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 -155:sc= -0.0247! USER MOD Set 1.2: A 803 CYS SG : rot -22:sc= 0.73 USER MOD Set 1.3: A 819 CYS SG : rot -23:sc= -3.67! USER MOD Set 1.4: A 823 CYS SG : rot 163:sc= 0.537 USER MOD Single : A 796 ASN : amide:sc= 0.416 K(o=0.42,f=-0.55) USER MOD Single : A 799 LYS NZ :NH3+ 166:sc= 1.28 (180deg=0.953) USER MOD Single : A 802 TYR OH : rot 30: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= -1.22 F(o=-2.9,f=-1.2) USER MOD Single : A 815 SER OG : rot 180:sc= -1.24 USER MOD Single : A 816 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0236) USER MOD Single : A 820 SER OG : rot 180:sc= 0 USER MOD Single : A 821 MET CE :methyl -129:sc= -0.484 (180deg=-1.92!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.00603 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 -7.341 4.101 -1.158 1.00 0.66 N ATOM 230 CA ASN A 796 -6.471 5.205 -1.536 1.00 0.56 C ATOM 231 C ASN A 796 -5.086 4.648 -1.790 1.00 0.43 C ATOM 232 O ASN A 796 -4.381 4.241 -0.863 1.00 0.44 O ATOM 233 CB ASN A 796 -6.439 6.313 -0.458 1.00 0.75 C ATOM 234 CG ASN A 796 -5.877 5.889 0.905 1.00 0.93 C ATOM 235 OD1 ASN A 796 -5.248 6.688 1.596 1.00 1.68 O ATOM 236 ND2 ASN A 796 -6.113 4.649 1.320 1.00 1.01 N ATOM 0 HA ASN A 796 -6.858 5.675 -2.440 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.844 7.145 -0.834 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.453 6.686 -0.314 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.770 4.342 2.230 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -6.637 4.004 0.729 1.00 1.01 H new ATOM 243 N LEU A 797 -4.712 4.553 -3.052 1.00 0.40 N ATOM 244 CA LEU A 797 -3.522 3.831 -3.400 1.00 0.32 C ATOM 245 C LEU A 797 -2.388 4.782 -3.750 1.00 0.30 C ATOM 246 O LEU A 797 -2.592 5.842 -4.345 1.00 0.38 O ATOM 247 CB LEU A 797 -3.803 2.894 -4.574 1.00 0.38 C ATOM 248 CG LEU A 797 -5.159 2.173 -4.533 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.333 1.303 -5.767 1.00 0.55 C ATOM 250 CD2 LEU A 797 -5.305 1.334 -3.272 1.00 0.45 C ATOM 0 H LEU A 797 -5.214 4.964 -3.839 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.216 3.242 -2.536 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.745 3.469 -5.498 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -3.013 2.144 -4.615 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.940 2.933 -4.522 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.298 0.799 -5.723 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.289 1.926 -6.660 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.537 0.560 -5.803 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -6.276 0.838 -3.275 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.514 0.584 -3.240 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.230 1.978 -2.396 1.00 0.45 H new ATOM 262 N LEU A 798 -1.211 4.362 -3.376 1.00 0.23 N ATOM 263 CA LEU A 798 0.042 5.024 -3.700 1.00 0.23 C ATOM 264 C LEU A 798 1.031 3.907 -3.878 1.00 0.21 C ATOM 265 O LEU A 798 0.633 2.740 -3.778 1.00 0.43 O ATOM 266 CB LEU A 798 0.494 5.987 -2.591 1.00 0.31 C ATOM 267 CG LEU A 798 1.134 5.330 -1.361 1.00 0.39 C ATOM 268 CD1 LEU A 798 1.560 6.376 -0.354 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.179 4.342 -0.729 1.00 1.31 C ATOM 0 H LEU A 798 -1.083 3.519 -2.816 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.056 5.642 -4.592 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.208 6.693 -3.016 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.370 6.566 -2.263 1.00 0.31 H new ATOM 0 HG LEU A 798 2.023 4.790 -1.687 1.00 0.39 H new ATOM 0 HD11 LEU A 798 2.011 5.887 0.510 1.00 1.30 H new ATOM 0 HD12 LEU A 798 2.287 7.047 -0.812 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.689 6.948 -0.033 1.00 1.30 H new ATOM 0 HD21 LEU A 798 0.650 3.886 0.142 1.00 1.31 H new ATOM 0 HD22 LEU A 798 -0.729 4.860 -0.420 1.00 1.31 H new ATOM 0 HD23 LEU A 798 -0.074 3.567 -1.452 1.00 1.31 H new ATOM 281 N LYS