USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=15 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= 0.86! USER MOD Set 1.2: A 803 CYS SG : rot -33:sc= -0.01 USER MOD Set 1.3: A 819 CYS SG : rot 2:sc= -3.32! USER MOD Set 1.4: A 823 CYS SG : rot 164:sc= 1.23 USER MOD Single : A 796 ASN : amide:sc= 0.134 X(o=0.13,f=0) USER MOD Single : A 799 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0639) USER MOD Single : A 802 TYR OH : rot 30:sc= 0.0193 USER MOD Single : A 805 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0545) USER MOD Single : A 806 TYR OH : rot 180:sc= -0.123 USER MOD Single : A 811 GLN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 815 SER OG : rot 41:sc= 0.0461 USER MOD Single : A 816 LYS NZ :NH3+ 162:sc= 1.26 (180deg=0.829) USER MOD Single : A 820 SER OG : rot 180:sc= 0 USER MOD Single : A 821 MET CE :methyl 180:sc= -0.221 (180deg=-0.221) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0212 USER MOD Single : A 825 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0508) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.469 4.593 -1.485 1.00 0.66 N ATOM 230 CA ASN A 796 -6.467 5.641 -1.592 1.00 0.56 C ATOM 231 C ASN A 796 -5.091 5.007 -1.740 1.00 0.43 C ATOM 232 O ASN A 796 -4.379 4.781 -0.754 1.00 0.44 O ATOM 233 CB ASN A 796 -6.517 6.555 -0.358 1.00 0.75 C ATOM 234 CG ASN A 796 -6.930 5.813 0.903 1.00 0.93 C ATOM 235 OD1 ASN A 796 -8.110 5.769 1.252 1.00 1.68 O ATOM 236 ND2 ASN A 796 -5.977 5.203 1.579 1.00 1.01 N ATOM 0 HA ASN A 796 -6.672 6.252 -2.471 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.537 7.006 -0.205 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.218 7.369 -0.542 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.207 4.674 2.420 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.009 5.260 1.261 1.00 1.01 H new ATOM 243 N LEU A 797 -4.730 4.696 -2.976 1.00 0.40 N ATOM 244 CA LEU A 797 -3.535 3.943 -3.260 1.00 0.32 C ATOM 245 C LEU A 797 -2.359 4.864 -3.542 1.00 0.30 C ATOM 246 O LEU A 797 -2.519 6.007 -3.978 1.00 0.38 O ATOM 247 CB LEU A 797 -3.765 3.048 -4.477 1.00 0.38 C ATOM 248 CG LEU A 797 -5.071 2.247 -4.471 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.258 1.532 -5.800 1.00 0.55 C ATOM 250 CD2 LEU A 797 -5.090 1.249 -3.326 1.00 0.45 C ATOM 0 H LEU A 797 -5.262 4.962 -3.804 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.305 3.337 -2.384 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.745 3.670 -5.372 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.932 2.350 -4.555 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.897 2.943 -4.328 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.190 0.967 -5.781 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.294 2.265 -6.606 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.424 0.851 -5.967 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -6.027 0.693 -3.344 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.255 0.556 -3.433 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.001 1.781 -2.379 1.00 0.45 H new ATOM 262 N LEU A 798 -1.194 4.333 -3.274 1.00 0.23 N ATOM 263 CA LEU A 798 0.077 4.937 -3.627 1.00 0.23 C ATOM 264 C LEU A 798 1.017 3.778 -3.831 1.00 0.21 C ATOM 265 O LEU A 798 0.564 2.630 -3.785 1.00 0.43 O ATOM 266 CB LEU A 798 0.591 5.907 -2.547 1.00 0.31 C ATOM 267 CG LEU A 798 1.247 5.266 -1.324 1.00 0.39 C ATOM 268 CD1 LEU A 798 1.710 6.332 -0.346 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.296 4.300 -0.654 1.00 1.31 C ATOM 0 H LEU A 798 -1.094 3.441 -2.789 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.014 5.552 -4.522 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.311 6.583 -3.008 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.246 6.517 -2.207 1.00 0.31 H new ATOM 0 HG LEU A 798 2.121 4.706 -1.657 1.00 0.39 H new ATOM 0 HD11 LEU A 798 2.174 5.856 0.518 1.00 1.30 H new ATOM 0 HD12 LEU A 798 2.435 6.984 -0.834 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.854 