USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 463 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 Set 1.1: A 804 SER OG : rot 116:sc= 0.692 USER MOD Set 1.2: A 843 TYR OH : rot 180:sc= 0.133 USER MOD Set 2.1: A 818 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.13) USER MOD Set 2.2: A 827 TYR OH : rot 180:sc= 0 USER MOD Single : A 794 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0573) USER MOD Single : A 796 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 797 SER OG : rot 180:sc= 0 USER MOD Single : A 805 ASN : amide:sc= -0.436 K(o=-0.44,f=-1.7) USER MOD Single : A 806 HIS : no HE2:sc= -6.22! C(o=-6.2!,f=-4.4!) USER MOD Single : A 807 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.44) USER MOD Single : A 810 SER OG : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 812 SER OG : rot 76:sc= 0.0143 USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 823 SER OG : rot -53:sc= 0.0505 USER MOD Single : A 828 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 832 SER OG : rot 180:sc= 0 USER MOD Single : A 833 SER OG : rot 180:sc=-0.00592 USER MOD Single : A 834 SER OG : rot 180:sc= 0 USER MOD Single : A 835 MET CE :methyl -141:sc= -0.176 (180deg=-0.84) USER MOD Single : A 841 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 842 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 846 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 208 N GLU A 793 1.978 -12.479 -1.925 1.00 0.00 N ATOM 209 CA GLU A 793 0.873 -12.529 -0.974 1.00 0.00 C ATOM 210 C GLU A 793 1.085 -11.528 0.158 1.00 0.00 C ATOM 211 O GLU A 793 0.192 -10.747 0.488 1.00 0.00 O ATOM 212 CB GLU A 793 0.727 -13.940 -0.402 1.00 0.00 C ATOM 213 CG GLU A 793 0.019 -14.906 -1.338 1.00 0.00 C ATOM 214 CD GLU A 793 0.705 -15.022 -2.685 1.00 0.00 C ATOM 215 OE1 GLU A 793 1.933 -15.244 -2.708 1.00 0.00 O ATOM 216 OE2 GLU A 793 0.012 -14.890 -3.716 1.00 0.00 O ATOM 0 HA GLU A 793 -0.042 -12.264 -1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 793 1.717 -14.333 -0.169 1.00 0.00 H new ATOM 0 HB3 GLU A 793 0.176 -13.887 0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 793 -0.026 -15.890 -0.872 1.00 0.00 H new ATOM 0 HG3 GLU A 793 -1.009 -14.575 -1.485 1.00 0.00 H new ATOM 223 N LYS A 794 2.274 -11.558 0.751 1.00 0.00 N ATOM 224 CA LYS A 794 2.605 -10.655 1.847 1.00 0.00 C ATOM 225 C LYS A 794 2.493 -9.199 1.405 1.00 0.00 C ATOM 226 O LYS A 794 1.619 -8.466 1.869 1.00 0.00 O ATOM 227 CB LYS A 794 4.021 -10.936 2.356 1.00 0.00 C ATOM 228 CG LYS A 794 4.464 -10.001 3.468 1.00 0.00 C ATOM 229 CD LYS A 794 3.954 -10.464 4.822 1.00 0.00 C ATOM 230 CE LYS A 794 4.836 -11.557 5.406 1.00 0.00 C ATOM 231 NZ LYS A 794 6.120 -11.013 5.930 1.00 0.00 N ATOM 0 H LYS A 794 3.024 -12.198 0.491 1.00 0.00 H new ATOM 0 HA LYS A 794 1.893 -10.828 2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 794 4.072 -11.964 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 794 4.720 -10.854 1.524 1.00 0.00 H new ATOM 0 HG2 LYS A 794 5.552 -9.947 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 794 4.099 -8.994 3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 794 3.920 -9.618 5.508 1.00 0.00 H new ATOM 0 HD3 LYS A 794 2.934 -10.834 4.721 1.00 0.00 H new ATOM 0 HE2 LYS A 794 4.302 -12.064 6.209 1.00 0.00 H new ATOM 0 HE3 LYS A 794 5.044 -12.304 4.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 794 6.608 -11.747 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 794 6.723 -10.719 5.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 794 5.927 -10.193 6.539 1.00 0.00 H new ATOM 245 N ILE A 795 3.380 -8.788 0.505 1.00 0.00 N ATOM 246 CA ILE A 795 3.377 -7.421 0.000 1.00 0.00 C ATOM 247 C ILE A 795 1.959 -6.952 -0.309 1.00 0.00 C ATOM 248 O ILE A 795 1.546 -5.870 0.110 1.00 0.00 O ATOM 249 CB ILE A 795 4.237 -7.290 -1.271 1.00 0.00 C ATOM 250 CG1 ILE A 795 5.679 -7.715 -0.984 1.00 0.00 C ATOM 251 CG2 ILE A 795 4.194 -5.861 -1.794 1.00 0.00 C ATOM 252 CD1 ILE A 795 6.415 -8.216 -2.207 1.00 0.00 C ATOM 0 H ILE A 795 4.110 -9.382 0.111 1.00 0.00 H new ATOM 0 HA ILE A 795 3.802 -6.794 0.784 1.00 0.00 H new ATOM 0 HB ILE A 795 3.830 -7.950 -2.037 1.00 0.00 H new ATOM 0 HG12 ILE A 795 6.222 -6.868 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 795 5.675 -8.498 -0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 795 4.806 -5.784 -2.692 1.00 0.00 H new ATOM 0 HG22 ILE A 795 3.165 -5.591 -2.032 1.00 0.00 H new ATOM 0 HG23 ILE A 795 4.580 -5.183 -1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 795 7.430 -8.500 -1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 795 5.895 -9.083 -2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 795 6.451 -7.427 -2.958 1.00 0.00 H new ATOM 264 N LYS A 796 1.217 -7.774 -1.043 1.00 0.00 N ATOM 265 CA LYS A 796 -0.157 -7.446 -1.405 1.00 0.00 C ATOM 266 C LYS A 796 -0.971 -7.071 -0.171 1.00 0.00 C ATOM 267 O LYS A 796 -1.712 -6.087 -0.179 1.00 0.00 O ATOM 268 CB LYS A 796 -0.813 -8.628 -2.122 1.00 0.00 C ATOM 269 CG LYS A 796 -2.323 -8.507 -2.238 1.00 0.00 C ATOM 270 CD LYS A 796 -2.889 -9.519 -3.220 1.00 0.00 C ATOM 271 CE LYS A 796 -4.303 -9.932 -2.841 1.00 0.00 C ATOM 272 NZ LYS A 796 -5.081 -10.397 -4.022 1.00 0.00 N ATOM 0 H LYS A 796 1.544 -8.672 -1.399 1.00 0.00 H new ATOM 0 HA LYS A 796 -0.134 -6.588 -2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 796 -0.386 -8.718 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 796 -0.570 -9.546 -1.587 1.00 0.00 H new ATOM 0 HG2 LYS A 796 -2.777 -8.656 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 796 -2.585 -7.499 -2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 796 -2.890 -9.093 -4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 796 -2.247 -10.399 -3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 796 -4.262 -10.728 -2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 796 -4.816 -9.089 -2.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 796 -6.039 -10.669 -3.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 796 -5.143 -9.630 -4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 796 -4.606 -11.218 -4.449 1.00 0.00 H new ATOM 286 N SER A 797 -0.827 -7.859 0.889 1.00 0.00 N ATOM 287 CA SER A 797 -1.551 -7.611 2.130 1.00 0.00 C ATOM 288 C SER A 797 -1.130 -6.281 2.748 1.00 0.00 C ATOM 289 O SER A 797 -1.941 -5.367 2.894 1.00 0.00 O ATOM 290 CB SER A 797 -1.307 -8.748 3.124 1.00 0.00 C ATOM 291 OG SER A 797 -2.195 -9.828 2.892 1.00 0.00 O ATOM 0 H SER A 797 -0.215 -8.675 0.913 1.00 0.00 H new ATOM 0 HA SER A 797 -2.615 -7.563 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 797 -0.277 -9.095 3.039 1.00 0.00 H new ATOM 0 HB3 SER A 797 -1.436 -8.379 4.142 1.00 0.00 H new ATOM 0 HG SER A 797 -2.017 -10.542 3.539 1.00 0.00 H new ATOM 297 N ASP A 798 0.145 -6.182 3.110 1.00 0.00 N ATOM 298 CA ASP A 798 0.676 -4.965 3.711 1.00 0.00 C ATOM 299 C ASP A 798 0.237 -3.733 2.925 1.00 0.00 C ATOM 300 O ASP A 798 -0.229 -2.750 3.500 1.00 0.00 O ATOM 301 CB ASP A 798 2.203 -5.027 3.776 1.00 0.00 C