USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=17 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 818 LYS NZ :NH3+ 161:sc= 0.842 (180deg=-0.0138) USER MOD Set 1.2: A 827 TYR OH : rot 150:sc= 0.739 USER MOD Set 2.1: A 804 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 843 TYR OH : rot 180:sc= -0.642 USER MOD Single : A 794 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0281) 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= -2.87! C(o=-2.9!,f=-5.3!) USER MOD Single : A 806 HIS : no HE2:sc= -0.801 K(o=-0.8,f=-2.5!) USER MOD Single : A 807 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-7.2!) USER MOD Single : A 810 SER OG : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc=-0.000825 X(o=-0.00082,f=0) USER MOD Single : A 812 SER OG : rot -130:sc= 0.865 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 -54:sc= 0.00652 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 USER MOD Single : A 834 SER OG : rot 180:sc= 0 USER MOD Single : A 835 MET CE :methyl -160:sc= -0.0658 (180deg=-0.484) USER MOD Single : A 841 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 842 GLN : amide:sc= -0.25 X(o=-0.25,f=0) USER MOD Single : A 846 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.104) USER MOD ----------------------------------------------------------------- ATOM 208 N GLU A 793 2.441 -12.248 -1.842 1.00 0.00 N ATOM 209 CA GLU A 793 1.239 -12.243 -1.015 1.00 0.00 C ATOM 210 C GLU A 793 1.389 -11.277 0.156 1.00 0.00 C ATOM 211 O GLU A 793 0.605 -10.340 0.308 1.00 0.00 O ATOM 212 CB GLU A 793 0.946 -13.652 -0.495 1.00 0.00 C ATOM 213 CG GLU A 793 -0.340 -13.749 0.307 1.00 0.00 C ATOM 214 CD GLU A 793 -1.567 -13.896 -0.572 1.00 0.00 C ATOM 215 OE1 GLU A 793 -1.540 -14.739 -1.493 1.00 0.00 O ATOM 216 OE2 GLU A 793 -2.554 -13.167 -0.339 1.00 0.00 O ATOM 0 HA GLU A 793 0.404 -11.911 -1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 793 0.890 -14.338 -1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 793 1.778 -13.981 0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 793 -0.278 -14.601 0.984 1.00 0.00 H new ATOM 0 HG3 GLU A 793 -0.446 -12.858 0.926 1.00 0.00 H new ATOM 223 N LYS A 794 2.402 -11.512 0.984 1.00 0.00 N ATOM 224 CA LYS A 794 2.657 -10.664 2.142 1.00 0.00 C ATOM 225 C LYS A 794 2.638 -9.190 1.752 1.00 0.00 C ATOM 226 O LYS A 794 1.828 -8.415 2.261 1.00 0.00 O ATOM 227 CB LYS A 794 4.007 -11.019 2.772 1.00 0.00 C ATOM 228 CG LYS A 794 4.369 -10.148 3.962 1.00 0.00 C ATOM 229 CD LYS A 794 3.459 -10.418 5.148 1.00 0.00 C ATOM 230 CE LYS A 794 3.977 -11.568 5.998 1.00 0.00 C ATOM 231 NZ LYS A 794 5.131 -11.157 6.844 1.00 0.00 N ATOM 0 H LYS A 794 3.060 -12.284 0.874 1.00 0.00 H new ATOM 0 HA LYS A 794 1.865 -10.839 2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 794 3.988 -12.062 3.088 1.00 0.00 H new ATOM 0 HB3 LYS A 794 4.787 -10.929 2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 794 5.405 -10.333 4.247 1.00 0.00 H new ATOM 0 HG3 LYS A 794 4.299 -9.097 3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 794 3.380 -9.519 5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 794 2.455 -10.651 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 794 3.174 -11.939 6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 794 4.277 -12.392 5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 794 5.368 -11.925 7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 794 5.952 -10.956 6.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 794 4.880 -10.303 7.382 1.00 0.00 H new ATOM 245 N ILE A 795 3.533 -8.810 0.846 1.00 0.00 N ATOM 246 CA ILE A 795 3.616 -7.430 0.386 1.00 0.00 C ATOM 247 C ILE A 795 2.230 -6.861 0.101 1.00 0.00 C ATOM 248 O ILE A 795 1.865 -5.801 0.609 1.00 0.00 O ATOM 249 CB ILE A 795 4.479 -7.310 -0.883 1.00 0.00 C ATOM 250 CG1 ILE A 795 5.895 -7.823 -0.614 1.00 0.00 C ATOM 251 CG2 ILE A 795 4.515 -5.867 -1.365 1.00 0.00 C ATOM 252 CD1 ILE A 795 6.570 -8.404 -1.837 1.00 0.00 C ATOM 0 H ILE A 795 4.211 -9.439 0.416 1.00 0.00 H new ATOM 0 HA ILE A 795 4.083 -6.858 1.188 1.00 0.00 H new ATOM 0 HB ILE A 795 4.034 -7.923 -1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 795 6.502 -7.004 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 795 5.855 -8.584 0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 795 5.129 -5.799 -2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 795 3.502 -5.534 -1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 795 4.939 -5.234 -0.586 1.00 0.00 H new ATOM 0 HD11 ILE A 795 7.570 -8.748 -1.572 1.00 0.00 H new ATOM 0 HD12 ILE A 795 5.985 -9.244 -2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 795 6.642 -7.639 -2.610 1.00 0.00 H new ATOM 264 N LYS A 796 1.460 -7.575 -0.714 1.00 0.00 N ATOM 265 CA LYS A 796 0.112 -7.145 -1.065 1.00 0.00 C ATOM 266 C LYS A 796 -0.722 -6.891 0.186 1.00 0.00 C ATOM 267 O LYS A 796 -1.361 -5.848 0.317 1.00 0.00 O ATOM 268 CB LYS A 796 -0.570 -8.199 -1.941 1.00 0.00 C ATOM 269 CG LYS A 796 -2.052 -7.944 -2.156 1.00 0.00 C ATOM 270 CD LYS A 796 -2.714 -9.097 -2.893 1.00 0.00 C ATOM 271 CE LYS A 796 -2.402 -9.060 -4.381 1.00 0.00 C ATOM 272 NZ LYS A 796 -2.755 -10.341 -5.053 1.00 0.00 N ATOM 0 H LYS A 796 1.747 -8.454 -1.144 1.00 0.00 H new ATOM 0 HA LYS A 796 0.189 -6.212 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 796 -0.071 -8.232 -2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 796 -0.441 -9.179 -1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 796 -2.541 -7.798 -1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 796 -2.185 -7.023 -2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 796 -2.373 -10.043 -2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 796 -3.793 -9.053 -2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 796 -2.951 -8.242 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 796 -1.341 -8.855 -4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 796 -2.527 -10.276 -6.