USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=13 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 -154:sc= 2.49 USER MOD Set 1.2: A 803 CYS SG : rot -7:sc= 1.45 USER MOD Set 1.3: A 819 CYS SG : rot -35:sc= -2.48! USER MOD Set 1.4: A 823 CYS SG : rot 172:sc= 1.42 USER MOD Single : A 796 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.13) 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+ 177:sc= 0 (180deg=-0.00929) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 GLN :FLIP amide:sc= -1.5 F(o=-2.3,f=-1.5) USER MOD Single : A 815 SER OG : rot 38:sc= 0.104 USER MOD Single : A 816 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 SER OG : rot 180:sc= 0.46 USER MOD Single : A 821 MET CE :methyl -109:sc= -0.544 (180deg=-2.78!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0736 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 -7.031 3.434 -2.267 1.00 0.66 N ATOM 230 CA ASN A 796 -6.444 4.670 -1.786 1.00 0.56 C ATOM 231 C ASN A 796 -4.942 4.448 -1.734 1.00 0.43 C ATOM 232 O ASN A 796 -4.278 4.568 -0.701 1.00 0.44 O ATOM 233 CB ASN A 796 -7.023 5.031 -0.408 1.00 0.75 C ATOM 234 CG ASN A 796 -6.954 3.880 0.586 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.776 2.960 0.552 1.00 1.68 O ATOM 236 ND2 ASN A 796 -5.999 3.939 1.500 1.00 1.01 N ATOM 0 HA ASN A 796 -6.672 5.509 -2.444 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -6.480 5.886 -0.004 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -8.062 5.340 -0.526 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.925 3.208 2.208 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.337 4.715 1.497 1.00 1.01 H new ATOM 243 N LEU A 797 -4.440 4.085 -2.896 1.00 0.40 N ATOM 244 CA LEU A 797 -3.098 3.572 -3.056 1.00 0.32 C ATOM 245 C LEU A 797 -2.083 4.679 -3.293 1.00 0.30 C ATOM 246 O LEU A 797 -2.409 5.765 -3.768 1.00 0.38 O ATOM 247 CB LEU A 797 -3.071 2.616 -4.249 1.00 0.38 C ATOM 248 CG LEU A 797 -4.294 1.702 -4.396 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.214 0.914 -5.693 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.418 0.759 -3.213 1.00 0.45 C ATOM 0 H LEU A 797 -4.963 4.140 -3.770 1.00 0.40 H new ATOM 0 HA LEU A 797 -2.826 3.060 -2.133 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -2.968 3.205 -5.161 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.181 1.992 -4.171 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.183 2.332 -4.421 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.089 0.270 -5.782 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.183 1.604 -6.536 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -3.312 0.302 -5.692 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.294 0.123 -3.345 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.525 0.138 -3.148 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.525 1.338 -2.296 1.00 0.45 H new ATOM 262 N LEU A 798 -0.860 4.375 -2.917 1.00 0.23 N ATOM 263 CA LEU A 798 0.316 5.143 -3.286 1.00 0.23 C ATOM 264 C LEU A 798 1.447 4.141 -3.442 1.00 0.21 C ATOM 265 O LEU A 798 1.467 3.123 -2.747 1.00 0.43 O ATOM 266 CB LEU A 798 0.613 6.284 -2.271 1.00 0.31 C ATOM 267 CG LEU A 798 1.179 5.915 -0.881 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.386 4.805 -0.209 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.651 5.564 -0.980 1.00 1.31 C ATOM 0 H LEU A 798 -0.647 3.567 -2.332 1.00 0.23 H new ATOM 0 HA LEU A 798 0.169 5.675 -4.226 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.317 6.970 -2.742 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.314 6.836 -2.114 1.00 0.31 H new ATOM 0 HG LEU A 798 1.078 6.794 -0.245 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.824 4.583 0.764 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.648 5.125 -0.077 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.413 3.911 -0.831 1.00 1.30 H new ATOM 0 HD21 LEU A 798 3.031 5.307 0.009 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.778 4.713 -1.650 