ATOM 302 CG ASP A 798 2.699 -6.075 4.752 1.00 0.00 C ATOM 303 OD1 ASP A 798 2.287 -6.030 5.930 1.00 0.00 O ATOM 304 OD2 ASP A 798 3.500 -6.939 4.339 1.00 0.00 O ATOM 0 H ASP A 798 0.829 -6.930 2.997 1.00 0.00 H new ATOM 0 HA ASP A 798 0.280 -4.887 4.723 1.00 0.00 H new ATOM 0 HB2 ASP A 798 2.597 -5.244 2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 798 2.591 -4.051 4.067 1.00 0.00 H new ATOM 309 N PHE A 799 0.391 -3.794 1.606 1.00 0.00 N ATOM 310 CA PHE A 799 0.013 -2.684 0.740 1.00 0.00 C ATOM 311 C PHE A 799 -1.425 -2.250 1.009 1.00 0.00 C ATOM 312 O PHE A 799 -1.686 -1.092 1.337 1.00 0.00 O ATOM 313 CB PHE A 799 0.173 -3.078 -0.730 1.00 0.00 C ATOM 314 CG PHE A 799 0.155 -1.906 -1.670 1.00 0.00 C ATOM 315 CD1 PHE A 799 1.082 -0.885 -1.542 1.00 0.00 C ATOM 316 CD2 PHE A 799 -0.789 -1.827 -2.681 1.00 0.00 C ATOM 317 CE1 PHE A 799 1.067 0.195 -2.405 1.00 0.00 C ATOM 318 CE2 PHE A 799 -0.809 -0.751 -3.548 1.00 0.00 C ATOM 319 CZ PHE A 799 0.121 0.261 -3.410 1.00 0.00 C ATOM 0 H PHE A 799 0.775 -4.601 1.114 1.00 0.00 H new ATOM 0 HA PHE A 799 0.674 -1.845 0.957 1.00 0.00 H new ATOM 0 HB2 PHE A 799 1.112 -3.618 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 799 -0.628 -3.765 -1.003 1.00 0.00 H new ATOM 0 HD1 PHE A 799 1.825 -0.933 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 799 -1.518 -2.616 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 799 1.794 0.986 -2.294 1.00 0.00 H new ATOM 0 HE2 PHE A 799 -1.550 -0.701 -4.332 1.00 0.00 H new ATOM 0 HZ PHE A 799 0.109 1.103 -4.087 1.00 0.00 H new ATOM 329 N PHE A 800 -2.356 -3.188 0.866 1.00 0.00 N ATOM 330 CA PHE A 800 -3.768 -2.904 1.091 1.00 0.00 C ATOM 331 C PHE A 800 -3.988 -2.299 2.475 1.00 0.00 C ATOM 332 O PHE A 800 -4.705 -1.310 2.624 1.00 0.00 O ATOM 333 CB PHE A 800 -4.597 -4.181 0.944 1.00 0.00 C ATOM 334 CG PHE A 800 -4.884 -4.549 -0.484 1.00 0.00 C ATOM 335 CD1 PHE A 800 -5.491 -3.642 -1.338 1.00 0.00 C ATOM 336 CD2 PHE A 800 -4.546 -5.800 -0.973 1.00 0.00 C ATOM 337 CE1 PHE A 800 -5.756 -3.976 -2.653 1.00 0.00 C ATOM 338 CE2 PHE A 800 -4.807 -6.140 -2.287 1.00 0.00 C ATOM 339 CZ PHE A 800 -5.414 -5.228 -3.127 1.00 0.00 C ATOM 0 H PHE A 800 -2.158 -4.151 0.595 1.00 0.00 H new ATOM 0 HA PHE A 800 -4.091 -2.181 0.342 1.00 0.00 H new ATOM 0 HB2 PHE A 800 -4.069 -5.005 1.424 1.00 0.00 H new ATOM 0 HB3 PHE A 800 -5.541 -4.055 1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 800 -5.760 -2.662 -0.972 1.00 0.00 H new ATOM 0 HD2 PHE A 800 -4.073 -6.518 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 800 -6.229 -3.260 -3.308 1.00 0.00 H new ATOM 0 HE2 PHE A 800 -4.536 -7.118 -2.656 1.00 0.00 H new ATOM 0 HZ PHE A 800 -5.621 -5.493 -4.153 1.00 0.00 H new ATOM 349 N GLU A 801 -3.365 -2.902 3.483 1.00 0.00 N ATOM 350 CA GLU A 801 -3.493 -2.423 4.855 1.00 0.00 C ATOM 351 C GLU A 801 -3.297 -0.912 4.924 1.00 0.00 C ATOM 352 O GLU A 801 -4.165 -0.183 5.409 1.00 0.00 O ATOM 353 CB GLU A 801 -2.476 -3.122 5.759 1.00 0.00 C ATOM 354 CG GLU A 801 -2.770 -4.597 5.979 1.00 0.00 C ATOM 355 CD GLU A 801 -2.188 -5.120 7.278 1.00 0.00 C ATOM 356 OE1 GLU A 801 -2.649 -4.682 8.353 1.00 0.00 O ATOM 357 OE2 GLU A 801 -1.272 -5.966 7.220 1.00 0.00 O ATOM 0 H GLU A 801 -2.768 -3.722 3.376 1.00 0.00 H new ATOM 0 HA GLU A 801 -4.499 -2.658 5.202 1.00 0.00 H new ATOM 0 HB2 GLU A 801 -1.483 -3.019 5.322 1.00 0.00 H new ATOM 0 HB3 GLU A 801 -2.453 -2.617 6.725 1.00 0.00 H new ATOM 0 HG2 GLU A 801 -3.849 -4.752 5.980 1.00 0.00 H new ATOM 0 HG3 GLU A 801 -2.366 -5.172 5.146 1.00 0.00 H new ATOM 364 N LEU A 802 -2.153 -0.446 4.437 1.00 0.00 N ATOM 365 CA LEU A 802 -1.841 0.979 4.444 1.00 0.00 C ATOM 366 C LEU A 802 -2.908 1.773 3.697 1.00 0.00 C ATOM 367 O LEU A 802 -3.491 2.713 4.239 1.00 0.00 O ATOM 368 CB LEU A 802 -0.471 1.224 3.810 1.00 0.00 C ATOM 369 CG LEU A 802 -0.040 2.687 3.688 1.00 0.00 C ATOM 370 CD1 LEU A 802 0.500 3.197 5.015 1.00 0.00 C ATOM 371 CD2 LEU A 802 1.002 2.846 2.590 1.00 0.00 C ATOM 0 H LEU A 802 -1.425 -1.035 4.032 1.00 0.00 H new ATOM 0 HA LEU A 802 -1.821 1.317 5.480 1.00 0.00 H new ATOM 0 HB2 LEU A 802 0.279 0.693 4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 802 -0.469 0.781 2.814 1.00 0.00 H new ATOM 0 HG LEU A 802 -0.914 3.282 3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 802 0.802 4.239 4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 802 -0.275 3.119 5.777 1.00 0.00 H new ATOM 0 HD13 LEU A 802 1.361 2.598 5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 802 1.297 3.893 2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 802 1.875 2.238 2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 802 0.581 2.521 1.639 1.00 0.00 H new ATOM 383 N LEU A 803 -3.162 1.388 2.451 1.00 0.00 N ATOM 384 CA LEU A 803 -4.161 2.062 1.630 1.00 0.00 C ATOM 385 C LEU A 803 -5.472 2.226 2.393 1.00 0.00 C ATOM 386 O LEU A 803 -5.918 3.345 2.647 1.00 0.00 O ATOM 387 CB LEU A 803 -4.404 1.277 0.340 1.00 0.00 C ATOM 388 CG LEU A 803 -3.185 1.070 -0.559 1.00 0.00 C ATOM 389 CD1 LEU A 803 -3.539 0.184 -1.743 1.00 0.00 C ATOM 390 CD2 LEU A 803 -2.641 2.408 -1.036 1.00 0.00 C ATOM 0 H LEU A 803 -2.689 0.612 1.987 1.00 0.00 H new ATOM 0 HA LEU A 803 -3.781 3.052 1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 803 -4.806 0.299 0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 803 -5.172 1.793 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 803 -2.409 0.571 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 803 -2.659 0.048 -2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 803 -3.881 -0.786 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 803 -4.332 0.654 -2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 803 -1.774 2.241 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 803 -3.411 2.934 -1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 803 -2.348 3.009 -0.175 1.00 0.00 H new ATOM 402 N SER A 804 -6.084 1.104 2.757 1.00 0.00 N ATOM 403 CA SER A 804 -7.344 1.123 3.490 1.00 0.00 C ATOM 404 C SER A 804 -7.268 2.079 4.677 1.00 0.00 C ATOM 405 O SER A 804 -8.221 2.799 4.970 1.00 0.00 O ATOM 406 CB SER A 804 -7.698 -0.284 3.976 1.00 0.00 C ATOM 407 OG SER A 804 -8.764 -0.249 4.908 1.00 0.00 O ATOM 0 H SER A 804 -5.727 0.170 2.556 1.00 0.00 H new ATOM 0 HA SER A 804 -8.124 1.473 2.813 1.00 0.00 H new ATOM 0 HB2 SER A 804 -7.975 -0.907 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 804 -6.823 -0.744 4.436 1.00 0.00 H new ATOM 0 HG SER A 804 -9.541 -0.714 4.534 1.00 0.00 H new ATOM 413 N ASN A 805 -6.126 2.078 5.357 1.00 0.00 N ATOM 414 CA ASN A 805 -5.924 2.944 6.513 1.00 0.00 C ATOM 415 C ASN A 805 -6.003 4.413 6.112 1.00 0.00 C ATOM 416 O ASN A 805 -6.372 5.269 6.917 1.00 0.00 O ATOM 417 CB ASN A 805 -4.570 2.653 7.164 1.00 0.00 C ATOM 418 CG ASN A 805 -4.542 1.309 7.865 1.00 0.00 C ATOM 419 OD1 ASN A 805 -5.528 0.572 7.858 1.00 0.00 O ATOM 420 ND2 ASN A 805 -3.408 0.983 8.474 1.00 0.00 N ATOM 0 H ASN A 805 -5.327 1.487 5.128 1.00 0.00 H new ATOM 0 HA ASN A 805 -6.717 2.739 7.232 1.00 0.00 H new ATOM 