USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=13 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 -165:sc= 1.86 USER MOD Set 1.2: A 803 CYS SG : rot -22:sc= 0.303 USER MOD Set 1.3: A 819 CYS SG : rot -24:sc= -2.35! USER MOD Set 1.4: A 823 CYS SG : rot -179:sc= 1.34 USER MOD Single : A 796 ASN : amide:sc= 0.34 K(o=0.34,f=-0.46) USER MOD Single : A 799 LYS NZ :NH3+ -170:sc=-0.00322 (180deg=-0.097) USER MOD Single : A 802 TYR OH : rot 180:sc= -0.0126 USER MOD Single : A 805 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= -5.71! C(o=-5.7!,f=-9.9!) USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.027) USER MOD Single : A 820 SER OG : rot -130:sc= 0.47 USER MOD Single : A 821 MET CE :methyl 157:sc= -1.34 (180deg=-2.8!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0261 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 -7.349 4.307 -1.133 1.00 0.66 N ATOM 230 CA ASN A 796 -6.331 5.340 -1.254 1.00 0.56 C ATOM 231 C ASN A 796 -4.979 4.693 -1.514 1.00 0.43 C ATOM 232 O ASN A 796 -4.292 4.246 -0.593 1.00 0.44 O ATOM 233 CB ASN A 796 -6.287 6.246 -0.005 1.00 0.75 C ATOM 234 CG ASN A 796 -6.422 5.514 1.332 1.00 0.93 C ATOM 235 OD1 ASN A 796 -6.998 6.051 2.275 1.00 1.68 O ATOM 236 ND2 ASN A 796 -5.894 4.303 1.438 1.00 1.01 N ATOM 0 HA ASN A 796 -6.586 5.981 -2.098 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.346 6.796 -0.007 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.087 6.982 -0.081 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.960 3.793 2.319 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.421 3.881 0.639 1.00 1.01 H new ATOM 243 N LEU A 797 -4.608 4.601 -2.777 1.00 0.40 N ATOM 244 CA LEU A 797 -3.419 3.882 -3.151 1.00 0.32 C ATOM 245 C LEU A 797 -2.271 4.844 -3.411 1.00 0.30 C ATOM 246 O LEU A 797 -2.468 5.998 -3.795 1.00 0.38 O ATOM 247 CB LEU A 797 -3.678 3.042 -4.401 1.00 0.38 C ATOM 248 CG LEU A 797 -4.928 2.156 -4.359 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.100 1.423 -5.682 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.857 1.164 -3.209 1.00 0.45 C ATOM 0 H LEU A 797 -5.117 5.017 -3.557 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.147 3.223 -2.327 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.759 3.712 -5.257 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.810 2.406 -4.575 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.794 2.798 -4.197 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.992 0.797 -5.638 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.205 2.148 -6.489 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.227 0.798 -5.868 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.757 0.549 -3.203 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.982 0.526 -3.332 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.782 1.705 -2.266 1.00 0.45 H new ATOM 262 N LEU A 798 -1.091 4.338 -3.182 1.00 0.23 N ATOM 263 CA LEU A 798 0.163 5.001 -3.486 1.00 0.23 C ATOM 264 C LEU A 798 1.125 3.882 -3.778 1.00 0.21 C ATOM 265 O LEU A 798 0.709 2.718 -3.738 1.00 0.43 O ATOM 266 CB LEU A 798 0.658 5.880 -2.323 1.00 0.31 C ATOM 267 CG LEU A 798 1.294 5.143 -1.141 1.00 0.39 C ATOM 268 CD1 LEU A 798 1.744 6.128 -0.076 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.326 4.132 -0.567 1.00 1.31 C ATOM 0 H LEU A 798 -0.963 3.417 -2.762 1.00 0.23 H new ATOM 0 HA LEU A 798 0.058 5.688 -4.326 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.386 6.590 -2.716 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.185 6.462 -1.950 1.00 0.31 H new ATOM 0 HG LEU A 798 2.174 4.608 -1.499 1.00 0.39 H new ATOM 0 HD11 LEU A 798 2.193 5.585 0.755 1.00 1.30 H new ATOM 0 HD12 LEU A 798 2.478 6.813 -0.501 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.884 6.694 0.283 1.00 1.30 H new ATOM 0 HD21 LEU A 798 0.793 3.617 0.272 1.00 1.31 H new ATOM 0 HD22 LEU A 798 -0.573 4.643 -0.224 1.00 1.31 H new ATOM 0 HD23 LEU A 798 0.060 3.406 -1.335 