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 176:sc= 0.121! USER MOD Set 1.2: A 803 CYS SG : rot -30:sc= -1.06! USER MOD Set 1.3: A 819 CYS SG : rot -24:sc= -1.49! USER MOD Set 1.4: A 823 CYS SG : rot 152:sc= 1.06 USER MOD Set 2.1: A 799 LYS NZ :NH3+ -178:sc= 0.887 (180deg=-0.206) USER MOD Set 2.2: A 806 TYR OH : rot 180:sc= 0.899 USER MOD Single : A 796 ASN : amide:sc= 0.151 X(o=0.15,f=0) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ -110:sc= -0.649 (180deg=-2.68!) USER MOD Single : A 811 GLN : amide:sc= -1.91 K(o=-1.9,f=-0.13) USER MOD Single : A 815 SER OG : rot 150:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ -155:sc= 1.31 (180deg=1.17) USER MOD Single : A 820 SER OG : rot 180:sc= 0.0233 USER MOD Single : A 821 MET CE :methyl 143:sc= -1.02 (180deg=-3.33!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0 USER MOD Single : A 825 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 827 TYR OH : rot 80:sc= 0.61 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -6.984 5.688 -1.663 1.00 0.66 N ATOM 230 CA ASN A 796 -5.839 6.452 -1.152 1.00 0.56 C ATOM 231 C ASN A 796 -4.520 5.734 -1.426 1.00 0.43 C ATOM 232 O ASN A 796 -3.721 5.489 -0.515 1.00 0.44 O ATOM 233 CB ASN A 796 -6.001 6.769 0.351 1.00 0.75 C ATOM 234 CG ASN A 796 -6.390 5.571 1.208 1.00 0.93 C ATOM 235 OD1 ASN A 796 -7.569 5.337 1.478 1.00 1.68 O ATOM 236 ND2 ASN A 796 -5.405 4.804 1.636 1.00 1.01 N ATOM 0 HA ASN A 796 -5.814 7.400 -1.690 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.064 7.180 0.726 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -6.758 7.544 0.467 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.608 3.986 2.211 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -4.440 5.029 1.392 1.00 1.01 H new ATOM 243 N LEU A 797 -4.292 5.399 -2.691 1.00 0.40 N ATOM 244 CA LEU A 797 -3.178 4.567 -3.071 1.00 0.32 C ATOM 245 C LEU A 797 -1.939 5.412 -3.309 1.00 0.30 C ATOM 246 O LEU A 797 -2.018 6.580 -3.693 1.00 0.38 O ATOM 247 CB LEU A 797 -3.504 3.809 -4.358 1.00 0.38 C ATOM 248 CG LEU A 797 -4.848 3.076 -4.396 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.173 2.652 -5.817 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.828 1.859 -3.488 1.00 0.45 C ATOM 0 H LEU A 797 -4.876 5.699 -3.471 1.00 0.40 H new ATOM 0 HA LEU A 797 -2.990 3.863 -2.260 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.477 4.516 -5.187 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.713 3.081 -4.535 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.618 3.761 -4.040 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -6.131 2.132 -5.831 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.229 3.533 -6.456 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.393 1.986 -6.185 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.794 1.356 -3.533 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.046 1.174 -3.815 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.630 2.173 -2.463 1.00 0.45 H new ATOM 262 N LEU A 798 -0.810 4.803 -3.070 1.00 0.23 N ATOM 263 CA LEU A 798 0.484 5.350 -3.419 1.00 0.23 C ATOM 264 C LEU A 798 1.361 4.154 -3.687 1.00 0.21 C ATOM 265 O LEU A 798 0.881 3.026 -3.534 1.00 0.43 O ATOM 266 CB LEU A 798 1.029 6.315 -2.325 1.00 0.31 C ATOM 267 CG LEU A 798 1.375 5.752 -0.930 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.233 4.949 -0.329 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.652 4.939 -0.982 1.00 1.31 C ATOM 0 H LEU A 798 -0.757 3.891 -2.617 1.00 0.23 H new ATOM 0 HA LEU A 798 0.440 5.987 -4.303 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.929 6.786 -2.721 1.00 0.31 H new ATOM 0 HB3 LEU A 798 0.291 7.105 -2.186 1.00 0.31 H new ATOM 0 HG LEU A 798 1.536 6.604 -0.270 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.528 4.575 0.652 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.645 5.586 -0.226 1.00 1.30 H new ATOM 0 HD13 LEU A 798 -0.004 4.108 -0.981 