM 0 HA ARG A 13 10.500 6.203 15.335 1.00 10.00 H new ATOM 0 HB2 ARG A 13 11.282 3.658 14.022 1.00 10.00 H new ATOM 0 HB3 ARG A 13 10.190 4.635 13.060 1.00 10.00 H new ATOM 0 HG2 ARG A 13 12.483 5.192 12.493 1.00 10.00 H new ATOM 0 HG3 ARG A 13 11.714 6.570 13.256 1.00 10.00 H new ATOM 0 HD2 ARG A 13 12.926 6.130 15.364 1.00 10.00 H new ATOM 0 HD3 ARG A 13 13.624 4.670 14.692 1.00 10.00 H new ATOM 0 HE ARG A 13 14.225 6.720 12.859 1.00 10.00 H new ATOM 0 HH11 ARG A 13 15.151 6.163 16.252 1.00 10.00 H new ATOM 0 HH12 ARG A 13 16.667 7.037 16.015 1.00 10.00 H new ATOM 0 HH21 ARG A 13 16.137 7.752 12.701 1.00 10.00 H new ATOM 0 HH22 ARG A 13 17.197 7.891 14.108 1.00 10.00 H new ATOM 213 N CYS A 14 8.056 4.002 15.164 1.00 10.00 N ATOM 214 CA CYS A 14 6.592 3.905 15.123 1.00 10.00 C ATOM 215 C CYS A 14 5.941 4.482 16.395 1.00 10.00 C ATOM 216 O CYS A 14 4.947 5.208 16.328 1.00 10.00 O ATOM 217 CB CYS A 14 6.190 2.444 14.918 1.00 10.00 C ATOM 218 SG CYS A 14 4.439 2.415 14.441 1.00 10.00 S ATOM 0 H CYS A 14 8.528 3.110 15.311 1.00 10.00 H new ATOM 0 HA CYS A 14 6.229 4.503 14.287 1.00 10.00 H new ATOM 0 HB2 CYS A 14 6.805 1.983 14.145 1.00 10.00 H new ATOM 0 HB3 CYS A 14 6.347 1.872 15.833 1.00 10.00 H new ATOM 0 HG CYS A 14 4.161 1.276 13.879 1.00 10.00 H new ATOM 224 N ALA A 15 6.529 4.198 17.560 1.00 10.00 N ATOM 225 CA ALA A 15 6.057 4.687 18.853 1.00 10.00 C ATOM 226 C ALA A 15 6.084 6.223 18.932 1.00 10.00 C ATOM 227 O ALA A 15 5.141 6.817 19.448 1.00 10.00 O ATOM 228 CB ALA A 15 6.927 4.071 19.952 1.00 10.00 C ATOM 0 H ALA A 15 7.361 3.611 17.630 1.00 10.00 H new ATOM 0 HA ALA A 15 5.017 4.388 18.986 1.00 10.00 H new ATOM 0 HB1 ALA A 15 6.588 4.426 20.926 1.00 10.00 H new ATOM 0 HB2 ALA A 15 6.847 2.985 19.913 1.00 10.00 H new ATOM 0 HB3 ALA A 15 7.966 4.364 19.800 1.00 10.00 H new ATOM 234 N ASP A 16 7.117 6.881 18.394 1.00 10.00 N ATOM 235 CA ASP A 16 7.232 8.345 18.358 1.00 10.00 C ATOM 236 C ASP A 16 6.044 9.008 17.635 1.00 10.00 C ATOM 237 O ASP A 16 5.516 10.017 18.106 1.00 10.00 O ATOM 238 CB ASP A 16 8.556 8.728 17.687 1.00 10.00 C ATOM 239 CG ASP A 16 8.790 10.248 17.710 1.00 10.00 C ATOM 240 OD1 ASP A 16 9.102 10.794 18.796 1.00 10.00 O ATOM 241 OD2 ASP A 16 8.686 10.896 16.641 1.00 10.00 O ATOM 0 H ASP A 16 7.910 6.404 17.964 1.00 10.00 H new ATOM 0 HA ASP A 16 7.215 8.713 19.384 1.00 10.00 H new ATOM 0 HB2 ASP A 16 9.379 8.226 18.195 1.00 10.00 H new ATOM 0 HB3 ASP A 16 8.556 8.376 16.655 1.00 10.00 H new ATOM 246 N ALA A 17 5.583 8.413 16.527 1.00 10.00 N ATOM 247 CA ALA A 17 4.420 8.888 15.770 1.00 10.00 C ATOM 248 C ALA A 17 3.122 8.869 16.608 1.00 10.00 C ATOM 249 O ALA A 17 2.267 9.743 16.452 1.00 10.00 O ATOM 250 CB ALA A 17 4.281 8.060 14.486 1.00 10.00 C ATOM 0 H ALA A 17 6.013 7.579 16.127 1.00 10.00 H new ATOM 0 HA ALA A 17 4.584 9.933 15.506 1.00 10.00 H new ATOM 0 HB1 ALA A 17 3.418 8.409 13.920 1.00 10.00 H new ATOM 0 HB2 ALA A 17 5.181 8.172 13.882 1.00 10.00 H new ATOM 0 HB3 ALA A 17 4.145 7.010 14.743 1.00 10.00 H new ATOM 256 N LEU A 18 2.973 7.895 17.517 1.00 10.00 N ATOM 257 CA LEU A 18 1.871 7.797 18.466 1.00 10.00 C ATOM 258 C LEU A 18 2.078 8.805 19.623 1.00 10.00 C ATOM 259 O LEU A 18 1.147 9.518 19.996 1.00 10.00 O ATOM 260 CB LEU A 18 1.797 6.311 18.888 1.00 10.00 C ATOM 261 CG LEU A 18 1.096 6.021 20.217 1.00 10.00 C ATOM 262 CD1 LEU A 18 -0.380 6.419 20.219 1.00 10.00 C ATOM 263 CD2 LEU A 18 1.172 4.528 20.536 1.00 10.00 C ATOM 0 H LEU A 18 3.643 7.131 17.609 1.00 10.00 H new ATOM 0 HA LEU A 18 0.906 8.075 18.043 1.00 10.00 H new ATOM 0 HB2 LEU A 18 1.284 5.757 18.102 1.00 10.00 H new ATOM 0 HB3 LEU A 18 2.813 5.919 18.944 1.00 10.00 H new ATOM 0 HG LEU A 18 1.616 6.620 20.965 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -0.818 6.187 21.190 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -0.469 7.488 20.027 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -0.907 5.866 19.442 1.00 10.00 H new ATOM 0 HD21 LEU A 18 0.670 4.332 21.484 1.00 10.00 H new ATOM 0 HD22 LEU A 18 0.684 3.961 19.743 1.00 10.00 H new ATOM 0 HD23 LEU A 18 2.216 4.224 20.609 1.00 10.00 H new ATOM 275 N LYS A 19 3.296 8.893 20.182 1.00 10.00 N ATOM 276 CA LYS A 19 3.693 9.763 21.297 1.00 10.00 C ATOM 277 C LYS A 19 3.390 11.257 21.114 1.00 10.00 C ATOM 278 O LYS A 19 3.105 11.934 22.101 1.00 10.00 O ATOM 279 CB LYS A 19 5.192 9.515 21.550 1.00 10.00 C ATOM 280 CG LYS A 19 5.608 9.616 23.018 1.00 10.00 C ATOM 281 CD LYS A 19 6.162 10.990 23.423 1.00 10.00 C ATOM 282 CE LYS A 19 6.487 11.075 24.921 1.00 10.00 C ATOM 283 NZ LYS A 19 7.575 10.145 25.331 