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.203 6.419 -1.370 1.00 1.31 H new ATOM 281 N LYS A 799 2.326 4.355 -4.408 1.00 0.27 N ATOM 282 CA LYS A 799 3.199 3.259 -4.795 1.00 0.25 C ATOM 283 C LYS A 799 4.601 3.328 -4.196 1.00 0.23 C ATOM 284 O LYS A 799 5.243 4.376 -4.125 1.00 0.28 O ATOM 285 CB LYS A 799 3.242 3.048 -6.316 1.00 0.27 C ATOM 286 CG LYS A 799 4.118 4.047 -7.071 1.00 0.32 C ATOM 287 CD LYS A 799 3.611 5.472 -6.930 1.00 1.11 C ATOM 288 CE LYS A 799 4.557 6.472 -7.568 1.00 1.03 C ATOM 289 NZ LYS A 799 4.099 7.870 -7.358 1.00 1.78 N ATOM 0 H LYS A 799 2.452 5.230 -4.916 1.00 0.27 H new ATOM 0 HA LYS A 799 2.737 2.376 -4.353 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.604 2.040 -6.520 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.226 3.107 -6.707 1.00 0.27 H new ATOM 0 HG2 LYS A 799 5.140 3.988 -6.697 1.00 0.32 H new ATOM 0 HG3 LYS A 799 4.149 3.776 -8.126 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.628 5.555 -7.393 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.488 5.711 -5.874 1.00 1.11 H new ATOM 0 HE2 LYS A 799 5.555 6.349 -7.148 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.634 6.270 -8.636 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 4.769 8.526 -7.807 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 3.157 7.994 -7.781 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 4.050 8.070 -6.339 1.00 1.78 H new ATOM 303 N CYS A 800 5.008 2.144 -3.750 1.00 0.21 N ATOM 304 CA CYS A 800 6.339 1.812 -3.279 1.00 0.23 C ATOM 305 C CYS A 800 7.433 2.398 -4.173 1.00 0.21 C ATOM 306 O CYS A 800 7.648 1.928 -5.283 1.00 0.25 O ATOM 307 CB CYS A 800 6.361 0.287 -3.318 1.00 0.30 C ATOM 308 SG CYS A 800 7.828 -0.577 -2.733 1.00 0.28 S ATOM 0 H CYS A 800 4.375 1.345 -3.707 1.00 0.21 H new ATOM 0 HA CYS A 800 6.538 2.222 -2.289 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.513 -0.070 -2.733 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.188 -0.019 -4.350 1.00 0.30 H new ATOM 0 HG CYS A 800 7.905 -1.740 -3.309 1.00 0.28 H new ATOM 313 N GLU A 801 8.114 3.422 -3.677 1.00 0.22 N ATOM 314 CA GLU A 801 9.186 4.103 -4.412 1.00 0.27 C ATOM 315 C GLU A 801 10.386 3.182 -4.726 1.00 0.27 C ATOM 316 O GLU A 801 11.399 3.636 -5.255 1.00 0.36 O ATOM 317 CB GLU A 801 9.652 5.322 -3.604 1.00 0.42 C ATOM 318 CG GLU A 801 10.498 6.312 -4.392 1.00 1.31 C ATOM 319 CD GLU A 801 11.081 7.397 -3.512 1.00 1.87 C ATOM 320 OE1 GLU A 801 12.171 7.186 -2.938 1.00 2.31 O ATOM 321 OE2 GLU A 801 10.454 8.471 -3.395 1.00 2.42 O ATOM 0 H GLU A 801 7.942 3.810 -2.749 1.00 0.22 H new ATOM 0 HA GLU A 801 8.778 4.414 -5.374 1.00 0.27 H new ATOM 0 HB2 GLU A 801 8.776 5.841 -3.214 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.226 4.975 -2.745 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.307 5.779 -4.891 1.00 1.31 H new ATOM 0 HG3 GLU A 801 9.888 6.768 -5.172 1.00 1.31 H new ATOM 328 N TYR A 802 10.283 1.894 -4.420 1.00 0.24 N ATOM 329 CA TYR A 802 11.375 0.974 -4.718 1.00 0.28 C ATOM 330 C TYR A 802 11.042 0.136 -5.955 1.00 0.28 C ATOM 331 O TYR A 802 11.845 0.028 -6.881 1.00 0.51 O ATOM 332 CB TYR A 802 11.682 0.074 -3.514 1.00 0.31 C ATOM 333 CG TYR A 802 13.003 -0.662 -3.617 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.184 -0.060 -3.203 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.071 -1.954 -4.124 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.394 -0.721 -3.290 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.279 -2.623 -4.215 1.00 0.67 C ATOM 338 CZ TYR A 802 15.435 -2.001 -3.797 1.00 0.72 C ATOM 339 OH TYR A 802 16.641 -2.662 -3.886 1.00 0.87 O ATOM 0 H TYR A 802 9.471 1.468 -3.974 1.00 0.24 H new ATOM 0 HA TYR A 802 12.269 1.561 -4.929 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.686 0.683 -2.610 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.879 -0.655 -3.404 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.156 0.944 -2.806 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.166 -2.444 -4.452 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.302 -0.237 -2.962 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.315 -3.627 -4.611 1.00 0.67 H new ATOM 0 HH TYR A 802 16.498 -3.555 -4.264 1.00 0.87 H new ATOM 349 N CYS A 803 9.854 -0.444 -5.974 1.00 0.28 N ATOM 350 CA CYS A 803 9.434 -1.289 -7.087 1.00 0.26 C ATOM 351 C CYS A 803 8.294 -0.654 -7.886 1.00 0.22 C ATOM 352 O CYS A 803 8.063 -1.019 -9.040 1.00 0.25 O ATOM 353 CB CYS A 803 9.029 -2.663 -6.563 1.00 0.29 C ATOM 354 SG CYS A 803 7.883 -2.580 -5.160 1.00 0.29 S ATOM 0 H CYS A 803 9.160 -0.347 -5.232 1.00 0.28 H new ATOM 0 HA CYS A 803 10.278 -1.398 -7.769 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.566 -3.231 -7.370 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.923 -3.209 -6.262 1.00 0.29 H new ATOM 0 HG CYS A 803 7.744 -1.343 -4.786 1.00 0.29 H new ATOM 359 N GLY A 804 7.588 0.285 -7.289 1.00 0.22 N ATOM 360 CA GLY A 804 6.608 1.044 -8.032 1.00 0.24 C ATOM 361 C GLY A 804 5.223 0.448 -7.943 1.00 0.23 C ATOM 362 O GLY A 804 4.337 0.808 -8.714 1.00 0.27 O ATOM 0 H GLY A 804 7.674 0.537 -6.304 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.584 2.067 -7.656 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.911 1.096 -9.078 1.00 0.24 H new ATOM 366 N LYS A 805 5.030 -0.466 -7.005 1.00 0.22 N ATOM 367 CA LYS A 805 3.762 -1.162 -6.883 1.00 0.26 C ATOM 368 C LYS A 805 2.796 -0.354 -6.032 1.00 0.20 C ATOM 369 O LYS A 805 3.177 0.173 -4.986 1.00 0.21 O ATOM 370 CB LYS A 805 3.979 -2.557 -6.290 1.00 0.39 C ATOM 371 CG LYS A 805 4.815 -3.460 -7.182 1.00 0.96 C ATOM 372 CD LYS A 805 4.136 -3.687 -8.522 1.00 1.57 C ATOM 373 CE LYS A 805 5.053 -4.383 -9.516 1.00 2.01 C ATOM 374 NZ LYS A 805 5.504 -5.718 -9.041 1.00 2.31 N ATOM 0 H LYS A 805 5.734 -0.741 -6.320 1.00 0.22 H new ATOM 0 HA LYS A 805 3.326 -1.277 -7.875 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.467 -2.461 -5.320 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.011 -3.025 -6.114 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.796 -3.013 -7.339 1.00 0.96 H new ATOM 0 HG3 LYS A 805 4.977 -4.417 -6.686 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.238 -4.287 -8.376 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.816 -2.729 -8.933 1.00 1.57 H new ATOM 0 HE2 LYS A 805 4.532 -4.497 -10.467 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.924 -3.755 -9.703 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 6.084 -6.170 -9.776 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 6.068 -5.606 -8.175 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.675 -6.313 -8.839 1.00 2.31 H new ATOM 388 N TYR A 806 1.551 -0.265 -6.474 1.00 0.18 N ATOM 389 CA TYR A 806 0.529 0.479 -5.755 1.00 0.18 C ATOM 390 C TYR A 806 -0.129 -0.411 -4.720 1.00 0.21 C ATOM 391 O TYR A 806 -0.523 -1.542 -5.013 1.00 0.26 O ATOM 392 CB TYR A 806 -0.529 1.027 -6.718 1.00 0.23 C ATOM 393 CG TYR A 806 -0.022 2.137 -7.610 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.646 1.858 -8.795 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.214 3.469 -7.262 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.116 2.871 -9.606 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.253 4.489 -8.069 1.00 0.66 C ATOM 398 CZ TYR A 806 0.915 4.186 -9.239 1.00 0.72 C ATOM 399 OH TYR A 806 1.382 5.199 -10.045 1.00 0.93 O ATOM 0 H TYR A 806 1.222 -0.703 -7.335 1.00 0.18 H new ATOM 0 HA TYR A 806 1.008 1.321 -5.255 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.897 0.212 -7.341 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.377 1.395 -6.141 1.00 0.23 H new ATOM 0 HD1 TYR A 806 0.801 0.830 -9.087 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.736 3.710 -6.348 1.00 0.49 H new ATOM 0 HE1 TYR A 806 1.638 2.636 -10.522 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.100 5.519 -7.784 1.00 0.66 H new ATOM 0 HH TYR A 806 1.158 6.065 -9.645 1.00 0.93 H new ATOM 409 N ALA A 807 -0.237 0.111 -3.509 1.00 0.22 N ATOM 410 CA ALA A 807 -0.798 -0.636 -2.396 1.00 0.26 C ATOM 411 C ALA A 807 -1.484 0.317 -1.425 1.00 0.24 C ATOM 412 O ALA A 807 -1.154 1.504 -1.373 1.00 0.24 O ATOM 413 CB ALA A 807 0.307 -1.413 -1.696 1.00 0.31 C ATOM 0 H ALA A 807 0.059 1.058 -3.271 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.541 -1.342 -2.768 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.115 -1.973 -0.861 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.768 -2.105 -2.401 1.00 0.31 H new ATOM 0 HB3 ALA A 807 1.060 -0.719 -1.324 1.00 0.31 H new ATOM 419 N PRO A 808 -2.479 -0.183 -0.670 1.00 0.25 N ATOM 420 CA PRO A 808 -3.239 0.641 0.266 1.00 0.24 C ATOM 421 C PRO A 808 -2.355 1.198 1.370 1.00 0.22 C ATOM 422 O PRO A 808 -1.601 0.461 2.009 1.00 0.24 O ATOM 423 CB PRO A 808 -4.290 -0.315 0.843 1.00 0.28 C ATOM 424 CG PRO A 808 -4.321 -1.478 -0.090 1.00 0.57 C ATOM 425 CD PRO A 808 -2.943 -1.579 -0.674 1.00 0.32 C ATOM 0 HA PRO A 808 -3.680 1.510 -0.222 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.024 -0.628 1.853 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.266 0.165 0.905 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.589 -2.394 0.437 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.066 -1.331 -0.872 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.297 -2.221 -0.075 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -2.961 -1.996 -1.681 1.00 0.32 H new ATOM 433 N ALA A 809 -2.448 2.515 1.552 1.00 0.22 N ATOM 434 CA ALA A 809 -1.639 3.257 2.532 1.00 0.24 C ATOM 435 C ALA A 809 -1.572 2.576 3.903 1.00 0.24 C ATOM 436 O ALA A 809 -0.592 2.726 4.629 1.00 0.29 O ATOM 437 CB ALA A 809 -2.192 4.664 2.688 1.00 0.28 C ATOM 0 H ALA A 809 -3.090 3.105 1.023 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.621 3.284 2.144 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.592 5.212 3.414 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.157 5.177 1.727 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.224 4.613 3.035 1.00 0.28 H new ATOM 443 N GLU A 810 -2.631 1.844 4.239 1.00 0.23 N ATOM 444 CA GLU A 810 -2.725 1.089 5.492 1.00 0.25 C ATOM 445 C GLU A 810 -1.500 0.193 5.701 1.00 0.26 C ATOM 446 O GLU A 810 -0.999 0.046 6.816 1.00 0.34 O ATOM 447 CB GLU A 810 -4.000 0.235 5.447 1.00 0.31 C ATOM 448 CG GLU A 810 -4.089 -0.839 6.519 1.00 1.25 C ATOM 449 CD GLU A 810 -4.439 -0.291 7.887 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.643 -0.168 8.191 1.00 2.64 O ATOM 451 OE2 GLU A 810 -3.517 -0.004 8.675 1.00 2.86 O ATOM 0 H GLU A 810 -3.457 1.755 3.646 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.762 1.788 6.327 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.864 0.893 5.540 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.066 -0.242 4.469 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -4.839 -1.574 6.226 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.135 -1.364 6.578 1.00 1.25 H new ATOM 458 N GLN A 811 -1.015 -0.380 4.612 1.00 0.30 N ATOM 459 CA GLN A 811 0.077 -1.331 4.659 1.00 0.39 C ATOM 460 C GLN A 811 1.422 -0.623 4.833 1.00 0.40 C ATOM 461 O GLN A 811 2.384 -1.215 5.325 1.00 0.54 O ATOM 462 CB GLN A 811 0.054 -2.160 3.376 1.00 0.55 C ATOM 463 CG GLN A 811 1.273 -3.032 3.171 1.00 0.79 C ATOM 464 CD GLN A 811 1.243 -3.740 1.841 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.660 -3.035 0.807 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 0.800 -4.883 1.734 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.368 -0.198 3.673 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.048 -1.986 5.521 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -0.833 -2.793 3.383 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.043 -1.486 2.525 1.00 0.55 H new ATOM 0 HG2 GLN A 811 2.172 -2.419 3.235 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.331 -3.768 3.973 1.00 0.79 H new ATOM 0 HE21 GLN A 811 0.489 -5.389 2.563 1.00 0.80 H new ATOM 0 HE22 GLN A 811 