USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 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 810 SER OG : rot 180:sc= -0.0649 USER MOD Set 1.2: A 811 GLN : amide:sc= -0.159 K(o=-0.22,f=-1.2) USER MOD Set 2.1: A 804 SER OG : rot -62:sc= 1.28 USER MOD Set 2.2: A 805 ASN : amide:sc= -0.581 X(o=0.7,f=0.4) USER MOD Single : A 794 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 806 HIS : no HE2:sc= -6.89! C(o=-6.9!,f=-8.5!) USER MOD Single : A 807 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.01) USER MOD Single : A 812 SER OG : rot 80:sc= 0.124 USER MOD Single : A 815 SER OG : rot 180:sc=0.000462 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 -51:sc= 0.114 USER MOD Single : A 827 TYR OH : rot 130:sc= -0.21 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 -127:sc= -0.336 (180deg=-2.67!) 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 USER MOD Single : A 846 LYS NZ :NH3+ -110:sc= -1.21 (180deg=-3.45!) USER MOD ----------------------------------------------------------------- ATOM 208 N GLU A 793 3.146 -12.286 -1.639 1.00 0.00 N ATOM 209 CA GLU A 793 1.873 -12.348 -0.931 1.00 0.00 C ATOM 210 C GLU A 793 1.833 -11.329 0.205 1.00 0.00 C ATOM 211 O GLU A 793 0.953 -10.469 0.253 1.00 0.00 O ATOM 212 CB GLU A 793 1.641 -13.755 -0.377 1.00 0.00 C ATOM 213 CG GLU A 793 1.523 -14.821 -1.453 1.00 0.00 C ATOM 214 CD GLU A 793 1.916 -16.198 -0.956 1.00 0.00 C ATOM 215 OE1 GLU A 793 3.129 -16.494 -0.925 1.00 0.00 O ATOM 216 OE2 GLU A 793 1.011 -16.981 -0.597 1.00 0.00 O ATOM 0 HA GLU A 793 1.080 -12.109 -1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 793 2.463 -14.014 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 793 0.731 -13.755 0.223 1.00 0.00 H new ATOM 0 HG2 GLU A 793 0.497 -14.850 -1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 793 2.155 -14.550 -2.298 1.00 0.00 H new ATOM 223 N LYS A 794 2.791 -11.433 1.119 1.00 0.00 N ATOM 224 CA LYS A 794 2.868 -10.522 2.255 1.00 0.00 C ATOM 225 C LYS A 794 2.872 -9.070 1.789 1.00 0.00 C ATOM 226 O LYS A 794 2.074 -8.256 2.255 1.00 0.00 O ATOM 227 CB LYS A 794 4.124 -10.807 3.081 1.00 0.00 C ATOM 228 CG LYS A 794 4.259 -9.924 4.309 1.00 0.00 C ATOM 229 CD LYS A 794 5.467 -10.311 5.145 1.00 0.00 C ATOM 230 CE LYS A 794 5.206 -11.575 5.950 1.00 0.00 C ATOM 231 NZ LYS A 794 6.386 -11.964 6.770 1.00 0.00 N ATOM 0 H LYS A 794 3.526 -12.140 1.095 1.00 0.00 H new ATOM 0 HA LYS A 794 1.988 -10.683 2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 794 4.113 -11.851 3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 794 5.002 -10.673 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 794 4.347 -8.882 4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 794 3.356 -10.002 4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 794 6.327 -10.464 4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 794 5.720 -9.494 5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 794 4.346 -11.419 6.602 1.00 0.00 H new ATOM 0 HE3 LYS A 794 4.950 -12.390 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 794 6.168 -12.830 7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 794 7.200 -12.137 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 794 6.616 -11.197 7.434 1.00 0.00 H new ATOM 245 N ILE A 795 3.773 -8.752 0.866 1.00 0.00 N ATOM 246 CA ILE A 795 3.878 -7.399 0.335 1.00 0.00 C ATOM 247 C ILE A 795 2.510 -6.857 -0.063 1.00 0.00 C ATOM 248 O ILE A 795 2.183 -5.701 0.210 1.00 0.00 O ATOM 249 CB ILE A 795 4.815 -7.344 -0.886 1.00 0.00 C ATOM 250 CG1 ILE A 795 6.204 -7.867 -0.514 1.00 0.00 C ATOM 251 CG2 ILE A 795 4.904 -5.922 -1.421 1.00 0.00 C ATOM 252 CD1 ILE A 795 7.016 -8.325 -1.706 1.00 0.00 C ATOM 0 H ILE A 795 4.441 -9.413 0.470 1.00 0.00 H new ATOM 0 HA ILE A 795 4.294 -6.780 1.130 1.00 0.00 H new ATOM 0 HB ILE A 795 4.405 -7.981 -1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 795 6.751 -7.082 0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 795 6.096 -8.698 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 795 5.570 -5.899 -2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 795 3.912 -5.583 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 795 5.294 -5.265 -0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 795 7.989 -8.683 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 795 6.490 -9.132 -2.216 1.00 0.00 H new ATOM 0 HD13 ILE A 795 7.155 -7.491 -2.394 1.00 0.00 H new ATOM 264 N LYS A 796 1.711 -7.700 -0.709 1.00 0.00 N ATOM 265 CA LYS A 796 0.375 -7.308 -1.144 1.00 0.00 C ATOM 266 C LYS A 796 -0.502 -6.950 0.052 1.00 0.00 C ATOM 267 O LYS A 796 -1.051 -5.851 0.123 1.00 0.00 O ATOM 268 CB LYS A 796 -0.274 -8.438 -1.946 1.00 0.00 C ATOM 269 CG LYS A 796 -1.478 -7.992 -2.759 1.00 0.00 C ATOM 270 CD LYS A 796 -2.292 -9.179 -3.246 1.00 0.00 C ATOM 271 CE LYS A 796 -3.147 -9.763 -2.132 1.00 0.00 C ATOM 272 NZ LYS A 796 -3.496 -11.188 -2.389 1.00 0.00 N ATOM 0 H LYS A 796 1.966 -8.660 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 796 0.470 -6.428 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 796 0.469 -8.869 -2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 796 -0.581 -9.229 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 796 -2.108 -7.342 -2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 796 -1.144 -7.404 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 796 -2.932 -8.869 -4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 796 -1.622 -9.947 -3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 796 -2.612 -9.685 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 796 -4.061 -9.178 -2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 796 -4.079 -11.549 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 796 -4.028 -11.260 -3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 796 -2.625 -11.751 -2.460 1.00 0.00 H new ATOM 286 N SER A 797 -0.629 -7.884 0.988 1.00 0.00 N ATOM 287 CA SER A 797 -1.441 -7.668 2.180 1.00 0.00 C ATOM 288 C SER A 797 -1.103 -6.331 2.833 1.00 0.00 C ATOM 289 O SER A 797 -1.979 -5.494 3.049 1.00 0.00 O ATOM 290 CB SER A 797 -1.230 -8.805 3.180 1.00 0.00 C ATOM 291 OG SER A 797 -1.791 -8.485 4.442 1.00 0.00 O ATOM 0 H SER A 797 -0.180 -8.799 0.944 1.00 0.00 H new ATOM 0 HA SER A 797 -2.488 -7.650 1.878 1.00 0.00 H new ATOM 0 HB2 SER A 797 -1.685 -9.719 2.798 1.00 0.00 H new ATOM 0 HB3 SER A 797 -0.164 -9.002 3.292 1.00 0.00 H new ATOM 0 HG SER A 797 -1.644 -9.229 5.063 1.00 0.00 H new ATOM 297 N ASP A 798 0.174 -6.139 3.144 1.00 0.00 N ATOM 298 CA ASP A 798 0.631 -4.905 3.772 1.00 0.00 C ATOM 299 C ASP A 798 0.142 -3.687 2.994 1.00 0.00 C ATOM 300 O ASP A 798 -0.380 -2.735 3.575 1.00 0.00 O ATOM 301 CB ASP A 798 2.158 -4.888 3.863 1.00 0.00 C ATOM 302 CG ASP A 798 2.702 -6.046 4.676 1.00 0.00 C ATOM 303 OD1 ASP A 798 2.160 -6.309 5.770 1.00 0.00 O ATOM 304 OD2 ASP A 798 3.670 -6.690 4.218 1.00 0.00 O ATOM 0 H ASP A 798 0.911 -6.822 2.971 1.00 0.00 H new ATOM 0 HA ASP A 798 0.215 -4.863 4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 798 2.579 -4.923 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 798 2.482 -3.949 4.312 1.00 0.00 H new ATOM 309 N PHE A 799 0.316 -3.723 1.677 1.00 0.00 N ATOM 310 CA PHE A 799 -0.106 -2.621 0.820 1.00 0.00 C ATOM 311 C PHE A 799 -1.546 -2.218 1.122 1.00 0.00 C ATOM 312 O PHE A 799 -1.824 -1.062 1.442 1.00 0.00 O ATOM 313 CB PHE A 799 0.028 -3.014 -0.653 1.00 0.00 C ATOM 314 CG PHE A 799 -0.046 -1.845 -1.594 1.00 0.00 C ATOM 315 CD1 PHE A 799 0.833 -0.781 -1.468 1.00 0.00 C ATOM 316 CD2 PHE A 799 -0.994 -1.811 -2.604 1.00 0.00 C ATOM 317 CE1 PHE A 799 0.766 0.296 -2.332 1.00 0.00 C ATOM 318 CE2 PHE A 799 -1.065 -0.737 -3.471 1.00 0.00 C ATOM 319 CZ PHE A 799 -0.183 0.318 -3.335 1.00 0.00 C ATOM 0 H PHE A 799 0.746 -4.503 1.180 1.00 0.00 H new ATOM 0 HA PHE A 799 0.541 -1.767 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 799 0.978 -3.528 -0.799 1.00 0.00 H new ATOM 0 HB3 PHE A 799 -0.760 -3.723 -0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 799 1.578 -0.793 -0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 799 -1.685 -2.633 -2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 799 1.456 1.120 -2.223 1.00 0.00 H new ATOM 0 HE2 PHE A 799 -1.809 -0.722 -4.254 1.00 0.00 H new ATOM 0 HZ PHE A 799 -0.236 1.158 -4.012 1.00 0.00 H new ATOM 329 N PHE A 800 -2.458 -3.179 1.016 1.00 0.00 N ATOM 330 CA PHE A 800 -3.870 -2.924 1.275 1.00 0.00 C ATOM 331 C PHE A 800 -4.064 -2.284 2.646 1.00 0.00 C ATOM 332 O PHE A 800 -4.683 -1.227 2.767 1.00 0.00 O ATOM 333 CB PHE A 800 -4.669 -4.227 1.191 1.00 0.00 C ATOM 334 CG PHE A 800 -4.986 -4.645 -0.217 1.00 0.00 C ATOM 335 CD1 PHE A 800 -5.574 -3.756 -1.102 1.00 0.00 C ATOM 336 CD2 PHE A 800 -4.696 -5.927 -0.654 1.00 0.00 C ATOM 337 CE1 PHE A 800 -5.867 -4.137 -2.398 1.00 0.00 C ATOM 338 CE2 PHE A 800 -4.987 -6.314 -1.949 1.00 0.00 C ATOM 339 CZ PHE A 800 -5.574 -5.419 -2.821 1.00 0.00 C ATOM 0 H PHE A 800 -2.244 -4.141 0.753 1.00 0.00 H new ATOM 0 HA PHE A 800 -4.234 -2.232 0.515 1.00 0.00 H new ATOM 0 HB2 PHE A 800 -4.105 -5.022 1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 800 -5.600 -4.109 1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 800 -5.806 -2.753 -0.775 1.00 0.00 H new ATOM 0 HD2 PHE A 800 -4.238 -6.632 0.024 1.00 0.00 H new ATOM 0 HE1 PHE A 800 -6.324 -3.434 -3.079 1.00 0.00 H new ATOM 0 HE2 PHE A 800 -4.755 -7.316 -2.278 1.00 0.00 H new ATOM 0 HZ PHE A 800 -5.804 -5.721 -3.832 1.00 0.00 H new ATOM 349 N GLU A 801 -3.531 -2.932 3.677 1.00 0.00 N ATOM 350 CA GLU A 801 -3.647 -2.427 5.040 1.00 0.00 C ATOM 351 C GLU A 801 -3.464 -0.912 5.076 1.00 0.00 C ATOM 352 O GLU A 801 -4.354 -0.178 5.508 1.00 0.00 O ATOM 353 CB GLU A 801 -2.612 -3.098 5.946 1.00 0.00 C ATOM 354 CG GLU A 801 -2.850 -4.585 6.144 1.00 0.00 C ATOM 355 CD GLU A 801 -2.039 -5.158 7.290 1.00 0.00 C ATOM 356 OE1 GLU A 801 -0.820 -5.363 7.110 1.00 0.00 O ATOM 357 OE2 GLU A 801 -2.623 -5.402 8.366 1.00 0.00 O ATOM 0 H GLU A 801 -3.015 -3.808 3.594 1.00 0.00 H new ATOM 0 HA GLU A 801 -4.647 -2.664 5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 801 -1.619 -2.951 5.520 1.00 0.00 H new ATOM 0 HB3 GLU A 801 -2.618 -2.605 6.918 1.00 0.00 H new ATOM 0 HG2 GLU A 801 -3.910 -4.758 6.332 1.00 0.00 H new ATOM 0 HG3 GLU A 801 -2.599 -5.115 5.225 1.00 0.00 H new ATOM 364 N LEU A 802 -2.305 -0.451 4.619 1.00 0.00 N ATOM 365 CA LEU A 802 -2.004 0.976 4.599 1.00 0.00 C ATOM 366 C LEU A 802 -3.084 1.750 3.849 1.00 0.00 C ATOM 367 O LEU A 802 -3.742 2.624 4.415 1.00 0.00 O ATOM 368 CB LEU A 802 -0.641 1.221 3.949 1.00 0.00 C ATOM 369 CG LEU A 802 -0.279 2.681 3.677 1.00 0.00 C ATOM 370 CD1 LEU A 802 -0.087 3.436 4.983 1.00 0.00 C ATOM 371 CD2 LEU A 802 0.975 2.769 2.819 1.00 0.00 C ATOM 0 H LEU A 802 -1.558 -1.045 4.257 1.00 0.00 H new ATOM 0 HA LEU A 802 -1.977 1.331 5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 802 0.128 0.791 4.591 1.00 0.00 H new ATOM 0 HB3 LEU A 802 -0.608 0.678 3.005 1.00 0.00 H new ATOM 0 HG LEU A 802 -1.102 3.143 3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 802 0.170 4.473 4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 802 -1.010 3.403 5.562 1.00 0.00 H new ATOM 0 HD13 LEU A 802 0.717 2.974 5.556 1.00 0.00 H new ATOM 0 HD21 LEU A 802 1.218 3.816 2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 802 1.805 2.290 3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 802 0.802 2.265 1.868 1.00 0.00 H new ATOM 383 N LEU A 803 -3.262 1.422 2.574 1.00 0.00 N ATOM 384 CA LEU A 803 -4.264 2.085 1.747 1.00 0.00 C ATOM 385 C LEU A 803 -5.549 2.322 2.533 1.00 0.00 C ATOM 386 O LEU A 803 -6.027 3.452 2.635 1.00 0.00 O ATOM 387 CB LEU A 803 -4.562 1.246 0.502 1.00 0.00 C ATOM 388 CG LEU A 803 -3.387 1.019 -0.450 1.00 0.00 C ATOM 389 CD1 LEU A 803 -3.814 0.152 -1.625 1.00 0.00 C ATOM 390 CD2 LEU A 803 -2.832 2.348 -0.939 1.00 0.00 C ATOM 0 H LEU A 803 -2.726 0.701 2.091 1.00 0.00 H new ATOM 0 HA LEU A 803 -3.864 3.051 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 803 -4.936 0.274 0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 803 -5.366 1.729 -0.053 1.00 0.00 H new ATOM 0 HG LEU A 803 -2.599 0.498 0.093 1.00 0.00 H new ATOM 0 HD11 LEU A 803 -2.966 0.000 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 803 -4.163 -0.813 -1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 803 -4.619 0.646 -2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 803 -1.997 2.167 -1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 803 -3.613 2.897 -1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 803 -2.488 2.934 -0.087 1.00 0.00 H new ATOM 402 N SER A 804 -6.103 1.249 3.090 1.00 0.00 N ATOM 403 CA SER A 804 -7.334 1.340 3.866 1.00 0.00 C ATOM 404 C SER A 804 -7.190 2.357 4.995 1.00 0.00 C ATOM 405 O SER A 804 -8.090 3.158 5.242 1.00 0.00 O ATOM 406 CB SER A 804 -7.701 -0.029 4.442 1.00 0.00 C ATOM 407 OG SER A 804 -6.908 -0.335 5.575 1.00 0.00 O ATOM 0 H SER A 804 -5.719 0.307 3.018 1.00 0.00 H new ATOM 0 HA SER A 804 -8.131 1.672 3.200 1.00 0.00 H new ATOM 0 HB2 SER A 804 -8.755 -0.040 4.719 1.00 0.00 H new ATOM 0 HB3 SER A 804 -7.563 -0.796 3.680 1.00 0.00 H new ATOM 0 HG SER A 804 -5.964 -0.373 5.313 1.00 0.00 H new ATOM 413 N ASN A 805 -6.050 2.317 5.677 1.00 0.00 N ATOM 414 CA ASN A 805 -5.787 3.233 6.781 1.00 0.00 C ATOM 415 C ASN A 805 -5.848 4.683 6.310 1.00 0.00 C ATOM 416 O ASN A 805 -6.098 5.594 7.100 1.00 0.00 O ATOM 417 CB ASN A 805 -4.417 2.943 7.397 1.00 0.00 C ATOM 418 CG ASN A 805 -4.447 1.755 8.340 1.00 0.00 C ATOM 419 OD1 ASN A 805 -4.070 1.865 9.506 1.00 0.00 O ATOM 420 ND2 ASN A 805 -4.897 0.612 7.836 1.00 0.00 N ATOM 0 H ASN A 805 -5.294 1.660 5.485 1.00 0.00 H new ATOM 0 HA ASN A 805 -6.557 3.082 7.537 1.00 0.00 H new ATOM 0 HB2 ASN A 805 -3.697 2.754 6.601 1.00 0.00 H new ATOM 0 HB3 ASN A 805 -4.071 3.824 7.938 1.00 0.00 H new ATOM 0 HD21 ASN A 805 -4.940 -0.222 8.422 1.00 0.00 H new ATOM 0 HD22 ASN A 805 -5.199 