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 -31:sc= 0.891 USER MOD Set 1.2: A 805 ASN : amide:sc= -3.26! C(o=-2.4!,f=-4!) USER MOD Single : A 794 LYS NZ :NH3+ 167:sc=-0.00128 (180deg=-0.123) USER MOD Single : A 796 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0766) USER MOD Single : A 797 SER OG : rot 180:sc= 0 USER MOD Single : A 806 HIS : no HE2:sc= -0.0544 X(o=-0.054,f=-0.48) USER MOD Single : A 807 HIS : no HD1:sc=-0.00134 X(o=-0.0013,f=-0.15) USER MOD Single : A 810 SER OG : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 812 SER OG : rot -164:sc= 0.658 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 818 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 180:sc= 0 USER MOD Single : A 827 TYR OH : rot 15:sc= -0.0951 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 -149:sc= -0.332 (180deg=-1.32) 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 843 TYR OH : rot 180:sc= -0.526 USER MOD Single : A 846 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 208 N GLU A 793 2.107 -12.403 -1.962 1.00 0.00 N ATOM 209 CA GLU A 793 0.898 -12.161 -1.184 1.00 0.00 C ATOM 210 C GLU A 793 1.188 -11.244 0.001 1.00 0.00 C ATOM 211 O GLU A 793 0.490 -10.254 0.221 1.00 0.00 O ATOM 212 CB GLU A 793 0.310 -13.483 -0.687 1.00 0.00 C ATOM 213 CG GLU A 793 -0.376 -14.291 -1.776 1.00 0.00 C ATOM 214 CD GLU A 793 -1.632 -13.619 -2.297 1.00 0.00 C ATOM 215 OE1 GLU A 793 -2.410 -13.096 -1.472 1.00 0.00 O ATOM 216 OE2 GLU A 793 -1.836 -13.616 -3.529 1.00 0.00 O ATOM 0 HA GLU A 793 0.172 -11.670 -1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 793 1.107 -14.083 -0.248 1.00 0.00 H new ATOM 0 HB3 GLU A 793 -0.408 -13.276 0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 793 0.319 -14.444 -2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 793 -0.631 -15.277 -1.386 1.00 0.00 H new ATOM 223 N LYS A 794 2.223 -11.581 0.763 1.00 0.00 N ATOM 224 CA LYS A 794 2.609 -10.790 1.925 1.00 0.00 C ATOM 225 C LYS A 794 2.640 -9.303 1.585 1.00 0.00 C ATOM 226 O LYS A 794 1.986 -8.493 2.242 1.00 0.00 O ATOM 227 CB LYS A 794 3.979 -11.236 2.440 1.00 0.00 C ATOM 228 CG LYS A 794 4.303 -10.721 3.831 1.00 0.00 C ATOM 229 CD LYS A 794 3.644 -11.568 4.907 1.00 0.00 C ATOM 230 CE LYS A 794 4.407 -12.862 5.143 1.00 0.00 C ATOM 231 NZ LYS A 794 5.690 -12.627 5.861 1.00 0.00 N ATOM 0 H LYS A 794 2.810 -12.398 0.596 1.00 0.00 H new ATOM 0 HA LYS A 794 1.865 -10.951 2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 794 4.018 -12.325 2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 794 4.747 -10.894 1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 794 5.383 -10.721 3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 794 3.969 -9.688 3.924 1.00 0.00 H new ATOM 0 HD2 LYS A 794 3.591 -11.001 5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 794 2.619 -11.797 4.615 1.00 0.00 H new ATOM 0 HE2 LYS A 794 3.788 -13.548 5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 794 4.609 -13.344 4.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 794 6.072 -13.535 6.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 794 6.373 -12.182 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 794 5.523 -12.000 6.674 1.00 0.00 H new ATOM 245 N ILE A 795 3.403 -8.953 0.556 1.00 0.00 N ATOM 246 CA ILE A 795 3.517 -7.564 0.128 1.00 0.00 C ATOM 247 C ILE A 795 2.147 -6.968 -0.176 1.00 0.00 C ATOM 248 O ILE A 795 1.814 -5.878 0.288 1.00 0.00 O ATOM 249 CB ILE A 795 4.411 -7.430 -1.119 1.00 0.00 C ATOM 250 CG1 ILE A 795 5.816 -7.962 -0.826 1.00 0.00 C ATOM 251 CG2 ILE A 795 4.472 -5.980 -1.574 1.00 0.00 C ATOM 252 CD1 ILE A 795 6.572 -8.387 -2.065 1.00 0.00 C ATOM 0 H ILE A 795 3.952 -9.611 0.003 1.00 0.00 H new ATOM 0 HA ILE A 795 3.974 -7.017 0.953 1.00 0.00 H new ATOM 0 HB ILE A 795 3.978 -8.025 -1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 795 6.387 -7.191 -0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 795 5.740 -8.812 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 795 5.108 -5.902 -2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 795 3.468 -5.633 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 795 4.884 -5.365 -0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 795 7.559 -8.753 -1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 795 6.023 -9.180 -2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 795 6.680 -7.535 -2.736 1.00 0.00 H new ATOM 264 N LYS A 796 1.353 -7.693 -0.958 1.00 0.00 N ATOM 265 CA LYS A 796 0.017 -7.239 -1.323 1.00 0.00 C ATOM 266 C LYS A 796 -0.822 -6.962 -0.080 1.00 0.00 C ATOM 267 O LYS A 796 -1.513 -5.947 0.001 1.00 0.00 O ATOM 268 CB LYS A 796 -0.678 -8.286 -2.198 1.00 0.00 C ATOM 269 CG LYS A 796 -2.138 -7.973 -2.475 1.00 0.00 C ATOM 270 CD LYS A 796 -2.941 -9.238 -2.730 1.00 0.00 C ATOM 271 CE LYS A 796 -2.935 -9.615 -4.203 1.00 0.00 C ATOM 272 NZ LYS A 796 -1.732 -10.415 -4.566 1.00 0.00 N ATOM 0 H LYS A 796 1.613 -8.598 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 796 0.117 -6.311 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 796 -0.146 -8.366 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 796 -0.609 -9.258 -1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 796 -2.563 -7.436 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 796 -2.212 -7.313 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 796 -2.527 -10.057 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 796 -3.968 -9.092 -2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 796 -3.834 -10.185 -4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 796 -2.966 -8.710 -4.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 796 -1.873 -10.850 -5.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 796 -0.898 -9.794 -4.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 796 -1.583 -11.160 -3.856 1.00 0.00 H new ATOM 286 N SER A 797 -0.756 -7.871 0.888 1.00 0.00 N ATOM 287 CA SER A 797 -1.512 -7.725 2.127 1.00 0.00 C ATOM 288 C SER A 797 -1.134 -6.433 2.844 1.00 0.00 C ATOM 289 O SER A 797 -2.001 -5.687 3.300 1.00 0.00 O ATOM 290 CB SER A 797 -1.262 -8.923 3.045 1.00 0.00 C ATOM 291 OG SER A 797 -1.888 -8.740 4.303 1.00 0.00 O ATOM 0 H SER A 797 -0.187 -8.716 0.838 1.00 0.00 H new ATOM 0 HA SER A 797 -2.572 -7.684 1.875 1.00 0.00 H new ATOM 0 HB2 SER A 797 -1.641 -9.831 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 797 -0.190 -9.060 3.185 1.00 0.00 H new ATOM 0 HG SER A 797 -1.715 -9.520 4.871 1.00 0.00 H new ATOM 297 N ASP A 798 0.165 -6.175 2.940 1.00 0.00 N ATOM 298 CA ASP A 798 0.659 -4.973 3.601 1.00 0.00 C ATOM 299 C ASP A 798 0.185 -3.719 2.874 1.00 0.00 C ATOM 300 O ASP A 798 -0.311 -2.778 3.494 1.00 0.00 O ATOM 301 CB ASP A 798 2.187 -4.992 3.667 1.00 0.00 C ATOM 302 CG ASP A 798 2.709 -5.927 4.740 1.00 0.00 C ATOM 303 OD1 ASP A 798 2.283 -5.789 5.905 1.00 0.00 O ATOM 304 OD2 ASP A 798 3.544 -6.797 4.414 1.00 0.00 O ATOM 0 H ASP A 798 0.895 -6.782 2.568 1.00 0.00 H new