A 799 2.294 4.182 -4.125 1.00 0.27 N ATOM 282 CA LYS A 799 3.150 3.056 -4.379 1.00 0.25 C ATOM 283 C LYS A 799 4.570 3.196 -3.884 1.00 0.23 C ATOM 284 O LYS A 799 5.192 4.258 -3.899 1.00 0.28 O ATOM 285 CB LYS A 799 3.092 2.680 -5.854 1.00 0.27 C ATOM 286 CG LYS A 799 3.460 3.809 -6.811 1.00 0.32 C ATOM 287 CD LYS A 799 4.956 3.925 -7.051 1.00 1.11 C ATOM 288 CE LYS A 799 5.255 4.946 -8.139 1.00 1.03 C ATOM 289 NZ LYS A 799 6.713 5.183 -8.302 1.00 1.78 N ATOM 0 H LYS A 799 2.723 5.107 -4.154 1.00 0.27 H new ATOM 0 HA LYS A 799 2.752 2.239 -3.777 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.764 1.840 -6.028 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.085 2.336 -6.089 1.00 0.27 H new ATOM 0 HG2 LYS A 799 2.957 3.647 -7.764 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.088 4.752 -6.410 1.00 0.32 H new ATOM 0 HD2 LYS A 799 5.455 4.216 -6.127 1.00 1.11 H new ATOM 0 HD3 LYS A 799 5.359 2.954 -7.338 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.837 4.600 -9.084 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.761 5.887 -7.898 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 6.885 5.692 -9.193 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 7.063 5.752 -7.505 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 7.213 4.271 -8.322 1.00 1.78 H new ATOM 303 N CYS A 800 5.008 2.049 -3.398 1.00 0.21 N ATOM 304 CA CYS A 800 6.347 1.773 -2.929 1.00 0.23 C ATOM 305 C CYS A 800 7.401 2.306 -3.891 1.00 0.21 C ATOM 306 O CYS A 800 7.630 1.725 -4.944 1.00 0.25 O ATOM 307 CB CYS A 800 6.397 0.251 -2.832 1.00 0.30 C ATOM 308 SG CYS A 800 7.978 -0.534 -2.474 1.00 0.28 S ATOM 0 H CYS A 800 4.397 1.236 -3.317 1.00 0.21 H new ATOM 0 HA CYS A 800 6.562 2.260 -1.978 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.692 -0.056 -2.059 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.032 -0.154 -3.776 1.00 0.30 H new ATOM 0 HG CYS A 800 7.970 -1.752 -2.928 1.00 0.28 H new ATOM 313 N GLU A 801 8.035 3.412 -3.515 1.00 0.22 N ATOM 314 CA GLU A 801 9.049 4.065 -4.349 1.00 0.27 C ATOM 315 C GLU A 801 10.300 3.219 -4.585 1.00 0.27 C ATOM 316 O GLU A 801 11.309 3.730 -5.074 1.00 0.36 O ATOM 317 CB GLU A 801 9.449 5.405 -3.740 1.00 0.42 C ATOM 318 CG GLU A 801 8.534 6.537 -4.149 1.00 1.31 C ATOM 319 CD GLU A 801 8.411 6.639 -5.655 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.456 6.685 -6.344 1.00 2.31 O ATOM 321 OE2 GLU A 801 7.273 6.641 -6.162 1.00 2.42 O ATOM 0 H GLU A 801 7.864 3.883 -2.627 1.00 0.22 H new ATOM 0 HA GLU A 801 8.583 4.209 -5.324 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.448 5.319 -2.653 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.469 5.644 -4.040 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.547 6.384 -3.712 1.00 1.31 H new ATOM 0 HG3 GLU A 801 8.916 7.477 -3.750 1.00 1.31 H new ATOM 328 N TYR A 802 10.243 1.946 -4.251 1.00 0.24 N ATOM 329 CA TYR A 802 11.353 1.051 -4.533 1.00 0.28 C ATOM 330 C TYR A 802 11.008 0.156 -5.726 1.00 0.28 C ATOM 331 O TYR A 802 11.840 -0.072 -6.603 1.00 0.51 O ATOM 332 CB TYR A 802 11.706 0.217 -3.291 1.00 0.31 C ATOM 333 CG TYR A 802 13.013 -0.528 -3.406 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.216 0.157 -3.523 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.045 -1.913 -3.390 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.413 -0.522 -3.623 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.238 -2.598 -3.490 1.00 0.67 C ATOM 338 CZ TYR A 802 15.419 -1.899 -3.604 1.00 0.72 C ATOM 339 OH TYR A 802 16.610 -2.582 -3.703 1.00 0.87 O ATOM 0 H TYR A 802 9.447 1.508 -3.787 1.00 0.24 H new ATOM 0 HA TYR A 802 12.231 1.643 -4.791 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.750 0.876 -2.424 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.906 -0.500 -3.107 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.214 1.237 -3.536 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.121 -2.465 -3.298 