0.568 6.863 1.00 0.00 H new ATOM 427 N HIS A 806 -5.619 4.890 5.017 1.00 0.00 N ATOM 428 CA HIS A 806 -5.648 6.229 4.440 1.00 0.00 C ATOM 429 C HIS A 806 -7.082 6.664 4.149 1.00 0.00 C ATOM 430 O HIS A 806 -7.345 7.353 3.163 1.00 0.00 O ATOM 431 CB HIS A 806 -4.820 6.273 3.156 1.00 0.00 C ATOM 432 CG HIS A 806 -3.348 6.404 3.397 1.00 0.00 C ATOM 433 ND1 HIS A 806 -2.588 7.430 2.874 1.00 0.00 N ATOM 434 CD2 HIS A 806 -2.495 5.633 4.111 1.00 0.00 C ATOM 435 CE1 HIS A 806 -1.332 7.283 3.256 1.00 0.00 C ATOM 436 NE2 HIS A 806 -1.249 6.200 4.007 1.00 0.00 N ATOM 0 H HIS A 806 -5.411 4.148 4.349 1.00 0.00 H new ATOM 0 HA HIS A 806 -5.217 6.919 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 806 -5.006 5.365 2.582 1.00 0.00 H new ATOM 0 HB3 HIS A 806 -5.156 7.111 2.545 1.00 0.00 H new ATOM 0 HD1 HIS A 806 -2.941 8.184 2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 806 -2.748 4.738 4.660 1.00 0.00 H new ATOM 0 HE1 HIS A 806 -0.512 7.937 2.998 1.00 0.00 H new ATOM 444 N HIS A 807 -8.006 6.255 5.014 1.00 0.00 N ATOM 445 CA HIS A 807 -9.413 6.602 4.849 1.00 0.00 C ATOM 446 C HIS A 807 -9.774 6.723 3.372 1.00 0.00 C ATOM 447 O HIS A 807 -10.289 7.751 2.930 1.00 0.00 O ATOM 448 CB HIS A 807 -9.724 7.914 5.571 1.00 0.00 C ATOM 449 CG HIS A 807 -10.132 7.729 7.000 1.00 0.00 C ATOM 450 ND1 HIS A 807 -9.660 8.521 8.026 1.00 0.00 N ATOM 451 CD2 HIS A 807 -10.975 6.838 7.572 1.00 0.00 C ATOM 452 CE1 HIS A 807 -10.194 8.123 9.167 1.00 0.00 C ATOM 453 NE2 HIS A 807 -10.996 7.103 8.919 1.00 0.00 N ATOM 0 H HIS A 807 -7.806 5.684 5.835 1.00 0.00 H new ATOM 0 HA HIS A 807 -10.012 5.803 5.287 1.00 0.00 H new ATOM 0 HB2 HIS A 807 -8.845 8.557 5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 807 -10.521 8.432 5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 807 -11.528 6.063 7.063 1.00 0.00 H new ATOM 0 HE1 HIS A 807 -10.007 8.558 10.138 1.00 0.00 H new ATOM 0 HE2 HIS A 807 -11.542 6.595 9.615 1.00 0.00 H new ATOM 461 N LEU A 808 -9.500 5.667 2.613 1.00 0.00 N ATOM 462 CA LEU A 808 -9.795 5.654 1.185 1.00 0.00 C ATOM 463 C LEU A 808 -11.180 6.232 0.910 1.00 0.00 C ATOM 464 O LEU A 808 -11.972 6.438 1.830 1.00 0.00 O ATOM 465 CB LEU A 808 -9.707 4.228 0.638 1.00 0.00 C ATOM 466 CG LEU A 808 -8.317 3.591 0.647 1.00 0.00 C ATOM 467 CD1 LEU A 808 -8.368 2.191 0.055 1.00 0.00 C ATOM 468 CD2 LEU A 808 -7.327 4.460 -0.116 1.00 0.00 C ATOM 0 H LEU A 808 -9.074 4.809 2.963 1.00 0.00 H new ATOM 0 HA LEU A 808 -9.055 6.276 0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 808 -10.379 3.595 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 808 -10.077 4.230 -0.387 1.00 0.00 H new ATOM 0 HG LEU A 808 -7.980 3.514 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 808 -7.370 1.753 0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 808 -9.045 1.571 0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 808 -8.726 2.244 -0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 808 -6.343 3.991 -0.099 1.00 0.00 H new ATOM 0 HD22 LEU A 808 -7.659 4.569 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 808 -7.269 5.442 0.352 1.00 0.00 H new ATOM 480 N ASP A 809 -11.467 6.488 -0.362 1.00 0.00 N ATOM 481 CA ASP A 809 -12.757 7.039 -0.759 1.00 0.00 C ATOM 482 C ASP A 809 -13.045 6.744 -2.227 1.00 0.00 C ATOM 483 O ASP A 809 -12.138 6.424 -2.996 1.00 0.00 O ATOM 484 CB ASP A 809 -12.790 8.548 -0.513 1.00 0.00 C ATOM 485 CG ASP A 809 -11.676 9.277 -1.238 1.00 0.00 C ATOM 486 OD1 ASP A 809 -10.499 9.083 -0.867 1.00 0.00 O ATOM 487 OD2 ASP A 809 -11.981 10.040 -2.178 1.00 0.00 O ATOM 0 H ASP A 809 -10.823 6.323 -1.136 1.00 0.00 H new ATOM 0 HA ASP A 809 -13.529 6.564 -0.153 1.00 0.00 H new ATOM 0 HB2 ASP A 809 -13.752 8.945 -0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 809 -12.710 8.741 0.557 1.00 0.00 H new ATOM 492 N SER A 810 -14.313 6.853 -2.610 1.00 0.00 N ATOM 493 CA SER A 810 -14.722 6.594 -3.986 1.00 0.00 C ATOM 494 C SER A 810 -14.081 7.596 -4.941 1.00 0.00 C ATOM 495 O SER A 810 -14.076 7.396 -6.155 1.00 0.00 O ATOM 496 CB SER A 810 -16.245 6.657 -4.109 1.00 0.00 C ATOM 497 OG SER A 810 -16.747 7.885 -3.610 1.00 0.00 O ATOM 0 H SER A 810 -15.075 7.119 -1.987 1.00 0.00 H new ATOM 0 HA SER A 810 -14.385 5.593 -4.257 1.00 0.00 H new ATOM 0 HB2 SER A 810 -16.534 6.540 -5.154 1.00 0.00 H new ATOM 0 HB3 SER A 810 -16.692 5.828 -3.560 1.00 0.00 H new ATOM 0 HG SER A 810 -17.723 7.901 -3.702 1.00 0.00 H new ATOM 503 N GLN A 811 -13.543 8.675 -4.382 1.00 0.00 N ATOM 504 CA GLN A 811 -12.900 9.710 -5.184 1.00 0.00 C ATOM 505 C GLN A 811 -11.429 9.853 -4.809 1.00 0.00 C ATOM 506 O GLN A 811 -10.841 10.924 -4.962 1.00 0.00 O ATOM 507 CB GLN A 811 -13.618 11.047 -4.999 1.00 0.00 C ATOM 508 CG GLN A 811 -14.942 11.135 -5.743 1.00 0.00 C ATOM 509 CD GLN A 811 -16.099 10.570 -4.943 1.00 0.00 C ATOM 510 OE1 GLN A 811 -16.155 10.717 -3.722 1.00 0.00 O ATOM 511 NE2 GLN A 811 -17.031 9.920 -5.629 1.00 0.00 N ATOM 0 H GLN A 811 -13.539 8.856 -3.378 1.00 0.00 H new ATOM 0 HA GLN A 811 -12.962 9.414 -6.231 1.00 0.00 H new ATOM 0 HB2 GLN A 811 -13.796 11.210 -3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 811 -12.965 11.851 -5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 811 -15.149 12.177 -5.987 1.00 0.00 H new ATOM 0 HG3 GLN A 811 -14.861 10.596 -6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 811 -16.944 9.822 -6.641 1.00 0.00 H new ATOM 0 HE22 GLN A 811 -17.834 9.519 -5.145 1.00 0.00 H new ATOM 520 N SER A 812 -10.840 8.768 -4.318 1.00 0.00 N ATOM 521 CA SER A 812 -9.437 8.774 -3.917 1.00 0.00 C ATOM 522 C SER A 812 -8.523 8.759 -5.138 1.00 0.00 C ATOM 523 O SER A 812 -8.622 7.877 -5.991 1.00 0.00 O ATOM 524 CB SER A 812 -9.135 7.569 -3.024 1.00 0.00 C ATOM 525 OG SER A 812 -8.098 7.864 -2.104 1.00 0.00 O ATOM 0 H SER A 812 -11.312 7.873 -4.188 1.00 0.00 H new ATOM 0 HA SER A 812 -9.249 9.689 -3.356 1.00 0.00 H new ATOM 0 HB2 SER A 812 -10.035 7.279 -2.482 1.00 0.00 H new ATOM 0 HB3 SER A 812 -8.847 6.718 -3.641 1.00 0.00 H new ATOM 0 HG SER A 812 -8.464 8.371 -1.350 1.00 0.00 H new ATOM 531 N ARG A 813 -7.633 9.744 -5.215 1.00 0.00 N ATOM 532 CA ARG A 813 -6.702 9.845 -6.332 1.00 0.00 C ATOM 533 C ARG A 813 -5.391 9.131 -6.014 1.00 0.00 C ATOM 534 O ARG A 813 -5.001 9.019 -4.852 1.00 0.00 O ATOM 535 CB ARG A 813 -6.427 11.314 -6.663 1.00 0.00 C ATOM 536 CG ARG A 813 -7.506 11.957 -7.519 1.00 0.00 C ATOM 537 CD ARG A 813 -8.646 12.494 -6.668 1.00 0.00 C ATOM 538 NE ARG A 813 -9.537 13.363 -7.432 1.00 0.00 N ATOM 539 CZ ARG A 813 -10.395 12.917 -8.343 1.00 0.00 C ATOM 540 NH1 ARG A 813 -10.478 11.619 -8.601 1.00 0.00 N ATOM 541 NH2 ARG A 813 -11.173 13.770 -8.997 1.00 0.00 N ATOM 0 H ARG A 813 -7.538 10.482 -4.518 1.00 0.00 H new ATOM 0 HA ARG A 813 -7.158 9.363 -7.197 1.00 0.00 H new ATOM 0 HB2 ARG A 813 -6.330 11.875 -5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 813 -5.471 11.388 -7.182 1.00 0.00 H new ATOM 0 HG2 ARG A 813 -7.073 12.769 -8.103 1.00 0.00 H new