USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=15 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 -141:sc= 0.524! USER MOD Set 1.2: A 803 CYS SG : rot -11:sc= 1.15! USER MOD Set 1.3: A 819 CYS SG : rot -24:sc= -2.15! USER MOD Set 1.4: A 823 CYS SG : rot 160:sc= 0.54 USER MOD Set 2.1: A 799 LYS NZ :NH3+ 174:sc= 0.735 (180deg=0) USER MOD Set 2.2: A 806 TYR OH : rot 180:sc= 0.649 USER MOD Single : A 796 ASN : amide:sc= -0.0952 X(o=-0.095,f=0.11) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ 171:sc= -0.0227 (180deg=-0.139) USER MOD Single : A 811 GLN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0257) USER MOD Single : A 820 SER OG : rot 180:sc= 0.0528 USER MOD Single : A 821 MET CE :methyl 160:sc= -1.34 (180deg=-2.59!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0.0428 USER MOD Single : A 825 LYS NZ :NH3+ 170:sc= -0.0113 (180deg=-0.127) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.215 4.638 -1.968 1.00 0.66 N ATOM 230 CA ASN A 796 -6.250 5.614 -1.472 1.00 0.56 C ATOM 231 C ASN A 796 -4.836 5.092 -1.686 1.00 0.43 C ATOM 232 O ASN A 796 -4.018 5.065 -0.763 1.00 0.44 O ATOM 233 CB ASN A 796 -6.490 5.913 0.019 1.00 0.75 C ATOM 234 CG ASN A 796 -6.523 4.659 0.885 1.00 0.93 C ATOM 235 OD1 ASN A 796 -5.492 4.174 1.349 1.00 1.68 O ATOM 236 ND2 ASN A 796 -7.717 4.145 1.142 1.00 1.01 N ATOM 0 HA ASN A 796 -6.377 6.544 -2.027 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.704 6.576 0.381 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.434 6.447 0.128 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -7.800 3.323 1.740 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -8.553 4.571 0.741 1.00 1.01 H new ATOM 243 N LEU A 797 -4.532 4.685 -2.911 1.00 0.40 N ATOM 244 CA LEU A 797 -3.316 3.953 -3.175 1.00 0.32 C ATOM 245 C LEU A 797 -2.171 4.899 -3.512 1.00 0.30 C ATOM 246 O LEU A 797 -2.371 5.973 -4.082 1.00 0.38 O ATOM 247 CB LEU A 797 -3.525 2.986 -4.344 1.00 0.38 C ATOM 248 CG LEU A 797 -4.842 2.200 -4.343 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.929 1.316 -5.576 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.980 1.363 -3.085 1.00 0.45 C ATOM 0 H LEU A 797 -5.114 4.852 -3.732 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.061 3.395 -2.274 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.465 3.553 -5.273 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.700 2.273 -4.351 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.663 2.917 -4.363 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.869 0.764 -5.562 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.885 1.936 -6.472 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.096 0.614 -5.580 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.923 0.817 -3.113 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.153 0.655 -3.026 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.963 2.014 -2.211 1.00 0.45 H new ATOM 262 N LEU A 798 -0.985 4.473 -3.155 1.00 0.23 N ATOM 263 CA LEU A 798 0.252 5.128 -3.541 1.00 0.23 C ATOM 264 C LEU A 798 1.274 4.023 -3.648 1.00 0.21 C ATOM 265 O LEU A 798 0.995 2.909 -3.196 1.00 0.43 O ATOM 266 CB LEU A 798 0.643 6.261 -2.555 1.00 0.31 C ATOM 267 CG LEU A 798 1.185 5.881 -1.163 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.349 4.806 -0.487 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.643 5.473 -1.253 1.00 1.31 C ATOM 0 H LEU A 798 -0.844 3.645 -2.576 1.00 0.23 H new ATOM 0 HA LEU A 798 0.163 5.649 -4.494 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.396 6.879 -3.045 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.237 6.887 -2.407 1.00 0.31 H new ATOM 0 HG LEU A 798 1.112 6.768 -0.534 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.774 4.575 0.490 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.673 5.164 -0.363 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.346 3.907 -1.103 1.00 1.30 H new ATOM 0 HD21 LEU A 798 3.009 5.208 -0.261 