USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=12 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 820 SER OG : rot -70:sc= 1.02 USER MOD Set 1.2: A 822 THR OG1 : rot 180:sc= 0.0901 USER MOD Set 2.1: A 800 CYS SG : rot -144:sc= 1.1 USER MOD Set 2.2: A 803 CYS SG : rot 180:sc= -0.642 USER MOD Set 2.3: A 819 CYS SG : rot -16:sc= -4.49! USER MOD Set 2.4: A 823 CYS SG : rot -179:sc= 1.2 USER MOD Single : A 796 ASN : amide:sc= 1.21 K(o=1.2,f=-0.58) USER MOD Single : A 799 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0696) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 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= -0.0723 X(o=-0.072,f=0) USER MOD Single : A 815 SER OG : rot 150:sc= 0.93 USER MOD Single : A 816 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 825 LYS NZ :NH3+ 148:sc= -0.851 (180deg=-2.26!) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.222 3.816 -1.442 1.00 0.66 N ATOM 230 CA ASN A 796 -6.329 4.968 -1.376 1.00 0.56 C ATOM 231 C ASN A 796 -4.886 4.516 -1.595 1.00 0.43 C ATOM 232 O ASN A 796 -4.080 4.435 -0.669 1.00 0.44 O ATOM 233 CB ASN A 796 -6.501 5.726 -0.036 1.00 0.75 C ATOM 234 CG ASN A 796 -6.094 4.958 1.227 1.00 0.93 C ATOM 235 OD1 ASN A 796 -5.763 5.568 2.246 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.088 3.628 1.178 1.00 1.01 N ATOM 0 HA ASN A 796 -6.589 5.668 -2.170 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.916 6.644 -0.083 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.546 6.019 0.062 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.805 3.089 1.996 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -6.367 3.148 0.322 1.00 1.01 H new ATOM 243 N LEU A 797 -4.568 4.200 -2.840 1.00 0.40 N ATOM 244 CA LEU A 797 -3.305 3.587 -3.170 1.00 0.32 C ATOM 245 C LEU A 797 -2.250 4.636 -3.486 1.00 0.30 C ATOM 246 O LEU A 797 -2.542 5.701 -4.032 1.00 0.38 O ATOM 247 CB LEU A 797 -3.465 2.666 -4.384 1.00 0.38 C ATOM 248 CG LEU A 797 -4.711 1.772 -4.392 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.783 0.984 -5.689 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.715 0.828 -3.203 1.00 0.45 C ATOM 0 H LEU A 797 -5.178 4.363 -3.641 1.00 0.40 H new ATOM 0 HA LEU A 797 -2.983 3.010 -2.303 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.479 3.282 -5.283 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.584 2.027 -4.449 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.589 2.414 -4.317 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.672 0.353 -5.683 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.834 1.674 -6.531 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -3.895 0.359 -5.785 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.610 0.207 -3.235 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.830 0.192 -3.240 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.708 1.406 -2.279 1.00 0.45 H new ATOM 262 N LEU A 798 -1.033 4.298 -3.142 1.00 0.23 N ATOM 263 CA LEU A 798 0.153 5.030 -3.545 1.00 0.23 C ATOM 264 C LEU A 798 1.214 3.970 -3.740 1.00 0.21 C ATOM 265 O LEU A 798 0.954 2.810 -3.405 1.00 0.43 O ATOM 266 CB LEU A 798 0.537 6.132 -2.518 1.00 0.31 C ATOM 267 CG LEU A 798 1.100 5.712 -1.144 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.253 4.644 -0.473 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.547 5.272 -1.271 1.00 1.31 C ATOM 0 H LEU A 798 -0.829 3.486 -2.559 1.00 0.23 H new ATOM 0 HA LEU A 798 0.004 5.595 -4.465 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.275 6.780 -2.991 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.351 6.738 -2.338 1.00 0.31 H new ATOM 0 HG LEU A 798 1.062 6.588 -0.497 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.692 4.384 0.490 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.757 5.023 -0.321 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.216 3.758 -1.106 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.926 4.980 -0.292 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.611 