1.00 10.00 N ATOM 0 H LYS A 19 4.074 8.325 19.847 1.00 10.00 H new ATOM 0 HA LYS A 19 3.082 9.497 22.160 1.00 10.00 H new ATOM 0 HB2 LYS A 19 5.452 8.524 21.178 1.00 10.00 H new ATOM 0 HB3 LYS A 19 5.770 10.235 20.970 1.00 10.00 H new ATOM 0 HG2 LYS A 19 4.747 9.385 23.645 1.00 10.00 H new ATOM 0 HG3 LYS A 19 6.364 8.858 23.223 1.00 10.00 H new ATOM 0 HD2 LYS A 19 7.063 11.199 22.847 1.00 10.00 H new ATOM 0 HD3 LYS A 19 5.435 11.761 23.168 1.00 10.00 H new ATOM 0 HE2 LYS A 19 6.777 12.096 25.167 1.00 10.00 H new ATOM 0 HE3 LYS A 19 5.588 10.851 25.496 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 8.017 10.492 26.206 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 7.178 9.198 25.496 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 8.290 10.094 24.578 1.00 10.00 H new ATOM 297 N THR A 20 3.437 11.784 19.886 1.00 10.00 N ATOM 298 CA THR A 20 3.137 13.205 19.605 1.00 10.00 C ATOM 299 C THR A 20 1.660 13.579 19.803 1.00 10.00 C ATOM 300 O THR A 20 1.355 14.760 19.989 1.00 10.00 O ATOM 301 CB THR A 20 3.565 13.627 18.190 1.00 10.00 C ATOM 302 OG1 THR A 20 3.022 12.753 17.226 1.00 10.00 O ATOM 303 CG2 THR A 20 5.086 13.637 18.032 1.00 10.00 C ATOM 0 H THR A 20 3.683 11.245 19.056 1.00 10.00 H new ATOM 0 HA THR A 20 3.726 13.748 20.343 1.00 10.00 H new ATOM 0 HB THR A 20 3.188 14.638 18.038 1.00 10.00 H new ATOM 0 HG1 THR A 20 3.303 13.037 16.331 1.00 10.00 H new ATOM 0 HG21 THR A 20 5.344 13.941 17.018 1.00 10.00 H new ATOM 0 HG22 THR A 20 5.521 14.339 18.743 1.00 10.00 H new ATOM 0 HG23 THR A 20 5.478 12.638 18.223 1.00 10.00 H new ATOM 311 N LEU A 21 0.737 12.608 19.801 1.00 10.00 N ATOM 312 CA LEU A 21 -0.689 12.835 20.048 1.00 10.00 C ATOM 313 C LEU A 21 -0.942 13.162 21.541 1.00 10.00 C ATOM 314 O LEU A 21 -0.202 12.662 22.397 1.00 10.00 O ATOM 315 CB LEU A 21 -1.476 11.573 19.646 1.00 10.00 C ATOM 316 CG LEU A 21 -1.331 11.137 18.174 1.00 10.00 C ATOM 317 CD1 LEU A 21 -2.136 9.858 17.939 1.00 10.00 C ATOM 318 CD2 LEU A 21 -1.835 12.204 17.198 1.00 10.00 C ATOM 0 H LEU A 21 0.965 11.630 19.625 1.00 10.00 H new ATOM 0 HA LEU A 21 -1.022 13.685 19.453 1.00 10.00 H new ATOM 0 HB2 LEU A 21 -1.156 10.749 20.283 1.00 10.00 H new ATOM 0 HB3 LEU A 21 -2.532 11.744 19.853 1.00 10.00 H new ATOM 0 HG LEU A 21 -0.269 10.977 17.991 1.00 10.00 H new ATOM 0 HD11 LEU A 21 -2.034 9.550 16.899 1.00 10.00 H new ATOM 0 HD12 LEU A 21 -1.762 9.068 18.590 1.00 10.00 H new ATOM 0 HD13 LEU A 21 -3.187 10.044 18.161 1.00 10.00 H new ATOM 0 HD21 LEU A 21 -1.711 11.849 16.175 1.00 10.00 H new ATOM 0 HD22 LEU A 21 -2.890 12.402 17.388 1.00 10.00 H new ATOM 0 HD23 LEU A 21 -1.263 13.122 17.335 1.00 10.00 H new ATOM 330 N PRO A 22 -1.968 13.970 21.887 1.00 10.00 N ATOM 331 CA PRO A 22 -2.295 14.291 23.281 1.00 10.00 C ATOM 332 C PRO A 22 -2.495 13.031 24.138 1.00 10.00 C ATOM 333 O PRO A 22 -3.158 12.082 23.711 1.00 10.00 O ATOM 334 CB PRO A 22 -3.576 15.133 23.231 1.00 10.00 C ATOM 335 CG PRO A 22 -3.575 15.718 21.821 1.00 10.00 C ATOM 336 CD PRO A 22 -2.904 14.629 20.987 1.00 10.00 C ATOM 0 HA PRO A 22 -1.474 14.832 23.751 1.00 10.00 H new ATOM 0 HB2 PRO A 22 -4.462 14.524 23.410 1.00 10.00 H new ATOM 0 HB3 PRO A 22 -3.569 15.916 23.989 1.00 10.00 H new ATOM 0 HG2 PRO A 22 -4.586 15.926 21.472 1.00 10.00 H new ATOM 0 HG3 PRO A 22 -3.023 16.657 21.776 1.00 10.00 H new ATOM 0 HD2 PRO A 22 -3.639 13.923 20.599 1.00 10.00 H new ATOM 0 HD3 PRO A 22 -2.387 15.056 20.127 1.00 10.00 H new ATOM 344 N ASP A 23 -1.944 13.015 25.355 1.00 10.00 N ATOM 345 CA ASP A 23 -2.049 11.861 26.262 1.00 10.00 C ATOM 346 C ASP A 23 -3.503 11.464 26.554 1.00 10.00 C ATOM 347 O ASP A 23 -3.839 10.283 26.557 1.00 10.00 O ATOM 348 CB ASP A 23 -1.317 12.166 27.571 1.00 10.00 C ATOM 349 CG ASP A 23 -1.260 10.928 28.481 1.00 10.00 C ATOM 350 OD1 ASP A 23 -0.733 9.876 28.046 1.00 10.00 O ATOM 351 OD2 ASP A 23 -1.752 10.995 29.632 1.00 10.00 O ATOM 0 H ASP A 23 -1.414 13.796 25.741 1.00 10.00 H new ATOM 0 HA ASP A 23 -1.584 11.013 25.760 1.00 10.00 H new ATOM 0 HB2 ASP A 23 -0.305 12.507 27.353 1.00 10.00 H new ATOM 0 HB3 ASP A 23 -1.822 12.980 28.092 1.00 10.00 H new ATOM 356 N GLU A 24 -4.374 12.455 26.762 1.00 10.00 N ATOM 357 CA GLU A 24 -5.809 12.244 27.006 1.00 10.00 C ATOM 358 C GLU A 24 -6.510 11.555 25.818 1.00 10.00 C ATOM 359 O GLU A 24 -7.344 10.672 26.023 1.00 10.00 O ATOM 360 CB GLU A 24 -6.469 13.593 27.340 1.00 10.00 C ATOM 361 CG GLU A 24 -7.939 13.447 27.757 1.00 10.00 C ATOM 362 CD GLU A 24 -8.508 14.788 28.261 1.00 10.00 C ATOM 363 OE1 GLU A 24 -8.997 15.598 27.436 1.00 10.00 O ATOM 364 OE2 GLU A 