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.740 4.614 -1.917 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.230 6.303 -1.646 1.00 1.31 H new ATOM 281 N LYS A 799 2.423 4.255 -4.256 1.00 0.27 N ATOM 282 CA LYS A 799 3.246 3.109 -4.573 1.00 0.25 C ATOM 283 C LYS A 799 4.641 3.181 -3.983 1.00 0.23 C ATOM 284 O LYS A 799 5.286 4.229 -3.935 1.00 0.28 O ATOM 285 CB LYS A 799 3.305 2.862 -6.080 1.00 0.27 C ATOM 286 CG LYS A 799 4.047 3.960 -6.828 1.00 0.32 C ATOM 287 CD LYS A 799 4.043 3.734 -8.328 1.00 1.11 C ATOM 288 CE LYS A 799 4.743 4.870 -9.053 1.00 1.03 C ATOM 289 NZ LYS A 799 4.621 4.755 -10.530 1.00 1.78 N ATOM 0 H LYS A 799 2.789 5.168 -4.526 1.00 0.27 H new ATOM 0 HA LYS A 799 2.757 2.258 -4.099 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.794 1.906 -6.268 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.291 2.784 -6.471 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.587 4.923 -6.606 1.00 0.32 H new ATOM 0 HG3 LYS A 799 5.076 4.008 -6.472 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.539 2.791 -8.558 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.016 3.649 -8.684 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.320 5.821 -8.728 1.00 1.03 H new ATOM 0 HE3 LYS A 799 5.797 4.879 -8.777 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.024 5.602 -10.979 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 5.135 3.912 -10.856 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.618 4.670 -10.790 1.00 1.78 H new ATOM 303 N CYS A 800 5.039 2.011 -3.505 1.00 0.21 N ATOM 304 CA CYS A 800 6.372 1.716 -3.015 1.00 0.23 C ATOM 305 C CYS A 800 7.439 2.217 -3.983 1.00 0.21 C ATOM 306 O CYS A 800 7.665 1.596 -5.017 1.00 0.25 O ATOM 307 CB CYS A 800 6.429 0.189 -2.901 1.00 0.30 C ATOM 308 SG CYS A 800 8.033 -0.563 -2.560 1.00 0.28 S ATOM 0 H CYS A 800 4.412 1.208 -3.447 1.00 0.21 H new ATOM 0 HA CYS A 800 6.565 2.209 -2.062 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.741 -0.115 -2.112 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.052 -0.232 -3.833 1.00 0.30 H new ATOM 0 HG CYS A 800 8.153 -1.660 -3.248 1.00 0.28 H new ATOM 313 N GLU A 801 8.090 3.328 -3.653 1.00 0.22 N ATOM 314 CA GLU A 801 9.087 3.947 -4.539 1.00 0.27 C ATOM 315 C GLU A 801 10.355 3.099 -4.717 1.00 0.27 C ATOM 316 O GLU A 801 11.397 3.614 -5.125 1.00 0.36 O ATOM 317 CB GLU A 801 9.449 5.350 -4.047 1.00 0.42 C ATOM 318 CG GLU A 801 8.312 6.348 -4.185 1.00 1.31 C ATOM 319 CD GLU A 801 8.751 7.779 -3.954 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.473 8.331 -4.812 1.00 2.31 O ATOM 321 OE2 GLU A 801 8.373 8.365 -2.915 1.00 2.42 O ATOM 0 H GLU A 801 7.948 3.826 -2.774 1.00 0.22 H new ATOM 0 HA GLU A 801 8.620 4.015 -5.521 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.749 5.294 -3.001 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.311 5.712 -4.607 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.880 6.263 -5.182 1.00 1.31 H new ATOM 0 HG3 GLU A 801 7.526 6.095 -3.474 1.00 1.31 H new ATOM 328 N TYR A 802 10.272 1.808 -4.433 1.00 0.24 N ATOM 329 CA TYR A 802 11.377 0.904 -4.718 1.00 0.28 C ATOM 330 C TYR A 802 11.026 0.021 -5.916 1.00 0.28 C ATOM 331 O TYR A 802 11.863 -0.232 -6.782 1.00 0.51 O ATOM 332 CB TYR A 802 11.718 0.041 -3.492 1.00 0.31 C ATOM 333 CG TYR A 802 13.037 -0.696 -3.611 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.236 -0.089 -3.260 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.076 -2.004 -4.078 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.436 -0.767 -3.370 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.271 -2.688 -4.191 1.00 0.67 C ATOM 338 CZ TYR A 802 15.467 -2.031 -3.826 1.00 0.72 C ATOM 339 OH TYR A 802 16.643 -2.740 -3.944 1.00 0.87 O ATOM 0 H TYR A 802 9.457 1.365 -4.008 1.00 0.24 H new ATOM 0 HA TYR A 802 12.258 1.499 -4.959 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.747 0.678 -2.608 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.920 -0.685 -3.337 