4.424 -1.953 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.145 6.096 -1.660 1.00 1.31 H new ATOM 281 N LYS A 799 2.381 4.282 -4.281 1.00 0.27 N ATOM 282 CA LYS A 799 3.263 3.179 -4.603 1.00 0.25 C ATOM 283 C LYS A 799 4.711 3.402 -4.202 1.00 0.23 C ATOM 284 O LYS A 799 5.280 4.489 -4.315 1.00 0.28 O ATOM 285 CB LYS A 799 3.156 2.776 -6.082 1.00 0.27 C ATOM 286 CG LYS A 799 3.846 3.718 -7.065 1.00 0.32 C ATOM 287 CD LYS A 799 3.150 5.066 -7.162 1.00 1.11 C ATOM 288 CE LYS A 799 3.781 5.947 -8.230 1.00 1.03 C ATOM 289 NZ LYS A 799 5.192 6.291 -7.907 1.00 1.78 N ATOM 0 H LYS A 799 2.721 5.220 -4.493 1.00 0.27 H new ATOM 0 HA LYS A 799 2.910 2.349 -3.991 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.579 1.779 -6.202 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.101 2.709 -6.348 1.00 0.27 H new ATOM 0 HG2 LYS A 799 4.880 3.868 -6.755 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.872 3.254 -8.051 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.095 4.916 -7.390 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.198 5.571 -6.197 1.00 1.11 H new ATOM 0 HE2 LYS A 799 3.744 5.434 -9.191 1.00 1.03 H new ATOM 0 HE3 LYS A 799 3.199 6.863 -8.334 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.546 6.986 -8.595 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 5.240 6.696 -6.950 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 5.777 5.432 -7.949 1.00 1.78 H new ATOM 303 N CYS A 800 5.250 2.296 -3.706 1.00 0.21 N ATOM 304 CA CYS A 800 6.618 2.133 -3.259 1.00 0.23 C ATOM 305 C CYS A 800 7.633 2.781 -4.192 1.00 0.21 C ATOM 306 O CYS A 800 7.769 2.395 -5.349 1.00 0.25 O ATOM 307 CB CYS A 800 6.820 0.629 -3.213 1.00 0.30 C ATOM 308 SG CYS A 800 8.354 -0.002 -2.527 1.00 0.28 S ATOM 0 H CYS A 800 4.706 1.439 -3.601 1.00 0.21 H new ATOM 0 HA CYS A 800 6.775 2.622 -2.297 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.998 0.200 -2.640 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.730 0.250 -4.231 1.00 0.30 H new ATOM 0 HG CYS A 800 8.721 -1.061 -3.186 1.00 0.28 H new ATOM 313 N GLU A 801 8.334 3.775 -3.664 1.00 0.22 N ATOM 314 CA GLU A 801 9.410 4.471 -4.373 1.00 0.27 C ATOM 315 C GLU A 801 10.550 3.527 -4.803 1.00 0.27 C ATOM 316 O GLU A 801 11.484 3.947 -5.491 1.00 0.36 O ATOM 317 CB GLU A 801 9.949 5.585 -3.465 1.00 0.42 C ATOM 318 CG GLU A 801 10.885 6.567 -4.150 1.00 1.31 C ATOM 319 CD GLU A 801 11.208 7.757 -3.268 1.00 1.87 C ATOM 320 OE1 GLU A 801 10.430 8.733 -3.258 1.00 2.42 O ATOM 321 OE2 GLU A 801 12.251 7.723 -2.581 1.00 2.31 O ATOM 0 H GLU A 801 8.173 4.128 -2.721 1.00 0.22 H new ATOM 0 HA GLU A 801 8.999 4.889 -5.292 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.105 6.137 -3.051 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.474 5.129 -2.626 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.809 6.057 -4.422 1.00 1.31 H new ATOM 0 HG3 GLU A 801 10.429 6.916 -5.076 1.00 1.31 H new ATOM 328 N TYR A 802 10.470 2.254 -4.435 1.00 0.24 N ATOM 329 CA TYR A 802 11.521 1.316 -4.804 1.00 0.28 C ATOM 330 C TYR A 802 11.080 0.435 -5.976 1.00 0.28 C ATOM 331 O TYR A 802 11.800 0.303 -6.966 1.00 0.51 O ATOM 332 CB TYR A 802 11.947 0.461 -3.603 1.00 0.31 C ATOM 333 CG TYR A 802 13.307 -0.181 -3.767 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.474 0.547 -3.576 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.419 -1.521 -4.117 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.715 -0.044 -3.727 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.656 -2.118 -4.269 1.00 0.67 C ATOM 338 CZ TYR A 802 15.814 -1.346 -4.065 1.00 0.72 C ATOM 339 OH TYR A 802 17.031 -1.971 -4.228 1.00 0.87 O ATOM 0 H TYR A 802 9.705 1.854 -3.892 1.00 0.24 H new ATOM 0 HA TYR A 802 12.388 1.894 -5.124 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.954 1.084 -2.709 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.203 -0.319 -3.442 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.411 1.591 -3.305 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.524 -2.106 -4.273 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.610 0.540 -3.573 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.732 -3.161 -4.540 1.00 0.67 H new ATOM 0 HH TYR A 802 16.887 -2.910 -4.470 1.00 0.87 H new ATOM 349 N CYS A 803 9.896 -0.158 -5.875 1.00 0.28 N ATOM 350 CA CYS A 803 9.415 -1.071 -6.916 1.00 0.26 C ATOM 351 C CYS A 803 8.212 -0.515 -7.681 1.00 0.22 C ATOM 352 O CYS A 803 8.004 -0.864 -8.842 1.00 0.25 O ATOM 353 CB CYS A 803 9.090 -2.438 -6.309 1.00 0.29 C ATOM 354 SG CYS A 803 8.030 -2.353 -4.837 1.00 0.29 S ATOM 0 H CYS A 803 9.254 -0.028 -5.093 1.00 0.28 H new ATOM 0 HA CYS A 803 10.219 -1.183 -7.644 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.599 -3.053 -7.064 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.022 -2.939 -6.046 1.00 0.29 H new ATOM 0 HG CYS A 803 7.806 -3.554 -4.393 1.00 0.29 H new ATOM 359 N GLY A 804 7.423 0.340 -7.055 1.00 0.22 N ATOM 360 CA GLY A 804 6.345 0.994 -7.773 1.00 0.24 C ATOM 361 C GLY A 804 5.045 0.224 -7.703 1.00 0.23 C ATOM 362 O GLY A 804 4.149 0.432 -8.522 1.00 0.27 O ATOM 0 H GLY A 804 7.505 0.594 -6.071 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.194 1.992 -7.362 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.633 1.119 -8.817 1.00 0.24 H new ATOM 366 N LYS A 805 4.935 -0.669 -6.734 1.00 0.22 N ATOM 367 CA LYS A 805 3.713 -1.441 -6.547 1.00 0.26 C ATOM 368 C LYS A 805 2.672 -0.598 -5.824 1.00 0.20 C ATOM 369 O LYS A 805 2.973 0.022 -4.802 1.00 0.21 O ATOM 370 CB LYS A 805 3.992 -2.714 -5.746 1.00 0.39 C ATOM 371 CG LYS A 805 5.098 -3.584 -6.330 1.00 0.96 C ATOM 372 CD LYS A 805 4.770 -4.087 -7.731 1.00 1.57 C ATOM 373 CE LYS A 805 3.559 -5.005 -7.740 1.00 2.01 C ATOM 374 NZ LYS A 805 3.381 -5.670 -9.058 1.00 2.31 N ATOM 0 H LYS A 805 5.675 -0.879 -6.064 1.00 0.22 H new ATOM 0 HA LYS A 805 3.333 -1.724 -7.529 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.261 -2.438 -4.727 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.076 -3.301 -5.686 1.00 0.39 H new ATOM 0 HG2 LYS A 805 6.026 -3.013 -6.361 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.270 -4.436 -5.673 1.00 0.96 H new ATOM 0 HD2 LYS A 805 4.584 -3.236 -8.387 1.00 1.57 H new ATOM 0 HD3 LYS A 805 5.631 -4.619 -8.135 1.00 1.57 H new ATOM 0 HE2 LYS A 805 3.670 -5.761 -6.963 1.00 2.01 H new ATOM 0 HE3 LYS A 805 2.665 -4.430 -7.499 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 2.545 -6.288 -9.025 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 3.250 -4.949 -9.796 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.224 -6.239 -9.276 1.00 2.31 H new ATOM 388 N TYR A 806 1.452 -0.589 -6.351 1.00 0.18 N ATOM 389 CA TYR A 806 0.368 0.189 -5.762 1.00 0.18 C ATOM 390 C TYR A 806 -0.363 -0.652 -4.735 1.00 0.21 C ATOM 391 O TYR A 806 -0.748 -1.792 -5.008 1.00 0.26 O ATOM 392 CB TYR A 806 -0.630 0.665 -6.821 1.00 0.23 C ATOM 393 CG TYR A 806 -0.105 1.728 -7.760 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.686 1.395 -8.852 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.419 3.067 -7.562 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.151 2.364 -9.718 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.044 4.042 -8.423 1.00 0.66 C ATOM 398 CZ TYR A 806 0.828 3.685 -9.499 1.00 0.72 C ATOM 399 OH TYR A 806 1.292 4.655 -10.359 1.00 0.93 O ATOM 0 H TYR A 806 1.189 -1.112 -7.186 1.00 0.18 H new ATOM 0 HA TYR A 806 0.809 1.067 -5.290 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.949 -0.194 -7.411 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.516 1.052 -6.317 1.00 0.23 H new ATOM 0 HD1 TYR A 806 0.942 0.360 -9.026 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -1.035 3.350 -6.721 1.00 0.49 H new ATOM 0 HE1 TYR A 806 1.765 2.088 -10.563 1.00 0.69 H new ATOM 0 HE2 TYR A 806 -0.207 5.079 -8.254 1.00 0.66 H new ATOM 0 HH TYR A 806 0.973 5.533 -10.064 1.00 0.93 H new ATOM 409 N ALA A 807 -0.563 -0.077 -3.565 1.00 0.22 N ATOM 410 CA ALA A 807 -1.190 -0.778 -2.468 1.00 0.26 C ATOM 411 C ALA A 807 -1.813 0.220 -1.508 1.00 0.24 C ATOM 412 O ALA A 807 -1.436 1.394 -1.495 1.00 0.24 O ATOM 413 CB ALA A 807 -0.163 -1.647 -1.755 1.00 0.31 C ATOM 0 H ALA A 807 -0.296 0.884 -3.351 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.979 -1.424 -2.854 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.642 -2.173 -0.929 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.250 -2.372 -2.456 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.640 -1.019 -1.369 1.00 0.31 H new ATOM 419 N PRO A 808 -2.805 -0.223 -0.724 1.00 0.25 N ATOM 420 CA PRO A 808 -3.486 0.634 0.244 1.00 0.24 C ATOM 421 C PRO A 808 -2.509 1.225 1.255 1.00 0.22 C ATOM 422 O PRO A 808 -1.719 0.506 1.869 1.00 0.24 O ATOM 423 CB PRO A 808 -4.478 -0.314 0.924 1.00 0.28 C ATOM 424 CG PRO A 808 -4.676 -1.418 -0.049 1.00 0.57 C ATOM 425 CD PRO A 808 -3.354 -1.590 -0.728 1.00 0.32 C ATOM 0 HA PRO A 808 -3.968 1.493 -0.223 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.084 -0.686 1.870 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.418 0.191 1.146 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.982 -2.335 0.454 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.458 -1.173 -0.768 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.710 -2.286 -0.190 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.467 -1.978 -1.740 1.00 0.32 H new ATOM 433 N ALA A 809 -2.560 2.554 1.378 1.00 0.22 N ATOM 434 CA ALA A 809 -1.669 3.325 2.257 1.00 0.24 C ATOM 435 C ALA A 809 -1.499 2.715 3.650 1.00 0.24 C ATOM 436 O ALA A 809 -0.437 2.835 4.261 1.00 0.29 O ATOM 437 CB ALA A 809 -2.195 4.747 2.387 1.00 0.28 C ATOM 0 H ALA A 809 -3.226 3.133 0.867 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.684 3.312 1.791 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.536 5.321 3.038 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.229 5.214 1.403 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.198 4.726 2.813 1.00 0.28 H new ATOM 443 N GLU A 810 -2.558 2.077 4.141 1.00 0.23 N ATOM 444 CA GLU A 810 -2.560 1.427 5.455 1.00 0.25 C ATOM 445 C GLU A 810 -1.476 0.351 5.554 1.00 0.26 C ATOM 446 O GLU A 810 -0.962 0.069 6.639 1.00 0.34 O ATOM 447 CB GLU A 810 -3.933 0.808 5.751 1.00 0.31 C ATOM 448 CG GLU A 810 -4.561 0.090 4.566 1.00 1.25 C ATOM 449 CD GLU A 810 -5.538 0.964 3.799 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.101 1.937 3.148 1.00 2.64 O ATOM 451 OE2 GLU A 810 -6.753 0.684 3.849 1.00 2.86 O ATOM 0 H GLU A 810 -3.443 1.994 3.640 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.345 2.197 6.197 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -3.831 0.103 6.576 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.609 1.595 6.085 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -3.773 -0.245 3.891 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -5.079 -0.802 4.920 1.00 1.25 H new ATOM 458 N GLN A 811 -1.133 -0.241 4.421 1.00 0.30 N ATOM 459 CA GLN A 811 -0.125 -1.283 4.372 1.00 0.39 C ATOM 460 C GLN A 811 1.272 -0.677 4.422 1.00 0.40 C ATOM 461 O GLN A 811 2.218 -1.311 4.896 1.00 0.54 O ATOM 462 CB GLN A 811 -0.290 -2.109 3.098 1.00 0.55 C ATOM 463 CG GLN A 811 0.821 -3.120 2.887 1.00 0.79 C ATOM 464 CD GLN A 811 0.877 -3.627 1.468 1.00 0.76 C ATOM 465 OE1 GLN A 811 0.286 -4.653 1.135 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.557 -2.884 0.615 1.00 0.80 N ATOM 0 H GLN A 811 -1.544 -0.013 3.516 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.254 -1.932 5.238 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.245 -2.633 3.135 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.327 -1.437 2.241 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.777 -2.664 3.145 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.676 -3.961 3.565 1.00 0.79 H new ATOM 0 HE21 GLN A 811 2.031 -2.041 0.938 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.608 -3.153 -0.368 1.00 0.80 H new ATOM 475 N PHE A 812 1.404 0.541 3.903 1.00 0.41 N ATOM 476 CA PHE A 812 2.683 1.243 3.871 1.00 0.45 C ATOM 477 C PHE A 812 3.161 1.686 5.254 1.00 0.50 C ATOM 478 O PHE A 812 3.472 2.856 5.476 1.00 0.50 O ATOM 479 CB PHE A 812 2.567 2.459 2.958 1.00 0.43 C ATOM 480 CG PHE A 812 2.627 2.112 1.497 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.556 1.500 0.866 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.761 2.394 0.758 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.618 1.177 -0.476 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.828 2.074 -0.584 1.00 0.54 C ATOM 485 CZ PHE A 812 2.755 1.464 -1.201 1.00 0.46 C ATOM 0 H PHE A 812 0.631 1.067 3.495 1.00 0.41 H new ATOM 0 HA PHE A 812 3.425 0.540 3.491 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.627 2.972 3.164 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.370 3.158 3.192 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.663 1.273 1.429 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.604 2.870 1.236 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.777 0.700 -0.957 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.719 2.301 -1.150 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.806 1.212 -2.250 1.00 0.46 H new ATOM 495 N ARG A 813 3.249 0.733 6.163 1.00 0.61 N ATOM 496 CA ARG A 813 3.771 0.961 7.503 1.00 0.70 C ATOM 497 C ARG A 813 5.295 0.989 7.496 1.00 0.61 C ATOM 498 O ARG A 813 5.937 0.919 8.542 1.00 1.07 O ATOM 499 CB ARG A 813 3.255 -0.115 8.453 1.00 0.98 C ATOM 500 CG ARG A 813 1.751 -0.060 8.640 1.00 1.09 C ATOM 501 CD ARG A 813 1.255 -1.159 9.561 1.00 1.43 C ATOM 502 NE ARG A 813 1.550 -2.489 9.040 1.00 2.25 N ATOM 503 CZ ARG A 813 0.635 -3.288 8.492 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.615 -2.862 8.328 1.00 3.30 N ATOM 505 NH2 ARG A 813 0.968 -4.508 8.100 1.00 4.06 N ATOM 0 H ARG A 813 2.959 -0.230 5.993 1.00 0.61 H new ATOM 0 HA ARG A 813 3.422 1.933 7.851 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.533 -1.096 8.069 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.742 -0.002 9.422 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.471 0.911 9.050 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.261 -0.150 7.671 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.716 -1.044 10.542 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.179 -1.056 9.701 1.00 1.43 H new ATOM 0 HE ARG A 813 2.511 -2.827 9.098 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.876 -1.921 8.622 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -1.312 -3.477 7.908 1.00 3.30 H new ATOM 0 HH21 ARG A 813 1.926 -4.838 8.217 1.00 4.06 H new ATOM 0 HH22 ARG A 813 0.266 -5.118 7.681 1.00 4.06 H new ATOM 519 N GLY A 814 5.868 1.106 6.309 1.00 1.42 N ATOM 520 CA GLY A 814 7.274 1.416 6.194 1.00 1.49 C ATOM 521 C GLY A 814 7.468 2.909 6.031 1.00 1.28 C ATOM 522 O GLY A 814 8.252 3.356 5.192 1.00 2.06 O ATOM 0 H GLY A 814 5.381 0.991 5.420 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.804 1.067 7.080 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.701 0.891 5.340 1.00 1.49 H new ATOM 526 N SER A 815 6.708 3.674 6.822 1.00 0.54 N ATOM 527 CA SER A 815 6.731 5.137 6.777 1.00 0.73 C ATOM 528 C SER A 815 6.315 5.653 5.397 1.00 0.74 C ATOM 529 O SER A 815 6.893 6.607 4.867 1.00 1.58 O ATOM 530 CB SER A 815 8.115 5.661 7.185 1.00 1.16 C ATOM 531 OG SER A 815 8.080 7.045 7.501 1.00 1.93 O ATOM 0 H SER A 815 6.059 3.294 7.512 1.00 0.54 H new ATOM 0 HA SER A 815 6.003 5.517 7.494 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.477 5.100 8.047 1.00 1.16 H new ATOM 0 HB3 SER A 815 8.822 5.491 6.373 1.00 1.16 H new ATOM 0 HG SER A 815 8.764 7.244 8.174 1.00 1.93 H new ATOM 537 N LYS A 816 5.303 4.979 4.831 1.00 0.63 N ATOM 538 CA LYS A 816 4.542 5.464 3.673 1.00 0.54 C ATOM 539 C LYS A 816 5.452 5.972 2.566 1.00 0.54 C ATOM 540 O LYS A 816 5.360 7.116 2.122 1.00 0.77 O ATOM 541 CB LYS A 816 3.520 6.520 4.107 1.00 