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 -164:sc= 1.52 USER MOD Set 1.2: A 803 CYS SG : rot -17:sc= 0.749 USER MOD Set 1.3: A 819 CYS SG : rot -38:sc= -2.06! USER MOD Set 1.4: A 823 CYS SG : rot 170:sc= 1.23 USER MOD Single : A 796 ASN : amide:sc= 0.619 K(o=0.62,f=-0.34) USER MOD Single : A 799 LYS NZ :NH3+ -175:sc= 1.15 (180deg=0.893) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0159) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= -2.11 X(o=-2.1,f=-1.8!) USER MOD Single : A 815 SER OG : rot 131:sc= 0.842 USER MOD Single : A 816 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0781) USER MOD Single : A 820 SER OG : rot -64:sc= 1.12 USER MOD Single : A 821 MET CE :methyl 136:sc= -0.426 (180deg=-2.36!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.00946 USER MOD Single : A 825 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.405 4.074 -1.364 1.00 0.66 N ATOM 230 CA ASN A 796 -6.501 5.203 -1.513 1.00 0.56 C ATOM 231 C ASN A 796 -5.070 4.698 -1.640 1.00 0.43 C ATOM 232 O ASN A 796 -4.378 4.450 -0.649 1.00 0.44 O ATOM 233 CB ASN A 796 -6.665 6.200 -0.348 1.00 0.75 C ATOM 234 CG ASN A 796 -6.845 5.555 1.026 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.633 6.032 1.839 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.103 4.499 1.316 1.00 1.01 N ATOM 0 HA ASN A 796 -6.750 5.746 -2.425 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.790 6.849 -0.317 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.527 6.836 -0.551 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.177 4.060 2.234 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.457 4.124 0.622 1.00 1.01 H new ATOM 243 N LEU A 797 -4.646 4.497 -2.875 1.00 0.40 N ATOM 244 CA LEU A 797 -3.391 3.845 -3.154 1.00 0.32 C ATOM 245 C LEU A 797 -2.268 4.850 -3.360 1.00 0.30 C ATOM 246 O LEU A 797 -2.485 5.992 -3.771 1.00 0.38 O ATOM 247 CB LEU A 797 -3.527 2.980 -4.406 1.00 0.38 C ATOM 248 CG LEU A 797 -4.768 2.084 -4.461 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.869 1.405 -5.818 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.739 1.046 -3.354 1.00 0.45 C ATOM 0 H LEU A 797 -5.164 4.782 -3.706 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.141 3.226 -2.292 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.534 3.634 -5.278 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.642 2.349 -4.488 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.647 2.712 -4.315 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.756 0.771 -5.843 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.942 2.162 -6.599 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -3.982 0.794 -5.986 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.631 0.423 -3.416 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.852 0.422 -3.464 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.712 1.547 -2.386 1.00 0.45 H new ATOM 262 N LEU A 798 -1.082 4.381 -3.054 1.00 0.23 N ATOM 263 CA LEU A 798 0.176 5.048 -3.360 1.00 0.23 C ATOM 264 C LEU A 798 1.157 3.927 -3.591 1.00 0.21 C ATOM 265 O LEU A 798 0.756 2.764 -3.476 1.00 0.43 O ATOM 266 CB LEU A 798 0.643 5.983 -2.229 1.00 0.31 C ATOM 267 CG LEU A 798 1.298 5.307 -1.019 1.00 0.39 C ATOM 268 CD1 LEU A 798 1.698 6.344 0.016 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.367 4.282 -0.413 1.00 1.31 C ATOM 0 H LEU A 798 -0.954 3.494 -2.568 1.00 0.23 H new ATOM 0 HA LEU A 798 0.077 5.700 -4.228 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.351 6.699 -2.647 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.217 6.553 -1.879 1.00 0.31 H new ATOM 0 HG LEU A 798 2.198 4.793 -1.357 1.00 0.39 H new ATOM 0 HD11 LEU A 798 2.161 5.847 0.868 1.00 1.30 H new ATOM 0 HD12 LEU A 798 2.407 7.044 -0.426 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.813 6.886 0.349 1.00 1.30 H new ATOM 0 HD21 LEU A 798 0.850 3.813 0.444 1.00 1.31 H new ATOM 0 HD22 LEU A 798 -0.552 4.771 -0.089 1.00 1.31 H new ATOM 0 