ATOM 0 HA ASP A 798 0.260 -4.956 4.615 1.00 0.00 H new ATOM 0 HB2 ASP A 798 2.586 -5.296 2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 798 2.552 -3.983 3.860 1.00 0.00 H new ATOM 309 N PHE A 799 0.342 -3.711 1.554 1.00 0.00 N ATOM 310 CA PHE A 799 -0.069 -2.572 0.742 1.00 0.00 C ATOM 311 C PHE A 799 -1.517 -2.189 1.034 1.00 0.00 C ATOM 312 O PHE A 799 -1.810 -1.045 1.384 1.00 0.00 O ATOM 313 CB PHE A 799 0.095 -2.893 -0.745 1.00 0.00 C ATOM 314 CG PHE A 799 0.045 -1.681 -1.630 1.00 0.00 C ATOM 315 CD1 PHE A 799 1.037 -0.716 -1.562 1.00 0.00 C ATOM 316 CD2 PHE A 799 -0.995 -1.506 -2.529 1.00 0.00 C ATOM 317 CE1 PHE A 799 0.992 0.402 -2.374 1.00 0.00 C ATOM 318 CE2 PHE A 799 -1.044 -0.390 -3.345 1.00 0.00 C ATOM 319 CZ PHE A 799 -0.049 0.564 -3.267 1.00 0.00 C ATOM 0 H PHE A 799 0.751 -4.481 1.024 1.00 0.00 H new ATOM 0 HA PHE A 799 0.570 -1.727 0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 799 1.046 -3.403 -0.895 1.00 0.00 H new ATOM 0 HB3 PHE A 799 -0.690 -3.586 -1.047 1.00 0.00 H new ATOM 0 HD1 PHE A 799 1.854 -0.839 -0.867 1.00 0.00 H new ATOM 0 HD2 PHE A 799 -1.776 -2.249 -2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 799 1.770 1.148 -2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 799 -1.859 -0.265 -4.042 1.00 0.00 H new ATOM 0 HZ PHE A 799 -0.085 1.436 -3.903 1.00 0.00 H new ATOM 329 N PHE A 800 -2.419 -3.154 0.888 1.00 0.00 N ATOM 330 CA PHE A 800 -3.837 -2.919 1.134 1.00 0.00 C ATOM 331 C PHE A 800 -4.058 -2.339 2.528 1.00 0.00 C ATOM 332 O PHE A 800 -4.734 -1.324 2.689 1.00 0.00 O ATOM 333 CB PHE A 800 -4.626 -4.220 0.979 1.00 0.00 C ATOM 334 CG PHE A 800 -4.918 -4.578 -0.450 1.00 0.00 C ATOM 335 CD1 PHE A 800 -5.409 -3.627 -1.330 1.00 0.00 C ATOM 336 CD2 PHE A 800 -4.702 -5.865 -0.914 1.00 0.00 C ATOM 337 CE1 PHE A 800 -5.679 -3.952 -2.646 1.00 0.00 C ATOM 338 CE2 PHE A 800 -4.969 -6.197 -2.229 1.00 0.00 C ATOM 339 CZ PHE A 800 -5.459 -5.239 -3.095 1.00 0.00 C ATOM 0 H PHE A 800 -2.193 -4.106 0.601 1.00 0.00 H new ATOM 0 HA PHE A 800 -4.193 -2.197 0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 800 -4.066 -5.033 1.441 1.00 0.00 H new ATOM 0 HB3 PHE A 800 -5.567 -4.132 1.523 1.00 0.00 H new ATOM 0 HD1 PHE A 800 -5.583 -2.619 -0.983 1.00 0.00 H new ATOM 0 HD2 PHE A 800 -4.320 -6.618 -0.240 1.00 0.00 H new ATOM 0 HE1 PHE A 800 -6.061 -3.201 -3.322 1.00 0.00 H new ATOM 0 HE2 PHE A 800 -4.795 -7.204 -2.579 1.00 0.00 H new ATOM 0 HZ PHE A 800 -5.670 -5.496 -4.122 1.00 0.00 H new ATOM 349 N GLU A 801 -3.482 -2.994 3.532 1.00 0.00 N ATOM 350 CA GLU A 801 -3.617 -2.544 4.913 1.00 0.00 C ATOM 351 C GLU A 801 -3.426 -1.034 5.015 1.00 0.00 C ATOM 352 O GLU A 801 -4.276 -0.324 5.555 1.00 0.00 O ATOM 353 CB GLU A 801 -2.602 -3.259 5.807 1.00 0.00 C ATOM 354 CG GLU A 801 -3.042 -4.649 6.237 1.00 0.00 C ATOM 355 CD GLU A 801 -4.455 -4.669 6.786 1.00 0.00 C ATOM 356 OE1 GLU A 801 -4.625 -4.423 7.999 1.00 0.00 O ATOM 357 OE2 GLU A 801 -5.392 -4.932 6.003 1.00 0.00 O ATOM 0 H GLU A 801 -2.919 -3.836 3.415 1.00 0.00 H new ATOM 0 HA GLU A 801 -4.624 -2.789 5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 801 -1.653 -3.336 5.276 1.00 0.00 H new ATOM 0 HB3 GLU A 801 -2.422 -2.653 6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 801 -2.977 -5.326 5.385 1.00 0.00 H new ATOM 0 HG3 GLU A 801 -2.356 -5.025 6.996 1.00 0.00 H new ATOM 364 N LEU A 802 -2.305 -0.549 4.493 1.00 0.00 N ATOM 365 CA LEU A 802 -2.001 0.878 4.525 1.00 0.00 C ATOM 366 C LEU A 802 -3.107 1.685 3.853 1.00 0.00 C ATOM 367 O LEU A 802 -3.786 2.485 4.499 1.00 0.00 O ATOM 368 CB LEU A 802 -0.663 1.149 3.834 1.00 0.00 C ATOM 369 CG LEU A 802 -0.303 2.620 3.625 1.00 0.00 C ATOM 370 CD1 LEU A 802 0.137 3.253 4.936 1.00 0.00 C ATOM 371 CD2 LEU A 802 0.788 2.758 2.573 1.00 0.00 C ATOM 0 H LEU A 802 -1.592 -1.122 4.043 1.00 0.00 H new ATOM 0 HA LEU A 802 -1.934 1.188 5.568 1.00 0.00 H new ATOM 0 HB2 LEU A 802 0.128 0.682 4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 802 -0.672 0.656 2.862 1.00 0.00 H new ATOM 0 HG LEU A 802 -1.191 3.144 3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 802 0.389 4.300 4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 802 -0.673 3.187 5.662 1.00 0.00 H new ATOM 0 HD13 LEU A 802 1.011 2.726 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 802 1.031 3.812 2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 802 1.678 2.219 2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 802 0.437 2.342 1.628 1.00 0.00 H new ATOM 383 N LEU A 803 -3.284 1.470 2.555 1.00 0.00 N ATOM 384 CA LEU A 803 -4.310 2.177 1.795 1.00 0.00 C ATOM 385 C LEU A 803 -5.613 2.256 2.583 1.00 0.00 C ATOM 386 O LEU A 803 -6.103 3.344 2.885 1.00 0.00 O ATOM 387 CB LEU A 803 -4.551 1.479 0.455 1.00 0.00 C ATOM 388 CG LEU A 803 -3.311 1.224 -0.402 1.00 0.00 C ATOM 389 CD1 LEU A 803 -3.662 0.363 -1.605 1.00 0.00 C ATOM 390 CD2 LEU A 803 -2.691 2.540 -0.848 1.00 0.00 C ATOM 0 H LEU A 803 -2.731 0.812 2.006 1.00 0.00 H new ATOM 0 HA LEU A 803 -3.957 3.192 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 803 -5.037 0.523 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 803 -5.251 2.081 -0.125 1.00 0.00 H new ATOM 0 HG LEU A 803 -2.579 0.687 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 803 -2.767 0.192 -2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 803 -4.059 -0.593 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 803 -4.412 0.872 -2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 803 -1.810 2.339 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 803 -3.416 3.104 -1.435 1.00 0.00 H new ATOM 0 HD23 LEU A 803 -2.402 3.121 0.028 1.00 0.00 H new ATOM 402 N SER A 804 -6.169 1.095 2.915 1.00 0.00 N ATOM 403 CA SER A 804 -7.417 1.032 3.667 1.00 0.00 C ATOM 404 C SER A 804 -7.330 1.876 4.935 1.00 0.00 C ATOM 405 O SER A 804 -8.270 2.590 5.284 1.00 0.00 O ATOM 406 CB SER A 804 -7.747 -0.418 4.028 1.00 0.00 C ATOM 407 OG SER A 804 -6.781 -0.955 4.914 1.00 0.00 O ATOM 0 H SER A 804 -5.775 0.185 2.675 1.00 0.00 H new ATOM 0 HA SER A 804 -8.212 1.433 3.038 1.00 0.00 H new ATOM 0 HB2 SER A 804 -8.734 -0.466 4.488 1.00 0.00 H new ATOM 0 HB3 SER A 804 -7.789 -1.021 3.121 1.00 0.00 H new ATOM 0 HG SER A 804 -5.910 -0.543 4.736 1.00 0.00 H new ATOM 413 N ASN A 805 -6.195 1.789 5.620 1.00 0.00 N ATOM 414 CA ASN A 805 -5.984 2.544 6.850 1.00 0.00 C ATOM 415 C ASN A 805 -6.118 4.042 6.598 1.00 0.00 C ATOM 416 O ASN A 805 -6.444 4.809 7.505 1.00 0.00 O ATOM 417 CB ASN A 805 -4.604 2.235 7.432 1.00 0.00 C ATOM 418 CG ASN A 805 -4.462 0.783 7.846 1.00 0.00 C ATOM 419 OD1 ASN A 805 -5.423 0.014 7.794 1.00 0.00 O ATOM 420 ND2 ASN A 805 -3.260 0.400 8.261 1.00 0.00 N ATOM 0 H ASN A 805 -5.407 1.203 5.344 1.00 0.00 H new ATOM 0 HA ASN A 805 -6.749 2.244 7.567 1.00 0.00 H new ATOM 0 HB2 ASN A 805 -3.839 2.476 6.694 1.00 0.00 H new ATOM 0 HB3 ASN A 805 -4.426 2.875 8.296 1.00 0.00 H new ATOM 0 HD21 ASN A 805 -3.105 -0.565 8.553 1.00 0.00 H new ATOM 