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.231 0.928 -2.896 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.156 -2.495 -4.358 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.356 -0.277 -3.087 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.290 -3.706 -4.552 1.00 0.67 H new ATOM 0 HH TYR A 802 16.451 -3.636 -4.291 1.00 0.87 H new ATOM 349 N CYS A 803 9.777 -0.440 -5.953 1.00 0.28 N ATOM 350 CA CYS A 803 9.294 -1.290 -7.038 1.00 0.26 C ATOM 351 C CYS A 803 8.173 -0.625 -7.845 1.00 0.22 C ATOM 352 O CYS A 803 8.089 -0.813 -9.060 1.00 0.25 O ATOM 353 CB CYS A 803 8.828 -2.629 -6.472 1.00 0.29 C ATOM 354 SG CYS A 803 7.756 -2.467 -5.015 1.00 0.29 S ATOM 0 H CYS A 803 9.078 -0.237 -5.239 1.00 0.28 H new ATOM 0 HA CYS A 803 10.122 -1.453 -7.727 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.292 -3.176 -7.248 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.701 -3.226 -6.206 1.00 0.29 H new ATOM 0 HG CYS A 803 7.787 -1.239 -4.588 1.00 0.29 H new ATOM 359 N GLY A 804 7.336 0.165 -7.190 1.00 0.22 N ATOM 360 CA GLY A 804 6.294 0.877 -7.899 1.00 0.24 C ATOM 361 C GLY A 804 4.937 0.208 -7.795 1.00 0.23 C ATOM 362 O GLY A 804 4.065 0.449 -8.625 1.00 0.27 O ATOM 0 H GLY A 804 7.359 0.326 -6.183 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.223 1.891 -7.505 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.571 0.961 -8.950 1.00 0.24 H new ATOM 366 N LYS A 805 4.741 -0.614 -6.777 1.00 0.22 N ATOM 367 CA LYS A 805 3.474 -1.314 -6.608 1.00 0.26 C ATOM 368 C LYS A 805 2.451 -0.424 -5.916 1.00 0.20 C ATOM 369 O LYS A 805 2.732 0.138 -4.856 1.00 0.21 O ATOM 370 CB LYS A 805 3.669 -2.597 -5.803 1.00 0.39 C ATOM 371 CG LYS A 805 4.449 -3.668 -6.548 1.00 0.96 C ATOM 372 CD LYS A 805 4.495 -4.972 -5.763 1.00 1.57 C ATOM 373 CE LYS A 805 3.097 -5.517 -5.485 1.00 2.01 C ATOM 374 NZ LYS A 805 2.332 -5.767 -6.735 1.00 2.31 N ATOM 0 H LYS A 805 5.437 -0.813 -6.058 1.00 0.22 H new ATOM 0 HA LYS A 805 3.102 -1.571 -7.600 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.190 -2.359 -4.875 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.693 -2.995 -5.527 1.00 0.39 H new ATOM 0 HG2 LYS A 805 3.990 -3.844 -7.521 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.464 -3.318 -6.733 1.00 0.96 H new ATOM 0 HD2 LYS A 805 5.069 -5.712 -6.321 1.00 1.57 H new ATOM 0 HD3 LYS A 805 5.016 -4.810 -4.819 1.00 1.57 H new ATOM 0 HE2 LYS A 805 3.177 -6.445 -4.918 1.00 2.01 H new ATOM 0 HE3 LYS A 805 2.550 -4.809 -4.862 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 1.454 -6.276 -6.509 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 2.100 -4.860 -7.187 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 2.907 -6.341 -7.385 1.00 2.31 H new ATOM 388 N TYR A 806 1.265 -0.324 -6.501 1.00 0.18 N ATOM 389 CA TYR A 806 0.200 0.496 -5.936 1.00 0.18 C ATOM 390 C TYR A 806 -0.589 -0.322 -4.934 1.00 0.21 C ATOM 391 O TYR A 806 -1.085 -1.404 -5.248 1.00 0.26 O ATOM 392 CB TYR A 806 -0.745 1.021 -7.019 1.00 0.23 C ATOM 393 CG TYR A 806 -0.098 1.961 -8.010 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.004 3.319 -7.744 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.417 1.484 -9.206 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.599 4.178 -8.648 1.00 0.66 C ATOM 397 CE2 TYR A 806 1.015 2.334 -10.115 1.00 0.69 C ATOM 398 CZ TYR A 806 1.078 3.696 -9.833 1.00 0.72 C ATOM 399 OH TYR A 806 1.693 4.536 -10.738 1.00 0.93 O ATOM 0 H TYR A 806 1.015 -0.801 -7.367 1.00 0.18 H new ATOM 0 HA TYR A 806 0.661 1.354 -5.446 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.164 0.173 -7.561 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.578 1.535 -6.539 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.387 3.710 -6.817 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.349 0.430 -9.430 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.685 5.230 -8.418 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.429 1.947 -11.034 1.00 0.69 H new ATOM 0 HH TYR