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.340 0.024 -3.716 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.246 -3.678 -3.479 1.00 0.67 H new ATOM 0 HH TYR A 802 17.330 -2.043 -3.313 1.00 0.87 H new ATOM 349 N CYS A 803 9.776 -0.337 -5.761 1.00 0.28 N ATOM 350 CA CYS A 803 9.336 -1.206 -6.848 1.00 0.26 C ATOM 351 C CYS A 803 8.165 -0.623 -7.655 1.00 0.22 C ATOM 352 O CYS A 803 7.994 -0.975 -8.821 1.00 0.25 O ATOM 353 CB CYS A 803 8.978 -2.585 -6.293 1.00 0.29 C ATOM 354 SG CYS A 803 7.927 -2.522 -4.815 1.00 0.29 S ATOM 0 H CYS A 803 9.066 -0.152 -5.053 1.00 0.28 H new ATOM 0 HA CYS A 803 10.168 -1.293 -7.546 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.468 -3.158 -7.067 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.896 -3.121 -6.053 1.00 0.29 H new ATOM 0 HG CYS A 803 8.058 -1.364 -4.238 1.00 0.29 H new ATOM 359 N GLY A 804 7.367 0.255 -7.069 1.00 0.22 N ATOM 360 CA GLY A 804 6.316 0.899 -7.834 1.00 0.24 C ATOM 361 C GLY A 804 4.990 0.179 -7.735 1.00 0.23 C ATOM 362 O GLY A 804 4.102 0.385 -8.559 1.00 0.27 O ATOM 0 H GLY A 804 7.425 0.532 -6.089 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.194 1.924 -7.483 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.617 0.954 -8.880 1.00 0.24 H new ATOM 366 N LYS A 805 4.852 -0.670 -6.733 1.00 0.22 N ATOM 367 CA LYS A 805 3.637 -1.449 -6.551 1.00 0.26 C ATOM 368 C LYS A 805 2.574 -0.627 -5.840 1.00 0.20 C ATOM 369 O LYS A 805 2.812 -0.092 -4.753 1.00 0.21 O ATOM 370 CB LYS A 805 3.942 -2.722 -5.769 1.00 0.39 C ATOM 371 CG LYS A 805 4.919 -3.641 -6.484 1.00 0.96 C ATOM 372 CD LYS A 805 4.356 -4.132 -7.806 1.00 1.57 C ATOM 373 CE LYS A 805 5.418 -4.836 -8.634 1.00 2.01 C ATOM 374 NZ LYS A 805 4.846 -5.436 -9.866 1.00 2.31 N ATOM 0 H LYS A 805 5.570 -0.839 -6.028 1.00 0.22 H new ATOM 0 HA LYS A 805 3.252 -1.726 -7.532 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.351 -2.454 -4.795 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.012 -3.261 -5.587 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.855 -3.112 -6.660 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.150 -4.494 -5.847 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.527 -4.814 -7.619 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.954 -3.289 -8.368 1.00 1.57 H new ATOM 0 HE2 LYS A 805 6.199 -4.125 -8.904 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.889 -5.615 -8.035 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 5.600 -5.907 -10.405 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 4.118 -6.132 -9.607 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.418 -4.689 -10.450 1.00 2.31 H new ATOM 388 N TYR A 806 1.396 -0.562 -6.449 1.00 0.18 N ATOM 389 CA TYR A 806 0.305 0.271 -5.955 1.00 0.18 C ATOM 390 C TYR A 806 -0.542 -0.508 -4.973 1.00 0.21 C ATOM 391 O TYR A 806 -0.939 -1.650 -5.231 1.00 0.26 O ATOM 392 CB TYR A 806 -0.576 0.776 -7.099 1.00 0.23 C ATOM 393 CG TYR A 806 0.078 1.813 -7.978 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.984 1.451 -8.968 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.223 3.159 -7.824 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.573 2.405 -9.774 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.359 4.114 -8.627 1.00 0.66 C ATOM 398 CZ TYR A 806 1.257 3.734 -9.599 1.00 0.72 C ATOM 399 OH TYR A 806 1.837 4.690 -10.399 1.00 0.93 O ATOM 0 H TYR A 806 1.170 -1.083 -7.296 1.00 0.18 H new ATOM 0 HA TYR A 806 0.748 1.133 -5.456 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.870 -0.073 -7.716 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.490 1.197 -6.679 1.00 0.23 H new ATOM 0 HD1 TYR A 806 1.231 0.409 -9.109 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.925 3.462 -7.062 1.00 0.49 H new ATOM 0 HE1 TYR A 806 2.278 2.111 -10.538 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.112 5.157 -8.495 1.00 0.66 H new ATOM 0 HH TYR A 806 1.504 5.576 -10.144 1.00 0.93 H new ATOM 409 N ALA A 807 -0.812 0.124 -3.850 1.00 0.22 N