0.68 C ATOM 542 CG LYS A 816 2.498 5.962 5.085 1.00 0.87 C ATOM 543 CD LYS A 816 1.410 6.963 5.430 1.00 1.16 C ATOM 544 CE LYS A 816 0.379 6.339 6.356 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.755 7.256 6.638 1.00 1.66 N ATOM 0 H LYS A 816 4.987 4.070 5.170 1.00 0.63 H new ATOM 0 HA LYS A 816 3.994 4.620 3.254 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.041 7.359 4.568 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.005 6.908 3.228 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.042 5.069 4.658 1.00 0.87 H new ATOM 0 HG3 LYS A 816 3.006 5.654 5.999 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.852 7.838 5.907 1.00 1.16 H new ATOM 0 HD3 LYS A 816 0.924 7.309 4.517 1.00 1.16 H new ATOM 0 HE2 LYS A 816 -0.002 5.422 5.907 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.859 6.059 7.294 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -1.431 6.786 7.273 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 -0.397 8.121 7.091 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -1.231 7.503 5.747 1.00 1.66 H new ATOM 559 N ARG A 817 6.330 5.074 2.150 1.00 0.44 N ATOM 560 CA ARG A 817 7.312 5.307 1.101 1.00 0.44 C ATOM 561 C ARG A 817 7.676 3.975 0.455 1.00 0.33 C ATOM 562 O ARG A 817 7.976 3.907 -0.738 1.00 0.34 O ATOM 563 CB ARG A 817 8.561 5.983 1.674 1.00 0.52 C ATOM 564 CG ARG A 817 8.473 7.502 1.688 1.00 0.74 C ATOM 565 CD ARG A 817 9.617 8.130 2.462 1.00 1.10 C ATOM 566 NE ARG A 817 9.478 7.936 3.906 1.00 1.63 N ATOM 567 CZ ARG A 817 10.450 8.189 4.782 1.00 2.30 C ATOM 568 NH1 ARG A 817 11.648 8.566 4.352 1.00 2.59 N ATOM 569 NH2 ARG A 817 10.229 8.054 6.084 1.00 3.20 N ATOM 0 H ARG A 817 6.381 4.135 2.544 1.00 0.44 H new ATOM 0 HA ARG A 817 6.886 5.971 0.349 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.724 5.626 2.691 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.429 5.682 1.088 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.480 7.875 0.664 1.00 0.74 H new ATOM 0 HG3 ARG A 817 7.525 7.806 2.132 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.560 7.698 2.128 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.660 9.197 2.243 1.00 1.10 H new ATOM 0 HE ARG A 817 8.588 7.588 4.262 1.00 1.63 H new ATOM 0 HH11 ARG A 817 11.824 8.662 3.352 1.00 2.59 H new ATOM 0 HH12 ARG A 817 12.392 8.760 5.022 1.00 2.59 H new ATOM 0 HH21 ARG A 817 9.312 7.756 6.417 1.00 3.20 H new ATOM 0 HH22 ARG A 817 10.976 8.249 6.751 1.00 3.20 H new ATOM 583 N PHE A 818 7.629 2.910 1.252 1.00 0.28 N ATOM 584 CA PHE A 818 7.865 1.567 0.755 1.00 0.27 C ATOM 585 C PHE A 818 6.788 0.635 1.292 1.00 0.33 C ATOM 586 O PHE A 818 6.410 0.717 2.461 1.00 0.52 O ATOM 587 CB PHE A 818 9.253 1.086 1.176 1.00 0.25 C ATOM 588 CG PHE A 818 10.355 2.005 0.721 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.801 1.976 -0.591 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.957 2.882 1.607 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.824 2.805 -1.010 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.982 3.711 1.196 1.00 0.44 C ATOM 593 CZ PHE A 818 12.362 3.730 -0.128 1.00 0.40 C ATOM 0 H PHE A 818 7.428 2.958 2.251 1.00 0.28 H new ATOM 0 HA PHE A 818 7.822 1.569 -0.334 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.287 0.996 2.262 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.426 0.090 0.768 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.343 1.297 -1.295 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.621 2.918 2.633 1.00 0.36 H new ATOM 0 HE1 PHE A 818 12.203 2.733 -2.019 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.485 4.344 1.912 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.075 4.462 -0.477 1.00 0.40 H new ATOM 603 N CYS A 819 6.277 -0.226 0.425 1.00 0.27 N ATOM 604 CA CYS A 819 5.150 -1.066 0.771 1.00 0.31 C ATOM 605 C CYS A 819 5.564 -2.194 1.715 1.00 0.50 C ATOM 606 O CYS A 819 6.217 -3.137 1.287 1.00 1.36 O ATOM 607 CB CYS A 819 4.542 -1.630 -0.515 1.00 0.45 C ATOM 608 