1.00 1.31 H new ATOM 281 N LYS A 799 2.378 4.153 -4.065 1.00 0.27 N ATOM 282 CA LYS A 799 3.208 3.040 -4.452 1.00 0.25 C ATOM 283 C LYS A 799 4.658 3.165 -4.028 1.00 0.23 C ATOM 284 O LYS A 799 5.258 4.239 -4.011 1.00 0.28 O ATOM 285 CB LYS A 799 3.091 2.785 -5.953 1.00 0.27 C ATOM 286 CG LYS A 799 3.892 3.732 -6.839 1.00 0.32 C ATOM 287 CD LYS A 799 3.280 5.121 -6.906 1.00 1.11 C ATOM 288 CE LYS A 799 4.053 6.021 -7.857 1.00 1.03 C ATOM 289 NZ LYS A 799 5.440 6.271 -7.384 1.00 1.78 N ATOM 0 H LYS A 799 2.822 5.071 -4.041 1.00 0.27 H new ATOM 0 HA LYS A 799 2.826 2.177 -3.906 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.412 1.764 -6.157 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.040 2.851 -6.235 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.911 3.805 -6.459 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.956 3.317 -7.845 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.243 5.048 -7.233 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.270 5.564 -5.910 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.084 5.562 -8.845 1.00 1.03 H new ATOM 0 HE3 LYS A 799 3.529 6.971 -7.963 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.875 7.017 -7.963 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 5.418 6.573 -6.389 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 5.998 5.398 -7.468 1.00 1.78 H new ATOM 303 N CYS A 800 5.159 1.996 -3.658 1.00 0.21 N ATOM 304 CA CYS A 800 6.521 1.729 -3.254 1.00 0.23 C ATOM 305 C CYS A 800 7.548 2.471 -4.111 1.00 0.21 C ATOM 306 O CYS A 800 7.773 2.122 -5.262 1.00 0.25 O ATOM 307 CB CYS A 800 6.656 0.221 -3.425 1.00 0.30 C ATOM 308 SG CYS A 800 7.952 -0.627 -2.516 1.00 0.28 S ATOM 0 H CYS A 800 4.581 1.156 -3.632 1.00 0.21 H new ATOM 0 HA CYS A 800 6.716 2.071 -2.237 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.704 -0.232 -3.147 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.807 0.019 -4.485 1.00 0.30 H new ATOM 0 HG CYS A 800 8.123 -1.817 -3.012 1.00 0.28 H new ATOM 313 N GLU A 801 8.163 3.489 -3.532 1.00 0.22 N ATOM 314 CA GLU A 801 9.234 4.257 -4.178 1.00 0.27 C ATOM 315 C GLU A 801 10.457 3.386 -4.515 1.00 0.27 C ATOM 316 O GLU A 801 11.445 3.868 -5.072 1.00 0.36 O ATOM 317 CB GLU A 801 9.640 5.410 -3.252 1.00 0.42 C ATOM 318 CG GLU A 801 10.616 6.402 -3.866 1.00 1.31 C ATOM 319 CD GLU A 801 10.949 7.535 -2.922 1.00 1.87 C ATOM 320 OE1 GLU A 801 11.629 7.289 -1.903 1.00 2.31 O ATOM 321 OE2 GLU A 801 10.515 8.676 -3.179 1.00 2.42 O ATOM 0 H GLU A 801 7.937 3.815 -2.592 1.00 0.22 H new ATOM 0 HA GLU A 801 8.856 4.644 -5.124 1.00 0.27 H new ATOM 0 HB2 GLU A 801 8.742 5.946 -2.946 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.086 4.993 -2.349 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.533 5.882 -4.144 1.00 1.31 H new ATOM 0 HG3 GLU A 801 10.189 6.809 -4.783 1.00 1.31 H new ATOM 328 N TYR A 802 10.384 2.103 -4.201 1.00 0.24 N ATOM 329 CA TYR A 802 11.474 1.192 -4.506 1.00 0.28 C ATOM 330 C TYR A 802 11.136 0.338 -5.734 1.00 0.28 C ATOM 331 O TYR A 802 11.948 0.213 -6.651 1.00 0.51 O ATOM 332 CB TYR A 802 11.797 0.310 -3.292 1.00 0.31 C ATOM 333 CG TYR A 802 12.979 -0.612 -3.491 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.270 -0.205 -3.173 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.803 -1.891 -4.001 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.347 -1.047 -3.356 1.00 0.67 C ATOM 337 CE2 TYR A 802 13.876 -2.739 -4.187 1.00 0.67 C ATOM 338 CZ TYR A 802 15.155 -2.299 -3.849 1.00 0.72 C ATOM 339 OH TYR A 802 16.216 -3.151 -4.044 1.00 0.87 O ATOM 0 H TYR A 802 9.585 1.671 -3.737 1.00 0.24 H new ATOM 0 HA TYR A 802 12.361 1.781 -4.739 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.992 0.952 -2.433 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.920 -0.290 -3.049 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.432 0.786 -2.776 1.00 0.53 H new ATOM 0 HD2 TYR A 802 11.809 -2.228 -4.257 