0 HB2 ASN A 805 -3.791 2.679 6.402 1.00 0.00 H new ATOM 0 HB3 ASN A 805 -4.339 3.439 7.883 1.00 0.00 H new ATOM 0 HD21 ASN A 805 -3.329 0.091 8.962 1.00 0.00 H new ATOM 0 HD22 ASN A 805 -2.616 1.625 8.454 1.00 0.00 H new ATOM 427 N HIS A 806 -5.654 4.700 4.862 1.00 0.00 N ATOM 428 CA HIS A 806 -5.687 6.066 4.353 1.00 0.00 C ATOM 429 C HIS A 806 -7.117 6.497 4.045 1.00 0.00 C ATOM 430 O HIS A 806 -7.387 7.090 2.999 1.00 0.00 O ATOM 431 CB HIS A 806 -4.824 6.185 3.096 1.00 0.00 C ATOM 432 CG HIS A 806 -3.362 6.334 3.385 1.00 0.00 C ATOM 433 ND1 HIS A 806 -2.556 7.246 2.737 1.00 0.00 N ATOM 434 CD2 HIS A 806 -2.562 5.681 4.259 1.00 0.00 C ATOM 435 CE1 HIS A 806 -1.322 7.146 3.200 1.00 0.00 C ATOM 436 NE2 HIS A 806 -1.299 6.204 4.125 1.00 0.00 N ATOM 0 H HIS A 806 -5.345 4.004 4.183 1.00 0.00 H new ATOM 0 HA HIS A 806 -5.286 6.724 5.124 1.00 0.00 H new ATOM 0 HB2 HIS A 806 -4.975 5.301 2.476 1.00 0.00 H new ATOM 0 HB3 HIS A 806 -5.160 7.043 2.514 1.00 0.00 H new ATOM 0 HD1 HIS A 806 -2.864 7.896 2.014 1.00 0.00 H new ATOM 0 HD2 HIS A 806 -2.861 4.895 4.936 1.00 0.00 H new ATOM 0 HE1 HIS A 806 -0.476 7.735 2.877 1.00 0.00 H new ATOM 444 N HIS A 807 -8.032 6.195 4.961 1.00 0.00 N ATOM 445 CA HIS A 807 -9.435 6.551 4.787 1.00 0.00 C ATOM 446 C HIS A 807 -9.808 6.586 3.307 1.00 0.00 C ATOM 447 O HIS A 807 -10.312 7.592 2.807 1.00 0.00 O ATOM 448 CB HIS A 807 -9.722 7.908 5.429 1.00 0.00 C ATOM 449 CG HIS A 807 -11.145 8.075 5.866 1.00 0.00 C ATOM 450 ND1 HIS A 807 -12.092 7.080 5.742 1.00 0.00 N ATOM 451 CD2 HIS A 807 -11.780 9.129 6.430 1.00 0.00 C ATOM 452 CE1 HIS A 807 -13.249 7.516 6.210 1.00 0.00 C ATOM 453 NE2 HIS A 807 -13.086 8.756 6.634 1.00 0.00 N ATOM 0 H HIS A 807 -7.826 5.704 5.831 1.00 0.00 H new ATOM 0 HA HIS A 807 -10.041 5.790 5.278 1.00 0.00 H new ATOM 0 HB2 HIS A 807 -9.068 8.038 6.291 1.00 0.00 H new ATOM 0 HB3 HIS A 807 -9.474 8.697 4.719 1.00 0.00 H new ATOM 0 HD2 HIS A 807 -11.341 10.085 6.674 1.00 0.00 H new ATOM 0 HE1 HIS A 807 -14.171 6.954 6.240 1.00 0.00 H new ATOM 0 HE2 HIS A 807 -13.812 9.342 7.046 1.00 0.00 H new ATOM 461 N LEU A 808 -9.555 5.482 2.613 1.00 0.00 N ATOM 462 CA LEU A 808 -9.863 5.387 1.190 1.00 0.00 C ATOM 463 C LEU A 808 -11.291 5.842 0.910 1.00 0.00 C ATOM 464 O LEU A 808 -12.213 5.527 1.663 1.00 0.00 O ATOM 465 CB LEU A 808 -9.668 3.950 0.701 1.00 0.00 C ATOM 466 CG LEU A 808 -8.242 3.405 0.770 1.00 0.00 C ATOM 467 CD1 LEU A 808 -8.182 1.993 0.208 1.00 0.00 C ATOM 468 CD2 LEU A 808 -7.284 4.320 0.022 1.00 0.00 C ATOM 0 H LEU A 808 -9.138 4.641 3.012 1.00 0.00 H new ATOM 0 HA LEU A 808 -9.180 6.044 0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 808 -10.314 3.297 1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 808 -10.009 3.890 -0.333 1.00 0.00 H new ATOM 0 HG LEU A 808 -7.937 3.371 1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 808 -7.159 1.622 0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 808 -8.837 1.343 0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 808 -8.507 2.001 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 808 -6.273 3.916 0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 808 -7.586 4.387 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 808 -7.305 5.313 0.470 1.00 0.00 H new ATOM 480 N ASP A 809 -11.467 6.584 -0.178 1.00 0.00 N ATOM 481 CA ASP A 809 -12.784 7.080 -0.560 1.00 0.00 C ATOM 482 C ASP A 809 -13.125 6.672 -1.990 1.00 0.00 C ATOM 483 O ASP A 809 -12.328 6.024 -2.668 1.00 0.00 O ATOM 484 CB ASP A 809 -12.838 8.603 -0.425 1.00 0.00 C ATOM 485 CG ASP A 809 -11.724 9.292 -1.189 1.00 0.00 C ATOM 486 OD1 ASP A 809 -10.543 9.054 -0.859 1.00 0.00 O ATOM 487 OD2 ASP A 809 -12.034 10.067 -2.117 1.00 0.00 O ATOM 0 H ASP A 809 -10.714 6.855 -0.811 1.00 0.00 H new ATOM 0 HA ASP A 809 -13.520 6.637 0.111 1.00 0.00 H new ATOM 0 HB2 ASP A 809 -13.800 8.963 -0.788 1.00 0.00 H new ATOM 0 HB3 ASP A 809 -12.773 8.874 0.629 1.00 0.00 H new ATOM 492 N SER A 810 -14.315 7.055 -2.441 1.00 0.00 N ATOM 493 CA SER A 810 -14.764 6.725 -3.789 1.00 0.00 C ATOM 494 C SER A 810 -13.986 7.522 -4.831 1.00 0.00 C ATOM 495 O SER A 810 -13.576 6.984 -5.860 1.00 0.00 O ATOM 496 CB SER A 810 -16.262 7.002 -3.932 1.00 0.00 C ATOM 497 OG SER A 810 -16.562 8.354 -3.632 1.00 0.00 O ATOM 0 H SER A 810 -14.986 7.594 -1.893 1.00 0.00 H new ATOM 0 HA SER A 810 -14.580 5.664 -3.957 1.00 0.00 H new ATOM 0 HB2 SER A 810 -16.582 6.772 -4.948 1.00 0.00 H new ATOM 0 HB3 SER A 810 -16.822 6.346 -3.266 1.00 0.00 H new ATOM 0 HG SER A 810 -17.525 8.505 -3.732 1.00 0.00 H new ATOM 503 N GLN A 811 -13.786 8.807 -4.557 1.00 0.00 N ATOM 504 CA GLN A 811 -13.058 9.678 -5.471 1.00 0.00 C ATOM 505 C GLN A 811 -11.589 9.777 -5.075 1.00 0.00 C ATOM 506 O GLN A 811 -10.935 10.791 -5.322 1.00 0.00 O ATOM 507 CB GLN A 811 -13.687 11.072 -5.491 1.00 0.00 C ATOM 508 CG GLN A 811 -13.362 11.869 -6.744 1.00 0.00 C ATOM 509 CD GLN A 811 -14.246 13.090 -6.905 1.00 0.00 C ATOM 510 OE1 GLN A 811 -15.201 13.082 -7.683 1.00 0.00 O ATOM 511 NE2 GLN A 811 -13.933 14.149 -6.168 1.00 0.00 N ATOM 0 H GLN A 811 -14.118 9.268 -3.710 1.00 0.00 H new ATOM 0 HA GLN A 811 -13.118 9.245 -6.470 1.00 0.00 H new ATOM 0 HB2 GLN A 811 -14.769 10.974 -5.403 1.00 0.00 H new ATOM 0 HB3 GLN A 811 -13.345 11.628 -4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 811 -12.319 12.183 -6.710 1.00 0.00 H new ATOM 0 HG3 GLN A 811 -13.474 11.227 -7.618 1.00 0.00 H new ATOM 0 HE21 GLN A 811 -13.133 14.112 -5.536 1.00 0.00 H new ATOM 0 HE22 GLN A 811 -14.492 14.999 -6.234 1.00 0.00 H new ATOM 520 N SER A 812 -11.075 8.717 -4.458 1.00 0.00 N ATOM 521 CA SER A 812 -9.683 8.686 -4.023 1.00 0.00 C ATOM 522 C SER A 812 -8.739 8.761 -5.219 1.00 0.00 C ATOM 523 O SER A 812 -8.797 7.928 -6.123 1.00 0.00 O ATOM 524 CB SER A 812 -9.406 7.414 -3.219 1.00 0.00 C ATOM 525 OG SER A 812 -8.281 7.580 -2.375 1.00 0.00 O ATOM 0 H SER A 812 -11.601 7.869 -4.248 1.00 0.00 H new ATOM 0 HA SER A 812 -9.507 9.554 -3.388 1.00 0.00 H new ATOM 0 HB2 SER A 812 -10.280 7.161 -2.619 1.00 0.00 H new ATOM 0 HB3 SER A 812 -9.234 6.580 -3.899 1.00 0.00 H new ATOM 0 HG SER A 812 -8.531 8.125 -1.600 1.00 0.00 H new ATOM 531 N ARG A 813 -7.869 9.766 -5.216 1.00 0.00 N ATOM 532 CA ARG A 813 -6.912 9.951 -6.300 1.00 0.00 C ATOM 533 C ARG A 813 -5.573 9.304 -5.960 1.00 0.00 C ATOM 534 O ARG A 813 -5.089 9.410 -4.833 1.00 0.00 O ATOM 535 CB ARG A 813 -6.713 11.441 -6.584 1.00 0.00 C ATOM 536 CG ARG A 813 -7.682 12.000 -7.613 1.00 0.00 C ATOM 537 CD ARG A 813 -9.110 11.998 -7.093 1.00 0.00 C ATOM 538 NE ARG A 813 -10.008 12.763 -7.954 1.00 0.00 N ATOM 539 CZ ARG A 813 -10.552 12.278 -9.064 1.00 0.00 C ATOM 540 NH1 ARG A 813 -10.292 11.035 -9.446 1.00 0.00 N ATOM 541 NH2 ARG A 813 -11.359 13.037 -9.795 1.00 0.00 N ATOM 0 H ARG A 813 -7.807 10.464 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 813 -7.313 9.468 -7.191 1.00 0.00 H new ATOM 0 HB2 ARG A 813 -6.824 11.997 -5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 813 -5.693 11.603 -6.933 1.00 0.00 