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 -171:sc= 0.184! USER MOD Set 1.2: A 803 CYS SG : rot -20:sc= 0.481 USER MOD Set 1.3: A 819 CYS SG : rot -32:sc= -3.39! USER MOD Set 1.4: A 823 CYS SG : rot 175:sc= 1.22 USER MOD Single : A 796 ASN :FLIP amide:sc= -0.223 F(o=-0.94!,f=-0.22) USER MOD Single : A 799 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 :FLIP amide:sc= -0.113 F(o=-1.1,f=-0.11) USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 SER OG : rot 180:sc= 0.543 USER MOD Single : A 821 MET CE :methyl 166:sc= -1.14 (180deg=-1.63) USER MOD Single : A 822 THR OG1 : rot 95:sc= 0.0924 USER MOD Single : A 825 LYS NZ :NH3+ 171:sc=-0.00242 (180deg=-0.0869) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.141 4.763 -1.266 1.00 0.66 N ATOM 230 CA ASN A 796 -5.978 5.619 -1.100 1.00 0.56 C ATOM 231 C ASN A 796 -4.708 4.851 -1.431 1.00 0.43 C ATOM 232 O ASN A 796 -3.971 4.419 -0.541 1.00 0.44 O ATOM 233 CB ASN A 796 -5.917 6.200 0.330 1.00 0.75 C ATOM 234 CG ASN A 796 -6.202 5.194 1.452 1.00 0.93 C ATOM 235 OD1 ASN A 796 -5.879 3.926 1.242 1.00 1.68 O flip ATOM 236 ND2 ASN A 796 -6.713 5.564 2.510 1.00 1.01 N flip ATOM 0 HA ASN A 796 -6.065 6.456 -1.793 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -4.928 6.629 0.490 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -6.634 7.017 0.405 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -6.952 6.546 2.645 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -6.897 4.888 3.251 1.00 1.01 H new ATOM 243 N LEU A 797 -4.456 4.659 -2.711 1.00 0.40 N ATOM 244 CA LEU A 797 -3.323 3.885 -3.138 1.00 0.32 C ATOM 245 C LEU A 797 -2.153 4.805 -3.441 1.00 0.30 C ATOM 246 O LEU A 797 -2.329 5.917 -3.942 1.00 0.38 O ATOM 247 CB LEU A 797 -3.678 3.078 -4.386 1.00 0.38 C ATOM 248 CG LEU A 797 -4.985 2.276 -4.320 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.240 1.568 -5.642 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.952 1.270 -3.180 1.00 0.45 C ATOM 0 H LEU A 797 -5.026 5.032 -3.470 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.044 3.199 -2.338 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.737 3.762 -5.232 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.861 2.387 -4.592 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.800 2.975 -4.132 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.170 1.004 -5.579 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.316 2.306 -6.441 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.416 0.887 -5.855 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.890 0.716 -3.157 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.125 0.577 -3.331 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.817 1.796 -2.235 1.00 0.45 H new ATOM 262 N LEU A 798 -0.975 4.322 -3.142 1.00 0.23 N ATOM 263 CA LEU A 798 0.272 4.999 -3.449 1.00 0.23 C ATOM 264 C LEU A 798 1.254 3.899 -3.738 1.00 0.21 C ATOM 265 O LEU A 798 0.873 2.729 -3.635 1.00 0.43 O ATOM 266 CB LEU A 798 0.726 5.867 -2.279 1.00 0.31 C ATOM 267 CG LEU A 798 1.412 5.117 -1.151 1.00 0.39 C ATOM 268 CD1 LEU A 798 2.894 5.417 -1.170 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.803 5.484 0.182 1.00 1.31 C ATOM 0 H LEU A 798 -0.846 3.428 -2.668 1.00 0.23 H new ATOM 0 HA LEU A 798 0.173 5.678 -4.296 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.408 6.630 -2.655 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.142 6.387 -1.874 1.00 0.31 H new ATOM 0 HG LEU A 798 1.269 4.046 -1.296 1.00 0.39 H new ATOM 0 HD11 LEU A 798 3.385 4.878 -0.360 1.00 1.30 H new ATOM 0 HD12 LEU A 798 3.317 5.102 -2.124 1.00 1.30 H new ATOM 0 HD13 LEU A 798 3.050 6.488 -1.040 1.00 1.30 H new ATOM 0 HD21 LEU A 798 1.309 4.936 0.977 1.00 1.31 H new ATOM 0 HD22 LEU A 798 0.916 6.555 0.351 1.00 1.31 H new ATOM 0 HD23 LEU A 798 -0.256 5.227 0.181 1.00 1.31 H new ATOM 281 N LYS A 799 2.492 4.190 -4.098 1.00 0.27 N ATOM 282 