USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 254 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 800 CYS SG : rot 149:sc= 0.514 USER MOD Set 1.2: A 803 CYS SG : rot -49:sc= -0.351! USER MOD Set 1.3: A 819 CYS SG : rot 94:sc= -3.43! USER MOD Set 1.4: A 823 CYS SG : rot -129:sc= 1.27 USER MOD Set 2.1: A 811 GLN : amide:sc= -1.73 K(o=-1.7,f=-6.1!) USER MOD Set 2.2: A 820 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 796 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.14) USER MOD Single : A 799 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.111) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ -162:sc= -0.03 (180deg=-0.297) USER MOD Single : A 821 MET CE :methyl 151:sc= -1.98! (180deg=-3.68!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 825 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0563) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.440 4.863 -1.912 1.00 0.66 N ATOM 230 CA ASN A 796 -6.303 5.651 -1.452 1.00 0.56 C ATOM 231 C ASN A 796 -5.010 4.856 -1.614 1.00 0.43 C ATOM 232 O ASN A 796 -4.391 4.422 -0.639 1.00 0.44 O ATOM 233 CB ASN A 796 -6.507 6.117 0.009 1.00 0.75 C ATOM 234 CG ASN A 796 -7.039 5.041 0.954 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.852 5.327 1.831 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.566 3.811 0.821 1.00 1.01 N ATOM 0 HA ASN A 796 -6.227 6.547 -2.068 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.556 6.483 0.396 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.198 6.960 0.014 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.876 3.074 1.455 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.892 3.601 0.085 1.00 1.01 H new ATOM 243 N LEU A 797 -4.630 4.636 -2.865 1.00 0.40 N ATOM 244 CA LEU A 797 -3.457 3.853 -3.189 1.00 0.32 C ATOM 245 C LEU A 797 -2.327 4.768 -3.648 1.00 0.30 C ATOM 246 O LEU A 797 -2.563 5.811 -4.261 1.00 0.38 O ATOM 247 CB LEU A 797 -3.775 2.846 -4.301 1.00 0.38 C ATOM 248 CG LEU A 797 -5.178 2.226 -4.260 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.384 1.303 -5.450 1.00 0.55 C ATOM 250 CD2 LEU A 797 -5.404 1.467 -2.966 1.00 0.45 C ATOM 0 H LEU A 797 -5.128 4.997 -3.679 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.148 3.313 -2.294 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.646 3.343 -5.263 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -3.041 2.041 -4.257 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.904 3.037 -4.310 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.384 0.871 -5.407 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.274 1.871 -6.374 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.642 0.505 -5.424 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -6.406 1.039 -2.966 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.668 0.668 -2.880 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.300 2.148 -2.122 1.00 0.45 H new ATOM 262 N LEU A 798 -1.116 4.358 -3.350 1.00 0.23 N ATOM 263 CA LEU A 798 0.097 5.022 -3.808 1.00 0.23 C ATOM 264 C LEU A 798 1.129 3.931 -3.984 1.00 0.21 C ATOM 265 O LEU A 798 0.821 2.773 -3.691 1.00 0.43 O ATOM 266 CB LEU A 798 0.546 6.160 -2.847 1.00 0.31 C ATOM 267 CG LEU A 798 1.039 5.792 -1.430 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.070 4.880 -0.697 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.424 5.181 -1.483 1.00 1.31 C ATOM 0 H LEU A 798 -0.936 3.538 -2.771 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.064 5.539 -4.754 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.346 6.711 -3.341 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.293 6.847 -2.736 1.00 0.31 H new ATOM 0 HG LEU A 798 1.091 6.720 -0.860 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.464 4.652 0.293 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.894 5.378 -0.598 1.00 1.30 H new ATOM 0 HD13 LEU A 798 -0.055 3.955 -1.260 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.750 4.930 -0.474 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.400 