24 -8.481 15.041 29.491 1.00 10.00 O ATOM 0 H GLU A 24 -4.103 13.438 26.766 1.00 10.00 H new ATOM 0 HA GLU A 24 -5.918 11.568 27.854 1.00 10.00 H new ATOM 0 HB2 GLU A 24 -5.914 14.075 28.145 1.00 10.00 H new ATOM 0 HB3 GLU A 24 -6.405 14.249 26.472 1.00 10.00 H new ATOM 0 HG2 GLU A 24 -8.527 13.094 26.910 1.00 10.00 H new ATOM 0 HG3 GLU A 24 -8.025 12.694 28.541 1.00 10.00 H new ATOM 371 N GLU A 25 -6.149 11.903 24.577 1.00 10.00 N ATOM 372 CA GLU A 25 -6.704 11.270 23.371 1.00 10.00 C ATOM 373 C GLU A 25 -6.244 9.808 23.268 1.00 10.00 C ATOM 374 O GLU A 25 -7.067 8.919 23.042 1.00 10.00 O ATOM 375 CB GLU A 25 -6.294 12.041 22.103 1.00 10.00 C ATOM 376 CG GLU A 25 -6.923 13.437 21.989 1.00 10.00 C ATOM 377 CD GLU A 25 -8.445 13.373 21.750 1.00 10.00 C ATOM 378 OE1 GLU A 25 -8.872 13.064 20.611 1.00 10.00 O ATOM 379 OE2 GLU A 25 -9.227 13.651 22.691 1.00 10.00 O ATOM 0 H GLU A 25 -5.463 12.632 24.379 1.00 10.00 H new ATOM 0 HA GLU A 25 -7.791 11.294 23.452 1.00 10.00 H new ATOM 0 HB2 GLU A 25 -5.209 12.140 22.086 1.00 10.00 H new ATOM 0 HB3 GLU A 25 -6.574 11.455 21.228 1.00 10.00 H new ATOM 0 HG2 GLU A 25 -6.724 13.999 22.901 1.00 10.00 H new ATOM 0 HG3 GLU A 25 -6.451 13.980 21.170 1.00 10.00 H new ATOM 386 N VAL A 26 -4.950 9.542 23.489 1.00 10.00 N ATOM 387 CA VAL A 26 -4.376 8.184 23.488 1.00 10.00 C ATOM 388 C VAL A 26 -5.028 7.318 24.574 1.00 10.00 C ATOM 389 O VAL A 26 -5.464 6.198 24.305 1.00 10.00 O ATOM 390 CB VAL A 26 -2.843 8.256 23.665 1.00 10.00 C ATOM 391 CG1 VAL A 26 -2.187 6.884 23.871 1.00 10.00 C ATOM 392 CG2 VAL A 26 -2.197 8.898 22.428 1.00 10.00 C ATOM 0 H VAL A 26 -4.261 10.271 23.676 1.00 10.00 H new ATOM 0 HA VAL A 26 -4.584 7.713 22.527 1.00 10.00 H new ATOM 0 HB VAL A 26 -2.678 8.853 24.562 1.00 10.00 H new ATOM 0 HG11 VAL A 26 -1.111 7.009 23.988 1.00 10.00 H new ATOM 0 HG12 VAL A 26 -2.597 6.415 24.765 1.00 10.00 H new ATOM 0 HG13 VAL A 26 -2.386 6.252 23.006 1.00 10.00 H new ATOM 0 HG21 VAL A 26 -1.116 8.944 22.564 1.00 10.00 H new ATOM 0 HG22 VAL A 26 -2.427 8.300 21.546 1.00 10.00 H new ATOM 0 HG23 VAL A 26 -2.589 9.906 22.295 1.00 10.00 H new ATOM 402 N ASP A 27 -5.138 7.837 25.799 1.00 10.00 N ATOM 403 CA ASP A 27 -5.748 7.128 26.928 1.00 10.00 C ATOM 404 C ASP A 27 -7.244 6.836 26.715 1.00 10.00 C ATOM 405 O ASP A 27 -7.726 5.780 27.126 1.00 10.00 O ATOM 406 CB ASP A 27 -5.519 7.925 28.220 1.00 10.00 C ATOM 407 CG ASP A 27 -5.481 7.002 29.444 1.00 10.00 C ATOM 408 OD1 ASP A 27 -4.414 6.376 29.660 1.00 10.00 O ATOM 409 OD2 ASP A 27 -6.481 6.929 30.197 1.00 10.00 O ATOM 0 H ASP A 27 -4.803 8.770 26.038 1.00 10.00 H new ATOM 0 HA ASP A 27 -5.262 6.156 27.008 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -4.582 8.477 28.148 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -6.314 8.661 28.341 1.00 10.00 H new ATOM 414 N SER A 28 -7.985 7.733 26.046 1.00 10.00 N ATOM 415 CA SER A 28 -9.417 7.536 25.765 1.00 10.00 C ATOM 416 C SER A 28 -9.695 6.285 24.918 1.00 10.00 C ATOM 417 O SER A 28 -10.688 5.595 25.155 1.00 10.00 O ATOM 418 CB SER A 28 -10.052 8.782 25.128 1.00 10.00 C ATOM 419 OG SER A 28 -9.744 8.929 23.751 1.00 10.00 O ATOM 0 H SER A 28 -7.611 8.611 25.686 1.00 10.00 H new ATOM 0 HA SER A 28 -9.890 7.373 26.734 1.00 10.00 H new ATOM 0 HB2 SER A 28 -11.134 8.731 25.247 1.00 10.00 H new ATOM 0 HB3 SER A 28 -9.714 9.668 25.665 1.00 10.00 H new ATOM 0 HG SER A 28 -8.772 8.911 23.630 1.00 10.00 H new ATOM 425 N ILE A 29 -8.810 5.950 23.967 1.00 10.00 N ATOM 426 CA ILE A 29 -8.928 4.743 23.139 1.00 10.00 C ATOM 427 C ILE A 29 -8.699 3.497 24.006 1.00 10.00 C ATOM 428 O ILE A 29 -9.468 2.539 23.941 1.00 10.00 O ATOM 429 CB ILE A 29 -7.970 4.777 21.924 1.00 10.00 C ATOM 430 CG1 ILE A 29 -8.169 6.053 21.071 1.00 10.00 C ATOM 431 CG2 ILE A 29 -8.221 3.525 21.059 1.00 10.00 C ATOM 432 CD1 ILE A 29 -7.095 6.261 19.994 1.00 10.00 C ATOM 0 H ILE A 29 -7.988 6.513 23.751 1.00 10.00 H new ATOM 0 HA ILE A 29 -9.938 4.705 22.730 1.00 10.00 H new ATOM 0 HB ILE A 29 -6.944 4.787 22.292 1.00 10.00 H new ATOM 0 HG12 ILE A 29 -9.146 6.007 20.590 1.00 10.00 H new ATOM 0 HG13 ILE A 29 -8.179 6.920 21.731 1.00 10.00 H new ATOM 0 HG21 ILE A 29 -7.552 3.537 20.199 1.00 10.00 H new ATOM 0 HG22 ILE A 29 -8.034 2.630 21.652 1.00 10.00 H new ATOM 0 HG23 ILE A 29 -9.255 3.522 20.714 1.00 10.00 H new ATOM 0 HD11 ILE A 29 -7.307 7.176 19.441 1.00 10.00 H new ATOM 0 HD12 ILE A 29 -6.116 6.341 20.467 1.00 10.00 H new ATOM 0 HD13 ILE A 29 -7.098 5.414 19.308 1.00 10.00 H new ATOM 444 N LEU A 30 -7.684 3.512 24.877 1.00 10.00 N ATOM 445 CA LEU A 30 -7.407 2.409 