CA LYS A 799 3.327 3.082 -4.479 1.00 0.25 C ATOM 283 C LYS A 799 4.784 3.231 -4.073 1.00 0.23 C ATOM 284 O LYS A 799 5.385 4.306 -4.114 1.00 0.28 O ATOM 285 CB LYS A 799 3.193 2.817 -5.972 1.00 0.27 C ATOM 286 CG LYS A 799 3.850 3.878 -6.845 1.00 0.32 C ATOM 287 CD LYS A 799 3.672 3.585 -8.325 1.00 1.11 C ATOM 288 CE LYS A 799 4.368 4.626 -9.185 1.00 1.03 C ATOM 289 NZ LYS A 799 4.286 4.301 -10.633 1.00 1.78 N ATOM 0 H LYS A 799 2.913 5.118 -4.133 1.00 0.27 H new ATOM 0 HA LYS A 799 2.966 2.218 -3.921 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.635 1.847 -6.201 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.135 2.754 -6.227 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.422 4.854 -6.614 1.00 0.32 H new ATOM 0 HG3 LYS A 799 4.913 3.933 -6.611 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.072 2.597 -8.552 1.00 1.11 H new ATOM 0 HD3 LYS A 799 2.610 3.562 -8.568 1.00 1.11 H new ATOM 0 HE2 LYS A 799 3.917 5.602 -9.007 1.00 1.03 H new ATOM 0 HE3 LYS A 799 5.415 4.699 -8.889 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 4.774 5.037 -11.182 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 4.739 3.381 -10.809 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.288 4.257 -10.923 1.00 1.78 H new ATOM 303 N CYS A 800 5.280 2.082 -3.641 1.00 0.21 N ATOM 304 CA CYS A 800 6.656 1.809 -3.275 1.00 0.23 C ATOM 305 C CYS A 800 7.674 2.534 -4.156 1.00 0.21 C ATOM 306 O CYS A 800 7.810 2.243 -5.338 1.00 0.25 O ATOM 307 CB CYS A 800 6.778 0.301 -3.436 1.00 0.30 C ATOM 308 SG CYS A 800 8.117 -0.545 -2.590 1.00 0.28 S ATOM 0 H CYS A 800 4.687 1.259 -3.530 1.00 0.21 H new ATOM 0 HA CYS A 800 6.875 2.163 -2.268 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.841 -0.145 -3.103 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.871 0.088 -4.501 1.00 0.30 H new ATOM 0 HG CYS A 800 8.179 -1.777 -2.999 1.00 0.28 H new ATOM 313 N GLU A 801 8.373 3.486 -3.547 1.00 0.22 N ATOM 314 CA GLU A 801 9.502 4.192 -4.168 1.00 0.27 C ATOM 315 C GLU A 801 10.611 3.236 -4.653 1.00 0.27 C ATOM 316 O GLU A 801 11.551 3.657 -5.331 1.00 0.36 O ATOM 317 CB GLU A 801 10.059 5.195 -3.141 1.00 0.42 C ATOM 318 CG GLU A 801 11.265 5.998 -3.606 1.00 1.31 C ATOM 319 CD GLU A 801 10.974 6.863 -4.811 1.00 1.87 C ATOM 320 OE1 GLU A 801 10.076 7.722 -4.729 1.00 2.42 O ATOM 321 OE2 GLU A 801 11.662 6.705 -5.840 1.00 2.31 O ATOM 0 H GLU A 801 8.174 3.797 -2.596 1.00 0.22 H new ATOM 0 HA GLU A 801 9.143 4.708 -5.059 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.264 5.889 -2.867 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.332 4.651 -2.237 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.610 6.630 -2.788 1.00 1.31 H new ATOM 0 HG3 GLU A 801 12.079 5.314 -3.846 1.00 1.31 H new ATOM 328 N TYR A 802 10.499 1.952 -4.352 1.00 0.24 N ATOM 329 CA TYR A 802 11.515 1.007 -4.787 1.00 0.28 C ATOM 330 C TYR A 802 11.041 0.201 -6.002 1.00 0.28 C ATOM 331 O TYR A 802 11.764 0.084 -6.992 1.00 0.51 O ATOM 332 CB TYR A 802 11.937 0.079 -3.638 1.00 0.31 C ATOM 333 CG TYR A 802 12.957 -0.962 -4.047 1.00 0.42 C ATOM 334 CD1 TYR A 802 12.560 -2.194 -4.551 1.00 0.53 C ATOM 335 CD2 TYR A 802 14.319 -0.714 -3.922 1.00 0.53 C ATOM 336 CE1 TYR A 802 13.490 -3.147 -4.917 1.00 0.67 C ATOM 337 CE2 TYR A 802 15.251 -1.663 -4.287 1.00 0.67 C ATOM 338 CZ TYR A 802 14.826 -2.871 -4.815 1.00 0.72 C ATOM 339 OH TYR A 802 15.763 -3.821 -5.145 1.00 0.87 O ATOM 0 H TYR A 802 9.730 1.546 -3.819 1.00 0.24 H new ATOM 0 HA TYR A 802 12.391 1.580 -5.091 1.00 0.28 H new ATOM 0 HB2 TYR A 802 12.349 0.681 -2.828 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.054 -0.424 -3.245 1.00 0.31 H new ATOM 0 HD1 TYR A 802 11.507 -2.410 -4.658 1.00 0.53 H new ATOM 0 HD2 TYR A 802 14.653 0.237 -3.533 1.00 0.53 H new ATOM 0 HE1 TYR A 802 13.163 -4.109 -5.283 1.00 0.67 H new ATOM 0 HE2 TYR A 802 16.305 -1.465 -4.162 1.00 0.67 H new ATOM 0 HH