HD23 LEU A 798 0.130 3.521 -1.157 1.00 1.31 H new ATOM 281 N LYS A 799 2.410 4.191 -3.907 1.00 0.27 N ATOM 282 CA LYS A 799 3.229 3.059 -4.265 1.00 0.25 C ATOM 283 C LYS A 799 4.693 3.173 -3.882 1.00 0.23 C ATOM 284 O LYS A 799 5.298 4.246 -3.859 1.00 0.28 O ATOM 285 CB LYS A 799 3.073 2.752 -5.755 1.00 0.27 C ATOM 286 CG LYS A 799 3.936 3.600 -6.688 1.00 0.32 C ATOM 287 CD LYS A 799 3.586 5.081 -6.633 1.00 1.11 C ATOM 288 CE LYS A 799 4.398 5.887 -7.633 1.00 1.03 C ATOM 289 NZ LYS A 799 5.863 5.734 -7.428 1.00 1.78 N ATOM 0 H LYS A 799 2.855 5.109 -3.924 1.00 0.27 H new ATOM 0 HA LYS A 799 2.857 2.227 -3.667 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.312 1.701 -5.920 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.027 2.888 -6.030 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.985 3.469 -6.423 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.818 3.241 -7.711 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.523 5.212 -6.837 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.766 5.461 -5.627 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.140 5.572 -8.644 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.130 6.940 -7.550 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 6.372 6.367 -8.077 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 6.104 5.979 -6.446 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 6.139 4.749 -7.617 1.00 1.78 H new ATOM 303 N CYS A 800 5.198 1.995 -3.557 1.00 0.21 N ATOM 304 CA CYS A 800 6.581 1.714 -3.235 1.00 0.23 C ATOM 305 C CYS A 800 7.559 2.433 -4.156 1.00 0.21 C ATOM 306 O CYS A 800 7.745 2.031 -5.297 1.00 0.25 O ATOM 307 CB CYS A 800 6.708 0.210 -3.419 1.00 0.30 C ATOM 308 SG CYS A 800 8.088 -0.626 -2.626 1.00 0.28 S ATOM 0 H CYS A 800 4.614 1.160 -3.509 1.00 0.21 H new ATOM 0 HA CYS A 800 6.825 2.057 -2.229 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.788 -0.249 -3.058 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.766 0.009 -4.489 1.00 0.30 H new ATOM 0 HG CYS A 800 8.235 -1.809 -3.145 1.00 0.28 H new ATOM 313 N GLU A 801 8.175 3.489 -3.651 1.00 0.22 N ATOM 314 CA GLU A 801 9.219 4.218 -4.369 1.00 0.27 C ATOM 315 C GLU A 801 10.453 3.358 -4.678 1.00 0.27 C ATOM 316 O GLU A 801 11.465 3.870 -5.154 1.00 0.36 O ATOM 317 CB GLU A 801 9.637 5.436 -3.546 1.00 0.42 C ATOM 318 CG GLU A 801 8.557 6.499 -3.444 1.00 1.31 C ATOM 319 CD GLU A 801 8.280 7.158 -4.777 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.048 8.067 -5.161 1.00 2.31 O ATOM 321 OE2 GLU A 801 7.309 6.762 -5.458 1.00 2.42 O ATOM 0 H GLU A 801 7.967 3.870 -2.728 1.00 0.22 H new ATOM 0 HA GLU A 801 8.799 4.521 -5.328 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.910 5.110 -2.542 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.529 5.877 -3.992 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.640 6.048 -3.065 1.00 1.31 H new ATOM 0 HG3 GLU A 801 8.862 7.257 -2.722 1.00 1.31 H new ATOM 328 N TYR A 802 10.378 2.061 -4.413 1.00 0.24 N ATOM 329 CA TYR A 802 11.477 1.163 -4.731 1.00 0.28 C ATOM 330 C TYR A 802 11.127 0.316 -5.958 1.00 0.28 C ATOM 331 O TYR A 802 11.932 0.192 -6.879 1.00 0.51 O ATOM 332 CB TYR A 802 11.802 0.272 -3.525 1.00 0.31 C ATOM 333 CG TYR A 802 13.168 -0.385 -3.565 1.00 0.42 C ATOM 334 CD1 TYR A 802 13.372 -1.550 -4.296 1.00 0.53 C ATOM 335 CD2 TYR A 802 14.253 0.161 -2.890 1.00 0.53 C ATOM 336 CE1 TYR A 802 14.616 -2.151 -4.354 1.00 0.67 C ATOM 337 CE2 TYR A 802 15.499 -0.435 -2.941 1.00 0.67 C ATOM 338 CZ TYR A 802 15.676 -1.595 -3.602 1.00 0.72 C ATOM 339 OH TYR A 802 16.921 -2.180 -3.730 1.00 0.87 O ATOM 0 H TYR A 802 9.572 1.610 -3.981 1.00 0.24 H new ATOM 0 HA TYR A 802 12.362 1.755 -4.964 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.731 0.873 -2.618 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.043 -0.507 -3.452 1.00 0.31 H new ATOM 0 HD1 TYR A 802 12.544 -1.994 -4.828 1.00 0.53 H new ATOM 0 HD2 TYR A 802 14.120 1.066 -2.316 1.00 0.53 