1.00 1.30 H new ATOM 0 HD21 LEU A 798 2.877 4.552 0.012 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.526 4.108 -1.676 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.473 5.572 -1.319 1.00 1.31 H new ATOM 281 N LYS A 799 2.603 4.323 -4.091 1.00 0.27 N ATOM 282 CA LYS A 799 3.352 3.135 -4.438 1.00 0.25 C ATOM 283 C LYS A 799 4.770 3.149 -3.916 1.00 0.23 C ATOM 284 O LYS A 799 5.453 4.174 -3.858 1.00 0.28 O ATOM 285 CB LYS A 799 3.345 2.874 -5.947 1.00 0.27 C ATOM 286 CG LYS A 799 4.124 3.912 -6.738 1.00 0.32 C ATOM 287 CD LYS A 799 4.223 3.552 -8.209 1.00 1.11 C ATOM 288 CE LYS A 799 4.854 4.676 -9.013 1.00 1.03 C ATOM 289 NZ LYS A 799 3.979 5.877 -9.070 1.00 1.78 N ATOM 0 H LYS A 799 3.092 5.214 -4.184 1.00 0.27 H new ATOM 0 HA LYS A 799 2.835 2.314 -3.941 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.767 1.888 -6.140 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.314 2.855 -6.301 1.00 0.27 H new ATOM 0 HG2 LYS A 799 3.641 4.884 -6.635 1.00 0.32 H new ATOM 0 HG3 LYS A 799 5.126 4.008 -6.320 1.00 0.32 H new ATOM 0 HD2 LYS A 799 4.815 2.644 -8.324 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.229 3.336 -8.600 1.00 1.11 H new ATOM 0 HE2 LYS A 799 5.812 4.946 -8.569 1.00 1.03 H new ATOM 0 HE3 LYS A 799 5.058 4.328 -10.025 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 4.431 6.608 -9.656 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 3.061 5.619 -9.486 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.832 6.245 -8.109 1.00 1.78 H new ATOM 303 N CYS A 800 5.143 1.955 -3.499 1.00 0.21 N ATOM 304 CA CYS A 800 6.470 1.595 -3.052 1.00 0.23 C ATOM 305 C CYS A 800 7.545 2.125 -4.000 1.00 0.21 C ATOM 306 O CYS A 800 7.667 1.650 -5.124 1.00 0.25 O ATOM 307 CB CYS A 800 6.469 0.068 -3.018 1.00 0.30 C ATOM 308 SG CYS A 800 8.024 -0.758 -2.657 1.00 0.28 S ATOM 0 H CYS A 800 4.493 1.170 -3.462 1.00 0.21 H new ATOM 0 HA CYS A 800 6.701 2.028 -2.079 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.739 -0.251 -2.274 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.116 -0.289 -3.985 1.00 0.30 H new ATOM 0 HG CYS A 800 7.825 -2.040 -2.574 1.00 0.28 H new ATOM 313 N GLU A 801 8.316 3.106 -3.535 1.00 0.22 N ATOM 314 CA GLU A 801 9.397 3.721 -4.324 1.00 0.27 C ATOM 315 C GLU A 801 10.484 2.707 -4.720 1.00 0.27 C ATOM 316 O GLU A 801 11.447 3.049 -5.410 1.00 0.36 O ATOM 317 CB GLU A 801 10.028 4.868 -3.521 1.00 0.42 C ATOM 318 CG GLU A 801 10.979 5.745 -4.328 1.00 1.31 C ATOM 319 CD GLU A 801 11.877 6.598 -3.456 1.00 1.87 C ATOM 320 OE1 GLU A 801 11.368 7.553 -2.828 1.00 2.42 O ATOM 321 OE2 GLU A 801 13.091 6.322 -3.386 1.00 2.31 O ATOM 0 H GLU A 801 8.214 3.502 -2.600 1.00 0.22 H new ATOM 0 HA GLU A 801 8.956 4.100 -5.246 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.233 5.492 -3.114 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.569 4.448 -2.673 1.00 0.42 H new ATOM 0 HG2 GLU A 801 11.596 5.112 -4.966 1.00 1.31 H new ATOM 0 HG3 GLU A 801 10.399 6.392 -4.986 1.00 1.31 H new ATOM 328 N TYR A 802 10.320 1.456 -4.322 1.00 0.24 N ATOM 329 CA TYR A 802 11.309 0.440 -4.632 1.00 0.28 C ATOM 330 C TYR A 802 10.863 -0.371 -5.852 1.00 0.28 C ATOM 331 O TYR A 802 11.643 -0.573 -6.782 1.00 0.51 O ATOM 332 CB TYR A 802 11.553 -0.462 -3.410 1.00 0.31 C ATOM 333 CG TYR A 802 12.621 -1.518 -3.603 1.00 0.42 C ATOM 334 CD1 TYR A 802 13.954 -1.247 -3.317 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.294 -2.788 -4.060 1.00 0.53 C ATOM 336 CE1 TYR A 802 14.928 -2.211 -3.485 1.00 0.67 C ATOM 337 CE2 TYR A 802 13.264 -3.757 -4.227 1.00 0.67 C ATOM 338 CZ TYR A 802 14.579 -3.463 -3.940 1.00 0.72 C ATOM 339 OH TYR A 802 15.547 -4.427 -4.100 1.00 0.87 O ATOM 0 H TYR A 802 9.518 1.123 -3.788 1.00 0.24 H new ATOM 0 HA TYR A 802 12.255 0.923 -4.877 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.831 0.165 -2.563 1.00 0.31 H new ATOM 0 HB3 TYR A 802 10.617 -0.956 -3.148 