TYR A 802 16.662 -3.453 -5.014 1.00 0.87 H new ATOM 349 N CYS A 803 9.839 -0.347 -5.938 1.00 0.28 N ATOM 350 CA CYS A 803 9.344 -1.200 -7.016 1.00 0.26 C ATOM 351 C CYS A 803 8.158 -0.588 -7.766 1.00 0.22 C ATOM 352 O CYS A 803 7.952 -0.889 -8.945 1.00 0.25 O ATOM 353 CB CYS A 803 8.992 -2.584 -6.472 1.00 0.29 C ATOM 354 SG CYS A 803 8.026 -2.540 -4.939 1.00 0.29 S ATOM 0 H CYS A 803 9.190 -0.221 -5.161 1.00 0.28 H new ATOM 0 HA CYS A 803 10.149 -1.294 -7.745 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.430 -3.130 -7.230 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.913 -3.140 -6.295 1.00 0.29 H new ATOM 0 HG CYS A 803 8.171 -1.381 -4.368 1.00 0.29 H new ATOM 359 N GLY A 804 7.382 0.263 -7.118 1.00 0.22 N ATOM 360 CA GLY A 804 6.347 0.979 -7.836 1.00 0.24 C ATOM 361 C GLY A 804 5.017 0.266 -7.801 1.00 0.23 C ATOM 362 O GLY A 804 4.137 0.537 -8.615 1.00 0.27 O ATOM 0 H GLY A 804 7.446 0.471 -6.121 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.233 1.974 -7.406 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.656 1.114 -8.873 1.00 0.24 H new ATOM 366 N LYS A 805 4.867 -0.644 -6.857 1.00 0.22 N ATOM 367 CA LYS A 805 3.623 -1.371 -6.705 1.00 0.26 C ATOM 368 C LYS A 805 2.613 -0.534 -5.938 1.00 0.20 C ATOM 369 O LYS A 805 2.939 0.053 -4.902 1.00 0.21 O ATOM 370 CB LYS A 805 3.857 -2.705 -5.996 1.00 0.39 C ATOM 371 CG LYS A 805 2.660 -3.192 -5.194 1.00 0.96 C ATOM 372 CD LYS A 805 2.930 -4.517 -4.501 1.00 1.57 C ATOM 373 CE LYS A 805 3.191 -5.635 -5.495 1.00 2.01 C ATOM 374 NZ LYS A 805 3.326 -6.946 -4.813 1.00 2.31 N ATOM 0 H LYS A 805 5.591 -0.897 -6.185 1.00 0.22 H new ATOM 0 HA LYS A 805 3.224 -1.578 -7.698 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.117 -3.460 -6.738 1.00 0.39 H new ATOM 0 HB3 LYS A 805 4.713 -2.606 -5.329 1.00 0.39 H new ATOM 0 HG2 LYS A 805 2.396 -2.442 -4.449 1.00 0.96 H new ATOM 0 HG3 LYS A 805 1.801 -3.300 -5.856 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.790 -4.412 -3.839 1.00 1.57 H new ATOM 0 HD3 LYS A 805 2.077 -4.780 -3.875 1.00 1.57 H new ATOM 0 HE2 LYS A 805 2.375 -5.681 -6.216 1.00 2.01 H new ATOM 0 HE3 LYS A 805 4.100 -5.420 -6.056 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 3.504 -7.688 -5.520 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.121 -6.909 -4.143 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 2.449 -7.161 -4.298 1.00 2.31 H new ATOM 388 N TYR A 806 1.391 -0.516 -6.442 1.00 0.18 N ATOM 389 CA TYR A 806 0.309 0.245 -5.832 1.00 0.18 C ATOM 390 C TYR A 806 -0.356 -0.577 -4.753 1.00 0.21 C ATOM 391 O TYR A 806 -0.598 -1.778 -4.919 1.00 0.26 O ATOM 392 CB TYR A 806 -0.749 0.657 -6.858 1.00 0.23 C ATOM 393 CG TYR A 806 -0.472 1.966 -7.552 1.00 0.34 C ATOM 394 CD1 TYR A 806 -0.596 3.172 -6.871 1.00 0.49 C ATOM 395 CD2 TYR A 806 -0.108 1.999 -8.889 1.00 0.50 C ATOM 396 CE1 TYR A 806 -0.359 4.373 -7.505 1.00 0.66 C ATOM 397 CE2 TYR A 806 0.128 3.197 -9.530 1.00 0.69 C ATOM 398 CZ TYR A 806 0.001 4.378 -8.835 1.00 0.72 C ATOM 399 OH TYR A 806 0.233 5.569 -9.478 1.00 0.93 O ATOM 0 H TYR A 806 1.119 -1.026 -7.283 1.00 0.18 H new ATOM 0 HA TYR A 806 0.749 1.147 -5.408 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.832 -0.128 -7.610 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.715 0.723 -6.358 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.882 3.168 -5.830 1.00 0.49 H new ATOM 0 HD2 TYR A 806 -0.008 1.073 -9.436 1.00 0.50 H new ATOM 0 HE1 TYR A 806 -0.455 5.303 -6.964 1.00 0.66 H new ATOM 0 HE2 TYR A 806 0.411 3.208 -10.572 1.00 0.69 H new ATOM 0 HH TYR A 806 0.478 5.395 -10.411 1.00 0.93 H new ATOM 409 N ALA A 807 -0.644 0.080 -3.649 1.00 0.22 N ATOM 410 CA ALA A 807 -1.228 -0.578 -2.508 1.00 0.26 C ATOM 411 C ALA A 807 -1.930 0.428 -1.617 1.00 0.24 C ATOM 412 O ALA A 807 -1.643 1.628 -1.672 1.00 0.24 O ATOM 413 CB ALA A 807 -0.145 -1.311 -1.735 1.00 0.31 C ATOM 0 H ALA A 807 -0.480 1.079 -3.521 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.969 -1.299 -2.853 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.587 -1.809 -0.872 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.324 -2.053 -2.381 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.607 -0.598 -1.397 1.00 0.31 H new ATOM 419 N PRO A 808 -2.874 -0.052 -0.799 1.00 0.25 N ATOM 420 CA PRO A 808 -3.583 0.785 0.167 1.00 0.24 C ATOM 421 C PRO A 808 -2.620 1.309 1.227 1.00 0.22 C ATOM 422 O PRO A 808 -1.850 0.542 1.808 1.00 0.24 O ATOM 423 CB PRO A 808 -4.602 -0.174 0.786 1.00 0.28 C ATOM 424 CG PRO A 808 -4.053 -1.537 0.559 1.00 0.57 C ATOM 425 CD PRO A 808 -3.303 -1.462 -0.735 1.00 0.32 C ATOM 0 HA PRO A 808 -4.045 1.663 -0.283 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.732 0.025 1.850 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.580 -0.062 0.319 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.396 -1.835 1.376 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -4.852 -2.277 0.506 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.451 -2.142 -0.746 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.935 -1.729 -1.582 1.00 0.32 H new ATOM 433 N ALA A 809 -2.644 2.624 1.422 1.00 0.22 N ATOM 434 CA ALA A 809 -1.750 3.322 2.355 1.00 0.24 C ATOM 435 C ALA A 809 -1.583 2.625 3.711 1.00 0.24 C ATOM 436 O ALA A 809 -0.524 2.721 4.329 1.00 0.29 O ATOM 437 CB ALA A 809 -2.256 4.735 2.572 1.00 0.28 C ATOM 0 H ALA A 809 -3.289 3.246 0.934 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.764 3.320 1.891 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.595 5.256 3.264 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.275 5.265 1.620 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.263 4.701 2.988 1.00 0.28 H new ATOM 443 N GLU A 810 -2.634 1.939 4.165 1.00 0.23 N ATOM 444 CA GLU A 810 -2.617 1.227 5.449 1.00 0.25 C ATOM 445 C GLU A 810 -1.565 0.121 5.465 1.00 0.26 C ATOM 446 O GLU A 810 -1.094 -0.291 6.527 1.00 0.34 O ATOM 447 CB GLU A 810 -3.989 0.616 5.761 1.00 0.31 C ATOM 448 CG GLU A 810 -4.530 -0.291 4.672 1.00 1.25 C ATOM 449 CD GLU A 810 -5.537 0.408 3.786 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.244 1.532 3.327 1.00 2.64 O ATOM 451 OE2 GLU A 810 -6.632 -0.156 3.555 1.00 2.86 O ATOM 0 H GLU A 810 -3.516 1.860 3.659 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.367 1.964 6.212 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -3.919 0.048 6.689 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.702 1.422 5.934 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -3.703 -0.654 4.061 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -4.996 -1.164 5.129 1.00 1.25 H new ATOM 458 N GLN A 811 -1.214 -0.371 4.288 1.00 0.30 N ATOM 459 CA GLN A 811 -0.241 -1.437 4.175 1.00 0.39 C ATOM 460 C GLN A 811 1.163 -0.878 4.314 1.00 0.40 C ATOM 461 O GLN A 811 2.081 -1.567 4.766 1.00 0.54 O ATOM 462 CB GLN A 811 -0.391 -2.149 2.836 1.00 0.55 C ATOM 463 CG GLN A 811 0.682 -3.193 2.585 1.00 0.79 C ATOM 464 CD GLN A 811 0.757 -3.611 1.136 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.468 -2.826 0.346 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 0.144 -4.591 0.723 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.591 -0.046 3.398 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.416 -2.156 4.975 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.370 -2.627 2.795 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.363 -1.410 2.035 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.649 -2.797 2.896 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.483 -4.069 3.202 1.00 0.79 H new ATOM 0 HE21 GLN A 811 -0.392 -5.168 1.371 1.00 0.80 H new ATOM 0 HE22 GLN A 811 0.170 -4.828 -0.269 1.00 0.80 H new ATOM 475 N PHE A 812 1.328 0.372 3.895 1.00 0.41 N ATOM 476 CA PHE A 812 2.608 1.052 3.980 1.00 0.45 C ATOM 477 C PHE A 812 