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.343 -0.711 -3.108 1.00 0.67 H new ATOM 0 HE2 TYR A 802 13.727 -3.730 -4.589 1.00 0.67 H new ATOM 0 HH TYR A 802 15.890 -4.003 -4.401 1.00 0.87 H new ATOM 349 N CYS A 803 9.944 -0.250 -5.755 1.00 0.28 N ATOM 350 CA CYS A 803 9.545 -1.112 -6.871 1.00 0.26 C ATOM 351 C CYS A 803 8.360 -0.547 -7.659 1.00 0.22 C ATOM 352 O CYS A 803 8.242 -0.799 -8.858 1.00 0.25 O ATOM 353 CB CYS A 803 9.234 -2.514 -6.355 1.00 0.29 C ATOM 354 SG CYS A 803 8.104 -2.530 -4.943 1.00 0.29 S ATOM 0 H CYS A 803 9.242 -0.150 -5.022 1.00 0.28 H new ATOM 0 HA CYS A 803 10.383 -1.158 -7.566 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.800 -3.102 -7.164 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.166 -3.002 -6.070 1.00 0.29 H new ATOM 0 HG CYS A 803 8.140 -1.376 -4.346 1.00 0.29 H new ATOM 359 N GLY A 804 7.488 0.199 -7.003 1.00 0.22 N ATOM 360 CA GLY A 804 6.434 0.907 -7.714 1.00 0.24 C ATOM 361 C GLY A 804 5.102 0.187 -7.705 1.00 0.23 C ATOM 362 O GLY A 804 4.254 0.449 -8.557 1.00 0.27 O ATOM 0 H GLY A 804 7.486 0.330 -5.992 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.307 1.893 -7.268 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.746 1.062 -8.747 1.00 0.24 H new ATOM 366 N LYS A 805 4.898 -0.712 -6.747 1.00 0.22 N ATOM 367 CA LYS A 805 3.639 -1.444 -6.669 1.00 0.26 C ATOM 368 C LYS A 805 2.582 -0.601 -5.974 1.00 0.20 C ATOM 369 O LYS A 805 2.829 -0.048 -4.900 1.00 0.21 O ATOM 370 CB LYS A 805 3.816 -2.785 -5.946 1.00 0.39 C ATOM 371 CG LYS A 805 4.739 -3.742 -6.686 1.00 0.96 C ATOM 372 CD LYS A 805 4.186 -4.082 -8.067 1.00 1.57 C ATOM 373 CE LYS A 805 3.045 -5.083 -7.993 1.00 2.01 C ATOM 374 NZ LYS A 805 3.547 -6.470 -7.831 1.00 2.31 N ATOM 0 H LYS A 805 5.577 -0.949 -6.024 1.00 0.22 H new ATOM 0 HA LYS A 805 3.310 -1.656 -7.686 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.215 -2.604 -4.948 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.841 -3.255 -5.819 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.727 -3.294 -6.787 1.00 0.96 H new ATOM 0 HG3 LYS A 805 4.862 -4.656 -6.105 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.838 -3.170 -8.552 1.00 1.57 H new ATOM 0 HD3 LYS A 805 4.985 -4.488 -8.687 1.00 1.57 H new ATOM 0 HE2 LYS A 805 2.393 -4.831 -7.157 1.00 2.01 H new ATOM 0 HE3 LYS A 805 2.442 -5.017 -8.899 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 2.742 -7.127 -7.784 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.150 -6.718 -8.642 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.101 -6.538 -6.954 1.00 2.31 H new ATOM 388 N TYR A 806 1.409 -0.520 -6.585 1.00 0.18 N ATOM 389 CA TYR A 806 0.313 0.290 -6.066 1.00 0.18 C ATOM 390 C TYR A 806 -0.460 -0.501 -5.029 1.00 0.21 C ATOM 391 O TYR A 806 -0.836 -1.654 -5.261 1.00 0.26 O ATOM 392 CB TYR A 806 -0.635 0.710 -7.190 1.00 0.23 C ATOM 393 CG TYR A 806 0.040 1.433 -8.330 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.185 2.814 -8.317 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.519 0.731 -9.425 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.791 3.474 -9.366 1.00 0.66 C ATOM 397 CE2 TYR A 806 1.123 1.383 -10.477 1.00 0.69 C ATOM 398 CZ TYR A 806 1.256 2.753 -10.444 1.00 0.72 C ATOM 399 OH TYR A 806 1.850 3.402 -11.499 1.00 0.93 O ATOM 0 H TYR A 806 1.189 -1.011 -7.451 1.00 0.18 H new ATOM 0 HA TYR A 806 0.735 1.186 -5.612 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.133 -0.177 -7.581 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.411 1.353 -6.775 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.182 3.380 -7.473 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.417 -0.344 -9.454 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.900 4.548 -9.342 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.491 0.822 -11.324 1.00 0.69 H new ATOM 0 HH TYR A 806 2.122 2.747 -12.175 1.00 0.93 H new ATOM 409 N ALA A 807 -0.693 0.131 -3.893 1.00 0.22 N ATOM 410 