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.232 -0.267 -2.958 1.00 0.53 H new ATOM 0 HD2 TYR A 802 11.265 -3.022 -4.288 1.00 0.53 H new ATOM 0 HE1 TYR A 802 15.960 -1.984 -3.260 1.00 0.67 H new ATOM 0 HE2 TYR A 802 12.993 -4.741 -4.581 1.00 0.67 H new ATOM 0 HH TYR A 802 15.135 -5.254 -4.427 1.00 0.87 H new ATOM 349 N CYS A 803 9.617 -0.826 -5.851 1.00 0.28 N ATOM 350 CA CYS A 803 9.104 -1.633 -6.957 1.00 0.26 C ATOM 351 C CYS A 803 7.955 -0.959 -7.717 1.00 0.22 C ATOM 352 O CYS A 803 7.765 -1.230 -8.903 1.00 0.25 O ATOM 353 CB CYS A 803 8.674 -3.001 -6.438 1.00 0.29 C ATOM 354 SG CYS A 803 7.668 -2.909 -4.930 1.00 0.29 S ATOM 0 H CYS A 803 8.945 -0.653 -5.104 1.00 0.28 H new ATOM 0 HA CYS A 803 9.916 -1.746 -7.675 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.107 -3.515 -7.214 1.00 0.29 H new ATOM 0 HB3 CYS A 803 9.561 -3.602 -6.239 1.00 0.29 H new ATOM 0 HG CYS A 803 8.013 -1.862 -4.241 1.00 0.29 H new ATOM 359 N GLY A 804 7.195 -0.088 -7.069 1.00 0.22 N ATOM 360 CA GLY A 804 6.170 0.647 -7.784 1.00 0.24 C ATOM 361 C GLY A 804 4.796 0.018 -7.670 1.00 0.23 C ATOM 362 O GLY A 804 3.913 0.298 -8.480 1.00 0.27 O ATOM 0 H GLY A 804 7.267 0.122 -6.073 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.129 1.667 -7.401 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.446 0.713 -8.836 1.00 0.24 H new ATOM 366 N LYS A 805 4.606 -0.823 -6.665 1.00 0.22 N ATOM 367 CA LYS A 805 3.316 -1.469 -6.451 1.00 0.26 C ATOM 368 C LYS A 805 2.341 -0.498 -5.793 1.00 0.20 C ATOM 369 O LYS A 805 2.652 0.086 -4.752 1.00 0.21 O ATOM 370 CB LYS A 805 3.469 -2.715 -5.572 1.00 0.39 C ATOM 371 CG LYS A 805 4.476 -3.728 -6.094 1.00 0.96 C ATOM 372 CD LYS A 805 4.107 -4.272 -7.472 1.00 1.57 C ATOM 373 CE LYS A 805 2.965 -5.285 -7.419 1.00 2.01 C ATOM 374 NZ LYS A 805 1.627 -4.650 -7.266 1.00 2.31 N ATOM 0 H LYS A 805 5.324 -1.075 -5.986 1.00 0.22 H new ATOM 0 HA LYS A 805 2.925 -1.771 -7.423 1.00 0.26 H new ATOM 0 HB2 LYS A 805 3.769 -2.405 -4.571 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.498 -3.201 -5.478 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.460 -3.263 -6.144 1.00 0.96 H new ATOM 0 HG3 LYS A 805 4.550 -4.556 -5.389 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.823 -3.444 -8.121 1.00 1.57 H new ATOM 0 HD3 LYS A 805 4.983 -4.741 -7.919 1.00 1.57 H new ATOM 0 HE2 LYS A 805 2.975 -5.882 -8.331 1.00 2.01 H new ATOM 0 HE3 LYS A 805 3.133 -5.969 -6.587 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 1.254 -4.850 -6.316 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 1.714 -3.622 -7.394 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 0.977 -5.034 -7.981 1.00 2.31 H new ATOM 388 N TYR A 806 1.167 -0.337 -6.392 1.00 0.18 N ATOM 389 CA TYR A 806 0.143 0.545 -5.841 1.00 0.18 C ATOM 390 C TYR A 806 -0.710 -0.229 -4.857 1.00 0.21 C ATOM 391 O TYR A 806 -1.148 -1.348 -5.138 1.00 0.26 O ATOM 392 CB TYR A 806 -0.753 1.137 -6.932 1.00 0.23 C ATOM 393 CG TYR A 806 -0.054 2.086 -7.876 1.00 0.34 C ATOM 394 CD1 TYR A 806 0.036 3.439 -7.580 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.500 1.633 -9.067 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.659 4.316 -8.444 1.00 0.66 C ATOM 397 CE2 TYR A 806 1.124 2.505 -9.938 1.00 0.69 C ATOM 398 CZ TYR A 806 1.201 3.844 -9.622 1.00 0.72 C ATOM 399 OH TYR A 806 1.821 4.716 -10.488 1.00 0.93 O ATOM 0 H TYR A 806 0.900 -0.805 -7.258 1.00 0.18 H new ATOM 0 HA TYR A 806 0.649 1.371 -5.341 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -1.184 0.321 -7.512 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.581 1.663 -6.457 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.388 3.811 -6.659 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.442 0.584 -9.315 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.722 5.366 -8.200 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.549 2.139 -10.861 1.00 0.69 H new ATOM 0 HH TYR A 806 2.149 4.223 -11.269 