0 HD22 ASN A 805 -2.492 1.071 8.288 1.00 0.00 H new ATOM 427 N HIS A 806 -5.866 4.454 5.359 1.00 0.00 N ATOM 428 CA HIS A 806 -5.960 5.861 4.987 1.00 0.00 C ATOM 429 C HIS A 806 -7.405 6.250 4.695 1.00 0.00 C ATOM 430 O HIS A 806 -7.673 7.070 3.816 1.00 0.00 O ATOM 431 CB HIS A 806 -5.085 6.146 3.766 1.00 0.00 C ATOM 432 CG HIS A 806 -3.636 6.331 4.096 1.00 0.00 C ATOM 433 ND1 HIS A 806 -2.893 7.403 3.650 1.00 0.00 N ATOM 434 CD2 HIS A 806 -2.793 5.572 4.835 1.00 0.00 C ATOM 435 CE1 HIS A 806 -1.656 7.296 4.099 1.00 0.00 C ATOM 436 NE2 HIS A 806 -1.569 6.193 4.821 1.00 0.00 N ATOM 0 H HIS A 806 -5.595 3.833 4.596 1.00 0.00 H new ATOM 0 HA HIS A 806 -5.605 6.459 5.827 1.00 0.00 H new ATOM 0 HB2 HIS A 806 -5.185 5.324 3.058 1.00 0.00 H new ATOM 0 HB3 HIS A 806 -5.453 7.043 3.267 1.00 0.00 H new ATOM 0 HD1 HIS A 806 -3.244 8.161 3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 806 -3.038 4.650 5.341 1.00 0.00 H new ATOM 0 HE1 HIS A 806 -0.852 7.992 3.909 1.00 0.00 H new ATOM 444 N HIS A 807 -8.335 5.657 5.437 1.00 0.00 N ATOM 445 CA HIS A 807 -9.754 5.942 5.258 1.00 0.00 C ATOM 446 C HIS A 807 -10.067 6.238 3.794 1.00 0.00 C ATOM 447 O HIS A 807 -10.629 7.285 3.468 1.00 0.00 O ATOM 448 CB HIS A 807 -10.173 7.125 6.131 1.00 0.00 C ATOM 449 CG HIS A 807 -10.492 6.744 7.544 1.00 0.00 C ATOM 450 ND1 HIS A 807 -10.106 5.545 8.105 1.00 0.00 N ATOM 451 CD2 HIS A 807 -11.163 7.411 8.511 1.00 0.00 C ATOM 452 CE1 HIS A 807 -10.527 5.491 9.356 1.00 0.00 C ATOM 453 NE2 HIS A 807 -11.171 6.611 9.627 1.00 0.00 N ATOM 0 H HIS A 807 -8.131 4.976 6.168 1.00 0.00 H new ATOM 0 HA HIS A 807 -10.318 5.060 5.561 1.00 0.00 H new ATOM 0 HB2 HIS A 807 -9.372 7.865 6.135 1.00 0.00 H new ATOM 0 HB3 HIS A 807 -11.046 7.603 5.686 1.00 0.00 H new ATOM 0 HD2 HIS A 807 -11.609 8.390 8.422 1.00 0.00 H new ATOM 0 HE1 HIS A 807 -10.371 4.670 10.040 1.00 0.00 H new ATOM 0 HE2 HIS A 807 -11.604 6.844 10.520 1.00 0.00 H new ATOM 461 N LEU A 808 -9.701 5.312 2.916 1.00 0.00 N ATOM 462 CA LEU A 808 -9.942 5.474 1.487 1.00 0.00 C ATOM 463 C LEU A 808 -11.353 5.993 1.228 1.00 0.00 C ATOM 464 O LEU A 808 -12.249 5.822 2.054 1.00 0.00 O ATOM 465 CB LEU A 808 -9.734 4.143 0.760 1.00 0.00 C ATOM 466 CG LEU A 808 -8.319 3.568 0.806 1.00 0.00 C ATOM 467 CD1 LEU A 808 -8.277 2.200 0.142 1.00 0.00 C ATOM 468 CD2 LEU A 808 -7.335 4.517 0.136 1.00 0.00 C ATOM 0 H LEU A 808 -9.236 4.440 3.169 1.00 0.00 H new ATOM 0 HA LEU A 808 -9.230 6.205 1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 808 -10.417 3.408 1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 808 -10.018 4.274 -0.284 1.00 0.00 H new ATOM 0 HG LEU A 808 -8.029 3.452 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 808 -7.262 1.806 0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 808 -8.951 1.521 0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 808 -8.588 2.291 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 808 -6.333 4.091 0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 808 -7.623 4.664 -0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 808 -7.344 5.476 0.654 1.00 0.00 H new ATOM 480 N ASP A 809 -11.543 6.625 0.075 1.00 0.00 N ATOM 481 CA ASP A 809 -12.845 7.166 -0.294 1.00 0.00 C ATOM 482 C ASP A 809 -13.154 6.886 -1.762 1.00 0.00 C ATOM 483 O ASP A 809 -12.276 6.483 -2.525 1.00 0.00 O ATOM 484 CB ASP A 809 -12.889 8.672 -0.030 1.00 0.00 C ATOM 485 CG ASP A 809 -13.358 9.000 1.374 1.00 0.00 C ATOM 486 OD1 ASP A 809 -14.531 8.712 1.691 1.00 0.00 O ATOM 487 OD2 ASP A 809 -12.551 9.544 2.156 1.00 0.00 O ATOM 0 H ASP A 809 -10.812 6.775 -0.620 1.00 0.00 H new ATOM 0 HA ASP A 809 -13.601 6.675 0.318 1.00 0.00 H new ATOM 0 HB2 ASP A 809 -11.896 9.095 -0.186 1.00 0.00 H new ATOM 0 HB3 ASP A 809 -13.554 9.145 -0.752 1.00 0.00 H new ATOM 492 N SER A 810 -14.407 7.100 -2.149 1.00 0.00 N ATOM 493 CA SER A 810 -14.833 6.865 -3.524 1.00 0.00 C ATOM 494 C SER A 810 -14.222 7.898 -4.466 1.00 0.00 C ATOM 495 O SER A 810 -14.305 7.765 -5.686 1.00 0.00 O ATOM 496 CB SER A 810 -16.359 6.909 -3.622 1.00 0.00 C ATOM 497 OG SER A 810 -16.876 8.083 -3.018 1.00 0.00 O ATOM 0 H SER A 810 -15.145 7.436 -1.530 1.00 0.00 H new ATOM 0 HA SER A 810 -14.485 5.876 -3.822 1.00 0.00 H new ATOM 0 HB2 SER A 810 -16.660 6.872 -4.669 1.00 0.00 H new ATOM 0 HB3 SER A 810 -16.783 6.030 -3.137 1.00 0.00 H new ATOM 0 HG SER A 810 -17.853 8.088 -3.096 1.00 0.00 H new ATOM 503 N GLN A 811 -13.609 8.926 -3.888 1.00 0.00 N ATOM 504 CA GLN A 811 -12.984 9.983 -4.676 1.00 0.00 C ATOM 505 C GLN A 811 -11.484 10.046 -4.409 1.00 0.00 C ATOM 506 O GLN A 811 -10.872 11.110 -4.498 1.00 0.00 O ATOM 507 CB GLN A 811 -13.628 11.333 -4.358 1.00 0.00 C ATOM 508 CG GLN A 811 -15.011 11.506 -4.966 1.00 0.00 C ATOM 509 CD GLN A 811 -15.412 12.962 -5.098 1.00 0.00 C ATOM 510 OE1 GLN A 811 -15.065 13.792 -4.258 1.00 0.00 O ATOM 511 NE2 GLN A 811 -16.148 13.279 -6.158 1.00 0.00 N ATOM 0 H GLN A 811 -13.532 9.050 -2.879 1.00 0.00 H new ATOM 0 HA GLN A 811 -13.137 9.755 -5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 811 -13.699 11.446 -3.276 1.00 0.00 H new ATOM 0 HB3 GLN A 811 -12.979 12.130 -4.720 1.00 0.00 H new ATOM 0 HG2 GLN A 811 -15.033 11.036 -5.949 1.00 0.00 H new ATOM 0 HG3 GLN A 811 -15.743 10.986 -4.348 1.00 0.00 H new ATOM 0 HE21 GLN A 811 -16.413 12.558 -6.829 1.00 0.00 H new ATOM 0 HE22 GLN A 811 -16.448 14.243 -6.300 1.00 0.00 H new ATOM 520 N SER A 812 -10.897 8.899 -4.080 1.00 0.00 N ATOM 521 CA SER A 812 -9.469 8.825 -3.796 1.00 0.00 C ATOM 522 C SER A 812 -8.656 8.857 -5.086 1.00 0.00 C ATOM 523 O SER A 812 -8.893 8.069 -6.001 1.00 0.00 O ATOM 524 CB SER A 812 -9.149 7.552 -3.009 1.00 0.00 C ATOM 525 OG SER A 812 -9.468 7.707 -1.637 1.00 0.00 O ATOM 0 H SER A 812 -11.389 8.009 -4.004 1.00 0.00 H new ATOM 0 HA SER A 812 -9.198 9.693 -3.195 1.00 0.00 H new ATOM 0 HB2 SER A 812 -9.709 6.714 -3.423 1.00 0.00 H new ATOM 0 HB3 SER A 812 -8.091 7.312 -3.115 1.00 0.00 H new ATOM 0 HG SER A 812 -9.032 6.999 -1.118 1.00 0.00 H new ATOM 531 N ARG A 813 -7.696 9.774 -5.151 1.00 0.00 N ATOM 532 CA ARG A 813 -6.848 9.911 -6.329 1.00 0.00 C ATOM 533 C ARG A 813 -5.474 9.295 -6.083 1.00 0.00 C ATOM 534 O ARG A 813 -4.775 9.667 -5.141 1.00 0.00 O ATOM 535 CB ARG A 813 -6.698 11.385 -6.707 1.00 0.00 C ATOM 536 CG ARG A 813 -7.903 11.952 -7.440 1.00 0.00 C ATOM 537 CD ARG A 813 -7.805 11.716 -8.939 1.00 0.00 C ATOM 538 NE ARG A 813 -6.621 12.346 -9.516 1.00 0.00 N ATOM 539 CZ ARG A 813 -6.448 12.530 -10.820 1.00 0.00 C ATOM 540 NH1 ARG A 813 -7.378 12.134 -11.678 1.00 0.00 N ATOM 541 NH2 ARG A 813 -5.343 13.111 -11.269 1.00 0.00 N ATOM 0 H ARG A 813 -7.486 10.433 -4.401 1.00 0.00 H new ATOM 0 HA ARG A 813 -7.324 9.379 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG A 813 -6.527 11.968 -5.802 1.00 0.00 H new ATOM 0 HB3 ARG A 813 -5.814 11.502 -7.334 1.00 0.00 H new ATOM 0 HG2 ARG A 813 -8.813 11.491 -7.057 1.00 0.00 H new ATOM 0 HG3 ARG A 813 -7.980 13.021 -7.243 1.00 0.00 H new ATOM 0 HD2 ARG A 813 -7.778 10.644 -9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 813 -8.698 12.107 -9.427 1.00 0.00 H new ATOM 0 HE ARG A 813 -5.886 12.662 -8.883 1.00 0.00 H new ATOM 0 HH11 ARG A 813 -8.229 11.687 -11.337 1.00 0.00 H new ATOM 0 HH12 ARG A 813 -7.242 12.277 -12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 813 -4.625 13.417 -10.613 1.00 0.00 H new ATOM 0 HH22 ARG A 813 -5.212 13.252 -12.271 1.00 0.00 H new ATOM 555 N TRP A 814 -5.094 8.351 -6.937 1.00 0.00 N ATOM 556 CA TRP A 814 -3.803 7.683 -6.812 1.00 0.00 C ATOM 557 C TRP A 814 -2.689 8.693 -6.559 1.00 0.00 C ATOM 558 O TRP A 814 -2.114 8.737 -5.472 1.00 0.00 O ATOM 559 CB TRP A 814 -3.499 6.877 -8.076 1.00 0.00 C ATOM 560 CG TRP A 814 -2.112 6.308 -8.098 1.00 0.00 C ATOM 561 CD1 TRP A 814 -1.195 6.425 -9.103 1.00 0.00 C ATOM 562 CD2 TRP A 814 -1.488 5.532 -7.070 1.00 0.00 C ATOM 563 NE1 TRP A 814 -0.037 5.768 -8.761 1.00 0.00 N ATOM 564 CE2 TRP A 814 -0.191 5.213 -7.519 1.00 0.00 C ATOM 565 CE3 TRP A 814 -1.896 5.077 -5.813 1.00 0.00 C ATOM 566 CZ2 TRP A 814 0.696 4.460 -6.754 1.00 0.00 C ATOM 567 CZ3 TRP A 814 -1.014 4.330 -5.056 1.00 0.00 C ATOM 568 CH2 TRP A 814 0.270 4.028 -5.528 1.00 0.00 C ATOM 0 H TRP A 814 -5.661 8.031 -7.723 1.00 0.00 H new ATOM 0 HA TRP A 814 -3.854 7.005 -5.960 1.00 0.00 H new ATOM 0 HB2 TRP A 814 -4.219 6.063 -8.162 1.00 0.00 H new ATOM 0 HB3 TRP A 814 -3.636 7.517 -8.948 1.00 0.00 H new ATOM 0 HD1 TRP A 814 -1.356 6.955 -10.030 1.00 0.00 H new ATOM 0 HE1 TRP A 814 0.801 5.704 -9.339 1.00 0.00 H new ATOM 0 HE3 TRP A 814 -2.883 5.305 -5.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 814 1.686 4.225 -7.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 814 -1.320 3.973 -4.084 1.00 0.00 H new ATOM 0 HH2 TRP A 814 0.937 3.443 -4.912 1.00 0.00 H new ATOM 579 N SER A 815 -2.390 9.504 -7.569 1.00 0.00 N ATOM 580 CA SER A 815 -1.342 10.511 -7.456 1.00 0.00 C ATOM 581 C SER A 815 -1.289 11.084 -6.043 1.00 0.00 C ATOM 582 O SER A 815 -0.212 11.288 -5.483 1.00 0.00 O ATOM 583 CB SER A 815 -1.576 11.637 -8.466 1.00 0.00 C ATOM 584 OG SER A 815 -2.859 12.215 -8.296 1.00 0.00 O ATOM 0 H SER A 815 -2.859 9.483 -8.475 1.00 0.00 H new ATOM 0 HA SER A 815 -0.387 10.031 -7.671 1.00 0.00 H new ATOM 0 HB2 SER A 815 -0.810 12.403 -8.346 1.00 0.00 H new ATOM 0 HB3 SER A 815 -1.481 11.247 -9.479 1.00 0.00 H new ATOM 0 HG SER A 815 -2.984 12.933 -8.951 1.00 0.00 H new ATOM 590 N LYS A 816 -2.460 11.341 -5.471 1.00 0.00 N ATOM 591 CA LYS A 816 -2.550 11.888 -4.123 1.00 0.00 C ATOM 592 C LYS A 816 -2.139 10.849 -3.085 1.00 0.00 C ATOM 593 O LYS A 816 -1.152 11.027 -2.371 1.00 0.00 O ATOM 594 CB LYS A 816 -3.975 12.370 -3.840 1.00 0.00 C ATOM 595 CG LYS A 816 -4.389 13.568 -4.677 1.00 0.00 C ATOM 596 CD LYS A 816 -4.007 14.877 -4.006 1.00 0.00 C ATOM 597 CE LYS A 816 -2.587 15.291 -4.361 1.00 0.00 C ATOM 598 NZ LYS A 816 -2.349 16.737 -4.097 1.00 0.00 N ATOM 0 H LYS A 816 -3.361 11.179 -5.921 1.00 0.00 H new ATOM 0 HA LYS A 816 -1.866 12.734 -4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 816 -4.670 11.551 -4.024 1.00 0.00 H new ATOM 0 HB3 LYS A 816 -4.059 12.628 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 816 -3.916 13.509 -5.657 1.00 0.00 H new ATOM 0 HG3 LYS A 816 -5.466 13.543 -4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 816 -4.702 15.660 -4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 816 -4.097 14.773 -2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 816 -1.880 14.695 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 816 -2.399 15.078 -5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 816 -1.370 16.980 -4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 816 -3.007 17.307 -4.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 816 -2.504 16.936 -3.088 1.00 0.00 H new ATOM 612 N VAL A 817 -2.901 9.762 -3.008 1.00 0.00 N ATOM 613 CA VAL A 817 -2.613 8.693 -2.059 1.00 0.00 C ATOM 614 C VAL A 817 -1.148 8.279 -2.125 1.00 0.00 C ATOM 615 O VAL A 817 -0.580 7.804 -1.141 1.00 0.00 O ATOM 616 CB VAL A 817 -3.497 7.459 -2.320 1.00 0.00 C ATOM 617 CG1 VAL A 817 -2.806 6.500 -3.278 1.00 0.00 C ATOM 618 CG2 VAL A 817 -3.839 6.763 -1.011 1.00 0.00 C ATOM 0 H VAL A 817 -3.722 9.599 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 817 -2.832 9.084 -1.065 1.00 0.00 H new ATOM 0 HB VAL A 817 -4.426 7.791 -2.783 1.00 0.00 H new ATOM 0 HG11 VAL A 817 -3.445 5.634 -3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 817 -2.616 7.005 -4.225 1.00 0.00 H new ATOM 0 HG13 VAL A 817 -1.861 6.172 -2.846 1.00 0.00 H new ATOM 0 HG21 VAL A 817 -4.464 5.893 -1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 817 -2.921 6.443 -0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 817 -4.377 7.453 -0.362 1.00 0.00 H new ATOM 628 N LYS A 818 -0.539 8.461 -3.292 1.00 0.00 N ATOM 629 CA LYS A 818 0.862 8.108 -3.488 1.00 0.00 C ATOM 630 C LYS A 818 1.777 9.100 -2.777 1.00 0.00 C ATOM 631 O LYS A 818 2.657 8.707 -2.011 1.00 0.00 O ATOM 632 CB LYS A 818 1.195 8.071 -4.981 1.00 0.00 C ATOM 633 CG LYS A 818 2.508 7.374 -5.294 1.00 0.00 C ATOM 634 CD LYS A 818 2.594 6.977 -6.758 1.00 0.00 C ATOM 635 CE LYS A 818 3.205 8.085 -7.602 1.00 0.00 C ATOM 636 NZ LYS A 818 3.862 7.551 -8.827 1.00 0.00 N ATOM 0 H LYS A 818 -0.994 8.851 -4.117 1.00 0.00 H new ATOM 0 HA LYS A 818 1.025 7.119 -3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 818 0.389 7.565 -5.512 1.00 0.00 H new ATOM 0 HB3 LYS A 818 1.235 9.092 -5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 818 3.339 8.034 -5.046 1.00 0.00 H new ATOM 0 HG3 LYS A 818 2.608 6.487 -4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 818 3.193 6.072 -6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 818 1.597 6.742 -7.131 1.00 0.00 H new ATOM 0 HE2 LYS A 818 2.428 8.795 -7.887 1.00 0.00 H new ATOM 0 HE3 LYS A 818 3.936 8.633 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 818 4.266 8.337 -9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 818 4.620 6.893 -8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 818 3.159 7.050 -9.407 1.00 0.00 H new ATOM 650 N ASP A 819 1.563 10.385 -3.034 1.00 0.00 N ATOM 651 CA ASP A 819 2.367 11.433 -2.416 1.00 0.00 C ATOM 652 C ASP A 819 2.132 11.482 -0.910 1.00 0.00 C ATOM 653 O ASP A 819 2.899 12.098 -0.170 1.00 0.00 O ATOM 654 CB ASP A 819 2.041 12.791 -3.040 1.00 0.00 C ATOM 655 CG ASP A 819 3.141 13.810 -2.816 1.00 0.00 C ATOM 656 OD1 ASP A 819 4.213 13.674 -3.442 1.00 0.00 O ATOM 657 OD2 ASP A 819 2.930 14.744 -2.015 1.00 0.00 O ATOM 0 H ASP A 819 0.839 10.727 -3.666 1.00 0.00 H new ATOM 0 HA ASP A 819 3.417 11.203 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 819 1.878 12.666 -4.110 1.00 0.00 H new ATOM 0 HB3 ASP A 819 1.109 13.167 -2.618 1.00 0.00 H new ATOM 662 N LYS A 820 1.065 10.829 -0.461 1.00 0.00 N ATOM 663 CA LYS A 820 0.727 10.796 0.957 1.00 0.00 C ATOM 664 C LYS A 820 1.365 9.592 1.641 1.00 0.00 C ATOM 665 O LYS A 820 1.876 9.697 2.756 1.00 0.00 O ATOM 666 CB LYS A 820 -0.792 10.754 1.139 1.00 0.00 C ATOM 667 CG LYS A 820 -1.229 10.687 2.592 1.00 0.00 C ATOM 668 CD LYS A 820 -1.064 12.029 3.286 1.00 0.00 C ATOM 669 CE LYS A 820 -1.159 11.890 4.798 1.00 0.00 C ATOM 670 NZ LYS A 820 -2.533 11.519 5.235 1.00 0.00 N ATOM 0 H LYS A 820 0.419 10.315 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 820 1.118 11.703 1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 820 -1.229 11.639 0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 820 -1.189 9.889 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 820 -2.272 10.375 2.645 1.00 0.00 H new ATOM 0 HG3 LYS A 820 -0.643 9.931 3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 820 -0.100 12.462 3.019 1.00 0.00 H new ATOM 0 HD3 LYS A 820 -1.831 12.719 2.934 1.00 0.00 H new ATOM 0 HE2 LYS A 820 -0.453 11.133 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 820 -0.870 12.830 5.