A 806 1.972 4.022 -11.524 1.00 0.93 H new ATOM 409 N ALA A 807 -0.714 0.217 -3.738 1.00 0.22 N ATOM 410 CA ALA A 807 -1.342 -0.489 -2.638 1.00 0.26 C ATOM 411 C ALA A 807 -1.931 0.515 -1.656 1.00 0.24 C ATOM 412 O ALA A 807 -1.563 1.692 -1.683 1.00 0.24 O ATOM 413 CB ALA A 807 -0.312 -1.380 -1.953 1.00 0.31 C ATOM 0 H ALA A 807 -0.385 1.153 -3.501 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.150 -1.117 -3.013 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.783 -1.911 -1.126 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.080 -2.101 -2.671 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.504 -0.766 -1.572 1.00 0.31 H new ATOM 419 N PRO A 808 -2.868 0.080 -0.792 1.00 0.25 N ATOM 420 CA PRO A 808 -3.519 0.976 0.157 1.00 0.24 C ATOM 421 C PRO A 808 -2.540 1.462 1.211 1.00 0.22 C ATOM 422 O PRO A 808 -1.805 0.672 1.805 1.00 0.24 O ATOM 423 CB PRO A 808 -4.625 0.120 0.781 1.00 0.28 C ATOM 424 CG PRO A 808 -4.195 -1.291 0.580 1.00 0.57 C ATOM 425 CD PRO A 808 -3.341 -1.311 -0.659 1.00 0.32 C ATOM 0 HA PRO A 808 -3.908 1.876 -0.319 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.746 0.346 1.840 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.586 0.310 0.302 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.634 -1.651 1.442 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.059 -1.946 0.465 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.508 -2.007 -0.558 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.913 -1.623 -1.533 1.00 0.32 H new ATOM 433 N ALA A 809 -2.514 2.780 1.389 1.00 0.22 N ATOM 434 CA ALA A 809 -1.616 3.451 2.337 1.00 0.24 C ATOM 435 C ALA A 809 -1.531 2.761 3.701 1.00 0.24 C ATOM 436 O ALA A 809 -0.529 2.890 4.400 1.00 0.29 O ATOM 437 CB ALA A 809 -2.058 4.892 2.520 1.00 0.28 C ATOM 0 H ALA A 809 -3.119 3.422 0.877 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.616 3.402 1.905 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.391 5.390 3.224 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.024 5.408 1.560 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.077 4.914 2.907 1.00 0.28 H new ATOM 443 N GLU A 810 -2.588 2.046 4.071 1.00 0.23 N ATOM 444 CA GLU A 810 -2.648 1.327 5.344 1.00 0.25 C ATOM 445 C GLU A 810 -1.538 0.277 5.453 1.00 0.26 C ATOM 446 O GLU A 810 -1.113 -0.083 6.550 1.00 0.34 O ATOM 447 CB GLU A 810 -4.011 0.645 5.498 1.00 0.31 C ATOM 448 CG GLU A 810 -4.318 -0.351 4.389 1.00 1.25 C ATOM 449 CD GLU A 810 -5.621 -1.088 4.607 1.00 2.13 C ATOM 450 OE1 GLU A 810 -6.680 -0.579 4.182 1.00 2.64 O ATOM 451 OE2 GLU A 810 -5.592 -2.182 5.210 1.00 2.86 O ATOM 0 H GLU A 810 -3.427 1.947 3.500 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.506 2.057 6.141 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.045 0.130 6.458 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -4.790 1.407 5.518 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -4.359 0.175 3.435 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.505 -1.073 4.320 1.00 1.25 H new ATOM 458 N GLN A 811 -1.085 -0.216 4.308 1.00 0.30 N ATOM 459 CA GLN A 811 -0.095 -1.276 4.270 1.00 0.39 C ATOM 460 C GLN A 811 1.297 -0.690 4.445 1.00 0.40 C ATOM 461 O GLN A 811 2.211 -1.357 4.934 1.00 0.54 O ATOM 462 CB GLN A 811 -0.207 -2.038 2.951 1.00 0.55 C ATOM 463 CG GLN A 811 0.923 -3.015 2.694 1.00 0.79 C ATOM 464 CD GLN A 811 0.875 -3.590 1.297 1.00 0.76 C ATOM 465 OE1 GLN A 811 0.318 -4.665 1.067 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.409 -2.843 0.343 1.00 0.80 N ATOM 0 H GLN A 811 -1.392 0.106 3.390 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.276 -1.974 5.087 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.151 -2.582 2.939 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.243 -1.319 2.132 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.878 -2.511 2.845 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.872 -3.826 3.421 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.860 -1.959 