ATOM 410 CA ALA A 807 -1.503 -0.522 -2.757 1.00 0.26 C ATOM 411 C ALA A 807 -2.093 0.522 -1.821 1.00 0.24 C ATOM 412 O ALA A 807 -1.761 1.703 -1.931 1.00 0.24 O ATOM 413 CB ALA A 807 -0.522 -1.426 -2.030 1.00 0.31 C ATOM 0 H ALA A 807 -0.559 1.096 -3.671 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.328 -1.125 -3.136 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -1.029 -1.921 -1.202 1.00 0.31 H new ATOM 0 HB2 ALA A 807 -0.138 -2.176 -2.721 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.305 -0.830 -1.645 1.00 0.31 H new ATOM 419 N PRO A 808 -2.970 0.121 -0.882 1.00 0.25 N ATOM 420 CA PRO A 808 -3.590 1.064 0.036 1.00 0.24 C ATOM 421 C PRO A 808 -2.581 1.604 1.033 1.00 0.22 C ATOM 422 O PRO A 808 -1.803 0.848 1.617 1.00 0.24 O ATOM 423 CB PRO A 808 -4.664 0.244 0.752 1.00 0.28 C ATOM 424 CG PRO A 808 -4.250 -1.181 0.610 1.00 0.57 C ATOM 425 CD PRO A 808 -3.385 -1.273 -0.619 1.00 0.32 C ATOM 0 HA PRO A 808 -3.997 1.932 -0.482 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.737 0.527 1.802 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.645 0.412 0.308 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.702 -1.512 1.492 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.122 -1.828 0.516 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.523 -1.919 -0.451 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.936 -1.689 -1.462 1.00 0.32 H new ATOM 433 N ALA A 809 -2.595 2.925 1.180 1.00 0.22 N ATOM 434 CA ALA A 809 -1.715 3.648 2.110 1.00 0.24 C ATOM 435 C ALA A 809 -1.560 2.966 3.476 1.00 0.24 C ATOM 436 O ALA A 809 -0.536 3.134 4.135 1.00 0.29 O ATOM 437 CB ALA A 809 -2.238 5.066 2.300 1.00 0.28 C ATOM 0 H ALA A 809 -3.221 3.535 0.655 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.723 3.654 1.659 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.587 5.604 2.989 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.253 5.580 1.339 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.248 5.030 2.708 1.00 0.28 H new ATOM 443 N GLU A 810 -2.579 2.213 3.885 1.00 0.23 N ATOM 444 CA GLU A 810 -2.593 1.531 5.179 1.00 0.25 C ATOM 445 C GLU A 810 -1.447 0.521 5.333 1.00 0.26 C ATOM 446 O GLU A 810 -0.876 0.390 6.413 1.00 0.34 O ATOM 447 CB GLU A 810 -3.933 0.818 5.379 1.00 0.31 C ATOM 448 CG GLU A 810 -4.181 0.397 6.819 1.00 1.25 C ATOM 449 CD GLU A 810 -4.309 1.579 7.766 1.00 2.13 C ATOM 450 OE1 GLU A 810 -4.188 2.737 7.308 1.00 2.64 O ATOM 451 OE2 GLU A 810 -4.559 1.357 8.969 1.00 2.86 O ATOM 0 H GLU A 810 -3.420 2.058 3.328 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.454 2.298 5.941 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.739 1.477 5.056 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.967 -0.064 4.739 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.092 -0.200 6.866 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.363 -0.242 7.152 1.00 1.25 H new ATOM 458 N GLN A 811 -1.103 -0.186 4.256 1.00 0.30 N ATOM 459 CA GLN A 811 -0.091 -1.224 4.331 1.00 0.39 C ATOM 460 C GLN A 811 1.285 -0.587 4.374 1.00 0.40 C ATOM 461 O GLN A 811 2.256 -1.207 4.809 1.00 0.54 O ATOM 462 CB GLN A 811 -0.189 -2.186 3.148 1.00 0.55 C ATOM 463 CG GLN A 811 0.247 -1.589 1.831 1.00 0.79 C ATOM 464 CD GLN A 811 0.582 -2.651 0.811 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.522 -2.341 -0.057 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 0.007 -3.742 0.806 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.511 -0.056 3.330 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.257 -1.801 5.241 1.00 0.39 H new ATOM 0 HB2 GLN A 811 0.421 -3.065 3.356 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -1.220 -2.528 3.056 1.00 0.55 H new ATOM 0 HG2 GLN A 811 -0.546 -0.951 1.442 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.118 -0.953 1.992 1.00 0.79 H new ATOM 0 HE21 GLN A 811 -0.716 -3.941 1.497 1.00 0.80 H new ATOM 0 HE22 GLN A 811 0.255 -4.446 0.110 1.00 0.80 H new ATOM 475 N PHE A 812 