ATOM 0 HG3 ARG A 813 -7.893 11.226 -8.228 1.00 0.00 H new ATOM 0 HD2 ARG A 813 -9.216 11.660 -6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 813 -8.238 13.047 -5.822 1.00 0.00 H new ATOM 0 HE ARG A 813 -9.498 14.367 -7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 813 -9.882 10.960 -8.100 1.00 0.00 H new ATOM 0 HH12 ARG A 813 -11.138 11.279 -9.301 1.00 0.00 H new ATOM 0 HH21 ARG A 813 -11.113 14.769 -8.800 1.00 0.00 H new ATOM 0 HH22 ARG A 813 -11.831 13.427 -9.696 1.00 0.00 H new ATOM 555 N TRP A 814 -4.719 8.650 -7.053 1.00 0.00 N ATOM 556 CA TRP A 814 -3.453 7.946 -6.885 1.00 0.00 C ATOM 557 C TRP A 814 -2.341 8.911 -6.489 1.00 0.00 C ATOM 558 O TRP A 814 -1.780 8.812 -5.398 1.00 0.00 O ATOM 559 CB TRP A 814 -3.076 7.216 -8.175 1.00 0.00 C ATOM 560 CG TRP A 814 -1.717 6.585 -8.125 1.00 0.00 C ATOM 561 CD1 TRP A 814 -0.722 6.707 -9.053 1.00 0.00 C ATOM 562 CD2 TRP A 814 -1.205 5.733 -7.095 1.00 0.00 C ATOM 563 NE1 TRP A 814 0.377 5.982 -8.661 1.00 0.00 N ATOM 564 CE2 TRP A 814 0.107 5.376 -7.463 1.00 0.00 C ATOM 565 CE3 TRP A 814 -1.726 5.239 -5.896 1.00 0.00 C ATOM 566 CZ2 TRP A 814 0.901 4.547 -6.676 1.00 0.00 C ATOM 567 CZ3 TRP A 814 -0.936 4.416 -5.116 1.00 0.00 C ATOM 568 CH2 TRP A 814 0.366 4.077 -5.507 1.00 0.00 C ATOM 0 H TRP A 814 -5.029 8.734 -8.021 1.00 0.00 H new ATOM 0 HA TRP A 814 -3.576 7.216 -6.085 1.00 0.00 H new ATOM 0 HB2 TRP A 814 -3.819 6.445 -8.378 1.00 0.00 H new ATOM 0 HB3 TRP A 814 -3.111 7.920 -9.006 1.00 0.00 H new ATOM 0 HD1 TRP A 814 -0.789 7.288 -9.961 1.00 0.00 H new ATOM 0 HE1 TRP A 814 1.253 5.907 -9.179 1.00 0.00 H new ATOM 0 HE3 TRP A 814 -2.728 5.496 -5.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 814 1.904 4.284 -6.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 814 -1.329 4.027 -4.188 1.00 0.00 H new ATOM 0 HH2 TRP A 814 0.959 3.433 -4.874 1.00 0.00 H new ATOM 579 N SER A 815 -2.029 9.845 -7.381 1.00 0.00 N ATOM 580 CA SER A 815 -0.981 10.827 -7.126 1.00 0.00 C ATOM 581 C SER A 815 -1.022 11.299 -5.676 1.00 0.00 C ATOM 582 O SER A 815 0.017 11.481 -5.040 1.00 0.00 O ATOM 583 CB SER A 815 -1.133 12.023 -8.068 1.00 0.00 C ATOM 584 OG SER A 815 -1.197 11.603 -9.420 1.00 0.00 O ATOM 0 H SER A 815 -2.487 9.943 -8.287 1.00 0.00 H new ATOM 0 HA SER A 815 -0.018 10.350 -7.308 1.00 0.00 H new ATOM 0 HB2 SER A 815 -2.036 12.578 -7.813 1.00 0.00 H new ATOM 0 HB3 SER A 815 -0.292 12.704 -7.935 1.00 0.00 H new ATOM 0 HG SER A 815 -1.296 12.386 -10.001 1.00 0.00 H new ATOM 590 N LYS A 816 -2.229 11.497 -5.158 1.00 0.00 N ATOM 591 CA LYS A 816 -2.408 11.947 -3.782 1.00 0.00 C ATOM 592 C LYS A 816 -2.090 10.826 -2.798 1.00 0.00 C ATOM 593 O LYS A 816 -1.154 10.931 -2.004 1.00 0.00 O ATOM 594 CB LYS A 816 -3.842 12.437 -3.567 1.00 0.00 C ATOM 595 CG LYS A 816 -4.088 13.843 -4.087 1.00 0.00 C ATOM 596 CD LYS A 816 -4.038 13.893 -5.604 1.00 0.00 C ATOM 597 CE LYS A 816 -4.707 15.149 -6.143 1.00 0.00 C ATOM 598 NZ LYS A 816 -3.931 16.376 -5.811 1.00 0.00 N ATOM 0 H LYS A 816 -3.099 11.353 -5.671 1.00 0.00 H new ATOM 0 HA LYS A 816 -1.718 12.771 -3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 816 -4.530 11.750 -4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 816 -4.072 12.407 -2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 816 -5.061 14.194 -3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 816 -3.340 14.520 -3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 816 -3.000 13.861 -5.936 1.00 0.00 H new ATOM 0 HD3 LYS A 816 -4.531 13.012 -6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 816 -4.814 15.068 -7.225 1.00 0.00 H new ATOM 0 HE3 LYS A 816 -5.712 15.232 -5.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 816 -4.419 17.210 -6.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 816 -3.851 16.467 -4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 816 -2.980 16.309 -6.227 1.00 0.00 H new ATOM 612 N VAL A 817 -2.873 9.754 -2.855 1.00 0.00 N ATOM 613 CA VAL A 817 -2.672 8.613 -1.970 1.00 0.00 C ATOM 614 C VAL A 817 -1.209 8.184 -1.949 1.00 0.00 C ATOM 615 O VAL A 817 -0.723 7.644 -0.955 1.00 0.00 O ATOM 616 CB VAL A 817 -3.541 7.414 -2.394 1.00 0.00 C ATOM 617 CG1 VAL A 817 -2.788 6.531 -3.378 1.00 0.00 C ATOM 618 CG2 VAL A 817 -3.978 6.615 -1.175 1.00 0.00 C ATOM 0 H VAL A 817 -3.653 9.652 -3.505 1.00 0.00 H new ATOM 0 HA VAL A 817 -2.968 8.932 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 817 -4.434 7.792 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 817 -3.417 5.689 -3.667 1.00 0.00 H new ATOM 0 HG12 VAL A 817 -2.530 7.111 -4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 817 -1.877 6.159 -2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 817 -4.591 5.772 -1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 817 -3.098 6.246 -0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 817 -4.558 7.254 -0.510 1.00 0.00 H new ATOM 628 N LYS A 818 -0.511 8.429 -3.052 1.00 0.00 N ATOM 629 CA LYS A 818 0.899 8.071 -3.161 1.00 0.00 C ATOM 630 C LYS A 818 1.770 9.043 -2.373 1.00 0.00 C ATOM 631 O LYS A 818 2.645 8.631 -1.612 1.00 0.00 O ATOM 632 CB LYS A 818 1.330 8.057 -4.630 1.00 0.00 C ATOM 633 CG LYS A 818 2.731 7.513 -4.847 1.00 0.00 C ATOM 634 CD LYS A 818 3.037 7.334 -6.324 1.00 0.00 C ATOM 635 CE LYS A 818 3.624 8.599 -6.929 1.00 0.00 C ATOM 636 NZ LYS A 818 4.353 8.321 -8.198 1.00 0.00 N ATOM 0 H LYS A 818 -0.898 8.874 -3.884 1.00 0.00 H new ATOM 0 HA LYS A 818 1.029 7.074 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 818 0.623 7.456 -5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 818 1.278 9.072 -5.025 1.00 0.00 H new ATOM 0 HG2 LYS A 818 3.459 8.192 -4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 818 2.834 6.557 -4.335 1.00 0.00 H new ATOM 0 HD2 LYS A 818 3.737 6.509 -6.454 1.00 0.00 H new ATOM 0 HD3 LYS A 818 2.124 7.065 -6.856 1.00 0.00 H new ATOM 0 HE2 LYS A 818 2.825 9.315 -7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 818 4.304 9.062 -6.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 818 4.738 9.209 -8.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 818 5.132 7.657 -8.