6.922 -0.019 1.00 1.30 H new ATOM 0 HD21 LEU A 798 0.782 3.854 0.214 1.00 1.31 H new ATOM 0 HD22 LEU A 798 -0.599 4.833 -0.335 1.00 1.31 H new ATOM 0 HD23 LEU A 798 0.019 3.515 -1.358 1.00 1.31 H new ATOM 281 N LYS A 799 2.292 4.004 -4.050 1.00 0.27 N ATOM 282 CA LYS A 799 3.117 2.864 -4.365 1.00 0.25 C ATOM 283 C LYS A 799 4.558 2.994 -3.915 1.00 0.23 C ATOM 284 O LYS A 799 5.167 4.065 -3.943 1.00 0.28 O ATOM 285 CB LYS A 799 3.025 2.541 -5.855 1.00 0.27 C ATOM 286 CG LYS A 799 3.736 3.516 -6.793 1.00 0.32 C ATOM 287 CD LYS A 799 3.074 4.885 -6.821 1.00 1.11 C ATOM 288 CE LYS A 799 3.575 5.730 -7.984 1.00 1.03 C ATOM 289 NZ LYS A 799 5.058 5.862 -7.993 1.00 1.78 N ATOM 0 H LYS A 799 2.759 4.910 -4.019 1.00 0.27 H new ATOM 0 HA LYS A 799 2.717 2.030 -3.788 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.437 1.545 -6.017 1.00 0.27 H new ATOM 0 HB3 LYS A 799 1.972 2.500 -6.134 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.774 3.624 -6.480 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.749 3.101 -7.801 1.00 0.32 H new ATOM 0 HD2 LYS A 799 1.993 4.765 -6.898 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.271 5.404 -5.883 1.00 1.11 H new ATOM 0 HE2 LYS A 799 3.247 5.282 -8.922 1.00 1.03 H new ATOM 0 HE3 LYS A 799 3.125 6.721 -7.929 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.338 6.589 -8.682 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 5.388 6.137 -7.046 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 5.486 4.952 -8.257 1.00 1.78 H new ATOM 303 N CYS A 800 5.053 1.841 -3.485 1.00 0.21 N ATOM 304 CA CYS A 800 6.402 1.626 -3.012 1.00 0.23 C ATOM 305 C CYS A 800 7.434 2.282 -3.908 1.00 0.21 C ATOM 306 O CYS A 800 7.670 1.824 -5.019 1.00 0.25 O ATOM 307 CB CYS A 800 6.575 0.115 -3.008 1.00 0.30 C ATOM 308 SG CYS A 800 8.193 -0.550 -2.592 1.00 0.28 S ATOM 0 H CYS A 800 4.490 0.991 -3.458 1.00 0.21 H new ATOM 0 HA CYS A 800 6.551 2.069 -2.027 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.853 -0.302 -2.306 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.307 -0.254 -3.998 1.00 0.30 H new ATOM 0 HG CYS A 800 8.252 -1.800 -2.943 1.00 0.28 H new ATOM 313 N GLU A 801 8.037 3.356 -3.419 1.00 0.22 N ATOM 314 CA GLU A 801 9.053 4.096 -4.162 1.00 0.27 C ATOM 315 C GLU A 801 10.328 3.275 -4.417 1.00 0.27 C ATOM 316 O GLU A 801 11.369 3.833 -4.763 1.00 0.36 O ATOM 317 CB GLU A 801 9.384 5.398 -3.424 1.00 0.42 C ATOM 318 CG GLU A 801 8.193 6.336 -3.301 1.00 1.31 C ATOM 319 CD GLU A 801 8.537 7.669 -2.663 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.540 8.294 -3.079 1.00 2.31 O ATOM 321 OE2 GLU A 801 7.827 8.080 -1.722 1.00 2.42 O ATOM 0 H GLU A 801 7.837 3.741 -2.496 1.00 0.22 H new ATOM 0 HA GLU A 801 8.637 4.324 -5.144 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.755 5.159 -2.427 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.190 5.911 -3.949 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.776 6.513 -4.292 1.00 1.31 H new ATOM 0 HG3 GLU A 801 7.416 5.849 -2.711 1.00 1.31 H new ATOM 328 N TYR A 802 10.246 1.959 -4.254 1.00 0.24 N ATOM 329 CA TYR A 802 11.348 1.077 -4.604 1.00 0.28 C ATOM 330 C TYR A 802 10.978 0.235 -5.831 1.00 0.28 C ATOM 331 O TYR A 802 11.801 0.023 -6.721 1.00 0.51 O ATOM 332 CB TYR A 802 11.707 0.171 -3.418 1.00 0.31 C ATOM 333 CG TYR A 802 13.077 -0.462 -3.527 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.215 0.237 -3.141 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.235 -1.757 -4.008 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.470 -0.334 -3.233 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.486 -2.334 -4.100 1.00 0.67 C ATOM 338 CZ TYR A 802 15.599 -1.619 -3.711 1.00 0.72 C ATOM 339 OH TYR A 802 16.845 -2.196 -3.797 1.00 0.87 O ATOM 0 H TYR A 802 9.426 1.481 -3.881 1.00 0.24 H new ATOM 0 HA TYR A 802 12.220 1.684 -4.847 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.659 0.755 -2.499 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.958 -0.617 -3.335 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.117 1.244 -2.763 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.366 -2.320 -4.314 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.344 0.224 -2.932 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.592 -3.341 -4.475 1.00 0.67 H new ATOM 0 HH TYR A 802 17.425 -1.829 -3.097 1.00 0.87 H new ATOM 349 N CYS A 803 9.737 -0.249 -5.867 1.00 0.28 N ATOM 350 CA CYS A 803 9.264 -1.089 -6.971 1.00 0.26 C ATOM 351 C CYS A 803 8.124 -0.443 -7.760 1.00 0.22 C ATOM 352 O CYS A 803 8.037 -0.607 -8.977 1.00 0.25 O ATOM 353 CB CYS A 803 8.828 -2.454 -6.436 1.00 0.29 C ATOM 354 SG CYS A 803 7.666 -2.365 -5.041 1.00 0.29 S ATOM 0 H CYS A 803 9.039 -0.074 -5.144 1.00 0.28 H new ATOM 0 HA CYS A 803 10.098 -1.210 -7.663 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.365 -3.019 -7.245 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.712 -3.010 -6.124 1.00 0.29 H new ATOM 0 HG CYS A 803 7.929 -1.313 -4.323 1.00 0.29 H new ATOM 359 N GLY A 804 7.259 0.282 -7.080 1.00 0.22 N ATOM 360 CA GLY A 804 6.182 0.973 -7.758 1.00 0.24 C ATOM 361 C GLY A 804 4.887 0.191 -7.748 1.00 0.23 C ATOM 362 O GLY A 804 4.019 0.407 -8.592 1.00 0.27 O ATOM 0 H GLY A 804 7.280 0.407 -6.068 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.021 1.940 -7.283 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.475 1.170 -8.789 1.00 0.24 H new ATOM 366 N LYS A 805 4.745 -0.720 -6.799 1.00 0.22 N ATOM 367 CA LYS A 805 3.525 -1.510 -6.697 1.00 0.26 C ATOM 368 C LYS A 805 2.469 -0.741 -5.916 1.00 0.20 C ATOM 369 O LYS A 805 2.741 -0.254 -4.815 1.00 0.21 O ATOM 370 CB LYS A 805 3.802 -2.868 -6.048 1.00 0.39 C ATOM 371 CG LYS A 805 4.660 -3.781 -6.909 1.00 0.96 C ATOM 372 CD LYS A 805 4.042 -3.962 -8.286 1.00 1.57 C ATOM 373 CE LYS A 805 4.905 -4.819 -9.194 1.00 2.01 C ATOM 374 NZ LYS A 805 5.031 -6.217 -8.697 1.00 2.31 N ATOM 0 H LYS A 805 5.451 -0.931 -6.094 1.00 0.22 H new ATOM 0 HA LYS A 805 3.149 -1.696 -7.703 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.298 -2.711 -5.090 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.854 -3.363 -5.838 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.661 -3.361 -7.007 1.00 0.96 H new ATOM 0 HG3 LYS A 805 4.768 -4.751 -6.423 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.059 -4.421 -8.183 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.892 -2.985 -8.746 1.00 1.57 H new ATOM 0 HE2 LYS A 805 4.476 -4.829 -10.196 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.897 -4.374 -9.276 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 5.543 -6.790 -9.398 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 5.555 -6.220 -7.799 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.084 -6.619 -8.547 1.00 2.31 H new ATOM 388 N TYR A 806 1.269 -0.652 -6.480 1.00 0.18 N ATOM 389 CA TYR A 806 0.205 0.166 -5.908 1.00 0.18 C ATOM 390 C TYR A 806 -0.551 -0.591 -4.835 1.00 0.21 C ATOM 391 O TYR A 806 -0.884 -1.768 -4.995 1.00 0.26 O ATOM 392 CB TYR A 806 -0.766 0.629 -6.991 1.00 0.23 C ATOM 393 CG TYR A 806 -0.226 1.740 -7.859 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.767 1.484 -8.795 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.706 3.039 -7.747 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.264 2.490 -9.596 1.00 0.69 C ATOM 397 CE2 TYR A 806 -0.213 4.051 -8.547 1.00 0.66 C ATOM 398 CZ TYR A 806 0.761 3.797 -9.442 1.00 0.72 C ATOM 399 OH TYR A 806 1.263 4.774 -10.273 1.00 0.93 O ATOM 0 H TYR A 806 1.008 -1.139 -7.337 1.00 0.18 H new ATOM 0 HA TYR A 806 0.673 1.039 -5.454 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.023 -0.221 -7.623 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.689 0.965 -6.519 1.00 0.23 H new ATOM 0 HD1 TYR A 806 1.156 0.482 -8.897 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -1.476 3.261 -7.023 1.00 0.49 H new ATOM 0 HE1 TYR A 806 2.027 2.279 -10.330 1.00 0.69 H new ATOM 0 HE2 TYR A 