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 796 -2.212 -11.118 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 796 -3.772 -10.525 -4.938 1.00 0.00 H new ATOM 286 N SER A 797 -0.710 -7.852 1.104 1.00 0.00 N ATOM 287 CA SER A 797 -1.468 -7.734 2.345 1.00 0.00 C ATOM 288 C SER A 797 -1.157 -6.416 3.047 1.00 0.00 C ATOM 289 O SER A 797 -2.059 -5.636 3.354 1.00 0.00 O ATOM 290 CB SER A 797 -1.152 -8.908 3.274 1.00 0.00 C ATOM 291 OG SER A 797 -1.980 -8.884 4.424 1.00 0.00 O ATOM 0 H SER A 797 -0.184 -8.721 1.012 1.00 0.00 H new ATOM 0 HA SER A 797 -2.529 -7.752 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 797 -1.293 -9.847 2.739 1.00 0.00 H new ATOM 0 HB3 SER A 797 -0.105 -8.867 3.575 1.00 0.00 H new ATOM 0 HG SER A 797 -1.760 -9.645 5.001 1.00 0.00 H new ATOM 297 N ASP A 798 0.125 -6.175 3.299 1.00 0.00 N ATOM 298 CA ASP A 798 0.557 -4.952 3.965 1.00 0.00 C ATOM 299 C ASP A 798 0.087 -3.720 3.197 1.00 0.00 C ATOM 300 O ASP A 798 -0.345 -2.732 3.791 1.00 0.00 O ATOM 301 CB ASP A 798 2.080 -4.932 4.104 1.00 0.00 C ATOM 302 CG ASP A 798 2.539 -4.169 5.331 1.00 0.00 C ATOM 303 OD1 ASP A 798 1.677 -3.603 6.035 1.00 0.00 O ATOM 304 OD2 ASP A 798 3.761 -4.136 5.586 1.00 0.00 O ATOM 0 H ASP A 798 0.883 -6.811 3.052 1.00 0.00 H new ATOM 0 HA ASP A 798 0.109 -4.931 4.959 1.00 0.00 H new ATOM 0 HB2 ASP A 798 2.451 -5.956 4.157 1.00 0.00 H new ATOM 0 HB3 ASP A 798 2.517 -4.480 3.214 1.00 0.00 H new ATOM 309 N PHE A 799 0.176 -3.786 1.872 1.00 0.00 N ATOM 310 CA PHE A 799 -0.238 -2.676 1.022 1.00 0.00 C ATOM 311 C PHE A 799 -1.691 -2.296 1.293 1.00 0.00 C ATOM 312 O PHE A 799 -1.993 -1.148 1.621 1.00 0.00 O ATOM 313 CB PHE A 799 -0.062 -3.042 -0.453 1.00 0.00 C ATOM 314 CG PHE A 799 -0.058 -1.852 -1.370 1.00 0.00 C ATOM 315 CD1 PHE A 799 0.913 -0.872 -1.251 1.00 0.00 C ATOM 316 CD2 PHE A 799 -1.027 -1.714 -2.351 1.00 0.00 C ATOM 317 CE1 PHE A 799 0.918 0.224 -2.092 1.00 0.00 C ATOM 318 CE2 PHE A 799 -1.027 -0.621 -3.196 1.00 0.00 C ATOM 319 CZ PHE A 799 -0.053 0.349 -3.067 1.00 0.00 C ATOM 0 H PHE A 799 0.531 -4.596 1.364 1.00 0.00 H new ATOM 0 HA PHE A 799 0.393 -1.818 1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 799 0.874 -3.587 -0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 799 -0.865 -3.717 -0.750 1.00 0.00 H new ATOM 0 HD1 PHE A 799 1.675 -0.966 -0.492 1.00 0.00 H new ATOM 0 HD2 PHE A 799 -1.791 -2.470 -2.456 1.00 0.00 H new ATOM 0 HE1 PHE A 799 1.680 0.982 -1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 799 -1.788 -0.525 -3.956 1.00 0.00 H new ATOM 0 HZ PHE A 799 -0.050 1.204 -3.727 1.00 0.00 H new ATOM 329 N PHE A 800 -2.587 -3.267 1.153 1.00 0.00 N ATOM 330 CA PHE A 800 -4.008 -3.035 1.380 1.00 0.00 C ATOM 331 C PHE A 800 -4.244 -2.410 2.752 1.00 0.00 C ATOM 332 O PHE A 800 -5.005 -1.451 2.885 1.00 0.00 O ATOM 333 CB PHE A 800 -4.786 -4.348 1.265 1.00 0.00 C ATOM 334 CG PHE A 800 -5.064 -4.757 -0.153 1.00 0.00 C ATOM 335 CD1 PHE A 800 -5.556 -3.841 -1.069 1.00 0.00 C ATOM 336 CD2 PHE A 800 -4.835 -6.059 -0.570 1.00 0.00 C ATOM 337 CE1 PHE A 800 -5.813 -4.215 -2.374 1.00 0.00 C ATOM 338 CE2 PHE A 800 -5.089 -6.438 -1.874 1.00 0.00 C ATOM 339 CZ PHE A 800 -5.580 -5.515 -2.777 1.00 0.00 C ATOM 0 H PHE A 800 -2.354 -4.223 0.883 1.00 0.00 H new ATOM 0 HA PHE A 800 -4.364 -2.342 0.618 1.00 0.00 H new ATOM 0 HB2 PHE A 800 -4.223 -5.139 1.759 1.00 0.00 H new ATOM 0 HB3 PHE A 800 -5.731 -4.249 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 800 -5.741 -2.823 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 800 -4.454 -6.785 0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 800 -6.196 -3.491 -3.078 1.00 0.00 H new ATOM 0 HE2 PHE A 800 -4.904 -7.455 -2.187 1.00 0.00 H new ATOM 0 HZ PHE A 800 -5.781 -5.810 -3.796 1.00 0.00 H new ATOM 349 N GLU A 801 -3.587 -2.960 3.768 1.00 0.00 N ATOM 350 CA GLU A 801 -3.727 -2.457 5.129 1.00 0.00 C ATOM 351 C GLU A 801 -3.533 -0.944 5.173 1.00 0.00 C ATOM 352 O GLU A 801 -4.395 -0.210 5.659 1.00 0.00 O ATOM 353 CB GLU A 801 -2.716 -3.138 6.054 1.00 0.00 C ATOM 354 CG GLU A 801 -3.106 -4.553 6.446 1.00 0.00 C ATOM 355 CD GLU A 801 -2.317 -5.069 7.634 1.00 0.00 C ATOM 356 OE1 GLU A 801 -1.123 -5.388 7.459 1.00 0.00 O ATOM 357 OE2 GLU A 801 -2.895 -5.153 8.738 1.00 0.00 O ATOM 0 H GLU A 801 -2.953 -3.753 3.674 1.00 0.00 H new ATOM 0 HA GLU A 801 -4.736 -2.687 5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 801 -1.744 -3.161 5.561 1.00 0.00 H new ATOM 0 HB3 GLU A 801 -2.601 -2.538 6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 801 -4.170 -4.580 6.682 1.00 0.00 H new ATOM 0 HG3 GLU A 801 -2.951 -5.217 5.596 1.00 0.00 H new ATOM 364 N LEU A 802 -2.397 -0.484 4.661 1.00 0.00 N ATOM 365 CA LEU A 802 -2.088 0.942 4.641 1.00 0.00 C ATOM 366 C LEU A 802 -3.199 1.730 3.954 1.00 0.00 C ATOM 367 O LEU A 802 -3.868 2.554 4.579 1.00 0.00 O ATOM 368 CB LEU A 802 -0.758 1.186 3.927 1.00 0.00 C ATOM 369 CG LEU A 802 -0.448 2.639 3.564 1.00 0.00 C ATOM 370 CD1 LEU A 802 -0.043 3.424 4.802 1.00 0.00 C ATOM 371 CD2 LEU A 802 0.646 2.703 2.508 1.00 0.00 C ATOM 0 H LEU A 802 -1.674 -1.078 4.254 1.00 0.00 H new ATOM 0 HA LEU A 802 -2.008 1.286 5.672 1.00 0.00 H new ATOM 0 HB2 LEU A 802 0.046 0.811 4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 802 -0.745 0.593 3.012 1.00 0.00 H new ATOM 0 HG LEU A 802 -1.350 3.091 3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 802 0.174 4.455 4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 802 -0.857 3.407 5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 802 0.845 2.973 5.244 1.00 0.00 H new ATOM 0 HD21 LEU A 802 0.854 3.744 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 802 1.551 2.234 2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 802 0.318 2.177 1.612 1.00 0.00 H new ATOM 383 N LEU A 803 -3.392 1.470 2.666 1.00 0.00 N ATOM 384 CA LEU A 803 -4.424 2.153 1.894 1.00 0.00 C ATOM 385 C LEU A 803 -5.699 2.319 2.715 1.00 0.00 C ATOM 386 O LEU A 803 -6.143 3.438 2.971 1.00 0.00 O ATOM 387 CB LEU A 803 -4.728 1.375 0.612 1.00 0.00 C ATOM 388 CG LEU A 803 -3.546 1.146 -0.330 1.00 0.00 C ATOM 389 CD1 LEU A 803 -3.857 0.030 -1.316 1.00 0.00 C ATOM 390 CD2 LEU A 803 -3.195 2.429 -1.068 1.00 0.00 C ATOM 0 H LEU A 803 -2.847 0.791 2.134 1.00 0.00 H new ATOM 0 HA LEU A 803 -4.051 3.143 1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 803 -5.140 0.404 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 803 -5.506 1.907 0.064 1.00 0.00 H new ATOM 0 HG LEU A 803 -2.684 0.846 0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 803 -3.004 -0.119 -1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 803 -4.058 -0.892 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 803 -4.732 0.300 -1.907 1.00 0.00 H new ATOM 0 HD21 LEU A 803 -2.351 2.247 -1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 803 -4.054 2.759 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 803 -2.928 3.202 -0.347 1.00 0.00 H new ATOM 402 N SER A 804 -6.281 1.198 3.128 1.00 0.00 N ATOM 403 CA SER A 804 -7.506 1.219 3.919 1.00 0.00 C ATOM 404 C SER A 804 -7.348 2.120 5.140 1.00 0.00 C ATOM 405 O SER A 804 -8.230 2.918 5.455 1.00 0.00 O ATOM 406 CB SER A 804 -7.877 -0.198 4.362 1.00 0.00 C ATOM 407 OG SER A 804 -8.846 -0.172 5.395 1.00 0.00 O ATOM 0 H SER A 804 -5.924 0.264 2.928 1.00 0.00 H new ATOM 0 HA SER A 804 -8.306 1.618 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 804 -8.263 -0.759 3.511 1.00 0.00 H new ATOM 0 HB3 SER A 804 -6.985 -0.719 4.709 1.00 0.00 H new ATOM 0 HG SER A 804 -9.067 -1.089 5.659 1.00 0.00 H new ATOM 413 N ASN A 805 -6.216 1.986 5.824 1.00 0.00 N ATOM 414 CA ASN A 805 -5.941 2.788 7.011 1.00 0.00 C ATOM 415 C ASN A 805 -6.066 4.277 6.704 1.00 0.00 C ATOM 416 O ASN A 805 -6.360 5.082 7.588 1.00 0.00 O ATOM 417 CB ASN A 805 -4.540 2.482 7.545 1.00 0.00 C ATOM 418 CG ASN A 805 -4.391 1.038 7.983 1.00 0.00 C ATOM 419 OD1 ASN A 805 -5.317 0.238 7.850 1.00 0.00 O ATOM 420 ND2 ASN A 805 -3.220 0.697 8.510 1.00 0.00 N ATOM 0 H ASN A 805 -5.475 1.330 5.577 1.00 0.00 H new ATOM 0 HA ASN A 