CA ALA A 807 -1.262 -0.547 -2.751 1.00 0.26 C ATOM 411 C ALA A 807 -1.820 0.470 -1.758 1.00 0.24 C ATOM 412 O ALA A 807 -1.520 1.660 -1.860 1.00 0.24 O ATOM 413 CB ALA A 807 -0.185 -1.426 -2.124 1.00 0.31 C ATOM 0 H ALA A 807 -0.494 1.120 -3.740 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.094 -1.180 -3.058 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.598 -1.946 -1.259 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.160 -2.156 -2.856 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.653 -0.805 -1.808 1.00 0.31 H new ATOM 419 N PRO A 808 -2.645 0.029 -0.793 1.00 0.25 N ATOM 420 CA PRO A 808 -3.282 0.925 0.172 1.00 0.24 C ATOM 421 C PRO A 808 -2.279 1.474 1.169 1.00 0.22 C ATOM 422 O PRO A 808 -1.426 0.752 1.670 1.00 0.24 O ATOM 423 CB PRO A 808 -4.299 0.025 0.893 1.00 0.28 C ATOM 424 CG PRO A 808 -4.376 -1.217 0.074 1.00 0.57 C ATOM 425 CD PRO A 808 -3.015 -1.369 -0.527 1.00 0.32 C ATOM 0 HA PRO A 808 -3.733 1.792 -0.311 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -3.977 -0.195 1.911 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.272 0.510 0.964 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.635 -2.079 0.688 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.141 -1.134 -0.698 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.318 -1.853 0.157 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.035 -1.967 -1.438 1.00 0.32 H new ATOM 433 N ALA A 809 -2.375 2.771 1.417 1.00 0.22 N ATOM 434 CA ALA A 809 -1.537 3.458 2.415 1.00 0.24 C ATOM 435 C ALA A 809 -1.427 2.688 3.743 1.00 0.24 C ATOM 436 O ALA A 809 -0.476 2.874 4.501 1.00 0.29 O ATOM 437 CB ALA A 809 -2.093 4.850 2.670 1.00 0.28 C ATOM 0 H ALA A 809 -3.033 3.386 0.938 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.530 3.518 2.003 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.474 5.359 3.408 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.091 5.419 1.740 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.114 4.771 3.045 1.00 0.28 H new ATOM 443 N GLU A 810 -2.418 1.841 4.008 1.00 0.23 N ATOM 444 CA GLU A 810 -2.508 1.065 5.244 1.00 0.25 C ATOM 445 C GLU A 810 -1.288 0.178 5.514 1.00 0.26 C ATOM 446 O GLU A 810 -0.697 0.267 6.590 1.00 0.34 O ATOM 447 CB GLU A 810 -3.785 0.222 5.210 1.00 0.31 C ATOM 448 CG GLU A 810 -3.931 -0.735 6.379 1.00 1.25 C ATOM 449 CD GLU A 810 -5.346 -1.258 6.532 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.834 -1.935 5.600 1.00 2.86 O ATOM 451 OE2 GLU A 810 -5.969 -1.012 7.587 1.00 2.64 O ATOM 0 H GLU A 810 -3.191 1.671 3.364 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.536 1.778 6.068 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.647 0.889 5.192 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.805 -0.350 4.282 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -3.250 -1.575 6.243 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.634 -0.229 7.297 1.00 1.25 H new ATOM 458 N GLN A 811 -0.892 -0.669 4.567 1.00 0.30 N ATOM 459 CA GLN A 811 0.234 -1.568 4.810 1.00 0.39 C ATOM 460 C GLN A 811 1.556 -0.886 4.457 1.00 0.40 C ATOM 461 O GLN A 811 2.567 -1.540 4.210 1.00 0.54 O ATOM 462 CB GLN A 811 0.087 -2.923 4.091 1.00 0.55 C ATOM 463 CG GLN A 811 0.462 -2.907 2.625 1.00 0.79 C ATOM 464 CD GLN A 811 -0.471 -2.063 1.815 1.00 0.76 C ATOM 465 OE1 GLN A 811 -1.665 -1.986 2.100 1.00 1.28 O ATOM 466 NE2 GLN A 811 0.076 -1.389 0.831 1.00 0.80 N ATOM 0 H GLN A 811 -1.321 -0.752 3.646 1.00 0.30 H new ATOM 0 HA GLN A 811 0.236 -1.793 5.877 1.00 0.39 H new ATOM 0 HB2 GLN A 811 0.707 -3.659 4.602 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.946 -3.257 4.184 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.479 -2.530 2.515 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.456 -3.926 2.239 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.072 -1.489 0.636 1.00 0.80 H new ATOM 0 HE22 GLN A 811 -0.495 -0.765 0.261 1.00 0.80 H new ATOM 475 N PHE A 812 1.547 