SG CYS A 819 5.746 -1.874 -1.850 1.00 0.47 S ATOM 0 H CYS A 819 6.628 -0.358 -0.523 1.00 0.27 H new ATOM 0 HA CYS A 819 4.407 -0.466 1.297 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.063 -2.583 -0.292 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.760 -0.955 -0.863 1.00 0.45 H new ATOM 0 HG CYS A 819 6.831 -1.209 -1.583 1.00 0.47 H new ATOM 613 N SER A 820 5.239 -2.054 2.999 1.00 0.53 N ATOM 614 CA SER A 820 5.240 -3.145 3.983 1.00 0.40 C ATOM 615 C SER A 820 6.660 -3.366 4.520 1.00 0.43 C ATOM 616 O SER A 820 7.484 -2.448 4.478 1.00 0.53 O ATOM 617 CB SER A 820 4.599 -4.449 3.458 1.00 0.61 C ATOM 618 OG SER A 820 5.412 -5.131 2.518 1.00 1.18 O ATOM 0 H SER A 820 4.960 -1.158 3.398 1.00 0.53 H new ATOM 0 HA SER A 820 4.600 -2.837 4.810 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.395 -5.111 4.300 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.640 -4.215 2.997 1.00 0.61 H new ATOM 0 HG SER A 820 5.442 -4.622 1.681 1.00 1.18 H new ATOM 624 N MET A 821 6.965 -4.571 4.985 1.00 0.44 N ATOM 625 CA MET A 821 8.239 -4.825 5.656 1.00 0.45 C ATOM 626 C MET A 821 9.339 -5.156 4.644 1.00 0.37 C ATOM 627 O MET A 821 10.345 -4.453 4.553 1.00 0.33 O ATOM 628 CB MET A 821 8.083 -5.981 6.647 1.00 0.61 C ATOM 629 CG MET A 821 9.110 -5.948 7.765 1.00 0.98 C ATOM 630 SD MET A 821 10.781 -6.328 7.200 1.00 1.57 S ATOM 631 CE MET A 821 11.754 -5.524 8.470 1.00 2.10 C ATOM 0 H MET A 821 6.354 -5.384 4.912 1.00 0.44 H new ATOM 0 HA MET A 821 8.528 -3.921 6.192 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.083 -5.949 7.079 1.00 0.61 H new ATOM 0 HB3 MET A 821 8.169 -6.926 6.111 1.00 0.61 H new ATOM 0 HG2 MET A 821 9.104 -4.961 8.227 1.00 0.98 H new ATOM 0 HG3 MET A 821 8.822 -6.662 8.536 1.00 0.98 H new ATOM 0 HE1 MET A 821 12.814 -5.668 8.262 1.00 2.10 H new ATOM 0 HE2 MET A 821 11.528 -4.458 8.481 1.00 2.10 H new ATOM 0 HE3 MET A 821 11.513 -5.956 9.441 1.00 2.10 H new ATOM 641 N THR A 822 9.123 -6.230 3.894 1.00 0.41 N ATOM 642 CA THR A 822 10.030 -6.687 2.844 1.00 0.41 C ATOM 643 C THR A 822 10.526 -5.563 1.928 1.00 0.35 C ATOM 644 O THR A 822 11.702 -5.528 1.567 1.00 0.37 O ATOM 645 CB THR A 822 9.310 -7.748 1.999 1.00 0.53 C ATOM 646 OG1 THR A 822 7.892 -7.555 2.097 1.00 0.73 O ATOM 647 CG2 THR A 822 9.670 -9.149 2.463 1.00 0.77 C ATOM 0 H THR A 822 8.298 -6.820 3.999 1.00 0.41 H new ATOM 0 HA THR A 822 10.911 -7.096 3.338 1.00 0.41 H new ATOM 0 HB THR A 822 9.627 -7.639 0.962 1.00 0.53 H new ATOM 0 HG1 THR A 822 7.432 -8.231 1.557 1.00 0.73 H new ATOM 0 HG21 THR A 822 9.147 -9.882 1.848 1.00 0.77 H new ATOM 0 HG22 THR A 822 10.746 -9.298 2.369 1.00 0.77 H new ATOM 0 HG23 THR A 822 9.376 -9.274 3.505 1.00 0.77 H new ATOM 655 N CYS A 823 9.654 -4.658 1.548 1.00 0.33 N ATOM 656 CA CYS A 823 10.061 -3.552 0.701 1.00 0.30 C ATOM 657 C CYS A 823 10.866 -2.502 1.462 1.00 0.25 C ATOM 658 O CYS A 823 11.887 -2.011 0.969 1.00 0.30 O ATOM 659 CB CYS A 823 8.845 -2.945 0.038 1.00 0.31 C ATOM 660 SG CYS A 823 8.130 -4.044 -1.208 1.00 0.62 S ATOM 0 H CYS A 823 8.667 -4.661 1.807 1.00 0.33 H new ATOM 0 HA CYS A 823 10.727 -3.943 -0.068 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.094 -2.719 0.795 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.121 -1.999 -0.429 1.00 0.31 H new ATOM 0 HG CYS A 823 7.103 -3.467 -1.758 1.00 0.62 H new ATOM 665 N ALA A 824 10.410 -2.160 2.659 1.00 0.21 N ATOM 666 CA ALA A 824 11.098 -1.180 3.480 1.00 0.23 C ATOM 667 C ALA A 824 12.505 -1.645 3.836 1.00 0.26 C ATOM 668 O ALA A 824 13.460 -0.872 3.757 1.00 0.32 O ATOM 669 CB ALA A 824 10.293 -0.883 4.728 1.00 0.26 C ATOM 0 H ALA A 824 9.566 -2.548 3.081 1.00 0.21 H new ATOM 0 HA ALA A 824 11.194 -0.260 2.903 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.820 -0.147 5.335 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.317 -0.489 4.446 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.162 -1.800 5.303 1.00 0.26 H new ATOM 675 N LYS A 825 12.635 -2.914 4.228 1.00 