25.807 1.00 10.00 C ATOM 446 C LEU A 30 -8.578 2.180 26.784 1.00 10.00 C ATOM 447 O LEU A 30 -8.876 1.040 27.136 1.00 10.00 O ATOM 448 CB LEU A 30 -6.092 2.679 26.559 1.00 10.00 C ATOM 449 CG LEU A 30 -4.852 2.805 25.654 1.00 10.00 C ATOM 450 CD1 LEU A 30 -3.654 3.215 26.507 1.00 10.00 C ATOM 451 CD2 LEU A 30 -4.526 1.496 24.930 1.00 10.00 C ATOM 0 H LEU A 30 -7.030 4.290 24.958 1.00 10.00 H new ATOM 0 HA LEU A 30 -7.297 1.491 25.230 1.00 10.00 H new ATOM 0 HB2 LEU A 30 -6.200 3.598 27.135 1.00 10.00 H new ATOM 0 HB3 LEU A 30 -5.924 1.873 27.273 1.00 10.00 H new ATOM 0 HG LEU A 30 -5.069 3.557 24.896 1.00 10.00 H new ATOM 0 HD11 LEU A 30 -2.771 3.307 25.874 1.00 10.00 H new ATOM 0 HD12 LEU A 30 -3.859 4.173 26.985 1.00 10.00 H new ATOM 0 HD13 LEU A 30 -3.476 2.459 27.271 1.00 10.00 H new ATOM 0 HD21 LEU A 30 -3.644 1.636 24.305 1.00 10.00 H new ATOM 0 HD22 LEU A 30 -4.330 0.714 25.663 1.00 10.00 H new ATOM 0 HD23 LEU A 30 -5.371 1.205 24.306 1.00 10.00 H new ATOM 463 N ALA A 31 -9.275 3.249 27.178 1.00 10.00 N ATOM 464 CA ALA A 31 -10.454 3.209 28.045 1.00 10.00 C ATOM 465 C ALA A 31 -11.755 2.753 27.334 1.00 10.00 C ATOM 466 O ALA A 31 -12.784 2.599 27.997 1.00 10.00 O ATOM 467 CB ALA A 31 -10.629 4.606 28.654 1.00 10.00 C ATOM 0 H ALA A 31 -9.026 4.196 26.893 1.00 10.00 H new ATOM 0 HA ALA A 31 -10.281 2.454 28.812 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -11.501 4.611 29.307 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -9.742 4.865 29.231 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -10.769 5.336 27.856 1.00 10.00 H new ATOM 473 N GLU A 32 -11.741 2.551 26.008 1.00 10.00 N ATOM 474 CA GLU A 32 -12.925 2.183 25.206 1.00 10.00 C ATOM 475 C GLU A 32 -12.740 0.916 24.339 1.00 10.00 C ATOM 476 O GLU A 32 -13.706 0.187 24.105 1.00 10.00 O ATOM 477 CB GLU A 32 -13.321 3.409 24.362 1.00 10.00 C ATOM 478 CG GLU A 32 -14.707 3.281 23.719 1.00 10.00 C ATOM 479 CD GLU A 32 -15.151 4.614 23.082 1.00 10.00 C ATOM 480 OE1 GLU A 32 -15.796 5.438 23.777 1.00 10.00 O ATOM 481 OE2 GLU A 32 -14.877 4.846 21.879 1.00 10.00 O ATOM 0 H GLU A 32 -10.892 2.640 25.449 1.00 10.00 H new ATOM 0 HA GLU A 32 -13.729 1.910 25.890 1.00 10.00 H new ATOM 0 HB2 GLU A 32 -13.302 4.297 24.993 1.00 10.00 H new ATOM 0 HB3 GLU A 32 -12.577 3.558 23.579 1.00 10.00 H new ATOM 0 HG2 GLU A 32 -14.687 2.500 22.959 1.00 10.00 H new ATOM 0 HG3 GLU A 32 -15.433 2.975 24.472 1.00 10.00 H new ATOM 488 N ASP A 33 -11.516 0.621 23.888 1.00 10.00 N ATOM 489 CA ASP A 33 -11.158 -0.539 23.055 1.00 10.00 C ATOM 490 C ASP A 33 -9.979 -1.369 23.611 1.00 10.00 C ATOM 491 O ASP A 33 -9.823 -2.532 23.234 1.00 10.00 O ATOM 492 CB ASP A 33 -10.819 -0.044 21.640 1.00 10.00 C ATOM 493 CG ASP A 33 -12.070 0.354 20.840 1.00 10.00 C ATOM 494 OD1 ASP A 33 -12.838 -0.550 20.429 1.00 10.00 O ATOM 495 OD2 ASP A 33 -12.272 1.565 20.580 1.00 10.00 O ATOM 0 H ASP A 33 -10.710 1.209 24.101 1.00 10.00 H new ATOM 0 HA ASP A 33 -12.020 -1.206 23.049 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -10.148 0.812 21.709 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -10.282 -0.827 21.104 1.00 10.00 H new ATOM 500 N GLY A 34 -9.156 -0.812 24.510 1.00 10.00 N ATOM 501 CA GLY A 34 -8.017 -1.504 25.141 1.00 10.00 C ATOM 502 C GLY A 34 -6.742 -1.611 24.290 1.00 10.00 C ATOM 503 O GLY A 34 -5.712 -2.071 24.784 1.00 10.00 O ATOM 0 H GLY A 34 -9.263 0.151 24.827 1.00 10.00 H new ATOM 0 HA2 GLY A 34 -7.770 -0.986 26.067 1.00 10.00 H new ATOM 0 HA3 GLY A 34 -8.334 -2.511 25.414 1.00 10.00 H new ATOM 507 N GLU A 35 -6.779 -1.185 23.027 1.00 10.00 N ATOM 508 CA GLU A 35 -5.643 -1.220 22.096 1.00 10.00 C ATOM 509 C GLU A 35 -5.752 -0.148 20.999 1.00 10.00 C ATOM 510 O GLU A 35 -6.829 0.387 20.725 1.00 10.00 O ATOM 511 CB GLU A 35 -5.494 -2.620 21.464 1.00 10.00 C ATOM 512 CG GLU A 35 -6.733 -3.094 20.687 1.00 10.00 C ATOM 513 CD GLU A 35 -6.519 -4.508 20.115 1.00 10.00 C ATOM 514 OE1 GLU A 35 -6.791 -5.506 20.827 1.00 10.00 O ATOM 515 OE2 GLU A 35 -6.092 -4.633 18.941 1.00 10.00 O ATOM 0 H GLU A 35 -7.623 -0.794 22.608 1.00 10.00 H new ATOM 0 HA GLU A 35 -4.750 -0.998 22.680 1.00 10.00 H new ATOM 0 HB2 GLU A 35 -4.637 -2.613 20.791 1.00 10.00 H new ATOM 0 HB3 GLU A 35 -5.275 -3.341 22.252 1.00 10.00 H new ATOM 0 HG2 GLU A 35 -7.602 -3.092 21.345 1.00 10.00 H new ATOM 0 HG3 GLU A 35 -6.946 -2.398 19.876 1.00 10.00 H new ATOM 522 N ILE A 36 -4.615 0.148 20.369 1.00 10.00 N ATOM 523 CA ILE A 36 -4.420 1.136 19.304 1.00 10.00 C ATOM 524 C ILE A 36 -3.672 0.475 18.138 1.00 10.00 C ATOM 525 O ILE A 36 -2.697 -0.250 18.338 1.00 10.00 