4.277 -2.092 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.120 5.896 -1.922 1.00 1.31 H new ATOM 281 N LYS A 799 2.328 4.232 -4.468 1.00 0.27 N ATOM 282 CA LYS A 799 3.210 3.129 -4.795 1.00 0.25 C ATOM 283 C LYS A 799 4.637 3.314 -4.306 1.00 0.23 C ATOM 284 O LYS A 799 5.242 4.382 -4.403 1.00 0.28 O ATOM 285 CB LYS A 799 3.172 2.796 -6.293 1.00 0.27 C ATOM 286 CG LYS A 799 3.801 3.846 -7.215 1.00 0.32 C ATOM 287 CD LYS A 799 3.015 5.151 -7.239 1.00 1.11 C ATOM 288 CE LYS A 799 3.464 6.064 -8.373 1.00 1.03 C ATOM 289 NZ LYS A 799 4.867 6.539 -8.213 1.00 1.78 N ATOM 0 H LYS A 799 2.692 5.170 -4.634 1.00 0.27 H new ATOM 0 HA LYS A 799 2.817 2.274 -4.245 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.683 1.846 -6.450 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.133 2.652 -6.590 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.821 4.047 -6.888 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.863 3.445 -8.227 1.00 0.32 H new ATOM 0 HD2 LYS A 799 1.953 4.933 -7.348 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.139 5.667 -6.287 1.00 1.11 H new ATOM 0 HE2 LYS A 799 3.372 5.532 -9.320 1.00 1.03 H new ATOM 0 HE3 LYS A 799 2.798 6.925 -8.425 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.118 7.155 -9.012 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 4.954 7.072 -7.324 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 5.510 5.722 -8.191 1.00 1.78 H new ATOM 303 N CYS A 800 5.121 2.205 -3.760 1.00 0.21 N ATOM 304 CA CYS A 800 6.457 2.041 -3.209 1.00 0.23 C ATOM 305 C CYS A 800 7.544 2.610 -4.117 1.00 0.21 C ATOM 306 O CYS A 800 7.714 2.158 -5.242 1.00 0.25 O ATOM 307 CB CYS A 800 6.646 0.536 -3.031 1.00 0.30 C ATOM 308 SG CYS A 800 8.280 -0.040 -2.532 1.00 0.28 S ATOM 0 H CYS A 800 4.563 1.354 -3.687 1.00 0.21 H new ATOM 0 HA CYS A 800 6.547 2.588 -2.271 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.926 0.191 -2.289 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.390 0.050 -3.973 1.00 0.30 H new ATOM 0 HG CYS A 800 8.160 -1.117 -1.814 1.00 0.28 H new ATOM 313 N GLU A 801 8.275 3.596 -3.608 1.00 0.22 N ATOM 314 CA GLU A 801 9.376 4.231 -4.339 1.00 0.27 C ATOM 315 C GLU A 801 10.509 3.250 -4.704 1.00 0.27 C ATOM 316 O GLU A 801 11.472 3.632 -5.369 1.00 0.36 O ATOM 317 CB GLU A 801 9.930 5.384 -3.492 1.00 0.42 C ATOM 318 CG GLU A 801 10.920 6.281 -4.219 1.00 1.31 C ATOM 319 CD GLU A 801 11.428 7.402 -3.342 1.00 1.87 C ATOM 320 OE1 GLU A 801 10.781 8.467 -3.290 1.00 2.42 O ATOM 321 OE2 GLU A 801 12.493 7.233 -2.716 1.00 2.31 O ATOM 0 H GLU A 801 8.124 3.981 -2.676 1.00 0.22 H new ATOM 0 HA GLU A 801 8.976 4.599 -5.284 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.097 5.993 -3.141 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.416 4.969 -2.609 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.763 5.683 -4.565 1.00 1.31 H new ATOM 0 HG3 GLU A 801 10.443 6.702 -5.104 1.00 1.31 H new ATOM 328 N TYR A 802 10.401 1.991 -4.303 1.00 0.24 N ATOM 329 CA TYR A 802 11.449 1.029 -4.618 1.00 0.28 C ATOM 330 C TYR A 802 11.025 0.113 -5.770 1.00 0.28 C ATOM 331 O TYR A 802 11.799 -0.119 -6.697 1.00 0.51 O ATOM 332 CB TYR A 802 11.832 0.207 -3.381 1.00 0.31 C ATOM 333 CG TYR A 802 13.185 -0.463 -3.494 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.357 0.276 -3.451 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.283 -1.838 -3.661 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.592 -0.336 -3.564 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.513 -2.459 -3.775 1.00 0.67 C ATOM 338 CZ TYR A 802 15.677 -1.686 -3.673 1.00 0.72 C ATOM 339 OH TYR A 802 16.894 -2.316 -3.847 1.00 0.87 O ATOM 0 H TYR A 802 9.616 1.617 -3.770 1.00 0.24 H new ATOM 0 HA TYR A 802 12.329 1.588 -4.937 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.830 0.859 -2.507 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.071 -0.555 -3.212 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.305 1.348 -3.327 