0.26 N ATOM 676 CA LYS A 825 13.940 -3.474 4.561 1.00 0.38 C ATOM 677 C LYS A 825 14.840 -3.507 3.331 1.00 0.41 C ATOM 678 O LYS A 825 16.061 -3.464 3.441 1.00 0.49 O ATOM 679 CB LYS A 825 13.796 -4.891 5.132 1.00 0.49 C ATOM 680 CG LYS A 825 13.250 -5.912 4.143 1.00 1.13 C ATOM 681 CD LYS A 825 13.147 -7.309 4.744 1.00 1.92 C ATOM 682 CE LYS A 825 14.456 -8.087 4.648 1.00 2.14 C ATOM 683 NZ LYS A 825 15.530 -7.526 5.508 1.00 2.60 N ATOM 0 H LYS A 825 11.857 -3.567 4.321 1.00 0.26 H new ATOM 0 HA LYS A 825 14.394 -2.834 5.317 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.770 -5.229 5.484 1.00 0.49 H new ATOM 0 HB3 LYS A 825 13.138 -4.855 6.000 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.265 -5.593 3.803 1.00 1.13 H new ATOM 0 HG3 LYS A 825 13.895 -5.944 3.265 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.852 -7.230 5.790 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.361 -7.864 4.232 1.00 1.92 H new ATOM 0 HE2 LYS A 825 14.277 -9.124 4.930 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.794 -8.092 3.612 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 16.147 -8.295 5.838 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 16.091 -6.842 4.961 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 15.104 -7.048 6.327 1.00 2.60 H new ATOM 697 N ARG A 826 14.213 -3.602 2.161 1.00 0.39 N ATOM 698 CA ARG A 826 14.941 -3.711 0.909 1.00 0.51 C ATOM 699 C ARG A 826 15.703 -2.427 0.611 1.00 0.52 C ATOM 700 O ARG A 826 16.761 -2.454 -0.015 1.00 0.65 O ATOM 701 CB ARG A 826 13.976 -4.020 -0.239 1.00 0.61 C ATOM 702 CG ARG A 826 14.657 -4.590 -1.473 1.00 0.77 C ATOM 703 CD ARG A 826 15.197 -5.989 -1.212 1.00 1.19 C ATOM 704 NE ARG A 826 14.131 -6.937 -0.885 1.00 1.87 N ATOM 705 CZ ARG A 826 14.190 -7.822 0.111 1.00 2.68 C ATOM 706 NH1 ARG A 826 15.259 -7.878 0.895 1.00 3.04 N ATOM 707 NH2 ARG A 826 13.175 -8.653 0.315 1.00 3.53 N ATOM 0 H ARG A 826 13.198 -3.605 2.059 1.00 0.39 H new ATOM 0 HA ARG A 826 15.659 -4.526 1.004 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.225 -4.728 0.110 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.449 -3.107 -0.515 1.00 0.61 H new ATOM 0 HG2 ARG A 826 13.948 -4.620 -2.300 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.473 -3.934 -1.776 1.00 0.77 H new ATOM 0 HD2 ARG A 826 15.736 -6.339 -2.092 1.00 1.19 H new ATOM 0 HD3 ARG A 826 15.914 -5.953 -0.392 1.00 1.19 H new ATOM 0 HE ARG A 826 13.287 -6.920 -1.457 1.00 1.87 H new ATOM 0 HH11 ARG A 826 16.041 -7.242 0.737 1.00 3.04 H new ATOM 0 HH12 ARG A 826 15.299 -8.557 1.655 1.00 3.04 H new ATOM 0 HH21 ARG A 826 12.354 -8.613 -0.289 1.00 3.53 H new ATOM 0 HH22 ARG A 826 13.216 -9.331 1.076 1.00 3.53 H new ATOM 721 N TYR A 827 15.161 -1.299 1.057 1.00 0.40 N ATOM 722 CA TYR A 827 15.834 -0.020 0.861 1.00 0.45 C ATOM 723 C TYR A 827 16.808 0.254 2.012 1.00 0.77 C ATOM 724 O TYR A 827 17.665 1.132 1.913 1.00 1.15 O ATOM 725 CB TYR A 827 14.820 1.117 0.699 1.00 0.43 C ATOM 726 CG TYR A 827 15.445 2.476 0.454 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.933 2.822 -0.800 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.558 3.409 1.480 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.510 4.058 -1.028 1.00 1.12 C ATOM 730 CE2 TYR A 827 16.132 4.647 1.259 1.00 1.13 C ATOM 731 CZ TYR A 827 16.580 4.979 0.006 1.00 1.21 C ATOM 732 OH TYR A 827 17.184 6.199 -0.217 1.00 1.49 O ATOM 0 H TYR A 827 14.270 -1.243 1.550 1.00 0.40 H new ATOM 0 HA TYR A 827 16.411 -0.072 -0.062 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.155 0.880 -0.132 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.203 1.169 1.596 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.860 2.113 -1.611 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.191 3.162 2.465 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.903 4.304 -2.004 1.00 1.12 H new ATOM 0 HE2 TYR A 827 16.228 5.352 2.072 1.00 1.13 H new ATOM 0 HH TYR A 827 17.153 6.734 0.603 1.00 1.49 H new