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 -154:sc= 1.88 USER MOD Set 1.2: A 803 CYS SG : rot -9:sc= 1.69 USER MOD Set 1.3: A 819 CYS SG : rot -20:sc= -2.57! USER MOD Set 1.4: A 823 CYS SG : rot 172:sc= 1.37 USER MOD Set 2.1: A 799 LYS NZ :NH3+ 165:sc= 0.853 (180deg=-0.136) USER MOD Set 2.2: A 806 TYR OH : rot 180:sc= 0.755 USER MOD Single : A 796 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.069) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 811 GLN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 815 SER OG : rot 110:sc= 1.03 USER MOD Single : A 816 LYS NZ :NH3+ -151:sc= 1.07 (180deg=0.622) USER MOD Single : A 820 SER OG : rot 180:sc= 0.0954 USER MOD Single : A 821 MET CE :methyl 180:sc= -0.0389 (180deg=-0.0389) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0 USER MOD Single : A 825 LYS NZ :NH3+ -170:sc=-0.000885 (180deg=-0.0858) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.303 3.831 -1.818 1.00 0.66 N ATOM 230 CA ASN A 796 -6.494 4.918 -1.285 1.00 0.56 C ATOM 231 C ASN A 796 -5.038 4.560 -1.516 1.00 0.43 C ATOM 232 O ASN A 796 -4.244 4.430 -0.583 1.00 0.44 O ATOM 233 CB ASN A 796 -6.778 5.143 0.218 1.00 0.75 C ATOM 234 CG ASN A 796 -6.720 3.866 1.048 1.00 0.93 C ATOM 235 OD1 ASN A 796 -5.657 3.437 1.496 1.00 1.68 O ATOM 236 ND2 ASN A 796 -7.874 3.259 1.289 1.00 1.01 N ATOM 0 HA ASN A 796 -6.740 5.852 -1.791 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -6.055 5.856 0.613 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -7.764 5.594 0.329 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -7.896 2.413 1.859 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -8.739 3.638 0.904 1.00 1.01 H new ATOM 243 N LEU A 797 -4.690 4.377 -2.778 1.00 0.40 N ATOM 244 CA LEU A 797 -3.447 3.736 -3.127 1.00 0.32 C ATOM 245 C LEU A 797 -2.345 4.756 -3.381 1.00 0.30 C ATOM 246 O LEU A 797 -2.586 5.872 -3.852 1.00 0.38 O ATOM 247 CB LEU A 797 -3.645 2.871 -4.374 1.00 0.38 C ATOM 248 CG LEU A 797 -4.961 2.084 -4.433 1.00 0.44 C ATOM 249 CD1 LEU A 797 -5.057 1.307 -5.734 1.00 0.55 C ATOM 250 CD2 LEU A 797 -5.098 1.140 -3.248 1.00 0.45 C ATOM 0 H LEU A 797 -5.256 4.666 -3.575 1.00 0.40 H new ATOM 0 HA LEU A 797 -3.142 3.112 -2.287 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.587 3.513 -5.253 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.817 2.165 -4.440 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.779 2.803 -4.387 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.996 0.755 -5.759 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -5.020 2.000 -6.575 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.223 0.608 -5.803 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -6.041 0.598 -3.321 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -4.271 0.430 -3.251 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -5.080 1.714 -2.322 1.00 0.45 H new ATOM 262 N LEU A 798 -1.143 4.338 -3.069 1.00 0.23 N ATOM 263 CA LEU A 798 0.077 5.052 -3.392 1.00 0.23 C ATOM 264 C LEU A 798 1.096 3.969 -3.622 1.00 0.21 C ATOM 265 O LEU A 798 0.740 2.792 -3.505 1.00 0.43 O ATOM 266 CB LEU A 798 0.476 6.009 -2.265 1.00 0.31 C ATOM 267 CG LEU A 798 1.016 5.359 -0.999 1.00 0.39 C ATOM 268 CD1 LEU A 798 2.527 5.252 -1.068 1.00 1.30 C ATOM 269 CD2 LEU A 798 0.596 