805 -6.678 2.530 7.772 1.00 0.00 H new ATOM 0 HB2 ASN A 805 -3.803 2.702 6.772 1.00 0.00 H new ATOM 0 HB3 ASN A 805 -4.324 3.139 8.388 1.00 0.00 H new ATOM 0 HD21 ASN A 805 -3.061 -0.261 8.823 1.00 0.00 H new ATOM 0 HD22 ASN A 805 -2.480 1.393 8.601 1.00 0.00 H new ATOM 427 N HIS A 806 -5.842 4.636 5.444 1.00 0.00 N ATOM 428 CA HIS A 806 -5.931 6.028 5.018 1.00 0.00 C ATOM 429 C HIS A 806 -7.378 6.417 4.730 1.00 0.00 C ATOM 430 O HIS A 806 -7.649 7.229 3.845 1.00 0.00 O ATOM 431 CB HIS A 806 -5.072 6.260 3.775 1.00 0.00 C ATOM 432 CG HIS A 806 -3.616 6.442 4.079 1.00 0.00 C ATOM 433 ND1 HIS A 806 -2.946 7.628 3.867 1.00 0.00 N ATOM 434 CD2 HIS A 806 -2.703 5.580 4.583 1.00 0.00 C ATOM 435 CE1 HIS A 806 -1.682 7.487 4.226 1.00 0.00 C ATOM 436 NE2 HIS A 806 -1.509 6.253 4.665 1.00 0.00 N ATOM 0 H HIS A 806 -5.598 3.982 4.700 1.00 0.00 H new ATOM 0 HA HIS A 806 -5.559 6.654 5.829 1.00 0.00 H new ATOM 0 HB2 HIS A 806 -5.191 5.414 3.098 1.00 0.00 H new ATOM 0 HB3 HIS A 806 -5.438 7.142 3.250 1.00 0.00 H new ATOM 0 HD1 HIS A 806 -3.361 8.481 3.492 1.00 0.00 H new ATOM 0 HD2 HIS A 806 -2.880 4.553 4.868 1.00 0.00 H new ATOM 0 HE1 HIS A 806 -0.920 8.250 4.170 1.00 0.00 H new ATOM 444 N HIS A 807 -8.304 5.831 5.483 1.00 0.00 N ATOM 445 CA HIS A 807 -9.724 6.116 5.308 1.00 0.00 C ATOM 446 C HIS A 807 -10.046 6.396 3.843 1.00 0.00 C ATOM 447 O HIS A 807 -10.608 7.439 3.508 1.00 0.00 O ATOM 448 CB HIS A 807 -10.136 7.310 6.169 1.00 0.00 C ATOM 449 CG HIS A 807 -9.237 8.498 6.016 1.00 0.00 C ATOM 450 ND1 HIS A 807 -9.047 9.148 4.815 1.00 0.00 N ATOM 451 CD2 HIS A 807 -8.474 9.154 6.922 1.00 0.00 C ATOM 452 CE1 HIS A 807 -8.205 10.152 4.989 1.00 0.00 C ATOM 453 NE2 HIS A 807 -7.843 10.177 6.259 1.00 0.00 N ATOM 0 H HIS A 807 -8.097 5.157 6.220 1.00 0.00 H new ATOM 0 HA HIS A 807 -10.287 5.238 5.624 1.00 0.00 H new ATOM 0 HB2 HIS A 807 -11.154 7.600 5.910 1.00 0.00 H new ATOM 0 HB3 HIS A 807 -10.147 7.006 7.216 1.00 0.00 H new ATOM 0 HD1 HIS A 807 -9.487 8.894 3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 807 -8.379 8.917 7.971 1.00 0.00 H new ATOM 0 HE1 HIS A 807 -7.870 10.836 4.223 1.00 0.00 H new ATOM 461 N LEU A 808 -9.685 5.458 2.974 1.00 0.00 N ATOM 462 CA LEU A 808 -9.935 5.603 1.544 1.00 0.00 C ATOM 463 C LEU A 808 -11.342 6.133 1.287 1.00 0.00 C ATOM 464 O LEU A 808 -12.205 6.079 2.164 1.00 0.00 O ATOM 465 CB LEU A 808 -9.745 4.262 0.834 1.00 0.00 C ATOM 466 CG LEU A 808 -8.302 3.774 0.695 1.00 0.00 C ATOM 467 CD1 LEU A 808 -8.248 2.497 -0.128 1.00 0.00 C ATOM 468 CD2 LEU A 808 -7.432 4.853 0.067 1.00 0.00 C ATOM 0 H LEU A 808 -9.218 4.589 3.235 1.00 0.00 H new ATOM 0 HA LEU A 808 -9.218 6.322 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 808 -10.313 3.504 1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 808 -10.180 4.337 -0.163 1.00 0.00 H new ATOM 0 HG LEU A 808 -7.914 3.557 1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 808 -7.214 2.165 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 808 -8.837 1.723 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 808 -8.654 2.687 -1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 808 -6.409 4.488 -0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 808 -7.818 5.102 -0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 808 -7.445 5.743 0.696 1.00 0.00 H new ATOM 480 N ASP A 809 -11.567 6.641 0.081 1.00 0.00 N ATOM 481 CA ASP A 809 -12.870 7.177 -0.292 1.00 0.00 C ATOM 482 C ASP A 809 -13.150 6.944 -1.774 1.00 0.00 C ATOM 483 O ASP A 809 -12.259 6.557 -2.530 1.00 0.00 O ATOM 484 CB ASP A 809 -12.941 8.672 0.023 1.00 0.00 C ATOM 485 CG ASP A 809 -11.700 9.418 -0.428 1.00 0.00 C ATOM 486 OD1 ASP A 809 -11.484 9.522 -1.653 1.00 0.00 O ATOM 487 OD2 ASP A 809 -10.945 9.897 0.444 1.00 0.00 O ATOM 0 H ASP A 809 -10.863 6.693 -0.656 1.00 0.00 H new ATOM 0 HA ASP A 809 -13.629 6.655 0.290 1.00 0.00 H new ATOM 0 HB2 ASP A 809 -13.817 9.102 -0.463 1.00 0.00 H new ATOM 0 HB3 ASP A 809 -13.074 8.808 1.096 1.00 0.00 H new ATOM 492 N SER A 810 -14.393 7.181 -2.181 1.00 0.00 N ATOM 493 CA SER A 810 -14.791 6.992 -3.571 1.00 0.00 C ATOM 494 C SER A 810 -14.046 7.959 -4.486 1.00 0.00 C ATOM 495 O SER A 810 -13.688 7.613 -5.611 1.00 0.00 O ATOM 496 CB SER A 810 -16.301 7.189 -3.722 1.00 0.00 C ATOM 497 OG SER A 810 -16.702 8.454 -3.225 1.00 0.00 O ATOM 0 H SER A 810 -15.142 7.504 -1.568 1.00 0.00 H new ATOM 0 HA SER A 810 -14.534 5.974 -3.862 1.00 0.00 H new ATOM 0 HB2 SER A 810 -16.579 7.103 -4.772 1.00 0.00 H new ATOM 0 HB3 SER A 810 -16.829 6.400 -3.187 1.00 0.00 H new ATOM 0 HG SER A 810 -17.670 8.556 -3.334 1.00 0.00 H new ATOM 503 N GLN A 811 -13.818 9.172 -3.993 1.00 0.00 N ATOM 504 CA GLN A 811 -13.116 10.190 -4.766 1.00 0.00 C ATOM 505 C GLN A 811 -11.608 10.084 -4.565 1.00 0.00 C ATOM 506 O GLN A 811 -10.866 11.024 -4.847 1.00 0.00 O ATOM 507 CB GLN A 811 -13.599 11.586 -4.368 1.00 0.00 C ATOM 508 CG GLN A 811 -14.808 12.060 -5.158 1.00 0.00 C ATOM 509 CD GLN A 811 -15.340 13.392 -4.667 1.00 0.00 C ATOM 510 OE1 GLN A 811 -14.610 14.382 -4.611 1.00 0.00 O ATOM 511 NE2 GLN A 811 -16.618 13.423 -4.308 1.00 0.00 N ATOM 0 H GLN A 811 -14.109 9.474 -3.063 1.00 0.00 H new ATOM 0 HA GLN A 811 -13.335 10.024 -5.821 1.00 0.00 H new ATOM 0 HB2 GLN A 811 -13.846 11.587 -3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 811 -12.784 12.296 -4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 811 -14.538 12.146 -6.211 1.00 0.00 H new ATOM 0 HG3 GLN A 811 -15.597 11.311 -5.092 1.00 0.00 H new ATOM 0 HE21 GLN A 811 -17.186 12.578 -4.371 1.00 0.00 H new ATOM 0 HE22 GLN A 811 -17.032 14.292 -3.969 1.00 0.00 H new ATOM 520 N SER A 812 -11.161 8.932 -4.074 1.00 0.00 N ATOM 521 CA SER A 812 -9.742 8.704 -3.831 1.00 0.00 C ATOM 522 C SER A 812 -8.947 8.789 -5.130 1.00 0.00 C ATOM 523 O SER A 812 -9.307 8.170 -6.132 1.00 0.00 O ATOM 524 CB SER A 812 -9.528 7.337 -3.177 1.00 0.00 C ATOM 525 OG SER A 812 -9.586 7.433 -1.764 1.00 0.00 O ATOM 0 H SER A 812 -11.762 8.142 -3.837 1.00 0.00 H new ATOM 0 HA SER A 812 -9.385 9.482 -3.156 1.00 0.00 H new ATOM 0 HB2 SER A 812 -10.288 6.639 -3.529 1.00 0.00 H new ATOM 0 HB3 SER A 812 -8.561 6.934 -3.478 1.00 0.00 H new ATOM 0 HG SER A 812 -8.805 6.989 -1.374 1.00 0.00 H new ATOM 531 N ARG A 813 -7.865 9.560 -5.106 1.00 0.00 N ATOM 532 CA ARG A 813 -7.019 9.728 -6.281 1.00 0.00 C ATOM 533 C ARG A 813 -5.644 9.106 -6.055 1.00 0.00 C ATOM 534 O ARG A 813 -5.149 9.065 -4.929 1.00 0.00 O ATOM 535 CB ARG A 813 -6.870 11.212 -6.621 1.00 0.00 C ATOM 536 CG ARG A 813 -8.091 11.806 -7.304 1.00 0.00 C ATOM 537 CD ARG A 813 -8.032 11.620 -8.812 1.00 0.00 C ATOM 538 NE ARG A 813 -6.976 12.423 -9.421 1.00 0.00 N ATOM 539 CZ ARG A 813 -6.783 12.510 -10.733 1.00 0.00 C ATOM 540 NH1 ARG A 813 -7.571 11.847 -11.568 1.00 0.00 N ATOM 541 NH2 ARG A 813 -5.800 13.262 -11.211 1.00 0.00 N ATOM 0 H ARG A 813 -7.553 10.079 -4.285 1.00 0.00 H new ATOM 0 HA ARG A 813 -7.497 9.217 -7.117 1.00 0.00 H new ATOM 0 HB2 ARG A 813 -6.670 11.768 -5.705 1.00 