H new ATOM 0 HG2 ARG A 813 -7.390 13.017 -7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 813 -7.626 11.408 -8.527 1.00 0.00 H new ATOM 0 HD2 ARG A 813 -9.467 10.971 -7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 813 -9.130 12.416 -6.087 1.00 0.00 H new ATOM 0 HE ARG A 813 -10.229 13.723 -7.688 1.00 0.00 H new ATOM 0 HH11 ARG A 813 -9.673 10.449 -8.887 1.00 0.00 H new ATOM 0 HH12 ARG A 813 -10.711 10.665 -10.299 1.00 0.00 H new ATOM 0 HH21 ARG A 813 -11.562 13.993 -9.504 1.00 0.00 H new ATOM 0 HH22 ARG A 813 -11.777 12.664 -10.648 1.00 0.00 H new ATOM 555 N TRP A 814 -4.980 8.634 -6.942 1.00 0.00 N ATOM 556 CA TRP A 814 -3.697 7.969 -6.746 1.00 0.00 C ATOM 557 C TRP A 814 -2.605 8.979 -6.412 1.00 0.00 C ATOM 558 O TRP A 814 -2.070 8.985 -5.303 1.00 0.00 O ATOM 559 CB TRP A 814 -3.312 7.180 -7.999 1.00 0.00 C ATOM 560 CG TRP A 814 -1.922 6.621 -7.946 1.00 0.00 C ATOM 561 CD1 TRP A 814 -0.913 6.848 -8.838 1.00 0.00 C ATOM 562 CD2 TRP A 814 -1.389 5.742 -6.949 1.00 0.00 C ATOM 563 NE1 TRP A 814 0.215 6.162 -8.456 1.00 0.00 N ATOM 564 CE2 TRP A 814 -0.051 5.477 -7.300 1.00 0.00 C ATOM 565 CE3 TRP A 814 -1.912 5.155 -5.794 1.00 0.00 C ATOM 566 CZ2 TRP A 814 0.768 4.650 -6.536 1.00 0.00 C ATOM 567 CZ3 TRP A 814 -1.097 4.334 -5.037 1.00 0.00 C ATOM 568 CH2 TRP A 814 0.231 4.088 -5.410 1.00 0.00 C ATOM 0 H TRP A 814 -5.367 8.537 -7.881 1.00 0.00 H new ATOM 0 HA TRP A 814 -3.798 7.280 -5.907 1.00 0.00 H new ATOM 0 HB2 TRP A 814 -4.020 6.362 -8.136 1.00 0.00 H new ATOM 0 HB3 TRP A 814 -3.402 7.829 -8.870 1.00 0.00 H new ATOM 0 HD1 TRP A 814 -0.990 7.474 -9.714 1.00 0.00 H new ATOM 0 HE1 TRP A 814 1.106 6.163 -8.953 1.00 0.00 H new ATOM 0 HE3 TRP A 814 -2.934 5.339 -5.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 814 1.792 4.459 -6.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 814 -1.491 3.874 -4.143 1.00 0.00 H new ATOM 0 HH2 TRP A 814 0.842 3.442 -4.797 1.00 0.00 H new ATOM 579 N SER A 815 -2.279 9.833 -7.377 1.00 0.00 N ATOM 580 CA SER A 815 -1.248 10.846 -7.185 1.00 0.00 C ATOM 581 C SER A 815 -1.237 11.343 -5.742 1.00 0.00 C ATOM 582 O SER A 815 -0.176 11.558 -5.155 1.00 0.00 O ATOM 583 CB SER A 815 -1.473 12.021 -8.139 1.00 0.00 C ATOM 584 OG SER A 815 -1.093 11.683 -9.462 1.00 0.00 O ATOM 0 H SER A 815 -2.714 9.843 -8.300 1.00 0.00 H new ATOM 0 HA SER A 815 -0.282 10.391 -7.402 1.00 0.00 H new ATOM 0 HB2 SER A 815 -2.523 12.312 -8.122 1.00 0.00 H new ATOM 0 HB3 SER A 815 -0.898 12.883 -7.801 1.00 0.00 H new ATOM 0 HG SER A 815 -1.248 12.449 -10.053 1.00 0.00 H new ATOM 590 N LYS A 816 -2.425 11.525 -5.177 1.00 0.00 N ATOM 591 CA LYS A 816 -2.555 11.995 -3.803 1.00 0.00 C ATOM 592 C LYS A 816 -2.122 10.917 -2.815 1.00 0.00 C ATOM 593 O LYS A 816 -1.159 11.094 -2.069 1.00 0.00 O ATOM 594 CB LYS A 816 -4.000 12.412 -3.519 1.00 0.00 C ATOM 595 CG LYS A 816 -4.477 13.575 -4.372 1.00 0.00 C ATOM 596 CD LYS A 816 -4.051 14.909 -3.782 1.00 0.00 C ATOM 597 CE LYS A 816 -4.916 16.048 -4.300 1.00 0.00 C ATOM 598 NZ LYS A 816 -4.862 17.237 -3.405 1.00 0.00 N ATOM 0 H LYS A 816 -3.313 11.354 -5.650 1.00 0.00 H new ATOM 0 HA LYS A 816 -1.903 12.859 -3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 816 -4.655 11.557 -3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 816 -4.091 12.683 -2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 816 -4.075 13.477 -5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 816 -5.563 13.544 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 816 -4.117 14.865 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 816 -3.007 15.101 -4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 816 -4.584 16.330 -5.299 1.00 0.00 H new ATOM 0 HE3 LYS A 816 -5.948 15.708 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 816 -5.464 17.991 -3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 816 -5.202 16.974 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 816 -3.881 17.577 -3.338 1.00 0.00 H new ATOM 612 N VAL A 817 -2.839 9.797 -2.816 1.00 0.00 N ATOM 613 CA VAL A 817 -2.528 8.689 -1.922 1.00 0.00 C ATOM 614 C VAL A 817 -1.050 8.322 -1.995 1.00 0.00 C ATOM 615 O VAL A 817 -0.470 7.834 -1.025 1.00 0.00 O ATOM 616 CB VAL A 817 -3.371 7.444 -2.257 1.00 0.00 C ATOM 617 CG1 VAL A 817 -2.652 6.569 -3.272 1.00 0.00 C ATOM 618 CG2 VAL A 817 -3.686 6.659 -0.992 1.00 0.00 C ATOM 0 H VAL A 817 -3.640 9.634 -3.427 1.00 0.00 H new ATOM 0 HA VAL A 817 -2.768 9.021 -0.912 1.00 0.00 H new ATOM 0 HB VAL A 817 -4.312 7.772 -2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 817 -3.263 5.695 -3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 817 -2.482 7.137 -4.187 1.00 0.00 H new ATOM 0 HG13 VAL A 817 -1.695 6.247 -2.862 1.00 0.00 H new ATOM 0 HG21 VAL A 817 -4.282 5.783 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 817 -2.756 6.341 -0.520 1.00 0.00 H new ATOM 0 HG23 VAL A 817 -4.246 7.290 -0.302 1.00 0.00 H new ATOM 628 N LYS A 818 -0.443 8.562 -3.153 1.00 0.00 N ATOM 629 CA LYS A 818 0.969 8.259 -3.354 1.00 0.00 C ATOM 630 C LYS A 818 1.851 9.275 -2.635 1.00 0.00 C ATOM 631 O LYS A 818 2.825 8.909 -1.976 1.00 0.00 O ATOM 632 CB LYS A 818 1.301 8.247 -4.848 1.00 0.00 C ATOM 633 CG LYS A 818 2.775 8.461 -5.145 1.00 0.00 C ATOM 634 CD LYS A 818 3.106 8.136 -6.592 1.00 0.00 C ATOM 635 CE LYS A 818 4.276 8.966 -7.097 1.00 0.00 C ATOM 636 NZ LYS A 818 5.460 8.857 -6.202 1.00 0.00 N ATOM 0 H LYS A 818 -0.907 8.966 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 818 1.167 7.272 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 818 0.988 7.294 -5.274 1.00 0.00 H new ATOM 0 HB3 LYS A 818 0.722 9.024 -5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 818 3.043 9.496 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 818 3.375 7.835 -4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 818 3.345 7.076 -6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 818 2.232 8.320 -7.216 1.00 0.00 H new ATOM 0 HE2 LYS A 818 4.548 8.638 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 818 3.974 10.010 -7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 818 6.292 9.264 -6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 818 5.276 9.375 -5.