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 -153:sc= 1.92 USER MOD Set 1.2: A 803 CYS SG : rot -29:sc= 1.09! USER MOD Set 1.3: A 819 CYS SG : rot 50:sc= -3.98! USER MOD Set 1.4: A 823 CYS SG : rot 162:sc= 0.897 USER MOD Set 2.1: A 799 LYS NZ :NH3+ 178:sc= 0.747 (180deg=0) USER MOD Set 2.2: A 806 TYR OH : rot 15:sc= 0.658 USER MOD Single : A 796 ASN : amide:sc= 0.698 K(o=0.7,f=-0.27) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -169:sc= 0.139 (180deg=0.0733) USER MOD Single : A 811 GLN : amide:sc= -1.73! C(o=-1.7!,f=-2.4!) USER MOD Single : A 815 SER OG : rot -12:sc= 0.836 USER MOD Single : A 816 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.044) USER MOD Single : A 820 SER OG : rot 180:sc= 0 USER MOD Single : A 821 MET CE :methyl -156:sc= -0.231 (180deg=-0.743) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0674 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 -7.531 3.632 -1.629 1.00 0.66 N ATOM 230 CA ASN A 796 -6.659 4.688 -2.129 1.00 0.56 C ATOM 231 C ASN A 796 -5.211 4.216 -2.126 1.00 0.43 C ATOM 232 O ASN A 796 -4.568 4.112 -1.077 1.00 0.44 O ATOM 233 CB ASN A 796 -6.822 5.988 -1.316 1.00 0.75 C ATOM 234 CG ASN A 796 -7.003 5.785 0.188 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.732 6.540 0.837 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.331 4.798 0.761 1.00 1.01 N ATOM 0 HA ASN A 796 -6.950 4.913 -3.155 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.946 6.615 -1.481 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.683 6.535 -1.701 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.408 4.645 1.767 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.736 4.191 0.197 1.00 1.01 H new ATOM 243 N LEU A 797 -4.716 3.881 -3.300 1.00 0.40 N ATOM 244 CA LEU A 797 -3.386 3.345 -3.431 1.00 0.32 C ATOM 245 C LEU A 797 -2.377 4.448 -3.706 1.00 0.30 C ATOM 246 O LEU A 797 -2.697 5.475 -4.305 1.00 0.38 O ATOM 247 CB LEU A 797 -3.334 2.332 -4.574 1.00 0.38 C ATOM 248 CG LEU A 797 -4.471 1.306 -4.617 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.363 0.460 -5.873 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.452 0.417 -3.388 1.00 0.45 C ATOM 0 H LEU A 797 -5.223 3.973 -4.180 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.132 2.857 -2.490 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.329 2.879 -5.517 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.388 1.794 -4.513 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.416 1.848 -4.630 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.176 -0.266 -5.894 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.428 1.102 -6.751 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -3.408 -0.065 -5.877 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.270 -0.301 -3.446 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.503 -0.117 -3.340 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.569 1.029 -2.494 1.00 0.45 H new ATOM 262 N LEU A 798 -1.173 4.217 -3.242 1.00 0.23 N ATOM 263 CA LEU A 798 0.002 4.986 -3.630 1.00 0.23 C ATOM 264 C LEU A 798 1.149 4.000 -3.624 1.00 0.21 C ATOM 265 O LEU A 798 1.025 2.946 -3.003 1.00 0.43 O ATOM 266 CB LEU A 798 0.231 6.228 -2.723 1.00 0.31 C ATOM 267 CG LEU A 798 0.683 6.016 -1.262 1.00 0.39 C ATOM 268 CD1 LEU A 798 -0.196 5.014 -0.526 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.146 5.612 -1.207 1.00 1.31 C ATOM 0 H LEU A 798 -0.970 3.476 -2.571 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.113 5.428 -4.620 1.00 0.23 H new ATOM 0 HB2 LEU A 798 0.976 6.858 -3.210 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.700 6.795 -2.700 1.00 0.31 H new ATOM 0 HG LEU A 798 0.570 6.969 -0.745 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.162 4.899 0.497 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -1.225 5.374 -0.512 1.00 1.30 H new ATOM 0 HD13 LEU A 798 -0.155 4.051 -1.035 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.445 5.468 -0.169 