0.00 H new ATOM 0 HB3 ARG A 813 -6.003 11.342 -7.268 1.00 0.00 H new ATOM 0 HG2 ARG A 813 -8.993 11.335 -6.913 1.00 0.00 H new ATOM 0 HG3 ARG A 813 -8.159 12.868 -7.070 1.00 0.00 H new ATOM 0 HD2 ARG A 813 -7.865 10.568 -9.041 1.00 0.00 H new ATOM 0 HD3 ARG A 813 -8.993 11.893 -9.249 1.00 0.00 H new ATOM 0 HE ARG A 813 -6.352 12.946 -8.806 1.00 0.00 H new ATOM 0 HH11 ARG A 813 -8.328 11.268 -11.204 1.00 0.00 H new ATOM 0 HH12 ARG A 813 -7.420 11.916 -12.574 1.00 0.00 H new ATOM 0 HH21 ARG A 813 -5.192 13.774 -10.571 1.00 0.00 H new ATOM 0 HH22 ARG A 813 -5.652 13.328 -12.218 1.00 0.00 H new ATOM 555 N TRP A 814 -5.035 8.623 -7.132 1.00 0.00 N ATOM 556 CA TRP A 814 -3.717 8.003 -7.051 1.00 0.00 C ATOM 557 C TRP A 814 -2.657 9.027 -6.662 1.00 0.00 C ATOM 558 O TRP A 814 -2.108 8.978 -5.561 1.00 0.00 O ATOM 559 CB TRP A 814 -3.353 7.355 -8.387 1.00 0.00 C ATOM 560 CG TRP A 814 -1.994 6.723 -8.390 1.00 0.00 C ATOM 561 CD1 TRP A 814 -0.999 6.921 -9.304 1.00 0.00 C ATOM 562 CD2 TRP A 814 -1.482 5.789 -7.434 1.00 0.00 C ATOM 563 NE1 TRP A 814 0.100 6.166 -8.974 1.00 0.00 N ATOM 564 CE2 TRP A 814 -0.170 5.463 -7.830 1.00 0.00 C ATOM 565 CE3 TRP A 814 -2.003 5.197 -6.280 1.00 0.00 C ATOM 566 CZ2 TRP A 814 0.624 4.572 -7.114 1.00 0.00 C ATOM 567 CZ3 TRP A 814 -1.213 4.312 -5.570 1.00 0.00 C ATOM 568 CH2 TRP A 814 0.089 4.007 -5.988 1.00 0.00 C ATOM 0 H TRP A 814 -5.432 8.649 -8.071 1.00 0.00 H new ATOM 0 HA TRP A 814 -3.751 7.233 -6.280 1.00 0.00 H new ATOM 0 HB2 TRP A 814 -4.098 6.598 -8.630 1.00 0.00 H new ATOM 0 HB3 TRP A 814 -3.397 8.109 -9.172 1.00 0.00 H new ATOM 0 HD1 TRP A 814 -1.066 7.575 -10.161 1.00 0.00 H new ATOM 0 HE1 TRP A 814 0.975 6.134 -9.496 1.00 0.00 H new ATOM 0 HE3 TRP A 814 -3.005 5.427 -5.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 814 1.627 4.335 -7.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 814 -1.606 3.848 -4.678 1.00 0.00 H new ATOM 0 HH2 TRP A 814 0.682 3.313 -5.411 1.00 0.00 H new ATOM 579 N SER A 815 -2.373 9.954 -7.571 1.00 0.00 N ATOM 580 CA SER A 815 -1.375 10.988 -7.324 1.00 0.00 C ATOM 581 C SER A 815 -1.385 11.412 -5.858 1.00 0.00 C ATOM 582 O SER A 815 -0.334 11.641 -5.259 1.00 0.00 O ATOM 583 CB SER A 815 -1.634 12.201 -8.220 1.00 0.00 C ATOM 584 OG SER A 815 -1.597 11.840 -9.590 1.00 0.00 O ATOM 0 H SER A 815 -2.820 10.010 -8.486 1.00 0.00 H new ATOM 0 HA SER A 815 -0.394 10.576 -7.559 1.00 0.00 H new ATOM 0 HB2 SER A 815 -2.606 12.633 -7.981 1.00 0.00 H new ATOM 0 HB3 SER A 815 -0.886 12.969 -8.023 1.00 0.00 H new ATOM 0 HG SER A 815 -1.767 12.632 -10.142 1.00 0.00 H new ATOM 590 N LYS A 816 -2.580 11.516 -5.287 1.00 0.00 N ATOM 591 CA LYS A 816 -2.729 11.911 -3.891 1.00 0.00 C ATOM 592 C LYS A 816 -2.314 10.779 -2.957 1.00 0.00 C ATOM 593 O LYS A 816 -1.348 10.904 -2.205 1.00 0.00 O ATOM 594 CB LYS A 816 -4.177 12.316 -3.607 1.00 0.00 C ATOM 595 CG LYS A 816 -4.499 13.746 -4.009 1.00 0.00 C ATOM 596 CD LYS A 816 -4.673 13.876 -5.513 1.00 0.00 C ATOM 597 CE LYS A 816 -4.480 15.312 -5.974 1.00 0.00 C ATOM 598 NZ LYS A 816 -4.407 15.414 -7.457 1.00 0.00 N ATOM 0 H LYS A 816 -3.460 11.332 -5.769 1.00 0.00 H new ATOM 0 HA LYS A 816 -2.076 12.765 -3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 816 -4.846 11.639 -4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 816 -4.378 12.193 -2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 816 -5.411 14.070 -3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 816 -3.699 14.408 -3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 816 -3.956 13.230 -6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 816 -5.668 13.532 -5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 816 -5.304 15.925 -5.608 1.00 0.00 H new ATOM 0 HE3 LYS A 816 -3.566 15.714 -5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 816 -4.275 16.409 -7.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 816 -3.605 14.850 -7.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 816 -5.290 15.055 -7.874 1.00 0.00 H new ATOM 612 N VAL A 817 -3.050 9.673 -3.012 1.00 0.00 N ATOM 613 CA VAL A 817 -2.757 8.517 -2.173 1.00 0.00 C ATOM 614 C VAL A 817 -1.273 8.171 -2.214 1.00 0.00 C ATOM 615 O VAL A 817 -0.724 7.629 -1.254 1.00 0.00 O ATOM 616 CB VAL A 817 -3.572 7.285 -2.609 1.00 0.00 C ATOM 617 CG1 VAL A 817 -2.817 6.491 -3.664 1.00 0.00 C ATOM 618 CG2 VAL A 817 -3.902 6.412 -1.408 1.00 0.00 C ATOM 0 H VAL A 817 -3.853 9.553 -3.629 1.00 0.00 H new ATOM 0 HA VAL A 817 -3.037 8.786 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 817 -4.509 7.628 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 817 -3.408 5.624 -3.960 1.00 0.00 H new ATOM 0 HG12 VAL A 817 -2.637 7.122 -4.535 1.00 0.00 H new ATOM 0 HG13 VAL A 817 -1.864 6.157 -3.255 1.00 0.00 H new ATOM 0 HG21 VAL A 817 -4.478 5.546 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 817 -2.978 6.076 -0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 817 -4.487 6.987 -0.690 1.00 0.00 H new ATOM 628 N LYS A 818 -0.627 8.487 -3.331 1.00 0.00 N ATOM 629 CA LYS A 818 0.795 8.212 -3.498 1.00 0.00 C ATOM 630 C LYS A 818 1.638 9.215 -2.718 1.00 0.00 C ATOM 631 O LYS A 818 2.554 8.835 -1.988 1.00 0.00 O ATOM 632 CB LYS A 818 1.173 8.255 -4.980 1.00 0.00 C ATOM 633 CG LYS A 818 2.672 8.270 -5.226 1.00 0.00 C ATOM 634 CD LYS A 818 3.019 7.703 -6.592 1.00 0.00 C ATOM 635 CE LYS A 818 4.325 8.278 -7.119 1.00 0.00 C ATOM 636 NZ LYS A 818 5.479 7.923 -6.247 1.00 0.00 N ATOM 0 H LYS A 818 -1.067 8.935 -4.135 1.00 0.00 H new ATOM 0 HA LYS A 818 0.995 7.214 -3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 818 0.740 7.390 -5.482 1.00 0.00 H new ATOM 0 HB3 LYS A 818 0.730 9.142 -5.434 1.00 0.00 H new ATOM 0 HG2 LYS A 818 3.044 9.292 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 818 3.174 7.690 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 818 3.098 6.618 -6.527 1.00 0.00 H new ATOM 0 HD3 LYS A 818 2.214 7.923 -7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 818 4.504 7.907 -8.128 1.00 0.00 H new ATOM 0 HE3 LYS A 818 4.242 9.363 -7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 818 6.365 8.041 -6.