806 -0.610 5.051 -8.455 1.00 0.66 H new ATOM 0 HH TYR A 806 0.834 5.631 -10.067 1.00 0.93 H new ATOM 409 N ALA A 807 -0.814 0.107 -3.742 1.00 0.22 N ATOM 410 CA ALA A 807 -1.458 -0.479 -2.588 1.00 0.26 C ATOM 411 C ALA A 807 -2.026 0.618 -1.711 1.00 0.24 C ATOM 412 O ALA A 807 -1.601 1.771 -1.802 1.00 0.24 O ATOM 413 CB ALA A 807 -0.460 -1.315 -1.807 1.00 0.31 C ATOM 0 H ALA A 807 -0.585 1.095 -3.634 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.271 -1.126 -2.918 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.953 -1.753 -0.939 1.00 0.31 H new ATOM 0 HB2 ALA A 807 -0.074 -2.110 -2.445 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.364 -0.683 -1.476 1.00 0.31 H new ATOM 419 N PRO A 808 -3.012 0.286 -0.871 1.00 0.25 N ATOM 420 CA PRO A 808 -3.554 1.223 0.104 1.00 0.24 C ATOM 421 C PRO A 808 -2.473 1.695 1.064 1.00 0.22 C ATOM 422 O PRO A 808 -1.699 0.887 1.586 1.00 0.24 O ATOM 423 CB PRO A 808 -4.606 0.400 0.853 1.00 0.28 C ATOM 424 CG PRO A 808 -4.949 -0.715 -0.070 1.00 0.57 C ATOM 425 CD PRO A 808 -3.684 -1.024 -0.812 1.00 0.32 C ATOM 0 HA PRO A 808 -3.962 2.120 -0.361 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.214 0.024 1.798 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.484 1.002 1.089 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -5.303 -1.586 0.481 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.746 -0.426 -0.756 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -3.080 -1.766 -0.290 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.885 -1.421 -1.807 1.00 0.32 H new ATOM 433 N ALA A 809 -2.406 3.011 1.245 1.00 0.22 N ATOM 434 CA ALA A 809 -1.462 3.657 2.173 1.00 0.24 C ATOM 435 C ALA A 809 -1.340 2.949 3.532 1.00 0.24 C ATOM 436 O ALA A 809 -0.353 3.135 4.243 1.00 0.29 O ATOM 437 CB ALA A 809 -1.865 5.108 2.381 1.00 0.28 C ATOM 0 H ALA A 809 -3.007 3.671 0.751 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.478 3.591 1.708 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.166 5.585 3.068 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -1.848 5.631 1.425 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -2.870 5.150 2.800 1.00 0.28 H new ATOM 443 N GLU A 810 -2.347 2.163 3.892 1.00 0.23 N ATOM 444 CA GLU A 810 -2.356 1.420 5.151 1.00 0.25 C ATOM 445 C GLU A 810 -1.240 0.384 5.237 1.00 0.26 C ATOM 446 O GLU A 810 -0.812 0.032 6.330 1.00 0.34 O ATOM 447 CB GLU A 810 -3.702 0.734 5.360 1.00 0.31 C ATOM 448 CG GLU A 810 -4.849 1.708 5.572 1.00 1.25 C ATOM 449 CD GLU A 810 -4.388 3.053 6.105 1.00 2.13 C ATOM 450 OE1 GLU A 810 -4.039 3.132 7.302 1.00 2.86 O ATOM 451 OE2 GLU A 810 -4.398 4.038 5.339 1.00 2.64 O ATOM 0 H GLU A 810 -3.181 2.021 3.322 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.185 2.153 5.939 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -3.921 0.109 4.494 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.634 0.071 6.223 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.373 1.857 4.628 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -5.565 1.272 6.269 1.00 1.25 H new ATOM 458 N GLN A 811 -0.773 -0.114 4.098 1.00 0.30 N ATOM 459 CA GLN A 811 0.267 -1.131 4.103 1.00 0.39 C ATOM 460 C GLN A 811 1.601 -0.476 4.403 1.00 0.40 C ATOM 461 O GLN A 811 2.508 -1.093 4.958 1.00 0.54 O ATOM 462 CB GLN A 811 0.328 -1.857 2.759 1.00 0.55 C ATOM 463 CG GLN A 811 1.339 -2.996 2.733 1.00 0.79 C ATOM 464 CD GLN A 811 1.424 -3.712 1.394 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.245 -2.983 0.298 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 1.675 -4.916 1.344 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.094 0.166 3.171 1.00 0.30 H new ATOM 0 HA GLN A 811 0.037 -1.868 4.872 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -0.660 -2.252 2.523 1.00 0.55 H new ATOM 0 HB3 GLN A 811 0.580 -1.140 1.978 1.00 0.55 H new ATOM 0 HG2 GLN A 811 2.323 -2.602 2.986 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.077 -3.719 3.505 