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 818 5.640 7.856 -5.985 1.00 0.00 H new ATOM 650 N ASP A 819 1.503 10.550 -2.764 1.00 0.00 N ATOM 651 CA ASP A 819 2.261 11.618 -2.124 1.00 0.00 C ATOM 652 C ASP A 819 2.071 11.588 -0.611 1.00 0.00 C ATOM 653 O ASP A 819 2.844 12.190 0.135 1.00 0.00 O ATOM 654 CB ASP A 819 1.834 12.979 -2.677 1.00 0.00 C ATOM 655 CG ASP A 819 2.867 14.059 -2.421 1.00 0.00 C ATOM 656 OD1 ASP A 819 2.959 14.529 -1.268 1.00 0.00 O ATOM 657 OD2 ASP A 819 3.583 14.434 -3.373 1.00 0.00 O ATOM 0 H ASP A 819 0.700 10.869 -3.306 1.00 0.00 H new ATOM 0 HA ASP A 819 3.317 11.461 -2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 819 1.660 12.894 -3.750 1.00 0.00 H new ATOM 0 HB3 ASP A 819 0.887 13.271 -2.223 1.00 0.00 H new ATOM 662 N LYS A 820 1.037 10.885 -0.163 1.00 0.00 N ATOM 663 CA LYS A 820 0.744 10.775 1.261 1.00 0.00 C ATOM 664 C LYS A 820 1.361 9.510 1.848 1.00 0.00 C ATOM 665 O LYS A 820 1.866 9.517 2.970 1.00 0.00 O ATOM 666 CB LYS A 820 -0.769 10.772 1.492 1.00 0.00 C ATOM 667 CG LYS A 820 -1.160 10.642 2.954 1.00 0.00 C ATOM 668 CD LYS A 820 -1.210 11.997 3.640 1.00 0.00 C ATOM 669 CE LYS A 820 -1.699 11.877 5.076 1.00 0.00 C ATOM 670 NZ LYS A 820 -2.045 13.204 5.657 1.00 0.00 N ATOM 0 H LYS A 820 0.387 10.382 -0.767 1.00 0.00 H new ATOM 0 HA LYS A 820 1.181 11.638 1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 820 -1.191 11.694 1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 820 -1.212 9.949 0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 820 -2.134 10.159 3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 820 -0.445 9.999 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 820 -0.218 12.449 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 820 -1.870 12.663 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 820 -2.573 11.227 5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 820 -0.928 11.404 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 -2.374 13.079 6.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 -1.204 13.816 5.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 -2.799 13.644 5.092 1.00 0.00 H new ATOM 684 N VAL A 821 1.319 8.425 1.080 1.00 0.00 N ATOM 685 CA VAL A 821 1.876 7.153 1.523 1.00 0.00 C ATOM 686 C VAL A 821 3.397 7.150 1.409 1.00 0.00 C ATOM 687 O VAL A 821 4.088 6.529 2.216 1.00 0.00 O ATOM 688 CB VAL A 821 1.309 5.977 0.707 1.00 0.00 C ATOM 689 CG1 VAL A 821 -0.183 5.822 0.958 1.00 0.00 C ATOM 690 CG2 VAL A 821 1.591 6.173 -0.775 1.00 0.00 C ATOM 0 H VAL A 821 0.905 8.402 0.148 1.00 0.00 H new ATOM 0 HA VAL A 821 1.592 7.030 2.568 1.00 0.00 H new ATOM 0 HB VAL A 821 1.804 5.061 1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 821 -0.566 4.986 0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 821 -0.356 5.632 2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 821 -0.698 6.736 0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 821 1.183 5.333 -1.337 1.00 0.00 H new ATOM 0 HG22 VAL A 821 1.124 7.098 -1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 821 2.668 6.229 -0.936 1.00 0.00 H new ATOM 700 N GLU A 822 3.911 7.849 0.402 1.00 0.00 N ATOM 701 CA GLU A 822 5.350 7.927 0.183 1.00 0.00 C ATOM 702 C GLU A 822 6.097 8.049 1.509 1.00 0.00 C ATOM 703 O GLU A 822 7.262 7.666 1.615 1.00 0.00 O ATOM 704 CB GLU A 822 5.688 9.117 -0.717 1.00 0.00 C ATOM 705 CG GLU A 822 5.562 10.461 -0.020 1.00 0.00 C ATOM 706 CD GLU A 822 6.795 10.818 0.788 1.00 0.00 C ATOM 707 OE1 GLU A 822 7.917 10.588 0.290 1.00 0.00 O ATOM 708 OE2 GLU A 822 6.638 11.326 1.918 1.00 0.00 O ATOM 0 H GLU A 822 3.352 8.369 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 822 5.667 7.007 -0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 822 6.707 9.004 -1.088 1.00 0.00 H new ATOM 0 HB3 GLU A 822 5.029 9.104 -1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 822 5.383 11.237 -0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 822 4.693 10.445 0.638 1.00 0.00 H new ATOM 715 N SER A 823 5.416 8.586 2.517 1.00 0.00 N ATOM 716 CA SER A 823 6.015 8.763 3.834 1.00 0.00 C ATOM 717 C SER A 823 5.898 7.486 4.661 1.00 0.00 C ATOM 718 O SER A 823 5.910 7.526 5.891 1.00 0.00 O ATOM 719 CB SER A 823 5.344 9.924 4.571 1.00 0.00 C ATOM 720 OG SER A 823 6.190 10.443 5.582 1.00 0.00 O ATOM 0 H SER A 823 4.450 8.906 2.446 1.00 0.00 H new ATOM 0 HA SER A 823 7.072 8.991 3.697 1.00 0.00 H new ATOM 0 HB2 SER A 823 5.093 10.713 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 823 4.408 9.585 5.014 1.00 0.00 H new ATOM 0 HG SER A 823 6.480 9.716 6.171 1.00 0.00 H new ATOM 726 N ASP A 824 5.784 6.354 3.975 1.00 0.00 N ATOM 727 CA ASP A 824 5.665 5.063 4.644 1.00 0.00 C ATOM 728 C ASP A 824 6.596 4.035 4.011 1.00 0.00 C ATOM 729 O ASP A 824 6.759 3.976 2.792 1.00 0.00 O ATOM 730 CB ASP A 824 4.220 4.566 4.586 1.00 0.00 C ATOM 731 CG ASP A 824 3.925 3.519 5.642 1.00 0.00 C ATOM 732 OD1 ASP A 824 3.718 3.900 6.813 1.00 0.00 O ATOM 733 OD2 ASP A 824 3.901 2.318 5.298 1.00 0.00 O ATOM 0 H ASP A 824 5.771 6.304 2.956 1.00 0.00 H new ATOM 0 HA ASP A 824 5.954 5.194 5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 824 3.543 5.410 4.717 1.00 0.00 H new ATOM 0 HB3 ASP A 824 4.022 4.148 3.599 1.00 0.00 H new ATOM 738 N PRO A 825 7.224 3.205 4.857 1.00 0.00 N ATOM 739 CA PRO A 825 8.151 2.164 4.402 1.00 0.00 C ATOM 740 C PRO A 825 7.438 1.034 3.668 1.00 0.00 C ATOM 741 O PRO A 825 8.005 0.410 2.770 1.00 0.00 O ATOM 742 CB PRO A 825 8.771 1.648 5.704 1.00 0.00 C ATOM 743 CG PRO A 825 7.755 1.946 6.751 1.00 0.00 C ATOM 744 CD PRO A 825 7.078 3.218 6.322 1.00 0.00 C ATOM 0 HA PRO A 825 8.880 2.550 3.690 1.00 0.00 H new ATOM 0 HB2 PRO A 825 8.979 0.580 5.647 1.00 0.00 H new ATOM 0 HB3 PRO A 825 9.717 2.146 5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 825 7.036 1.132 6.839 1.00 0.00 H new ATOM 0 HG3 PRO A 825 8.224 2.064 7.728 1.00 0.00 H new ATOM 0 HD2 PRO A 825 6.030 3.236 6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 825 7.551 4.094 6.765 1.00 0.00 H new ATOM 752 N ARG A 826 6.193 0.776 4.054 1.00 0.00 N ATOM 753 CA ARG A 826 5.403 -0.280 3.432 1.00 0.00 C ATOM 754 C ARG A 826 5.214 -0.011 1.941 1.00 0.00 C ATOM 755 O ARG A 826 5.216 -0.936 1.128 1.00 0.00 O ATOM 756 CB ARG A 826 4.041 -0.398 4.117 1.00 0.00 C ATOM 757 CG ARG A 826 4.128 -0.780 5.585 1.00 0.00 C ATOM 758 CD ARG A 826 2.748 -0.966 6.195 1.00 0.00 C ATOM 759 NE ARG A 826 2.199 0.290 6.700 1.00 0.00 N ATOM 760 CZ ARG A 826 1.260 0.357 7.638 1.00 0.00 C ATOM 761 NH1 ARG A 826 0.768 -0.754 8.169 1.00 0.00 N ATOM 762 NH2 ARG A 826 0.811 1.537 8.045 1.00 0.00 N ATOM 0 H ARG A 826 5.709 1.284 4.795 1.00 0.00 H new ATOM 0 HA ARG A 826 5.943 -1.220 3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 826 3.516 0.553 4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 826 3.443 -1.143 3.592 1.00 0.00 H new ATOM 0 HG2 ARG A 826 4.700 -1.702 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 826 4.668 -0.007 6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 826 2.074 -1.381 5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 826 2.806 -1.689 7.008 1.00 0.00 H new ATOM 0 HE ARG A 826 2.556 1.163 6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 826 1.110 -1.663 7.858 1.00 0.00 H new ATOM 0 HH12 ARG A 826 0.047 -0.700 8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 826 1.186 2.394 7.638 1.00 0.00 H new ATOM 0 HH22 ARG A 826 0.090 1.588 8.765 1.00 0.00 H new ATOM 776 N TYR A 827 5.051 1.260 1.591 1.00 0.00 N ATOM 777 CA TYR A 827 4.858 1.650 0.200 1.00 0.00 C ATOM 778 C TYR A 827 6.055 1.241 -0.652 1.00 0.00 C ATOM 779 O TYR A 827 5.926 1.001 -1.853 1.00 0.00 O ATOM 780 CB TYR A 827 4.637 3.160 0.098 1.00 0.00 C ATOM 781 CG TYR A 827 4.896 3.718 -1.284 1.00 0.00 C ATOM 782 CD1 TYR A 827 6.180 4.069 -1.684 1.00 0.00 C ATOM 783 CD2 TYR A 827 3.857 3.893 -2.189 1.00 0.00 C