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.383 -2.433 -3.703 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.491 0.262 -3.566 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.576 -3.524 -3.940 1.00 0.67 H new ATOM 0 HH TYR A 802 16.756 -3.285 -3.903 1.00 0.87 H new ATOM 349 N CYS A 803 9.803 -0.407 -5.712 1.00 0.28 N ATOM 350 CA CYS A 803 9.311 -1.316 -6.750 1.00 0.26 C ATOM 351 C CYS A 803 8.134 -0.741 -7.536 1.00 0.22 C ATOM 352 O CYS A 803 7.983 -1.037 -8.724 1.00 0.25 O ATOM 353 CB CYS A 803 8.930 -2.663 -6.136 1.00 0.29 C ATOM 354 SG CYS A 803 7.835 -2.520 -4.692 1.00 0.29 S ATOM 0 H CYS A 803 9.136 -0.218 -4.964 1.00 0.28 H new ATOM 0 HA CYS A 803 10.126 -1.454 -7.460 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.440 -3.273 -6.895 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.838 -3.189 -5.842 1.00 0.29 H new ATOM 0 HG CYS A 803 8.319 -1.640 -3.866 1.00 0.29 H new ATOM 359 N GLY A 804 7.307 0.069 -6.900 1.00 0.22 N ATOM 360 CA GLY A 804 6.212 0.689 -7.609 1.00 0.24 C ATOM 361 C GLY A 804 4.910 -0.068 -7.456 1.00 0.23 C ATOM 362 O GLY A 804 4.043 -0.002 -8.325 1.00 0.27 O ATOM 0 H GLY A 804 7.373 0.308 -5.911 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.080 1.708 -7.244 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.464 0.759 -8.667 1.00 0.24 H new ATOM 366 N LYS A 805 4.768 -0.785 -6.353 1.00 0.22 N ATOM 367 CA LYS A 805 3.530 -1.499 -6.072 1.00 0.26 C ATOM 368 C LYS A 805 2.456 -0.524 -5.608 1.00 0.20 C ATOM 369 O LYS A 805 2.656 0.194 -4.627 1.00 0.21 O ATOM 370 CB LYS A 805 3.739 -2.558 -4.985 1.00 0.39 C ATOM 371 CG LYS A 805 4.669 -3.694 -5.372 1.00 0.96 C ATOM 372 CD LYS A 805 4.831 -4.674 -4.218 1.00 1.57 C ATOM 373 CE LYS A 805 5.746 -5.837 -4.571 1.00 2.01 C ATOM 374 NZ LYS A 805 5.207 -6.663 -5.682 1.00 2.31 N ATOM 0 H LYS A 805 5.490 -0.889 -5.640 1.00 0.22 H new ATOM 0 HA LYS A 805 3.215 -1.991 -6.992 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.135 -2.071 -4.094 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.770 -2.977 -4.715 1.00 0.39 H new ATOM 0 HG2 LYS A 805 4.273 -4.214 -6.244 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.642 -3.293 -5.655 1.00 0.96 H new ATOM 0 HD2 LYS A 805 5.233 -4.148 -3.352 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.852 -5.059 -3.931 1.00 1.57 H new ATOM 0 HE2 LYS A 805 6.727 -5.453 -4.850 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.888 -6.464 -3.691 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 5.782 -7.524 -5.785 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.223 -6.927 -5.473 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 5.238 -6.118 -6.567 1.00 2.31 H new ATOM 388 N TYR A 806 1.324 -0.511 -6.298 1.00 0.18 N ATOM 389 CA TYR A 806 0.205 0.330 -5.901 1.00 0.18 C ATOM 390 C TYR A 806 -0.627 -0.427 -4.891 1.00 0.21 C ATOM 391 O TYR A 806 -1.076 -1.544 -5.150 1.00 0.26 O ATOM 392 CB TYR A 806 -0.671 0.726 -7.092 1.00 0.23 C ATOM 393 CG TYR A 806 0.020 1.567 -8.140 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.857 0.988 -9.084 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.187 2.939 -8.199 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.466 1.754 -10.058 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.423 3.710 -9.168 1.00 0.66 C ATOM 398 CZ TYR A 806 1.248 3.113 -10.095 1.00 0.72 C ATOM 399 OH TYR A 806 1.847 3.876 -11.068 1.00 0.93 O ATOM 0 H TYR A 806 1.157 -1.072 -7.133 1.00 0.18 H new ATOM 0 HA TYR A 806 0.602 1.250 -5.471 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.047 -0.181 -7.565 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.537 1.274 -6.721 1.00 0.23 H new ATOM 0 HD1 TYR A 806 1.034 -0.077 -9.056 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.836 3.410 -7.475 1.00 0.49 H new ATOM 0 HE1 TYR A 806 2.111 1.289 -10.788 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.254 4.776 -9.199 1.00 0.66 H new ATOM 0 HH TYR A 806 1.589 4.814 -10.953 1.00 0.93 H new ATOM 409 N ALA A 807 -0.814 0.180 -3.739 1.00 0.22 N