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 818 3.699 7.903 -8.890 1.00 0.00 H new ATOM 650 N ASP A 819 1.524 10.335 -2.560 1.00 0.00 N ATOM 651 CA ASP A 819 2.285 11.367 -1.865 1.00 0.00 C ATOM 652 C ASP A 819 2.029 11.311 -0.362 1.00 0.00 C ATOM 653 O ASP A 819 2.780 11.882 0.429 1.00 0.00 O ATOM 654 CB ASP A 819 1.922 12.751 -2.405 1.00 0.00 C ATOM 655 CG ASP A 819 3.006 13.778 -2.142 1.00 0.00 C ATOM 656 OD1 ASP A 819 4.197 13.440 -2.309 1.00 0.00 O ATOM 657 OD2 ASP A 819 2.663 14.920 -1.771 1.00 0.00 O ATOM 0 H ASP A 819 0.803 10.693 -3.187 1.00 0.00 H new ATOM 0 HA ASP A 819 3.345 11.183 -2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 819 1.742 12.683 -3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 819 0.991 13.084 -1.946 1.00 0.00 H new ATOM 662 N LYS A 820 0.962 10.619 0.026 1.00 0.00 N ATOM 663 CA LYS A 820 0.605 10.488 1.433 1.00 0.00 C ATOM 664 C LYS A 820 1.276 9.266 2.053 1.00 0.00 C ATOM 665 O LYS A 820 1.747 9.313 3.189 1.00 0.00 O ATOM 666 CB LYS A 820 -0.913 10.382 1.588 1.00 0.00 C ATOM 667 CG LYS A 820 -1.604 11.726 1.741 1.00 0.00 C ATOM 668 CD LYS A 820 -1.687 12.465 0.416 1.00 0.00 C ATOM 669 CE LYS A 820 -2.231 13.874 0.596 1.00 0.00 C ATOM 670 NZ LYS A 820 -1.168 14.829 1.016 1.00 0.00 N ATOM 0 H LYS A 820 0.330 10.140 -0.615 1.00 0.00 H new ATOM 0 HA LYS A 820 0.956 11.378 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 820 -1.324 9.869 0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 820 -1.139 9.766 2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 820 -2.608 11.577 2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 820 -1.062 12.335 2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 820 -0.697 12.511 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 820 -2.327 11.912 -0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 820 -2.676 14.214 -0.339 1.00 0.00 H new ATOM 0 HE3 LYS A 820 -3.026 13.864 1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 -1.578 15.778 1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 -0.761 14.519 1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 -0.422 14.858 0.292 1.00 0.00 H new ATOM 684 N VAL A 821 1.317 8.172 1.298 1.00 0.00 N ATOM 685 CA VAL A 821 1.932 6.938 1.772 1.00 0.00 C ATOM 686 C VAL A 821 3.451 7.005 1.664 1.00 0.00 C ATOM 687 O VAL A 821 4.167 6.388 2.452 1.00 0.00 O ATOM 688 CB VAL A 821 1.426 5.718 0.980 1.00 0.00 C ATOM 689 CG1 VAL A 821 -0.085 5.593 1.100 1.00 0.00 C ATOM 690 CG2 VAL A 821 1.846 5.819 -0.479 1.00 0.00 C ATOM 0 H VAL A 821 0.931 8.116 0.355 1.00 0.00 H new ATOM 0 HA VAL A 821 1.649 6.825 2.819 1.00 0.00 H new ATOM 0 HB VAL A 821 1.876 4.820 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 821 -0.424 4.726 0.534 1.00 0.00 H new ATOM 0 HG12 VAL A 821 -0.358 5.472 2.148 1.00 0.00 H new ATOM 0 HG13 VAL A 821 -0.557 6.492 0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 821 1.480 4.949 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 821 1.426 6.724 -0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 821 2.933 5.856 -0.543 1.00 0.00 H new ATOM 700 N GLU A 822 3.937 7.760 0.683 1.00 0.00 N ATOM 701 CA GLU A 822 5.373 7.907 0.473 1.00 0.00 C ATOM 702 C GLU A 822 6.111 8.004 1.805 1.00 0.00 C ATOM 703 O GLU A 822 7.287 7.656 1.902 1.00 0.00 O ATOM 704 CB GLU A 822 5.662 9.149 -0.374 1.00 0.00 C ATOM 705 CG GLU A 822 5.637 10.445 0.418 1.00 0.00 C ATOM 706 CD GLU A 822 6.241 11.607 -0.346 1.00 0.00 C ATOM 707 OE1 GLU A 822 5.807 11.852 -1.492 1.00 0.00 O ATOM 708 OE2 GLU A 822 7.147 12.271 0.199 1.00 0.00 O ATOM 0 H GLU A 822 3.358 8.279 0.022 1.00 0.00 H new ATOM 0 HA GLU A 822 5.729 7.023 -0.056 1.00 0.00 H new ATOM 0 HB2 GLU A 822 6.639 9.039 -0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 822 4.928 9.210 -1.177 1.00 0.00 H new ATOM 0 HG2 GLU A 822 4.607 10.685 0.683 1.00 0.00 H new ATOM 0 HG3 GLU A 822 6.182 10.306 1.352 1.00 0.00 H new ATOM 715 N SER A 823 5.410 8.480 2.830 1.00 0.00 N ATOM 716 CA SER A 823 5.999 8.627 4.156 1.00 0.00 C ATOM 717 C SER A 823 5.912 7.320 4.937 1.00 0.00 C ATOM 718 O SER A 823 5.895 7.319 6.168 1.00 0.00 O ATOM 719 CB SER A 823 5.295 9.744 4.929 1.00 0.00 C ATOM 720 OG SER A 823 6.098 10.207 6.000 1.00 0.00 O ATOM 0 H SER A 823 4.434 8.770 2.767 1.00 0.00 H new ATOM 0 HA SER A 823 7.050 8.887 4.033 1.00 0.00 H new ATOM 0 HB2 SER A 823 5.070 10.571 4.255 1.00 0.00 H new ATOM 0 HB3 SER A 823 4.343 9.379 5.315 1.00 0.00 H new ATOM 0 HG SER A 823 6.405 9.444 6.533 1.00 0.00 H new ATOM 726 N ASP A 824 5.858 6.208 4.212 1.00 0.00 N ATOM 727 CA ASP A 824 5.774 4.892 4.836 1.00 0.00 C ATOM 728 C ASP A 824 6.676 3.893 4.119 1.00 0.00 C ATOM 729 O ASP A 824 6.780 3.881 2.892 1.00 0.00 O ATOM 730 CB ASP A 824 4.329 4.391 4.826 1.00 0.00 C ATOM 731 CG ASP A 824 4.088 3.299 5.850 1.00 0.00 C ATOM 732 OD1 ASP A 824 4.472 2.141 5.584 1.00 0.00 O ATOM 733 OD2 ASP A 824 3.517 3.603 6.918 1.00 0.00 O ATOM 0 H ASP A 824 5.871 6.191 3.192 1.00 0.00 H new ATOM 0 HA ASP A 824 6.112 4.984 5.868 1.00 0.00 H new ATOM 0 HB2 ASP A 824 3.657 5.226 5.024 1.00 0.00 H new ATOM 0 HB3 ASP A 824 4.085 4.014 3.833 1.00 0.00 H new ATOM 738 N PRO A 825 7.346 3.033 4.901 1.00 0.00 N ATOM 739 CA PRO A 825 8.252 2.014 4.363 1.00 0.00 C ATOM 740 C PRO A 825 7.508 0.910 3.620 1.00 0.00 C ATOM 741 O PRO A 825 8.025 0.335 2.663 1.00 0.00 O ATOM 742 CB PRO A 825 8.936 1.452 5.612 1.00 0.00 C ATOM 743 CG PRO A 825 7.970 1.705 6.718 1.00 0.00 C ATOM 744 CD PRO A 825 7.270 2.989 6.371 1.00 0.00 C ATOM 0 HA PRO A 825 8.945 2.430 3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 825 9.145 0.388 5.504 1.00 0.00 H new ATOM 0 HB3 PRO A 825 9.889 1.947 5.798 1.00 0.00 H new ATOM 0 HG2 PRO A 825 7.258 0.885 6.809 1.00 0.00 H new ATOM 0 HG3 PRO A 825 8.485 1.788 7.675 1.00 0.00 H new ATOM 0 HD2 PRO A 825 6.237 2.991 6.720 1.00 0.00 H new ATOM 0 HD3 PRO A 825 7.761 3.850 6.825 1.00 0.00 H new ATOM 752 N ARG A 826 6.290 0.620 4.067 1.00 0.00 N ATOM 753 CA ARG A 826 5.475 -0.416 3.445 1.00 0.00 C ATOM 754 C ARG A 826 5.223 -0.099 1.974 1.00 0.00 C ATOM 755 O ARG A 826 5.215 -0.994 1.128 1.00 0.00 O ATOM 756 CB ARG A 826 4.142 -0.558 4.183 1.00 0.00 C ATOM 757 CG ARG A 826 4.294 -0.935 5.648 1.00 0.00 C ATOM 758 CD ARG A 826 2.960 -0.890 6.376 1.00 0.00 C ATOM 759 NE ARG A 826 2.573 0.473 6.727 1.00 0.00 N ATOM 760 CZ ARG A 826 1.624 0.764 7.610 1.00 0.00 C ATOM 761 NH1 ARG A 826 0.969 -0.209 8.228 1.00 0.00 N ATOM 762 NH2 ARG A 826 1.329 2.030 7.876 1.00 0.00 N ATOM 0 H ARG A 826 5.846 1.088 4.857 1.00 0.00 H new ATOM 0 HA ARG A 826 6.019 -1.358 3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 826 3.596 0.383 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 826 3.538 -1.315 3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 826 4.718 -1.936 5.725 1.00 0.00 H new ATOM 0 HG3 ARG A 826 4.996 -0.254 6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 826 2.189 -1.335 5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 826 3.021 -1.494 7.281 1.00 0.00 H new ATOM 0 HE ARG A 826 3.058 1.245 6.269 1.00 0.00 H new ATOM 0 HH11 ARG A 826 1.193 -1.183 8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 826 0.241 0.017 8.906 1.00 0.00 H new ATOM 0 HH21 ARG A 826 1.831 2.781 7.402 1.00 0.00 H new ATOM 0 HH22 ARG A 826 0.600 2.252 8.554 1.00 0.00 H new ATOM 776 N TYR A 827 5.016 1.179 1.677 1.00 0.00 N ATOM 777 CA TYR A 827 4.761 1.614 0.309 1.00 0.00 C ATOM 778 C TYR A 827 5.932 1.261 -0.603 1.00 0.00 C ATOM 779 O TYR A 827 5.760 1.063 -1.806 1.00 0.00 O ATOM 780 CB TYR A 827 4.506 3.122 0.270 1.00 0.00 C ATOM 781 CG TYR A 827 4.691 3.732 -1.101 1.00 0.00 C ATOM 782 CD1 TYR A 827 5.937 4.180 -1.522 1.00 0.00 C ATOM 783 CD2 TYR A 827 3.618 3.860 -1.976 1.00 0.00 C ATOM 784 CE1 TYR A 827 6.109 4.739 -2.774 1.00 0.00 C ATOM 785 CE2 TYR A 827 3.782 4.416 -3.230 1.00 