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.288 4.682 -1.758 1.00 1.31 H new ATOM 0 HD23 LEU A 798 2.757 6.396 -1.655 1.00 1.31 H new ATOM 281 N LYS A 799 2.234 4.260 -4.333 1.00 0.27 N ATOM 282 CA LYS A 799 3.145 3.156 -4.567 1.00 0.25 C ATOM 283 C LYS A 799 4.517 3.336 -3.946 1.00 0.23 C ATOM 284 O LYS A 799 5.099 4.422 -3.919 1.00 0.28 O ATOM 285 CB LYS A 799 3.251 2.813 -6.054 1.00 0.27 C ATOM 286 CG LYS A 799 3.935 3.893 -6.878 1.00 0.32 C ATOM 287 CD LYS A 799 3.944 3.545 -8.354 1.00 1.11 C ATOM 288 CE LYS A 799 4.572 4.644 -9.193 1.00 1.03 C ATOM 289 NZ LYS A 799 4.428 4.376 -10.647 1.00 1.78 N ATOM 0 H LYS A 799 2.495 5.162 -4.733 1.00 0.27 H new ATOM 0 HA LYS A 799 2.698 2.308 -4.048 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.802 1.879 -6.165 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.251 2.642 -6.452 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.423 4.844 -6.731 1.00 0.32 H new ATOM 0 HG3 LYS A 799 4.959 4.025 -6.528 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.493 2.615 -8.504 1.00 1.11 H new ATOM 0 HD3 LYS A 799 2.923 3.370 -8.692 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.105 5.599 -8.951 1.00 1.03 H new ATOM 0 HE3 LYS A 799 5.629 4.734 -8.943 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 4.839 5.164 -11.188 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 4.925 3.495 -10.888 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.420 4.282 -10.884 1.00 1.78 H new ATOM 303 N CYS A 800 4.967 2.208 -3.418 1.00 0.21 N ATOM 304 CA CYS A 800 6.294 1.977 -2.898 1.00 0.23 C ATOM 305 C CYS A 800 7.369 2.485 -3.853 1.00 0.21 C ATOM 306 O CYS A 800 7.650 1.853 -4.865 1.00 0.25 O ATOM 307 CB CYS A 800 6.330 0.466 -2.757 1.00 0.30 C ATOM 308 SG CYS A 800 7.874 -0.360 -2.361 1.00 0.28 S ATOM 0 H CYS A 800 4.374 1.382 -3.339 1.00 0.21 H new ATOM 0 HA CYS A 800 6.493 2.502 -1.964 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.610 0.195 -1.985 1.00 0.30 H new ATOM 0 HB3 CYS A 800 5.967 0.044 -3.694 1.00 0.30 H new ATOM 0 HG CYS A 800 7.849 -1.573 -2.828 1.00 0.28 H new ATOM 313 N GLU A 801 7.959 3.627 -3.514 1.00 0.22 N ATOM 314 CA GLU A 801 8.962 4.297 -4.348 1.00 0.27 C ATOM 315 C GLU A 801 10.264 3.500 -4.503 1.00 0.27 C ATOM 316 O GLU A 801 11.291 4.055 -4.893 1.00 0.36 O ATOM 317 CB GLU A 801 9.263 5.683 -3.775 1.00 0.42 C ATOM 318 CG GLU A 801 8.046 6.594 -3.736 1.00 1.31 C ATOM 319 CD GLU A 801 8.325 7.914 -3.047 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.013 8.765 -3.648 1.00 2.31 O ATOM 321 OE2 GLU A 801 7.885 8.101 -1.896 1.00 2.42 O ATOM 0 H GLU A 801 7.755 4.121 -2.645 1.00 0.22 H new ATOM 0 HA GLU A 801 8.534 4.380 -5.347 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.659 5.573 -2.765 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.042 6.155 -4.373 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.708 6.785 -4.754 1.00 1.31 H new ATOM 0 HG3 GLU A 801 7.232 6.084 -3.220 1.00 1.31 H new ATOM 328 N TYR A 802 10.228 2.210 -4.218 1.00 0.24 N ATOM 329 CA TYR A 802 11.369 1.354 -4.488 1.00 0.28 C ATOM 330 C TYR A 802 11.066 0.440 -5.675 1.00 0.28 C ATOM 331 O TYR A 802 11.884 0.288 -6.582 1.00 0.51 O ATOM 332 CB TYR A 802 11.747 0.513 -3.266 1.00 0.31 C ATOM 333 CG TYR A 802 13.078 -0.183 -3.429 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.266 0.446 -3.076 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.143 -1.481 -3.916 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.479 -0.198 -3.209 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.352 -2.134 -4.047 1.00 0.67 C ATOM 338 CZ TYR A 802 15.533 -1.437 -3.763 1.00 0.72 C ATOM 339 OH TYR A 802 16.722 -2.134 -3.813 1.00 0.87 O ATOM 0 H TYR A 802 9.427 1.735 -3.802 1.00 0.24 H new ATOM 0 HA TYR A 802 12.217 1.996 -4.727 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.782 1.154 -2.385 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.971 -0.232 -3.088 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.239 