6.158 0.209 1.00 1.31 C ATOM 0 H LEU A 798 -0.977 3.465 -2.568 1.00 0.23 H new ATOM 0 HA LEU A 798 -0.028 5.691 -4.269 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.231 6.695 -2.648 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.394 6.609 -1.999 1.00 0.31 H new ATOM 0 HG LEU A 798 0.604 4.354 -0.913 1.00 0.39 H new ATOM 0 HD11 LEU A 798 2.901 4.785 -0.157 1.00 1.30 H new ATOM 0 HD12 LEU A 798 2.810 4.646 -1.928 1.00 1.30 H new ATOM 0 HD13 LEU A 798 2.958 6.248 -1.169 1.00 1.30 H new ATOM 0 HD21 LEU A 798 0.986 5.686 1.111 1.00 1.31 H new ATOM 0 HD22 LEU A 798 0.990 7.171 0.130 1.00 1.31 H new ATOM 0 HD23 LEU A 798 -0.492 6.195 0.261 1.00 1.31 H new ATOM 281 N LYS A 799 2.334 4.279 -3.942 1.00 0.27 N ATOM 282 CA LYS A 799 3.200 3.179 -4.287 1.00 0.25 C ATOM 283 C LYS A 799 4.642 3.331 -3.840 1.00 0.23 C ATOM 284 O LYS A 799 5.236 4.410 -3.833 1.00 0.28 O ATOM 285 CB LYS A 799 3.098 2.894 -5.780 1.00 0.27 C ATOM 286 CG LYS A 799 4.051 3.698 -6.657 1.00 0.32 C ATOM 287 CD LYS A 799 3.753 5.186 -6.615 1.00 1.11 C ATOM 288 CE LYS A 799 4.739 5.975 -7.457 1.00 1.03 C ATOM 289 NZ LYS A 799 4.661 5.617 -8.898 1.00 1.78 N ATOM 0 H LYS A 799 2.741 5.214 -3.970 1.00 0.27 H new ATOM 0 HA LYS A 799 2.841 2.320 -3.720 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.284 1.833 -5.945 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.076 3.092 -6.103 1.00 0.27 H new ATOM 0 HG2 LYS A 799 5.076 3.525 -6.330 1.00 0.32 H new ATOM 0 HG3 LYS A 799 3.981 3.344 -7.686 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.740 5.366 -6.975 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.791 5.537 -5.584 1.00 1.11 H new ATOM 0 HE2 LYS A 799 4.544 7.041 -7.338 1.00 1.03 H new ATOM 0 HE3 LYS A 799 5.751 5.794 -7.094 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 5.153 6.339 -9.462 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 5.111 4.692 -9.051 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 3.664 5.569 -9.190 1.00 1.78 H new ATOM 303 N CYS A 800 5.129 2.176 -3.415 1.00 0.21 N ATOM 304 CA CYS A 800 6.492 1.911 -3.008 1.00 0.23 C ATOM 305 C CYS A 800 7.512 2.484 -3.985 1.00 0.21 C ATOM 306 O CYS A 800 7.737 1.903 -5.040 1.00 0.25 O ATOM 307 CB CYS A 800 6.571 0.392 -2.997 1.00 0.30 C ATOM 308 SG CYS A 800 8.077 -0.386 -2.399 1.00 0.28 S ATOM 0 H CYS A 800 4.540 1.346 -3.342 1.00 0.21 H new ATOM 0 HA CYS A 800 6.724 2.372 -2.048 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.744 0.022 -2.391 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.401 0.044 -4.016 1.00 0.30 H new ATOM 0 HG CYS A 800 8.207 -1.558 -2.947 1.00 0.28 H new ATOM 313 N GLU A 801 8.131 3.601 -3.633 1.00 0.22 N ATOM 314 CA GLU A 801 9.095 4.267 -4.516 1.00 0.27 C ATOM 315 C GLU A 801 10.403 3.489 -4.687 1.00 0.27 C ATOM 316 O GLU A 801 11.431 4.063 -5.045 1.00 0.36 O ATOM 317 CB GLU A 801 9.369 5.685 -4.022 1.00 0.42 C ATOM 318 CG GLU A 801 8.260 6.655 -4.389 1.00 1.31 C ATOM 319 CD GLU A 801 8.200 6.934 -5.881 1.00 1.87 C ATOM 320 OE1 GLU A 801 7.844 6.017 -6.647 1.00 2.42 O ATOM 321 OE2 GLU A 801 8.487 8.077 -6.298 1.00 2.31 O ATOM 0 H GLU A 801 7.986 4.072 -2.740 1.00 0.22 H new ATOM 0 HA GLU A 801 8.638 4.307 -5.505 1.00 0.27 H new ATOM 0 HB2 GLU A 801 9.491 5.671 -2.939 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.310 