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 818 5.489 8.546 -5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 818 5.390 6.934 -5.939 1.00 0.00 H new ATOM 650 N ASP A 819 1.323 10.496 -2.876 1.00 0.00 N ATOM 651 CA ASP A 819 2.050 11.553 -2.184 1.00 0.00 C ATOM 652 C ASP A 819 1.819 11.477 -0.678 1.00 0.00 C ATOM 653 O ASP A 819 2.562 12.067 0.106 1.00 0.00 O ATOM 654 CB ASP A 819 1.622 12.924 -2.709 1.00 0.00 C ATOM 655 CG ASP A 819 2.282 14.064 -1.959 1.00 0.00 C ATOM 656 OD1 ASP A 819 3.413 14.443 -2.330 1.00 0.00 O ATOM 657 OD2 ASP A 819 1.668 14.578 -1.001 1.00 0.00 O ATOM 0 H ASP A 819 0.569 10.827 -3.477 1.00 0.00 H new ATOM 0 HA ASP A 819 3.114 11.414 -2.377 1.00 0.00 H new ATOM 0 HB2 ASP A 819 1.870 12.998 -3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 819 0.539 13.019 -2.628 1.00 0.00 H new ATOM 662 N LYS A 820 0.783 10.746 -0.280 1.00 0.00 N ATOM 663 CA LYS A 820 0.452 10.591 1.131 1.00 0.00 C ATOM 664 C LYS A 820 1.112 9.344 1.711 1.00 0.00 C ATOM 665 O LYS A 820 1.625 9.363 2.830 1.00 0.00 O ATOM 666 CB LYS A 820 -1.065 10.511 1.315 1.00 0.00 C ATOM 667 CG LYS A 820 -1.723 11.863 1.530 1.00 0.00 C ATOM 668 CD LYS A 820 -1.375 12.444 2.890 1.00 0.00 C ATOM 669 CE LYS A 820 -2.492 13.329 3.421 1.00 0.00 C ATOM 670 NZ LYS A 820 -2.447 13.448 4.905 1.00 0.00 N ATOM 0 H LYS A 820 0.158 10.251 -0.916 1.00 0.00 H new ATOM 0 HA LYS A 820 0.831 11.463 1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 820 -1.505 10.038 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 820 -1.286 9.869 2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 820 -1.405 12.552 0.747 1.00 0.00 H new ATOM 0 HG3 LYS A 820 -2.805 11.760 1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 820 -1.185 11.634 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 820 -0.455 13.024 2.814 1.00 0.00 H new ATOM 0 HE2 LYS A 820 -2.413 14.320 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 820 -3.455 12.919 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 -3.224 14.059 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 -2.547 12.505 5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 -1.538 13.863 5.193 1.00 0.00 H new ATOM 684 N VAL A 821 1.096 8.260 0.941 1.00 0.00 N ATOM 685 CA VAL A 821 1.695 7.004 1.377 1.00 0.00 C ATOM 686 C VAL A 821 3.213 7.042 1.241 1.00 0.00 C ATOM 687 O VAL A 821 3.931 6.423 2.024 1.00 0.00 O ATOM 688 CB VAL A 821 1.148 5.812 0.571 1.00 0.00 C ATOM 689 CG1 VAL A 821 -0.353 5.671 0.776 1.00 0.00 C ATOM 690 CG2 VAL A 821 1.479 5.970 -0.905 1.00 0.00 C ATOM 0 H VAL A 821 0.675 8.227 0.013 1.00 0.00 H new ATOM 0 HA VAL A 821 1.431 6.875 2.427 1.00 0.00 H new ATOM 0 HB VAL A 821 1.627 4.902 0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 821 -0.721 4.823 0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 821 -0.562 5.508 1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 821 -0.853 6.581 0.444 1.00 0.00 H new ATOM 0 HG21 VAL A 821 1.085 5.118 -1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 821 1.029 6.888 -1.282 1.00 0.00 H new ATOM 0 HG23 VAL A 821 2.561 6.017 -1.032 1.00 0.00 H new ATOM 700 N GLU A 822 3.693 7.775 0.241 1.00 0.00 N ATOM 701 CA GLU A 822 5.127 7.893 0.002 1.00 0.00 C ATOM 702 C GLU A 822 5.891 7.994 1.319 1.00 0.00 C ATOM 703 O GLU A 822 7.056 7.607 1.404 1.00 0.00 O ATOM 704 CB GLU A 822 5.422 9.117 -0.867 1.00 0.00 C ATOM 705 CG GLU A 822 5.342 10.433 -0.112 1.00 0.00 C ATOM 706 CD GLU A 822 5.737 11.622 -0.968 1.00 0.00 C ATOM 707 OE1 GLU A 822 6.850 11.601 -1.533 1.00 0.00 O ATOM 708 OE2 GLU A 822 4.933 12.572 -1.071 1.00 0.00 O ATOM 0 H GLU A 822 3.111 8.295 -0.416 1.00 0.00 H new ATOM 0 HA GLU A 822 5.458 6.996 -0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 822 6.418 9.015 -1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 822 4.717 9.141 -1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 822 4.326 10.576 0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 822 5.993 10.387 0.761 1.00 0.00 H new ATOM 715 N SER A 823 5.226 8.518 2.343 1.00 0.00 N ATOM 716 CA SER A 823 5.843 8.675 3.655 1.00 0.00 C ATOM 717 C SER A 823 5.732 7.387 4.465 1.00 0.00 C ATOM 718 O SER A 823 5.714 7.414 5.696 1.00 0.00 O ATOM 719 CB SER A 823 5.187 9.828 4.417 1.00 0.00 C ATOM 720 OG SER A 823 6.071 10.372 5.381 1.00 0.00 O ATOM 0 H SER A 823 4.260 8.841 2.290 1.00 0.00 H new ATOM 0 HA SER A 823 6.899 8.901 3.507 1.00 0.00 H new ATOM 0 HB2 SER A 823 4.885 10.606 3.716 1.00 0.00 H new ATOM 0 HB3 SER A 823 4.281 9.474 4.909 1.00 0.00 H new ATOM 0 HG SER A 823 6.393 9.658 5.969 1.00 0.00 H new ATOM 726 N ASP A 824 5.658 6.260 3.766 1.00 0.00 N ATOM 727 CA ASP A 824 5.550 4.961 4.418 1.00 0.00 C ATOM 728 C ASP A 824 6.475 3.943 3.759 1.00 0.00 C ATOM 729 O ASP A 824 6.621 3.900 2.537 1.00 0.00 O ATOM 730 CB ASP A 824 4.105 4.461 4.371 1.00 0.00 C ATOM 731 CG ASP A 824 3.826 3.396 5.413 1.00 0.00 C ATOM 732 OD1 ASP A 824 4.075 2.206 5.127 1.00 0.00 O ATOM 733 OD2 ASP A 824 3.360 3.753 6.515 1.00 0.00 O ATOM 0 H ASP A 824 5.671 6.220 2.747 1.00 0.00 H new ATOM 0 HA ASP A 824 5.852 5.079 5.459 1.00 0.00 H new ATOM 0 HB2 ASP A 824 3.428 5.301 4.524 1.00 0.00 H new ATOM 0 HB3 ASP A 824 3.895 4.059 3.380 1.00 0.00 H new ATOM 738 N PRO A 825 7.116 3.103 4.585 1.00 0.00 N ATOM 739 CA PRO A 825 8.039 2.070 4.104 1.00 0.00 C ATOM 740 C PRO A 825 7.319 0.948 3.364 1.00 0.00 C ATOM 741 O PRO A 825 7.870 0.346 2.443 1.00 0.00 O ATOM 742 CB PRO A 825 8.678 1.539 5.390 1.00 0.00 C ATOM 743 CG PRO A 825 7.675 1.821 6.455 1.00 0.00 C ATOM 744 CD PRO A 825 6.990 3.097 6.052 1.00 0.00 C ATOM 0 HA PRO A 825 8.758 2.467 3.387 1.00 0.00 H new ATOM 0 HB2 PRO A 825 8.888 0.472 5.316 1.00 0.00 H new ATOM 0 HB3 PRO A 825 9.625 2.037 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 825 6.958 1.004 6.542 1.00 0.00 H new ATOM 0 HG3 PRO A 825 8.157 1.927 7.427 1.00 0.00 H new ATOM 0 HD2 PRO A 825 5.946 3.109 6.366 1.00 0.00 H new ATOM 0 HD3 PRO A 825 7.468 3.968 6.500 1.00 0.00 H new ATOM 752 N ARG A 826 6.084 0.673 3.773 1.00 0.00 N ATOM 753 CA ARG A 826 5.289 -0.377 3.149 1.00 0.00 C ATOM 754 C ARG A 826 5.106 -0.108 1.659 1.00 0.00 C ATOM 755 O ARG A 826 5.077 -1.035 0.849 1.00 0.00 O ATOM 756 CB ARG A 826 3.924 -0.485 3.830 1.00 0.00 C ATOM 757 CG ARG A 826 3.992 -1.017 5.253 1.00 0.00 C ATOM 758 CD ARG A 826 2.634 -0.963 5.934 1.00 0.00 C ATOM 759 NE ARG A 826 2.272 0.397 6.326 1.00 0.00 N ATOM 760 CZ ARG A 826 1.396 0.676 7.285 1.00 0.00 C ATOM 761 NH1 ARG A 826 0.796 -0.304 7.945 1.00 0.00 N ATOM 762 NH2 ARG A 826 1.120 1.939 7.584 1.00 0.00 N ATOM 0 H ARG A 826 5.613 1.163 4.534 1.00 0.00 H new ATOM 0 HA ARG A 826 5.822 -1.320 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 826 3.454 0.499 3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 826 3.283 -1.138 3.238 1.00 0.00 H new ATOM 0 HG2 ARG A 826 4.353 -2.045 5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 826 4.711 -0.433 5.827 1.00 0.00 H new ATOM 0 HD2 ARG A 826 1.875 -1.360 5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 826 2.645 -1.604 6.816 1.00 0.00 H new ATOM 0 HE ARG A 826 2.716 1.174 5.837 1.00 0.00 H new ATOM 0 HH11 ARG A 826 1.006 -1.276 7.717 1.00 0.00 H new ATOM 0 HH12 ARG A 826 0.124 -0.087 8.681 1.00 0.00 H new ATOM 0 HH21 ARG A 826 1.580 2.695 7.078 1.00 0.00 H new ATOM 0 HH22 ARG A 826 0.447 2.154 8.320 1.00 0.00 H new ATOM 776 N TYR A 827 4.983 1.166 1.304 1.00 0.00 N ATOM 777 CA TYR A 827 4.800 1.558 -0.088 1.00 0.00 C ATOM 778 C TYR A 827 6.022 1.187 -0.924 1.00 0.00 C ATOM 779 O TYR A 827 5.909 0.895 -2.114 1.00 0.00 O ATOM 780 CB TYR A 827 4.538 3.062 -0.187 1.00 0.00 C ATOM 781 CG TYR A 827 4.693 3.613 -1.586 1.00 0.00 C ATOM 782 CD1 TYR A 827 5.937 4.000 -2.068 1.00 0.00 C ATOM 783 CD2 TYR A 827 3.595 3.745 -2.428 1.00 0.00 C ATOM 784 CE1 TYR A 827 6.083 4.505 -3.346 1.00 0.00 C ATOM 785 CE2 TYR A 827 3.732 