H new ATOM 0 HE1 TYR A 802 14.775 -3.029 -4.963 1.00 0.67 H new ATOM 0 HE2 TYR A 802 16.337 0.033 -2.447 1.00 0.67 H new ATOM 0 HH TYR A 802 17.565 -1.706 -3.163 1.00 0.87 H new ATOM 349 N CYS A 803 9.926 -0.252 -5.976 1.00 0.28 N ATOM 350 CA CYS A 803 9.514 -1.117 -7.082 1.00 0.26 C ATOM 351 C CYS A 803 8.307 -0.567 -7.855 1.00 0.22 C ATOM 352 O CYS A 803 8.139 -0.868 -9.035 1.00 0.25 O ATOM 353 CB CYS A 803 9.221 -2.519 -6.555 1.00 0.29 C ATOM 354 SG CYS A 803 8.181 -2.533 -5.075 1.00 0.29 S ATOM 0 H CYS A 803 9.224 -0.132 -5.246 1.00 0.28 H new ATOM 0 HA CYS A 803 10.341 -1.153 -7.791 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.732 -3.098 -7.338 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.164 -3.018 -6.331 1.00 0.29 H new ATOM 0 HG CYS A 803 8.182 -1.351 -4.533 1.00 0.29 H new ATOM 359 N GLY A 804 7.463 0.222 -7.201 1.00 0.22 N ATOM 360 CA GLY A 804 6.378 0.885 -7.905 1.00 0.24 C ATOM 361 C GLY A 804 5.058 0.142 -7.815 1.00 0.23 C ATOM 362 O GLY A 804 4.189 0.313 -8.671 1.00 0.27 O ATOM 0 H GLY A 804 7.509 0.415 -6.200 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.250 1.888 -7.498 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.651 0.999 -8.954 1.00 0.24 H new ATOM 366 N LYS A 805 4.903 -0.681 -6.786 1.00 0.22 N ATOM 367 CA LYS A 805 3.662 -1.424 -6.587 1.00 0.26 C ATOM 368 C LYS A 805 2.621 -0.548 -5.897 1.00 0.20 C ATOM 369 O LYS A 805 2.870 -0.033 -4.806 1.00 0.21 O ATOM 370 CB LYS A 805 3.917 -2.682 -5.754 1.00 0.39 C ATOM 371 CG LYS A 805 4.650 -3.787 -6.501 1.00 0.96 C ATOM 372 CD LYS A 805 3.702 -4.894 -6.949 1.00 1.57 C ATOM 373 CE LYS A 805 2.753 -4.440 -8.049 1.00 2.01 C ATOM 374 NZ LYS A 805 3.444 -4.272 -9.355 1.00 2.31 N ATOM 0 H LYS A 805 5.617 -0.852 -6.078 1.00 0.22 H new ATOM 0 HA LYS A 805 3.282 -1.721 -7.565 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.496 -2.409 -4.872 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.962 -3.070 -5.400 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.153 -3.365 -7.371 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.423 -4.209 -5.859 1.00 0.96 H new ATOM 0 HD2 LYS A 805 4.284 -5.744 -7.304 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.122 -5.240 -6.093 1.00 1.57 H new ATOM 0 HE2 LYS A 805 1.949 -5.169 -8.156 1.00 2.01 H new ATOM 0 HE3 LYS A 805 2.291 -3.496 -7.761 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 2.747 -4.028 -10.088 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.148 -3.510 -9.280 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 3.920 -5.160 -9.612 1.00 2.31 H new ATOM 388 N TYR A 806 1.452 -0.407 -6.513 1.00 0.18 N ATOM 389 CA TYR A 806 0.388 0.438 -5.966 1.00 0.18 C ATOM 390 C TYR A 806 -0.465 -0.365 -5.005 1.00 0.21 C ATOM 391 O TYR A 806 -0.950 -1.449 -5.337 1.00 0.26 O ATOM 392 CB TYR A 806 -0.504 1.020 -7.067 1.00 0.23 C ATOM 393 CG TYR A 806 0.161 2.075 -7.926 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.999 1.726 -8.979 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.060 3.424 -7.683 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.596 2.694 -9.766 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.534 4.395 -8.464 1.00 0.66 C ATOM 398 CZ TYR A 806 1.362 4.026 -9.502 1.00 0.72 C ATOM 399 OH TYR A 806 1.951 4.995 -10.279 1.00 0.93 O ATOM 0 H TYR A 806 1.214 -0.866 -7.392 1.00 0.18 H new ATOM 0 HA TYR A 806 0.866 1.267 -5.444 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.842 0.207 -7.710 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.392 1.452 -6.606 1.00 0.23 H new ATOM 0 HD1 TYR A 806 1.187 0.683 -9.186 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.707 3.718 -6.870 1.00 0.49 H new ATOM 0 HE1 TYR A 806 2.242 2.408 -10.583 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.351 5.440 -8.262 1.00 0.66 H new ATOM 0 HH TYR A 806 1.680 5.881 -9.958 1.00 0.93 H new ATOM 409 N ALA A 807 -0.652 0.194 -3.821 1.00 0.22 N ATOM 410 CA ALA A 807 -1.312 -0.504 -2.737 