3.001 1.379 5.417 1.00 0.50 C ATOM 478 O PHE A 812 3.084 2.544 5.808 1.00 0.50 O ATOM 479 CB PHE A 812 2.569 2.338 3.164 1.00 0.43 C ATOM 480 CG PHE A 812 2.575 2.117 1.680 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.409 1.760 1.023 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.737 2.265 0.942 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.402 1.557 -0.343 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.736 2.063 -0.423 1.00 0.54 C ATOM 485 CZ PHE A 812 2.603 1.706 -1.066 1.00 0.46 C ATOM 0 H PHE A 812 0.581 0.936 3.490 1.00 0.41 H new ATOM 0 HA PHE A 812 3.358 0.371 3.578 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.676 2.901 3.434 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.427 2.954 3.433 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.495 1.639 1.585 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.654 2.542 1.440 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.488 1.287 -0.851 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.650 2.192 -0.983 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.617 1.535 -2.132 1.00 0.46 H new ATOM 495 N ARG A 813 3.274 0.337 6.179 1.00 0.61 N ATOM 496 CA ARG A 813 3.758 0.468 7.544 1.00 0.70 C ATOM 497 C ARG A 813 5.227 0.879 7.544 1.00 0.61 C ATOM 498 O ARG A 813 5.834 1.068 8.596 1.00 1.07 O ATOM 499 CB ARG A 813 3.572 -0.856 8.290 1.00 0.98 C ATOM 500 CG ARG A 813 2.161 -1.414 8.166 1.00 1.09 C ATOM 501 CD ARG A 813 1.898 -2.531 9.160 1.00 1.43 C ATOM 502 NE ARG A 813 2.921 -3.573 9.110 1.00 2.25 N ATOM 503 CZ ARG A 813 3.340 -4.251 10.176 1.00 3.06 C ATOM 504 NH1 ARG A 813 2.820 -4.004 11.369 1.00 3.30 N ATOM 505 NH2 ARG A 813 4.277 -5.179 10.047 1.00 4.06 N ATOM 0 H ARG A 813 3.167 -0.629 5.869 1.00 0.61 H new ATOM 0 HA ARG A 813 3.184 1.242 8.054 1.00 0.70 H new ATOM 0 HB2 ARG A 813 4.282 -1.588 7.903 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.808 -0.709 9.344 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.440 -0.612 8.324 1.00 1.09 H new ATOM 0 HG3 ARG A 813 2.007 -1.787 7.153 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.855 -2.115 10.167 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.923 -2.973 8.956 1.00 1.43 H new ATOM 0 HE ARG A 813 3.338 -3.794 8.206 1.00 2.25 H new ATOM 0 HH11 ARG A 813 2.096 -3.293 11.473 1.00 3.30 H new ATOM 0 HH12 ARG A 813 3.143 -4.525 12.184 1.00 3.30 H new ATOM 0 HH21 ARG A 813 4.678 -5.375 9.130 1.00 4.06 H new ATOM 0 HH22 ARG A 813 4.597 -5.698 10.865 1.00 4.06 H new ATOM 519 N GLY A 814 5.787 1.032 6.349 1.00 1.42 N ATOM 520 CA GLY A 814 7.122 1.571 6.210 1.00 1.49 C ATOM 521 C GLY A 814 7.090 3.070 5.957 1.00 1.28 C ATOM 522 O GLY A 814 7.740 3.565 5.035 1.00 2.06 O ATOM 0 H GLY A 814 5.333 0.789 5.468 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.695 1.365 7.114 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.634 1.072 5.387 1.00 1.49 H new ATOM 526 N SER A 815 6.284 3.775 6.759 1.00 0.54 N ATOM 527 CA SER A 815 6.172 5.236 6.696 1.00 0.73 C ATOM 528 C SER A 815 5.720 5.725 5.315 1.00 0.74 C ATOM 529 O SER A 815 6.108 6.806 4.871 1.00 1.58 O ATOM 530 CB SER A 815 7.499 5.895 7.090 1.00 1.16 C ATOM 531 OG SER A 815 8.020 5.335 8.290 1.00 1.93 O ATOM 0 H SER A 815 5.691 3.348 7.470 1.00 0.54 H new ATOM 0 HA SER A 815 5.403 5.530 7.410 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.222 5.770 6.284 1.00 1.16 H new ATOM 0 HB3 SER A 815 7.350 6.967 7.221 1.00 1.16 H new ATOM 0 HG SER A 815 8.867 5.774 8.515 1.00 1.93 H new ATOM 537 N LYS A 816 4.896 4.908 4.651 1.00 0.63 N ATOM 538 CA LYS A 816 4.204 5.306 3.421 1.00 0.54 C ATOM 539 C LYS A 816 5.178 5.814 2.365 1.00 0.54 C ATOM 540 O LYS A 816 4.970 6.857 1.743 1.00 0.77 O ATOM 541 CB LYS A 816 3.110 6.335 3.727 1.00 0.68 C ATOM 542 CG LYS A 816 2.026 5.776 4.641 1.00 0.87 C ATOM 543 CD LYS A 816 0.854 6.726 4.809 1.00 1.16 C ATOM 544 CE LYS A 816 -0.223 