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 -2.557 11.434 6.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 -3.204 12.254 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 -2.800 10.610 4.807 1.00 0.00 H new ATOM 684 N VAL A 821 1.334 8.448 0.965 1.00 0.00 N ATOM 685 CA VAL A 821 1.912 7.224 1.507 1.00 0.00 C ATOM 686 C VAL A 821 3.431 7.229 1.377 1.00 0.00 C ATOM 687 O VAL A 821 4.135 6.631 2.190 1.00 0.00 O ATOM 688 CB VAL A 821 1.351 5.976 0.799 1.00 0.00 C ATOM 689 CG1 VAL A 821 -0.156 5.889 0.985 1.00 0.00 C ATOM 690 CG2 VAL A 821 1.714 5.995 -0.679 1.00 0.00 C ATOM 0 H VAL A 821 0.915 8.343 0.041 1.00 0.00 H new ATOM 0 HA VAL A 821 1.641 7.186 2.562 1.00 0.00 H new ATOM 0 HB VAL A 821 1.800 5.091 1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 821 -0.535 5.001 0.478 1.00 0.00 H new ATOM 0 HG12 VAL A 821 -0.388 5.827 2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 821 -0.627 6.777 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 821 1.310 5.106 -1.164 1.00 0.00 H new ATOM 0 HG22 VAL A 821 1.294 6.886 -1.145 1.00 0.00 H new ATOM 0 HG23 VAL A 821 2.799 6.006 -0.787 1.00 0.00 H new ATOM 700 N GLU A 822 3.929 7.908 0.348 1.00 0.00 N ATOM 701 CA GLU A 822 5.366 7.990 0.112 1.00 0.00 C ATOM 702 C GLU A 822 6.127 8.128 1.427 1.00 0.00 C ATOM 703 O GLU A 822 7.292 7.744 1.526 1.00 0.00 O ATOM 704 CB GLU A 822 5.688 9.173 -0.803 1.00 0.00 C ATOM 705 CG GLU A 822 5.808 10.497 -0.067 1.00 0.00 C ATOM 706 CD GLU A 822 6.209 11.639 -0.980 1.00 0.00 C ATOM 707 OE1 GLU A 822 5.566 11.806 -2.038 1.00 0.00 O ATOM 708 OE2 GLU A 822 7.166 12.364 -0.639 1.00 0.00 O ATOM 0 H GLU A 822 3.360 8.408 -0.334 1.00 0.00 H new ATOM 0 HA GLU A 822 5.681 7.067 -0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 822 6.622 8.972 -1.327 1.00 0.00 H new ATOM 0 HB3 GLU A 822 4.909 9.258 -1.561 1.00 0.00 H new ATOM 0 HG2 GLU A 822 4.855 10.733 0.406 1.00 0.00 H new ATOM 0 HG3 GLU A 822 6.544 10.399 0.731 1.00 0.00 H new ATOM 715 N SER A 823 5.459 8.680 2.435 1.00 0.00 N ATOM 716 CA SER A 823 6.072 8.873 3.744 1.00 0.00 C ATOM 717 C SER A 823 5.984 7.600 4.579 1.00 0.00 C ATOM 718 O SER A 823 6.023 7.646 5.808 1.00 0.00 O ATOM 719 CB SER A 823 5.394 10.029 4.483 1.00 0.00 C ATOM 720 OG SER A 823 5.931 11.277 4.080 1.00 0.00 O ATOM 0 H SER A 823 4.493 9.001 2.370 1.00 0.00 H new ATOM 0 HA SER A 823 7.124 9.115 3.592 1.00 0.00 H new ATOM 0 HB2 SER A 823 4.322 10.011 4.287 1.00 0.00 H new ATOM 0 HB3 SER A 823 5.524 9.904 5.558 1.00 0.00 H new ATOM 0 HG SER A 823 5.480 11.999 4.565 1.00 0.00 H new ATOM 726 N ASP A 824 5.865 6.463 3.902 1.00 0.00 N ATOM 727 CA ASP A 824 5.773 5.175 4.579 1.00 0.00 C ATOM 728 C ASP A 824 6.711 4.156 3.940 1.00 0.00 C ATOM 729 O ASP A 824 6.861 4.093 2.720 1.00 0.00 O ATOM 730 CB ASP A 824 4.334 4.657 4.541 1.00 0.00 C ATOM 731 CG ASP A 824 4.070 3.603 5.598 1.00 0.00 C ATOM 732 OD1 ASP A 824 4.282 2.406 5.309 1.00 0.00 O ATOM 733 OD2 ASP A 824 3.653 3.974 6.714 1.00 0.00 O ATOM 0 H ASP A 824 5.830 6.407 2.884 1.00 0.00 H new ATOM 0 HA ASP A 824 6.073 5.316 5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 824 3.647 5.491 4.684 1.00 0.00 H new ATOM 0 HB3 ASP A 824 4.127 4.239 3.556 1.00 0.00 H new ATOM 738 N PRO A 825 7.360 3.339 4.783 1.00 0.00 N ATOM 739 CA PRO A 825 8.295 2.308 4.323 1.00 0.00 C ATOM 740 C PRO A 825 7.590 1.165 3.602 1.00 0.00 C ATOM 741 O PRO A 825 8.148 0.556 2.689 1.00 0.00 O ATOM 742 CB PRO A 825 8.937 1.807 5.620 1.00 0.00 C ATOM 743 CG PRO A 825 7.928 2.096 6.678 1.00 0.00 C ATOM 744 CD PRO A 825 7.229 3.357 6.250 1.00 0.00 C ATOM 0 HA PRO A 825 9.011 2.701 3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 825 9.160 0.741 5.566 1.00 0.00 H new ATOM 0 HB3 PRO A 825 9.878 2.319 5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 825 7.221 1.273 6.778 1.00 0.00 H new ATOM 0 HG3 PRO A 825 8.406 2.225 7.649 1.00 0.00 H new ATOM 0 HD2 PRO A 825 6.184 3.362 6.560 1.00 0.00 H new ATOM 0 HD3 PRO A 825 7.695 4.242 6.684 1.00 0.00 H new ATOM 752 N ARG A 826 6.360 0.879 4.017 1.00 0.00 N ATOM 753 CA ARG A 826 5.579 -0.192 3.410 1.00 0.00 C ATOM 754 C ARG A 826 5.343 0.080 1.928 1.00 0.00 C ATOM 755 O ARG A 826 5.364 -0.838 1.107 1.00 0.00 O ATOM 756 CB ARG A 826 4.238 -0.346 4.132 1.00 0.00 C ATOM 757 CG ARG A 826 4.369 -0.850 5.560 1.00 0.00 C ATOM 758 CD ARG A 826 3.033 -0.819 6.286 1.00 0.00 C ATOM 759 NE ARG A 826 2.802 0.458 6.954 1.00 0.00 N ATOM 760 CZ ARG A 826 1.658 0.782 7.547 1.00 0.00 C ATOM 761 NH1 ARG A 826 0.646 -0.075 7.554 1.00 0.00 N ATOM 762 NH2 ARG A 826 1.525 1.964 8.134 1.00 0.00 N ATOM 0 H ARG A 826 5.883 1.374 4.771 1.00 0.00 H new ATOM 0 HA ARG A 826 6.144 -1.119 3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 826 3.727 0.617 4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 826 3.609 -1.035 3.569 1.00 0.00 H new ATOM 0 HG2 ARG A 826 4.757 -1.868 5.553 1.00 0.00 H new ATOM 0 HG3 ARG A 826 5.091 -0.237 6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 826 2.229 -1.006 5.574 1.00 0.00 H new ATOM 0 HD3 ARG A 826 3.001 -1.623 7.021 1.00 0.00 H new ATOM 0 HE ARG A 826 3.561 1.139 6.966 1.00 0.00 H new ATOM 0 HH11 ARG A 826 0.745 -0.985 7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 826 -0.231 0.176 8.010 1.00 0.00 H new ATOM 0 HH21 ARG A 826 2.301 2.625 8.130 1.00 0.00 H new ATOM 0 HH22 ARG A 826 0.646 2.212 8.589 1.00 0.00 H new ATOM 776 N TYR A 827 5.118 1.345 1.592 1.00 0.00 N ATOM 777 CA TYR A 827 4.874 1.738 0.209 1.00 0.00 C ATOM 778 C TYR A 827 6.087 1.431 -0.665 1.00 0.00 C ATOM 779 O TYR A 827 5.963 1.248 -1.876 1.00 0.00 O ATOM 780 CB TYR A 827 4.539 3.228 0.132 1.00 0.00 C ATOM 781 CG TYR A 827 4.613 3.793 -1.269 1.00 0.00 C ATOM 782 CD1 TYR A 827 5.825 4.200 -1.812 1.00 0.00 C ATOM 783 CD2 TYR A 827 3.470 3.920 -2.049 1.00 0.00 C ATOM 784 CE1 TYR A 827 5.897 4.717 -3.091 1.00 0.00 C ATOM 785 CE2 TYR A 827 3.533 4.435 -3.329 1.00 0.00 C ATOM 786 CZ TYR A 827 4.748 4.832 -3.846 1.00 0.00 C ATOM 787 OH TYR