1.00 0.26 C ATOM 411 C ALA A 807 -1.857 0.493 -1.723 1.00 0.24 C ATOM 412 O ALA A 807 -1.497 1.670 -1.755 1.00 0.24 O ATOM 413 CB ALA A 807 -0.324 -1.454 -2.085 1.00 0.31 C ATOM 0 H ALA A 807 -0.351 1.140 -3.587 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.153 -1.078 -3.127 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.814 -1.983 -1.268 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.030 -2.174 -2.823 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.522 -0.888 -1.695 1.00 0.31 H new ATOM 419 N PRO A 808 -2.744 0.049 -0.815 1.00 0.25 N ATOM 420 CA PRO A 808 -3.350 0.933 0.175 1.00 0.24 C ATOM 421 C PRO A 808 -2.331 1.417 1.194 1.00 0.22 C ATOM 422 O PRO A 808 -1.576 0.622 1.759 1.00 0.24 O ATOM 423 CB PRO A 808 -4.411 0.060 0.857 1.00 0.28 C ATOM 424 CG PRO A 808 -4.547 -1.150 -0.006 1.00 0.57 C ATOM 425 CD PRO A 808 -3.216 -1.336 -0.663 1.00 0.32 C ATOM 0 HA PRO A 808 -3.763 1.832 -0.283 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.106 -0.211 1.868 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.360 0.590 0.942 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.816 -2.024 0.587 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.334 -1.014 -0.748 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.539 -1.931 -0.049 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.304 -1.843 -1.624 1.00 0.32 H new ATOM 433 N ALA A 809 -2.320 2.737 1.394 1.00 0.22 N ATOM 434 CA ALA A 809 -1.425 3.411 2.355 1.00 0.24 C ATOM 435 C ALA A 809 -1.312 2.682 3.702 1.00 0.24 C ATOM 436 O ALA A 809 -0.299 2.785 4.389 1.00 0.29 O ATOM 437 CB ALA A 809 -1.910 4.835 2.586 1.00 0.28 C ATOM 0 H ALA A 809 -2.934 3.379 0.893 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.429 3.406 1.913 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.250 5.334 3.296 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -1.905 5.379 1.641 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -2.923 4.814 2.987 1.00 0.28 H new ATOM 443 N GLU A 810 -2.363 1.960 4.061 1.00 0.23 N ATOM 444 CA GLU A 810 -2.456 1.256 5.339 1.00 0.25 C ATOM 445 C GLU A 810 -1.310 0.260 5.557 1.00 0.26 C ATOM 446 O GLU A 810 -0.800 0.138 6.675 1.00 0.34 O ATOM 447 CB GLU A 810 -3.799 0.533 5.402 1.00 0.31 C ATOM 448 CG GLU A 810 -4.119 -0.067 6.756 1.00 1.25 C ATOM 449 CD GLU A 810 -5.447 -0.782 6.751 1.00 2.13 C ATOM 450 OE1 GLU A 810 -6.486 -0.114 6.942 1.00 2.64 O ATOM 451 OE2 GLU A 810 -5.463 -2.011 6.538 1.00 2.86 O ATOM 0 H GLU A 810 -3.186 1.843 3.470 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.376 1.996 6.136 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.589 1.234 5.132 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.807 -0.260 4.655 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -3.331 -0.765 7.040 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -4.133 0.721 7.509 1.00 1.25 H new ATOM 458 N GLN A 811 -0.900 -0.441 4.504 1.00 0.30 N ATOM 459 CA GLN A 811 0.136 -1.461 4.631 1.00 0.39 C ATOM 460 C GLN A 811 1.514 -0.830 4.797 1.00 0.40 C ATOM 461 O GLN A 811 2.449 -1.485 5.266 1.00 0.54 O ATOM 462 CB GLN A 811 0.136 -2.394 3.416 1.00 0.55 C ATOM 463 CG GLN A 811 0.996 -1.925 2.258 1.00 0.79 C ATOM 464 CD GLN A 811 1.266 -3.033 1.268 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.299 -4.211 1.625 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.481 -2.666 0.024 1.00 0.80 N ATOM 0 H GLN A 811 -1.266 -0.323 3.559 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.089 -2.044 5.524 1.00 0.39 H new ATOM 0 HB2 GLN A 811 0.480 -3.379 3.731 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.889 -2.512 3.065 1.00 0.55 H new ATOM 0 HG2 GLN A 811 0.500 -1.098 1.750 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.942 -1.543 2.641 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.444 -1.679 -0.230 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.684 -3.368 -0.687 1.00 0.80 H new ATOM 475 N PHE A 812 1.643 0.428 