6.099 5.680 1.00 1.24 C ATOM 545 NZ LYS A 816 -1.442 6.943 5.764 1.00 1.66 N ATOM 0 H LYS A 816 4.690 3.955 4.950 1.00 0.63 H new ATOM 0 HA LYS A 816 3.724 4.421 3.004 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.560 7.211 4.195 1.00 0.68 H new ATOM 0 HB3 LYS A 816 2.658 6.669 2.793 1.00 0.68 H new ATOM 0 HG2 LYS A 816 1.667 4.830 4.235 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.457 5.560 5.619 1.00 0.87 H new ATOM 0 HD2 LYS A 816 1.196 7.658 5.259 1.00 1.16 H new ATOM 0 HD3 LYS A 816 0.439 6.977 3.833 1.00 1.16 H new ATOM 0 HE2 LYS A 816 -0.488 5.121 5.279 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.173 5.936 6.682 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -2.147 6.475 6.368 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 -1.197 7.868 6.171 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -1.837 7.078 4.811 1.00 1.66 H new ATOM 559 N ARG A 817 6.222 5.030 2.149 1.00 0.44 N ATOM 560 CA ARG A 817 7.247 5.312 1.154 1.00 0.44 C ATOM 561 C ARG A 817 7.630 4.003 0.476 1.00 0.33 C ATOM 562 O ARG A 817 7.918 3.961 -0.721 1.00 0.34 O ATOM 563 CB ARG A 817 8.491 5.929 1.807 1.00 0.52 C ATOM 564 CG ARG A 817 8.270 7.314 2.392 1.00 0.74 C ATOM 565 CD ARG A 817 7.870 8.314 1.321 1.00 1.10 C ATOM 566 NE ARG A 817 7.793 9.677 1.843 1.00 1.63 N ATOM 567 CZ ARG A 817 7.672 10.758 1.075 1.00 2.30 C ATOM 568 NH1 ARG A 817 7.494 10.630 -0.236 1.00 2.59 N ATOM 569 NH2 ARG A 817 7.691 11.963 1.626 1.00 3.20 N ATOM 0 H ARG A 817 6.385 4.167 2.667 1.00 0.44 H new ATOM 0 HA ARG A 817 6.855 6.024 0.428 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.839 5.265 2.598 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.287 5.984 1.064 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.494 7.268 3.156 1.00 0.74 H new ATOM 0 HG3 ARG A 817 9.182 7.652 2.884 1.00 0.74 H new ATOM 0 HD2 ARG A 817 8.592 8.279 0.505 1.00 1.10 H new ATOM 0 HD3 ARG A 817 6.904 8.031 0.904 1.00 1.10 H new ATOM 0 HE ARG A 817 7.834 9.808 2.854 1.00 1.63 H new ATOM 0 HH11 ARG A 817 7.450 9.702 -0.656 1.00 2.59 H new ATOM 0 HH12 ARG A 817 7.402 11.460 -0.822 1.00 2.59 H new ATOM 0 HH21 ARG A 817 7.798 12.060 2.636 1.00 3.20 H new ATOM 0 HH22 ARG A 817 7.599 12.793 1.040 1.00 3.20 H new ATOM 583 N PHE A 818 7.608 2.928 1.258 1.00 0.28 N ATOM 584 CA PHE A 818 7.863 1.587 0.754 1.00 0.27 C ATOM 585 C PHE A 818 6.795 0.648 1.290 1.00 0.33 C ATOM 586 O PHE A 818 6.426 0.733 2.466 1.00 0.52 O ATOM 587 CB PHE A 818 9.248 1.110 1.187 1.00 0.25 C ATOM 588 CG PHE A 818 10.362 1.958 0.641 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.855 1.740 -0.634 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.903 2.985 1.398 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.870 2.528 -1.142 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.915 3.777 0.894 1.00 0.44 C ATOM 593 CZ PHE A 818 12.398 3.548 -0.377 1.00 0.40 C ATOM 0 H PHE A 818 7.413 2.964 2.258 1.00 0.28 H new ATOM 0 HA PHE A 818 7.831 1.596 -0.335 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.301 1.108 2.276 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.390 0.080 0.859 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.442 0.946 -1.238 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.528 3.168 2.394 1.00 0.36 H new ATOM 0 HE1 PHE A 818 12.250 2.346 -2.137 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.328 4.575 1.494 1.00 0.44 H new ATOM 0 HZ PHE A 818 13.189 4.167 -0.774 1.00 0.40 H new ATOM 603 N CYS A 819 6.272 -0.217 0.437 1.00 0.27 N ATOM 604 CA CYS A 819 5.156 -1.044 0.822 1.00 0.31 C ATOM 605 C CYS A 819 5.594 -2.178 1.749 1.00 0.50 C ATOM 606 O CYS A 819 6.226 -3.132 1.296 1.00 1.36 O ATOM 607 CB CYS A 819 4.478 -1.597 -0.436 1.00 0.45 C ATOM 608 SG CYS A 819 5.609 -2.089 -1.753 1.00 0.47 S ATOM 0 H CYS A 819 6.603 -0.360 -0.517 1.00 0.27 H new ATOM 0 HA CYS A 819 4.443 -0.434 1.377 