0.580 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.369 -3.151 -0.629 1.00 0.80 H new ATOM 475 N PHE A 812 1.446 0.560 4.010 1.00 0.41 N ATOM 476 CA PHE A 812 2.691 1.305 4.160 1.00 0.45 C ATOM 477 C PHE A 812 2.975 1.650 5.620 1.00 0.50 C ATOM 478 O PHE A 812 3.016 2.815 6.017 1.00 0.50 O ATOM 479 CB PHE A 812 2.616 2.576 3.309 1.00 0.43 C ATOM 480 CG PHE A 812 2.607 2.295 1.831 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.546 1.626 1.238 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.671 2.682 1.036 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.551 1.350 -0.115 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.680 2.411 -0.317 1.00 0.54 C ATOM 485 CZ PHE A 812 2.621 1.742 -0.893 1.00 0.46 C ATOM 0 H PHE A 812 0.705 1.084 3.544 1.00 0.41 H new ATOM 0 HA PHE A 812 3.515 0.678 3.818 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.716 3.131 3.573 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.466 3.216 3.546 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.706 1.317 1.842 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.506 3.203 1.480 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.719 0.828 -0.564 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.517 2.723 -0.925 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.629 1.525 -1.951 1.00 0.46 H new ATOM 495 N ARG A 813 3.160 0.607 6.398 1.00 0.61 N ATOM 496 CA ARG A 813 3.487 0.695 7.806 1.00 0.70 C ATOM 497 C ARG A 813 4.957 1.028 7.996 1.00 0.61 C ATOM 498 O ARG A 813 5.830 0.517 7.292 1.00 1.07 O ATOM 499 CB ARG A 813 3.117 -0.634 8.461 1.00 0.98 C ATOM 500 CG ARG A 813 1.629 -0.912 8.338 1.00 1.09 C ATOM 501 CD ARG A 813 1.265 -2.352 8.641 1.00 1.43 C ATOM 502 NE ARG A 813 -0.144 -2.602 8.340 1.00 2.25 N ATOM 503 CZ ARG A 813 -0.628 -3.761 7.895 1.00 3.06 C ATOM 504 NH1 ARG A 813 0.160 -4.821 7.796 1.00 3.30 N ATOM 505 NH2 ARG A 813 -1.909 -3.863 7.566 1.00 4.06 N ATOM 0 H ARG A 813 3.085 -0.353 6.061 1.00 0.61 H new ATOM 0 HA ARG A 813 2.923 1.499 8.278 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.680 -1.442 7.994 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.400 -0.615 9.513 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.086 -0.256 9.018 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.302 -0.666 7.328 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.892 -3.022 8.054 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.462 -2.569 9.691 1.00 1.43 H new ATOM 0 HE ARG A 813 -0.802 -1.836 8.480 1.00 2.25 H new ATOM 0 HH11 ARG A 813 1.143 -4.753 8.061 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -0.216 -5.706 7.455 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -2.524 -3.054 7.654 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -2.279 -4.750 7.225 1.00 4.06 H new ATOM 519 N GLY A 814 5.217 1.916 8.938 1.00 1.42 N ATOM 520 CA GLY A 814 6.541 2.466 9.091 1.00 1.49 C ATOM 521 C GLY A 814 6.642 3.798 8.391 1.00 1.28 C ATOM 522 O GLY A 814 6.762 4.840 9.037 1.00 2.06 O ATOM 0 H GLY A 814 4.529 2.267 9.604 1.00 1.42 H new ATOM 0 HA2 GLY A 814 6.772 2.586 10.150 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.278 1.776 8.681 1.00 1.49 H new ATOM 526 N SER A 815 6.547 3.769 7.066 1.00 0.54 N ATOM 527 CA SER A 815 6.571 4.985 6.269 1.00 0.73 C ATOM 528 C SER A 815 5.757 4.808 4.992 1.00 0.74 C ATOM 529 O SER A 815 5.875 3.783 4.316 1.00 1.58 O ATOM 530 CB SER A 815 8.009 5.366 5.909 1.00 1.16 C ATOM 531 OG SER A 815 8.749 5.740 7.057 1.00 1.93 O ATOM 0 H SER A 815 6.452 2.912 6.522 1.00 0.54 H new ATOM 0 HA SER A 815 6.129 5.784 6.865 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.498 4.524 5.418 1.00 1.16 H new ATOM 0 HB3 SER A 815 8.001 6.190 5.196 1.00 1.16 H new ATOM 0 HG SER A 815 9.663 5.976 6.794 1.00 1.93 H new ATOM 537 N LYS A 816 4.939 5.800 4.656 1.00 0.63 N ATOM 538 CA LYS A 816 4.195 5.789 3.397 1.00 0.54 C ATOM 539 C LYS A 816 5.131 6.127 2.236 1.00 0.54 C ATOM 540 O LYS A 816 5.026 