1.455 -2.691 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.232 -1.989 -4.197 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.386 0.283 -2.873 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.387 -3.166 -4.363 1.00 0.67 H new ATOM 0 HH TYR A 802 16.574 -3.003 -4.242 1.00 0.87 H new ATOM 349 N CYS A 803 9.881 -0.154 -5.668 1.00 0.28 N ATOM 350 CA CYS A 803 9.495 -1.098 -6.708 1.00 0.26 C ATOM 351 C CYS A 803 8.346 -0.564 -7.565 1.00 0.22 C ATOM 352 O CYS A 803 8.166 -0.996 -8.702 1.00 0.25 O ATOM 353 CB CYS A 803 9.116 -2.438 -6.077 1.00 0.29 C ATOM 354 SG CYS A 803 7.889 -2.297 -4.748 1.00 0.29 S ATOM 0 H CYS A 803 9.170 0.001 -4.953 1.00 0.28 H new ATOM 0 HA CYS A 803 10.351 -1.239 -7.368 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.725 -3.097 -6.852 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.015 -2.910 -5.681 1.00 0.29 H new ATOM 0 HG CYS A 803 8.006 -1.138 -4.171 1.00 0.29 H new ATOM 359 N GLY A 804 7.555 0.350 -7.022 1.00 0.22 N ATOM 360 CA GLY A 804 6.536 1.001 -7.817 1.00 0.24 C ATOM 361 C GLY A 804 5.224 0.252 -7.800 1.00 0.23 C ATOM 362 O GLY A 804 4.385 0.431 -8.680 1.00 0.27 O ATOM 0 H GLY A 804 7.601 0.651 -6.049 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.378 2.012 -7.443 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.885 1.093 -8.845 1.00 0.24 H new ATOM 366 N LYS A 805 5.047 -0.607 -6.811 1.00 0.22 N ATOM 367 CA LYS A 805 3.820 -1.379 -6.704 1.00 0.26 C ATOM 368 C LYS A 805 2.772 -0.579 -5.949 1.00 0.20 C ATOM 369 O LYS A 805 3.064 -0.009 -4.895 1.00 0.21 O ATOM 370 CB LYS A 805 4.092 -2.720 -6.021 1.00 0.39 C ATOM 371 CG LYS A 805 5.079 -3.576 -6.803 1.00 0.96 C ATOM 372 CD LYS A 805 4.515 -3.965 -8.165 1.00 1.57 C ATOM 373 CE LYS A 805 5.615 -4.365 -9.140 1.00 2.01 C ATOM 374 NZ LYS A 805 6.402 -3.190 -9.604 1.00 2.31 N ATOM 0 H LYS A 805 5.731 -0.787 -6.076 1.00 0.22 H new ATOM 0 HA LYS A 805 3.438 -1.587 -7.704 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.483 -2.542 -5.019 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.154 -3.264 -5.906 1.00 0.39 H new ATOM 0 HG2 LYS A 805 6.013 -3.029 -6.936 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.315 -4.475 -6.234 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.816 -4.793 -8.046 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.951 -3.128 -8.577 1.00 1.57 H new ATOM 0 HE2 LYS A 805 6.282 -5.082 -8.660 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.172 -4.868 -10.000 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 7.011 -3.472 -10.398 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 5.754 -2.439 -9.915 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 6.992 -2.837 -8.824 1.00 2.31 H new ATOM 388 N TYR A 806 1.556 -0.543 -6.477 1.00 0.18 N ATOM 389 CA TYR A 806 0.490 0.241 -5.872 1.00 0.18 C ATOM 390 C TYR A 806 -0.178 -0.566 -4.781 1.00 0.21 C ATOM 391 O TYR A 806 -0.566 -1.715 -4.984 1.00 0.26 O ATOM 392 CB TYR A 806 -0.544 0.681 -6.911 1.00 0.23 C ATOM 393 CG TYR A 806 0.004 1.619 -7.960 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.032 2.993 -7.751 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.495 1.130 -9.161 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.532 3.850 -8.711 1.00 0.66 C ATOM 397 CE2 TYR A 806 0.995 1.981 -10.126 1.00 0.69 C ATOM 398 CZ TYR A 806 1.017 3.351 -9.884 1.00 0.72 C ATOM 399 OH TYR A 806 1.496 4.190 -10.863 1.00 0.93 O ATOM 0 H TYR A 806 1.284 -1.047 -7.321 1.00 0.18 H new ATOM 0 HA TYR A 806 0.931 1.141 -5.444 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.948 -0.203 -7.404 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.374 1.169 -6.400 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.344 3.397 -6.822 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.486 0.066 -9.344 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.539 4.915 -8.533 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.366 1.587 -11.061 1.00 