1.00 0.93 H new ATOM 409 N ALA A 807 -0.941 0.373 -3.707 1.00 0.22 N ATOM 410 CA ALA A 807 -1.629 -0.298 -2.628 1.00 0.26 C ATOM 411 C ALA A 807 -2.240 0.723 -1.686 1.00 0.24 C ATOM 412 O ALA A 807 -1.813 1.881 -1.664 1.00 0.24 O ATOM 413 CB ALA A 807 -0.651 -1.214 -1.889 1.00 0.31 C ATOM 0 H ALA A 807 -0.660 1.331 -3.498 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.437 -0.908 -3.032 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -1.170 -1.720 -1.075 1.00 0.31 H new ATOM 0 HB2 ALA A 807 -0.253 -1.955 -2.582 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.168 -0.620 -1.483 1.00 0.31 H new ATOM 419 N PRO A 808 -3.269 0.322 -0.926 1.00 0.25 N ATOM 420 CA PRO A 808 -3.885 1.185 0.076 1.00 0.24 C ATOM 421 C PRO A 808 -2.867 1.535 1.147 1.00 0.22 C ATOM 422 O PRO A 808 -2.171 0.654 1.661 1.00 0.24 O ATOM 423 CB PRO A 808 -5.013 0.328 0.661 1.00 0.28 C ATOM 424 CG PRO A 808 -5.251 -0.734 -0.358 1.00 0.57 C ATOM 425 CD PRO A 808 -3.912 -1.002 -0.972 1.00 0.32 C ATOM 0 HA PRO A 808 -4.250 2.127 -0.334 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.726 -0.102 1.621 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.912 0.920 0.833 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -5.660 -1.634 0.101 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.969 -0.404 -1.109 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -3.349 -1.746 -0.409 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -4.001 -1.375 -1.992 1.00 0.32 H new ATOM 433 N ALA A 809 -2.747 2.827 1.419 1.00 0.22 N ATOM 434 CA ALA A 809 -1.760 3.369 2.374 1.00 0.24 C ATOM 435 C ALA A 809 -1.604 2.547 3.668 1.00 0.24 C ATOM 436 O ALA A 809 -0.555 2.605 4.313 1.00 0.29 O ATOM 437 CB ALA A 809 -2.105 4.808 2.714 1.00 0.28 C ATOM 0 H ALA A 809 -3.331 3.543 0.986 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.796 3.312 1.868 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.372 5.201 3.419 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.093 5.410 1.805 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.098 4.848 3.162 1.00 0.28 H new ATOM 443 N GLU A 810 -2.629 1.796 4.047 1.00 0.23 N ATOM 444 CA GLU A 810 -2.579 0.958 5.246 1.00 0.25 C ATOM 445 C GLU A 810 -1.499 -0.119 5.145 1.00 0.26 C ATOM 446 O GLU A 810 -0.934 -0.533 6.157 1.00 0.34 O ATOM 447 CB GLU A 810 -3.939 0.296 5.508 1.00 0.31 C ATOM 448 CG GLU A 810 -5.027 1.253 5.974 1.00 1.25 C ATOM 449 CD GLU A 810 -5.509 2.183 4.882 1.00 2.13 C ATOM 450 OE1 GLU A 810 -6.392 1.778 4.094 1.00 2.86 O ATOM 451 OE2 GLU A 810 -5.003 3.320 4.814 1.00 2.64 O ATOM 0 H GLU A 810 -3.513 1.747 3.540 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.330 1.615 6.079 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.272 -0.195 4.594 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.811 -0.483 6.260 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.872 0.677 6.351 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -4.649 1.846 6.807 1.00 1.25 H new ATOM 458 N GLN A 811 -1.192 -0.546 3.929 1.00 0.30 N ATOM 459 CA GLN A 811 -0.275 -1.656 3.723 1.00 0.39 C ATOM 460 C GLN A 811 1.159 -1.134 3.720 1.00 0.40 C ATOM 461 O GLN A 811 2.126 -1.891 3.634 1.00 0.54 O ATOM 462 CB GLN A 811 -0.635 -2.389 2.418 1.00 0.55 C ATOM 463 CG GLN A 811 0.342 -3.478 1.996 1.00 0.79 C ATOM 464 CD GLN A 811 1.116 -3.125 0.736 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.485 -4.004 -0.042 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.388 -1.842 0.531 1.00 0.80 N ATOM 0 H GLN A 811 -1.565 -0.140 3.070 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.361 -2.378 4.535 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -1.624 -2.834 2.531 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.705 -1.655 1.615 1.00 0.55 H new ATOM 0 HG2 GLN A 811 1.045 -3.662 2.808 1.00 0.79 H new ATOM 0 HG3 GLN A 811 -0.206 -4.406 1.832 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.066 -1.140 1.197 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.919 -1.558 -0.293 1.00 0.80 H new ATOM 475 N PHE A 812 1.281 0.176 3.869 1.00 0.41 N ATOM 476 CA PHE A 812 2.575 0.825 3.824 1.00 0.45 C ATOM 477 C PHE A 812 3.092 1.024 5.239 1.00 0.50 C ATOM 478 O PHE A 812 3.169 2.142 5.750 1.00 0.50 O ATOM 479 CB PHE A 812 2.496 2.135 3.045 1.00 0.43 C ATOM 480 CG PHE A 812 2.296 1.903 1.576 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.028 1.701 1.061 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.371 1.918 0.707 1.00 0.53 C ATOM 483 CE1 PHE A 812 0.835 1.520 -0.294 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.185 1.733 -0.646 1.00 0.54 C ATOM 485 CZ PHE A 812 1.939 1.415 -1.133 1.00 0.46 C ATOM 0 H PHE A 812 0.496 0.809 4.022 1.00 0.41 H new ATOM 0 HA PHE A 812 3.285 0.190 3.294 1.00 0.45 H new ATOM 0 HB2 PHE A 812 1.675 2.738 3.432 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.412 2.705 3.201 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.178 1.685 1.727 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.367 2.076 1.092 1.00 0.53 H new ATOM 0 HE1 PHE A 812 -0.165 1.460 -0.699 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.019 1.838 -1.324 1.00 0.54 H new ATOM 0 HZ PHE A 812 1.819 1.088 -2.155 1.00 0.46 H new ATOM 495 N ARG A 813 3.395 -0.098 5.869 1.00 0.61 N ATOM 496 CA ARG A 813 3.932 -0.119 7.218 1.00 0.70 C ATOM 497 C ARG A 813 5.390 0.315 7.216 1.00 0.61 C ATOM 498 O ARG A 813 6.158 -0.060 6.333 1.00 1.07 O ATOM 499 CB ARG A 813 3.812 -1.526 7.809 1.00 0.98 C ATOM 500 CG ARG A 813 2.381 -2.021 7.916 1.00 1.09 C ATOM 501 CD ARG A 813 1.556 -1.139 8.836 1.00 1.43 C ATOM 502 NE ARG A 813 2.087 -1.118 10.197 1.00 2.25 N ATOM 503 CZ ARG A 813 1.330 -1.137 11.293 1.00 3.06 C ATOM 504 NH1 ARG A 813 0.006 -1.176 11.194 1.00 3.30 N ATOM 505 NH2 ARG A 813 1.900 -1.126 12.491 1.00 4.06 N ATOM 0 H ARG A 813 3.275 -1.023 5.457 1.00 0.61 H new ATOM 0 HA ARG A 813 3.358 0.577 7.830 1.00 0.70 H new ATOM 0 HB2 ARG A 813 4.382 -2.220 7.192 1.00 0.98 H new ATOM 0 HB3 ARG A 813 4.265 -1.534 8.800 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.927 -2.041 6.925 1.00 1.09 H new ATOM 0 HG3 ARG A 813 2.376 -3.045 8.290 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.533 -0.124 8.440 1.00 1.43 H new ATOM 0 HD3 ARG A 813 0.527 -1.497 8.854 1.00 1.43 H new ATOM 0 HE ARG A 813 3.100 -1.087 10.315 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.436 -1.192 10.275 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -0.568 -1.190 12.037 1.00 3.30 H new ATOM 0 HH21 ARG A 813 2.917 -1.103 12.572 1.00 4.06 H new ATOM 0 HH22 ARG A 813 1.322 -1.140 13.331 1.00 4.06 H new ATOM 519 N GLY A 814 5.756 1.127 8.193 1.00 1.42 N ATOM 520 CA GLY A 814 7.113 1.610 8.284 1.00 1.49 C ATOM 521 C GLY A 814 7.235 3.004 7.719 1.00 1.28 C ATOM 522 O GLY A 814 7.915 3.858 8.286 1.00 2.06 O ATOM 0 H GLY A 814 5.133 1.461 8.928 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.434 1.608 9.326 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.779 0.936 7.744 1.00 1.49 H new ATOM 526 N SER A 815 6.559 3.224 6.601 1.00 0.54 N ATOM 527 CA SER A 815 6.543 4.515 5.939 1.00 0.73 C ATOM 528 C SER A 815 5.590 4.464 4.752 1.00 0.74 C ATOM 529 O SER A 815 5.580 3.483 4.007 1.00 1.58 O ATOM 530 CB SER A 815 7.953 4.890 5.464 1.00 1.16 C ATOM 531 OG SER A 815 7.989 6.200 4.930 1.00 1.93 O ATOM 0 H SER A 815 6.006 2.509 6.128 1.00 0.54 H new ATOM 0 HA SER A 815 6.203 5.273 6.645 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.651 4.817 6.298 1.00 1.16 H new ATOM 0 HB3 SER A 815 8.285 4.178 4.708 1.00 1.16 H new ATOM 0 HG SER A 815 8.875 6.590 5.080 1.00 1.93 H new ATOM 537 N LYS A 816 4.786 5.511 4.578 1.00 0.63 N ATOM 538 CA LYS A 816 3.867 5.601 3.439 1.00 0.54 C ATOM 539 C LYS A 816 4.654 5.963 2.176 1.00 0.54 C ATOM 540 O LYS A 816 4.354 6.943 1.493 1.00 0.77 O ATOM 541 CB LYS A 816 2.783 6.653 3.702 