ATOM 410 CA ALA A 807 -1.461 -0.488 -2.634 1.00 0.26 C ATOM 411 C ALA A 807 -2.046 0.533 -1.675 1.00 0.24 C ATOM 412 O ALA A 807 -1.688 1.713 -1.728 1.00 0.24 O ATOM 413 CB ALA A 807 -0.451 -1.389 -1.932 1.00 0.31 C ATOM 0 H ALA A 807 -0.525 1.139 -3.544 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.281 -1.103 -3.004 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.934 -1.896 -1.097 1.00 0.31 H new ATOM 0 HB2 ALA A 807 -0.073 -2.130 -2.636 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.378 -0.786 -1.560 1.00 0.31 H new ATOM 419 N PRO A 808 -2.964 0.105 -0.796 1.00 0.25 N ATOM 420 CA PRO A 808 -3.585 1.001 0.170 1.00 0.24 C ATOM 421 C PRO A 808 -2.567 1.516 1.175 1.00 0.22 C ATOM 422 O PRO A 808 -1.763 0.751 1.708 1.00 0.24 O ATOM 423 CB PRO A 808 -4.644 0.129 0.856 1.00 0.28 C ATOM 424 CG PRO A 808 -4.188 -1.275 0.643 1.00 0.57 C ATOM 425 CD PRO A 808 -3.454 -1.282 -0.667 1.00 0.32 C ATOM 0 HA PRO A 808 -4.011 1.889 -0.298 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.719 0.362 1.918 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.631 0.293 0.423 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.538 -1.601 1.455 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.035 -1.960 0.618 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.633 -1.999 -0.663 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -4.111 -1.554 -1.493 1.00 0.32 H new ATOM 433 N ALA A 809 -2.596 2.832 1.379 1.00 0.22 N ATOM 434 CA ALA A 809 -1.716 3.527 2.328 1.00 0.24 C ATOM 435 C ALA A 809 -1.595 2.796 3.668 1.00 0.24 C ATOM 436 O ALA A 809 -0.586 2.914 4.362 1.00 0.29 O ATOM 437 CB ALA A 809 -2.227 4.940 2.557 1.00 0.28 C ATOM 0 H ALA A 809 -3.236 3.455 0.887 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.720 3.551 1.886 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.573 5.454 3.261 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.238 5.481 1.611 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.238 4.900 2.963 1.00 0.28 H new ATOM 443 N GLU A 810 -2.644 2.056 4.014 1.00 0.23 N ATOM 444 CA GLU A 810 -2.694 1.266 5.239 1.00 0.25 C ATOM 445 C GLU A 810 -1.541 0.256 5.293 1.00 0.26 C ATOM 446 O GLU A 810 -0.959 0.010 6.351 1.00 0.34 O ATOM 447 CB GLU A 810 -4.049 0.548 5.306 1.00 0.31 C ATOM 448 CG GLU A 810 -4.104 -0.631 6.265 1.00 1.25 C ATOM 449 CD GLU A 810 -4.090 -0.220 7.723 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.112 0.303 8.212 1.00 2.64 O ATOM 451 OE2 GLU A 810 -3.047 -0.401 8.382 1.00 2.86 O ATOM 0 H GLU A 810 -3.490 1.987 3.448 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.585 1.927 6.099 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.812 1.270 5.597 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.307 0.197 4.307 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.006 -1.210 6.067 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.255 -1.287 6.072 1.00 1.25 H new ATOM 458 N GLN A 811 -1.195 -0.294 4.138 1.00 0.30 N ATOM 459 CA GLN A 811 -0.216 -1.358 4.055 1.00 0.39 C ATOM 460 C GLN A 811 1.188 -0.774 4.074 1.00 0.40 C ATOM 461 O GLN A 811 2.139 -1.433 4.490 1.00 0.54 O ATOM 462 CB GLN A 811 -0.456 -2.180 2.788 1.00 0.55 C ATOM 463 CG GLN A 811 0.491 -3.364 2.621 1.00 0.79 C ATOM 464 CD GLN A 811 1.558 -3.153 1.554 1.00 0.76 C ATOM 465 OE1 GLN A 811 2.681 -3.638 1.683 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.210 -2.484 0.466 1.00 0.80 N ATOM 0 H GLN A 811 -1.585 -0.014 3.238 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.319 -2.018 4.916 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.482 -2.548 2.796 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.359 -1.527 1.921 1.00 0.55 H new ATOM 0 HG2 GLN A 811 0.979 -3.564 3.575 1.00 0.79 H new ATOM 0 HG3 GLN A 811 -0.091 -4.250 2.369 1.00 0.79 H new ATOM 0 HE21 GLN A 811 0.271 -2.093 0.386 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.880 -2.360 -0.293 1.00 0.80 H new ATOM 475 N PHE A 812 1.309 0.466 3.599 1.00 0.41 N ATOM 476 CA PHE A 