0.744 -5.324 0.816 1.00 0.80 H new ATOM 475 N PHE A 812 1.483 0.639 4.413 1.00 0.41 N ATOM 476 CA PHE A 812 2.701 1.450 4.522 1.00 0.45 C ATOM 477 C PHE A 812 3.066 1.835 5.962 1.00 0.50 C ATOM 478 O PHE A 812 3.334 2.999 6.263 1.00 0.50 O ATOM 479 CB PHE A 812 2.538 2.709 3.673 1.00 0.43 C ATOM 480 CG PHE A 812 2.680 2.433 2.204 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.673 1.784 1.514 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.806 2.845 1.508 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.786 1.546 0.158 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.924 2.608 0.154 1.00 0.54 C ATOM 485 CZ PHE A 812 2.972 1.887 -0.503 1.00 0.46 C ATOM 0 H PHE A 812 0.695 1.129 3.989 1.00 0.41 H new ATOM 0 HA PHE A 812 3.524 0.835 4.159 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.559 3.148 3.864 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.282 3.446 3.975 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.788 1.459 2.041 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.600 3.357 2.032 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.967 1.101 -0.387 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.774 2.995 -0.388 1.00 0.54 H new ATOM 0 HZ PHE A 812 3.132 1.581 -1.526 1.00 0.46 H new ATOM 495 N ARG A 813 3.084 0.845 6.832 1.00 0.61 N ATOM 496 CA ARG A 813 3.550 1.007 8.199 1.00 0.70 C ATOM 497 C ARG A 813 5.068 0.935 8.227 1.00 0.61 C ATOM 498 O ARG A 813 5.683 0.210 7.445 1.00 1.07 O ATOM 499 CB ARG A 813 2.941 -0.073 9.090 1.00 0.98 C ATOM 500 CG ARG A 813 1.424 -0.057 9.081 1.00 1.09 C ATOM 501 CD ARG A 813 0.840 -1.185 9.907 1.00 1.43 C ATOM 502 NE ARG A 813 -0.600 -1.299 9.702 1.00 2.25 N ATOM 503 CZ ARG A 813 -1.263 -2.452 9.705 1.00 3.06 C ATOM 504 NH1 ARG A 813 -0.630 -3.581 9.994 1.00 3.30 N ATOM 505 NH2 ARG A 813 -2.560 -2.470 9.446 1.00 4.06 N ATOM 0 H ARG A 813 2.774 -0.101 6.611 1.00 0.61 H new ATOM 0 HA ARG A 813 3.237 1.979 8.579 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.291 -1.051 8.759 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.295 0.063 10.112 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.069 0.898 9.469 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.067 -0.137 8.054 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.324 -2.124 9.638 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.047 -1.011 10.963 1.00 1.43 H new ATOM 0 HE ARG A 813 -1.131 -0.442 9.547 1.00 2.25 H new ATOM 0 HH11 ARG A 813 0.366 -3.565 10.214 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -1.139 -4.465 9.996 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -3.052 -1.600 9.244 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -3.068 -3.354 9.448 1.00 4.06 H new ATOM 519 N GLY A 814 5.666 1.711 9.118 1.00 1.42 N ATOM 520 CA GLY A 814 7.104 1.853 9.135 1.00 1.49 C ATOM 521 C GLY A 814 7.536 3.072 8.349 1.00 1.28 C ATOM 522 O GLY A 814 8.227 3.949 8.869 1.00 2.06 O ATOM 0 H GLY A 814 5.176 2.248 9.834 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.453 1.937 10.164 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.567 0.961 8.713 1.00 1.49 H new ATOM 526 N SER A 815 7.102 3.139 7.098 1.00 0.54 N ATOM 527 CA SER A 815 7.411 4.267 6.238 1.00 0.73 C ATOM 528 C SER A 815 6.449 4.320 5.054 1.00 0.74 C ATOM 529 O SER A 815 6.332 3.349 4.299 1.00 1.58 O ATOM 530 CB SER A 815 8.856 4.170 5.743 1.00 1.16 C ATOM 531 OG SER A 815 9.125 2.882 5.212 1.00 1.93 O ATOM 0 H SER A 815 6.531 2.419 6.656 1.00 0.54 H new ATOM 0 HA SER A 815 7.296 5.185 6.815 1.00 0.73 H new ATOM 0 HB2 SER A 815 9.034 4.927 4.979 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.541 4.379 6.565 1.00 1.16 H new ATOM 0 HG SER A 815 8.337 2.556 4.729 1.00 1.93 H new ATOM 537 N LYS A 816 5.763 5.447 4.896 1.00 0.63 N ATOM 538 CA LYS A 816 4.850 5.649 3.776 1.00 0.54 C ATOM 539 C LYS A 816 5.648 5.993 2.523 1.00 0.54 C ATOM 540 O LYS A 816 5.556 7.095 1.979 1.00 0.77 O ATOM 541 CB LYS A 816 3.845 6.750 4.104 