7.183 1.609 1.00 0.77 O ATOM 541 CB LYS A 816 3.023 6.774 3.445 1.00 0.68 C ATOM 542 CG LYS A 816 1.773 6.227 4.131 1.00 0.87 C ATOM 543 CD LYS A 816 2.016 5.884 5.592 1.00 1.16 C ATOM 544 CE LYS A 816 0.804 5.214 6.222 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.366 6.129 6.294 1.00 1.66 N ATOM 0 H LYS A 816 4.773 6.622 5.236 1.00 0.63 H new ATOM 0 HA LYS A 816 3.787 4.790 3.245 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.343 7.677 3.965 1.00 0.68 H new ATOM 0 HB3 LYS A 816 2.767 7.066 2.427 1.00 0.68 H new ATOM 0 HG2 LYS A 816 0.972 6.963 4.062 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.433 5.336 3.603 1.00 0.87 H new ATOM 0 HD2 LYS A 816 2.879 5.224 5.672 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.257 6.792 6.144 1.00 1.16 H new ATOM 0 HE2 LYS A 816 0.537 4.330 5.643 1.00 1.24 H new ATOM 0 HE3 LYS A 816 1.059 4.873 7.225 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -1.142 5.661 6.805 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 -0.096 6.999 6.795 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.680 6.367 5.332 1.00 1.66 H new ATOM 559 N ARG A 817 6.050 5.217 1.976 1.00 0.44 N ATOM 560 CA ARG A 817 7.093 5.382 0.973 1.00 0.44 C ATOM 561 C ARG A 817 7.375 4.038 0.332 1.00 0.33 C ATOM 562 O ARG A 817 7.659 3.952 -0.862 1.00 0.34 O ATOM 563 CB ARG A 817 8.392 5.903 1.606 1.00 0.52 C ATOM 564 CG ARG A 817 8.308 7.320 2.148 1.00 0.74 C ATOM 565 CD ARG A 817 9.665 7.813 2.629 1.00 1.10 C ATOM 566 NE ARG A 817 10.631 7.920 1.533 1.00 1.63 N ATOM 567 CZ ARG A 817 11.928 8.170 1.699 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.449 8.249 2.915 1.00 2.59 N ATOM 569 NH2 ARG A 817 12.715 8.316 0.641 1.00 3.20 N ATOM 0 H ARG A 817 6.096 4.323 2.464 1.00 0.44 H new ATOM 0 HA ARG A 817 6.748 6.104 0.233 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.679 5.234 2.417 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.187 5.860 0.861 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.932 7.986 1.372 1.00 0.74 H new ATOM 0 HG3 ARG A 817 7.594 7.354 2.971 1.00 0.74 H new ATOM 0 HD2 ARG A 817 9.549 8.786 3.106 1.00 1.10 H new ATOM 0 HD3 ARG A 817 10.051 7.131 3.387 1.00 1.10 H new ATOM 0 HE ARG A 817 10.288 7.795 0.581 1.00 1.63 H new ATOM 0 HH11 ARG A 817 11.855 8.118 3.734 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.444 8.441 3.032 1.00 2.59 H new ATOM 0 HH21 ARG A 817 12.326 8.237 -0.299 1.00 3.20 H new ATOM 0 HH22 ARG A 817 13.709 8.508 0.767 1.00 3.20 H new ATOM 583 N PHE A 818 7.278 2.982 1.130 1.00 0.28 N ATOM 584 CA PHE A 818 7.496 1.639 0.652 1.00 0.27 C ATOM 585 C PHE A 818 6.407 0.749 1.212 1.00 0.33 C ATOM 586 O PHE A 818 5.820 1.073 2.243 1.00 0.52 O ATOM 587 CB PHE A 818 8.866 1.128 1.112 1.00 0.25 C ATOM 588 CG PHE A 818 10.015 1.986 0.656 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.496 1.894 -0.642 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.605 2.893 1.522 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.543 2.690 -1.065 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.650 3.693 1.103 1.00 0.44 C ATOM 593 CZ PHE A 818 12.120 3.591 -0.191 1.00 0.40 C ATOM 0 H PHE A 818 7.046 3.041 2.122 1.00 0.28 H new ATOM 0 HA PHE A 818 7.471 1.628 -0.438 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.876 1.071 2.200 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.010 0.114 0.738 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.047 1.192 -1.329 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.243 2.975 2.536 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.910 2.608 -2.077 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.099 4.398 1.787 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.938 4.215 -0.520 1.00 0.40 H new ATOM 603 N CYS A 819 6.123 -0.350 0.538 1.00 0.27 N ATOM 604 CA CYS A 819 5.210 -1.343 1.060 1.00 0.31 C ATOM 605 C CYS A 819 5.857 -2.029 2.280 1.00 0.50 C ATOM 606 O CYS A 819 6.792 -1.481 2.856 1.00 1.36 O ATOM 