0.440 4.487 1.00 0.41 N ATOM 476 CA PHE A 812 2.768 1.218 4.342 1.00 0.45 C ATOM 477 C PHE A 812 3.286 1.579 5.731 1.00 0.50 C ATOM 478 O PHE A 812 3.510 2.745 6.061 1.00 0.50 O ATOM 479 CB PHE A 812 2.550 2.464 3.479 1.00 0.43 C ATOM 480 CG PHE A 812 2.701 2.217 2.004 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.872 1.328 1.341 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.679 2.880 1.281 1.00 0.53 C ATOM 483 CE1 PHE A 812 2.018 1.103 -0.015 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.828 2.660 -0.075 1.00 0.54 C ATOM 485 CZ PHE A 812 2.997 1.770 -0.724 1.00 0.46 C ATOM 0 H PHE A 812 0.704 1.000 4.611 1.00 0.41 H new ATOM 0 HA PHE A 812 3.515 0.618 3.822 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.552 2.857 3.671 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.260 3.233 3.783 1.00 0.43 H new ATOM 0 HD1 PHE A 812 1.103 0.805 1.889 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.333 3.577 1.783 1.00 0.53 H new ATOM 0 HE1 PHE A 812 1.366 0.405 -0.520 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.594 3.184 -0.626 1.00 0.54 H new ATOM 0 HZ PHE A 812 3.112 1.596 -1.784 1.00 0.46 H new ATOM 495 N ARG A 813 3.448 0.538 6.534 1.00 0.61 N ATOM 496 CA ARG A 813 3.944 0.642 7.903 1.00 0.70 C ATOM 497 C ARG A 813 5.441 0.930 7.934 1.00 0.61 C ATOM 498 O ARG A 813 6.192 0.484 7.064 1.00 1.07 O ATOM 499 CB ARG A 813 3.682 -0.672 8.641 1.00 0.98 C ATOM 500 CG ARG A 813 2.210 -1.009 8.804 1.00 1.09 C ATOM 501 CD ARG A 813 2.025 -2.388 9.418 1.00 1.43 C ATOM 502 NE ARG A 813 2.425 -3.460 8.504 1.00 2.25 N ATOM 503 CZ ARG A 813 3.271 -4.441 8.820 1.00 3.06 C ATOM 504 NH1 ARG A 813 3.899 -4.437 9.991 1.00 3.30 N ATOM 505 NH2 ARG A 813 3.504 -5.415 7.948 1.00 4.06 N ATOM 0 H ARG A 813 3.236 -0.419 6.251 1.00 0.61 H new ATOM 0 HA ARG A 813 3.420 1.467 8.387 1.00 0.70 H new ATOM 0 HB2 ARG A 813 4.172 -1.483 8.102 1.00 0.98 H new ATOM 0 HB3 ARG A 813 4.143 -0.621 9.627 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.731 -0.260 9.435 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.716 -0.971 7.833 1.00 1.09 H new ATOM 0 HD2 ARG A 813 2.611 -2.457 10.334 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.980 -2.522 9.697 1.00 1.43 H new ATOM 0 HE ARG A 813 2.030 -3.456 7.563 1.00 2.25 H new ATOM 0 HH11 ARG A 813 3.735 -3.680 10.655 1.00 3.30 H new ATOM 0 HH12 ARG A 813 4.545 -5.191 10.226 1.00 3.30 H new ATOM 0 HH21 ARG A 813 3.037 -5.410 7.041 1.00 4.06 H new ATOM 0 HH22 ARG A 813 4.150 -6.168 8.185 1.00 4.06 H new ATOM 519 N GLY A 814 5.865 1.681 8.946 1.00 1.42 N ATOM 520 CA GLY A 814 7.265 2.019 9.097 1.00 1.49 C ATOM 521 C GLY A 814 7.645 3.209 8.246 1.00 1.28 C ATOM 522 O GLY A 814 7.922 4.293 8.756 1.00 2.06 O ATOM 0 H GLY A 814 5.256 2.064 9.669 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.476 2.237 10.144 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.879 1.162 8.820 1.00 1.49 H new ATOM 526 N SER A 815 7.638 3.002 6.944 1.00 0.54 N ATOM 527 CA SER A 815 7.949 4.050 5.994 1.00 0.73 C ATOM 528 C SER A 815 6.811 4.194 4.991 1.00 0.74 C ATOM 529 O SER A 815 6.539 3.276 4.214 1.00 1.58 O ATOM 530 CB SER A 815 9.258 3.729 5.264 1.00 1.16 C ATOM 531 OG SER A 815 10.317 3.496 6.179 1.00 1.93 O ATOM 0 H SER A 815 7.417 2.103 6.516 1.00 0.54 H new ATOM 0 HA SER A 815 8.070 4.991 6.531 1.00 0.73 H new ATOM 0 HB2 SER A 815 9.119 2.850 4.634 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.521 4.556 4.604 1.00 1.16 H new ATOM 0 HG SER A 815 11.138 3.292 5.684 1.00 1.93 H new ATOM 537 N LYS A 816 6.149 5.347 5.010 1.00 0.63 N ATOM 538 CA LYS A 816 5.084 5.645 4.055 1.00 0.54 C ATOM 539 C LYS A 816 5.713 5.983 2.704 1.00 0.54 C ATOM 540 O LYS A 816 5.505 7.056 2.136 1.00 0.77 O ATOM 541 CB LYS A 816 4.231 6.807 4.575 1.00 0.68 C ATOM 542 CG LYS A 816 2.916 7.008 3.831 1.00 0.87 C ATOM 543 CD LYS A 816 1.985 5.816 3.993 1.00 1.16 C ATOM 544 CE LYS A 816 1.641 5.544 5.454 1.00 1.24 C