1.00 0.68 C ATOM 542 CG LYS A 816 2.951 6.400 5.280 1.00 0.87 C ATOM 543 CD LYS A 816 2.084 7.571 5.704 1.00 1.16 C ATOM 544 CE LYS A 816 1.172 7.180 6.854 1.00 1.24 C ATOM 545 NZ LYS A 816 0.419 8.343 7.384 1.00 1.66 N ATOM 0 H LYS A 816 5.823 6.240 5.535 1.00 0.63 H new ATOM 0 HA LYS A 816 4.292 4.730 3.593 1.00 0.54 H new ATOM 0 HB2 LYS A 816 4.383 7.672 4.324 1.00 0.68 H new ATOM 0 HB3 LYS A 816 3.226 6.943 3.228 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.315 5.556 5.013 1.00 0.87 H new ATOM 0 HG3 LYS A 816 3.567 6.082 6.121 1.00 0.87 H new ATOM 0 HD2 LYS A 816 2.716 8.407 6.003 1.00 1.16 H new ATOM 0 HD3 LYS A 816 1.485 7.911 4.859 1.00 1.16 H new ATOM 0 HE2 LYS A 816 0.471 6.416 6.517 1.00 1.24 H new ATOM 0 HE3 LYS A 816 1.766 6.737 7.654 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.191 8.034 8.167 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 1.087 9.061 7.729 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.168 8.750 6.628 1.00 1.66 H new ATOM 559 N ARG A 817 6.436 5.026 2.093 1.00 0.44 N ATOM 560 CA ARG A 817 7.406 5.173 1.015 1.00 0.44 C ATOM 561 C ARG A 817 7.541 3.851 0.270 1.00 0.33 C ATOM 562 O ARG A 817 7.734 3.822 -0.943 1.00 0.34 O ATOM 563 CB ARG A 817 8.780 5.544 1.587 1.00 0.52 C ATOM 564 CG ARG A 817 8.875 6.949 2.156 1.00 0.74 C ATOM 565 CD ARG A 817 10.265 7.211 2.711 1.00 1.10 C ATOM 566 NE ARG A 817 10.434 8.588 3.170 1.00 1.63 N ATOM 567 CZ ARG A 817 11.538 9.040 3.762 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.553 8.217 4.004 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.617 10.312 4.132 1.00 3.20 N ATOM 0 H ARG A 817 6.421 4.088 2.493 1.00 0.44 H new ATOM 0 HA ARG A 817 7.062 5.958 0.342 1.00 0.44 H new ATOM 0 HB2 ARG A 817 9.036 4.832 2.371 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.527 5.434 0.801 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.645 7.678 1.379 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.133 7.079 2.944 1.00 0.74 H new ATOM 0 HD2 ARG A 817 10.456 6.529 3.540 1.00 1.10 H new ATOM 0 HD3 ARG A 817 11.007 6.994 1.942 1.00 1.10 H new ATOM 0 HE ARG A 817 9.662 9.240 3.029 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.488 7.235 3.736 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.397 8.567 4.458 1.00 2.59 H new ATOM 0 HH21 ARG A 817 10.833 10.942 3.963 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.462 10.660 4.586 1.00 3.20 H new ATOM 583 N PHE A 818 7.422 2.754 1.007 1.00 0.28 N ATOM 584 CA PHE A 818 7.630 1.425 0.457 1.00 0.27 C ATOM 585 C PHE A 818 6.546 0.499 0.969 1.00 0.33 C ATOM 586 O PHE A 818 6.161 0.584 2.137 1.00 0.52 O ATOM 587 CB PHE A 818 9.003 0.903 0.876 1.00 0.25 C ATOM 588 CG PHE A 818 10.119 1.828 0.482 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.514 1.935 -0.840 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.752 2.613 1.432 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.521 2.806 -1.209 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.755 3.489 1.069 1.00 0.44 C ATOM 593 CZ PHE A 818 12.141 3.584 -0.253 1.00 0.40 C ATOM 0 H PHE A 818 7.180 2.762 1.998 1.00 0.28 H new ATOM 0 HA PHE A 818 7.586 1.467 -0.631 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.019 0.760 1.957 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.169 -0.074 0.423 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.029 1.330 -1.592 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.457 2.539 2.468 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.822 2.878 -2.244 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.237 4.099 1.818 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.928 4.267 -0.539 1.00 0.40 H new ATOM 603 N CYS A 819 6.038 -0.371 0.113 1.00 0.27 N ATOM 604 CA CYS A 819 4.922 -1.190 0.505 1.00 0.31 C ATOM 605 C CYS A 819 5.366 -2.304 1.449 1.00 0.50 C ATOM 606 O CYS A 819 5.990 -3.274 1.008 1.00 1.36 O ATOM 607 CB CYS A 819 4.244 -1.769 -0.736 1.00 0.45 C ATOM 608 SG CYS A 819 