607 CB CYS A 819 4.763 -2.289 -0.064 1.00 0.45 C ATOM 608 SG CYS A 819 6.026 -2.609 -1.316 1.00 0.47 S ATOM 0 H CYS A 819 6.515 -0.576 -0.376 1.00 0.27 H new ATOM 0 HA CYS A 819 4.289 -0.889 1.426 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.457 -3.238 0.376 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.885 -1.865 -0.551 1.00 0.45 H new ATOM 0 HG CYS A 819 6.874 -1.624 -1.339 1.00 0.47 H new ATOM 613 N SER A 820 5.393 -3.220 2.647 1.00 0.53 N ATOM 614 CA SER A 820 5.548 -3.751 4.004 1.00 0.40 C ATOM 615 C SER A 820 7.011 -4.013 4.419 1.00 0.43 C ATOM 616 O SER A 820 7.817 -3.091 4.504 1.00 0.53 O ATOM 617 CB SER A 820 4.728 -5.035 4.107 1.00 0.61 C ATOM 618 OG SER A 820 5.058 -5.938 3.063 1.00 1.18 O ATOM 0 H SER A 820 4.898 -3.847 2.013 1.00 0.53 H new ATOM 0 HA SER A 820 5.189 -2.990 4.697 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.908 -5.509 5.072 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.665 -4.796 4.063 1.00 0.61 H new ATOM 0 HG SER A 820 4.520 -6.752 3.153 1.00 1.18 H new ATOM 624 N MET A 821 7.370 -5.256 4.688 1.00 0.44 N ATOM 625 CA MET A 821 8.629 -5.513 5.379 1.00 0.45 C ATOM 626 C MET A 821 9.792 -5.585 4.412 1.00 0.37 C ATOM 627 O MET A 821 10.695 -4.759 4.485 1.00 0.33 O ATOM 628 CB MET A 821 8.538 -6.798 6.206 1.00 0.61 C ATOM 629 CG MET A 821 7.573 -6.707 7.379 1.00 0.98 C ATOM 630 SD MET A 821 8.351 -6.160 8.918 1.00 1.57 S ATOM 631 CE MET A 821 8.766 -4.456 8.545 1.00 2.10 C ATOM 0 H MET A 821 6.827 -6.086 4.448 1.00 0.44 H new ATOM 0 HA MET A 821 8.811 -4.676 6.053 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.228 -7.616 5.556 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.530 -7.048 6.582 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.768 -6.018 7.124 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.117 -7.684 7.540 1.00 0.98 H new ATOM 0 HE1 MET A 821 8.914 -3.906 9.474 1.00 2.10 H new ATOM 0 HE2 MET A 821 9.682 -4.425 7.956 1.00 2.10 H new ATOM 0 HE3 MET A 821 7.955 -4.000 7.978 1.00 2.10 H new ATOM 641 N THR A 822 9.747 -6.548 3.504 1.00 0.41 N ATOM 642 CA THR A 822 10.805 -6.748 2.519 1.00 0.41 C ATOM 643 C THR A 822 11.249 -5.442 1.862 1.00 0.35 C ATOM 644 O THR A 822 12.439 -5.149 1.809 1.00 0.37 O ATOM 645 CB THR A 822 10.337 -7.707 1.416 1.00 0.53 C ATOM 646 OG1 THR A 822 9.598 -8.791 1.999 1.00 0.73 O ATOM 647 CG2 THR A 822 11.531 -8.254 0.645 1.00 0.77 C ATOM 0 H THR A 822 8.978 -7.214 3.427 1.00 0.41 H new ATOM 0 HA THR A 822 11.652 -7.168 3.062 1.00 0.41 H new ATOM 0 HB THR A 822 9.695 -7.160 0.725 1.00 0.53 H new ATOM 0 HG1 THR A 822 9.299 -9.401 1.292 1.00 0.73 H new ATOM 0 HG21 THR A 822 11.182 -8.932 -0.133 1.00 0.77 H new ATOM 0 HG22 THR A 822 12.078 -7.429 0.189 1.00 0.77 H new ATOM 0 HG23 THR A 822 12.189 -8.793 1.327 1.00 0.77 H new ATOM 655 N CYS A 823 10.303 -4.665 1.369 1.00 0.33 N ATOM 656 CA CYS A 823 10.631 -3.443 0.650 1.00 0.30 C ATOM 657 C CYS A 823 11.175 -2.331 1.543 1.00 0.25 C ATOM 658 O CYS A 823 12.212 -1.744 1.225 1.00 0.30 O ATOM 659 CB CYS A 823 9.437 -2.971 -0.154 1.00 0.31 C ATOM 660 SG CYS A 823 9.169 -3.977 -1.629 1.00 0.62 S ATOM 0 H CYS A 823 9.304 -4.855 1.451 1.00 0.33 H new ATOM 0 HA CYS A 823 11.446 -3.691 -0.030 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.545 -3.001 0.472 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.586 -1.932 -0.447 1.00 0.31 H new ATOM 0 HG CYS A 823 7.947 -3.821 -2.044 1.00 0.62 H new ATOM 665 N ALA A 824 10.496 -2.026 2.645 1.00 0.21 N ATOM 666 CA ALA A 824 10.985 -1.001 3.549 1.00 0.23 C ATOM 667 C ALA A 824 12.363 -1.372 4.094 1.00 0.26 C ATOM 668 O ALA A 824 13.268 -0.534 4.131 1.00 0.32 O ATOM 669 CB ALA A 824 9.999 -0.765 4.677 1.00 0.26 C ATOM 0 H ALA A 824 9.621 -2.468 2.927 1.00 0.21 H new ATOM 0 HA ALA A 824 11.085 -0.071 2.989 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.385 0.007 5.343 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.043 -0.442 4.263 