0.00 C ATOM 786 CZ TYR A 827 5.029 4.854 -3.624 1.00 0.00 C ATOM 787 OH TYR A 827 5.197 5.409 -4.872 1.00 0.00 O ATOM 0 H TYR A 827 5.020 1.932 2.365 1.00 0.00 H new ATOM 0 HA TYR A 827 3.874 1.093 -0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 827 3.490 3.319 0.612 1.00 0.00 H new ATOM 0 HB3 TYR A 827 5.180 3.614 0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 827 6.785 4.090 -0.860 1.00 0.00 H new ATOM 0 HD2 TYR A 827 2.640 3.519 -1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 827 7.084 5.084 -3.085 1.00 0.00 H new ATOM 0 HE2 TYR A 827 2.938 4.507 -3.898 1.00 0.00 H new ATOM 0 HH TYR A 827 4.801 4.820 -5.548 1.00 0.00 H new ATOM 797 N LYS A 828 7.124 1.183 -0.021 1.00 0.00 N ATOM 798 CA LYS A 828 8.325 0.852 -0.778 1.00 0.00 C ATOM 799 C LYS A 828 8.344 -0.628 -1.148 1.00 0.00 C ATOM 800 O LYS A 828 8.909 -1.014 -2.171 1.00 0.00 O ATOM 801 CB LYS A 828 9.575 1.202 0.032 1.00 0.00 C ATOM 802 CG LYS A 828 9.767 2.694 0.239 1.00 0.00 C ATOM 803 CD LYS A 828 10.584 2.983 1.488 1.00 0.00 C ATOM 804 CE LYS A 828 12.077 2.955 1.197 1.00 0.00 C ATOM 805 NZ LYS A 828 12.877 3.436 2.356 1.00 0.00 N ATOM 0 H LYS A 828 7.284 1.345 0.973 1.00 0.00 H new ATOM 0 HA LYS A 828 8.319 1.438 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 828 9.516 0.713 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 828 10.451 0.798 -0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 828 10.266 3.122 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 828 8.794 3.179 0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 828 10.308 3.959 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 828 10.348 2.247 2.257 1.00 0.00 H new ATOM 0 HE2 LYS A 828 12.379 1.938 0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 828 12.289 3.576 0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 828 13.889 3.402 2.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 828 12.608 4.415 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 828 12.695 2.828 3.180 1.00 0.00 H new ATOM 819 N ALA A 829 7.722 -1.451 -0.310 1.00 0.00 N ATOM 820 CA ALA A 829 7.666 -2.887 -0.552 1.00 0.00 C ATOM 821 C ALA A 829 7.367 -3.186 -2.017 1.00 0.00 C ATOM 822 O ALA A 829 8.017 -4.031 -2.634 1.00 0.00 O ATOM 823 CB ALA A 829 6.618 -3.532 0.344 1.00 0.00 C ATOM 0 H ALA A 829 7.250 -1.148 0.542 1.00 0.00 H new ATOM 0 HA ALA A 829 8.642 -3.309 -0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 829 6.586 -4.605 0.153 1.00 0.00 H new ATOM 0 HB2 ALA A 829 6.875 -3.357 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 829 5.641 -3.097 0.133 1.00 0.00 H new ATOM 829 N VAL A 830 6.380 -2.488 -2.570 1.00 0.00 N ATOM 830 CA VAL A 830 5.996 -2.679 -3.963 1.00 0.00 C ATOM 831 C VAL A 830 6.958 -1.959 -4.902 1.00 0.00 C ATOM 832 O VAL A 830 7.253 -0.778 -4.719 1.00 0.00 O ATOM 833 CB VAL A 830 4.565 -2.172 -4.225 1.00 0.00 C ATOM 834 CG1 VAL A 830 4.169 -2.416 -5.674 1.00 0.00 C ATOM 835 CG2 VAL A 830 3.582 -2.839 -3.276 1.00 0.00 C ATOM 0 H VAL A 830 5.832 -1.785 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 830 6.036 -3.751 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 830 4.539 -1.098 -4.042 1.00 0.00 H new ATOM 0 HG11 VAL A 830 3.155 -2.052 -5.840 1.00 0.00 H new ATOM 0 HG12 VAL A 830 4.858 -1.887 -6.333 1.00 0.00 H new ATOM 0 HG13 VAL A 830 4.210 -3.484 -5.888 1.00 0.00 H new ATOM 0 HG21 VAL A 830 2.576 -2.469 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 830 3.608 -3.918 -3.425 1.00 0.00 H new ATOM 0 HG23 VAL A 830 3.856 -2.608 -2.247 1.00 0.00 H new ATOM 845 N ASP A 831 7.444 -2.678 -5.907 1.00 0.00 N ATOM 846 CA ASP A 831 8.372 -2.108 -6.877 1.00 0.00 C ATOM 847 C ASP A 831 7.671 -1.833 -8.203 1.00 0.00 C ATOM 848 O ASP A 831 7.859 -0.777 -8.808 1.00 0.00 O ATOM 849 CB ASP A 831 9.556 -3.052 -7.097 1.00 0.00 C ATOM 850 CG ASP A 831 10.285 -3.377 -5.809 1.00 0.00 C ATOM 851 OD1 ASP A 831 10.608 -2.434 -5.055 1.00 0.00 O ATOM 852 OD2 ASP A 831 10.532 -4.574 -5.553 1.00 0.00 O ATOM 0 H ASP A 831 7.211 -3.657 -6.072 1.00 0.00 H new ATOM 0 HA ASP A 831 8.740 -1.162 -6.479 1.00 0.00 H new ATOM 0 HB2 ASP A 831 9.200 -3.976 -7.553 1.00 0.00 H new ATOM 0 HB3 ASP A 831 10.253 -2.597 -7.801 1.00 0.00 H new ATOM 857 N SER A 832 6.864 -2.789 -8.650 1.00 0.00 N ATOM 858 CA SER A 832 6.138 -2.652 -9.907 1.00 0.00 C ATOM 859 C SER A 832 5.000 -1.644 -9.771 1.00 0.00 C ATOM 860 O SER A 832 4.040 -1.872 -9.035 1.00 0.00 O ATOM 861 CB SER A 832 5.584 -4.007 -10.352 1.00 0.00 C ATOM 862 OG SER A 832 4.773 -3.872 -11.506 1.00 0.00 O ATOM 0 H SER A 832 6.696 -3.668 -8.160 1.00 0.00 H new ATOM 0 HA SER A 832 6.835 -2.287 -10.662 1.00 0.00 H new ATOM 0 HB2 SER A 832 6.408 -4.690 -10.560 1.00 0.00 H new ATOM 0 HB3 SER A 832 5.001 -4.448 -9.544 1.00 0.00 H new ATOM 0 HG SER A 832 4.432 -4.752 -11.771 1.00 0.00 H new ATOM 868 N SER A 833 5.116 -0.530 -10.486 1.00 0.00 N ATOM 869 CA SER A 833 4.100 0.515 -10.443 1.00 0.00 C ATOM 870 C SER A 833 2.715 -0.062 -10.721 1.00 0.00 C ATOM 871 O SER A 833 1.747 0.258 -10.032 1.00 0.00 O ATOM 872 CB SER A 833 4.422 1.611 -11.460 1.00 0.00 C ATOM 873 OG SER A 833 5.624 2.282 -11.123 1.00 0.00 O ATOM 0 H SER A 833 5.903 -0.328 -11.102 1.00 0.00 H new ATOM 0 HA SER A 833 4.100 0.947 -9.442 1.00 0.00 H new ATOM 0 HB2 SER A 833 4.512 1.174 -12.454 1.00 0.00 H new ATOM 0 HB3 SER A 833 3.601 2.327 -11.500 1.00 0.00 H new ATOM 0 HG SER A 833 5.809 2.977 -11.789 1.00 0.00 H new ATOM 879 N SER A 834 2.630 -0.915 -11.737 1.00 0.00 N ATOM 880 CA SER A 834 1.364 -1.535 -12.111 1.00 0.00 C ATOM 881 C SER A 834 0.650 -2.095 -10.884 1.00 0.00 C ATOM 882 O SER A 834 -0.548 -1.886 -10.700 1.00 0.00 O ATOM 883 CB SER A 834 1.599 -2.650 -13.132 1.00 0.00 C ATOM 884 OG SER A 834 0.428 -2.904 -13.888 1.00 0.00 O ATOM 0 H SER A 834 3.423 -1.193 -12.316 1.00 0.00 H new ATOM 0 HA SER A 834 0.732 -0.769 -12.560 1.00 0.00 H new ATOM 0 HB2 SER A 834 2.413 -2.370 -13.800 1.00 0.00 H new ATOM 0 HB3 SER A 834 1.908 -3.560 -12.617 1.00 0.00 H new ATOM 0 HG SER A 834 0.605 -3.619 -14.534 1.00 0.00 H new ATOM 890 N MET A 835 1.397 -2.809 -10.048 1.00 0.00 N ATOM 891 CA MET A 835 0.837 -3.400 -8.838 1.00 0.00 C ATOM 892 C MET A 835 0.173 -2.335 -7.971 1.00 0.00 C ATOM 893 O MET A 835 -0.872 -2.577 -7.366 1.00 0.00 O ATOM 894 CB MET A 835 1.930 -4.114 -8.040 1.00 0.00 C ATOM 895 CG MET A 835 2.523 -5.313 -8.762 1.00 0.00 C ATOM 896 SD MET A 835 1.348 -6.670 -8.936 1.00 0.00 S ATOM 897 CE MET A 835 1.108 -7.132 -7.222 1.00 0.00 C ATOM 0 H MET A 835 2.391 -2.992 -10.186 1.00 0.00 H new ATOM 0 HA MET A 835 0.081 -4.126 -9.135 1.00 0.00 H new ATOM 0 HB2 MET A 835 2.727 -3.405 -7.815 1.00 0.00 H new ATOM 0 HB3 MET A 835 1.517 -4.442 -7.086 1.00 0.00 H new ATOM 0 HG2 MET A 835 2.865 -5.005 -9.750 1.00 0.00 H new ATOM 0 HG3 MET A 835 3.399 -5.664 -8.217 1.00 0.00 H new ATOM 0 HE1 MET A 835 1.287 -8.201 -7.105 1.00 0.00 H new ATOM 0 HE2 MET A 835 1.804 -6.576 -6.594 1.00 0.00 H new ATOM 0 HE3 MET A 835 0.086 -6.901 -6.923 1.00 0.00 H new ATOM 907 N ARG A 836 0.785 -1.157 -7.915 1.00 0.00 N ATOM 908 CA ARG A 836 0.253 -0.056 -7.120 1.00 0.00 C ATOM 909 C ARG A 836 -1.079 0.428 -7.686 1.00 0.00 C ATOM 910 O ARG A 836 -2.116 0.321 -7.033 1.00 0.00 O ATOM 911 CB ARG A 836 1.253 1.101 -7.079 1.00 0.00 C ATOM 912 CG ARG A 836 2.611 0.713 -6.517 1.00 0.00 C ATOM 913 CD ARG A 836 3.602 1.863 -6.612 1.00 0.00 C ATOM 914 NE ARG A 836 4.976 1.420 -6.390 1.00 0.00 N ATOM 915 CZ ARG A 836 6.042 2.121 -6.759 1.00 0.00 C ATOM 916 NH1 ARG A 836 5.894 3.292 -7.363 1.00 0.00 N ATOM 917 NH2 ARG A 836 7.261 1.652 -6.522 1.00 0.00 N ATOM 0 H ARG A 836 1.650 -0.940 -8.411 1.00 0.00 H new ATOM 0 HA ARG A 836 0.087 -0.419 -6.106 1.00 0.00 H new ATOM 0 HB2 ARG A 836 1.385 1.492 -8.088 1.00 0.00 H new ATOM 0 HB3 ARG A 836 0.837 1.908 -6.476 1.00 0.00 H new ATOM 0 HG2 ARG A 836 2.502 0.410 -5.476 1.00 0.00 H new ATOM 0 HG3 ARG A 836 2.998 -0.149 -7.061 1.00 0.00 H new ATOM 0 HD2 ARG A 836 3.525 2.328 -7.595 1.00 0.00 H new ATOM 0 HD3 ARG A 836 3.344 2.626 -5.878 1.00 0.00 H new ATOM 0 HE ARG A 836 5.125 0.524 -5.926 1.00 0.00 H new ATOM 0 HH11 ARG A 836 4.959 3.657 -7.546 1.00 0.00 H new ATOM 0 HH12 ARG A 836 6.715 3.828 -7.645 1.00 0.00 H new ATOM 0 HH21 ARG A 836 7.380 0.752 -6.056 1.00 0.00 H new ATOM 0 HH22 ARG A 836 8.079 2.191 -6.806 1.00 0.00 H new ATOM 931 N GLU A 837 -1.041 0.961 -8.903 1.00 0.00 N ATOM 932 CA GLU A 837 -2.245 1.463 -9.555 1.00 0.00 C ATOM 933 C GLU A 837 -3.335 0.396 -9.579 1.00 0.00 C ATOM 934 O GLU A 837 -4.487 0.662 -9.235 1.00 0.00 O ATOM 935 CB GLU A 837 -1.928 1.917 -10.981 1.00 0.00 C ATOM 936 CG GLU A 837 -1.514 3.375 -11.078 1.00 0.00 C ATOM 937 CD GLU A 837 -2.695 4.305 -11.276 1.00 0.00 C ATOM 938 OE1 GLU A 837 -3.541 4.013 -12.147 1.00 0.00 O ATOM 939 OE2 GLU A 837 -2.774 5.326 -10.560 1.00 0.00 O ATOM 0 H GLU A 837 -0.190 1.056 -9.457 1.00 0.00 H new ATOM 0 HA GLU A 837 -2.609 2.316 -8.983 1.00 0.00 H new ATOM 0 HB2 GLU A 837 -1.129 1.294 -11.382 1.00 0.00 H new ATOM 0 HB3 GLU A 837 -2.805 1.755 -11.608 1.00 0.00 H new ATOM 0 HG2 GLU A 837 -0.981 3.659 -10.170 1.00 0.00 H new ATOM 0 HG3 GLU A 837 -0.818 3.497 -11.908 1.00 0.00 H new ATOM 946 N ASP A 838 -2.964 -0.812 -9.988 1.00 0.00 N ATOM 947 CA ASP A 838 -3.909 -1.920 -10.056 1.00 0.00 C ATOM 948 C ASP A 838 -4.501 -2.216 -8.682 1.00 0.00 C ATOM 949 O ASP A 838 -5.703 -2.057 -8.465 1.00 0.00 O ATOM 950 CB ASP A 838 -3.222 -3.170 -10.609 1.00 0.00 C ATOM 951 CG ASP A 838 -4.188 -4.092 -11.328 1.00 0.00 C ATOM 952 OD1 ASP A 838 -5.397 -4.043 -11.017 1.00 0.00 O ATOM 953 OD2 ASP A 838 -3.736 -4.860 -12.201 1.00 0.00 O ATOM 0 H ASP A 838 -2.015 -1.049 -10.278 1.00 0.00 H new ATOM 0 HA ASP A 838 -4.720 -1.633 -10.726 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -2.430 -2.872 -11.296 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -2.748 -3.712 -9.791 1.00 0.00 H new ATOM 958 N LEU A 839 -3.651 -2.647 -7.757 1.00 0.00 N ATOM 959 CA LEU A 839 -4.090 -2.966 -6.403 1.00 0.00 C ATOM 960 C LEU A 839 -4.932 -1.834 -5.823 1.00 0.00 C ATOM 961 O LEU A 839 -6.081 -2.040 -5.431 1.00 0.00 O ATOM 962 CB LEU A 839 -2.881 -3.231 -5.503 1.00 0.00 C ATOM 963 CG LEU A 839 -2.055 -4.473 -5.837 1.00 0.00 C ATOM 964 CD1 LEU A 839 -0.720 -4.438 -5.110 1.00 0.00 C ATOM 965 CD2 LEU A 839 -2.824 -5.737 -5.482 1.00 0.00 C ATOM 0 H LEU A 839 -2.653 -2.784 -7.920 1.00 0.00 H new ATOM 0 HA LEU A 839 -4.705 -3.865 -6.449 1.00 0.00 H new ATOM 0 HB2 LEU A 839 -2.225 -2.361 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 839 -3.231 -3.318 -4.474 1.00 0.00 H new ATOM 0 HG LEU A 839 -1.861 -4.479 -6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 839 -0.146 -5.330 -5.360 1.00 0.00 H new ATOM 0 HD12 LEU A 839 -0.163 -3.551 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 839 -0.892 -4.407 -4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 839 -2.220 -6.611 -5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 839 -3.049 -5.739 -4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 839 -3.754 -5.768 -6.049 1.00 0.00 H new ATOM 977 N PHE A 840 -4.353 -0.639 -5.773 1.00 0.00 N ATOM 978 CA PHE A 840 -5.051 0.526 -5.242 1.00 0.00 C ATOM 979 C PHE A 840 -6.433 0.667 -5.873 1.00 0.00 C ATOM 980 O PHE A 840 -7.451 0.643 -5.180 1.00 0.00 O ATOM 981 CB PHE A 840 -4.233 1.794 -5.491 1.00 0.00 C ATOM 982 CG PHE A 840 -4.966 3.059 -5.146 1.00 0.00 C ATOM 983 CD1 PHE A 840 -5.287 3.353 -3.830 1.00 0.00 C ATOM 984 CD2 PHE A 840 -5.336 3.953 -6.137 1.00 0.00 C ATOM 985 CE1 PHE A 840 -5.962 4.515 -3.510 1.00 0.00 C ATOM 986 CE2 PHE A 840 -6.010 5.118 -5.823 1.00 0.00 C ATOM 987 CZ PHE A 840 -6.325 5.399 -4.507 1.00 0.00 C ATOM 0 H PHE A 840 -3.403 -0.452 -6.093 1.00 0.00 H new ATOM 0 HA PHE A 840 -5.174 0.386 -4.168 1.00 0.00 H new ATOM 0 HB2 PHE A 840 -3.315 1.745 -4.906 1.00 0.00 H new ATOM 0 HB3 PHE A 840 -3.941 1.828 -6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 840 -5.006 2.666 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 840 -5.095 3.737 -7.167 1.00 0.00 H new ATOM 0 HE1 PHE A 840 -6.206 4.732 -2.481 1.00 0.00 H new ATOM 0 HE2 PHE A 840 -6.290 5.808 -6.605 1.00 0.00 H new ATOM 0 HZ PHE A 840 -6.854 6.308 -4.259 1.00 0.00 H new ATOM 997 N LYS A 841 -6.461 0.815 -7.193 1.00 0.00 N ATOM 998 CA LYS A 841 -7.717 0.959 -7.921 1.00 0.00 C ATOM 999 C LYS A 841 -8.706 -0.131 -7.521 1.00 0.00 C ATOM 1000 O LYS A 841 -9.856 0.154 -7.189 1.00 0.00 O ATOM 1001 CB LYS A 841 -7.465 0.906 -9.429 1.00 0.00 C ATOM 1002 CG LYS A 841 -7.169 2.262 -10.045 1.00 0.00 C ATOM 1003 CD LYS A 841 -6.617 2.127 -11.454 1.00 0.00 C ATOM 1004 CE LYS A 841 -7.733 1.993 -12.479 1.00 0.00 C ATOM 1005 NZ LYS A 841 -7.201 1.779 -13.854 1.00 0.00 N ATOM 0 H LYS A 841 -5.628 0.838 -7.781 1.00 0.00 H new ATOM 0 HA LYS A 841 -8.148 1.927 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 841 -6.627 0.237 -9.625 1.00 0.00 H new ATOM 0 HB3 LYS A 841 -8.338 0.476 -9.920 1.00 0.00 H new ATOM 0 HG2 LYS A 841 -8.080 2.859 -10.066 1.00 0.00 H new ATOM 0 HG3 LYS A 841 -6.452 2.797 -9.422 1.00 0.00 H new ATOM 0 HD2 LYS A 841 -6.006 2.998 -11.692 1.00 0.00 H new ATOM 0 HD3 LYS A 841 -5.965 1.255 -11.509 1.00 0.00 H new ATOM 0 HE2 LYS A 841 -8.379 1.159 -12.206 1.00 0.00 H new ATOM 0 HE3 LYS A 841 -8.350 2.892 -12.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 841 -7.993 1.693 -14.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 841 -6.605 2.587 -14.