5.373 -2.365 -2.015 1.00 0.47 S ATOM 0 H CYS A 819 6.377 -0.522 -0.837 1.00 0.27 H new ATOM 0 HA CYS A 819 4.205 -0.569 1.042 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.600 -2.593 -0.429 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.599 -1.005 -1.169 1.00 0.45 H new ATOM 0 HG CYS A 819 6.426 -1.604 -2.053 1.00 0.47 H new ATOM 613 N SER A 820 5.100 -2.132 2.739 1.00 0.53 N ATOM 614 CA SER A 820 5.105 -3.223 3.706 1.00 0.40 C ATOM 615 C SER A 820 6.524 -3.407 4.283 1.00 0.43 C ATOM 616 O SER A 820 7.351 -2.492 4.204 1.00 0.53 O ATOM 617 CB SER A 820 4.544 -4.518 3.087 1.00 0.61 C ATOM 618 OG SER A 820 4.480 -5.570 4.034 1.00 1.18 O ATOM 0 H SER A 820 4.873 -1.225 3.146 1.00 0.53 H new ATOM 0 HA SER A 820 4.443 -2.970 4.534 1.00 0.40 H new ATOM 0 HB2 SER A 820 3.548 -4.328 2.687 1.00 0.61 H new ATOM 0 HB3 SER A 820 5.171 -4.821 2.249 1.00 0.61 H new ATOM 0 HG SER A 820 4.118 -6.374 3.606 1.00 1.18 H new ATOM 624 N MET A 821 6.820 -4.585 4.815 1.00 0.44 N ATOM 625 CA MET A 821 8.083 -4.824 5.523 1.00 0.45 C ATOM 626 C MET A 821 9.222 -5.139 4.556 1.00 0.37 C ATOM 627 O MET A 821 10.258 -4.472 4.572 1.00 0.33 O ATOM 628 CB MET A 821 7.914 -5.985 6.507 1.00 0.61 C ATOM 629 CG MET A 821 6.920 -5.713 7.632 1.00 0.98 C ATOM 630 SD MET A 821 7.371 -4.303 8.678 1.00 1.57 S ATOM 631 CE MET A 821 6.589 -2.939 7.811 1.00 2.10 C ATOM 0 H MET A 821 6.204 -5.397 4.773 1.00 0.44 H new ATOM 0 HA MET A 821 8.339 -3.912 6.062 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.590 -6.868 5.957 1.00 0.61 H new ATOM 0 HB3 MET A 821 8.884 -6.220 6.944 1.00 0.61 H new ATOM 0 HG2 MET A 821 5.936 -5.533 7.200 1.00 0.98 H new ATOM 0 HG3 MET A 821 6.837 -6.604 8.255 1.00 0.98 H new ATOM 0 HE1 MET A 821 7.354 -2.320 7.342 1.00 2.10 H new ATOM 0 HE2 MET A 821 5.920 -3.331 7.045 1.00 2.10 H new ATOM 0 HE3 MET A 821 6.018 -2.337 8.519 1.00 2.10 H new ATOM 641 N THR A 822 9.003 -6.147 3.715 1.00 0.41 N ATOM 642 CA THR A 822 9.956 -6.571 2.685 1.00 0.41 C ATOM 643 C THR A 822 10.570 -5.393 1.922 1.00 0.35 C ATOM 644 O THR A 822 11.792 -5.273 1.831 1.00 0.37 O ATOM 645 CB THR A 822 9.230 -7.482 1.677 1.00 0.53 C ATOM 646 OG1 THR A 822 8.361 -8.379 2.386 1.00 0.73 O ATOM 647 CG2 THR A 822 10.222 -8.278 0.845 1.00 0.77 C ATOM 0 H THR A 822 8.147 -6.702 3.728 1.00 0.41 H new ATOM 0 HA THR A 822 10.766 -7.096 3.191 1.00 0.41 H new ATOM 0 HB THR A 822 8.647 -6.856 1.002 1.00 0.53 H new ATOM 0 HG1 THR A 822 7.897 -8.958 1.746 1.00 0.73 H new ATOM 0 HG21 THR A 822 9.681 -8.912 0.142 1.00 0.77 H new ATOM 0 HG22 THR A 822 10.867 -7.593 0.294 1.00 0.77 H new ATOM 0 HG23 THR A 822 10.830 -8.900 1.501 1.00 0.77 H new ATOM 655 N CYS A 823 9.732 -4.528 1.402 1.00 0.33 N ATOM 656 CA CYS A 823 10.193 -3.415 0.586 1.00 0.30 C ATOM 657 C CYS A 823 10.937 -2.363 1.392 1.00 0.25 C ATOM 658 O CYS A 823 12.027 -1.931 1.006 1.00 0.30 O ATOM 659 CB CYS A 823 9.014 -2.807 -0.140 1.00 0.31 C ATOM 660 SG CYS A 823 8.383 -3.916 -1.411 1.00 0.62 S ATOM 0 H CYS A 823 8.720 -4.569 1.527 1.00 0.33 H new ATOM 0 HA CYS A 823 10.910 -3.804 -0.136 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.222 -2.581 0.574 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.312 -1.862 -0.595 1.00 0.31 H new ATOM 0 HG CYS A 823 7.272 -3.440 -1.890 1.00 0.62 H new ATOM 665 N ALA A 824 10.351 -1.959 2.513 1.00 0.21 N ATOM 666 CA ALA A 824 10.933 -0.917 3.343 1.00 0.23 C ATOM 667 C ALA A 824 12.309 -1.311 3.846 1.00 0.26 C ATOM 668 O ALA A 824 13.255 -0.520 3.784 1.00 0.32 O ATOM 669 CB ALA A 824 10.025 -0.615 4.513 1.00 0.26 C ATOM 0 H ALA A 824 9.473 -2.339 2.866 1.00 0.21 H new ATOM 0 HA ALA A 824 11.041 -0.024 2.728 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.471 0.167 5.128 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.056 -0.278 4.144 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.892 -1.516 5.112 1.00 0.26 H new ATOM 675 N LYS A 825 12.417 -2.537 4.349 1.00 0.26 N ATOM 676 CA LYS A 825 13.673 -3.026 