A 827 4.816 5.346 -5.120 1.00 0.00 O ATOM 0 H TYR A 827 5.099 2.117 2.259 1.00 0.00 H new ATOM 0 HA TYR A 827 4.026 1.163 -0.162 1.00 0.00 H new ATOM 0 HB2 TYR A 827 3.535 3.387 0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 827 5.225 3.780 0.774 1.00 0.00 H new ATOM 0 HD1 TYR A 827 6.727 4.111 -1.224 1.00 0.00 H new ATOM 0 HD2 TYR A 827 2.516 3.611 -1.648 1.00 0.00 H new ATOM 0 HE1 TYR A 827 6.847 5.029 -3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 827 2.635 4.526 -3.922 1.00 0.00 H new ATOM 0 HH TYR A 827 5.749 5.354 -5.420 1.00 0.00 H new ATOM 797 N LYS A 828 7.259 1.377 -0.042 1.00 0.00 N ATOM 798 CA LYS A 828 8.495 1.091 -0.760 1.00 0.00 C ATOM 799 C LYS A 828 8.605 -0.395 -1.083 1.00 0.00 C ATOM 800 O LYS A 828 9.258 -0.783 -2.052 1.00 0.00 O ATOM 801 CB LYS A 828 9.704 1.535 0.067 1.00 0.00 C ATOM 802 CG LYS A 828 9.847 3.043 0.174 1.00 0.00 C ATOM 803 CD LYS A 828 10.628 3.443 1.415 1.00 0.00 C ATOM 804 CE LYS A 828 12.127 3.444 1.154 1.00 0.00 C ATOM 805 NZ LYS A 828 12.908 3.655 2.404 1.00 0.00 N ATOM 0 H LYS A 828 7.379 1.528 0.960 1.00 0.00 H new ATOM 0 HA LYS A 828 8.479 1.648 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 828 9.622 1.114 1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 828 10.609 1.123 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 828 10.352 3.425 -0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 828 8.859 3.502 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 828 10.314 4.435 1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 828 10.400 2.754 2.228 1.00 0.00 H new ATOM 0 HE2 LYS A 828 12.417 2.496 0.700 1.00 0.00 H new ATOM 0 HE3 LYS A 828 12.370 4.228 0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 828 13.924 3.649 2.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 828 12.650 4.571 2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 828 12.696 2.893 3.079 1.00 0.00 H new ATOM 819 N ALA A 829 7.962 -1.223 -0.267 1.00 0.00 N ATOM 820 CA ALA A 829 7.985 -2.667 -0.468 1.00 0.00 C ATOM 821 C ALA A 829 7.656 -3.024 -1.914 1.00 0.00 C ATOM 822 O ALA A 829 8.415 -3.732 -2.576 1.00 0.00 O ATOM 823 CB ALA A 829 7.010 -3.348 0.481 1.00 0.00 C ATOM 0 H ALA A 829 7.418 -0.919 0.540 1.00 0.00 H new ATOM 0 HA ALA A 829 8.992 -3.023 -0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 829 7.038 -4.426 0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 829 7.291 -3.128 1.511 1.00 0.00 H new ATOM 0 HB3 ALA A 829 6.002 -2.979 0.293 1.00 0.00 H new ATOM 829 N VAL A 830 6.521 -2.530 -2.398 1.00 0.00 N ATOM 830 CA VAL A 830 6.092 -2.798 -3.765 1.00 0.00 C ATOM 831 C VAL A 830 6.969 -2.060 -4.770 1.00 0.00 C ATOM 832 O VAL A 830 6.887 -0.839 -4.903 1.00 0.00 O ATOM 833 CB VAL A 830 4.624 -2.388 -3.984 1.00 0.00 C ATOM 834 CG1 VAL A 830 4.175 -2.739 -5.394 1.00 0.00 C ATOM 835 CG2 VAL A 830 3.727 -3.050 -2.949 1.00 0.00 C ATOM 0 H VAL A 830 5.882 -1.942 -1.863 1.00 0.00 H new ATOM 0 HA VAL A 830 6.188 -3.872 -3.922 1.00 0.00 H new ATOM 0 HB VAL A 830 4.545 -1.308 -3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 830 3.135 -2.442 -5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 830 4.800 -2.213 -6.116 1.00 0.00 H new ATOM 0 HG13 VAL A 830 4.268 -3.814 -5.548 1.00 0.00 H new ATOM 0 HG21 VAL A 830 2.693 -2.750 -3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 830 3.809 -4.133 -3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 830 4.035 -2.742 -1.950 1.00 0.00 H new ATOM 845 N ASP A 831 7.809 -2.809 -5.477 1.00 0.00 N ATOM 846 CA ASP A 831 8.701 -2.226 -6.472 1.00 0.00 C ATOM 847 C ASP A 831 7.964 -1.979 -7.784 1.00 0.00 C ATOM 848 O ASP A 831 8.128 -0.933 -8.413 1.00 0.00 O ATOM 849 CB ASP A 831 9.901 -3.144 -6.711 1.00 0.00 C ATOM 850 CG ASP A 831 10.420 -3.764 -5.429 1.00 0.00 C ATOM 851 OD1 ASP A 831 9.841 -4.777 -4.984 1.00 0.00 O ATOM 852 OD2 ASP A 831 11.406 -3.238 -4.871 1.00 0.00 O ATOM 0 H ASP A 831 7.890 -3.821 -5.379 1.00 0.00 H new ATOM 0 HA ASP A 831 9.056 -1.269 -6.090 1.00 0.00 H new ATOM 0 HB2 ASP A 831 9.617 -3.935 -7.405 1.00 0.00 H new ATOM 0 HB3 ASP A 831 10.701 -2.576 -7.186 1.00 0.00 H new ATOM 857 N SER A 832 7.153 -2.949 -8.193 1.00 0.00 N ATOM 858 CA SER A 832 6.394 -2.840 -9.434 1.00 0.00 C ATOM 859 C SER A 832 5.273 -1.814 -9.296 1.00 0.00 C ATOM 860 O SER A 832 4.378 -1.964 -8.465 1.00 0.00 O ATOM 861 CB SER A 832 5.811 -4.200 -9.822 1.00 0.00 C ATOM 862 OG SER A 832 6.817 -5.059 -10.331 1.00 0.00 O ATOM 0 H SER A 832 7.004 -3.820 -7.683 1.00 0.00 H new ATOM 0 HA SER A 832 7.074 -2.507 -10.219 1.00 0.00 H new ATOM 0 HB2 SER A 832 5.342 -4.660 -8.952 1.00 0.00 H new ATOM 0 HB3 SER A 832 5.031 -4.065 -10.571 1.00 0.00 H new ATOM 0 HG SER A 832 6.420 -5.922 -10.570 1.00 0.00 H new ATOM 868 N SER A 833 5.330 -0.771 -10.118 1.00 0.00 N ATOM 869 CA SER A 833 4.322 0.283 -10.086 1.00 0.00 C ATOM 870 C SER A 833 2.940 -0.278 -10.403 1.00 0.00 C ATOM 871 O SER A 833 1.974 -0.024 -9.682 1.00 0.00 O ATOM 872 CB SER A 833 4.678 1.388 -11.083 1.00 0.00 C ATOM 873 OG SER A 833 3.652 2.363 -11.150 1.00 0.00 O ATOM 0 H SER A 833 6.063 -0.633 -10.814 1.00 0.00 H new ATOM 0 HA SER A 833 4.302 0.703 -9.080 1.00 0.00 H new ATOM 0 HB2 SER A 833 5.615 1.861 -10.788 1.00 0.00 H new ATOM 0 HB3 SER A 833 4.837 0.954 -12.070 1.00 0.00 H new ATOM 0 HG SER A 833 3.904 3.059 -11.792 1.00 0.00 H new ATOM 879 N SER A 834 2.852 -1.043 -11.487 1.00 0.00 N ATOM 880 CA SER A 834 1.587 -1.637 -11.902 1.00 0.00 C ATOM 881 C SER A 834 0.845 -2.226 -10.707 1.00 0.00 C ATOM 882 O SER A 834 -0.371 -2.081 -10.585 1.00 0.00 O ATOM 883 CB SER A 834 1.831 -2.724 -12.951 1.00 0.00 C ATOM 884 OG SER A 834 2.410 -2.180 -14.125 1.00 0.00 O ATOM 0 H SER A 834 3.642 -1.266 -12.093 1.00 0.00 H new ATOM 0 HA SER A 834 0.971 -0.851 -12.338 1.00 0.00 H new ATOM 0 HB2 SER A 834 2.488 -3.490 -12.539 1.00 0.00 H new ATOM 0 HB3 SER A 834 0.889 -3.212 -13.199 1.00 0.00 H new ATOM 0 HG SER A 834 2.557 -2.895 -14.779 1.00 0.00 H new ATOM 890 N MET A 835 1.586 -2.891 -9.827 1.00 0.00 N ATOM 891 CA MET A 835 0.999 -3.501 -8.639 1.00 0.00 C ATOM 892 C MET A 835 0.310 -2.451 -7.773 1.00 0.00 C ATOM 893 O MET A 835 -0.837 -2.628 -7.361 1.00 0.00 O ATOM 894 CB MET A 835 2.074 -4.224 -7.826 1.00 0.00 C ATOM 895 CG MET A 835 2.785 -5.322 -8.600 1.00 0.00 C ATOM 896 SD MET A 835 1.698 -6.702 -9.005 1.00 0.00 S ATOM 897 CE MET A 835 1.115 -7.164 -7.376 1.00 0.00 C ATOM 0 H MET A 835 2.594 -3.021 -9.914 1.00 0.00 H new ATOM 0 HA MET A 835 0.252 -4.225 -8.964 1.00 0.00 H new ATOM 0 HB2 MET A 835 2.810 -3.496 -7.484 1.00 0.00 H new ATOM 0 HB3 MET A 835 1.616 -4.656 -6.936 1.00 0.00 H new ATOM 0 HG2 MET A 835 3.195 -4.905 -9.520 1.00 0.00 H new ATOM 0 HG3 MET A 835 3.627 -5.688 -8.013 1.00 0.00 H new ATOM 0 HE1 MET A 835 0.918 -8.236 -7.351 1.00 0.00 H new ATOM 0 HE2 MET A 835 1.875 -6.917 -6.634 1.00 0.00 H new ATOM 0 HE3 MET A 835 0.197 -6.621 -7.150 1.00 0.00 H new ATOM 907 N ARG A 836 1.016 -1.359 -7.500 1.00 