ATOM 784 CE1 TYR A 827 6.420 4.580 -2.944 1.00 0.00 C ATOM 785 CE2 TYR A 827 4.089 4.402 -3.453 1.00 0.00 C ATOM 786 CZ TYR A 827 5.372 4.744 -3.825 1.00 0.00 C ATOM 787 OH TYR A 827 5.608 5.251 -5.083 1.00 0.00 O ATOM 0 H TYR A 827 5.049 2.037 2.251 1.00 0.00 H new ATOM 0 HA TYR A 827 3.975 1.134 -0.176 1.00 0.00 H new ATOM 0 HB2 TYR A 827 3.611 3.389 0.387 1.00 0.00 H new ATOM 0 HB3 TYR A 827 5.289 3.663 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 827 7.004 3.940 -0.998 1.00 0.00 H new ATOM 0 HD2 TYR A 827 2.851 3.627 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 827 7.424 4.850 -3.238 1.00 0.00 H new ATOM 0 HE2 TYR A 827 3.270 4.531 -4.145 1.00 0.00 H new ATOM 0 HH TYR A 827 4.764 5.302 -5.579 1.00 0.00 H new ATOM 797 N LYS A 828 7.222 1.163 -0.022 1.00 0.00 N ATOM 798 CA LYS A 828 8.445 0.781 -0.719 1.00 0.00 C ATOM 799 C LYS A 828 8.459 -0.716 -1.012 1.00 0.00 C ATOM 800 O LYS A 828 9.084 -1.164 -1.972 1.00 0.00 O ATOM 801 CB LYS A 828 9.671 1.161 0.114 1.00 0.00 C ATOM 802 CG LYS A 828 9.932 2.656 0.166 1.00 0.00 C ATOM 803 CD LYS A 828 10.768 3.035 1.376 1.00 0.00 C ATOM 804 CE LYS A 828 12.250 2.798 1.126 1.00 0.00 C ATOM 805 NZ LYS A 828 12.889 3.957 0.443 1.00 0.00 N ATOM 0 H LYS A 828 7.347 1.359 0.971 1.00 0.00 H new ATOM 0 HA LYS A 828 8.477 1.319 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 828 9.539 0.788 1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 828 10.548 0.662 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 828 10.445 2.968 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 828 8.983 3.191 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 828 10.602 4.084 1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 828 10.446 2.453 2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 828 12.753 2.613 2.075 1.00 0.00 H new ATOM 0 HE3 LYS A 828 12.377 1.903 0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 828 13.898 3.757 0.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 828 12.426 4.118 -0.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 828 12.790 4.806 1.035 1.00 0.00 H new ATOM 819 N ALA A 829 7.766 -1.484 -0.177 1.00 0.00 N ATOM 820 CA ALA A 829 7.697 -2.930 -0.349 1.00 0.00 C ATOM 821 C ALA A 829 7.447 -3.298 -1.807 1.00 0.00 C ATOM 822 O ALA A 829 8.143 -4.142 -2.374 1.00 0.00 O ATOM 823 CB ALA A 829 6.610 -3.516 0.539 1.00 0.00 C ATOM 0 H ALA A 829 7.245 -1.129 0.625 1.00 0.00 H new ATOM 0 HA ALA A 829 8.658 -3.352 -0.055 1.00 0.00 H new ATOM 0 HB1 ALA A 829 6.570 -4.596 0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 829 6.833 -3.292 1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 829 5.647 -3.080 0.272 1.00 0.00 H new ATOM 829 N VAL A 830 6.448 -2.661 -2.411 1.00 0.00 N ATOM 830 CA VAL A 830 6.106 -2.922 -3.804 1.00 0.00 C ATOM 831 C VAL A 830 7.140 -2.316 -4.746 1.00 0.00 C ATOM 832 O VAL A 830 7.512 -1.150 -4.609 1.00 0.00 O ATOM 833 CB VAL A 830 4.716 -2.360 -4.155 1.00 0.00 C ATOM 834 CG1 VAL A 830 4.232 -2.924 -5.483 1.00 0.00 C ATOM 835 CG2 VAL A 830 3.723 -2.664 -3.044 1.00 0.00 C ATOM 0 H VAL A 830 5.862 -1.961 -1.957 1.00 0.00 H new ATOM 0 HA VAL A 830 6.094 -4.005 -3.930 1.00 0.00 H new ATOM 0 HB VAL A 830 4.795 -1.277 -4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 830 3.248 -2.516 -5.715 1.00 0.00 H new ATOM 0 HG12 VAL A 830 4.933 -2.651 -6.272 1.00 0.00 H new ATOM 0 HG13 VAL A 830 4.167 -4.010 -5.415 1.00 0.00 H new ATOM 0 HG21 VAL A 830 2.746 -2.260 -3.309 1.00 0.00 H new ATOM 0 HG22 VAL A 830 3.645 -3.743 -2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 830 4.065 -2.207 -2.115 1.00 0.00 H new ATOM 845 N ASP A 831 7.600 -3.114 -5.704 1.00 0.00 N ATOM 846 CA ASP A 831 8.590 -2.656 -6.671 1.00 0.00 C ATOM 847 C ASP A 831 7.918 -2.197 -7.961 1.00 0.00 C ATOM 848 O ASP A 831 8.126 -1.072 -8.415 1.00 0.00 O ATOM 849 CB ASP A 831 9.594 -3.770 -6.972 1.00 0.00 C ATOM 850 CG ASP A 831 10.370 -4.198 -5.742 1.00 0.00 C ATOM 851 OD1 ASP A 831 11.397 -3.557 -5.436 1.00 0.00 O ATOM 852 OD2 ASP A 831 9.950 -5.173 -5.085 1.00 0.00 O ATOM 0 H ASP A 831 7.303 -4.081 -5.831 1.00 0.00 H new ATOM 0 HA ASP A 831 9.120 -1.808 -6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 831 9.065 -4.630 -7.382 1.00 0.00 H new ATOM 0 HB3 ASP A 831 10.291 -3.430 -7.738 1.00 0.00 H new ATOM 857 N SER A 832 7.113 -3.077 -8.548 1.00 0.00 N ATOM 858 CA SER A 832 6.414 -2.765 -9.789 1.00 0.00 C ATOM 859 C SER A 832 5.309 -1.740 -9.547 1.00 0.00 C ATOM 860 O SER A 832 4.299 -2.039 -8.910 1.00 0.00 O ATOM 861 CB SER A 832 5.821 -4.036 -10.399 1.00 0.00 C ATOM 862 OG SER A 832 6.842 -4.931 -10.805 1.00 0.00 O ATOM 0 H SER A 832 6.929 -4.012 -8.184 1.00 0.00 H new ATOM 0 HA SER A 832 7.135 -2.339 -10.486 1.00 0.00 H new ATOM 0 HB2 SER A 832 5.173 -4.524 -9.671 1.00 0.00 H new ATOM 0 HB3 SER A 832 5.199 -3.776 -11.256 1.00 0.00 H new ATOM 0 HG SER A 832 6.437 -5.736 -11.190 1.00 0.00 H new ATOM 868 N SER A 833 5.509 -0.531 -10.061 1.00 0.00 N ATOM 869 CA SER A 833 4.533 0.540 -9.898 1.00 0.00 C ATOM 870 C SER A 833 3.143 0.077 -10.324 1.00 0.00 C ATOM 871 O SER A 833 2.144 0.406 -9.685 1.00 0.00 O ATOM 872 CB SER A 833 4.948 1.765 -10.715 1.00 0.00 C ATOM 873 OG SER A 833 4.932 1.482 -12.103 1.00 0.00 O ATOM 0 H SER A 833 6.338 -0.268 -10.594 1.00 0.00 H new ATOM 0 HA SER A 833 4.499 0.811 -8.843 1.00 0.00 H new ATOM 0 HB2 SER A 833 4.273 2.594 -10.502 1.00 0.00 H new ATOM 0 HB3 SER A 833 5.947 2.083 -10.417 1.00 0.00 H new ATOM 0 HG SER A 833 5.199 2.281 -12.603 1.00 0.00 H new ATOM 879 N SER A 834 3.088 -0.688 -11.409 1.00 0.00 N ATOM 880 CA SER A 834 1.821 -1.194 -11.925 1.00 0.00 C ATOM 881 C SER A 834 0.989 -1.815 -10.807 1.00 0.00 C ATOM 882 O SER A 834 -0.232 -1.666 -10.771 1.00 0.00 O ATOM 883 CB SER A 834 2.070 -2.227 -13.025 1.00 0.00 C ATOM 884 OG SER A 834 2.676 -1.630 -14.158 1.00 0.00 O ATOM 0 H SER A 834 3.906 -0.971 -11.948 1.00 0.00 H new ATOM 0 HA SER A 834 1.266 -0.355 -12.344 1.00 0.00 H new ATOM 0 HB2 SER A 834 2.710 -3.022 -12.643 1.00 0.00 H new ATOM 0 HB3 SER A 834 1.126 -2.689 -13.315 1.00 0.00 H new ATOM 0 HG SER A 834 2.826 -2.312 -14.846 1.00 0.00 H new ATOM 890 N MET A 835 1.660 -2.511 -9.895 1.00 0.00 N ATOM 891 CA MET A 835 0.984 -3.155 -8.775 1.00 0.00 C ATOM 892 C MET A 835 0.348 -2.117 -7.856 1.00 0.00 C ATOM 893 O MET A 835 -0.822 -2.233 -7.489 1.00 0.00 O ATOM 894 CB MET A 835 1.969 -4.018 -7.984 1.00 0.00 C ATOM 895 CG MET A 835 2.695 -5.047 -8.836 1.00 0.00 C ATOM 896 SD MET A 835 1.584 -6.295 -9.514 1.00 0.00 S ATOM 897 CE MET A 835 0.953 -7.039 -8.012 1.00 0.00 C ATOM 0 H MET A 835 2.671 -2.643 -9.910 1.00 0.00 H new ATOM 0 HA MET A 835 0.196 -3.792 -9.176 1.00 0.00 H new ATOM 0 HB2 MET A 835 2.704 -3.371 -7.506 1.00 0.00 H new ATOM 0 HB3 MET A 835 1.431 -4.532 -7.188 1.00 0.00 H new ATOM 0 HG2 MET A 835 3.208 -4.540 -9.653 1.00 0.00 H new ATOM 0 HG3 MET A 835 3.461 -5.536 -8.234 1.00 0.00 H new ATOM 0 HE1 MET A 835 0.863 -8.117 -8.150 1.00 0.00 H new ATOM 0 HE2 MET A 835 1.638 -6.834 -7.189 1.00 0.00 