4.887 1.00 0.38 C ATOM 677 C LYS A 825 14.710 -3.145 3.781 1.00 0.41 C ATOM 678 O LYS A 825 15.899 -2.970 4.009 1.00 0.49 O ATOM 679 CB LYS A 825 13.486 -4.390 5.570 1.00 0.49 C ATOM 680 CG LYS A 825 13.265 -5.555 4.616 1.00 1.13 C ATOM 681 CD LYS A 825 13.329 -6.892 5.340 1.00 1.92 C ATOM 682 CE LYS A 825 14.681 -7.098 6.006 1.00 2.14 C ATOM 683 NZ LYS A 825 14.791 -8.430 6.654 1.00 2.60 N ATOM 0 H LYS A 825 11.648 -3.206 4.393 1.00 0.26 H new ATOM 0 HA LYS A 825 14.021 -2.310 5.631 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.365 -4.599 6.180 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.635 -4.328 6.249 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.295 -5.450 4.131 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.019 -5.530 3.829 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.541 -6.939 6.091 1.00 1.92 H new ATOM 0 HD3 LYS A 825 13.143 -7.700 4.632 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.470 -6.992 5.262 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.839 -6.319 6.752 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.728 -8.525 7.094 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.055 -8.523 7.383 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.667 -9.175 5.939 1.00 2.60 H new ATOM 697 N ARG A 826 14.230 -3.430 2.571 1.00 0.39 N ATOM 698 CA ARG A 826 15.104 -3.702 1.444 1.00 0.51 C ATOM 699 C ARG A 826 15.811 -2.431 0.994 1.00 0.52 C ATOM 700 O ARG A 826 16.897 -2.476 0.422 1.00 0.65 O ATOM 701 CB ARG A 826 14.279 -4.308 0.307 1.00 0.61 C ATOM 702 CG ARG A 826 15.082 -4.809 -0.880 1.00 0.77 C ATOM 703 CD ARG A 826 14.194 -5.623 -1.804 1.00 1.19 C ATOM 704 NE ARG A 826 14.825 -5.900 -3.091 1.00 1.87 N ATOM 705 CZ ARG A 826 14.147 -6.037 -4.229 1.00 2.68 C ATOM 706 NH1 ARG A 826 12.821 -5.963 -4.224 1.00 3.04 N ATOM 707 NH2 ARG A 826 14.790 -6.262 -5.368 1.00 3.53 N ATOM 0 H ARG A 826 13.235 -3.477 2.351 1.00 0.39 H new ATOM 0 HA ARG A 826 15.874 -4.414 1.743 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.695 -5.137 0.706 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.570 -3.559 -0.045 1.00 0.61 H new ATOM 0 HG2 ARG A 826 15.508 -3.965 -1.423 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.916 -5.419 -0.533 1.00 0.77 H new ATOM 0 HD2 ARG A 826 13.938 -6.565 -1.319 1.00 1.19 H new ATOM 0 HD3 ARG A 826 13.260 -5.086 -1.970 1.00 1.19 H new ATOM 0 HE ARG A 826 15.840 -5.994 -3.120 1.00 1.87 H new ATOM 0 HH11 ARG A 826 12.323 -5.801 -3.349 1.00 3.04 H new ATOM 0 HH12 ARG A 826 12.301 -6.068 -5.095 1.00 3.04 H new ATOM 0 HH21 ARG A 826 15.808 -6.331 -5.374 1.00 3.53 H new ATOM 0 HH22 ARG A 826 14.267 -6.366 -6.237 1.00 3.53 H new ATOM 721 N TYR A 827 15.193 -1.290 1.280 1.00 0.40 N ATOM 722 CA TYR A 827 15.795 0.001 0.961 1.00 0.45 C ATOM 723 C TYR A 827 16.759 0.419 2.080 1.00 0.77 C ATOM 724 O TYR A 827 17.017 1.598 2.308 1.00 1.15 O ATOM 725 CB TYR A 827 14.709 1.059 0.694 1.00 0.43 C ATOM 726 CG TYR A 827 15.229 2.425 0.276 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.761 2.624 -0.993 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.196 3.507 1.147 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.240 3.858 -1.385 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.673 4.747 0.761 1.00 1.13 C ATOM 731 CZ TYR A 827 16.166 4.938 -0.473 1.00 1.21 C ATOM 732 OH TYR A 827 16.675 6.147 -0.898 1.00 1.49 O ATOM 0 H TYR A 827 14.280 -1.232 1.730 1.00 0.40 H new ATOM 0 HA TYR A 827 16.376 -0.088 0.043 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.044 0.686 -0.085 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.108 1.176 1.596 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.800 1.797 -1.686 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.792 3.378 2.140 1.00 0.87 H new ATOM 0 HE1 TYR A 827 16.663 3.997 -2.369 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.648 5.570 1.460 1.00 1.13 H new ATOM 0 HH TYR A 827 16.568 6.814 -0.188 1.00 1.49 H new