0.00 N ATOM 908 CA ARG A 836 0.472 -0.282 -6.682 1.00 0.00 C ATOM 909 C ARG A 836 -0.781 0.308 -7.322 1.00 0.00 C ATOM 910 O ARG A 836 -1.844 0.347 -6.704 1.00 0.00 O ATOM 911 CB ARG A 836 1.520 0.814 -6.482 1.00 0.00 C ATOM 912 CG ARG A 836 2.676 0.397 -5.588 1.00 0.00 C ATOM 913 CD ARG A 836 3.702 1.510 -5.447 1.00 0.00 C ATOM 914 NE ARG A 836 4.259 1.909 -6.737 1.00 0.00 N ATOM 915 CZ ARG A 836 5.442 2.497 -6.876 1.00 0.00 C ATOM 916 NH1 ARG A 836 6.188 2.753 -5.811 1.00 0.00 N ATOM 917 NH2 ARG A 836 5.880 2.829 -8.084 1.00 0.00 N ATOM 0 H ARG A 836 1.966 -1.197 -7.833 1.00 0.00 H new ATOM 0 HA ARG A 836 0.201 -0.698 -5.712 1.00 0.00 H new ATOM 0 HB2 ARG A 836 1.913 1.111 -7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 836 1.038 1.692 -6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 836 2.296 0.125 -4.603 1.00 0.00 H new ATOM 0 HG3 ARG A 836 3.155 -0.490 -6.001 1.00 0.00 H new ATOM 0 HD2 ARG A 836 3.237 2.373 -4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 836 4.507 1.179 -4.791 1.00 0.00 H new ATOM 0 HE ARG A 836 3.710 1.726 -7.577 1.00 0.00 H new ATOM 0 HH11 ARG A 836 5.854 2.498 -4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 836 7.096 3.205 -5.921 1.00 0.00 H new ATOM 0 HH21 ARG A 836 5.308 2.633 -8.906 1.00 0.00 H new ATOM 0 HH22 ARG A 836 6.788 3.281 -8.191 1.00 0.00 H new ATOM 931 N GLU A 837 -0.646 0.765 -8.563 1.00 0.00 N ATOM 932 CA GLU A 837 -1.768 1.354 -9.285 1.00 0.00 C ATOM 933 C GLU A 837 -2.947 0.387 -9.341 1.00 0.00 C ATOM 934 O GLU A 837 -4.062 0.727 -8.945 1.00 0.00 O ATOM 935 CB GLU A 837 -1.344 1.740 -10.703 1.00 0.00 C ATOM 936 CG GLU A 837 -0.694 3.111 -10.792 1.00 0.00 C ATOM 937 CD GLU A 837 -0.081 3.379 -12.152 1.00 0.00 C ATOM 938 OE1 GLU A 837 -0.499 2.726 -13.131 1.00 0.00 O ATOM 939 OE2 GLU A 837 0.818 4.242 -12.238 1.00 0.00 O ATOM 0 H GLU A 837 0.228 0.739 -9.089 1.00 0.00 H new ATOM 0 HA GLU A 837 -2.081 2.251 -8.750 1.00 0.00 H new ATOM 0 HB2 GLU A 837 -0.648 0.992 -11.081 1.00 0.00 H new ATOM 0 HB3 GLU A 837 -2.219 1.719 -11.353 1.00 0.00 H new ATOM 0 HG2 GLU A 837 -1.439 3.877 -10.576 1.00 0.00 H new ATOM 0 HG3 GLU A 837 0.078 3.193 -10.027 1.00 0.00 H new ATOM 946 N ASP A 838 -2.692 -0.820 -9.835 1.00 0.00 N ATOM 947 CA ASP A 838 -3.731 -1.837 -9.943 1.00 0.00 C ATOM 948 C ASP A 838 -4.348 -2.130 -8.579 1.00 0.00 C ATOM 949 O ASP A 838 -5.527 -1.858 -8.348 1.00 0.00 O ATOM 950 CB ASP A 838 -3.156 -3.122 -10.542 1.00 0.00 C ATOM 951 CG ASP A 838 -4.210 -3.953 -11.247 1.00 0.00 C ATOM 952 OD1 ASP A 838 -5.337 -4.055 -10.718 1.00 0.00 O ATOM 953 OD2 ASP A 838 -3.908 -4.502 -12.327 1.00 0.00 O ATOM 0 H ASP A 838 -1.775 -1.118 -10.167 1.00 0.00 H new ATOM 0 HA ASP A 838 -4.512 -1.455 -10.601 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -2.365 -2.868 -11.248 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -2.699 -3.716 -9.751 1.00 0.00 H new ATOM 958 N LEU A 839 -3.545 -2.687 -7.679 1.00 0.00 N ATOM 959 CA LEU A 839 -4.013 -3.018 -6.337 1.00 0.00 C ATOM 960 C LEU A 839 -4.846 -1.881 -5.755 1.00 0.00 C ATOM 961 O LEU A 839 -5.988 -2.083 -5.341 1.00 0.00 O ATOM 962 CB LEU A 839 -2.825 -3.316 -5.421 1.00 0.00 C ATOM 963 CG LEU A 839 -2.103 -4.642 -5.667 1.00 0.00 C ATOM 964 CD1 LEU A 839 -0.838 -4.725 -4.827 1.00 0.00 C ATOM 965 CD2 LEU A 839 -3.025 -5.815 -5.364 1.00 0.00 C ATOM 0 H LEU A 839 -2.567 -2.919 -7.854 1.00 0.00 H new ATOM 0 HA LEU A 839 -4.642 -3.905 -6.407 1.00 0.00 H new ATOM 0 HB2 LEU A 839 -2.102 -2.507 -5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 839 -3.175 -3.302 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 839 -1.820 -4.690 -6.718 1.00 0.00 H new ATOM 0 HD11 LEU A 839 -0.338 -5.675 -5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 839 -0.171 -3.905 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 839 -1.097 -4.655 -3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 839 -2.495 -6.750 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 839 -3.339 -5.771 -4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 839 -3.902 -5.765 -6.009 1.00 0.00 H new ATOM 977 N PHE A 840 -4.268 -0.685 -5.728 1.00 0.00 N ATOM 978 CA PHE A 840 -4.958 0.485 -5.197 1.00 0.00 C ATOM 979 C PHE A 840 -6.307 0.679 -5.884 1.00 0.00 C ATOM 980 O PHE A 840 -7.357 0.620 -5.243 1.00 0.00 O ATOM 981 CB PHE A 840 -4.097 1.737 -5.378 1.00 0.00 C ATOM 982 CG PHE A 840 -4.798 3.008 -4.992 1.00 0.00 C ATOM 983 CD1 PHE A 840 -5.048 3.300 -3.661 1.00 0.00 C ATOM 984 CD2 PHE A 840 -5.207 3.910 -5.961 1.00 0.00 C ATOM 985 CE1 PHE A 840 -5.693 4.469 -3.303 1.00 0.00 C ATOM 986 CE2 PHE A 840 -5.852 5.081 -5.608 1.00 0.00 C ATOM 987 CZ PHE A 840 -6.096 5.360 -4.278 1.00 0.00 C ATOM 0 H PHE A 840 -3.324 -0.500 -6.067 1.00 0.00 H new ATOM 0 HA PHE A 840 -5.131 0.322 -4.133 1.00 0.00 H new ATOM 0 HB2 PHE A 840 -3.191 1.635 -4.780 1.00 0.00 H new ATOM 0 HB3 PHE A 840 -3.785 1.806 -6.420 1.00 0.00 H new ATOM 0 HD1 PHE A 840 -4.735 2.606 -2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 840 -5.020 3.696 -7.003 1.00 0.00 H new ATOM 0 HE1 PHE A 840 -5.882 4.685 -2.262 1.00 0.00 H new ATOM 0 HE2 PHE A 840 -6.165 5.777 -6.372 1.00 0.00 H new ATOM 0 HZ PHE A 840 -6.601 6.273 -4.001 1.00 0.00 H new ATOM 997 N LYS A 841 -6.271 0.911 -7.191 1.00 0.00 N ATOM 998 CA LYS A 841 -7.489 1.113 -7.967 1.00 0.00 C ATOM 999 C LYS A 841 -8.531 0.052 -7.629 1.00 0.00 C ATOM 1000 O LYS A 841 -9.710 0.362 -7.454 1.00 0.00 O ATOM 1001 CB LYS A 841 -7.176 1.077 -9.465 1.00 0.00 C ATOM 1002 CG LYS A 841 -6.479 2.328 -9.971 1.00 0.00 C ATOM 1003 CD LYS A 841 -6.328 2.310 -11.482 1.00 0.00 C ATOM 1004 CE LYS A 841 -5.217 3.241 -11.943 1.00 0.00 C ATOM 1005 NZ LYS A 841 -5.078 3.248 -13.426 1.00 0.00 N ATOM 0 H LYS A 841 -5.411 0.964 -7.736 1.00 0.00 H new ATOM 0 HA LYS A 841 -7.896 2.091 -7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 841 -6.548 0.211 -9.676 1.00 0.00 H new ATOM 0 HB3 LYS A 841 -8.105 0.940 -10.019 1.00 0.00 H new ATOM 0 HG2 LYS A 841 -7.048 3.208 -9.672 1.00 0.00 H new ATOM 0 HG3 LYS A 841 -5.496 2.411 -9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 841 -6.115 1.294 -11.815 1.00 0.00 H new ATOM 0 HD3 LYS A 841 -7.269 2.607 -11.946 1.00 0.00 H new ATOM 0 HE2 LYS A 841 -5.422 4.253 -11.593 1.00 0.00 H new ATOM 0 HE3 LYS A 841 -4.274 2.933 -11.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 841 -4.311 3.894 -13.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 841 -4.857 2.288 -13.