1.00 0.68 C ATOM 542 CG LYS A 816 2.053 6.473 5.024 1.00 0.87 C ATOM 543 CD LYS A 816 1.528 5.058 5.185 1.00 1.16 C ATOM 544 CE LYS A 816 0.747 4.902 6.474 1.00 1.24 C ATOM 545 NZ LYS A 816 0.386 3.487 6.733 1.00 1.66 N ATOM 0 H LYS A 816 4.750 6.311 5.210 1.00 0.63 H new ATOM 0 HA LYS A 816 3.381 4.635 3.300 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.240 7.643 3.683 1.00 0.68 H new ATOM 0 HB3 LYS A 816 2.056 6.621 2.890 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.728 6.707 5.847 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.224 7.178 5.081 1.00 0.87 H new ATOM 0 HD2 LYS A 816 0.889 4.807 4.338 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.361 4.356 5.175 1.00 1.16 H new ATOM 0 HE2 LYS A 816 1.339 5.284 7.306 1.00 1.24 H new ATOM 0 HE3 LYS A 816 -0.160 5.505 6.425 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -0.460 3.449 7.337 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.188 3.008 5.831 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 1.176 3.009 7.213 1.00 1.66 H new ATOM 559 N ARG A 817 5.662 5.152 1.894 1.00 0.44 N ATOM 560 CA ARG A 817 6.635 5.390 0.830 1.00 0.44 C ATOM 561 C ARG A 817 7.088 4.057 0.256 1.00 0.33 C ATOM 562 O ARG A 817 7.422 3.957 -0.926 1.00 0.34 O ATOM 563 CB ARG A 817 7.859 6.147 1.365 1.00 0.52 C ATOM 564 CG ARG A 817 7.552 7.540 1.885 1.00 0.74 C ATOM 565 CD ARG A 817 8.800 8.213 2.427 1.00 1.10 C ATOM 566 NE ARG A 817 8.492 9.487 3.071 1.00 1.63 N ATOM 567 CZ ARG A 817 9.371 10.197 3.774 1.00 2.30 C ATOM 568 NH1 ARG A 817 10.633 9.795 3.870 1.00 2.59 N ATOM 569 NH2 ARG A 817 8.985 11.319 4.368 1.00 3.20 N ATOM 0 H ARG A 817 5.833 4.288 2.409 1.00 0.44 H new ATOM 0 HA ARG A 817 6.160 5.994 0.057 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.311 5.563 2.167 1.00 0.52 H new ATOM 0 HB3 ARG A 817 8.601 6.224 0.570 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.129 8.145 1.083 1.00 0.74 H new ATOM 0 HG3 ARG A 817 6.798 7.480 2.670 1.00 0.74 H new ATOM 0 HD2 ARG A 817 9.288 7.552 3.143 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.507 8.378 1.614 1.00 1.10 H new ATOM 0 HE ARG A 817 7.545 9.855 2.976 1.00 1.63 H new ATOM 0 HH11 ARG A 817 10.932 8.939 3.404 1.00 2.59 H new ATOM 0 HH12 ARG A 817 11.303 10.343 4.410 1.00 2.59 H new ATOM 0 HH21 ARG A 817 8.018 11.634 4.285 1.00 3.20 H new ATOM 0 HH22 ARG A 817 9.655 11.867 4.908 1.00 3.20 H new ATOM 583 N PHE A 818 7.092 3.029 1.090 1.00 0.28 N ATOM 584 CA PHE A 818 7.392 1.694 0.653 1.00 0.27 C ATOM 585 C PHE A 818 6.359 0.773 1.255 1.00 0.33 C ATOM 586 O PHE A 818 5.832 1.058 2.328 1.00 0.52 O ATOM 587 CB PHE A 818 8.794 1.286 1.115 1.00 0.25 C ATOM 588 CG PHE A 818 9.876 2.176 0.579 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.423 1.948 -0.673 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.332 3.255 1.320 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.406 2.778 -1.173 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.312 4.089 0.823 1.00 0.44 C ATOM 593 CZ PHE A 818 11.849 3.851 -0.425 1.00 0.40 C ATOM 0 H PHE A 818 6.886 3.107 2.086 1.00 0.28 H new ATOM 0 HA PHE A 818 7.368 1.637 -0.435 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.828 1.299 2.204 1.00 0.25 H new ATOM 0 HB3 PHE A 818 8.988 0.260 0.802 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.077 1.113 -1.264 1.00 0.26 H new ATOM 0 HD2 PHE A 818 9.915 3.445 2.298 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.828 2.588 -2.149 1.00 0.32 H new ATOM 0 HE2 PHE A 818 11.658 4.927 1.410 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.615 4.503 -0.817 1.00 0.40 H new ATOM 603 N CYS A 819 6.038 -0.299 0.557 1.00 0.27 N ATOM 604 CA CYS A 819 5.165 -1.315 1.098 1.00 0.31 C ATOM 605 C CYS A 819 5.902 -2.039 2.243 1.00 0.50 C ATOM 606 O CYS A 819 6.871 -1.505 2.768 1.00 1.36 O ATOM 607 CB CYS A 819 4.635 -2.224 -0.028 1.00 0.45 C ATOM 608 SG CYS A 819 5.830 -2.584 -1.336 1.00 0.47 