O ATOM 526 CB ILE A 36 -3.648 2.355 19.871 1.00 10.00 C ATOM 527 CG1 ILE A 36 -4.547 3.151 20.845 1.00 10.00 C ATOM 528 CG2 ILE A 36 -3.128 3.287 18.759 1.00 10.00 C ATOM 529 CD1 ILE A 36 -3.786 4.165 21.701 1.00 10.00 C ATOM 0 H ILE A 36 -3.745 -0.329 20.605 1.00 10.00 H new ATOM 0 HA ILE A 36 -5.379 1.494 18.930 1.00 10.00 H new ATOM 0 HB ILE A 36 -2.781 1.966 20.405 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -5.312 3.675 20.272 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -5.064 2.451 21.501 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.594 4.125 19.207 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -2.452 2.734 18.107 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -3.969 3.662 18.176 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -4.484 4.683 22.358 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -3.039 3.646 22.302 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -3.291 4.889 21.054 1.00 10.00 H new ATOM 541 N ASP A 37 -4.120 0.752 16.914 1.00 10.00 N ATOM 542 CA ASP A 37 -3.526 0.279 15.659 1.00 10.00 C ATOM 543 C ASP A 37 -2.951 1.478 14.886 1.00 10.00 C ATOM 544 O ASP A 37 -3.621 2.504 14.730 1.00 10.00 O ATOM 545 CB ASP A 37 -4.601 -0.455 14.843 1.00 10.00 C ATOM 546 CG ASP A 37 -4.150 -0.754 13.403 1.00 10.00 C ATOM 547 OD1 ASP A 37 -3.076 -1.368 13.212 1.00 10.00 O ATOM 548 OD2 ASP A 37 -4.870 -0.369 12.451 1.00 10.00 O ATOM 0 H ASP A 37 -4.942 1.337 16.761 1.00 10.00 H new ATOM 0 HA ASP A 37 -2.711 -0.417 15.858 1.00 10.00 H new ATOM 0 HB2 ASP A 37 -4.855 -1.390 15.342 1.00 10.00 H new ATOM 0 HB3 ASP A 37 -5.508 0.149 14.818 1.00 10.00 H new ATOM 553 N MET A 38 -1.714 1.348 14.403 1.00 10.00 N ATOM 554 CA MET A 38 -0.986 2.384 13.658 1.00 10.00 C ATOM 555 C MET A 38 -0.275 1.793 12.439 1.00 10.00 C ATOM 556 O MET A 38 0.182 0.649 12.461 1.00 10.00 O ATOM 557 CB MET A 38 0.065 3.044 14.570 1.00 10.00 C ATOM 558 CG MET A 38 -0.530 3.965 15.641 1.00 10.00 C ATOM 559 SD MET A 38 -1.287 5.479 14.985 1.00 10.00 S ATOM 560 CE MET A 38 -1.798 6.265 16.536 1.00 10.00 C ATOM 0 H MET A 38 -1.172 0.492 14.522 1.00 10.00 H new ATOM 0 HA MET A 38 -1.713 3.123 13.321 1.00 10.00 H new ATOM 0 HB2 MET A 38 0.648 2.264 15.059 1.00 10.00 H new ATOM 0 HB3 MET A 38 0.756 3.619 13.954 1.00 10.00 H new ATOM 0 HG2 MET A 38 -1.281 3.411 16.204 1.00 10.00 H new ATOM 0 HG3 MET A 38 0.256 4.241 16.344 1.00 10.00 H new ATOM 0 HE1 MET A 38 -2.285 7.215 16.319 1.00 10.00 H new ATOM 0 HE2 MET A 38 -2.494 5.612 17.063 1.00 10.00 H new ATOM 0 HE3 MET A 38 -0.922 6.441 17.161 1.00 10.00 H new ATOM 570 N HIS A 39 -0.141 2.599 11.385 1.00 10.00 N ATOM 571 CA HIS A 39 0.562 2.232 10.156 1.00 10.00 C ATOM 572 C HIS A 39 2.024 2.717 10.191 1.00 10.00 C ATOM 573 O HIS A 39 2.322 3.847 10.593 1.00 10.00 O ATOM 574 CB HIS A 39 -0.206 2.769 8.935 1.00 10.00 C ATOM 575 CG HIS A 39 -0.604 4.229 8.984 1.00 10.00 C ATOM 576 ND1 HIS A 39 0.155 5.280 9.449 1.00 10.00 N ATOM 577 CD2 HIS A 39 -1.797 4.755 8.566 1.00 10.00 C ATOM 578 CE1 HIS A 39 -0.558 6.410 9.319 1.00 10.00 C ATOM 579 NE2 HIS A 39 -1.763 6.141 8.782 1.00 10.00 N ATOM 0 H HIS A 39 -0.526 3.543 11.362 1.00 10.00 H new ATOM 0 HA HIS A 39 0.598 1.146 10.073 1.00 10.00 H new ATOM 0 HB2 HIS A 39 0.407 2.611 8.048 1.00 10.00 H new ATOM 0 HB3 HIS A 39 -1.109 2.172 8.809 1.00 10.00 H new ATOM 0 HD1 HIS A 39 1.099 5.211 9.828 1.00 10.00 H new ATOM 0 HD2 HIS A 39 -2.621 4.200 8.143 1.00 10.00 H new ATOM 0 HE1 HIS A 39 -0.214 7.393 9.604 1.00 10.00 H new ATOM 587 N CYS A 40 2.933 1.858 9.737 1.00 10.00 N ATOM 588 CA CYS A 40 4.363 2.106 9.622 1.00 10.00 C ATOM 589 C CYS A 40 4.629 2.985 8.386 1.00 10.00 C ATOM 590 O CYS A 40 4.778 2.483 7.272 1.00 10.00 O ATOM 591 CB CYS A 40 5.057 0.738 9.542 1.00 10.00 C ATOM 592 SG CYS A 40 6.858 0.904 9.449 1.00 10.00 S ATOM 0 H CYS A 40 2.676 0.922 9.424 1.00 10.00 H new ATOM 0 HA CYS A 40 4.759 2.648 10.481 1.00 10.00 H new ATOM 0 HB2 CYS A 40 4.791 0.144 10.416 1.00 10.00 H new ATOM 0 HB3 CYS A 40 4.696 0.197 8.667 1.00 10.00 H new ATOM 0 HG CYS A 40 7.400 -0.276 9.385 1.00 10.00 H new ATOM 597 N ASP A 41 4.664 4.308 8.557 1.00 10.00 N ATOM 598 CA ASP A 41 4.921 5.254 7.455 1.00 10.00 C ATOM 599 C ASP A 41 6.305 5.043 6.793 1.00 10.00 C ATOM 600 O ASP A 41 6.536 5.441 5.649 1.00 10.00 O ATOM 601 CB ASP A 41 4.775 6.685 7.993 1.00 10.00 C ATOM 602 CG ASP A 41 4.839 7.742 6.876 1.00 10.00 C ATOM 603 OD1 ASP A 41 3.920 7.777 6.022 1.00 10.00 O ATOM 604 OD2 ASP A 41 5.786 8.565 6.868 1.00 10.00 O ATOM 0 H ASP A 41 4.516 4.759 9.460 1.00 10.00 H new ATOM 0 HA ASP A 41 