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 841 -5.969 3.567 -13.857 1.00 0.00 H new ATOM 1019 N GLN A 842 -8.089 -1.198 -7.539 1.00 0.00 N ATOM 1020 CA GLN A 842 -8.985 -2.303 -7.221 1.00 0.00 C ATOM 1021 C GLN A 842 -9.754 -2.028 -5.932 1.00 0.00 C ATOM 1022 O GLN A 842 -10.983 -2.095 -5.904 1.00 0.00 O ATOM 1023 CB GLN A 842 -8.195 -3.606 -7.089 1.00 0.00 C ATOM 1024 CG GLN A 842 -7.900 -4.276 -8.421 1.00 0.00 C ATOM 1025 CD GLN A 842 -7.562 -5.746 -8.273 1.00 0.00 C ATOM 1026 OE1 GLN A 842 -8.438 -6.608 -8.354 1.00 0.00 O ATOM 1027 NE2 GLN A 842 -6.285 -6.042 -8.054 1.00 0.00 N ATOM 0 H GLN A 842 -7.117 -1.471 -7.682 1.00 0.00 H new ATOM 0 HA GLN A 842 -9.702 -2.402 -8.036 1.00 0.00 H new ATOM 0 HB2 GLN A 842 -7.254 -3.401 -6.579 1.00 0.00 H new ATOM 0 HB3 GLN A 842 -8.754 -4.298 -6.460 1.00 0.00 H new ATOM 0 HG2 GLN A 842 -8.765 -4.170 -9.076 1.00 0.00 H new ATOM 0 HG3 GLN A 842 -7.069 -3.763 -8.905 1.00 0.00 H new ATOM 0 HE21 GLN A 842 -5.592 -5.296 -7.994 1.00 0.00 H new ATOM 0 HE22 GLN A 842 -5.998 -7.015 -7.946 1.00 0.00 H new ATOM 1036 N TYR A 843 -9.022 -1.719 -4.868 1.00 0.00 N ATOM 1037 CA TYR A 843 -9.634 -1.437 -3.575 1.00 0.00 C ATOM 1038 C TYR A 843 -10.716 -0.369 -3.706 1.00 0.00 C ATOM 1039 O TYR A 843 -11.855 -0.569 -3.284 1.00 0.00 O ATOM 1040 CB TYR A 843 -8.572 -0.982 -2.572 1.00 0.00 C ATOM 1041 CG TYR A 843 -8.998 -1.133 -1.129 1.00 0.00 C ATOM 1042 CD1 TYR A 843 -9.974 -0.309 -0.583 1.00 0.00 C ATOM 1043 CD2 TYR A 843 -8.423 -2.098 -0.312 1.00 0.00 C ATOM 1044 CE1 TYR A 843 -10.366 -0.443 0.735 1.00 0.00 C ATOM 1045 CE2 TYR A 843 -8.809 -2.240 1.007 1.00 0.00 C ATOM 1046 CZ TYR A 843 -9.781 -1.410 1.526 1.00 0.00 C ATOM 1047 OH TYR A 843 -10.167 -1.547 2.839 1.00 0.00 O ATOM 0 H TYR A 843 -8.004 -1.657 -4.875 1.00 0.00 H new ATOM 0 HA TYR A 843 -10.096 -2.355 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 843 -7.660 -1.557 -2.735 1.00 0.00 H new ATOM 0 HB3 TYR A 843 -8.328 0.063 -2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 843 -10.434 0.449 -1.199 1.00 0.00 H new ATOM 0 HD2 TYR A 843 -7.661 -2.749 -0.715 1.00 0.00 H new ATOM 0 HE1 TYR A 843 -11.126 0.206 1.144 1.00 0.00 H new ATOM 0 HE2 TYR A 843 -8.352 -2.996 1.628 1.00 0.00 H new ATOM 0 HH TYR A 843 -9.659 -2.274 3.255 1.00 0.00 H new ATOM 1057 N ILE A 844 -10.350 0.765 -4.295 1.00 0.00 N ATOM 1058 CA ILE A 844 -11.289 1.864 -4.485 1.00 0.00 C ATOM 1059 C ILE A 844 -12.507 1.415 -5.285 1.00 0.00 C ATOM 1060 O ILE A 844 -13.645 1.693 -4.910 1.00 0.00 O ATOM 1061 CB ILE A 844 -10.626 3.053 -5.204 1.00 0.00 C ATOM 1062 CG1 ILE A 844 -9.497 3.630 -4.347 1.00 0.00 C ATOM 1063 CG2 ILE A 844 -11.659 4.124 -5.519 1.00 0.00 C ATOM 1064 CD1 ILE A 844 -9.887 3.849 -2.902 1.00 0.00 C ATOM 0 H ILE A 844 -9.411 0.947 -4.649 1.00 0.00 H new ATOM 0 HA ILE A 844 -11.607 2.182 -3.492 1.00 0.00 H new ATOM 0 HB ILE A 844 -10.200 2.699 -6.143 1.00 0.00 H new ATOM 0 HG12 ILE A 844 -8.641 2.956 -4.386 1.00 0.00 H new ATOM 0 HG13 ILE A 844 -9.175 4.579 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 844 -11.175 4.958 -6.027 1.00 0.00 H new ATOM 0 HG22 ILE A 844 -12.432 3.706 -6.164 1.00 0.00 H new ATOM 0 HG23 ILE A 844 -12.111 4.477 -4.592 1.00 0.00 H new ATOM 0 HD11 ILE A 844 -9.039 4.259 -2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 844 -10.723 4.547 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 844 -10.181 2.899 -2.456 1.00 0.00 H new ATOM 1076 N GLU A 845 -12.258 0.719 -6.390 1.00 0.00 N ATOM 1077 CA GLU A 845 -13.335 0.231 -7.243 1.00 0.00 C ATOM 1078 C GLU A 845 -14.392 -0.500 -6.420 1.00 0.00 C ATOM 1079 O GLU A 845 -15.592 -0.355 -6.660 1.00 0.00 O ATOM 1080 CB GLU A 845 -12.779 -0.701 -8.322 1.00 0.00 C ATOM 1081 CG GLU A 845 -12.178 0.032 -9.509 1.00 0.00 C ATOM 1082 CD GLU A 845 -13.062 1.159 -10.007 1.00 0.00 C ATOM 1083 OE1 GLU A 845 -14.131 0.864 -10.582 1.00 0.00 O ATOM 1084 OE2 GLU A 845 -12.685 2.335 -9.823 1.00 0.00 O ATOM 0 H GLU A 845 -11.321 0.481 -6.715 1.00 0.00 H new ATOM 0 HA GLU A 845 -13.803 1.091 -7.722 1.00 0.00 H new ATOM 0 HB2 GLU A 845 -12.018 -1.343 -7.879 1.00 0.00 H new ATOM 0 HB3 GLU A 845 -13.579 -1.352 -8.675 1.00 0.00 H new ATOM 0 HG2 GLU A 845 -11.205 0.435 -9.228 1.00 0.00 H new ATOM 0 HG3 GLU A 845 -12.007 -0.676 -10.320 1.00 0.00 H new ATOM 1091 N LYS A 846 -13.939 -1.286 -5.450 1.00 0.00 N ATOM 1092 CA LYS A 846 -14.844 -2.040 -4.590 1.00 0.00 C ATOM 1093 C LYS A 846 -15.675 -1.102 -3.720 1.00 0.00 C ATOM 1094 O LYS A 846 -16.903 -1.185 -3.700 1.00 0.00 O ATOM 1095 CB LYS A 846 -14.053 -3.006 -3.705 1.00 0.00 C ATOM 1096 CG LYS A 846 -14.878 -4.173 -3.190 1.00 0.00 C ATOM 1097 CD LYS A 846 -14.121 -4.971 -2.141 1.00 0.00 C ATOM 1098 CE LYS A 846 -14.729 -6.351 -1.946 1.00 0.00 C ATOM 1099 NZ LYS A 846 -14.221 -7.328 -2.948 1.00 0.00 N ATOM 0 H LYS A 846 -12.950 -1.418 -5.239 1.00 0.00 H new ATOM 0 HA LYS A 846 -15.520 -2.611 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 846 -13.205 -3.393 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 846 -13.646 -2.457 -2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 846 -15.810 -3.801 -2.763 1.00 0.00 H new ATOM 0 HG3 LYS A 846 -15.146 -4.825 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 846 -13.078 -5.071 -2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 846 -14.130 -4.431 -1.194 1.00 0.00 H new ATOM 0 HE2 LYS A 846 -14.502 -6.709 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 846 -15.814 -6.284 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 846 -14.659 -8.256 -2.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 846 -14.460 -6.999 -3.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 846 -13.188 -7.412 -2.858 1.00 0.00 H new ATOM 1113 N ILE A 847 -14.998 -0.211 -3.004 1.00 0.00 N ATOM 1114 CA ILE A 847 -15.674 0.744 -2.135 1.00 0.00 C ATOM 1115 C ILE A 847 -16.841 1.412 -2.855 1.00 0.00 C ATOM 1116 O ILE A 847 -17.998 1.245 -2.471 1.00 0.00 O ATOM 1117 CB ILE A 847 -14.707 1.830 -1.630 1.00 0.00 C ATOM 1118 CG1 ILE A 847 -13.537 1.193 -0.878 1.00 0.00 C ATOM 1119 CG2 ILE A 847 -15.440 2.820 -0.738 1.00 0.00 C ATOM 1120 CD1 ILE A 847 -12.460 2.180 -0.487 1.00 0.00 C ATOM 0 H ILE A 847 -13.981 -0.131 -3.009 1.00 0.00 H new ATOM 0 HA ILE A 847 -16.051 0.181 -1.281 1.00 0.00 H new ATOM 0 HB ILE A 847 -14.311 2.370 -2.490 1.00 0.00 H new ATOM 0 HG12 ILE A 847 -13.916 0.706 0.021 1.00 0.00 H new ATOM 0 HG13 ILE A 847 -13.096 0.415 -1.501 1.00 0.00 H new ATOM 0 HG21 ILE A 847 -14.742 3.581 -0.389 1.00 0.00 H new ATOM 0 HG22 ILE A 847 -16.242 3.295 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 847 -15.862 2.295 0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 847 -11.663 1.658 0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 847 -12.054 2.649 -1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 847 -12.886 2.945 0.162 1.00 0.00 H new ATOM 1132 N ALA A 848 -16.527 2.168 -3.902 1.00 0.00 N ATOM 1133 CA ALA A 848 -17.549 2.859 -4.679 1.00 0.00 C ATOM 1134 C ALA A 848 -18.762 1.964 -4.908 1.00 0.00 C ATOM 1135 O ALA A 848 -19.904 2.391 -4.733 1.00 0.00 O ATOM 1136 CB ALA A 848 -16.976 3.325 -6.009 1.00 0.00 C ATOM 0 H ALA A 848 -15.573 2.317 -4.232 1.00 0.00 H new ATOM 0 HA ALA A 848 -17.875 3.731 -4.111 1.00 0.00 H new ATOM 0 HB1 ALA A 848 -17.750 3.839 -6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 848 -16.145 4.007 -5.828 1.00 0.00 H new ATOM 0 HB3 ALA A 848 -16.622 2.463 -6.574 1.00 0.00 H new