S ATOM 0 H CYS A 819 6.371 -0.487 -0.389 1.00 0.27 H new ATOM 0 HA CYS A 819 4.267 -0.882 1.539 1.00 0.31 H new ATOM 0 HB2 CYS A 819 4.302 -3.165 0.410 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.759 -1.753 -0.475 1.00 0.45 H new ATOM 0 HG CYS A 819 6.732 -1.648 -1.369 1.00 0.47 H new ATOM 613 N SER A 820 5.477 -3.243 2.591 1.00 0.53 N ATOM 614 CA SER A 820 5.735 -3.838 3.905 1.00 0.40 C ATOM 615 C SER A 820 7.225 -4.073 4.238 1.00 0.43 C ATOM 616 O SER A 820 8.030 -3.145 4.244 1.00 0.53 O ATOM 617 CB SER A 820 4.959 -5.147 3.961 1.00 0.61 C ATOM 618 OG SER A 820 5.196 -5.926 2.801 1.00 1.18 O ATOM 0 H SER A 820 4.938 -3.845 1.968 1.00 0.53 H new ATOM 0 HA SER A 820 5.407 -3.126 4.662 1.00 0.40 H new ATOM 0 HB2 SER A 820 5.251 -5.710 4.848 1.00 0.61 H new ATOM 0 HB3 SER A 820 3.893 -4.939 4.052 1.00 0.61 H new ATOM 0 HG SER A 820 4.689 -6.763 2.860 1.00 1.18 H new ATOM 624 N MET A 821 7.603 -5.301 4.544 1.00 0.44 N ATOM 625 CA MET A 821 8.857 -5.527 5.255 1.00 0.45 C ATOM 626 C MET A 821 10.037 -5.571 4.305 1.00 0.37 C ATOM 627 O MET A 821 10.998 -4.827 4.485 1.00 0.33 O ATOM 628 CB MET A 821 8.787 -6.832 6.054 1.00 0.61 C ATOM 629 CG MET A 821 7.641 -6.902 7.062 1.00 0.98 C ATOM 630 SD MET A 821 8.024 -6.155 8.667 1.00 1.57 S ATOM 631 CE MET A 821 8.050 -4.405 8.283 1.00 2.10 C ATOM 0 H MET A 821 7.075 -6.144 4.319 1.00 0.44 H new ATOM 0 HA MET A 821 9.003 -4.690 5.938 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.691 -7.664 5.357 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.729 -6.968 6.585 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.769 -6.403 6.640 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.368 -7.946 7.215 1.00 0.98 H new ATOM 0 HE1 MET A 821 7.626 -3.843 9.116 1.00 2.10 H new ATOM 0 HE2 MET A 821 9.078 -4.085 8.115 1.00 2.10 H new ATOM 0 HE3 MET A 821 7.461 -4.221 7.384 1.00 2.10 H new ATOM 641 N THR A 822 9.948 -6.432 3.304 1.00 0.41 N ATOM 642 CA THR A 822 10.976 -6.547 2.279 1.00 0.41 C ATOM 643 C THR A 822 11.438 -5.180 1.785 1.00 0.35 C ATOM 644 O THR A 822 12.615 -4.849 1.867 1.00 0.37 O ATOM 645 CB THR A 822 10.433 -7.353 1.082 1.00 0.53 C ATOM 646 OG1 THR A 822 10.024 -8.654 1.526 1.00 0.73 O ATOM 647 CG2 THR A 822 11.485 -7.491 -0.006 1.00 0.77 C ATOM 0 H THR A 822 9.163 -7.071 3.178 1.00 0.41 H new ATOM 0 HA THR A 822 11.829 -7.058 2.726 1.00 0.41 H new ATOM 0 HB THR A 822 9.579 -6.819 0.666 1.00 0.53 H new ATOM 0 HG1 THR A 822 9.677 -9.165 0.765 1.00 0.73 H new ATOM 0 HG21 THR A 822 11.075 -8.064 -0.838 1.00 0.77 H new ATOM 0 HG22 THR A 822 11.778 -6.501 -0.356 1.00 0.77 H new ATOM 0 HG23 THR A 822 12.357 -8.007 0.395 1.00 0.77 H new ATOM 655 N CYS A 823 10.502 -4.382 1.320 1.00 0.33 N ATOM 656 CA CYS A 823 10.820 -3.124 0.673 1.00 0.30 C ATOM 657 C CYS A 823 11.380 -2.072 1.624 1.00 0.25 C ATOM 658 O CYS A 823 12.458 -1.527 1.374 1.00 0.30 O ATOM 659 CB CYS A 823 9.581 -2.629 -0.036 1.00 0.31 C ATOM 660 SG CYS A 823 9.116 -3.724 -1.389 1.00 0.62 S ATOM 0 H CYS A 823 9.504 -4.583 1.378 1.00 0.33 H new ATOM 0 HA CYS A 823 11.622 -3.303 -0.044 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.758 -2.557 0.675 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.758 -1.625 -0.423 1.00 0.31 H new ATOM 0 HG CYS A 823 7.832 -3.656 -1.580 1.00 0.62 H new ATOM 665 N ALA A 824 10.667 -1.783 2.708 1.00 0.21 N ATOM 666 CA ALA A 824 11.105 -0.758 3.639 1.00 0.23 C ATOM 667 C ALA A 824 12.475 -1.080 4.229 1.00 0.26 C ATOM 668 O ALA A 824 13.330 -0.198 4.344 1.00 0.32 O ATOM 669 CB ALA A 824 10.090 -0.583 4.747 1.00 0.26 C ATOM 0 H ALA A 824 9.791 -2.242 2.959 1.00 0.21 H new ATOM 0 HA ALA A 824 11.192 0.175 3.082 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.433 0.189 5.436 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.132 -0.288 4.319 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.973 -1.524 5.285 1.00 0.26 H new ATOM 675 N LYS A 825 12.683 -2.332 