0.69 H new ATOM 0 HH TYR A 806 1.644 5.082 -10.486 1.00 0.93 H new ATOM 409 N ALA A 807 -0.292 0.051 -3.625 1.00 0.22 N ATOM 410 CA ALA A 807 -0.807 -0.611 -2.445 1.00 0.26 C ATOM 411 C ALA A 807 -1.547 0.395 -1.580 1.00 0.24 C ATOM 412 O ALA A 807 -1.304 1.601 -1.677 1.00 0.24 O ATOM 413 CB ALA A 807 0.343 -1.254 -1.676 1.00 0.31 C ATOM 0 H ALA A 807 -0.030 1.026 -3.476 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.506 -1.395 -2.735 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.047 -1.752 -0.788 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.842 -1.985 -2.312 1.00 0.31 H new ATOM 0 HB3 ALA A 807 1.056 -0.485 -1.378 1.00 0.31 H new ATOM 419 N PRO A 808 -2.491 -0.073 -0.752 1.00 0.25 N ATOM 420 CA PRO A 808 -3.320 0.808 0.061 1.00 0.24 C ATOM 421 C PRO A 808 -2.510 1.482 1.151 1.00 0.22 C ATOM 422 O PRO A 808 -1.720 0.834 1.841 1.00 0.24 O ATOM 423 CB PRO A 808 -4.371 -0.124 0.677 1.00 0.28 C ATOM 424 CG PRO A 808 -4.232 -1.429 -0.040 1.00 0.57 C ATOM 425 CD PRO A 808 -2.816 -1.488 -0.525 1.00 0.32 C ATOM 0 HA PRO A 808 -3.758 1.613 -0.529 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.205 -0.247 1.747 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.374 0.284 0.555 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.451 -2.264 0.625 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -4.932 -1.492 -0.873 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.154 -1.942 0.213 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -2.725 -2.076 -1.439 1.00 0.32 H new ATOM 433 N ALA A 809 -2.704 2.798 1.267 1.00 0.22 N ATOM 434 CA ALA A 809 -2.027 3.633 2.270 1.00 0.24 C ATOM 435 C ALA A 809 -1.957 2.982 3.655 1.00 0.24 C ATOM 436 O ALA A 809 -1.041 3.259 4.429 1.00 0.29 O ATOM 437 CB ALA A 809 -2.725 4.981 2.370 1.00 0.28 C ATOM 0 H ALA A 809 -3.340 3.321 0.664 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.999 3.759 1.931 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -2.221 5.597 3.114 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.692 5.481 1.402 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.763 4.832 2.666 1.00 0.28 H new ATOM 443 N GLU A 810 -2.939 2.139 3.954 1.00 0.23 N ATOM 444 CA GLU A 810 -3.007 1.416 5.223 1.00 0.25 C ATOM 445 C GLU A 810 -1.708 0.658 5.539 1.00 0.26 C ATOM 446 O GLU A 810 -1.185 0.758 6.648 1.00 0.34 O ATOM 447 CB GLU A 810 -4.198 0.450 5.187 1.00 0.31 C ATOM 448 CG GLU A 810 -4.299 -0.482 6.387 1.00 1.25 C ATOM 449 CD GLU A 810 -4.072 -1.935 6.015 1.00 2.13 C ATOM 450 OE1 GLU A 810 -2.906 -2.377 5.992 1.00 2.86 O ATOM 451 OE2 GLU A 810 -5.061 -2.648 5.741 1.00 2.64 O ATOM 0 H GLU A 810 -3.714 1.936 3.323 1.00 0.23 H new ATOM 0 HA GLU A 810 -3.141 2.147 6.020 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -5.118 1.031 5.117 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.132 -0.152 4.281 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -3.567 -0.184 7.137 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -5.283 -0.377 6.843 1.00 1.25 H new ATOM 458 N GLN A 811 -1.187 -0.083 4.563 1.00 0.30 N ATOM 459 CA GLN A 811 -0.010 -0.922 4.777 1.00 0.39 C ATOM 460 C GLN A 811 1.292 -0.148 4.571 1.00 0.40 C ATOM 461 O GLN A 811 2.361 -0.744 4.444 1.00 0.54 O ATOM 462 CB GLN A 811 -0.061 -2.169 3.877 1.00 0.55 C ATOM 463 CG GLN A 811 -0.172 -1.894 2.385 1.00 0.79 C ATOM 464 CD GLN A 811 1.161 -1.974 1.669 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.575 -3.042 1.223 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.828 -0.845 1.533 1.00 0.80 N ATOM 0 H GLN A 811 -1.562 -0.119 3.615 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.026 -1.246 5.817 1.00 0.39 H new ATOM 0 HB2 GLN A 811 0.837 -2.761 4.054 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.911 -2.781 4.181 1.00 0.55 H new ATOM 0 HG2 GLN A 811 -0.862 -2.611 1.939 1.00 0.79 H new ATOM 0 HG3 GLN A 811 -0.601 -0.903 2.234 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.450 0.020 1.918 