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.858 -1.690 5.237 1.00 0.26 H new ATOM 675 N LYS A 825 12.531 -2.632 4.500 1.00 0.26 N ATOM 676 CA LYS A 825 13.819 -3.088 5.010 1.00 0.38 C ATOM 677 C LYS A 825 14.868 -3.105 3.901 1.00 0.41 C ATOM 678 O LYS A 825 16.061 -2.993 4.166 1.00 0.49 O ATOM 679 CB LYS A 825 13.701 -4.477 5.674 1.00 0.49 C ATOM 680 CG LYS A 825 13.500 -5.658 4.724 1.00 1.13 C ATOM 681 CD LYS A 825 14.812 -6.212 4.180 1.00 1.92 C ATOM 682 CE LYS A 825 15.700 -6.757 5.287 1.00 2.14 C ATOM 683 NZ LYS A 825 15.075 -7.907 5.992 1.00 2.60 N ATOM 0 H LYS A 825 11.801 -3.344 4.485 1.00 0.26 H new ATOM 0 HA LYS A 825 14.141 -2.381 5.774 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.603 -4.656 6.259 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.866 -4.453 6.375 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.965 -6.451 5.247 1.00 1.13 H new ATOM 0 HG3 LYS A 825 12.871 -5.345 3.891 1.00 1.13 H new ATOM 0 HD2 LYS A 825 14.601 -7.004 3.461 1.00 1.92 H new ATOM 0 HD3 LYS A 825 15.343 -5.426 3.643 1.00 1.92 H new ATOM 0 HE2 LYS A 825 16.656 -7.068 4.864 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.911 -5.964 6.005 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.775 -8.352 6.619 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.269 -7.571 6.557 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.743 -8.603 5.294 1.00 2.60 H new ATOM 697 N ARG A 826 14.412 -3.254 2.658 1.00 0.39 N ATOM 698 CA ARG A 826 15.315 -3.354 1.517 1.00 0.51 C ATOM 699 C ARG A 826 16.052 -2.041 1.304 1.00 0.52 C ATOM 700 O ARG A 826 17.200 -2.018 0.859 1.00 0.65 O ATOM 701 CB ARG A 826 14.528 -3.710 0.251 1.00 0.61 C ATOM 702 CG ARG A 826 15.401 -3.999 -0.959 1.00 0.77 C ATOM 703 CD ARG A 826 16.288 -5.210 -0.733 1.00 1.19 C ATOM 704 NE ARG A 826 15.515 -6.443 -0.589 1.00 1.87 N ATOM 705 CZ ARG A 826 16.025 -7.589 -0.139 1.00 2.68 C ATOM 706 NH1 ARG A 826 17.300 -7.646 0.231 1.00 3.04 N ATOM 707 NH2 ARG A 826 15.267 -8.675 -0.070 1.00 3.53 N ATOM 0 H ARG A 826 13.422 -3.308 2.418 1.00 0.39 H new ATOM 0 HA ARG A 826 16.042 -4.139 1.723 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.907 -4.582 0.455 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.854 -2.888 0.012 1.00 0.61 H new ATOM 0 HG2 ARG A 826 14.770 -4.168 -1.832 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.021 -3.129 -1.177 1.00 0.77 H new ATOM 0 HD2 ARG A 826 16.980 -5.313 -1.569 1.00 1.19 H new ATOM 0 HD3 ARG A 826 16.891 -5.055 0.162 1.00 1.19 H new ATOM 0 HE ARG A 826 14.529 -6.425 -0.848 1.00 1.87 H new ATOM 0 HH11 ARG A 826 17.886 -6.814 0.170 1.00 3.04 H new ATOM 0 HH12 ARG A 826 17.692 -8.522 0.576 1.00 3.04 H new ATOM 0 HH21 ARG A 826 14.290 -8.635 -0.362 1.00 3.53 H new ATOM 0 HH22 ARG A 826 15.661 -9.551 0.275 1.00 3.53 H new ATOM 721 N TYR A 827 15.382 -0.948 1.639 1.00 0.40 N ATOM 722 CA TYR A 827 15.977 0.370 1.487 1.00 0.45 C ATOM 723 C TYR A 827 16.836 0.696 2.709 1.00 0.77 C ATOM 724 O TYR A 827 17.754 1.510 2.629 1.00 1.15 O ATOM 725 CB TYR A 827 14.901 1.438 1.226 1.00 0.43 C ATOM 726 CG TYR A 827 15.357 2.862 1.468 1.00 0.66 C ATOM 727 CD1 TYR A 827 16.188 3.502 0.557 1.00 0.86 C ATOM 728 CD2 TYR A 827 14.953 3.568 2.593 1.00 0.87 C ATOM 729 CE1 TYR A 827 16.603 4.802 0.757 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.365 4.871 2.803 1.00 1.13 C ATOM 731 CZ TYR A 827 16.200 5.470 1.945 1.00 1.21 C ATOM 732 OH TYR A 827 16.597 6.784 2.079 1.00 1.49 O ATOM 0 H TYR A 827 14.434 -0.948 2.015 1.00 0.40 H new ATOM 0 HA TYR A 827 16.628 0.369 0.613 1.00 0.45 H new ATOM 0 HB2 TYR A 827 14.562 1.349 0.194 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.041 1.232 1.863 1.00 0.43 H new ATOM 0 HD1 TYR A 827 16.515 2.971 -0.325 1.00 0.86 H new ATOM 0 HD2 TYR A 827 14.307 3.092 3.316 1.00 0.87 H new ATOM 0 HE1 TYR A 827 17.221 5.302 0.026 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.010 5.411 3.668 1.00 1.13 H new ATOM 0 HH TYR A 827 16.264 7.141 2.929 1.00 1.49 H new