1.357 0.655 3.903 1.00 0.41 N ATOM 476 CA PHE A 812 2.569 1.458 3.990 1.00 0.45 C ATOM 477 C PHE A 812 2.871 1.896 5.422 1.00 0.50 C ATOM 478 O PHE A 812 3.407 2.970 5.653 1.00 0.50 O ATOM 479 CB PHE A 812 2.413 2.698 3.107 1.00 0.43 C ATOM 480 CG PHE A 812 2.507 2.405 1.635 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.622 1.529 1.025 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.486 3.007 0.862 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.719 1.255 -0.327 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.586 2.737 -0.488 1.00 0.54 C ATOM 485 CZ PHE A 812 2.701 1.860 -1.084 1.00 0.46 C ATOM 0 H PHE A 812 0.576 1.131 3.451 1.00 0.41 H new ATOM 0 HA PHE A 812 3.401 0.841 3.650 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.450 3.163 3.315 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.182 3.423 3.374 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.849 1.056 1.612 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.180 3.696 1.321 1.00 0.53 H new ATOM 0 HE1 PHE A 812 1.026 0.568 -0.790 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.356 3.211 -1.078 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.778 1.648 -2.140 1.00 0.46 H new ATOM 495 N ARG A 813 2.516 1.062 6.367 1.00 0.61 N ATOM 496 CA ARG A 813 2.760 1.333 7.771 1.00 0.70 C ATOM 497 C ARG A 813 4.218 1.043 8.085 1.00 0.61 C ATOM 498 O ARG A 813 4.888 0.322 7.346 1.00 1.07 O ATOM 499 CB ARG A 813 1.814 0.493 8.642 1.00 0.98 C ATOM 500 CG ARG A 813 1.955 -1.010 8.426 1.00 1.09 C ATOM 501 CD ARG A 813 0.689 -1.765 8.817 1.00 1.43 C ATOM 502 NE ARG A 813 0.354 -1.625 10.235 1.00 2.25 N ATOM 503 CZ ARG A 813 -0.417 -2.486 10.907 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.938 -3.542 10.290 1.00 3.30 N ATOM 505 NH2 ARG A 813 -0.686 -2.287 12.193 1.00 4.06 N ATOM 0 H ARG A 813 2.049 0.173 6.189 1.00 0.61 H new ATOM 0 HA ARG A 813 2.561 2.382 7.991 1.00 0.70 H new ATOM 0 HB2 ARG A 813 2.003 0.720 9.691 1.00 0.98 H new ATOM 0 HB3 ARG A 813 0.785 0.786 8.433 1.00 0.98 H new ATOM 0 HG2 ARG A 813 2.185 -1.206 7.379 1.00 1.09 H new ATOM 0 HG3 ARG A 813 2.795 -1.383 9.012 1.00 1.09 H new ATOM 0 HD2 ARG A 813 -0.144 -1.402 8.215 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.816 -2.822 8.582 1.00 1.43 H new ATOM 0 HE ARG A 813 0.731 -0.823 10.740 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.750 -3.698 9.300 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -1.526 -4.196 10.807 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -0.303 -1.473 12.674 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -1.275 -2.948 12.699 1.00 4.06 H new ATOM 519 N GLY A 814 4.721 1.636 9.156 1.00 1.42 N ATOM 520 CA GLY A 814 6.131 1.526 9.464 1.00 1.49 C ATOM 521 C GLY A 814 6.963 2.611 8.801 1.00 1.28 C ATOM 522 O GLY A 814 7.985 3.034 9.346 1.00 2.06 O ATOM 0 H GLY A 814 4.178 2.191 9.817 1.00 1.42 H new ATOM 0 HA2 GLY A 814 6.268 1.578 10.544 1.00 1.49 H new ATOM 0 HA3 GLY A 814 6.493 0.549 9.144 1.00 1.49 H new ATOM 526 N SER A 815 6.531 3.080 7.632 1.00 0.54 N ATOM 527 CA SER A 815 7.330 4.046 6.886 1.00 0.73 C ATOM 528 C SER A 815 6.477 5.076 6.129 1.00 0.74 C ATOM 529 O SER A 815 6.772 6.273 6.189 1.00 1.58 O ATOM 530 CB SER A 815 8.241 3.299 5.906 1.00 1.16 C ATOM 531 OG SER A 815 9.227 4.157 5.368 1.00 1.93 O ATOM 0 H SER A 815 5.652 2.813 7.189 1.00 0.54 H new ATOM 0 HA SER A 815 7.923 4.605 7.610 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.721 2.464 6.416 1.00 1.16 H new ATOM 0 HB3 SER A 815 7.642 2.877 5.098 1.00 1.16 H new ATOM 0 HG SER A 815 9.795 3.654 4.747 1.00 1.93 H new ATOM 537 N LYS A 816 5.421 4.620 5.454 1.00 0.63 N ATOM 538 CA LYS A 816 4.659 5.460 4.518 1.00 0.54 C ATOM 539 C LYS A 816 5.629 6.083 3.505 1.00 0.54 C ATOM 540 O LYS A 816 5.722 7.300 3.320 1.00 0.77 O ATOM 541 CB LYS A 816 3.828 6.505 5.275 1.00 0.68 C ATOM 542 CG LYS A 816 2.870 7.307 4.407 1.00 0.87 C ATOM 543 CD LYS A 816 1.941 8.163 5.258 1.00 1.16 