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.807 -5.446 2.206 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.751 -5.384 0.441 1.00 0.80 H new ATOM 475 N PHE A 812 1.691 0.788 4.020 1.00 0.41 N ATOM 476 CA PHE A 812 2.878 1.609 4.225 1.00 0.45 C ATOM 477 C PHE A 812 3.110 1.970 5.701 1.00 0.50 C ATOM 478 O PHE A 812 3.376 3.125 6.040 1.00 0.50 O ATOM 479 CB PHE A 812 2.721 2.886 3.395 1.00 0.43 C ATOM 480 CG PHE A 812 2.831 2.657 1.909 1.00 0.41 C ATOM 481 CD1 PHE A 812 2.070 1.684 1.275 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.708 3.411 1.148 1.00 0.53 C ATOM 483 CE1 PHE A 812 2.185 1.468 -0.085 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.825 3.203 -0.212 1.00 0.54 C ATOM 485 CZ PHE A 812 3.064 2.230 -0.829 1.00 0.46 C ATOM 0 H PHE A 812 0.931 1.281 3.551 1.00 0.41 H new ATOM 0 HA PHE A 812 3.749 1.034 3.910 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.752 3.335 3.614 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.482 3.604 3.701 1.00 0.43 H new ATOM 0 HD1 PHE A 812 1.379 1.088 1.853 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.308 4.172 1.624 1.00 0.53 H new ATOM 0 HE1 PHE A 812 1.589 0.706 -0.565 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.511 3.801 -0.793 1.00 0.54 H new ATOM 0 HZ PHE A 812 3.156 2.065 -1.892 1.00 0.46 H new ATOM 495 N ARG A 813 2.974 0.981 6.567 1.00 0.61 N ATOM 496 CA ARG A 813 3.288 1.124 7.980 1.00 0.70 C ATOM 497 C ARG A 813 4.784 0.945 8.175 1.00 0.61 C ATOM 498 O ARG A 813 5.422 0.171 7.465 1.00 1.07 O ATOM 499 CB ARG A 813 2.497 0.106 8.805 1.00 0.98 C ATOM 500 CG ARG A 813 0.989 0.317 8.734 1.00 1.09 C ATOM 501 CD ARG A 813 0.229 -0.843 9.358 1.00 1.43 C ATOM 502 NE ARG A 813 -1.219 -0.730 9.195 1.00 2.25 N ATOM 503 CZ ARG A 813 -2.068 -1.721 9.465 1.00 3.06 C ATOM 504 NH1 ARG A 813 -1.620 -2.856 9.992 1.00 3.30 N ATOM 505 NH2 ARG A 813 -3.365 -1.566 9.237 1.00 4.06 N ATOM 0 H ARG A 813 2.641 0.052 6.310 1.00 0.61 H new ATOM 0 HA ARG A 813 3.004 2.119 8.323 1.00 0.70 H new ATOM 0 HB2 ARG A 813 2.734 -0.899 8.454 1.00 0.98 H new ATOM 0 HB3 ARG A 813 2.817 0.164 9.845 1.00 0.98 H new ATOM 0 HG2 ARG A 813 0.726 1.242 9.247 1.00 1.09 H new ATOM 0 HG3 ARG A 813 0.686 0.433 7.693 1.00 1.09 H new ATOM 0 HD2 ARG A 813 0.568 -1.776 8.908 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.467 -0.896 10.420 1.00 1.43 H new ATOM 0 HE ARG A 813 -1.600 0.154 8.857 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.626 -2.969 10.190 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -2.270 -3.614 10.198 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -3.714 -0.687 8.854 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -4.014 -2.325 9.444 1.00 4.06 H new ATOM 519 N GLY A 814 5.344 1.679 9.122 1.00 1.42 N ATOM 520 CA GLY A 814 6.782 1.744 9.248 1.00 1.49 C ATOM 521 C GLY A 814 7.339 2.932 8.493 1.00 1.28 C ATOM 522 O GLY A 814 8.233 3.628 8.976 1.00 2.06 O ATOM 0 H GLY A 814 4.827 2.231 9.806 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.056 1.817 10.301 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.226 0.825 8.866 1.00 1.49 H new ATOM 526 N SER A 815 6.793 3.163 7.304 1.00 0.54 N ATOM 527 CA SER A 815 7.177 4.292 6.472 1.00 0.73 C ATOM 528 C SER A 815 6.232 4.421 5.279 1.00 0.74 C ATOM 529 O SER A 815 6.052 3.470 4.516 1.00 1.58 O ATOM 530 CB SER A 815 8.624 4.139 5.994 1.00 1.16 C ATOM 531 OG SER A 815 8.857 2.840 5.475 1.00 1.93 O ATOM 0 H SER A 815 6.072 2.571 6.892 1.00 0.54 H new ATOM 0 HA SER A 815 7.106 5.201 7.070 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.837 4.884 5.227 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.306 4.330 6.823 1.00 1.16 H new ATOM 0 HG SER A 815 8.087 2.559 4.938 1.00 1.93 H new ATOM 537 N LYS A 816 5.635 5.601 5.124 1.00 0.63 N ATOM 538 CA LYS A 816 4.712 5.878 4.022 1.00 0.54 C ATOM 539 C LYS A 816 5.492 6.111 2.726 1.00 0.54 C ATOM 540 O LYS A 816 5.329 7.134 2.057 1.00 0.77 O ATOM 541 CB LYS A 816 3.860 7.107 4.348 1.00 0.68 