4.188 5.073 6.669 1.00 10.00 H new ATOM 0 HB2 ASP A 41 3.826 6.776 8.522 1.00 10.00 H new ATOM 0 HB3 ASP A 41 5.564 6.879 8.719 1.00 10.00 H new ATOM 609 N TYR A 42 7.221 4.394 7.518 1.00 10.00 N ATOM 610 CA TYR A 42 8.590 4.077 7.117 1.00 10.00 C ATOM 611 C TYR A 42 8.702 2.925 6.099 1.00 10.00 C ATOM 612 O TYR A 42 9.518 3.010 5.175 1.00 10.00 O ATOM 613 CB TYR A 42 9.363 3.705 8.391 1.00 10.00 C ATOM 614 CG TYR A 42 9.322 4.772 9.474 1.00 10.00 C ATOM 615 CD1 TYR A 42 10.211 5.864 9.425 1.00 10.00 C ATOM 616 CD2 TYR A 42 8.356 4.697 10.499 1.00 10.00 C ATOM 617 CE1 TYR A 42 10.137 6.878 10.400 1.00 10.00 C ATOM 618 CE2 TYR A 42 8.266 5.720 11.463 1.00 10.00 C ATOM 619 CZ TYR A 42 9.164 6.810 11.422 1.00 10.00 C ATOM 620 OH TYR A 42 9.111 7.785 12.370 1.00 10.00 O ATOM 0 H TYR A 42 7.011 4.056 8.457 1.00 10.00 H new ATOM 0 HA TYR A 42 8.999 4.953 6.614 1.00 10.00 H new ATOM 0 HB2 TYR A 42 8.955 2.778 8.793 1.00 10.00 H new ATOM 0 HB3 TYR A 42 10.402 3.508 8.128 1.00 10.00 H new ATOM 0 HD1 TYR A 42 10.950 5.924 8.639 1.00 10.00 H new ATOM 0 HD2 TYR A 42 7.684 3.853 10.545 1.00 10.00 H new ATOM 0 HE1 TYR A 42 10.826 7.709 10.366 1.00 10.00 H new ATOM 0 HE2 TYR A 42 7.511 5.671 12.233 1.00 10.00 H new ATOM 0 HH TYR A 42 8.811 7.399 13.220 1.00 10.00 H new ATOM 630 N CYS A 43 7.911 1.858 6.280 1.00 10.00 N ATOM 631 CA CYS A 43 7.966 0.621 5.479 1.00 10.00 C ATOM 632 C CYS A 43 6.646 0.205 4.785 1.00 10.00 C ATOM 633 O CYS A 43 6.673 -0.605 3.854 1.00 10.00 O ATOM 634 CB CYS A 43 8.421 -0.528 6.401 1.00 10.00 C ATOM 635 SG CYS A 43 9.875 -0.114 7.416 1.00 10.00 S ATOM 0 H CYS A 43 7.195 1.828 7.006 1.00 10.00 H new ATOM 0 HA CYS A 43 8.663 0.826 4.667 1.00 10.00 H new ATOM 0 HB2 CYS A 43 7.596 -0.804 7.058 1.00 10.00 H new ATOM 0 HB3 CYS A 43 8.650 -1.403 5.792 1.00 10.00 H new ATOM 0 HG CYS A 43 10.188 -1.132 8.161 1.00 10.00 H new ATOM 640 N GLY A 44 5.496 0.717 5.234 1.00 10.00 N ATOM 641 CA GLY A 44 4.154 0.393 4.719 1.00 10.00 C ATOM 642 C GLY A 44 3.405 -0.675 5.540 1.00 10.00 C ATOM 643 O GLY A 44 2.275 -1.037 5.205 1.00 10.00 O ATOM 0 H GLY A 44 5.469 1.395 5.995 1.00 10.00 H new ATOM 0 HA2 GLY A 44 3.556 1.304 4.696 1.00 10.00 H new ATOM 0 HA3 GLY A 44 4.246 0.046 3.690 1.00 10.00 H new ATOM 647 N ASN A 45 4.033 -1.187 6.604 1.00 10.00 N ATOM 648 CA ASN A 45 3.514 -2.203 7.527 1.00 10.00 C ATOM 649 C ASN A 45 2.525 -1.617 8.578 1.00 10.00 C ATOM 650 O ASN A 45 2.048 -0.490 8.439 1.00 10.00 O ATOM 651 CB ASN A 45 4.752 -2.871 8.170 1.00 10.00 C ATOM 652 CG ASN A 45 4.431 -4.181 8.869 1.00 10.00 C ATOM 653 OD1 ASN A 45 3.490 -4.878 8.527 1.00 10.00 O ATOM 654 ND2 ASN A 45 5.168 -4.534 9.888 1.00 10.00 N ATOM 0 H ASN A 45 4.973 -0.885 6.859 1.00 10.00 H new ATOM 0 HA ASN A 45 2.913 -2.940 6.993 1.00 10.00 H new ATOM 0 HB2 ASN A 45 5.500 -3.052 7.399 1.00 10.00 H new ATOM 0 HB3 ASN A 45 5.196 -2.182 8.889 1.00 10.00 H new ATOM 0 HD21 ASN A 45 4.957 -5.392 10.397 1.00 10.00 H new ATOM 0 HD22 ASN A 45 5.955 -3.952 10.174 1.00 10.00 H new ATOM 661 N HIS A 46 2.224 -2.360 9.648 1.00 10.00 N ATOM 662 CA HIS A 46 1.364 -1.990 10.776 1.00 10.00 C ATOM 663 C HIS A 46 2.028 -2.353 12.123 1.00 10.00 C ATOM 664 O HIS A 46 2.980 -3.135 12.164 1.00 10.00 O ATOM 665 CB HIS A 46 -0.003 -2.674 10.616 1.00 10.00 C ATOM 666 CG HIS A 46 -1.032 -1.789 9.957 1.00 10.00 C ATOM 667 ND1 HIS A 46 -2.098 -1.180 10.580 1.00 10.00 N ATOM 668 CD2 HIS A 46 -1.083 -1.430 8.636 1.00 10.00 C ATOM 669 CE1 HIS A 46 -2.777 -0.473 9.663 1.00 10.00 C ATOM 670 NE2 HIS A 46 -2.196 -0.594 8.454 1.00 10.00 N ATOM 0 H HIS A 46 2.601 -3.301 9.756 1.00 10.00 H new ATOM 0 HA HIS A 46 1.217 -0.910 10.778 1.00 10.00 H new ATOM 0 HB2 HIS A 46 0.118 -3.582 10.026 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -0.368 -2.978 11.597 1.00 10.00 H new ATOM 0 HD1 HIS A 46 -2.332 -1.254 11.570 1.00 10.00 H new ATOM 0 HD2 HIS A 46 -0.388 -1.737 7.868 1.00 10.00 H new ATOM 0 HE1 HIS A 46 -3.663 0.110 9.866 1.00 10.00 H new ATOM 678 N TYR A 47 1.529 -1.785 13.224 1.00 10.00 N ATOM 679 CA TYR A 47 1.994 -1.975 14.595 1.00 10.00 C ATOM 680 C TYR A 47 0.779 -1.874 15.519 1.00 10.00 C ATOM 681 O TYR A 47 -0.109 -1.040 15.301 1.00 10.00 O ATOM 682 CB TYR A 47 2.970 -0.855 14.989 1.00 10.00 C ATOM 683 CG TYR A 47 4.443 -1.074 14.695 1.00 10.00 C ATOM 684 CD1 TYR A 47 4.977 -0.772 13.426 1.00 10.00 C ATOM 685 CD2 TYR A 47 5.303 -1.458 15.743 1.00 10.00 C ATOM 686 CE1 TYR A 47 6.370 -0.826 13.211 1.00 10.00 C ATOM 687 CE2 TYR A 47 6.692 -1.516 15.533 1.00 10.00 C ATOM 688 CZ TYR A 47 7.231 -1.194 14.270 1.00 10.00 C ATOM 689 OH