C ATOM 544 CE LYS A 816 1.010 7.310 6.117 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.024 6.615 5.303 1.00 1.66 N ATOM 0 H LYS A 816 5.069 3.666 5.537 1.00 0.63 H new ATOM 0 HA LYS A 816 3.942 4.853 3.965 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.255 6.000 6.053 1.00 0.68 H new ATOM 0 HB3 LYS A 816 4.507 7.195 5.776 1.00 0.68 H new ATOM 0 HG2 LYS A 816 3.437 7.945 3.729 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.280 6.629 3.789 1.00 0.87 H new ATOM 0 HD2 LYS A 816 2.534 8.814 5.901 1.00 1.16 H new ATOM 0 HD3 LYS A 816 1.348 8.809 4.611 1.00 1.16 H new ATOM 0 HE2 LYS A 816 1.597 6.572 6.663 1.00 1.24 H new ATOM 0 HE3 LYS A 816 0.522 7.942 6.859 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.694 6.130 5.933 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 -0.535 7.311 4.723 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 0.434 5.917 4.682 1.00 1.66 H new ATOM 559 N ARG A 817 6.351 5.168 2.878 1.00 0.44 N ATOM 560 CA ARG A 817 7.402 5.431 1.897 1.00 0.44 C ATOM 561 C ARG A 817 7.531 4.211 1.005 1.00 0.33 C ATOM 562 O ARG A 817 7.752 4.314 -0.204 1.00 0.34 O ATOM 563 CB ARG A 817 8.748 5.692 2.586 1.00 0.52 C ATOM 564 CG ARG A 817 8.853 7.058 3.243 1.00 0.74 C ATOM 565 CD ARG A 817 10.274 7.349 3.694 1.00 1.10 C ATOM 566 NE ARG A 817 11.220 7.338 2.574 1.00 1.63 N ATOM 567 CZ ARG A 817 12.542 7.390 2.716 1.00 2.30 C ATOM 568 NH1 ARG A 817 13.077 7.484 3.927 1.00 2.59 N ATOM 569 NH2 ARG A 817 13.329 7.350 1.646 1.00 3.20 N ATOM 0 H ARG A 817 6.216 4.171 3.045 1.00 0.44 H new ATOM 0 HA ARG A 817 7.138 6.316 1.318 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.913 4.924 3.341 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.546 5.592 1.850 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.528 7.827 2.542 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.181 7.104 4.100 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.306 8.321 4.186 1.00 1.10 H new ATOM 0 HD3 ARG A 817 10.579 6.608 4.433 1.00 1.10 H new ATOM 0 HE ARG A 817 10.842 7.287 1.628 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.475 7.516 4.750 1.00 2.59 H new ATOM 0 HH12 ARG A 817 14.090 7.524 4.035 1.00 2.59 H new ATOM 0 HH21 ARG A 817 12.920 7.279 0.714 1.00 3.20 H new ATOM 0 HH22 ARG A 817 14.342 7.390 1.756 1.00 3.20 H new ATOM 583 N PHE A 818 7.375 3.051 1.619 1.00 0.28 N ATOM 584 CA PHE A 818 7.392 1.794 0.915 1.00 0.27 C ATOM 585 C PHE A 818 6.220 0.959 1.380 1.00 0.33 C ATOM 586 O PHE A 818 5.543 1.325 2.341 1.00 0.52 O ATOM 587 CB PHE A 818 8.702 1.052 1.204 1.00 0.25 C ATOM 588 CG PHE A 818 9.913 1.851 0.835 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.277 2.004 -0.492 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.677 2.463 1.813 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.381 2.753 -0.837 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.781 3.217 1.473 1.00 0.44 C ATOM 593 CZ PHE A 818 12.134 3.361 0.146 1.00 0.40 C ATOM 0 H PHE A 818 7.233 2.961 2.625 1.00 0.28 H new ATOM 0 HA PHE A 818 7.318 1.972 -0.158 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.746 0.801 2.264 1.00 0.25 H new ATOM 0 HB3 PHE A 818 8.711 0.111 0.653 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.689 1.531 -1.265 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.406 2.349 2.852 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.656 2.864 -1.875 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.368 3.694 2.244 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.999 3.949 -0.122 1.00 0.40 H new ATOM 603 N CYS A 819 5.968 -0.138 0.698 1.00 0.27 N ATOM 604 CA CYS A 819 5.081 -1.156 1.212 1.00 0.31 C ATOM 605 C CYS A 819 5.767 -1.824 2.422 1.00 0.50 C ATOM 606 O CYS A 819 6.643 -1.214 3.032 1.00 1.36 O ATOM 607 CB CYS A 819 4.660 -2.110 0.087 1.00 0.45 C ATOM 608 SG CYS A 819 5.939 -2.399 -1.152 1.00 0.47 S ATOM 0 H CYS A 819 6.367 -0.347 -0.217 1.00 0.27 H new ATOM 0 HA CYS A 819 4.143 -0.737 1.577 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.371 -3.065 0.525 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.776 -1.705 -0.406 1.00 0.45 H new ATOM 0 HG CYS A 819 6.782 -1.409 -1.145 1.00 0.47 H new ATOM 613 N SER A 820 5.375 -3.037 2.783 1.00 0.53 N ATOM 614 CA SER A 820 5.663 -3.573 4.112 1.00 0.40 C ATOM 615 C SER A 820 7.164 -3.887 4.336 1.00 0.43 C ATOM 616 O SER A 820 8.041 -3.104 3.966 1.00 0.53 O ATOM 617 CB SER A 820 4.791 -4.812 4.325 1.00 0.61 C ATOM 618 OG SER A 820 5.030 -5.791 3.325 1.00 1.18 O ATOM 0 H SER A 820 4.856 -3.672 2.176 1.00 0.53 H new ATOM 0 HA SER A 820 5.425 -2.809 4.852 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.994 -5.237 5.308 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.739 -4.525 4.312 1.00 0.61 H new ATOM 0 HG SER A 820 4.460 -6.571 3.488 1.00 1.18 H new ATOM 624 N MET A 821 7.471 -5.042 4.904 1.00 0.44 N ATOM 625 CA MET A 821 8.789 -5.256 5.505 1.00 0.45 C ATOM 626 C MET A 821 9.870 -5.486 4.464 1.00 0.37 C ATOM 627 O MET A 821 10.844 -4.739 4.418 1.00 0.33 O ATOM 628 CB MET A 821 8.746 -6.447 6.459 1.00 0.61 C ATOM 629 CG MET A 821 8.038 -6.160 7.774 1.00 0.98 C ATOM 630 SD MET A 821 8.915 -4.966 8.811 1.00 1.57 S ATOM 631 CE MET A 821 8.107 -3.427 8.362 1.00 2.10 C ATOM 0 H MET A 821 6.839 -5.840 4.964 1.00 0.44 H new ATOM 0 HA MET A 821 9.039 -4.346 6.051 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.246 -7.279 5.963 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.766 -6.768 6.670 1.00 0.61 H new ATOM 0 HG2 MET A 821 7.037 -5.783 7.565 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.919 -7.092 8.326 1.00 0.98 H new ATOM 0 HE1 MET A 821 8.860 -2.683 8.102 1.00 2.10 H new ATOM 0 HE2 MET A 821 7.453 -3.596 7.507 1.00 2.10 H new ATOM 0 HE3 MET A 821 7.517 -3.067 9.205 1.00 2.10 H new ATOM 641 N THR A 822 9.689 -6.509 3.640 1.00 0.41 N ATOM 642 CA THR A 822 10.645 -6.859 2.593 1.00 0.41 C ATOM 643 C THR A 822 11.123 -5.638 1.798 1.00 0.35 C ATOM 644 O THR A 822 12.322 -5.439 1.634 1.00 0.37 O ATOM 645 CB THR A 822 10.018 -7.882 1.628 1.00 0.53 C ATOM 646 OG1 THR A 822 9.478 -8.980 2.380 1.00 0.73 O ATOM 647 CG2 THR A 822 11.050 -8.403 0.639 1.00 0.77 C ATOM 0 H THR A 822 8.875 -7.122 3.677 1.00 0.41 H new ATOM 0 HA THR A 822 11.515 -7.290 3.089 1.00 0.41 H new ATOM 0 HB THR A 822 9.224 -7.387 1.068 1.00 0.53 H new ATOM 0 HG1 THR A 822 9.077 -9.631 1.767 1.00 0.73 H new ATOM 0 HG21 THR A 822 10.581 -9.124 -0.031 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.448 -7.572 0.057 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.862 -8.887 1.182 1.00 0.77 H new ATOM 655 N CYS A 823 10.201 -4.818 1.329 1.00 0.33 N ATOM 656 CA CYS A 823 10.561 -3.666 0.513 1.00 0.30 C ATOM 657 C CYS A 823 11.250 -2.558 1.308 1.00 0.25 C ATOM 658 O CYS A 823 12.337 -2.107 0.925 1.00 0.30 O ATOM 659 CB CYS A 823 9.332 -3.150 -0.209 1.00 0.31 C ATOM 660 SG CYS A 823 8.777 -4.272 -1.511 1.00 0.62 S ATOM 0 H CYS A 823 9.200 -4.925 1.496 1.00 0.33 H new ATOM 0 HA CYS A 823 11.297 -3.999 -0.219 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.526 -3.005 0.510 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.552 -2.174 -0.643 1.00 0.31 H new ATOM 0 HG CYS A 823 7.551 -3.987 -1.836 1.00 0.62 H new ATOM 665 N ALA A 824 10.639 -2.124 2.410 1.00 0.21 N ATOM 666 CA ALA A 824 11.217 -1.068 3.228 1.00 0.23 C ATOM 667 C ALA A 824 12.614 -1.445 3.712 1.00 0.26 C ATOM 668 O ALA A 824 13.554 -0.666 3.573 1.00 0.32 O ATOM 669 CB ALA A 824 10.320 -0.767 4.413 1.00 0.26 C ATOM 0 H ALA A 824 9.749 -2.487 2.752 1.00 0.21 H new ATOM 0 HA ALA A 824 11.301 -0.175 2.609 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.766 0.025 5.015 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.342 -0.444 4.056 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.207 -1.665 5.021 1.00 0.26 H new ATOM 675 N LYS A 825 12.748 -2.655 4.265 1.00 0.26 N ATOM 676 CA LYS A 825 14.024 -3.107 4.810 1.00 0.38 