4.386 1.00 0.41 N ATOM 476 CA PHE A 812 2.899 1.163 4.503 1.00 0.45 C ATOM 477 C PHE A 812 3.246 1.516 5.956 1.00 0.50 C ATOM 478 O PHE A 812 3.361 2.683 6.321 1.00 0.50 O ATOM 479 CB PHE A 812 2.815 2.436 3.655 1.00 0.43 C ATOM 480 CG PHE A 812 2.801 2.169 2.171 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.750 1.482 1.590 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.834 2.612 1.358 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.727 1.240 0.230 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.817 2.373 -0.002 1.00 0.54 C ATOM 485 CZ PHE A 812 2.785 1.665 -0.564 1.00 0.46 C ATOM 0 H PHE A 812 0.885 0.964 3.965 1.00 0.41 H new ATOM 0 HA PHE A 812 3.698 0.516 4.140 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.913 2.985 3.926 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.663 3.078 3.893 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.937 1.130 2.208 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.662 3.151 1.794 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.890 0.722 -0.214 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.618 2.744 -0.624 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.795 1.439 -1.620 1.00 0.46 H new ATOM 495 N ARG A 813 3.405 0.484 6.771 1.00 0.61 N ATOM 496 CA ARG A 813 3.869 0.623 8.149 1.00 0.70 C ATOM 497 C ARG A 813 5.357 0.936 8.191 1.00 0.61 C ATOM 498 O ARG A 813 5.861 1.482 9.175 1.00 1.07 O ATOM 499 CB ARG A 813 3.605 -0.666 8.929 1.00 0.98 C ATOM 500 CG ARG A 813 2.137 -0.902 9.237 1.00 1.09 C ATOM 501 CD ARG A 813 1.518 0.281 9.970 1.00 1.43 C ATOM 502 NE ARG A 813 2.293 0.671 11.150 1.00 2.25 N ATOM 503 CZ ARG A 813 1.831 1.470 12.110 1.00 3.06 C ATOM 504 NH1 ARG A 813 0.579 1.905 12.069 1.00 3.30 N ATOM 505 NH2 ARG A 813 2.618 1.813 13.123 1.00 4.06 N ATOM 0 H ARG A 813 3.216 -0.480 6.496 1.00 0.61 H new ATOM 0 HA ARG A 813 3.320 1.447 8.606 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.988 -1.511 8.357 1.00 0.98 H new ATOM 0 HB3 ARG A 813 4.163 -0.635 9.865 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.594 -1.079 8.308 1.00 1.09 H new ATOM 0 HG3 ARG A 813 2.032 -1.801 9.844 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.445 1.129 9.289 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.502 0.027 10.273 1.00 1.43 H new ATOM 0 HE ARG A 813 3.242 0.309 11.242 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.032 1.628 11.301 1.00 3.30 H new ATOM 0 HH12 ARG A 813 0.227 2.517 12.805 1.00 3.30 H new ATOM 0 HH21 ARG A 813 3.576 1.465 13.165 1.00 4.06 H new ATOM 0 HH22 ARG A 813 2.265 2.425 13.859 1.00 4.06 H new ATOM 519 N GLY A 814 6.058 0.593 7.124 1.00 1.42 N ATOM 520 CA GLY A 814 7.458 0.931 7.021 1.00 1.49 C ATOM 521 C GLY A 814 7.648 2.183 6.199 1.00 1.28 C ATOM 522 O GLY A 814 8.326 2.153 5.172 1.00 2.06 O ATOM 0 H GLY A 814 5.680 0.084 6.325 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.876 1.078 8.017 1.00 1.49 H new ATOM 0 HA3 GLY A 814 8.004 0.105 6.565 1.00 1.49 H new ATOM 526 N SER A 815 7.026 3.275 6.657 1.00 0.54 N ATOM 527 CA SER A 815 7.026 4.549 5.941 1.00 0.73 C ATOM 528 C SER A 815 6.100 4.480 4.729 1.00 0.74 C ATOM 529 O SER A 815 6.057 3.480 4.006 1.00 1.58 O ATOM 530 CB SER A 815 8.450 4.959 5.523 1.00 1.16 C ATOM 531 OG SER A 815 8.472 6.250 4.932 1.00 1.93 O ATOM 0 H SER A 815 6.509 3.297 7.536 1.00 0.54 H new ATOM 0 HA SER A 815 6.651 5.316 6.619 1.00 0.73 H new ATOM 0 HB2 SER A 815 9.103 4.947 6.396 1.00 1.16 H new ATOM 0 HB3 SER A 815 8.847 4.229 4.818 1.00 1.16 H new ATOM 0 HG SER A 815 9.177 6.788 5.348 1.00 1.93 H new ATOM 537 N LYS A 816 5.343 5.554 4.523 1.00 0.63 N ATOM 538 CA LYS A 816 4.410 5.651 3.405 1.00 0.54 C ATOM 539 C LYS A 816 5.179 5.936 2.119 1.00 0.54 C ATOM 540 O LYS A 816 4.934 6.928 1.432 1.00 0.77 O ATOM 541 CB LYS A 816 3.384 6.757 3.671 1.00 0.68 C ATOM 542 CG LYS A 816 2.652 6.599 4.996 1.00 0.87 C ATOM 543 CD LYS A 816 1.721 5.397 4.988 1.00 1.16 C ATOM 544 CE LYS A 816 