1.00 0.80 H new ATOM 0 HE22 GLN A 811 2.722 -0.837 1.043 1.00 0.80 H new ATOM 475 N PHE A 812 1.200 1.176 4.560 1.00 0.41 N ATOM 476 CA PHE A 812 2.379 2.023 4.412 1.00 0.45 C ATOM 477 C PHE A 812 2.828 2.562 5.764 1.00 0.50 C ATOM 478 O PHE A 812 3.333 3.678 5.871 1.00 0.50 O ATOM 479 CB PHE A 812 2.123 3.167 3.428 1.00 0.43 C ATOM 480 CG PHE A 812 2.274 2.770 1.991 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.227 2.191 1.304 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.471 2.975 1.332 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.373 1.820 -0.016 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.624 2.608 0.012 1.00 0.54 C ATOM 485 CZ PHE A 812 2.573 2.027 -0.663 1.00 0.46 C ATOM 0 H PHE A 812 0.322 1.687 4.652 1.00 0.41 H new ATOM 0 HA PHE A 812 3.182 1.409 4.004 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.115 3.552 3.586 1.00 0.43 H new ATOM 0 HB3 PHE A 812 2.813 3.982 3.645 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.284 2.027 1.805 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.298 3.429 1.858 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.547 1.367 -0.544 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.565 2.775 -0.491 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.689 1.734 -1.696 1.00 0.46 H new ATOM 495 N ARG A 813 2.635 1.760 6.796 1.00 0.61 N ATOM 496 CA ARG A 813 3.027 2.139 8.143 1.00 0.70 C ATOM 497 C ARG A 813 4.504 1.857 8.360 1.00 0.61 C ATOM 498 O ARG A 813 5.088 0.977 7.725 1.00 1.07 O ATOM 499 CB ARG A 813 2.165 1.411 9.174 1.00 0.98 C ATOM 500 CG ARG A 813 0.684 1.661 8.968 1.00 1.09 C ATOM 501 CD ARG A 813 -0.174 0.914 9.973 1.00 1.43 C ATOM 502 NE ARG A 813 -1.589 0.996 9.614 1.00 2.25 N ATOM 503 CZ ARG A 813 -2.569 1.296 10.465 1.00 3.06 C ATOM 504 NH1 ARG A 813 -2.299 1.520 11.747 1.00 3.30 N ATOM 505 NH2 ARG A 813 -3.818 1.384 10.023 1.00 4.06 N ATOM 0 H ARG A 813 2.207 0.837 6.727 1.00 0.61 H new ATOM 0 HA ARG A 813 2.866 3.210 8.270 1.00 0.70 H new ATOM 0 HB2 ARG A 813 2.361 0.340 9.117 1.00 0.98 H new ATOM 0 HB3 ARG A 813 2.450 1.734 10.175 1.00 0.98 H new ATOM 0 HG2 ARG A 813 0.484 2.730 9.047 1.00 1.09 H new ATOM 0 HG3 ARG A 813 0.404 1.358 7.959 1.00 1.09 H new ATOM 0 HD2 ARG A 813 0.135 -0.131 10.015 1.00 1.43 H new ATOM 0 HD3 ARG A 813 -0.022 1.332 10.968 1.00 1.43 H new ATOM 0 HE ARG A 813 -1.844 0.810 8.644 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -1.338 1.463 12.083 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -3.053 1.749 12.394 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -4.023 1.222 9.037 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -4.573 1.613 10.670 1.00 4.06 H new ATOM 519 N GLY A 814 5.103 2.623 9.251 1.00 1.42 N ATOM 520 CA GLY A 814 6.540 2.620 9.387 1.00 1.49 C ATOM 521 C GLY A 814 7.161 3.733 8.566 1.00 1.28 C ATOM 522 O GLY A 814 7.905 4.562 9.088 1.00 2.06 O ATOM 0 H GLY A 814 4.615 3.253 9.888 1.00 1.42 H new ATOM 0 HA2 GLY A 814 6.811 2.741 10.436 1.00 1.49 H new ATOM 0 HA3 GLY A 814 6.938 1.658 9.064 1.00 1.49 H new ATOM 526 N SER A 815 6.838 3.756 7.278 1.00 0.54 N ATOM 527 CA SER A 815 7.293 4.806 6.374 1.00 0.73 C ATOM 528 C SER A 815 6.379 4.883 5.152 1.00 0.74 C ATOM 529 O SER A 815 6.230 3.902 4.421 1.00 1.58 O ATOM 530 CB SER A 815 8.737 4.548 5.926 1.00 1.16 C ATOM 531 OG SER A 815 9.628 4.545 7.032 1.00 1.93 O ATOM 0 H SER A 815 6.254 3.049 6.831 1.00 0.54 H new ATOM 0 HA SER A 815 7.258 5.755 6.909 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.794 3.591 5.408 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.041 5.314 5.213 1.00 1.16 H new ATOM 0 HG SER A 815 9.169 4.898 7.823 1.00 1.93 H new ATOM 537 N LYS A 816 5.774 6.051 4.934 1.00 0.63 N ATOM 538 CA LYS A 816 4.900 6.272 3.779 1.00 0.54 C ATOM 539 C LYS A 816 5.739 6.466 2.518 1.00 0.54 C ATOM 540 O LYS A 816 5.728 7.535 1.903 1.00 0.77 O ATOM 541 CB LYS A 816 4.013 7.500 4.009 1.00 0.68 C ATOM 542 CG LYS A 816 2.945 7.306 