TYR A 47 8.577 -1.244 14.100 1.00 10.00 O ATOM 0 H TYR A 47 0.740 -1.140 13.176 1.00 10.00 H new ATOM 0 HA TYR A 47 2.493 -2.941 14.677 1.00 10.00 H new ATOM 0 HB2 TYR A 47 2.658 0.058 14.481 1.00 10.00 H new ATOM 0 HB3 TYR A 47 2.863 -0.677 16.059 1.00 10.00 H new ATOM 0 HD1 TYR A 47 4.317 -0.498 12.616 1.00 10.00 H new ATOM 0 HD2 TYR A 47 4.894 -1.709 16.711 1.00 10.00 H new ATOM 0 HE1 TYR A 47 6.778 -0.587 12.240 1.00 10.00 H new ATOM 0 HE2 TYR A 47 7.347 -1.808 16.340 1.00 10.00 H new ATOM 0 HH TYR A 47 9.003 -1.516 14.940 1.00 10.00 H new ATOM 699 N LEU A 48 0.759 -2.692 16.569 1.00 10.00 N ATOM 700 CA LEU A 48 -0.296 -2.706 17.577 1.00 10.00 C ATOM 701 C LEU A 48 0.270 -2.265 18.940 1.00 10.00 C ATOM 702 O LEU A 48 1.396 -2.626 19.296 1.00 10.00 O ATOM 703 CB LEU A 48 -0.920 -4.113 17.666 1.00 10.00 C ATOM 704 CG LEU A 48 -1.557 -4.637 16.363 1.00 10.00 C ATOM 705 CD1 LEU A 48 -2.069 -6.063 16.572 1.00 10.00 C ATOM 706 CD2 LEU A 48 -2.735 -3.775 15.905 1.00 10.00 C ATOM 0 H LEU A 48 1.493 -3.378 16.746 1.00 10.00 H new ATOM 0 HA LEU A 48 -1.078 -2.003 17.290 1.00 10.00 H new ATOM 0 HB2 LEU A 48 -0.148 -4.815 17.981 1.00 10.00 H new ATOM 0 HB3 LEU A 48 -1.682 -4.106 18.446 1.00 10.00 H new ATOM 0 HG LEU A 48 -0.781 -4.604 15.598 1.00 10.00 H new ATOM 0 HD11 LEU A 48 -2.518 -6.428 15.648 1.00 10.00 H new ATOM 0 HD12 LEU A 48 -1.238 -6.711 16.852 1.00 10.00 H new ATOM 0 HD13 LEU A 48 -2.816 -6.069 17.365 1.00 10.00 H new ATOM 0 HD21 LEU A 48 -3.149 -4.185 14.984 1.00 10.00 H new ATOM 0 HD22 LEU A 48 -3.504 -3.769 16.678 1.00 10.00 H new ATOM 0 HD23 LEU A 48 -2.392 -2.756 15.727 1.00 10.00 H new ATOM 718 N PHE A 49 -0.505 -1.498 19.710 1.00 10.00 N ATOM 719 CA PHE A 49 -0.102 -0.965 21.018 1.00 10.00 C ATOM 720 C PHE A 49 -1.213 -1.119 22.070 1.00 10.00 C ATOM 721 O PHE A 49 -2.393 -0.922 21.782 1.00 10.00 O ATOM 722 CB PHE A 49 0.277 0.521 20.870 1.00 10.00 C ATOM 723 CG PHE A 49 1.438 0.824 19.934 1.00 10.00 C ATOM 724 CD1 PHE A 49 2.763 0.750 20.406 1.00 10.00 C ATOM 725 CD2 PHE A 49 1.198 1.217 18.602 1.00 10.00 C ATOM 726 CE1 PHE A 49 3.840 1.056 19.554 1.00 10.00 C ATOM 727 CE2 PHE A 49 2.276 1.533 17.754 1.00 10.00 C ATOM 728 CZ PHE A 49 3.597 1.450 18.228 1.00 10.00 C ATOM 0 H PHE A 49 -1.449 -1.223 19.439 1.00 10.00 H new ATOM 0 HA PHE A 49 0.757 -1.539 21.364 1.00 10.00 H new ATOM 0 HB2 PHE A 49 -0.599 1.065 20.518 1.00 10.00 H new ATOM 0 HB3 PHE A 49 0.520 0.913 21.857 1.00 10.00 H new ATOM 0 HD1 PHE A 49 2.953 0.457 21.428 1.00 10.00 H new ATOM 0 HD2 PHE A 49 0.185 1.276 18.231 1.00 10.00 H new ATOM 0 HE1 PHE A 49 4.854 0.988 19.920 1.00 10.00 H new ATOM 0 HE2 PHE A 49 2.088 1.840 16.736 1.00 10.00 H new ATOM 0 HZ PHE A 49 4.423 1.689 17.574 1.00 10.00 H new ATOM 738 N ASN A 50 -0.822 -1.436 23.305 1.00 10.00 N ATOM 739 CA ASN A 50 -1.683 -1.561 24.489 1.00 10.00 C ATOM 740 C ASN A 50 -1.137 -0.681 25.625 1.00 10.00 C ATOM 741 O ASN A 50 -0.031 -0.145 25.543 1.00 10.00 O ATOM 742 CB ASN A 50 -1.804 -3.056 24.858 1.00 10.00 C ATOM 743 CG ASN A 50 -2.394 -3.362 26.226 1.00 10.00 C ATOM 744 OD1 ASN A 50 -1.682 -3.619 27.185 1.00 10.00 O ATOM 745 ND2 ASN A 50 -3.690 -3.255 26.399 1.00 10.00 N ATOM 0 H ASN A 50 0.157 -1.623 23.521 1.00 10.00 H new ATOM 0 HA ASN A 50 -2.691 -1.198 24.288 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -2.417 -3.547 24.102 1.00 10.00 H new ATOM 0 HB3 ASN A 50 -0.812 -3.504 24.804 1.00 10.00 H new ATOM 0 HD21 ASN A 50 -4.093 -3.386 27.327 1.00 10.00 H new ATOM 0 HD22 ASN A 50 -4.294 -3.041 25.606 1.00 10.00 H new ATOM 752 N ALA A 51 -1.896 -0.579 26.711 1.00 10.00 N ATOM 753 CA ALA A 51 -1.543 0.193 27.902 1.00 10.00 C ATOM 754 C ALA A 51 -0.177 -0.204 28.502 1.00 10.00 C ATOM 755 O ALA A 51 0.591 0.677 28.890 1.00 10.00 O ATOM 756 CB ALA A 51 -2.673 0.036 28.928 1.00 10.00 C ATOM 0 H ALA A 51 -2.800 -1.044 26.791 1.00 10.00 H new ATOM 0 HA ALA A 51 -1.433 1.239 27.616 1.00 10.00 H new ATOM 0 HB1 ALA A 51 -2.431 0.604 29.826 1.00 10.00 H new ATOM 0 HB2 ALA A 51 -3.605 0.409 28.503 1.00 10.00 H new ATOM 0 HB3 ALA A 51 -2.787 -1.017 29.185 1.00 10.00 H new ATOM 762 N MET A 52 0.162 -1.501 28.544 1.00 10.00 N ATOM 763 CA MET A 52 1.463 -1.969 29.057 1.00 10.00 C ATOM 764 C MET A 52 2.645 -1.514 28.180 1.00 10.00 C ATOM 765 O MET A 52 3.705 -1.162 28.697 1.00 10.00 O ATOM 766 CB MET A 52 1.441 -3.490 29.304 1.00 10.00 C ATOM 767 CG MET A 52 1.480 -4.388 28.056 1.00 10.00 C ATOM 768 SD MET A 52 3.117 -4.719 27.332 1.00 10.00 S ATOM 769 CE MET A 52 3.864 -5.762 28.617 1.00 10.00 C ATOM 0 H MET A 52 -0.451 -2.252 28.226 1.00 10.00 H