4.247 -3.707 1.00 0.00 C ATOM 786 CZ TYR A 827 4.978 4.626 -4.161 1.00 0.00 C ATOM 787 OH TYR A 827 5.119 5.127 -5.435 1.00 0.00 O ATOM 0 H TYR A 827 5.007 1.945 1.962 1.00 0.00 H new ATOM 0 HA TYR A 827 3.937 1.019 -0.480 1.00 0.00 H new ATOM 0 HB2 TYR A 827 3.528 3.270 0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 827 5.223 3.586 0.479 1.00 0.00 H new ATOM 0 HD1 TYR A 827 6.805 3.905 -1.433 1.00 0.00 H new ATOM 0 HD2 TYR A 827 2.618 3.450 -2.076 1.00 0.00 H new ATOM 0 HE1 TYR A 827 7.057 4.803 -3.704 1.00 0.00 H new ATOM 0 HE2 TYR A 827 2.868 4.342 -4.348 1.00 0.00 H new ATOM 0 HH TYR A 827 4.438 4.732 -6.019 1.00 0.00 H new ATOM 797 N LYS A 828 7.189 1.201 -0.290 1.00 0.00 N ATOM 798 CA LYS A 828 8.434 0.865 -0.972 1.00 0.00 C ATOM 799 C LYS A 828 8.553 -0.642 -1.175 1.00 0.00 C ATOM 800 O LYS A 828 9.330 -1.106 -2.009 1.00 0.00 O ATOM 801 CB LYS A 828 9.633 1.378 -0.170 1.00 0.00 C ATOM 802 CG LYS A 828 9.778 2.890 -0.195 1.00 0.00 C ATOM 803 CD LYS A 828 10.579 3.392 0.995 1.00 0.00 C ATOM 804 CE LYS A 828 11.317 4.681 0.666 1.00 0.00 C ATOM 805 NZ LYS A 828 10.441 5.876 0.820 1.00 0.00 N ATOM 0 H LYS A 828 7.299 1.441 0.695 1.00 0.00 H new ATOM 0 HA LYS A 828 8.425 1.347 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 828 9.536 1.048 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 828 10.544 0.927 -0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 828 10.268 3.194 -1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 828 8.791 3.351 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 828 9.911 3.559 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 828 11.295 2.629 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 828 12.184 4.780 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 828 11.691 4.634 -0.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 828 10.980 6.734 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 828 9.626 5.794 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 828 10.104 5.935 1.802 1.00 0.00 H new ATOM 819 N ALA A 829 7.776 -1.401 -0.409 1.00 0.00 N ATOM 820 CA ALA A 829 7.793 -2.856 -0.509 1.00 0.00 C ATOM 821 C ALA A 829 7.604 -3.309 -1.952 1.00 0.00 C ATOM 822 O ALA A 829 8.359 -4.141 -2.456 1.00 0.00 O ATOM 823 CB ALA A 829 6.715 -3.457 0.381 1.00 0.00 C ATOM 0 H ALA A 829 7.127 -1.033 0.287 1.00 0.00 H new ATOM 0 HA ALA A 829 8.767 -3.209 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 829 6.738 -4.544 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 829 6.896 -3.169 1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 829 5.738 -3.090 0.067 1.00 0.00 H new ATOM 829 N VAL A 830 6.591 -2.758 -2.614 1.00 0.00 N ATOM 830 CA VAL A 830 6.304 -3.105 -4.000 1.00 0.00 C ATOM 831 C VAL A 830 7.382 -2.571 -4.936 1.00 0.00 C ATOM 832 O VAL A 830 7.742 -1.395 -4.878 1.00 0.00 O ATOM 833 CB VAL A 830 4.935 -2.556 -4.445 1.00 0.00 C ATOM 834 CG1 VAL A 830 4.624 -2.987 -5.870 1.00 0.00 C ATOM 835 CG2 VAL A 830 3.843 -3.011 -3.489 1.00 0.00 C ATOM 0 H VAL A 830 5.955 -2.069 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 830 6.286 -4.193 -4.055 1.00 0.00 H new ATOM 0 HB VAL A 830 4.974 -1.467 -4.422 1.00 0.00 H new ATOM 0 HG11 VAL A 830 3.653 -2.590 -6.167 1.00 0.00 H new ATOM 0 HG12 VAL A 830 5.393 -2.605 -6.542 1.00 0.00 H new ATOM 0 HG13 VAL A 830 4.603 -4.075 -5.924 1.00 0.00 H new ATOM 0 HG21 VAL A 830 2.883 -2.614 -3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 830 3.801 -4.100 -3.477 1.00 0.00 H new ATOM 0 HG23 VAL A 830 4.062 -2.645 -2.486 1.00 0.00 H new ATOM 845 N ASP A 831 7.895 -3.442 -5.798 1.00 0.00 N ATOM 846 CA ASP A 831 8.932 -3.058 -6.748 1.00 0.00 C ATOM 847 C ASP A 831 8.316 -2.518 -8.035 1.00 0.00 C ATOM 848 O ASP A 831 8.691 -1.446 -8.512 1.00 0.00 O ATOM 849 CB ASP A 831 9.834 -4.252 -7.062 1.00 0.00 C ATOM 850 CG ASP A 831 11.194 -3.830 -7.583 1.00 0.00 C ATOM 851 OD1 ASP A 831 11.330 -3.650 -8.811 1.00 0.00 O ATOM 852 OD2 ASP A 831 12.122 -3.679 -6.761 1.00 0.00 O ATOM 0 H ASP A 831 7.609 -4.419 -5.858 1.00 0.00 H new ATOM 0 HA ASP A 831 9.532 -2.269 -6.294 1.00 0.00 H new ATOM 0 HB2 ASP A 831 9.964 -4.852 -6.161 1.00 0.00 H new ATOM 0 HB3 ASP A 831 9.346 -4.887 -7.801 1.00 0.00 H new ATOM 857 N SER A 832 7.371 -3.267 -8.593 1.00 0.00 N ATOM 858 CA SER A 832 6.707 -2.866 -9.828 1.00 0.00 C ATOM 859 C SER A 832 5.721 -1.730 -9.570 1.00 0.00 C ATOM 860 O SER A 832 5.130 -1.638 -8.494 1.00 0.00 O ATOM 861 CB SER A 832 5.977 -4.058 -10.450 1.00 0.00 C ATOM 862 OG SER A 832 6.870 -4.872 -11.191 1.00 0.00 O ATOM 0 H SER A 832 7.048 -4.155 -8.210 1.00 0.00 H new ATOM 0 HA SER A 832 7.469 -2.513 -10.523 1.00 0.00 H new ATOM 0 HB2 SER A 832 5.506 -4.650 -9.665 1.00 0.00 H new ATOM 0 HB3 SER A 832 5.180 -3.701 -11.102 1.00 0.00 H new ATOM 0 HG SER A 832 6.380 -5.628 -11.577 1.00 0.00 H new ATOM 868 N SER A 833 5.548 -0.867 -10.566 1.00 0.00 N ATOM 869 CA SER A 833 4.637 0.265 -10.447 1.00 0.00 C ATOM 870 C SER A 833 3.202 -0.159 -10.743 1.00 0.00 C ATOM 871 O SER A 833 2.281 0.158 -9.989 1.00 0.00 O ATOM 872 CB SER A 833 5.056 1.386 -11.400 1.00 0.00 C ATOM 873 OG SER A 833 6.311 1.931 -11.027 1.00 0.00 O ATOM 0 H SER A 833 6.027 -0.930 -11.464 1.00 0.00 H new ATOM 0 HA SER A 833 4.685 0.632 -9.422 1.00 0.00 H new ATOM 0 HB2 SER A 833 5.112 1.000 -12.418 1.00 0.00 H new ATOM 0 HB3 SER A 833 4.300 2.171 -11.398 1.00 0.00 H new ATOM 0 HG SER A 833 6.557 2.644 -11.653 1.00 0.00 H new ATOM 879 N SER A 834 3.019 -0.877 -11.847 1.00 0.00 N ATOM 880 CA SER A 834 1.696 -1.342 -12.246 1.00 0.00 C ATOM 881 C SER A 834 0.942 -1.924 -11.054 1.00 0.00 C ATOM 882 O SER A 834 -0.246 -1.662 -10.868 1.00 0.00 O ATOM 883 CB SER A 834 1.814 -2.393 -13.351 1.00 0.00 C ATOM 884 OG SER A 834 2.251 -1.808 -14.566 1.00 0.00 O ATOM 0 H SER A 834 3.770 -1.149 -12.481 1.00 0.00 H new ATOM 0 HA SER A 834 1.137 -0.487 -12.625 1.00 0.00 H new ATOM 0 HB2 SER A 834 2.515 -3.170 -13.045 1.00 0.00 H new ATOM 0 HB3 SER A 834 0.849 -2.876 -13.503 1.00 0.00 H new ATOM 0 HG SER A 834 2.320 -2.500 -15.256 1.00 0.00 H new ATOM 890 N MET A 835 1.643 -2.716 -10.248 1.00 0.00 N ATOM 891 CA MET A 835 1.041 -3.335 -9.073 1.00 0.00 C ATOM 892 C MET A 835 0.501 -2.276 -8.117 1.00 0.00 C ATOM 893 O MET A 835 -0.625 -2.383 -7.630 1.00 0.00 O ATOM 894 CB MET A 835 2.065 -4.214 -8.352 1.00 0.00 C ATOM 895 CG MET A 835 2.653 -5.306 -9.231 1.00 0.00 C ATOM 896 SD MET A 835 1.477 -6.627 -9.579 1.00 0.00 S ATOM 897 CE MET A 835 1.341 -7.393 -7.966 1.00 0.00 C ATOM 0 H MET A 835 2.627 -2.944 -10.387 1.00 0.00 H new ATOM 0 HA MET A 835 0.210 -3.956 -9.406 1.00 0.00 H new ATOM 0 HB2 MET A 835 2.873 -3.585 -7.978 1.00 0.00 H new ATOM 0 HB3 MET A 835 1.591 -4.673 -7.484 1.00 0.00 H new ATOM 0 HG2 MET A 835 2.990 -4.868 -10.171 1.00 0.00 H new ATOM 0 HG3 MET A 835 3.532 -5.727 -8.742 1.00 0.00 H new ATOM 0 HE1 MET A 835 0.952 -8.405 -8.076 1.00 0.00 H new ATOM 0 HE2 MET A 835 2.324 -7.431 -7.497 1.00 0.00 H new ATOM 0 HE3 MET A 835 0.664 -6.810 -7.342 1.00 0.00 H