5.073 1.00 0.87 C ATOM 543 CD LYS A 816 1.932 6.260 4.646 1.00 1.16 C ATOM 544 CE LYS A 816 0.842 6.067 5.688 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.055 7.245 5.784 1.00 1.66 N ATOM 0 H LYS A 816 5.873 6.862 5.544 1.00 0.63 H new ATOM 0 HA LYS A 816 4.262 5.397 3.652 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.644 8.342 4.293 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.530 7.766 3.069 1.00 0.68 H new ATOM 0 HG2 LYS A 816 3.412 7.003 6.010 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.438 8.252 5.261 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.481 6.557 3.699 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.441 5.312 4.473 1.00 1.16 H new ATOM 0 HE2 LYS A 816 0.254 5.184 5.437 1.00 1.24 H new ATOM 0 HE3 LYS A 816 1.299 5.880 6.660 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.850 7.025 6.418 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.476 8.055 6.162 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.420 7.481 4.839 1.00 1.66 H new ATOM 559 N ARG A 817 6.470 5.431 2.155 1.00 0.44 N ATOM 560 CA ARG A 817 7.439 5.469 1.070 1.00 0.44 C ATOM 561 C ARG A 817 7.577 4.094 0.446 1.00 0.33 C ATOM 562 O ARG A 817 7.810 3.976 -0.755 1.00 0.34 O ATOM 563 CB ARG A 817 8.806 5.926 1.588 1.00 0.52 C ATOM 564 CG ARG A 817 9.136 7.352 1.190 1.00 0.74 C ATOM 565 CD ARG A 817 10.571 7.727 1.531 1.00 1.10 C ATOM 566 NE ARG A 817 10.974 8.961 0.858 1.00 1.63 N ATOM 567 CZ ARG A 817 12.188 9.503 0.935 1.00 2.30 C ATOM 568 NH1 ARG A 817 13.133 8.939 1.684 1.00 2.59 N ATOM 569 NH2 ARG A 817 12.456 10.611 0.255 1.00 3.20 N ATOM 0 H ARG A 817 6.408 4.521 2.612 1.00 0.44 H new ATOM 0 HA ARG A 817 7.085 6.177 0.320 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.824 5.843 2.675 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.577 5.258 1.204 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.975 7.475 0.119 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.454 8.036 1.695 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.670 7.850 2.610 1.00 1.10 H new ATOM 0 HD3 ARG A 817 11.239 6.917 1.240 1.00 1.10 H new ATOM 0 HE ARG A 817 10.276 9.441 0.289 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.930 8.085 2.204 1.00 2.59 H new ATOM 0 HH12 ARG A 817 14.060 9.360 1.738 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.734 11.042 -0.322 1.00 3.20 H new ATOM 0 HH22 ARG A 817 13.384 11.031 0.310 1.00 3.20 H new ATOM 583 N PHE A 818 7.416 3.053 1.247 1.00 0.28 N ATOM 584 CA PHE A 818 7.563 1.704 0.760 1.00 0.27 C ATOM 585 C PHE A 818 6.419 0.855 1.272 1.00 0.33 C ATOM 586 O PHE A 818 5.734 1.248 2.215 1.00 0.52 O ATOM 587 CB PHE A 818 8.892 1.123 1.250 1.00 0.25 C ATOM 588 CG PHE A 818 10.070 2.005 0.955 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.542 2.139 -0.338 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.692 2.715 1.970 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.614 2.964 -0.615 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.763 3.543 1.700 1.00 0.44 C ATOM 593 CZ PHE A 818 12.225 3.667 0.405 1.00 0.40 C ATOM 0 H PHE A 818 7.183 3.124 2.238 1.00 0.28 H new ATOM 0 HA PHE A 818 7.552 1.709 -0.330 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.833 0.955 2.325 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.049 0.150 0.784 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.067 1.593 -1.139 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.334 2.619 2.985 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.975 3.060 -1.629 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.238 4.092 2.499 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.063 4.313 0.190 1.00 0.40 H new ATOM 603 N CYS A 819 6.209 -0.296 0.655 1.00 0.27 N ATOM 604 CA CYS A 819 5.310 -1.294 1.207 1.00 0.31 C ATOM 605 C CYS A 819 5.908 -1.826 2.522 1.00 0.50 C ATOM 606 O CYS A 819 6.778 -1.193 3.113 1.00 1.36 O ATOM 607 CB CYS A 819 5.039 -2.431 0.210 1.00 0.45 C ATOM 