C ATOM 677 C LYS A 825 15.080 -3.221 3.711 1.00 0.41 C ATOM 678 O LYS A 825 16.271 -3.020 3.952 1.00 0.49 O ATOM 679 CB LYS A 825 13.865 -4.467 5.511 1.00 0.49 C ATOM 680 CG LYS A 825 13.734 -5.647 4.559 1.00 1.13 C ATOM 681 CD LYS A 825 13.484 -6.953 5.296 1.00 1.92 C ATOM 682 CE LYS A 825 14.600 -7.279 6.275 1.00 2.14 C ATOM 683 NZ LYS A 825 14.435 -8.634 6.870 1.00 2.60 N ATOM 0 H LYS A 825 11.990 -3.333 4.345 1.00 0.26 H new ATOM 0 HA LYS A 825 14.352 -2.365 5.538 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.725 -4.632 6.160 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.984 -4.432 6.152 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.915 -5.462 3.863 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.643 -5.735 3.965 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.538 -6.890 5.833 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.387 -7.764 4.574 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.561 -7.221 5.763 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.616 -6.533 7.069 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.215 -8.820 7.532 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 13.530 -8.681 7.380 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.445 -9.349 6.114 1.00 2.60 H new ATOM 697 N ARG A 826 14.636 -3.548 2.500 1.00 0.39 N ATOM 698 CA ARG A 826 15.552 -3.820 1.402 1.00 0.51 C ATOM 699 C ARG A 826 16.217 -2.540 0.914 1.00 0.52 C ATOM 700 O ARG A 826 17.313 -2.573 0.355 1.00 0.65 O ATOM 701 CB ARG A 826 14.794 -4.516 0.264 1.00 0.61 C ATOM 702 CG ARG A 826 15.633 -4.835 -0.961 1.00 0.77 C ATOM 703 CD ARG A 826 14.838 -5.664 -1.961 1.00 1.19 C ATOM 704 NE ARG A 826 15.428 -5.632 -3.297 1.00 1.87 N ATOM 705 CZ ARG A 826 14.741 -5.848 -4.421 1.00 2.68 C ATOM 706 NH1 ARG A 826 13.469 -6.227 -4.364 1.00 3.04 N ATOM 707 NH2 ARG A 826 15.330 -5.705 -5.603 1.00 3.53 N ATOM 0 H ARG A 826 13.649 -3.630 2.257 1.00 0.39 H new ATOM 0 HA ARG A 826 16.343 -4.481 1.757 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.367 -5.443 0.645 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.961 -3.882 -0.039 1.00 0.61 H new ATOM 0 HG2 ARG A 826 15.964 -3.909 -1.431 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.529 -5.379 -0.662 1.00 0.77 H new ATOM 0 HD2 ARG A 826 14.785 -6.696 -1.614 1.00 1.19 H new ATOM 0 HD3 ARG A 826 13.815 -5.290 -2.008 1.00 1.19 H new ATOM 0 HE ARG A 826 16.425 -5.433 -3.376 1.00 1.87 H new ATOM 0 HH11 ARG A 826 13.015 -6.354 -3.460 1.00 3.04 H new ATOM 0 HH12 ARG A 826 12.947 -6.391 -5.225 1.00 3.04 H new ATOM 0 HH21 ARG A 826 16.311 -5.429 -5.654 1.00 3.53 H new ATOM 0 HH22 ARG A 826 14.802 -5.871 -6.460 1.00 3.53 H new ATOM 721 N TYR A 827 15.559 -1.407 1.136 1.00 0.40 N ATOM 722 CA TYR A 827 16.107 -0.133 0.687 1.00 0.45 C ATOM 723 C TYR A 827 17.103 0.438 1.706 1.00 0.77 C ATOM 724 O TYR A 827 17.717 1.482 1.482 1.00 1.15 O ATOM 725 CB TYR A 827 14.983 0.860 0.364 1.00 0.43 C ATOM 726 CG TYR A 827 15.464 2.226 -0.077 1.00 0.66 C ATOM 727 CD1 TYR A 827 16.059 2.408 -1.318 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.323 3.332 0.751 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.494 3.654 -1.723 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.755 4.581 0.353 1.00 1.13 C ATOM 731 CZ TYR A 827 16.343 4.735 -0.883 1.00 1.21 C ATOM 732 OH TYR A 827 16.770 5.979 -1.290 1.00 1.49 O ATOM 0 H TYR A 827 14.661 -1.344 1.616 1.00 0.40 H new ATOM 0 HA TYR A 827 16.663 -0.309 -0.234 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.356 0.438 -0.421 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.353 0.977 1.246 1.00 0.43 H new ATOM 0 HD1 TYR A 827 16.184 1.561 -1.977 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.868 3.213 1.723 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.950 3.780 -2.694 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.633 5.432 1.007 1.00 1.13 H new ATOM 0 HH TYR A 827 16.591 6.634 -0.583 1.00 1.49 H new