H new ATOM 0 HE3 MET A 835 -0.026 -6.620 -7.782 1.00 0.00 H new ATOM 907 N ARG A 836 1.125 -1.104 -7.487 1.00 0.00 N ATOM 908 CA ARG A 836 0.636 -0.047 -6.610 1.00 0.00 C ATOM 909 C ARG A 836 -0.667 0.542 -7.140 1.00 0.00 C ATOM 910 O ARG A 836 -1.650 0.656 -6.409 1.00 0.00 O ATOM 911 CB ARG A 836 1.687 1.056 -6.471 1.00 0.00 C ATOM 912 CG ARG A 836 2.855 0.676 -5.576 1.00 0.00 C ATOM 913 CD ARG A 836 4.078 1.534 -5.861 1.00 0.00 C ATOM 914 NE ARG A 836 5.142 1.312 -4.885 1.00 0.00 N ATOM 915 CZ ARG A 836 6.360 1.830 -4.996 1.00 0.00 C ATOM 916 NH1 ARG A 836 6.667 2.595 -6.034 1.00 0.00 N ATOM 917 NH2 ARG A 836 7.274 1.582 -4.066 1.00 0.00 N ATOM 0 H ARG A 836 2.095 -0.993 -7.782 1.00 0.00 H new ATOM 0 HA ARG A 836 0.444 -0.484 -5.630 1.00 0.00 H new ATOM 0 HB2 ARG A 836 2.067 1.311 -7.460 1.00 0.00 H new ATOM 0 HB3 ARG A 836 1.211 1.951 -6.072 1.00 0.00 H new ATOM 0 HG2 ARG A 836 2.566 0.789 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 836 3.103 -0.375 -5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 836 4.451 1.312 -6.861 1.00 0.00 H new ATOM 0 HD3 ARG A 836 3.793 2.586 -5.853 1.00 0.00 H new ATOM 0 HE ARG A 836 4.939 0.727 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 836 5.967 2.787 -6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 836 7.603 2.991 -6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 836 7.041 0.994 -3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 836 8.209 1.980 -4.151 1.00 0.00 H new ATOM 931 N GLU A 837 -0.667 0.914 -8.417 1.00 0.00 N ATOM 932 CA GLU A 837 -1.850 1.491 -9.044 1.00 0.00 C ATOM 933 C GLU A 837 -2.975 0.465 -9.132 1.00 0.00 C ATOM 934 O GLU A 837 -4.077 0.691 -8.630 1.00 0.00 O ATOM 935 CB GLU A 837 -1.510 2.013 -10.442 1.00 0.00 C ATOM 936 CG GLU A 837 -1.021 3.451 -10.452 1.00 0.00 C ATOM 937 CD GLU A 837 -0.381 3.840 -11.771 1.00 0.00 C ATOM 938 OE1 GLU A 837 0.631 3.213 -12.147 1.00 0.00 O ATOM 939 OE2 GLU A 837 -0.893 4.771 -12.427 1.00 0.00 O ATOM 0 H GLU A 837 0.139 0.826 -9.036 1.00 0.00 H new ATOM 0 HA GLU A 837 -2.188 2.322 -8.426 1.00 0.00 H new ATOM 0 HB2 GLU A 837 -0.744 1.375 -10.883 1.00 0.00 H new ATOM 0 HB3 GLU A 837 -2.394 1.934 -11.075 1.00 0.00 H new ATOM 0 HG2 GLU A 837 -1.859 4.117 -10.249 1.00 0.00 H new ATOM 0 HG3 GLU A 837 -0.300 3.591 -9.647 1.00 0.00 H new ATOM 946 N ASP A 838 -2.690 -0.663 -9.773 1.00 0.00 N ATOM 947 CA ASP A 838 -3.677 -1.726 -9.927 1.00 0.00 C ATOM 948 C ASP A 838 -4.332 -2.057 -8.589 1.00 0.00 C ATOM 949 O ASP A 838 -5.534 -1.858 -8.408 1.00 0.00 O ATOM 950 CB ASP A 838 -3.023 -2.978 -10.513 1.00 0.00 C ATOM 951 CG ASP A 838 -4.024 -3.886 -11.200 1.00 0.00 C ATOM 952 OD1 ASP A 838 -4.992 -3.363 -11.790 1.00 0.00 O ATOM 953 OD2 ASP A 838 -3.840 -5.120 -11.147 1.00 0.00 O ATOM 0 H ASP A 838 -1.783 -0.865 -10.195 1.00 0.00 H new ATOM 0 HA ASP A 838 -4.449 -1.375 -10.612 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -2.255 -2.683 -11.227 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -2.523 -3.530 -9.717 1.00 0.00 H new ATOM 958 N LEU A 839 -3.534 -2.564 -7.656 1.00 0.00 N ATOM 959 CA LEU A 839 -4.036 -2.925 -6.334 1.00 0.00 C ATOM 960 C LEU A 839 -4.906 -1.811 -5.759 1.00 0.00 C ATOM 961 O LEU A 839 -6.029 -2.053 -5.317 1.00 0.00 O ATOM 962 CB LEU A 839 -2.871 -3.217 -5.387 1.00 0.00 C ATOM 963 CG LEU A 839 -2.156 -4.552 -5.595 1.00 0.00 C ATOM 964 CD1 LEU A 839 -0.884 -4.613 -4.763 1.00 0.00 C ATOM 965 CD2 LEU A 839 -3.078 -5.712 -5.248 1.00 0.00 C ATOM 0 H LEU A 839 -2.537 -2.735 -7.790 1.00 0.00 H new ATOM 0 HA LEU A 839 -4.647 -3.822 -6.437 1.00 0.00 H new ATOM 0 HB2 LEU A 839 -2.139 -2.416 -5.486 1.00 0.00 H new ATOM 0 HB3 LEU A 839 -3.244 -3.183 -4.363 1.00 0.00 H new ATOM 0 HG LEU A 839 -1.882 -4.634 -6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 839 -0.389 -5.571 -4.924 1.00 0.00 H new ATOM 0 HD12 LEU A 839 -0.216 -3.805 -5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 839 -1.134 -4.507 -3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 839 -2.552 -6.654 -5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 839 -3.384 -5.634 -4.205 1.00 0.00 H new ATOM 0 HD23 LEU A 839 -3.960 -5.680 -5.888 1.00 0.00 H new ATOM 977 N PHE A 840 -4.380 -0.591 -5.771 1.00 0.00 N ATOM 978 CA PHE A 840 -5.110 0.561 -5.252 1.00 0.00 C ATOM 979 C PHE A 840 -6.477 0.684 -5.919 1.00 0.00 C ATOM 980 O PHE A 840 -7.513 0.578 -5.262 1.00 0.00 O ATOM 981 CB PHE A 840 -4.305 1.843 -5.474 1.00 0.00 C ATOM 982 CG PHE A 840 -5.035 3.088 -5.060 1.00 0.00 C ATOM 983 CD1 PHE A 840 -5.168 3.417 -3.721 1.00 0.00 C ATOM 984 CD2 PHE A 840 -5.589 3.930 -6.011 1.00 0.00 C ATOM 985 CE1 PHE A 840 -5.840 4.562 -3.337 1.00 0.00 C ATOM 986 CE2 PHE A 840 -6.261 5.077 -5.633 1.00 0.00 C ATOM 987 CZ PHE A 840 -6.388 5.393 -4.294 1.00 0.00 C ATOM 0 H PHE A 840 -3.452 -0.374 -6.134 1.00 0.00 H new ATOM 0 HA PHE A 840 -5.259 0.414 -4.182 1.00 0.00 H new ATOM 0 HB2 PHE A 840 -3.371 1.777 -4.917 1.00 0.00 H new ATOM 0 HB3 PHE A 840 -4.042 1.919 -6.529 1.00 0.00 H new ATOM 0 HD1 PHE A 840 -4.741 2.771 -2.968 1.00 0.00 H new ATOM 0 HD2 PHE A 840 -5.495 3.687 -7.059 1.00 0.00 H new ATOM 0 HE1 PHE A 840 -5.936 4.807 -2.289 1.00 0.00 H new ATOM 0 HE2 PHE A 840 -6.687 5.726 -6.384 1.00 0.00 H new ATOM 0 HZ PHE A 840 -6.915 6.288 -3.997 1.00 0.00 H new ATOM 997 N LYS A 841 -6.472 0.909 -7.228 1.00 0.00 N ATOM 998 CA LYS A 841 -7.710 1.047 -7.986 1.00 0.00 C ATOM 999 C LYS A 841 -8.703 -0.047 -7.608 1.00 0.00 C ATOM 1000 O LYS A 841 -9.892 0.217 -7.432 1.00 0.00 O ATOM 1001 CB LYS A 841 -7.421 0.992 -9.488 1.00 0.00 C ATOM 1002 CG LYS A 841 -6.798 2.265 -10.034 1.00 0.00 C ATOM 1003 CD LYS A 841 -6.027 2.002 -11.317 1.00 0.00 C ATOM 1004 CE LYS A 841 -5.030 3.115 -11.606 1.00 0.00 C ATOM 1005 NZ LYS A 841 -4.468 3.012 -12.981 1.00 0.00 N ATOM 0 H LYS A 841 -5.624 1.000 -7.787 1.00 0.00 H new ATOM 0 HA LYS A 841 -8.151 2.014 -7.742 1.00 0.00 H new ATOM 0 HB2 LYS A 841 -6.753 0.155 -9.691 1.00 0.00 H new ATOM 0 HB3 LYS A 841 -8.351 0.795 -10.021 1.00 0.00 H new ATOM 0 HG2 LYS A 841 -7.579 3.002 -10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 841 -6.129 2.693 -9.288 1.00 0.00 H new ATOM 0 HD2 LYS A 841 -5.500 1.051 -11.238 1.00 0.00 H new ATOM 0 HD3 LYS A 841 -6.724 1.911 -12.150 1.00 0.00 H new ATOM 0 HE2 LYS A 841 -5.519 4.081 -11.485 1.00 0.00 H new ATOM 0 HE3 LYS A 841 -4.219 3.075 -10.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 841 -3.793 3.788 -13.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 841 -3.979 2.100 -13.