812 2.571 1.197 3.640 1.00 0.45 C ATOM 477 C PHE A 812 2.975 1.573 5.062 1.00 0.50 C ATOM 478 O PHE A 812 3.201 2.740 5.385 1.00 0.50 O ATOM 479 CB PHE A 812 2.456 2.452 2.773 1.00 0.43 C ATOM 480 CG PHE A 812 2.445 2.139 1.307 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.304 1.648 0.696 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.583 2.316 0.545 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.301 1.340 -0.648 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.586 2.012 -0.800 1.00 0.54 C ATOM 485 CZ PHE A 812 2.444 1.521 -1.398 1.00 0.46 C ATOM 0 H PHE A 812 0.540 0.987 3.178 1.00 0.41 H new ATOM 0 HA PHE A 812 3.351 0.543 3.250 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.543 2.987 3.034 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.290 3.119 2.992 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.406 1.505 1.279 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.481 2.697 1.008 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.404 0.957 -1.113 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.482 2.158 -1.385 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.445 1.279 -2.451 1.00 0.46 H new ATOM 495 N ARG A 813 3.087 0.556 5.894 1.00 0.61 N ATOM 496 CA ARG A 813 3.536 0.691 7.269 1.00 0.70 C ATOM 497 C ARG A 813 5.052 0.790 7.334 1.00 0.61 C ATOM 498 O ARG A 813 5.660 0.611 8.388 1.00 1.07 O ATOM 499 CB ARG A 813 3.021 -0.484 8.100 1.00 0.98 C ATOM 500 CG ARG A 813 1.508 -0.472 8.226 1.00 1.09 C ATOM 501 CD ARG A 813 0.998 -1.503 9.214 1.00 1.43 C ATOM 502 NE ARG A 813 -0.433 -1.333 9.477 1.00 2.25 N ATOM 503 CZ ARG A 813 -0.975 -1.352 10.694 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.205 -1.477 11.770 1.00 3.30 N ATOM 505 NH2 ARG A 813 -2.287 -1.204 10.836 1.00 4.06 N ATOM 0 H ARG A 813 2.865 -0.404 5.631 1.00 0.61 H new ATOM 0 HA ARG A 813 3.130 1.613 7.686 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.339 -1.420 7.641 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.468 -0.449 9.094 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.181 0.519 8.539 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.064 -0.660 7.248 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.181 -2.504 8.824 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.553 -1.419 10.148 1.00 1.43 H new ATOM 0 HE ARG A 813 -1.053 -1.191 8.679 1.00 2.25 H new ATOM 0 HH11 ARG A 813 0.806 -1.559 11.667 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -0.625 -1.491 12.699 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -2.878 -1.076 10.014 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -2.704 -1.218 11.767 1.00 4.06 H new ATOM 519 N GLY A 814 5.647 1.095 6.193 1.00 1.42 N ATOM 520 CA GLY A 814 7.014 1.554 6.167 1.00 1.49 C ATOM 521 C GLY A 814 7.040 3.066 6.245 1.00 1.28 C ATOM 522 O GLY A 814 7.855 3.720 5.596 1.00 2.06 O ATOM 0 H GLY A 814 5.201 1.031 5.278 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.568 1.126 7.002 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.505 1.218 5.254 1.00 1.49 H new ATOM 526 N SER A 815 6.102 3.608 7.028 1.00 0.54 N ATOM 527 CA SER A 815 5.921 5.049 7.187 1.00 0.73 C ATOM 528 C SER A 815 5.618 5.738 5.854 1.00 0.74 C ATOM 529 O SER A 815 6.126 6.826 5.574 1.00 1.58 O ATOM 530 CB SER A 815 7.136 5.684 7.870 1.00 1.16 C ATOM 531 OG SER A 815 7.413 5.038 9.101 1.00 1.93 O ATOM 0 H SER A 815 5.443 3.052 7.573 1.00 0.54 H new ATOM 0 HA SER A 815 5.054 5.196 7.831 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.004 5.617 7.215 1.00 1.16 H new ATOM 0 HB3 SER A 815 6.949 6.744 8.044 1.00 1.16 H new ATOM 0 HG SER A 815 8.193 5.456 9.522 1.00 1.93 H new ATOM 537 N LYS A 816 4.755 5.096 5.057 1.00 0.63 N ATOM 538 CA LYS A 816 4.218 5.686 3.826 1.00 0.54 C ATOM 539 C LYS A 816 5.340 6.175 2.918 1.00 0.54 C ATOM 540 O LYS A 816 5.391 7.340 2.527 1.00 0.77 O ATOM 541 CB LYS A 816 3.263 6.841 4.144 1.00 0.68 C ATOM 542 CG LYS A 816 1.874 6.415 4.610 1.00 0.87 C ATOM 543 CD LYS A 816 1.917 