ATOM 545 NZ LYS A 816 0.873 6.661 6.071 1.00 1.66 N ATOM 0 H LYS A 816 6.332 6.094 5.680 1.00 0.63 H new ATOM 0 HA LYS A 816 4.433 4.780 3.934 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.015 6.639 5.630 1.00 0.68 H new ATOM 0 HB3 LYS A 816 4.814 7.726 4.512 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.423 7.907 4.201 1.00 0.87 H new ATOM 0 HG3 LYS A 816 3.119 7.169 2.772 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.067 5.996 3.433 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.453 4.931 3.561 1.00 1.16 H new ATOM 0 HE2 LYS A 816 1.060 4.625 5.523 1.00 1.24 H new ATOM 0 HE3 LYS A 816 2.560 5.383 6.018 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 0.589 6.396 7.036 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 1.468 7.513 6.107 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 0.025 6.855 5.502 1.00 1.66 H new ATOM 559 N ARG A 817 6.510 5.046 2.225 1.00 0.44 N ATOM 560 CA ARG A 817 7.355 5.205 1.057 1.00 0.44 C ATOM 561 C ARG A 817 7.380 3.906 0.261 1.00 0.33 C ATOM 562 O ARG A 817 7.457 3.922 -0.961 1.00 0.34 O ATOM 563 CB ARG A 817 8.789 5.499 1.510 1.00 0.52 C ATOM 564 CG ARG A 817 8.938 6.728 2.390 1.00 0.74 C ATOM 565 CD ARG A 817 10.365 6.862 2.895 1.00 1.10 C ATOM 566 NE ARG A 817 10.548 8.027 3.755 1.00 1.63 N ATOM 567 CZ ARG A 817 11.736 8.440 4.194 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.838 7.792 3.843 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.826 9.507 4.976 1.00 3.20 N ATOM 0 H ARG A 817 6.589 4.123 2.653 1.00 0.44 H new ATOM 0 HA ARG A 817 6.965 6.019 0.446 1.00 0.44 H new ATOM 0 HB2 ARG A 817 9.169 4.633 2.052 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.416 5.623 0.627 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.662 7.619 1.827 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.253 6.660 3.235 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.638 5.962 3.446 1.00 1.10 H new ATOM 0 HD3 ARG A 817 11.043 6.933 2.044 1.00 1.10 H new ATOM 0 HE ARG A 817 9.721 8.554 4.035 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.778 6.975 3.235 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.746 8.110 4.181 1.00 2.59 H new ATOM 0 HH21 ARG A 817 10.983 10.015 5.244 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.738 9.819 5.310 1.00 3.20 H new ATOM 583 N PHE A 818 7.301 2.779 0.970 1.00 0.28 N ATOM 584 CA PHE A 818 7.482 1.461 0.368 1.00 0.27 C ATOM 585 C PHE A 818 6.387 0.535 0.857 1.00 0.33 C ATOM 586 O PHE A 818 5.939 0.665 1.997 1.00 0.52 O ATOM 587 CB PHE A 818 8.836 0.884 0.777 1.00 0.25 C ATOM 588 CG PHE A 818 9.959 1.875 0.686 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.439 2.284 -0.548 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.548 2.385 1.834 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.482 3.182 -0.636 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.594 3.282 1.750 1.00 0.44 C ATOM 593 CZ PHE A 818 12.014 3.735 0.522 1.00 0.40 C ATOM 0 H PHE A 818 7.111 2.756 1.972 1.00 0.28 H new ATOM 0 HA PHE A 818 7.439 1.554 -0.717 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.770 0.513 1.800 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.064 0.028 0.142 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.991 1.895 -1.451 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.184 2.077 2.803 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.883 3.454 -1.601 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.082 3.628 2.649 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.755 4.518 0.458 1.00 0.40 H new ATOM 603 N CYS A 819 5.938 -0.386 0.020 1.00 0.27 N ATOM 604 CA CYS A 819 4.864 -1.256 0.429 1.00 0.31 C ATOM 605 C CYS A 819 5.364 -2.316 1.417 1.00 0.50 C ATOM 606 O CYS A 819 6.019 -3.279 1.015 1.00 1.36 O ATOM 607 CB CYS A 819 4.227 -1.906 -0.804 1.00 0.45 C ATOM 608 SG CYS A 819 5.390 -2.382 -2.107 1.00 0.47 S ATOM 0 H CYS A 819 6.294 -0.544 -0.923 1.00 0.27 H