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.872 -2.459 -0.156 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.796 -0.841 -0.826 1.00 0.45 H new ATOM 0 HG CYS A 819 6.663 -1.328 -1.727 1.00 0.47 H new ATOM 613 N SER A 820 5.308 -2.051 3.042 1.00 0.53 N ATOM 614 CA SER A 820 5.312 -3.180 3.971 1.00 0.40 C ATOM 615 C SER A 820 6.728 -3.390 4.545 1.00 0.43 C ATOM 616 O SER A 820 7.534 -2.456 4.561 1.00 0.53 O ATOM 617 CB SER A 820 4.760 -4.446 3.295 1.00 0.61 C ATOM 618 OG SER A 820 4.609 -5.511 4.220 1.00 1.18 O ATOM 0 H SER A 820 5.066 -1.161 3.477 1.00 0.53 H new ATOM 0 HA SER A 820 4.650 -2.957 4.808 1.00 0.40 H new ATOM 0 HB2 SER A 820 3.797 -4.223 2.836 1.00 0.61 H new ATOM 0 HB3 SER A 820 5.432 -4.753 2.493 1.00 0.61 H new ATOM 0 HG SER A 820 4.255 -6.299 3.757 1.00 1.18 H new ATOM 624 N MET A 821 7.046 -4.608 4.974 1.00 0.44 N ATOM 625 CA MET A 821 8.318 -4.892 5.646 1.00 0.45 C ATOM 626 C MET A 821 9.440 -5.156 4.645 1.00 0.37 C ATOM 627 O MET A 821 10.423 -4.413 4.589 1.00 0.33 O ATOM 628 CB MET A 821 8.160 -6.116 6.553 1.00 0.61 C ATOM 629 CG MET A 821 7.353 -5.850 7.814 1.00 0.98 C ATOM 630 SD MET A 821 8.385 -5.431 9.240 1.00 1.57 S ATOM 631 CE MET A 821 9.155 -3.904 8.703 1.00 2.10 C ATOM 0 H MET A 821 6.439 -5.421 4.869 1.00 0.44 H new ATOM 0 HA MET A 821 8.584 -4.014 6.235 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.680 -6.915 5.988 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.149 -6.476 6.836 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.654 -5.035 7.626 1.00 0.98 H new ATOM 0 HG3 MET A 821 6.758 -6.732 8.050 1.00 0.98 H new ATOM 0 HE1 MET A 821 9.614 -3.408 9.558 1.00 2.10 H new ATOM 0 HE2 MET A 821 9.919 -4.124 7.958 1.00 2.10 H new ATOM 0 HE3 MET A 821 8.400 -3.250 8.266 1.00 2.10 H new ATOM 641 N THR A 822 9.266 -6.215 3.864 1.00 0.41 N ATOM 642 CA THR A 822 10.209 -6.628 2.823 1.00 0.41 C ATOM 643 C THR A 822 10.703 -5.458 1.968 1.00 0.35 C ATOM 644 O THR A 822 11.892 -5.354 1.683 1.00 0.37 O ATOM 645 CB THR A 822 9.524 -7.654 1.903 1.00 0.53 C ATOM 646 OG1 THR A 822 8.632 -8.470 2.679 1.00 0.73 O ATOM 647 CG2 THR A 822 10.546 -8.541 1.210 1.00 0.77 C ATOM 0 H THR A 822 8.451 -6.825 3.935 1.00 0.41 H new ATOM 0 HA THR A 822 11.075 -7.057 3.326 1.00 0.41 H new ATOM 0 HB THR A 822 8.968 -7.111 1.139 1.00 0.53 H new ATOM 0 HG1 THR A 822 7.726 -8.099 2.634 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.031 -9.255 0.567 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.213 -7.925 0.607 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.127 -9.080 1.958 1.00 0.77 H new ATOM 655 N CYS A 823 9.808 -4.586 1.566 1.00 0.33 N ATOM 656 CA CYS A 823 10.181 -3.458 0.730 1.00 0.30 C ATOM 657 C CYS A 823 10.914 -2.369 1.501 1.00 0.25 C ATOM 658 O CYS A 823 11.901 -1.815 1.012 1.00 0.30 O ATOM 659 CB CYS A 823 8.953 -2.917 0.038 1.00 0.31 C ATOM 660 SG CYS A 823 8.336 -4.078 -1.201 1.00 0.62 S ATOM 0 H CYS A 823 8.817 -4.632 1.801 1.00 0.33 H new ATOM 0 HA CYS A 823 10.888 -3.815 -0.019 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.174 -2.720 0.775 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.190 -1.965 -0.438 1.00 0.31 H new ATOM 0 HG CYS A 823 7.224 -3.628 -1.702 1.00 0.62 H new ATOM 665 N ALA A 824 10.432 -2.053 2.697 1.00 0.21 N ATOM 666 CA ALA A 824 11.073 -1.044 3.522 1.00 0.23 C ATOM 667 C ALA A 824 12.504 -1.442 3.865 1.00 0.26 C ATOM 668 O ALA A 824 13.418 -0.619 3.787 1.00 0.32 O ATOM 669 CB ALA A 824 10.274 -0.800 4.783 1.00 0.26 C ATOM 0 H ALA A 824 9.604 -2.480 3.113 1.00 0.21 H new ATOM 0 HA ALA A 824 11.109 -0.117 2.950 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.771 -0.041 5.387 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.274 -0.456 4.519 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.201 -1.727 5.352 1.00 0.26 H new ATOM 675 N LYS A 825 12.702 -2.704 4.244 1.00 0.26 N ATOM 676 CA LYS A 825 14.035 -3.189 