5.576 5.877 1.00 1.16 C ATOM 544 CE LYS A 816 0.526 5.363 6.453 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.064 6.632 6.956 1.00 1.66 N ATOM 0 H LYS A 816 4.410 4.155 5.247 1.00 0.63 H new ATOM 0 HA LYS A 816 3.663 4.907 3.304 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.714 7.464 4.916 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.158 7.462 3.254 1.00 0.68 H new ATOM 0 HG2 LYS A 816 1.265 7.302 4.786 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.387 5.846 3.818 1.00 0.87 H new ATOM 0 HD2 LYS A 816 2.373 4.610 5.660 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.547 6.067 6.618 1.00 1.16 H new ATOM 0 HE2 LYS A 816 -0.123 4.939 5.687 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.576 4.638 7.266 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.851 6.417 7.601 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.662 7.175 7.465 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.416 7.193 6.154 1.00 1.66 H new ATOM 559 N ARG A 817 6.228 5.263 2.593 1.00 0.44 N ATOM 560 CA ARG A 817 7.373 5.535 1.742 1.00 0.44 C ATOM 561 C ARG A 817 7.606 4.314 0.889 1.00 0.33 C ATOM 562 O ARG A 817 7.843 4.398 -0.320 1.00 0.34 O ATOM 563 CB ARG A 817 8.615 5.820 2.592 1.00 0.52 C ATOM 564 CG ARG A 817 8.702 7.246 3.104 1.00 0.74 C ATOM 565 CD ARG A 817 9.152 8.200 2.010 1.00 1.10 C ATOM 566 NE ARG A 817 10.514 7.907 1.559 1.00 1.63 N ATOM 567 CZ ARG A 817 10.896 7.918 0.282 1.00 2.30 C ATOM 568 NH1 ARG A 817 10.027 8.208 -0.675 1.00 2.59 N ATOM 569 NH2 ARG A 817 12.152 7.641 -0.045 1.00 3.20 N ATOM 0 H ARG A 817 6.178 4.296 2.915 1.00 0.44 H new ATOM 0 HA ARG A 817 7.182 6.410 1.121 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.624 5.139 3.443 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.504 5.603 2.001 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.729 7.558 3.484 1.00 0.74 H new ATOM 0 HG3 ARG A 817 9.400 7.292 3.940 1.00 0.74 H new ATOM 0 HD2 ARG A 817 8.467 8.133 1.165 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.104 9.225 2.379 1.00 1.10 H new ATOM 0 HE ARG A 817 11.214 7.680 2.266 1.00 1.63 H new ATOM 0 HH11 ARG A 817 9.059 8.425 -0.437 1.00 2.59 H new ATOM 0 HH12 ARG A 817 10.326 8.215 -1.650 1.00 2.59 H new ATOM 0 HH21 ARG A 817 12.831 7.418 0.683 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.438 7.651 -1.024 1.00 3.20 H new ATOM 583 N PHE A 818 7.489 3.172 1.538 1.00 0.28 N ATOM 584 CA PHE A 818 7.588 1.896 0.890 1.00 0.27 C ATOM 585 C PHE A 818 6.463 1.022 1.387 1.00 0.33 C ATOM 586 O PHE A 818 5.854 1.325 2.417 1.00 0.52 O ATOM 587 CB PHE A 818 8.944 1.258 1.200 1.00 0.25 C ATOM 588 CG PHE A 818 10.090 2.128 0.774 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.493 2.168 -0.552 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.786 2.878 1.708 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.564 2.945 -0.937 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.862 3.654 1.328 1.00 0.44 C ATOM 593 CZ PHE A 818 12.163 3.788 -0.028 1.00 0.40 C ATOM 0 H PHE A 818 7.321 3.113 2.542 1.00 0.28 H new ATOM 0 HA PHE A 818 7.509 2.013 -0.191 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.016 1.063 2.270 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.014 0.294 0.695 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.963 1.585 -1.290 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.483 2.855 2.744 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.933 2.893 -1.951 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.465 4.153 2.072 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.858 4.545 -0.361 1.00 0.40 H new ATOM 603 N CYS A 819 6.166 -0.023 0.648 1.00 0.27 N ATOM 604 CA CYS A 819 5.231 -1.036 1.090 1.00 0.31 C ATOM 605 C CYS A 819 5.854 -1.797 2.280 1.00 0.50 C ATOM 606 O CYS A 819 6.734 -1.255 2.950 1.00 1.36 O ATOM 607 CB CYS A 819 4.803 -1.907 -0.103 1.00 0.45 C ATOM 608 SG CYS A 819 6.048 -2.025 -1.414 1.00 0.47 S ATOM 0 H CYS A 819 6.564 -0.196 -0.275 1.00 0.27 H new ATOM 0 