new ATOM 907 N ARG A 836 1.310 -1.255 -7.854 1.00 0.00 N ATOM 908 CA ARG A 836 0.913 -0.178 -6.955 1.00 0.00 C ATOM 909 C ARG A 836 -0.401 0.452 -7.409 1.00 0.00 C ATOM 910 O ARG A 836 -1.370 0.500 -6.652 1.00 0.00 O ATOM 911 CB ARG A 836 2.007 0.890 -6.890 1.00 0.00 C ATOM 912 CG ARG A 836 3.174 0.512 -5.992 1.00 0.00 C ATOM 913 CD ARG A 836 3.836 1.742 -5.392 1.00 0.00 C ATOM 914 NE ARG A 836 5.253 1.520 -5.115 1.00 0.00 N ATOM 915 CZ ARG A 836 6.168 1.343 -6.062 1.00 0.00 C ATOM 916 NH1 ARG A 836 5.816 1.361 -7.340 1.00 0.00 N ATOM 917 NH2 ARG A 836 7.438 1.147 -5.731 1.00 0.00 N ATOM 0 H ARG A 836 2.244 -1.151 -8.251 1.00 0.00 H new ATOM 0 HA ARG A 836 0.769 -0.602 -5.961 1.00 0.00 H new ATOM 0 HB2 ARG A 836 2.380 1.078 -7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 836 1.571 1.823 -6.532 1.00 0.00 H new ATOM 0 HG2 ARG A 836 2.823 -0.140 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 836 3.908 -0.054 -6.566 1.00 0.00 H new ATOM 0 HD2 ARG A 836 3.728 2.583 -6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 836 3.325 2.015 -4.469 1.00 0.00 H new ATOM 0 HE ARG A 836 5.557 1.500 -4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 836 4.841 1.511 -7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 836 6.520 1.225 -8.065 1.00 0.00 H new ATOM 0 HH21 ARG A 836 7.713 1.132 -4.749 1.00 0.00 H new ATOM 0 HH22 ARG A 836 8.140 1.011 -6.459 1.00 0.00 H new ATOM 931 N GLU A 837 -0.424 0.935 -8.647 1.00 0.00 N ATOM 932 CA GLU A 837 -1.618 1.563 -9.200 1.00 0.00 C ATOM 933 C GLU A 837 -2.784 0.578 -9.235 1.00 0.00 C ATOM 934 O GLU A 837 -3.858 0.852 -8.699 1.00 0.00 O ATOM 935 CB GLU A 837 -1.339 2.090 -10.609 1.00 0.00 C ATOM 936 CG GLU A 837 -0.645 3.441 -10.627 1.00 0.00 C ATOM 937 CD GLU A 837 0.160 3.667 -11.892 1.00 0.00 C ATOM 938 OE1 GLU A 837 -0.455 3.862 -12.960 1.00 0.00 O ATOM 939 OE2 GLU A 837 1.406 3.649 -11.812 1.00 0.00 O ATOM 0 H GLU A 837 0.370 0.903 -9.286 1.00 0.00 H new ATOM 0 HA GLU A 837 -1.889 2.399 -8.555 1.00 0.00 H new ATOM 0 HB2 GLU A 837 -0.722 1.367 -11.143 1.00 0.00 H new ATOM 0 HB3 GLU A 837 -2.281 2.168 -11.152 1.00 0.00 H new ATOM 0 HG2 GLU A 837 -1.391 4.230 -10.530 1.00 0.00 H new ATOM 0 HG3 GLU A 837 0.015 3.518 -9.763 1.00 0.00 H new ATOM 946 N ASP A 838 -2.564 -0.568 -9.869 1.00 0.00 N ATOM 947 CA ASP A 838 -3.595 -1.594 -9.975 1.00 0.00 C ATOM 948 C ASP A 838 -4.178 -1.920 -8.604 1.00 0.00 C ATOM 949 O ASP A 838 -5.359 -1.682 -8.347 1.00 0.00 O ATOM 950 CB ASP A 838 -3.021 -2.860 -10.613 1.00 0.00 C ATOM 951 CG ASP A 838 -4.071 -3.659 -11.359 1.00 0.00 C ATOM 952 OD1 ASP A 838 -5.208 -3.763 -10.853 1.00 0.00 O ATOM 953 OD2 ASP A 838 -3.757 -4.179 -12.449 1.00 0.00 O ATOM 0 H ASP A 838 -1.681 -0.810 -10.318 1.00 0.00 H new ATOM 0 HA ASP A 838 -4.394 -1.208 -10.608 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -2.221 -2.586 -11.300 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -2.576 -3.484 -9.838 1.00 0.00 H new ATOM 958 N LEU A 839 -3.344 -2.467 -7.726 1.00 0.00 N ATOM 959 CA LEU A 839 -3.778 -2.828 -6.381 1.00 0.00 C ATOM 960 C LEU A 839 -4.660 -1.738 -5.783 1.00 0.00 C ATOM 961 O LEU A 839 -5.789 -1.998 -5.364 1.00 0.00 O ATOM 962 CB LEU A 839 -2.565 -3.069 -5.481 1.00 0.00 C ATOM 963 CG LEU A 839 -1.789 -4.363 -5.732 1.00 0.00 C ATOM 964 CD1 LEU A 839 -0.479 -4.359 -4.959 1.00 0.00 C ATOM 965 CD2 LEU A 839 -2.631 -5.572 -5.353 1.00 0.00 C ATOM 0 H LEU A 839 -2.364 -2.670 -7.921 1.00 0.00 H new ATOM 0 HA LEU A 839 -4.362 -3.746 -6.448 1.00 0.00 H new ATOM 0 HB2 LEU A 839 -1.879 -2.230 -5.597 1.00 0.00 H new ATOM 0 HB3 LEU A 839 -2.901 -3.066 -4.444 1.00 0.00 H new ATOM 0 HG LEU A 839 -1.559 -4.425 -6.796 1.00 0.00 H new ATOM 0 HD11 LEU A 839 0.059 -5.287 -5.150 1.00 0.00 H new ATOM 0 HD12 LEU A 839 0.130 -3.514 -5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 839 -0.686 -4.273 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 839 -2.063 -6.484 -5.538 1.00 0.00 H new ATOM 0 HD22 LEU A 839 -2.893 -5.516 -4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 839 -3.541 -5.584 -5.952 1.00 0.00 H new ATOM 977 N PHE A 840 -4.140 -0.515 -5.747 1.00 0.00 N ATOM 978 CA PHE A 840 -4.881 0.616 -5.201 1.00 0.00 C ATOM 979 C PHE A 840 -6.242 0.751 -5.877 1.00 0.00 C ATOM 980 O PHE A 840 -7.283 0.677 -5.225 1.00 0.00 O ATOM 981 CB PHE A 840 -4.081 1.908 -5.375 1.00 0.00 C ATOM 982 CG PHE A 840 -4.890 3.151 -5.132 1.00 0.00 C ATOM 983 CD1 PHE A 840 -5.530 3.351 -3.919 1.00 0.00 C ATOM 984 CD2 PHE A 840 -5.010 4.118 -6.117 1.00 0.00 C ATOM 985 CE1 PHE A 840 -6.274 4.493 -3.693 1.00 0.00 C ATOM 986 CE2 PHE A 840 -5.753 5.262 -5.896 1.00 0.00 C ATOM 987 CZ PHE A 840 -6.387 5.450 -4.683 1.00 0.00 C ATOM 0 H PHE A 840 -3.208 -0.282 -6.090 1.00 0.00 H new ATOM 0 HA PHE A 840 -5.040 0.436 -4.138 1.00 0.00 H new ATOM 0 HB2 PHE A 840 -3.233 1.896 -4.690 1.00 0.00 H new ATOM 0 HB3 PHE A 840 -3.674 1.941 -6.386 1.00 0.00 H new ATOM 0 HD1 PHE A 840 -5.446 2.606 -3.142 1.00 0.00 H new ATOM 0 HD2 PHE A 840 -4.518 3.976 -7.068 1.00 0.00 H new ATOM 0 HE1 PHE A 840 -6.767 4.638 -2.743 1.00 0.00 H new ATOM 0 HE2 PHE A 840 -5.838 6.009 -6.671 1.00 0.00 H new ATOM 0 HZ PHE A 840 -6.969 6.343 -4.509 1.00 0.00 H new ATOM 997 N LYS A 841 -6.226 0.952 -7.191 1.00 0.00 N ATOM 998 CA LYS A 841 -7.457 1.098 -7.958 1.00 0.00 C ATOM 999 C LYS A 841 -8.458 0.006 -7.594 1.00 0.00 C ATOM 1000 O LYS A 841 -9.638 0.281 -7.382 1.00 0.00 O ATOM 1001 CB LYS A 841 -7.156 1.049 -9.458 1.00 0.00 C ATOM 1002 CG LYS A 841 -6.785 2.399 -10.048 1.00 0.00 C ATOM 1003 CD LYS A 841 -5.951 2.246 -11.309 1.00 0.00 C ATOM 1004 CE LYS A 841 -6.820 1.935 -12.518 1.00 0.00 C ATOM 1005 NZ LYS A 841 -6.106 2.201 -13.797 1.00 0.00 N ATOM 0 H LYS A 841 -5.373 1.017 -7.747 1.00 0.00 H new ATOM 0 HA LYS A 841 -7.896 2.065 -7.713 1.00 0.00 H new ATOM 0 HB2 LYS A 841 -6.340 0.348 -9.634 1.00 0.00 H new ATOM 0 HB3 LYS A 841 -8.029 0.660 -9.983 1.00 0.00 H new ATOM 0 HG2 LYS A 841 -7.692 2.959 -10.276 1.00 0.00 H new ATOM 0 HG3 LYS A 841 -6.229 2.979 -9.311 1.00 0.00 H new ATOM 0 HD2 LYS A 841 -5.390 3.163 -11.489 1.00 0.00 H new ATOM 0 HD3 LYS A 841 -5.221 1.448 -11.169 1.00 0.00 H new ATOM 0 HE2 LYS A 841 -7.128 0.890 -12.485 1.00 0.00 H new ATOM 0 HE3 LYS A 841 -7.728 2.537 -12.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 841 -6.732 1.977 -14.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 841 -5.834 3.204 -13.