4.586 1.00 0.38 C ATOM 677 C LYS A 825 14.929 -3.184 3.346 1.00 0.41 C ATOM 678 O LYS A 825 16.138 -2.959 3.418 1.00 0.49 O ATOM 679 CB LYS A 825 13.942 -4.602 5.209 1.00 0.49 C ATOM 680 CG LYS A 825 13.469 -5.706 4.267 1.00 1.13 C ATOM 681 CD LYS A 825 14.620 -6.359 3.510 1.00 1.92 C ATOM 682 CE LYS A 825 15.536 -7.147 4.438 1.00 2.14 C ATOM 683 NZ LYS A 825 14.872 -8.361 4.986 1.00 2.60 N ATOM 0 H LYS A 825 11.963 -3.402 4.321 1.00 0.26 H new ATOM 0 HA LYS A 825 14.482 -2.525 5.325 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.924 -4.875 5.596 1.00 0.49 H new ATOM 0 HB3 LYS A 825 13.264 -4.560 6.061 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.938 -6.466 4.840 1.00 1.13 H new ATOM 0 HG3 LYS A 825 12.758 -5.290 3.553 1.00 1.13 H new ATOM 0 HD2 LYS A 825 14.220 -7.024 2.744 1.00 1.92 H new ATOM 0 HD3 LYS A 825 15.198 -5.591 2.995 1.00 1.92 H new ATOM 0 HE2 LYS A 825 16.435 -7.440 3.895 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.855 -6.507 5.261 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.573 -8.944 5.486 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.122 -8.077 5.648 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.456 -8.911 4.207 1.00 2.60 H new ATOM 697 N ARG A 826 14.285 -3.405 2.204 1.00 0.39 N ATOM 698 CA ARG A 826 14.956 -3.560 0.920 1.00 0.51 C ATOM 699 C ARG A 826 15.580 -2.248 0.457 1.00 0.52 C ATOM 700 O ARG A 826 16.508 -2.236 -0.351 1.00 0.65 O ATOM 701 CB ARG A 826 13.925 -4.035 -0.101 1.00 0.61 C ATOM 702 CG ARG A 826 14.513 -4.643 -1.362 1.00 0.77 C ATOM 703 CD ARG A 826 13.430 -5.316 -2.188 1.00 1.19 C ATOM 704 NE ARG A 826 13.945 -5.898 -3.424 1.00 1.87 N ATOM 705 CZ ARG A 826 13.199 -6.601 -4.278 1.00 2.68 C ATOM 706 NH1 ARG A 826 11.932 -6.875 -3.989 1.00 3.04 N ATOM 707 NH2 ARG A 826 13.727 -7.060 -5.401 1.00 3.53 N ATOM 0 H ARG A 826 13.270 -3.482 2.145 1.00 0.39 H new ATOM 0 HA ARG A 826 15.762 -4.287 1.021 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.277 -4.772 0.373 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.295 -3.190 -0.381 1.00 0.61 H new ATOM 0 HG2 ARG A 826 14.999 -3.867 -1.953 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.281 -5.370 -1.097 1.00 0.77 H new ATOM 0 HD2 ARG A 826 12.957 -6.097 -1.593 1.00 1.19 H new ATOM 0 HD3 ARG A 826 12.657 -4.587 -2.429 1.00 1.19 H new ATOM 0 HE ARG A 826 14.931 -5.759 -3.647 1.00 1.87 H new ATOM 0 HH11 ARG A 826 11.527 -6.548 -3.112 1.00 3.04 H new ATOM 0 HH12 ARG A 826 11.364 -7.413 -4.644 1.00 3.04 H new ATOM 0 HH21 ARG A 826 14.707 -6.877 -5.616 1.00 3.53 H new ATOM 0 HH22 ARG A 826 13.154 -7.597 -6.052 1.00 3.53 H new ATOM 721 N TYR A 827 15.051 -1.146 0.981 1.00 0.40 N ATOM 722 CA TYR A 827 15.536 0.190 0.650 1.00 0.45 C ATOM 723 C TYR A 827 17.023 0.354 0.949 1.00 0.77 C ATOM 724 O TYR A 827 17.734 1.084 0.257 1.00 1.15 O ATOM 725 CB TYR A 827 14.729 1.217 1.455 1.00 0.43 C ATOM 726 CG TYR A 827 15.418 2.556 1.644 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.538 3.448 0.583 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.943 2.930 2.876 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.159 4.671 0.744 1.00 1.12 C ATOM 730 CE2 TYR A 827 16.566 4.152 3.044 1.00 1.13 C ATOM 731 CZ TYR A 827 16.691 5.005 2.004 1.00 1.21 C ATOM 732 OH TYR A 827 17.286 6.240 2.134 1.00 1.49 O ATOM 0 H TYR A 827 14.277 -1.154 1.645 1.00 0.40 H new ATOM 0 HA TYR A 827 15.404 0.347 -0.421 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.775 1.382 0.955 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.506 0.796 2.436 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.138 3.179 -0.384 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.863 2.255 3.715 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.235 5.360 -0.084 1.00 1.12 H new ATOM 0 HE2 TYR A 827 16.956 4.427 4.013 1.00 1.13 H new ATOM 0 HH TYR A 827 17.612 6.351 3.051 1.00 1.49 H new