4.614 1.00 0.26 N ATOM 676 CA LYS A 825 13.944 -2.725 5.222 1.00 0.38 C ATOM 677 C LYS A 825 15.078 -2.742 4.198 1.00 0.41 C ATOM 678 O LYS A 825 16.199 -2.369 4.509 1.00 0.49 O ATOM 679 CB LYS A 825 13.822 -4.089 5.913 1.00 0.49 C ATOM 680 CG LYS A 825 13.917 -5.291 4.989 1.00 1.13 C ATOM 681 CD LYS A 825 13.814 -6.585 5.775 1.00 1.92 C ATOM 682 CE LYS A 825 13.949 -7.804 4.880 1.00 2.14 C ATOM 683 NZ LYS A 825 13.788 -9.063 5.650 1.00 2.60 N ATOM 0 H LYS A 825 12.002 -3.085 4.517 1.00 0.26 H new ATOM 0 HA LYS A 825 14.187 -1.978 5.978 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.605 -4.168 6.668 1.00 0.49 H new ATOM 0 HB3 LYS A 825 12.868 -4.129 6.438 1.00 0.49 H new ATOM 0 HG2 LYS A 825 13.121 -5.248 4.246 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.862 -5.264 4.446 1.00 1.13 H new ATOM 0 HD2 LYS A 825 14.591 -6.608 6.539 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.856 -6.620 6.293 1.00 1.92 H new ATOM 0 HE2 LYS A 825 13.200 -7.761 4.089 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.925 -7.795 4.395 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 13.886 -9.877 5.010 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.518 -9.114 6.389 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 12.847 -9.082 6.092 1.00 2.60 H new ATOM 697 N ARG A 826 14.771 -3.139 2.964 1.00 0.39 N ATOM 698 CA ARG A 826 15.801 -3.337 1.945 1.00 0.51 C ATOM 699 C ARG A 826 16.329 -1.994 1.454 1.00 0.52 C ATOM 700 O ARG A 826 17.436 -1.903 0.924 1.00 0.65 O ATOM 701 CB ARG A 826 15.223 -4.162 0.781 1.00 0.61 C ATOM 702 CG ARG A 826 16.169 -4.420 -0.386 1.00 0.77 C ATOM 703 CD ARG A 826 17.380 -5.249 0.013 1.00 1.19 C ATOM 704 NE ARG A 826 18.553 -4.412 0.245 1.00 1.87 N ATOM 705 CZ ARG A 826 19.465 -4.141 -0.685 1.00 2.68 C ATOM 706 NH1 ARG A 826 19.410 -4.733 -1.869 1.00 3.04 N ATOM 707 NH2 ARG A 826 20.448 -3.295 -0.421 1.00 3.53 N ATOM 0 H ARG A 826 13.821 -3.329 2.646 1.00 0.39 H new ATOM 0 HA ARG A 826 16.637 -3.885 2.380 1.00 0.51 H new ATOM 0 HB2 ARG A 826 14.890 -5.123 1.173 1.00 0.61 H new ATOM 0 HB3 ARG A 826 14.340 -3.649 0.401 1.00 0.61 H new ATOM 0 HG2 ARG A 826 15.628 -4.934 -1.180 1.00 0.77 H new ATOM 0 HG3 ARG A 826 16.505 -3.467 -0.794 1.00 0.77 H new ATOM 0 HD2 ARG A 826 17.152 -5.815 0.916 1.00 1.19 H new ATOM 0 HD3 ARG A 826 17.599 -5.974 -0.771 1.00 1.19 H new ATOM 0 HE ARG A 826 18.681 -4.011 1.174 1.00 1.87 H new ATOM 0 HH11 ARG A 826 18.666 -5.400 -2.071 1.00 3.04 H new ATOM 0 HH12 ARG A 826 20.112 -4.521 -2.578 1.00 3.04 H new ATOM 0 HH21 ARG A 826 20.506 -2.851 0.495 1.00 3.53 H new ATOM 0 HH22 ARG A 826 21.147 -3.087 -1.134 1.00 3.53 H new ATOM 721 N TYR A 827 15.542 -0.948 1.650 1.00 0.40 N ATOM 722 CA TYR A 827 15.937 0.375 1.197 1.00 0.45 C ATOM 723 C TYR A 827 16.871 1.049 2.215 1.00 0.77 C ATOM 724 O TYR A 827 17.160 2.242 2.117 1.00 1.15 O ATOM 725 CB TYR A 827 14.690 1.219 0.908 1.00 0.43 C ATOM 726 CG TYR A 827 14.931 2.466 0.085 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.028 2.404 -1.299 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.092 3.704 0.698 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.277 3.535 -2.047 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.335 4.842 -0.046 1.00 1.13 C ATOM 731 CZ TYR A 827 15.319 4.763 -1.434 1.00 1.21 C ATOM 732 OH TYR A 827 15.694 5.876 -2.164 1.00 1.49 O ATOM 0 H TYR A 827 14.635 -0.988 2.115 1.00 0.40 H new ATOM 0 HA TYR A 827 16.501 0.282 0.269 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.962 0.596 0.389 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.241 1.511 1.857 1.00 0.43 H new ATOM 0 HD1 TYR A 827 14.906 1.454 -1.798 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.026 3.777 1.774 1.00 0.87 H new ATOM 0 HE1 TYR A 827 15.439 3.455 -3.112 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.535 5.783 0.445 1.00 1.13 H new ATOM 0 HH TYR A 827 14.931 6.195 -2.689 1.00 1.49 H new