C ATOM 542 CG LYS A 816 2.961 6.931 5.563 1.00 0.87 C ATOM 543 CD LYS A 816 1.789 6.004 5.272 1.00 1.16 C ATOM 544 CE LYS A 816 0.916 5.810 6.504 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.327 5.050 6.199 1.00 1.66 N ATOM 0 H LYS A 816 5.776 6.390 5.755 1.00 0.63 H new ATOM 0 HA LYS A 816 4.056 5.017 3.888 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.519 7.959 4.516 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.242 7.348 3.483 1.00 0.68 H new ATOM 0 HG2 LYS A 816 3.545 6.529 6.391 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.585 7.904 5.880 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.189 6.417 4.461 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.163 5.038 4.933 1.00 1.16 H new ATOM 0 HE2 LYS A 816 1.484 5.282 7.270 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.652 6.784 6.917 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.733 4.679 7.082 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 -1.015 5.680 5.740 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.103 4.259 5.562 1.00 1.66 H new ATOM 559 N ARG A 817 6.336 5.149 2.382 1.00 0.44 N ATOM 560 CA ARG A 817 7.291 5.267 1.288 1.00 0.44 C ATOM 561 C ARG A 817 7.374 3.955 0.517 1.00 0.33 C ATOM 562 O ARG A 817 7.620 3.948 -0.689 1.00 0.34 O ATOM 563 CB ARG A 817 8.678 5.596 1.853 1.00 0.52 C ATOM 564 CG ARG A 817 8.791 6.996 2.432 1.00 0.74 C ATOM 565 CD ARG A 817 8.563 8.051 1.364 1.00 1.10 C ATOM 566 NE ARG A 817 8.692 9.409 1.889 1.00 1.63 N ATOM 567 CZ ARG A 817 8.557 10.506 1.146 1.00 2.30 C ATOM 568 NH1 ARG A 817 8.316 10.402 -0.156 1.00 2.59 N ATOM 569 NH2 ARG A 817 8.656 11.708 1.707 1.00 3.20 N ATOM 0 H ARG A 817 6.378 4.250 2.862 1.00 0.44 H new ATOM 0 HA ARG A 817 6.960 6.061 0.618 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.924 4.872 2.629 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.419 5.480 1.062 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.062 7.121 3.233 1.00 0.74 H new ATOM 0 HG3 ARG A 817 9.778 7.131 2.875 1.00 0.74 H new ATOM 0 HD2 ARG A 817 9.280 7.907 0.555 1.00 1.10 H new ATOM 0 HD3 ARG A 817 7.569 7.922 0.936 1.00 1.10 H new ATOM 0 HE ARG A 817 8.897 9.523 2.882 1.00 1.63 H new ATOM 0 HH11 ARG A 817 8.234 9.481 -0.588 1.00 2.59 H new ATOM 0 HH12 ARG A 817 8.213 11.243 -0.724 1.00 2.59 H new ATOM 0 HH21 ARG A 817 8.836 11.791 2.708 1.00 3.20 H new ATOM 0 HH22 ARG A 817 8.552 12.547 1.137 1.00 3.20 H new ATOM 583 N PHE A 818 7.157 2.847 1.211 1.00 0.28 N ATOM 584 CA PHE A 818 7.258 1.536 0.601 1.00 0.27 C ATOM 585 C PHE A 818 6.102 0.672 1.053 1.00 0.33 C ATOM 586 O PHE A 818 5.424 1.004 2.022 1.00 0.52 O ATOM 587 CB PHE A 818 8.571 0.859 1.002 1.00 0.25 C ATOM 588 CG PHE A 818 9.789 1.705 0.754 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.268 1.896 -0.532 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.446 2.318 1.809 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.383 2.681 -0.760 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.560 3.102 1.587 1.00 0.44 C ATOM 593 CZ PHE A 818 12.029 3.286 0.300 1.00 0.40 C ATOM 0 H PHE A 818 6.909 2.834 2.200 1.00 0.28 H new ATOM 0 HA PHE A 818 7.232 1.656 -0.482 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.528 0.601 2.060 1.00 0.25 H new ATOM 0 HB3 PHE A 818 8.671 -0.076 0.450 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.765 1.427 -1.365 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.082 2.181 2.817 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.749 2.821 -1.767 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.065 3.571 2.418 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.899 3.902 0.124 1.00 0.40 H new ATOM 603 N CYS A 819 5.877 -0.422 0.347 1.00 0.27 N ATOM 604 CA CYS A 819 4.995 -1.467 0.817 1.00 0.31 C ATOM 605 C CYS A 819 5.649 -2.149 2.037 1.00 0.50 C ATOM 606 O CYS A 819 6.480 -1.533 2.697 1.00 1.36 O ATOM 607 CB CYS A 819 4.604 -2.409 -0.339 1.00 0.45 C ATOM 608 SG CYS A 819 5.826 -2.539 -1.665 1.00 0.47 S ATOM 0 H CYS A 819 6.299 -0.607 -0.563 1.00 0.27 H new ATOM 0 HA CYS A 819 4.043 -1.064 1.164 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.424 -3.404 0.068 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.662 -2.064 -0.766 1.00 0.45 H new ATOM 0 HG CYS A 819 6.869 -1.823 -1.366 1.00 0.47 H new ATOM 613 N SER A 820 5.275 -3.385 2.352 1.00 0.53 N ATOM 614 CA SER A 820 5.488 -3.957 3.682 1.00 0.40 C ATOM 615 C SER A 820 6.979 -4.188 4.029 1.00 0.43 C ATOM 616 O SER A 820 7.841 -3.360 3.735 1.00 0.53 O ATOM 617 CB SER A 820 4.689 -5.257 3.755 1.00 0.61 C ATOM 618 OG SER A 820 5.060 -6.150 2.715 1.00 1.18 O ATOM 0 H SER A 820 4.817 -4.019 1.697 1.00 0.53 H new ATOM 0 HA SER A 820 5.143 -3.242 4.429 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.853 -5.733 4.722 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.624 -5.036 3.685 1.00 0.61 H new ATOM 0 HG SER A 820 4.534 -6.974 2.788 1.00 1.18 H new ATOM 624 N MET A 821 7.301 -5.326 4.626 1.00 0.44 N ATOM 625 CA MET A 821 8.552 -5.446 5.369 1.00 0.45 C ATOM 626 C MET A 821 9.744 -5.533 4.427 1.00 0.37 C ATOM 627 O MET A 821 10.682 -4.753 4.550 1.00 0.33 O ATOM 628 CB MET A 821 8.505 -6.682 6.276 1.00 0.61 C ATOM 629 CG MET A 821 9.420 -6.576 7.490 1.00 0.98 C ATOM 630 SD MET A 821 11.169 -6.650 7.063 1.00 1.57 S ATOM 631 CE MET A 821 11.879 -5.675 8.385 1.00 2.10 C ATOM 0 H MET A 821 6.726 -6.168 4.613 1.00 0.44 H new ATOM 0 HA MET A 821 8.671 -4.553 5.983 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.481 -6.836 6.615 1.00 0.61 H new ATOM 0 HB3 MET A 821 8.785 -7.561 5.695 1.00 0.61 H new ATOM 0 HG2 MET A 821 9.218 -5.639 8.009 1.00 0.98 H new ATOM 0 HG3 MET A 821 9.187 -7.383 8.185 1.00 0.98 H new ATOM 0 HE1 MET A 821 12.961 -5.627 8.261 1.00 2.10 H new ATOM 0 HE2 MET A 821 11.465 -4.667 8.356 1.00 2.10 H new ATOM 0 HE3 MET A 821 11.644 -6.137 9.344 1.00 2.10 H new ATOM 641 N THR A 822 9.674 -6.450 3.472 1.00 0.41 N ATOM 642 CA THR A 822 10.713 -6.627 2.465 1.00 0.41 C ATOM 643 C THR A 822 11.202 -5.296 1.891 1.00 0.35 C ATOM 644 O THR A 822 12.404 -5.046 1.844 1.00 0.37 O ATOM 645 CB THR A 822 10.170 -7.472 1.295 1.00 0.53 C ATOM 646 OG1 THR A 822 9.451 -8.606 1.800 1.00 0.73 O ATOM 647 CG2 THR A 822 11.304 -7.942 0.399 1.00 0.77 C ATOM 0 H THR A 822 8.891 -7.096 3.373 1.00 0.41 H new ATOM 0 HA THR A 822 11.547 -7.123 2.961 1.00 0.41 H new ATOM 0 HB THR A 822 9.496 -6.849 0.707 1.00 0.53 H new ATOM 0 HG1 THR A 822 9.108 -9.136 1.051 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.898 -8.536 -0.420 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.830 -7.077 -0.006 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.998 -8.550 0.979 1.00 0.77 H new ATOM 655 N CYS A 823 10.276 -4.456 1.464 1.00 0.33 N ATOM 656 CA CYS A 823 10.626 -3.239 0.751 1.00 0.30 C ATOM 657 C CYS A 823 11.247 -2.173 1.647 1.00 0.25 C ATOM 658 O CYS A 823 12.271 -1.588 1.288 1.00 0.30 O ATOM 659 CB CYS A 823 9.404 -2.719 0.029 1.00 0.31 C ATOM 660 SG CYS A 823 8.741 -3.934 -1.123 1.00 0.62 S ATOM 0 H CYS A 823 9.274 -4.594 1.599 1.00 0.33 H new ATOM 0 HA CYS A 823 11.401 -3.487 0.026 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.638 -2.452 0.757 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.661 -1.808 -0.511 1.00 0.31 H new ATOM 0 HG CYS A 823 7.529 -3.601 -1.455 1.00 0.62 H new ATOM 665 N ALA A 824 10.640 -1.914 2.801 1.00 0.21 N ATOM 666 CA ALA A 824 11.219 -0.978 3.758 1.00 0.23 C ATOM 667 C ALA A 824 12.589 -1.475 4.206 1.00 0.26 C ATOM 668 O ALA A 824 13.559 -0.719 4.256 1.00 0.32 O ATOM 669 CB ALA A 824 10.292 -0.794 4.947 1.00 0.26 C ATOM 0 H ALA A 824 9.758 -2.334 3.094 1.00 0.21 H new ATOM 0 HA ALA A 824 11.344 -0.008 3.276 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.739 -0.093 5.652 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.334 -0.403 4.604 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.137 -1.754 5.440 1.00 0.26 H new ATOM 675 N LYS A 825 