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 841 -5.253 1.608 -13.848 1.00 0.00 H new ATOM 1019 N GLN A 842 -7.977 -1.231 -7.522 1.00 0.00 N ATOM 1020 CA GLN A 842 -8.831 -2.363 -7.182 1.00 0.00 C ATOM 1021 C GLN A 842 -9.621 -2.085 -5.908 1.00 0.00 C ATOM 1022 O GLN A 842 -10.852 -2.101 -5.913 1.00 0.00 O ATOM 1023 CB GLN A 842 -7.990 -3.629 -7.010 1.00 0.00 C ATOM 1024 CG GLN A 842 -7.631 -4.305 -8.323 1.00 0.00 C ATOM 1025 CD GLN A 842 -7.228 -5.755 -8.143 1.00 0.00 C ATOM 1026 OE1 GLN A 842 -7.919 -6.665 -8.602 1.00 0.00 O ATOM 1027 NE2 GLN A 842 -6.105 -5.978 -7.471 1.00 0.00 N ATOM 0 H GLN A 842 -7.002 -1.475 -7.694 1.00 0.00 H new ATOM 0 HA GLN A 842 -9.537 -2.513 -7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 842 -7.073 -3.376 -6.479 1.00 0.00 H new ATOM 0 HB3 GLN A 842 -8.536 -4.335 -6.385 1.00 0.00 H new ATOM 0 HG2 GLN A 842 -8.483 -4.250 -9.000 1.00 0.00 H new ATOM 0 HG3 GLN A 842 -6.813 -3.761 -8.796 1.00 0.00 H new ATOM 0 HE21 GLN A 842 -5.563 -5.193 -7.108 1.00 0.00 H new ATOM 0 HE22 GLN A 842 -5.784 -6.934 -7.318 1.00 0.00 H new ATOM 1036 N TYR A 843 -8.906 -1.832 -4.818 1.00 0.00 N ATOM 1037 CA TYR A 843 -9.541 -1.554 -3.535 1.00 0.00 C ATOM 1038 C TYR A 843 -10.602 -0.467 -3.676 1.00 0.00 C ATOM 1039 O TYR A 843 -11.763 -0.668 -3.319 1.00 0.00 O ATOM 1040 CB TYR A 843 -8.493 -1.129 -2.505 1.00 0.00 C ATOM 1041 CG TYR A 843 -8.955 -1.278 -1.073 1.00 0.00 C ATOM 1042 CD1 TYR A 843 -9.855 -0.379 -0.516 1.00 0.00 C ATOM 1043 CD2 TYR A 843 -8.491 -2.319 -0.278 1.00 0.00 C ATOM 1044 CE1 TYR A 843 -10.280 -0.511 0.792 1.00 0.00 C ATOM 1045 CE2 TYR A 843 -8.911 -2.459 1.031 1.00 0.00 C ATOM 1046 CZ TYR A 843 -9.806 -1.553 1.561 1.00 0.00 C ATOM 1047 OH TYR A 843 -10.226 -1.689 2.865 1.00 0.00 O ATOM 0 H TYR A 843 -7.886 -1.814 -4.797 1.00 0.00 H new ATOM 0 HA TYR A 843 -10.027 -2.468 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 843 -7.591 -1.724 -2.650 1.00 0.00 H new ATOM 0 HB3 TYR A 843 -8.221 -0.089 -2.684 1.00 0.00 H new ATOM 0 HD1 TYR A 843 -10.229 0.438 -1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 843 -7.791 -3.030 -0.690 1.00 0.00 H new ATOM 0 HE1 TYR A 843 -10.979 0.198 1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 843 -8.541 -3.273 1.636 1.00 0.00 H new ATOM 0 HH TYR A 843 -9.798 -2.474 3.266 1.00 0.00 H new ATOM 1057 N ILE A 844 -10.194 0.684 -4.200 1.00 0.00 N ATOM 1058 CA ILE A 844 -11.109 1.803 -4.390 1.00 0.00 C ATOM 1059 C ILE A 844 -12.363 1.365 -5.139 1.00 0.00 C ATOM 1060 O ILE A 844 -13.482 1.643 -4.710 1.00 0.00 O ATOM 1061 CB ILE A 844 -10.437 2.953 -5.163 1.00 0.00 C ATOM 1062 CG1 ILE A 844 -9.270 3.525 -4.357 1.00 0.00 C ATOM 1063 CG2 ILE A 844 -11.453 4.041 -5.481 1.00 0.00 C ATOM 1064 CD1 ILE A 844 -9.565 3.663 -2.880 1.00 0.00 C ATOM 0 H ILE A 844 -9.236 0.866 -4.500 1.00 0.00 H new ATOM 0 HA ILE A 844 -11.387 2.157 -3.397 1.00 0.00 H new ATOM 0 HB ILE A 844 -10.047 2.561 -6.102 1.00 0.00 H new ATOM 0 HG12 ILE A 844 -8.400 2.882 -4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 844 -9.006 4.503 -4.759 1.00 0.00 H new ATOM 0 HG21 ILE A 844 -10.964 4.847 -6.027 1.00 0.00 H new ATOM 0 HG22 ILE A 844 -12.254 3.624 -6.091 1.00 0.00 H new ATOM 0 HG23 ILE A 844 -11.870 4.432 -4.553 1.00 0.00 H new ATOM 0 HD11 ILE A 844 -8.693 4.075 -2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 844 -10.415 4.330 -2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 844 -9.799 2.684 -2.463 1.00 0.00 H new ATOM 1076 N GLU A 845 -12.167 0.678 -6.261 1.00 0.00 N ATOM 1077 CA GLU A 845 -13.283 0.202 -7.069 1.00 0.00 C ATOM 1078 C GLU A 845 -14.316 -0.514 -6.202 1.00 0.00 C ATOM 1079 O GLU A 845 -15.518 -0.286 -6.333 1.00 0.00 O ATOM 1080 CB GLU A 845 -12.782 -0.739 -8.166 1.00 0.00 C ATOM 1081 CG GLU A 845 -12.240 -0.016 -9.388 1.00 0.00 C ATOM 1082 CD GLU A 845 -12.276 -0.874 -10.637 1.00 0.00 C ATOM 1083 OE1 GLU A 845 -13.222 -1.676 -10.780 1.00 0.00 O ATOM 1084 OE2 GLU A 845 -11.357 -0.742 -11.473 1.00 0.00 O ATOM 0 H GLU A 845 -11.247 0.439 -6.630 1.00 0.00 H new ATOM 0 HA GLU A 845 -13.759 1.067 -7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 845 -12.000 -1.378 -7.756 1.00 0.00 H new ATOM 0 HB3 GLU A 845 -13.599 -1.392 -8.473 1.00 0.00 H new ATOM 0 HG2 GLU A 845 -12.822 0.890 -9.557 1.00 0.00 H new ATOM 0 HG3 GLU A 845 -11.213 0.296 -9.195 1.00 0.00 H new ATOM 1091 N LYS A 846 -13.837 -1.381 -5.317 1.00 0.00 N ATOM 1092 CA LYS A 846 -14.716 -2.131 -4.427 1.00 0.00 C ATOM 1093 C LYS A 846 -15.516 -1.190 -3.533 1.00 0.00 C ATOM 1094 O LYS A 846 -16.720 -1.370 -3.346 1.00 0.00 O ATOM 1095 CB LYS A 846 -13.900 -3.099 -3.567 1.00 0.00 C ATOM 1096 CG LYS A 846 -14.746 -4.130 -2.841 1.00 0.00 C ATOM 1097 CD LYS A 846 -13.943 -4.865 -1.781 1.00 0.00 C ATOM 1098 CE LYS A 846 -14.782 -5.922 -1.080 1.00 0.00 C ATOM 1099 NZ LYS A 846 -15.895 -5.317 -0.296 1.00 0.00 N ATOM 0 H LYS A 846 -12.844 -1.582 -5.197 1.00 0.00 H new ATOM 0 HA LYS A 846 -15.414 -2.700 -5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 846 -13.179 -3.615 -4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 846 -13.330 -2.528 -2.834 1.00 0.00 H new ATOM 0 HG2 LYS A 846 -15.600 -3.638 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 846 -15.143 -4.847 -3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 846 -13.074 -5.335 -2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 846 -13.568 -4.151 -1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 846 -15.191 -6.610 -1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 846 -14.147 -6.508 -0.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 846 -16.337 -6.047 0.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 846 -15.521 -4.557 0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 846 -16.605 -4.924 -0.947 1.00 0.00 H new ATOM 1113 N ILE A 847 -14.841 -0.186 -2.984 1.00 0.00 N ATOM 1114 CA ILE A 847 -15.491 0.784 -2.111 1.00 0.00 C ATOM 1115 C ILE A 847 -16.652 1.471 -2.822 1.00 0.00 C ATOM 1116 O ILE A 847 -17.811 1.302 -2.444 1.00 0.00 O ATOM 1117 CB ILE A 847 -14.498 1.855 -1.622 1.00 0.00 C ATOM 1118 CG1 ILE A 847 -13.346 1.201 -0.855 1.00 0.00 C ATOM 1119 CG2 ILE A 847 -15.209 2.878 -0.749 1.00 0.00 C ATOM 1120 CD1 ILE A 847 -12.255 2.172 -0.461 1.00 0.00 C ATOM 0 H ILE A 847 -13.845 -0.023 -3.128 1.00 0.00 H new ATOM 0 HA ILE A 847 -15.870 0.231 -1.251 1.00 0.00 H new ATOM 0 HB ILE A 847 -14.086 2.371 -2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 847 -13.741 0.727 0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 847 -12.914 0.411 -1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 847 -14.494 3.628 -0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 847 -15.998 3.362 -1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 847 -15.646 2.378 0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 847 -11.472 1.640 0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 847 -11.833 2.628 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 847 -12.673 2.949 0.179 1.00 0.00 H new ATOM 1132 N ALA A 848 -16.333 2.245 -3.854 1.00 0.00 N ATOM 1133 CA ALA A 848 -17.350 2.954 -4.621 1.00 0.00 C ATOM 1134 C ALA A 848 -18.439 2.001 -5.101 1.00 0.00 C ATOM 1135 O ALA A 848 -19.629 2.302 -5.004 1.00 0.00 O ATOM 1136 CB ALA A 848 -16.715 3.672 -5.802 1.00 0.00 C ATOM 0 H ALA A 848 -15.378 2.397 -4.178 1.00 0.00 H new ATOM 0 HA ALA A 848 -17.813 3.693 -3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 848 -17.486 4.197 -6.366 1.00 0.00 H new ATOM 0 HB2 ALA A 848 -15.979 4.389 -5.439 1.00 0.00 H new ATOM 0 HB3 ALA A 848 -16.224 2.945 -6.449 1.00 0.00 H new