608 SG CYS A 819 5.365 -2.043 -1.526 1.00 0.47 S ATOM 0 H CYS A 819 6.648 -0.561 -0.227 1.00 0.27 H new ATOM 0 HA CYS A 819 4.344 -0.831 1.410 1.00 0.31 H new ATOM 0 HB2 CYS A 819 5.648 -3.290 0.492 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.996 -2.734 0.306 1.00 0.45 H new ATOM 0 HG CYS A 819 6.552 -1.526 -1.640 1.00 0.47 H new ATOM 613 N SER A 820 5.444 -2.988 2.959 1.00 0.53 N ATOM 614 CA SER A 820 5.621 -3.433 4.344 1.00 0.40 C ATOM 615 C SER A 820 7.083 -3.775 4.681 1.00 0.43 C ATOM 616 O SER A 820 7.962 -2.917 4.594 1.00 0.53 O ATOM 617 CB SER A 820 4.712 -4.636 4.590 1.00 0.61 C ATOM 618 OG SER A 820 3.365 -4.321 4.261 1.00 1.18 O ATOM 0 H SER A 820 4.936 -3.649 2.371 1.00 0.53 H new ATOM 0 HA SER A 820 5.348 -2.609 5.003 1.00 0.40 H new ATOM 0 HB2 SER A 820 5.050 -5.482 3.992 1.00 0.61 H new ATOM 0 HB3 SER A 820 4.775 -4.939 5.635 1.00 0.61 H new ATOM 0 HG SER A 820 2.797 -5.103 4.423 1.00 1.18 H new ATOM 624 N MET A 821 7.371 -5.009 5.065 1.00 0.44 N ATOM 625 CA MET A 821 8.698 -5.308 5.585 1.00 0.45 C ATOM 626 C MET A 821 9.689 -5.520 4.471 1.00 0.37 C ATOM 627 O MET A 821 10.716 -4.861 4.430 1.00 0.33 O ATOM 628 CB MET A 821 8.675 -6.534 6.487 1.00 0.61 C ATOM 629 CG MET A 821 8.343 -6.204 7.929 1.00 0.98 C ATOM 630 SD MET A 821 9.502 -5.030 8.666 1.00 1.57 S ATOM 631 CE MET A 821 11.077 -5.791 8.274 1.00 2.10 C ATOM 0 H MET A 821 6.727 -5.799 5.029 1.00 0.44 H new ATOM 0 HA MET A 821 9.011 -4.445 6.173 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.942 -7.245 6.105 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.647 -7.025 6.447 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.335 -5.792 7.979 1.00 0.98 H new ATOM 0 HG3 MET A 821 8.342 -7.123 8.516 1.00 0.98 H new ATOM 0 HE1 MET A 821 11.831 -5.455 8.986 1.00 2.10 H new ATOM 0 HE2 MET A 821 10.981 -6.875 8.331 1.00 2.10 H new ATOM 0 HE3 MET A 821 11.378 -5.506 7.266 1.00 2.10 H new ATOM 641 N THR A 822 9.366 -6.435 3.572 1.00 0.41 N ATOM 642 CA THR A 822 10.232 -6.778 2.461 1.00 0.41 C ATOM 643 C THR A 822 10.791 -5.537 1.763 1.00 0.35 C ATOM 644 O THR A 822 12.003 -5.396 1.635 1.00 0.37 O ATOM 645 CB THR A 822 9.475 -7.635 1.432 1.00 0.53 C ATOM 646 OG1 THR A 822 8.561 -8.511 2.108 1.00 0.73 O ATOM 647 CG2 THR A 822 10.446 -8.456 0.597 1.00 0.77 C ATOM 0 H THR A 822 8.493 -6.961 3.594 1.00 0.41 H new ATOM 0 HA THR A 822 11.067 -7.344 2.875 1.00 0.41 H new ATOM 0 HB THR A 822 8.921 -6.970 0.769 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.080 -9.054 1.449 1.00 0.73 H new ATOM 0 HG21 THR A 822 9.890 -9.055 -0.124 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.125 -7.788 0.067 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.020 -9.114 1.249 1.00 0.77 H new ATOM 655 N CYS A 823 9.921 -4.633 1.332 1.00 0.33 N ATOM 656 CA CYS A 823 10.368 -3.490 0.550 1.00 0.30 C ATOM 657 C CYS A 823 11.120 -2.453 1.382 1.00 0.25 C ATOM 658 O CYS A 823 12.161 -1.959 0.944 1.00 0.30 O ATOM 659 CB CYS A 823 9.203 -2.856 -0.189 1.00 0.31 C ATOM 660 SG CYS A 823 8.296 -4.029 -1.214 1.00 0.62 S ATOM 0 H CYS A 823 8.917 -4.668 1.508 1.00 0.33 H new ATOM 0 HA CYS A 823 11.082 -3.871 -0.180 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.520 -2.411 0.535 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.575 -2.046 -0.816 1.00 0.31 H new ATOM 0 HG CYS A 823 7.124 -3.543 -1.496 1.00 0.62 H new ATOM 665 N ALA A 824 10.611 -2.107 2.561 1.00 0.21 N ATOM 666 CA ALA A 824 11.322 -1.181 3.432 1.00 0.23 C ATOM 667 C ALA A 824 12.688 -1.750 3.820 1.00 0.26 C ATOM 668 O ALA A 824 13.691 -1.033 3.844 1.00 0.32 O ATOM 669 CB ALA A 824 10.487 -0.858 4.659 1.00 0.26 C ATOM 0 H ALA A 824 9.723 -2.448 2.930 1.00 0.21 H new ATOM 0 HA ALA A 824 11.492 -0.251 2.890 1.00 0.23 H new ATOM 0 HB1 ALA A 824 11.033 -0.165 5.299 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.547 -0.402 4.349 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.281 -1.775 5.211 1.00 0.26 H new ATOM 675 N LYS A 