HA CYS A 819 4.303 -0.603 1.463 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.573 -2.910 0.257 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.884 -1.501 -0.525 1.00 0.45 H new ATOM 0 HG CYS A 819 6.779 -3.083 -1.224 1.00 0.47 H new ATOM 613 N SER A 820 5.399 -3.007 2.568 1.00 0.53 N ATOM 614 CA SER A 820 5.634 -3.628 3.868 1.00 0.40 C ATOM 615 C SER A 820 7.129 -3.977 4.104 1.00 0.43 C ATOM 616 O SER A 820 8.025 -3.356 3.523 1.00 0.53 O ATOM 617 CB SER A 820 4.715 -4.848 3.968 1.00 0.61 C ATOM 618 OG SER A 820 4.830 -5.671 2.815 1.00 1.18 O ATOM 0 H SER A 820 4.863 -3.582 1.918 1.00 0.53 H new ATOM 0 HA SER A 820 5.396 -2.923 4.664 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.967 -5.425 4.857 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.682 -4.520 4.083 1.00 0.61 H new ATOM 0 HG SER A 820 4.234 -6.444 2.904 1.00 1.18 H new ATOM 624 N MET A 821 7.411 -4.997 4.907 1.00 0.44 N ATOM 625 CA MET A 821 8.730 -5.126 5.530 1.00 0.45 C ATOM 626 C MET A 821 9.814 -5.476 4.525 1.00 0.37 C ATOM 627 O MET A 821 10.861 -4.831 4.501 1.00 0.33 O ATOM 628 CB MET A 821 8.694 -6.197 6.621 1.00 0.61 C ATOM 629 CG MET A 821 7.993 -5.759 7.900 1.00 0.98 C ATOM 630 SD MET A 821 9.049 -4.820 9.037 1.00 1.57 S ATOM 631 CE MET A 821 9.252 -3.251 8.186 1.00 2.10 C ATOM 0 H MET A 821 6.754 -5.741 5.142 1.00 0.44 H new ATOM 0 HA MET A 821 8.973 -4.155 5.961 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.193 -7.082 6.230 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.716 -6.490 6.862 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.128 -5.150 7.638 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.616 -6.642 8.416 1.00 0.98 H new ATOM 0 HE1 MET A 821 9.402 -2.457 8.918 1.00 2.10 H new ATOM 0 HE2 MET A 821 10.118 -3.304 7.526 1.00 2.10 H new ATOM 0 HE3 MET A 821 8.360 -3.038 7.597 1.00 2.10 H new ATOM 641 N THR A 822 9.553 -6.480 3.703 1.00 0.41 N ATOM 642 CA THR A 822 10.461 -6.873 2.628 1.00 0.41 C ATOM 643 C THR A 822 10.973 -5.663 1.840 1.00 0.35 C ATOM 644 O THR A 822 12.178 -5.508 1.634 1.00 0.37 O ATOM 645 CB THR A 822 9.736 -7.817 1.652 1.00 0.53 C ATOM 646 OG1 THR A 822 9.022 -8.820 2.391 1.00 0.73 O ATOM 647 CG2 THR A 822 10.722 -8.487 0.709 1.00 0.77 C ATOM 0 H THR A 822 8.707 -7.047 3.759 1.00 0.41 H new ATOM 0 HA THR A 822 11.312 -7.373 3.091 1.00 0.41 H new ATOM 0 HB THR A 822 9.037 -7.227 1.059 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.560 -9.419 1.768 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.184 -9.149 0.030 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.249 -7.726 0.133 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.441 -9.067 1.287 1.00 0.77 H new ATOM 655 N CYS A 823 10.060 -4.816 1.406 1.00 0.33 N ATOM 656 CA CYS A 823 10.413 -3.672 0.583 1.00 0.30 C ATOM 657 C CYS A 823 11.145 -2.579 1.361 1.00 0.25 C ATOM 658 O CYS A 823 12.232 -2.151 0.954 1.00 0.30 O ATOM 659 CB CYS A 823 9.167 -3.133 -0.087 1.00 0.31 C ATOM 660 SG CYS A 823 8.480 -4.278 -1.309 1.00 0.62 S ATOM 0 H CYS A 823 9.064 -4.898 1.610 1.00 0.33 H new ATOM 0 HA CYS A 823 11.117 -4.012 -0.176 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.413 -2.923 0.672 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.402 -2.186 -0.574 1.00 0.31 H new ATOM 0 HG CYS A 823 8.277 -3.648 -2.428 1.00 0.62 H new ATOM 665 N ALA A 824 10.558 -2.128 2.469 1.00 0.21 N ATOM 666 CA ALA A 824 11.162 -1.076 3.273 1.00 0.23 C ATOM 667 C ALA A 824 12.572 -1.455 3.722 1.00 0.26 C ATOM 668 O ALA A 824 13.509 -0.671 3.568 1.00 0.32 O ATOM 669 CB ALA A 824 10.292 -0.782 4.482 1.00 0.26 C ATOM 0 H ALA A 824 9.668 -2.476 2.826 1.00 0.21 H new ATOM 0 HA ALA A 824 11.237 -0.182 2.654 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.752 0.006 5.078 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.306 -0.458 4.150 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.193 -1.683 5.087 1.00 0.26 H new ATOM 675 N LYS A 825 12.729 -2.677 4.244 1.00 0.26 N ATOM 676 CA LYS A 825 14.013 -3.113 4.784 1.00 0.38 C ATOM 677 C LYS A 825 15.073 -3.177 3.694 1.00 0.41 C ATOM 678 O LYS A 825 16.252 -2.954 3.956 1.00 0.49 O ATOM 679 CB LYS A 825 13.902 -4.491 5.460 1.00 0.49 C ATOM 680 CG LYS A 825 13.824 -5.663 4.491 1.00 1.13 C ATOM 681 CD LYS A 825 13.780 -6.999 5.220 1.00 1.92 C ATOM 682 CE LYS A 825 15.052 -7.262 6.024 1.00 2.14 C ATOM 683 NZ LYS A 825 16.250 -7.420 5.155 1.00 2.60 N ATOM 0 H LYS A 825 11.986 -3.374 4.302 1.00 0.26 H new ATOM 0 HA LYS A 825 14.308 -2.376 5.531 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.763 -4.632 6.113 1.00 0.49 H new ATOM 0 HB3 LYS A 825 13.016 -4.500 6.095 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.936 -5.560 3.867 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.686 -5.641 3.824 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.920 -7.017 5.889 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.638 -7.801 4.496 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.216 -6.438 6.719 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.920 -8.163 6.623 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 17.063 -7.713 5.734 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 16.061 -8.143 4.432 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 16.464 -6.514 4.691 1.00 2.60 H new ATOM 697 N ARG A 826 14.658 -3.494 2.468 1.00 0.39 N ATOM 698 CA ARG A 826 15.614 -3.693 1.387 1.00 0.51 C ATOM 699 C ARG A 826 16.201 -2.357 0.946 1.00 0.52 C ATOM 700 O ARG A 826 17.292 -2.294 0.382 1.00 0.65 O ATOM 701 CB ARG A 826 14.945 -4.413 0.214 1.00 0.61 C ATOM 702 CG ARG A 826 15.895 -4.818 -0.902 1.00 0.77 C ATOM 703 CD ARG A 826 15.184 -5.678 -1.934 1.00 1.19 C ATOM 704 NE ARG A 826 16.042 -6.028 -3.064 1.00 1.87 N ATOM 705 CZ ARG A 826 15.750 -6.981 -3.949 1.00 2.68 C ATOM 706 NH1 ARG A 826 14.652 -7.713 -3.802 1.00 3.04 N ATOM 707 NH2 ARG A 826 16.566 -7.211 -4.969 1.00 3.53 N ATOM 0 H ARG A 826 13.680 -3.616 2.204 1.00 0.39 H new ATOM 0 HA ARG A 826 16.430 -4.318 1.749 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.445 -5.305 0.590 1.00 0.61 H new ATOM 0 HB3 ARG A 826 14.173 -3.765 -0.201 1.00 0.61 H new ATOM 0 HG2 ARG A 826 16.300 -3.927 -1.382 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.739 -5.367 -0.485 1.00 0.77 H new ATOM 0 HD2 ARG A 826 14.828 -6.591 -1.457 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.306 -5.147 -2.301 1.00 1.19 H new ATOM 0 HE ARG A 826 16.915 -5.513 -3.182 1.00 1.87 H new ATOM 0 HH11 ARG A 826 14.030 -7.547 -3.011 1.00 3.04 H new ATOM 0 HH12 ARG A 826 14.430 -8.442 -4.480 1.00 3.04 H new ATOM 0 HH21 ARG A 826 17.417 -6.659 -5.076 1.00 3.53 H new ATOM 0 HH22 ARG A 826 16.343 -7.940 -5.646 1.00 3.53 H new ATOM 721 N TYR A 827 15.464 -1.289 1.218 1.00 0.40 N ATOM 722 CA TYR A 827 15.950 0.052 0.933 1.00 0.45 C ATOM 723 C TYR A 827 16.802 0.542 2.108 1.00 0.77 C ATOM 724 O TYR A 827 17.525 1.530 1.993 1.00 1.15 O ATOM 725 CB TYR A 827 14.780 0.998 0.645 1.00 0.43 C ATOM 726 CG TYR A 827 15.185 2.390 0.204 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.515 2.651 -1.121 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.250 3.436 1.114 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.903 3.914 -1.523 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.633 4.703 0.719 1.00 1.13 C ATOM 731 CZ TYR A 827 15.899 4.950 -0.612 1.00 1.21 C ATOM 732 OH TYR A 827 16.347 6.197 -0.997 1.00 1.49 O ATOM 0 H TYR A 827 14.533 -1.325 1.633 1.00 0.40 H new ATOM 0 HA TYR A 827 16.574 0.034 0.040 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.154 0.554 -0.129 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.167 1.080 1.543 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.467 1.853 -1.848 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.997 3.256 2.148 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.208 4.090 -2.544 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.724 5.495 1.447 1.00 1.13 H new ATOM 0 HH TYR A 827 16.279 6.817 -0.241 1.00 1.49 H new