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 841 -6.633 0.908 -13.875 1.00 0.00 H new ATOM 1019 N GLN A 842 -8.250 -1.379 -7.555 1.00 0.00 N ATOM 1020 CA GLN A 842 -9.095 -2.511 -7.195 1.00 0.00 C ATOM 1021 C GLN A 842 -9.863 -2.229 -5.907 1.00 0.00 C ATOM 1022 O GLN A 842 -11.090 -2.316 -5.872 1.00 0.00 O ATOM 1023 CB GLN A 842 -8.250 -3.775 -7.033 1.00 0.00 C ATOM 1024 CG GLN A 842 -8.001 -4.513 -8.338 1.00 0.00 C ATOM 1025 CD GLN A 842 -7.419 -5.896 -8.126 1.00 0.00 C ATOM 1026 OE1 GLN A 842 -8.150 -6.883 -8.038 1.00 0.00 O ATOM 1027 NE2 GLN A 842 -6.096 -5.976 -8.042 1.00 0.00 N ATOM 0 H GLN A 842 -7.300 -1.632 -7.828 1.00 0.00 H new ATOM 0 HA GLN A 842 -9.814 -2.665 -7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 842 -7.292 -3.507 -6.589 1.00 0.00 H new ATOM 0 HB3 GLN A 842 -8.748 -4.448 -6.334 1.00 0.00 H new ATOM 0 HG2 GLN A 842 -8.939 -4.598 -8.887 1.00 0.00 H new ATOM 0 HG3 GLN A 842 -7.321 -3.928 -8.957 1.00 0.00 H new ATOM 0 HE21 GLN A 842 -5.528 -5.132 -8.120 1.00 0.00 H new ATOM 0 HE22 GLN A 842 -5.648 -6.881 -7.899 1.00 0.00 H new ATOM 1036 N TYR A 843 -9.131 -1.893 -4.850 1.00 0.00 N ATOM 1037 CA TYR A 843 -9.743 -1.601 -3.559 1.00 0.00 C ATOM 1038 C TYR A 843 -10.834 -0.544 -3.699 1.00 0.00 C ATOM 1039 O TYR A 843 -11.997 -0.790 -3.378 1.00 0.00 O ATOM 1040 CB TYR A 843 -8.682 -1.126 -2.565 1.00 0.00 C ATOM 1041 CG TYR A 843 -9.103 -1.264 -1.119 1.00 0.00 C ATOM 1042 CD1 TYR A 843 -9.940 -0.325 -0.527 1.00 0.00 C ATOM 1043 CD2 TYR A 843 -8.665 -2.331 -0.345 1.00 0.00 C ATOM 1044 CE1 TYR A 843 -10.327 -0.446 0.794 1.00 0.00 C ATOM 1045 CE2 TYR A 843 -9.048 -2.460 0.976 1.00 0.00 C ATOM 1046 CZ TYR A 843 -9.878 -1.515 1.541 1.00 0.00 C ATOM 1047 OH TYR A 843 -10.261 -1.640 2.857 1.00 0.00 O ATOM 0 H TYR A 843 -8.114 -1.816 -4.862 1.00 0.00 H new ATOM 0 HA TYR A 843 -10.198 -2.518 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 843 -7.766 -1.695 -2.724 1.00 0.00 H new ATOM 0 HB3 TYR A 843 -8.447 -0.081 -2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 843 -10.294 0.513 -1.109 1.00 0.00 H new ATOM 0 HD2 TYR A 843 -8.014 -3.073 -0.784 1.00 0.00 H new ATOM 0 HE1 TYR A 843 -10.977 0.292 1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 843 -8.699 -3.297 1.563 1.00 0.00 H new ATOM 0 HH TYR A 843 -9.859 -2.448 3.239 1.00 0.00 H new ATOM 1057 N ILE A 844 -10.450 0.633 -4.183 1.00 0.00 N ATOM 1058 CA ILE A 844 -11.395 1.727 -4.368 1.00 0.00 C ATOM 1059 C ILE A 844 -12.641 1.258 -5.111 1.00 0.00 C ATOM 1060 O ILE A 844 -13.762 1.431 -4.634 1.00 0.00 O ATOM 1061 CB ILE A 844 -10.758 2.895 -5.143 1.00 0.00 C ATOM 1062 CG1 ILE A 844 -9.641 3.536 -4.316 1.00 0.00 C ATOM 1063 CG2 ILE A 844 -11.815 3.928 -5.506 1.00 0.00 C ATOM 1064 CD1 ILE A 844 -9.987 3.692 -2.852 1.00 0.00 C ATOM 0 H ILE A 844 -9.492 0.853 -4.454 1.00 0.00 H new ATOM 0 HA ILE A 844 -11.677 2.072 -3.373 1.00 0.00 H new ATOM 0 HB ILE A 844 -10.325 2.507 -6.065 1.00 0.00 H new ATOM 0 HG12 ILE A 844 -8.740 2.929 -4.405 1.00 0.00 H new ATOM 0 HG13 ILE A 844 -9.408 4.516 -4.732 1.00 0.00 H new ATOM 0 HG21 ILE A 844 -11.350 4.748 -6.053 1.00 0.00 H new ATOM 0 HG22 ILE A 844 -12.579 3.463 -6.129 1.00 0.00 H new ATOM 0 HG23 ILE A 844 -12.274 4.314 -4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 844 -9.150 4.153 -2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 844 -10.870 4.324 -2.752 1.00 0.00 H new ATOM 0 HD13 ILE A 844 -10.191 2.712 -2.420 1.00 0.00 H new ATOM 1076 N GLU A 845 -12.436 0.661 -6.281 1.00 0.00 N ATOM 1077 CA GLU A 845 -13.544 0.166 -7.090 1.00 0.00 C ATOM 1078 C GLU A 845 -14.560 -0.575 -6.225 1.00 0.00 C ATOM 1079 O GLU A 845 -15.764 -0.336 -6.320 1.00 0.00 O ATOM 1080 CB GLU A 845 -13.025 -0.760 -8.193 1.00 0.00 C ATOM 1081 CG GLU A 845 -13.994 -0.928 -9.351 1.00 0.00 C ATOM 1082 CD GLU A 845 -13.935 0.226 -10.333 1.00 0.00 C ATOM 1083 OE1 GLU A 845 -14.577 1.264 -10.066 1.00 0.00 O ATOM 1084 OE2 GLU A 845 -13.249 0.092 -11.367 1.00 0.00 O ATOM 0 H GLU A 845 -11.514 0.508 -6.690 1.00 0.00 H new ATOM 0 HA GLU A 845 -14.038 1.023 -7.548 1.00 0.00 H new ATOM 0 HB2 GLU A 845 -12.082 -0.366 -8.573 1.00 0.00 H new ATOM 0 HB3 GLU A 845 -12.812 -1.739 -7.764 1.00 0.00 H new ATOM 0 HG2 GLU A 845 -13.771 -1.858 -9.875 1.00 0.00 H new ATOM 0 HG3 GLU A 845 -15.008 -1.017 -8.961 1.00 0.00 H new ATOM 1091 N LYS A 846 -14.066 -1.476 -5.383 1.00 0.00 N ATOM 1092 CA LYS A 846 -14.929 -2.252 -4.500 1.00 0.00 C ATOM 1093 C LYS A 846 -15.759 -1.336 -3.607 1.00 0.00 C ATOM 1094 O LYS A 846 -16.972 -1.506 -3.485 1.00 0.00 O ATOM 1095 CB LYS A 846 -14.091 -3.199 -3.638 1.00 0.00 C ATOM 1096 CG LYS A 846 -14.911 -4.264 -2.931 1.00 0.00 C ATOM 1097 CD LYS A 846 -14.030 -5.373 -2.380 1.00 0.00 C ATOM 1098 CE LYS A 846 -13.462 -6.239 -3.494 1.00 0.00 C ATOM 1099 NZ LYS A 846 -12.175 -5.700 -4.015 1.00 0.00 N ATOM 0 H LYS A 846 -13.072 -1.687 -5.293 1.00 0.00 H new ATOM 0 HA LYS A 846 -15.608 -2.838 -5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 846 -13.345 -3.685 -4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 846 -13.549 -2.616 -2.893 1.00 0.00 H new ATOM 0 HG2 LYS A 846 -15.476 -3.809 -2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 846 -15.637 -4.686 -3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 846 -13.214 -4.938 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 846 -14.609 -5.993 -1.695 1.00 0.00 H new ATOM 0 HE2 LYS A 846 -13.308 -7.252 -3.123 1.00 0.00 H new ATOM 0 HE3 LYS A 846 -14.184 -6.304 -4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 846 -12.317 -5.330 -4.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 846 -11.843 -4.934 -3.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 846 -11.465 -6.459 -4.038 1.00 0.00 H new ATOM 1113 N ILE A 847 -15.098 -0.364 -2.987 1.00 0.00 N ATOM 1114 CA ILE A 847 -15.777 0.580 -2.108 1.00 0.00 C ATOM 1115 C ILE A 847 -16.937 1.262 -2.824 1.00 0.00 C ATOM 1116 O ILE A 847 -18.100 1.065 -2.470 1.00 0.00 O ATOM 1117 CB ILE A 847 -14.808 1.657 -1.583 1.00 0.00 C ATOM 1118 CG1 ILE A 847 -13.617 1.003 -0.880 1.00 0.00 C ATOM 1119 CG2 ILE A 847 -15.532 2.606 -0.640 1.00 0.00 C ATOM 1120 CD1 ILE A 847 -12.498 1.970 -0.563 1.00 0.00 C ATOM 0 H ILE A 847 -14.094 -0.210 -3.077 1.00 0.00 H new ATOM 0 HA ILE A 847 -16.161 0.006 -1.265 1.00 0.00 H new ATOM 0 HB ILE A 847 -14.434 2.233 -2.430 1.00 0.00 H new ATOM 0 HG12 ILE A 847 -13.960 0.541 0.046 1.00 0.00 H new ATOM 0 HG13 ILE A 847 -13.228 0.203 -1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 847 -14.834 3.361 -0.277 1.00 0.00 H new ATOM 0 HG22 ILE A 847 -16.350 3.093 -1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 847 -15.931 2.045 0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 847 -11.687 1.438 -0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 847 -12.128 2.413 -1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 847 -12.872 2.757 0.093 1.00 0.00 H new ATOM 1132 N ALA A 848 -16.614 2.062 -3.834 1.00 0.00 N ATOM 1133 CA ALA A 848 -17.630 2.770 -4.604 1.00 0.00 C ATOM 1134 C ALA A 848 -18.745 1.825 -5.041 1.00 0.00 C ATOM 1135 O ALA A 848 -19.924 2.176 -4.994 1.00 0.00 O ATOM 1136 CB ALA A 848 -17.001 3.443 -5.814 1.00 0.00 C ATOM 0 H ALA A 848 -15.656 2.237 -4.139 1.00 0.00 H new ATOM 0 HA ALA A 848 -18.068 3.535 -3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 848 -17.771 3.968 -6.380 1.00 0.00 H new ATOM 0 HB2 ALA A 848 -16.245 4.155 -5.482 1.00 0.00 H new ATOM 0 HB3 ALA A 848 -16.535 2.689 -6.448 1.00 0.00 H new