825 12.718 -3.049 4.110 1.00 0.26 N ATOM 676 CA LYS A 825 13.962 -3.766 4.378 1.00 0.38 C ATOM 677 C LYS A 825 14.885 -3.756 3.155 1.00 0.41 C ATOM 678 O LYS A 825 16.106 -3.621 3.267 1.00 0.49 O ATOM 679 CB LYS A 825 13.606 -5.209 4.759 1.00 0.49 C ATOM 680 CG LYS A 825 14.694 -6.235 4.507 1.00 1.13 C ATOM 681 CD LYS A 825 14.168 -7.642 4.733 1.00 1.92 C ATOM 682 CE LYS A 825 15.186 -8.696 4.326 1.00 2.14 C ATOM 683 NZ LYS A 825 14.705 -10.071 4.614 1.00 2.60 N ATOM 0 H LYS A 825 11.883 -3.632 4.166 1.00 0.26 H new ATOM 0 HA LYS A 825 14.496 -3.275 5.191 1.00 0.38 H new ATOM 0 HB2 LYS A 825 13.345 -5.234 5.817 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.716 -5.504 4.204 1.00 0.49 H new ATOM 0 HG2 LYS A 825 15.062 -6.139 3.486 1.00 1.13 H new ATOM 0 HG3 LYS A 825 15.539 -6.047 5.169 1.00 1.13 H new ATOM 0 HD2 LYS A 825 13.912 -7.770 5.785 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.250 -7.783 4.162 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.400 -8.602 3.261 1.00 2.14 H new ATOM 0 HE3 LYS A 825 16.122 -8.520 4.856 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.427 -10.760 4.322 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.525 -10.169 5.634 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 13.825 -10.248 4.088 1.00 2.60 H new ATOM 697 N ARG A 826 14.262 -3.891 1.989 1.00 0.39 N ATOM 698 CA ARG A 826 14.960 -4.008 0.713 1.00 0.51 C ATOM 699 C ARG A 826 15.652 -2.707 0.342 1.00 0.52 C ATOM 700 O ARG A 826 16.666 -2.714 -0.352 1.00 0.65 O ATOM 701 CB ARG A 826 13.951 -4.392 -0.379 1.00 0.61 C ATOM 702 CG ARG A 826 14.543 -4.546 -1.773 1.00 0.77 C ATOM 703 CD ARG A 826 15.730 -5.494 -1.789 1.00 1.19 C ATOM 704 NE ARG A 826 15.400 -6.821 -1.277 1.00 1.87 N ATOM 705 CZ ARG A 826 16.302 -7.657 -0.775 1.00 2.68 C ATOM 706 NH1 ARG A 826 17.579 -7.295 -0.710 1.00 3.04 N ATOM 707 NH2 ARG A 826 15.927 -8.850 -0.331 1.00 3.53 N ATOM 0 H ARG A 826 13.246 -3.923 1.902 1.00 0.39 H new ATOM 0 HA ARG A 826 15.725 -4.780 0.804 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.473 -5.330 -0.098 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.169 -3.633 -0.414 1.00 0.61 H new ATOM 0 HG2 ARG A 826 13.776 -4.915 -2.453 1.00 0.77 H new ATOM 0 HG3 ARG A 826 14.855 -3.570 -2.144 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.103 -5.585 -2.809 1.00 1.19 H new ATOM 0 HD3 ARG A 826 16.537 -5.069 -1.192 1.00 1.19 H new ATOM 0 HE ARG A 826 14.426 -7.122 -1.306 1.00 1.87 H new ATOM 0 HH11 ARG A 826 17.866 -6.376 -1.045 1.00 3.04 H new ATOM 0 HH12 ARG A 826 18.272 -7.937 -0.325 1.00 3.04 H new ATOM 0 HH21 ARG A 826 14.946 -9.125 -0.375 1.00 3.53 H new ATOM 0 HH22 ARG A 826 16.620 -9.492 0.054 1.00 3.53 H new ATOM 721 N TYR A 827 15.102 -1.596 0.821 1.00 0.40 N ATOM 722 CA TYR A 827 15.652 -0.277 0.538 1.00 0.45 C ATOM 723 C TYR A 827 17.113 -0.179 0.961 1.00 0.77 C ATOM 724 O TYR A 827 17.932 0.417 0.261 1.00 1.15 O ATOM 725 CB TYR A 827 14.850 0.787 1.293 1.00 0.43 C ATOM 726 CG TYR A 827 15.324 2.200 1.028 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.397 2.702 -0.266 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.685 3.037 2.077 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.818 3.998 -0.506 1.00 1.12 C ATOM 730 CE2 TYR A 827 16.106 4.331 1.844 1.00 1.13 C ATOM 731 CZ TYR A 827 16.215 4.787 0.526 1.00 1.21 C ATOM 732 OH TYR A 827 16.587 6.100 0.323 1.00 1.49 O ATOM 0 H TYR A 827 14.270 -1.585 1.411 1.00 0.40 H new ATOM 0 HA TYR A 827 15.588 -0.114 -0.538 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.800 0.706 1.013 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.911 0.586 2.363 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.121 2.070 -1.097 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.635 2.669 3.091 1.00 0.87 H new ATOM 0 HE1 TYR A 827 15.831 4.383 -1.515 1.00 1.12 H new ATOM 0 HE2 TYR A 827 16.348 4.984 2.670 1.00 1.13 H new ATOM 0 HH TYR A 827 16.839 6.505 1.179 1.00 1.49 H new