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 841 -5.238 3.076 -13.677 1.00 0.00 H new ATOM 1019 N GLN A 842 -8.207 -1.274 -7.485 1.00 0.00 N ATOM 1020 CA GLN A 842 -9.053 -2.407 -7.127 1.00 0.00 C ATOM 1021 C GLN A 842 -9.807 -2.135 -5.830 1.00 0.00 C ATOM 1022 O GLN A 842 -11.037 -2.178 -5.795 1.00 0.00 O ATOM 1023 CB GLN A 842 -8.209 -3.675 -6.984 1.00 0.00 C ATOM 1024 CG GLN A 842 -7.927 -4.370 -8.306 1.00 0.00 C ATOM 1025 CD GLN A 842 -7.555 -5.829 -8.131 1.00 0.00 C ATOM 1026 OE1 GLN A 842 -8.423 -6.700 -8.068 1.00 0.00 O ATOM 1027 NE2 GLN A 842 -6.258 -6.104 -8.050 1.00 0.00 N ATOM 0 H GLN A 842 -7.225 -1.509 -7.628 1.00 0.00 H new ATOM 0 HA GLN A 842 -9.781 -2.551 -7.925 1.00 0.00 H new ATOM 0 HB2 GLN A 842 -7.262 -3.420 -6.508 1.00 0.00 H new ATOM 0 HB3 GLN A 842 -8.722 -4.370 -6.320 1.00 0.00 H new ATOM 0 HG2 GLN A 842 -8.807 -4.298 -8.945 1.00 0.00 H new ATOM 0 HG3 GLN A 842 -7.117 -3.852 -8.819 1.00 0.00 H new ATOM 0 HE21 GLN A 842 -5.572 -5.351 -8.107 1.00 0.00 H new ATOM 0 HE22 GLN A 842 -5.948 -7.068 -7.931 1.00 0.00 H new ATOM 1036 N TYR A 843 -9.062 -1.855 -4.766 1.00 0.00 N ATOM 1037 CA TYR A 843 -9.661 -1.579 -3.465 1.00 0.00 C ATOM 1038 C TYR A 843 -10.752 -0.519 -3.582 1.00 0.00 C ATOM 1039 O TYR A 843 -11.895 -0.742 -3.180 1.00 0.00 O ATOM 1040 CB TYR A 843 -8.590 -1.118 -2.475 1.00 0.00 C ATOM 1041 CG TYR A 843 -9.000 -1.266 -1.028 1.00 0.00 C ATOM 1042 CD1 TYR A 843 -9.859 -0.352 -0.431 1.00 0.00 C ATOM 1043 CD2 TYR A 843 -8.527 -2.321 -0.256 1.00 0.00 C ATOM 1044 CE1 TYR A 843 -10.235 -0.483 0.892 1.00 0.00 C ATOM 1045 CE2 TYR A 843 -8.899 -2.460 1.067 1.00 0.00 C ATOM 1046 CZ TYR A 843 -9.753 -1.539 1.636 1.00 0.00 C ATOM 1047 OH TYR A 843 -10.126 -1.674 2.954 1.00 0.00 O ATOM 0 H TYR A 843 -8.043 -1.813 -4.779 1.00 0.00 H new ATOM 0 HA TYR A 843 -10.113 -2.501 -3.098 1.00 0.00 H new ATOM 0 HB2 TYR A 843 -7.678 -1.691 -2.646 1.00 0.00 H new ATOM 0 HB3 TYR A 843 -8.351 -0.073 -2.671 1.00 0.00 H new ATOM 0 HD1 TYR A 843 -10.240 0.476 -1.011 1.00 0.00 H new ATOM 0 HD2 TYR A 843 -7.857 -3.044 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 843 -10.903 0.238 1.341 1.00 0.00 H new ATOM 0 HE2 TYR A 843 -8.523 -3.286 1.653 1.00 0.00 H new ATOM 0 HH TYR A 843 -9.700 -2.470 3.335 1.00 0.00 H new ATOM 1057 N ILE A 844 -10.391 0.634 -4.135 1.00 0.00 N ATOM 1058 CA ILE A 844 -11.339 1.728 -4.306 1.00 0.00 C ATOM 1059 C ILE A 844 -12.607 1.252 -5.007 1.00 0.00 C ATOM 1060 O ILE A 844 -13.718 1.551 -4.570 1.00 0.00 O ATOM 1061 CB ILE A 844 -10.722 2.885 -5.115 1.00 0.00 C ATOM 1062 CG1 ILE A 844 -9.525 3.477 -4.368 1.00 0.00 C ATOM 1063 CG2 ILE A 844 -11.767 3.957 -5.385 1.00 0.00 C ATOM 1064 CD1 ILE A 844 -9.793 3.732 -2.901 1.00 0.00 C ATOM 0 H ILE A 844 -9.449 0.835 -4.472 1.00 0.00 H new ATOM 0 HA ILE A 844 -11.591 2.087 -3.308 1.00 0.00 H new ATOM 0 HB ILE A 844 -10.373 2.495 -6.071 1.00 0.00 H new ATOM 0 HG12 ILE A 844 -8.677 2.798 -4.461 1.00 0.00 H new ATOM 0 HG13 ILE A 844 -9.237 4.414 -4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 844 -11.317 4.768 -5.957 1.00 0.00 H new ATOM 0 HG22 ILE A 844 -12.592 3.526 -5.953 1.00 0.00 H new ATOM 0 HG23 ILE A 844 -12.142 4.346 -4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 844 -8.901 4.151 -2.436 1.00 0.00 H new ATOM 0 HD12 ILE A 844 -10.620 4.435 -2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 844 -10.051 2.794 -2.410 1.00 0.00 H new ATOM 1076 N GLU A 845 -12.432 0.509 -6.095 1.00 0.00 N ATOM 1077 CA GLU A 845 -13.563 -0.009 -6.855 1.00 0.00 C ATOM 1078 C GLU A 845 -14.536 -0.753 -5.945 1.00 0.00 C ATOM 1079 O GLU A 845 -15.752 -0.602 -6.061 1.00 0.00 O ATOM 1080 CB GLU A 845 -13.076 -0.939 -7.968 1.00 0.00 C ATOM 1081 CG GLU A 845 -12.536 -0.205 -9.183 1.00 0.00 C ATOM 1082 CD GLU A 845 -13.612 0.562 -9.927 1.00 0.00 C ATOM 1083 OE1 GLU A 845 -14.797 0.188 -9.805 1.00 0.00 O ATOM 1084 OE2 GLU A 845 -13.269 1.534 -10.631 1.00 0.00 O ATOM 0 H GLU A 845 -11.519 0.253 -6.470 1.00 0.00 H new ATOM 0 HA GLU A 845 -14.085 0.837 -7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 845 -12.296 -1.589 -7.571 1.00 0.00 H new ATOM 0 HB3 GLU A 845 -13.900 -1.582 -8.279 1.00 0.00 H new ATOM 0 HG2 GLU A 845 -11.755 0.486 -8.868 1.00 0.00 H new ATOM 0 HG3 GLU A 845 -12.073 -0.923 -9.860 1.00 0.00 H new ATOM 1091 N LYS A 846 -13.991 -1.557 -5.038 1.00 0.00 N ATOM 1092 CA LYS A 846 -14.808 -2.325 -4.106 1.00 0.00 C ATOM 1093 C LYS A 846 -15.601 -1.400 -3.188 1.00 0.00 C ATOM 1094 O LYS A 846 -16.801 -1.588 -2.989 1.00 0.00 O ATOM 1095 CB LYS A 846 -13.927 -3.256 -3.271 1.00 0.00 C ATOM 1096 CG LYS A 846 -14.708 -4.319 -2.517 1.00 0.00 C ATOM 1097 CD LYS A 846 -13.829 -5.052 -1.517 1.00 0.00 C ATOM 1098 CE LYS A 846 -14.394 -6.423 -1.180 1.00 0.00 C ATOM 1099 NZ LYS A 846 -13.332 -7.365 -0.730 1.00 0.00 N ATOM 0 H LYS A 846 -12.986 -1.694 -4.929 1.00 0.00 H new ATOM 0 HA LYS A 846 -15.511 -2.923 -4.686 1.00 0.00 H new ATOM 0 HB2 LYS A 846 -13.205 -3.744 -3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 846 -13.358 -2.660 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 846 -15.545 -3.855 -1.996 1.00 0.00 H new ATOM 0 HG3 LYS A 846 -15.129 -5.033 -3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 846 -12.824 -5.161 -1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 846 -13.740 -4.460 -0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 846 -15.146 -6.323 -0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 846 -14.897 -6.834 -2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 846 -13.757 -8.288 -0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 846 -12.627 -7.480 -1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 846 -12.869 -6.986 0.120 1.00 0.00 H new ATOM 1113 N ILE A 847 -14.923 -0.401 -2.633 1.00 0.00 N ATOM 1114 CA ILE A 847 -15.565 0.554 -1.739 1.00 0.00 C ATOM 1115 C ILE A 847 -16.791 1.182 -2.394 1.00 0.00 C ATOM 1116 O ILE A 847 -17.920 0.971 -1.952 1.00 0.00 O ATOM 1117 CB ILE A 847 -14.594 1.671 -1.316 1.00 0.00 C ATOM 1118 CG1 ILE A 847 -13.380 1.077 -0.597 1.00 0.00 C ATOM 1119 CG2 ILE A 847 -15.302 2.680 -0.425 1.00 0.00 C ATOM 1120 CD1 ILE A 847 -12.280 2.082 -0.339 1.00 0.00 C ATOM 0 H ILE A 847 -13.929 -0.232 -2.787 1.00 0.00 H new ATOM 0 HA ILE A 847 -15.873 -0.002 -0.853 1.00 0.00 H new ATOM 0 HB ILE A 847 -14.246 2.187 -2.211 1.00 0.00 H new ATOM 0 HG12 ILE A 847 -13.703 0.652 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 847 -12.980 0.257 -1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 847 -14.602 3.463 -0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 847 -16.137 3.123 -0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 847 -15.676 2.178 0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 847 -11.452 1.592 0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 847 -11.930 2.490 -1.287 1.00 0.00 H new ATOM 0 HD13 ILE A 847 -12.664 2.890 0.283 1.00 0.00 H new ATOM 1132 N ALA A 848 -16.560 1.952 -3.451 1.00 0.00 N ATOM 1133 CA ALA A 848 -17.645 2.608 -4.170 1.00 0.00 C ATOM 1134 C ALA A 848 -18.743 1.614 -4.533 1.00 0.00 C ATOM 1135 O ALA A 848 -19.929 1.890 -4.353 1.00 0.00 O ATOM 1136 CB ALA A 848 -17.113 3.289 -5.422 1.00 0.00 C ATOM 0 H ALA A 848 -15.631 2.137 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 848 -18.077 3.364 -3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 848 -17.934 3.775 -5.949 1.00 0.00 H new ATOM 0 HB2 ALA A 848 -16.370 4.035 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 848 -16.653 2.546 -6.073 1.00 0.00 H new