new ATOM 0 HA MET A 52 1.628 -1.491 30.023 1.00 10.00 H new ATOM 0 HB2 MET A 52 2.292 -3.746 29.935 1.00 10.00 H new ATOM 0 HB3 MET A 52 0.541 -3.731 29.870 1.00 10.00 H new ATOM 0 HG2 MET A 52 1.022 -5.344 28.311 1.00 10.00 H new ATOM 0 HG3 MET A 52 0.856 -3.930 27.289 1.00 10.00 H new ATOM 0 HE1 MET A 52 4.776 -6.218 28.231 1.00 10.00 H new ATOM 0 HE2 MET A 52 4.104 -5.151 29.487 1.00 10.00 H new ATOM 0 HE3 MET A 52 3.161 -6.544 28.905 1.00 10.00 H new ATOM 779 N ASP A 53 2.464 -1.489 26.856 1.00 10.00 N ATOM 780 CA ASP A 53 3.471 -1.030 25.891 1.00 10.00 C ATOM 781 C ASP A 53 3.630 0.500 25.954 1.00 10.00 C ATOM 782 O ASP A 53 4.736 1.033 26.052 1.00 10.00 O ATOM 783 CB ASP A 53 3.047 -1.491 24.488 1.00 10.00 C ATOM 784 CG ASP A 53 4.229 -1.506 23.509 1.00 10.00 C ATOM 785 OD1 ASP A 53 4.745 -0.418 23.167 1.00 10.00 O ATOM 786 OD2 ASP A 53 4.666 -2.607 23.104 1.00 10.00 O ATOM 0 H ASP A 53 1.596 -1.793 26.415 1.00 10.00 H new ATOM 0 HA ASP A 53 4.442 -1.461 26.134 1.00 10.00 H new ATOM 0 HB2 ASP A 53 2.614 -2.489 24.549 1.00 10.00 H new ATOM 0 HB3 ASP A 53 2.269 -0.829 24.108 1.00 10.00 H new ATOM 791 N ILE A 54 2.495 1.206 25.959 1.00 10.00 N ATOM 792 CA ILE A 54 2.380 2.664 26.053 1.00 10.00 C ATOM 793 C ILE A 54 2.989 3.197 27.352 1.00 10.00 C ATOM 794 O ILE A 54 3.575 4.278 27.347 1.00 10.00 O ATOM 795 CB ILE A 54 0.915 3.080 25.792 1.00 10.00 C ATOM 796 CG1 ILE A 54 0.663 2.893 24.277 1.00 10.00 C ATOM 797 CG2 ILE A 54 0.618 4.528 26.214 1.00 10.00 C ATOM 798 CD1 ILE A 54 -0.804 2.959 23.852 1.00 10.00 C ATOM 0 H ILE A 54 1.584 0.752 25.894 1.00 10.00 H new ATOM 0 HA ILE A 54 2.976 3.141 25.275 1.00 10.00 H new ATOM 0 HB ILE A 54 0.250 2.460 26.394 1.00 10.00 H new ATOM 0 HG12 ILE A 54 1.217 3.659 23.735 1.00 10.00 H new ATOM 0 HG13 ILE A 54 1.071 1.929 23.973 1.00 10.00 H new ATOM 0 HG21 ILE A 54 -0.426 4.761 26.006 1.00 10.00 H new ATOM 0 HG22 ILE A 54 0.810 4.643 27.281 1.00 10.00 H new ATOM 0 HG23 ILE A 54 1.260 5.209 25.655 1.00 10.00 H new ATOM 0 HD11 ILE A 54 -0.877 2.817 22.774 1.00 10.00 H new ATOM 0 HD12 ILE A 54 -1.366 2.175 24.360 1.00 10.00 H new ATOM 0 HD13 ILE A 54 -1.217 3.932 24.119 1.00 10.00 H new ATOM 810 N ALA A 55 2.915 2.442 28.450 1.00 10.00 N ATOM 811 CA ALA A 55 3.561 2.815 29.712 1.00 10.00 C ATOM 812 C ALA A 55 5.082 3.032 29.539 1.00 10.00 C ATOM 813 O ALA A 55 5.654 3.930 30.159 1.00 10.00 O ATOM 814 CB ALA A 55 3.261 1.745 30.766 1.00 10.00 C ATOM 0 H ALA A 55 2.408 1.558 28.491 1.00 10.00 H new ATOM 0 HA ALA A 55 3.153 3.769 30.046 1.00 10.00 H new ATOM 0 HB1 ALA A 55 3.739 2.017 31.707 1.00 10.00 H new ATOM 0 HB2 ALA A 55 2.184 1.672 30.914 1.00 10.00 H new ATOM 0 HB3 ALA A 55 3.647 0.783 30.428 1.00 10.00 H new ATOM 820 N GLU A 56 5.738 2.265 28.658 1.00 10.00 N ATOM 821 CA GLU A 56 7.155 2.465 28.327 1.00 10.00 C ATOM 822 C GLU A 56 7.331 3.707 27.444 1.00 10.00 C ATOM 823 O GLU A 56 8.203 4.528 27.712 1.00 10.00 O ATOM 824 CB GLU A 56 7.757 1.235 27.632 1.00 10.00 C ATOM 825 CG GLU A 56 7.684 -0.034 28.493 1.00 10.00 C ATOM 826 CD GLU A 56 8.515 -1.182 27.889 1.00 10.00 C ATOM 827 OE1 GLU A 56 8.545 -1.324 26.642 1.00 10.00 O ATOM 828 OE2 GLU A 56 9.143 -1.952 28.657 1.00 10.00 O ATOM 0 H GLU A 56 5.303 1.491 28.156 1.00 10.00 H new ATOM 0 HA GLU A 56 7.690 2.614 29.265 1.00 10.00 H new ATOM 0 HB2 GLU A 56 7.232 1.061 26.693 1.00 10.00 H new ATOM 0 HB3 GLU A 56 8.798 1.439 27.382 1.00 10.00 H new ATOM 0 HG2 GLU A 56 8.045 0.187 29.498 1.00 10.00 H new ATOM 0 HG3 GLU A 56 6.645 -0.349 28.590 1.00 10.00 H new ATOM 835 N ILE A 57 6.484 3.894 26.423 1.00 10.00 N ATOM 836 CA ILE A 57 6.500 5.055 25.508 1.00 10.00 C ATOM 837 C ILE A 57 6.332 6.381 26.277 1.00 10.00 C ATOM 838 O ILE A 57 6.993 7.379 25.972 1.00 10.00 O ATOM 839 CB ILE A 57 5.408 4.858 24.426 1.00 10.00 C ATOM 840 CG1 ILE A 57 5.713 3.589 23.592 1.00 10.00 C ATOM 841 CG2 ILE A 57 5.277 6.097 23.521 1.00 10.00 C ATOM 842 CD1 ILE A 57 4.598 3.182 22.622 1.00 10.00 C ATOM 0 H ILE A 57 5.746 3.226 26.200 1.00 10.00 H new ATOM 0 HA ILE A 57 7.470 5.117 25.014 1.00 10.00 H new ATOM 0 HB ILE A 57 4.450 4.726 24.928 1.00 10.00 H new ATOM 0 HG12 ILE A 57 6.629 3.754 23.024 1.00 10.00 H new ATOM 0 HG13 ILE A 57 5.905 2.760 24.273 1.00 10.00 H new ATOM 0 HG21 ILE A 57 4.502 5.922 22.775 1.00 10.00 H new ATOM 0 HG22 ILE A 57 5.009 6.963 24.126 1.00 10.00 H new ATOM 0 HG23 ILE A 57 6.227 6.284 23.021 1.00 10.00 H new ATOM 0 HD11 ILE A 57 4.897 2.285 22.080 1.00 10.00 H new ATOM 0 HD12 ILE A 57 3.684 2.981 23.182 1.00 10.00 H new ATOM 0 HD13 ILE A 57 4.419 3.991 21.914 1.00 10.00 H new