new ATOM 0 HA CYS A 819 4.106 -0.664 0.942 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.679 -2.793 -0.486 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.497 -1.214 -1.224 1.00 0.45 H new ATOM 0 HG CYS A 819 6.470 -1.665 -2.008 1.00 0.47 H new ATOM 613 N SER A 820 5.099 -2.101 2.703 1.00 0.53 N ATOM 614 CA SER A 820 5.143 -3.152 3.720 1.00 0.40 C ATOM 615 C SER A 820 6.566 -3.280 4.299 1.00 0.43 C ATOM 616 O SER A 820 7.354 -2.334 4.231 1.00 0.53 O ATOM 617 CB SER A 820 4.627 -4.487 3.157 1.00 0.61 C ATOM 618 OG SER A 820 4.480 -5.470 4.171 1.00 1.18 O ATOM 0 H SER A 820 4.845 -1.185 3.073 1.00 0.53 H new ATOM 0 HA SER A 820 4.478 -2.874 4.538 1.00 0.40 H new ATOM 0 HB2 SER A 820 3.667 -4.327 2.666 1.00 0.61 H new ATOM 0 HB3 SER A 820 5.318 -4.851 2.396 1.00 0.61 H new ATOM 0 HG SER A 820 4.921 -6.299 3.890 1.00 1.18 H new ATOM 624 N MET A 821 6.905 -4.453 4.825 1.00 0.44 N ATOM 625 CA MET A 821 8.162 -4.646 5.550 1.00 0.45 C ATOM 626 C MET A 821 9.331 -4.939 4.623 1.00 0.37 C ATOM 627 O MET A 821 10.304 -4.198 4.604 1.00 0.33 O ATOM 628 CB MET A 821 8.009 -5.788 6.549 1.00 0.61 C ATOM 629 CG MET A 821 7.162 -5.418 7.753 1.00 0.98 C ATOM 630 SD MET A 821 8.111 -4.687 9.108 1.00 1.57 S ATOM 631 CE MET A 821 8.487 -3.049 8.481 1.00 2.10 C ATOM 0 H MET A 821 6.325 -5.290 4.764 1.00 0.44 H new ATOM 0 HA MET A 821 8.381 -3.713 6.069 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.560 -6.645 6.046 1.00 0.61 H new ATOM 0 HB3 MET A 821 8.997 -6.100 6.889 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.389 -4.715 7.441 1.00 0.98 H new ATOM 0 HG3 MET A 821 6.653 -6.311 8.117 1.00 0.98 H new ATOM 0 HE1 MET A 821 8.688 -2.377 9.316 1.00 2.10 H new ATOM 0 HE2 MET A 821 9.364 -3.099 7.836 1.00 2.10 H new ATOM 0 HE3 MET A 821 7.638 -2.674 7.910 1.00 2.10 H new ATOM 641 N THR A 822 9.218 -6.021 3.863 1.00 0.41 N ATOM 642 CA THR A 822 10.235 -6.430 2.892 1.00 0.41 C ATOM 643 C THR A 822 10.744 -5.257 2.052 1.00 0.35 C ATOM 644 O THR A 822 11.943 -5.138 1.822 1.00 0.37 O ATOM 645 CB THR A 822 9.646 -7.498 1.951 1.00 0.53 C ATOM 646 OG1 THR A 822 8.978 -8.504 2.727 1.00 0.73 O ATOM 647 CG2 THR A 822 10.732 -8.144 1.104 1.00 0.77 C ATOM 0 H THR A 822 8.413 -6.647 3.901 1.00 0.41 H new ATOM 0 HA THR A 822 11.078 -6.830 3.455 1.00 0.41 H new ATOM 0 HB THR A 822 8.936 -7.012 1.282 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.602 -9.183 2.128 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.286 -8.893 0.450 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.224 -7.382 0.500 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.466 -8.620 1.754 1.00 0.77 H new ATOM 655 N CYS A 823 9.855 -4.391 1.617 1.00 0.33 N ATOM 656 CA CYS A 823 10.248 -3.255 0.800 1.00 0.30 C ATOM 657 C CYS A 823 10.979 -2.194 1.605 1.00 0.25 C ATOM 658 O CYS A 823 11.972 -1.630 1.139 1.00 0.30 O ATOM 659 CB CYS A 823 9.034 -2.687 0.104 1.00 0.31 C ATOM 660 SG CYS A 823 8.353 -3.853 -1.089 1.00 0.62 S ATOM 0 H CYS A 823 8.856 -4.448 1.813 1.00 0.33 H new ATOM 0 HA CYS A 823 10.955 -3.604 0.048 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.274 -2.435 0.843 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.304 -1.761 -0.404 1.00 0.31 H new ATOM 0 HG CYS A 823 7.327 -3.318 -1.682 1.00 0.62 H new ATOM 665 N ALA A 824 10.492 -1.924 2.810 1.00 0.21 N ATOM 666 CA ALA A 824 11.181 -1.024 3.718 1.00 0.23 C ATOM 667 C ALA A 824 12.580 -1.552 4.002 1.00 0.26 C ATOM 668 O ALA A 824 13.559 -0.803 3.988 1.00 0.32 O ATOM 669 CB ALA A 824 10.399 -0.877 5.013 1.00 0.26 C ATOM 0 H ALA A 824 9.625 -2.316 3.178 1.00 0.21 H new ATOM 0 HA ALA A 824 11.260 -0.042 3.251 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.928 -0.199 5.683 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.410 -0.474 4.797 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.297 -1.852 5.489 1.00 0.26 H new ATOM 675 N LYS A 825 12.662 -2.859 4.259 1.00 0.26 N ATOM 676 CA LYS A 825 