1.207 5.073 6.382 1.00 1.24 C ATOM 545 NZ LYS A 816 0.521 6.232 7.008 1.00 1.66 N ATOM 0 H LYS A 816 5.359 6.378 5.124 1.00 0.63 H new ATOM 0 HA LYS A 816 3.878 4.706 3.297 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.890 7.722 3.657 1.00 0.68 H new ATOM 0 HB3 LYS A 816 2.655 6.768 2.861 1.00 0.68 H new ATOM 0 HG2 LYS A 816 3.378 6.491 5.802 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.078 7.502 5.204 1.00 0.87 H new ATOM 0 HD2 LYS A 816 0.878 5.595 4.326 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.247 4.532 4.584 1.00 1.16 H new ATOM 0 HE2 LYS A 816 0.517 4.231 6.327 1.00 1.24 H new ATOM 0 HE3 LYS A 816 2.040 4.762 7.012 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 0.056 5.927 7.887 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 1.218 6.973 7.225 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.192 6.609 6.352 1.00 1.66 H new ATOM 559 N ARG A 817 6.116 5.052 1.822 1.00 0.44 N ATOM 560 CA ARG A 817 7.045 5.187 0.711 1.00 0.44 C ATOM 561 C ARG A 817 7.397 3.812 0.158 1.00 0.33 C ATOM 562 O ARG A 817 7.685 3.675 -1.025 1.00 0.34 O ATOM 563 CB ARG A 817 8.335 5.868 1.176 1.00 0.52 C ATOM 564 CG ARG A 817 8.164 7.329 1.546 1.00 0.74 C ATOM 565 CD ARG A 817 9.494 7.973 1.886 1.00 1.10 C ATOM 566 NE ARG A 817 10.150 7.322 3.017 1.00 1.63 N ATOM 567 CZ ARG A 817 11.470 7.297 3.188 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.266 7.842 2.275 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.995 6.721 4.262 1.00 3.20 N ATOM 0 H ARG A 817 6.256 4.197 2.361 1.00 0.44 H new ATOM 0 HA ARG A 817 6.568 5.791 -0.061 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.727 5.329 2.038 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.081 5.789 0.385 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.700 7.864 0.717 1.00 0.74 H new ATOM 0 HG3 ARG A 817 7.489 7.414 2.397 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.149 7.931 1.016 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.337 9.027 2.117 1.00 1.10 H new ATOM 0 HE ARG A 817 9.565 6.861 3.714 1.00 1.63 H new ATOM 0 HH11 ARG A 817 11.866 8.279 1.445 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.278 7.824 2.404 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.387 6.295 4.961 1.00 3.20 H new ATOM 0 HH22 ARG A 817 13.007 6.704 4.389 1.00 3.20 H new ATOM 583 N PHE A 818 7.371 2.792 1.011 1.00 0.28 N ATOM 584 CA PHE A 818 7.710 1.443 0.586 1.00 0.27 C ATOM 585 C PHE A 818 6.663 0.470 1.092 1.00 0.33 C ATOM 586 O PHE A 818 6.271 0.515 2.259 1.00 0.52 O ATOM 587 CB PHE A 818 9.092 1.055 1.108 1.00 0.25 C ATOM 588 CG PHE A 818 10.170 2.008 0.680 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.670 1.977 -0.611 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.667 2.948 1.565 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.648 2.864 -1.012 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.644 3.842 1.170 1.00 0.44 C ATOM 593 CZ PHE A 818 12.135 3.797 -0.121 1.00 0.40 C ATOM 0 H PHE A 818 7.119 2.876 1.996 1.00 0.28 H new ATOM 0 HA PHE A 818 7.731 1.407 -0.503 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.064 1.012 2.197 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.339 0.054 0.756 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.290 1.249 -1.313 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.287 2.984 2.575 1.00 0.36 H new ATOM 0 HE1 PHE A 818 12.031 2.828 -2.021 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.023 4.574 1.868 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.900 4.493 -0.432 1.00 0.40 H new ATOM 603 N CYS A 819 6.196 -0.403 0.211 1.00 0.27 N ATOM 604 CA CYS A 819 5.097 -1.268 0.551 1.00 0.31 C ATOM 605 C CYS A 819 5.551 -2.389 1.482 1.00 0.50 C ATOM 606 O CYS A 819 6.268 -3.285 1.044 1.00 1.36 O ATOM 607 CB CYS A 819 4.477 -1.846 -0.726 1.00 0.45 C ATOM 608 SG CYS A 819 5.658 -2.416 -1.971 1.00 0.47 S ATOM 0 H CYS A 819 6.563 -0.524 -0.733 1.00 0.27 H new ATOM 0 HA CYS