12.649 -2.766 4.512 1.00 0.26 N ATOM 676 CA LYS A 825 13.884 -3.448 4.880 1.00 0.38 C ATOM 677 C LYS A 825 14.936 -3.352 3.779 1.00 0.41 C ATOM 678 O LYS A 825 16.125 -3.212 4.059 1.00 0.49 O ATOM 679 CB LYS A 825 13.534 -4.915 5.139 1.00 0.49 C ATOM 680 CG LYS A 825 14.697 -5.827 5.467 1.00 1.13 C ATOM 681 CD LYS A 825 14.256 -7.280 5.396 1.00 1.92 C ATOM 682 CE LYS A 825 15.319 -8.238 5.910 1.00 2.14 C ATOM 683 NZ LYS A 825 15.474 -8.156 7.387 1.00 2.60 N ATOM 0 H LYS A 825 11.831 -3.376 4.511 1.00 0.26 H new ATOM 0 HA LYS A 825 14.309 -2.977 5.766 1.00 0.38 H new ATOM 0 HB2 LYS A 825 12.821 -4.958 5.962 1.00 0.49 H new ATOM 0 HB3 LYS A 825 13.027 -5.308 4.258 1.00 0.49 H new ATOM 0 HG2 LYS A 825 15.515 -5.652 4.768 1.00 1.13 H new ATOM 0 HG3 LYS A 825 15.076 -5.602 6.464 1.00 1.13 H new ATOM 0 HD2 LYS A 825 13.344 -7.408 5.979 1.00 1.92 H new ATOM 0 HD3 LYS A 825 14.013 -7.532 4.364 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.055 -9.258 5.629 1.00 2.14 H new ATOM 0 HE3 LYS A 825 16.272 -8.012 5.432 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 16.106 -8.915 7.712 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 15.880 -7.233 7.643 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.544 -8.262 7.840 1.00 2.60 H new ATOM 697 N ARG A 826 14.488 -3.420 2.530 1.00 0.39 N ATOM 698 CA ARG A 826 15.393 -3.429 1.388 1.00 0.51 C ATOM 699 C ARG A 826 16.134 -2.099 1.247 1.00 0.52 C ATOM 700 O ARG A 826 17.288 -2.061 0.814 1.00 0.65 O ATOM 701 CB ARG A 826 14.606 -3.719 0.105 1.00 0.61 C ATOM 702 CG ARG A 826 15.473 -3.830 -1.137 1.00 0.77 C ATOM 703 CD ARG A 826 16.410 -5.026 -1.072 1.00 1.19 C ATOM 704 NE ARG A 826 17.363 -5.023 -2.180 1.00 1.87 N ATOM 705 CZ ARG A 826 18.331 -5.926 -2.335 1.00 2.68 C ATOM 706 NH1 ARG A 826 18.407 -6.978 -1.528 1.00 3.04 N ATOM 707 NH2 ARG A 826 19.209 -5.791 -3.322 1.00 3.53 N ATOM 0 H ARG A 826 13.500 -3.470 2.283 1.00 0.39 H new ATOM 0 HA ARG A 826 16.133 -4.212 1.554 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.051 -4.648 0.233 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.872 -2.928 -0.046 1.00 0.61 H new ATOM 0 HG2 ARG A 826 14.836 -3.916 -2.017 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.057 -2.917 -1.254 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.951 -5.014 -0.126 1.00 1.19 H new ATOM 0 HD3 ARG A 826 15.828 -5.947 -1.095 1.00 1.19 H new ATOM 0 HE ARG A 826 17.282 -4.284 -2.878 1.00 1.87 H new ATOM 0 HH11 ARG A 826 17.721 -7.100 -0.783 1.00 3.04 H new ATOM 0 HH12 ARG A 826 19.151 -7.664 -1.654 1.00 3.04 H new ATOM 0 HH21 ARG A 826 19.142 -4.998 -3.959 1.00 3.53 H new ATOM 0 HH22 ARG A 826 19.951 -6.481 -3.443 1.00 3.53 H new ATOM 721 N TYR A 827 15.467 -1.011 1.619 1.00 0.40 N ATOM 722 CA TYR A 827 16.044 0.319 1.457 1.00 0.45 C ATOM 723 C TYR A 827 16.922 0.661 2.665 1.00 0.77 C ATOM 724 O TYR A 827 17.551 1.719 2.705 1.00 1.15 O ATOM 725 CB TYR A 827 14.940 1.360 1.224 1.00 0.43 C ATOM 726 CG TYR A 827 15.416 2.731 0.789 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.679 3.005 -0.548 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.569 3.760 1.711 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.078 4.265 -0.953 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.975 5.020 1.316 1.00 1.13 C ATOM 731 CZ TYR A 827 16.226 5.269 -0.017 1.00 1.21 C ATOM 732 OH TYR A 827 16.618 6.529 -0.418 1.00 1.49 O ATOM 0 H TYR A 827 14.534 -1.023 2.031 1.00 0.40 H new ATOM 0 HA TYR A 827 16.683 0.331 0.574 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.256 0.975 0.467 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.368 1.469 2.145 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.570 2.221 -1.282 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.367 3.571 2.755 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.273 4.463 -1.997 1.00 1.12 H new ATOM 0 HE2 TYR A 827 16.095 5.806 2.047 1.00 1.13 H new ATOM 0 HH TYR A 827 16.673 7.118 0.363 1.00 1.49 H new