13.935 -3.516 4.522 1.00 0.38 C ATOM 677 C LYS A 825 14.865 -3.421 3.319 1.00 0.41 C ATOM 678 O LYS A 825 16.049 -3.112 3.438 1.00 0.49 O ATOM 679 CB LYS A 825 13.702 -5.000 4.831 1.00 0.49 C ATOM 680 CG LYS A 825 12.738 -5.252 5.978 1.00 1.13 C ATOM 681 CD LYS A 825 13.162 -4.521 7.236 1.00 1.92 C ATOM 682 CE LYS A 825 14.491 -5.040 7.766 1.00 2.14 C ATOM 683 NZ LYS A 825 14.935 -4.312 8.984 1.00 2.60 N ATOM 0 H LYS A 825 11.855 -3.482 4.290 1.00 0.26 H new ATOM 0 HA LYS A 825 14.395 -3.013 5.373 1.00 0.38 H new ATOM 0 HB2 LYS A 825 13.320 -5.491 3.936 1.00 0.49 H new ATOM 0 HB3 LYS A 825 14.659 -5.466 5.066 1.00 0.49 H new ATOM 0 HG2 LYS A 825 11.737 -4.930 5.690 1.00 1.13 H new ATOM 0 HG3 LYS A 825 12.683 -6.322 6.179 1.00 1.13 H new ATOM 0 HD2 LYS A 825 13.245 -3.454 7.027 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.394 -4.637 8.001 1.00 1.92 H new ATOM 0 HE2 LYS A 825 14.399 -6.102 7.993 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.251 -4.944 6.991 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.844 -4.700 9.308 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 15.049 -3.302 8.763 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.223 -4.424 9.734 1.00 2.60 H new ATOM 697 N ARG A 826 14.279 -3.680 2.150 1.00 0.39 N ATOM 698 CA ARG A 826 15.019 -3.814 0.900 1.00 0.51 C ATOM 699 C ARG A 826 15.646 -2.490 0.496 1.00 0.52 C ATOM 700 O ARG A 826 16.605 -2.451 -0.277 1.00 0.65 O ATOM 701 CB ARG A 826 14.062 -4.281 -0.203 1.00 0.61 C ATOM 702 CG ARG A 826 14.751 -4.885 -1.414 1.00 0.77 C ATOM 703 CD ARG A 826 15.532 -6.133 -1.042 1.00 1.19 C ATOM 704 NE ARG A 826 16.071 -6.828 -2.209 1.00 1.87 N ATOM 705 CZ ARG A 826 16.931 -7.843 -2.127 1.00 2.68 C ATOM 706 NH1 ARG A 826 17.425 -8.197 -0.948 1.00 3.04 N ATOM 707 NH2 ARG A 826 17.311 -8.491 -3.222 1.00 3.53 N ATOM 0 H ARG A 826 13.272 -3.803 2.046 1.00 0.39 H new ATOM 0 HA ARG A 826 15.816 -4.544 1.042 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.376 -5.018 0.215 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.459 -3.433 -0.528 1.00 0.61 H new ATOM 0 HG2 ARG A 826 14.008 -5.132 -2.172 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.425 -4.150 -1.855 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.351 -5.860 -0.376 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.883 -6.811 -0.488 1.00 1.19 H new ATOM 0 HE ARG A 826 15.774 -6.520 -3.135 1.00 1.87 H new ATOM 0 HH11 ARG A 826 17.147 -7.693 -0.106 1.00 3.04 H new ATOM 0 HH12 ARG A 826 18.083 -8.973 -0.883 1.00 3.04 H new ATOM 0 HH21 ARG A 826 16.944 -8.213 -4.132 1.00 3.53 H new ATOM 0 HH22 ARG A 826 17.969 -9.267 -3.153 1.00 3.53 H new ATOM 721 N TYR A 827 15.082 -1.407 1.021 1.00 0.40 N ATOM 722 CA TYR A 827 15.580 -0.069 0.754 1.00 0.45 C ATOM 723 C TYR A 827 17.028 0.079 1.203 1.00 0.77 C ATOM 724 O TYR A 827 17.791 0.873 0.657 1.00 1.15 O ATOM 725 CB TYR A 827 14.716 0.941 1.511 1.00 0.43 C ATOM 726 CG TYR A 827 15.049 2.384 1.203 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.157 2.821 -0.112 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.234 3.315 2.220 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.436 4.139 -0.405 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.517 4.638 1.932 1.00 1.13 C ATOM 731 CZ TYR A 827 15.617 5.044 0.617 1.00 1.21 C ATOM 732 OH TYR A 827 15.881 6.360 0.320 1.00 1.49 O ATOM 0 H TYR A 827 14.272 -1.435 1.640 1.00 0.40 H new ATOM 0 HA TYR A 827 15.533 0.112 -0.320 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.668 0.761 1.270 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.831 0.772 2.582 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.020 2.116 -0.918 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.155 3.000 3.250 1.00 0.87 H new ATOM 0 HE1 TYR A 827 15.512 4.461 -1.433 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.659 5.349 2.732 1.00 1.13 H new ATOM 0 HH TYR A 827 15.982 6.869 1.151 1.00 1.49 H new