A 819 4.344 -0.682 1.078 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.833 -2.681 -0.451 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.839 -1.086 -1.176 1.00 0.45 H new ATOM 0 HG CYS A 819 6.678 -1.610 -2.003 1.00 0.47 H new ATOM 613 N SER A 820 5.213 -2.289 2.764 1.00 0.53 N ATOM 614 CA SER A 820 5.218 -3.413 3.709 1.00 0.40 C ATOM 615 C SER A 820 6.611 -3.568 4.345 1.00 0.43 C ATOM 616 O SER A 820 7.380 -2.604 4.391 1.00 0.53 O ATOM 617 CB SER A 820 4.704 -4.724 3.073 1.00 0.61 C ATOM 618 OG SER A 820 5.671 -5.358 2.250 1.00 1.18 O ATOM 0 H SER A 820 4.921 -1.409 3.189 1.00 0.53 H new ATOM 0 HA SER A 820 4.511 -3.185 4.507 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.402 -5.411 3.864 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.815 -4.509 2.480 1.00 0.61 H new ATOM 0 HG SER A 820 5.884 -4.778 1.490 1.00 1.18 H new ATOM 624 N MET A 821 6.953 -4.769 4.797 1.00 0.44 N ATOM 625 CA MET A 821 8.184 -4.981 5.562 1.00 0.45 C ATOM 626 C MET A 821 9.380 -5.200 4.640 1.00 0.37 C ATOM 627 O MET A 821 10.344 -4.438 4.676 1.00 0.33 O ATOM 628 CB MET A 821 8.027 -6.194 6.485 1.00 0.61 C ATOM 629 CG MET A 821 6.924 -6.061 7.527 1.00 0.98 C ATOM 630 SD MET A 821 7.227 -4.747 8.733 1.00 1.57 S ATOM 631 CE MET A 821 6.487 -3.326 7.928 1.00 2.10 C ATOM 0 H MET A 821 6.398 -5.612 4.649 1.00 0.44 H new ATOM 0 HA MET A 821 8.364 -4.085 6.156 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.827 -7.075 5.875 1.00 0.61 H new ATOM 0 HB3 MET A 821 8.973 -6.369 6.997 1.00 0.61 H new ATOM 0 HG2 MET A 821 5.978 -5.868 7.021 1.00 0.98 H new ATOM 0 HG3 MET A 821 6.816 -7.009 8.054 1.00 0.98 H new ATOM 0 HE1 MET A 821 5.905 -2.759 8.654 1.00 2.10 H new ATOM 0 HE2 MET A 821 7.272 -2.691 7.517 1.00 2.10 H new ATOM 0 HE3 MET A 821 5.834 -3.663 7.123 1.00 2.10 H new ATOM 641 N THR A 822 9.294 -6.240 3.818 1.00 0.41 N ATOM 642 CA THR A 822 10.321 -6.575 2.827 1.00 0.41 C ATOM 643 C THR A 822 10.813 -5.355 2.047 1.00 0.35 C ATOM 644 O THR A 822 12.017 -5.122 1.952 1.00 0.37 O ATOM 645 CB THR A 822 9.759 -7.605 1.832 1.00 0.53 C ATOM 646 OG1 THR A 822 9.193 -8.706 2.556 1.00 0.73 O ATOM 647 CG2 THR A 822 10.848 -8.111 0.895 1.00 0.77 C ATOM 0 H THR A 822 8.503 -6.884 3.818 1.00 0.41 H new ATOM 0 HA THR A 822 11.170 -6.982 3.376 1.00 0.41 H new ATOM 0 HB THR A 822 8.989 -7.122 1.230 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.833 -9.363 1.924 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.423 -8.838 0.202 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.263 -7.274 0.334 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.638 -8.584 1.478 1.00 0.77 H new ATOM 655 N CYS A 823 9.897 -4.576 1.511 1.00 0.33 N ATOM 656 CA CYS A 823 10.269 -3.435 0.693 1.00 0.30 C ATOM 657 C CYS A 823 10.910 -2.314 1.501 1.00 0.25 C ATOM 658 O CYS A 823 11.910 -1.735 1.075 1.00 0.30 O ATOM 659 CB CYS A 823 9.061 -2.945 -0.071 1.00 0.31 C ATOM 660 SG CYS A 823 8.593 -4.095 -1.383 1.00 0.62 S ATOM 0 H CYS A 823 8.892 -4.709 1.625 1.00 0.33 H new ATOM 0 HA CYS A 823 11.031 -3.765 -0.013 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.224 -2.815 0.615 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.275 -1.967 -0.503 1.00 0.31 H new ATOM 0 HG CYS A 823 7.442 -3.746 -1.876 1.00 0.62 H new ATOM 665 N ALA A 824 10.347 -2.005 2.663 1.00 0.21 N ATOM 666 CA ALA A 824 10.933 -0.990 3.523 1.00 0.23 C ATOM 667 C ALA A 824 12.328 -1.411 3.959 1.00 0.26 C ATOM 668 O ALA A 824 13.269 -0.614 3.940 1.00 0.32 O ATOM 669 CB ALA A 824 10.049 -0.736 4.723 1.00 0.26 C ATOM 0 H ALA A 824 9.497 -2.437 3.026 1.00 0.21 H new ATOM 0 HA ALA A 824 11.014 -0.060 2.960 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.504 0.027 5.355 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.070 -0.393 4.388 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.935 -1.658 5.292 1.00 0.26 H new ATOM 675 N LYS A 825 12.458 -2.679 4.336 1.00 0.26 N ATOM 676 CA LYS A 825 13.745 -3.234 4.718 1.00 0.38 C ATOM 677 C LYS A 825 14.704 -3.255 3.541 1.00 0.41 C ATOM 678 O LYS A 825 15.910 -3.166 3.713 1.00 0.49 O ATOM 679 CB LYS A 825 13.578 -4.655 5.244 1.00 0.49 C ATOM 680 CG LYS A 825 12.941 -4.732 6.618 1.00 1.13 C ATOM 681 CD LYS A 825 12.909 -6.163 7.123 1.00 1.92 C ATOM 682 CE LYS A 825 14.303 -6.774 7.150 1.00 2.14 C ATOM 683 NZ LYS A 825 14.281 -8.180 7.631 1.00 2.60 N ATOM 0 H LYS A 825 11.683 -3.341 4.384 1.00 0.26 H new ATOM 0 HA LYS A 825 14.156 -2.597 5.501 1.00 0.38 H new ATOM 0 HB2 LYS A 825 12.970 -5.223 4.540 1.00 0.49 H new ATOM 0 HB3 LYS A 825 14.556 -5.135 5.280 1.00 0.49 H new ATOM 0 HG2 LYS A 825 13.499 -4.108 7.317 1.00 1.13 H new ATOM 0 HG3 LYS A 825 11.927 -4.335 6.575 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.480 -6.187 8.125 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.260 -6.762 6.484 1.00 1.92 H new ATOM 0 HE2 LYS A 825 14.734 -6.739 6.150 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.948 -6.179 7.796 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.249 -8.561 7.635 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 13.893 -8.211 8.595 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 13.686 -8.754 7.000 1.00 2.60 H new ATOM 697 N ARG A 826 14.155 -3.396 2.340 1.00 0.39 N ATOM 698 CA ARG A 826 14.971 -3.492 1.137 1.00 0.51 C ATOM 699 C ARG A 826 15.717 -2.185 0.908 1.00 0.52 C ATOM 700 O ARG A 826 16.800 -2.161 0.326 1.00 0.65 O ATOM 701 CB ARG A 826 14.091 -3.813 -0.076 1.00 0.61 C ATOM 702 CG ARG A 826 14.869 -4.300 -1.290 1.00 0.77 C ATOM 703 CD ARG A 826 15.565 -5.621 -1.005 1.00 1.19 C ATOM 704 NE ARG A 826 16.288 -6.133 -2.168 1.00 1.87 N ATOM 705 CZ ARG A 826 16.869 -7.329 -2.214 1.00 2.68 C ATOM 706 NH1 ARG A 826 16.825 -8.131 -1.158 1.00 3.04 N ATOM 707 NH2 ARG A 826 17.504 -7.715 -3.312 1.00 3.53 N ATOM 0 H ARG A 826 13.150 -3.446 2.174 1.00 0.39 H new ATOM 0 HA ARG A 826 15.695 -4.296 1.268 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.363 -4.574 0.206 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.529 -2.921 -0.351 1.00 0.61 H new ATOM 0 HG2 ARG A 826 14.191 -4.418 -2.136 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.608 -3.551 -1.576 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.261 -5.490 -0.177 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.826 -6.357 -0.687 1.00 1.19 H new ATOM 0 HE ARG A 826 16.351 -5.538 -2.994 1.00 1.87 H new ATOM 0 HH11 ARG A 826 16.345 -7.831 -0.309 1.00 3.04 H new ATOM 0 HH12 ARG A 826 17.271 -9.048 -1.195 1.00 3.04 H new ATOM 0 HH21 ARG A 826 17.547 -7.095 -4.121 1.00 3.53 H new ATOM 0 HH22 ARG A 826 17.950 -8.632 -3.348 1.00 3.53 H new ATOM 721 N TYR A 827 15.124 -1.097 1.383 1.00 0.40 N ATOM 722 CA TYR A 827 15.750 0.211 1.293 1.00 0.45 C ATOM 723 C TYR A 827 16.620 0.466 2.531 1.00 0.77 C ATOM 724 O TYR A 827 16.811 1.604 2.961 1.00 1.15 O ATOM 725 CB TYR A 827 14.686 1.296 1.100 1.00 0.43 C ATOM 726 CG TYR A 827 15.233 2.652 0.717 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.760 2.874 -0.546 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.210 3.712 1.617 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.249 4.113 -0.904 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.699 4.953 1.266 1.00 1.13 C ATOM 731 CZ TYR A 827 16.218 5.147 0.005 1.00 1.21 C ATOM 732 OH TYR A 827 16.707 6.382 -0.352 1.00 1.49 O ATOM 0 H TYR A 827 14.209 -1.097 1.835 1.00 0.40 H new ATOM 0 HA TYR A 827 16.405 0.241 0.422 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.988 0.969 0.329 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.116 1.396 2.024 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.788 2.064 -1.260 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.803 3.561 2.606 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.654 4.271 -1.892 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.675 5.767 1.975 1.00 1.13 H new ATOM 0 HH TYR A 827 16.611 7.002 0.401 1.00 1.49 H new