6.038 -4.445 1.00 0.42 H new ATOM 0 HG2 GLU A 801 7.303 6.249 -4.060 1.00 1.31 H new ATOM 0 HG3 GLU A 801 8.410 7.592 -3.853 1.00 1.31 H new ATOM 328 N TYR A 802 10.370 2.195 -4.421 1.00 0.24 N ATOM 329 CA TYR A 802 11.488 1.326 -4.759 1.00 0.28 C ATOM 330 C TYR A 802 11.117 0.424 -5.937 1.00 0.28 C ATOM 331 O TYR A 802 11.824 0.378 -6.942 1.00 0.51 O ATOM 332 CB TYR A 802 11.935 0.487 -3.552 1.00 0.31 C ATOM 333 CG TYR A 802 13.008 -0.528 -3.885 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.337 -0.138 -3.999 1.00 0.53 C ATOM 335 CD2 TYR A 802 12.697 -1.870 -4.075 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.325 -1.055 -4.295 1.00 0.67 C ATOM 337 CE2 TYR A 802 13.682 -2.794 -4.369 1.00 0.67 C ATOM 338 CZ TYR A 802 14.967 -2.399 -4.511 1.00 0.72 C ATOM 339 OH TYR A 802 15.981 -3.299 -4.770 1.00 0.87 O ATOM 0 H TYR A 802 9.585 1.722 -3.973 1.00 0.24 H new ATOM 0 HA TYR A 802 12.329 1.956 -5.048 1.00 0.28 H new ATOM 0 HB2 TYR A 802 12.306 1.154 -2.774 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.070 -0.033 -3.141 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.601 0.899 -3.854 1.00 0.53 H new ATOM 0 HD2 TYR A 802 11.670 -2.195 -3.992 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.358 -0.746 -4.360 1.00 0.67 H new ATOM 0 HE2 TYR A 802 13.424 -3.836 -4.486 1.00 0.67 H new ATOM 0 HH TYR A 802 15.600 -4.193 -4.899 1.00 0.87 H new ATOM 349 N CYS A 803 9.987 -0.266 -5.827 1.00 0.28 N ATOM 350 CA CYS A 803 9.560 -1.197 -6.865 1.00 0.26 C ATOM 351 C CYS A 803 8.375 -0.642 -7.657 1.00 0.22 C ATOM 352 O CYS A 803 8.155 -1.031 -8.808 1.00 0.25 O ATOM 353 CB CYS A 803 9.231 -2.563 -6.254 1.00 0.29 C ATOM 354 SG CYS A 803 8.148 -2.485 -4.796 1.00 0.29 S ATOM 0 H CYS A 803 9.352 -0.199 -5.032 1.00 0.28 H new ATOM 0 HA CYS A 803 10.384 -1.327 -7.566 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.755 -3.183 -7.014 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.162 -3.058 -5.976 1.00 0.29 H new ATOM 0 HG CYS A 803 8.012 -1.247 -4.422 1.00 0.29 H new ATOM 359 N GLY A 804 7.617 0.255 -7.051 1.00 0.22 N ATOM 360 CA GLY A 804 6.618 0.999 -7.791 1.00 0.24 C ATOM 361 C GLY A 804 5.256 0.355 -7.770 1.00 0.23 C ATOM 362 O GLY A 804 4.402 0.677 -8.596 1.00 0.27 O ATOM 0 H GLY A 804 7.674 0.483 -6.058 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.543 2.004 -7.376 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.946 1.104 -8.825 1.00 0.24 H new ATOM 366 N LYS A 805 5.038 -0.560 -6.839 1.00 0.22 N ATOM 367 CA LYS A 805 3.763 -1.251 -6.764 1.00 0.26 C ATOM 368 C LYS A 805 2.752 -0.443 -5.964 1.00 0.20 C ATOM 369 O LYS A 805 3.057 0.042 -4.869 1.00 0.21 O ATOM 370 CB LYS A 805 3.927 -2.652 -6.176 1.00 0.39 C ATOM 371 CG LYS A 805 4.665 -3.603 -7.104 1.00 0.96 C ATOM 372 CD LYS A 805 4.546 -5.044 -6.640 1.00 1.57 C ATOM 373 CE LYS A 805 5.135 -6.007 -7.660 1.00 2.01 C ATOM 374 NZ LYS A 805 4.872 -7.423 -7.295 1.00 2.31 N ATOM 0 H LYS A 805 5.719 -0.838 -6.133 1.00 0.22 H new ATOM 0 HA LYS A 805 3.383 -1.358 -7.780 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.467 -2.583 -5.232 1.00 0.39 H new ATOM 0 HB3 LYS A 805 2.943 -3.063 -5.951 1.00 0.39 H new ATOM 0 HG2 LYS A 805 4.264 -3.511 -8.113 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.717 -3.322 -7.152 1.00 0.96 H new ATOM 0 HD2 LYS A 805 5.059 -5.164 -5.686 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.497 -5.288 -6.471 1.00 1.57 H new ATOM 0 HE2 LYS A 805 4.712 -5.800 -8.643 1.00 2.01 H new ATOM 0 HE3 LYS A 805 6.210 -5.844 -7.735 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 5.288 -8.050 -8.013 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 5.298 -7.627 -6.368 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 3.846 -7.584 -7.248 1.00 2.31 H new ATOM 388 N TYR A 806 1.551 -0.321 -6.514 1.00 0.18 N ATOM 389 CA TYR A 806 0.472 0.441 -5.899 1.00 0.18 C ATOM 390 C TYR A 806 -0.331 -0.446 -4.969 1.00 0.21 C ATOM 391 O TYR A 806 -0.661 -1.587 -5.301 1.00 0.26 O ATOM 392 CB TYR A 806 -0.445 1.047 -6.963 1.00 0.23 C ATOM 393 CG TYR A 806 0.159 2.229 -7.691 1.00 0.34 C ATOM 394 CD1 TYR A 806 1.004 2.049 -8.780 1.00 0.50 C ATOM 395 CD2 TYR A 806 -0.115 3.530 -7.281 1.00 0.49 C ATOM 396 CE1 TYR A 806 1.562 3.128 -9.438 1.00 0.69 C ATOM 397 CE2 TYR A 806 0.436 4.617 -7.937 1.00 0.66 C ATOM 398 CZ TYR A 806 1.275 4.410 -9.016 1.00 0.72 C ATOM 399 OH TYR A 806 1.838 5.489 -9.663 1.00 0.93 O ATOM 0 H TYR A 806 1.297 -0.750 -7.404 1.00 0.18 H new ATOM 0 HA TYR A 806 0.916 1.254 -5.324 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.700 0.276 -7.690 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.376 1.361 -6.491 1.00 0.23 H new ATOM 0 HD1 TYR A 806 1.228 1.048 -9.118 1.00 0.50 H new ATOM 0 HD2 TYR A 806 -0.768 3.694 -6.437 1.00 0.49 H new ATOM 0 HE1 TYR A 806 2.220 2.969 -10.279 1.00 0.69 H new ATOM 0 HE2 TYR A 806 0.212 5.621 -7.608 1.00 0.66 H new ATOM 0 HH TYR A 806 1.532 6.319 -9.242 1.00 0.93 H new ATOM 409 N ALA A 807 -0.636 0.100 -3.805 1.00 0.22 N ATOM 410 CA ALA A 807 -1.293 -0.635 -2.744 1.00 0.26 C ATOM 411 C ALA A 807 -1.922 0.339 -1.758 1.00 0.24 C ATOM 412 O ALA A 807 -1.634 1.538 -1.812 1.00 0.24 O ATOM 413 CB ALA A 807 -0.278 -1.529 -2.045 1.00 0.31 C ATOM 0 H ALA A 807 -0.433 1.072 -3.570 1.00 0.22 H new ATOM 0 HA ALA A 807 -2.082 -1.260 -3.162 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.771 -2.083 -1.246 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.146 -2.230 -2.764 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.518 -0.915 -1.624 1.00 0.31 H new ATOM 419 N PRO A 808 -2.796 -0.141 -0.853 1.00 0.25 N ATOM 420 CA PRO A 808 -3.421 0.718 0.150 1.00 0.24 C ATOM 421 C PRO A 808 -2.389 1.292 1.112 1.00 0.22 C ATOM 422 O PRO A 808 -1.543 0.566 1.637 1.00 0.24 O ATOM 423 CB PRO A 808 -4.384 -0.217 0.889 1.00 0.28 C ATOM 424 CG PRO A 808 -3.873 -1.590 0.628 1.00 0.57 C ATOM 425 CD PRO A 808 -3.240 -1.543 -0.734 1.00 0.32 C ATOM 0 HA PRO A 808 -3.920 1.578 -0.297 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.402 0.000 1.957 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.404 -0.100 0.523 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -3.148 -1.887 1.386 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -4.682 -2.320 0.658 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.404 -2.238 -0.813 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.950 -1.808 -1.517 1.00 0.32 H new ATOM 433 N ALA A 809 -2.454 2.613 1.291 1.00 0.22 N ATOM 434 CA ALA A 809 -1.558 3.362 2.189 1.00 0.24 C ATOM 435 C ALA A 809 -1.389 2.685 3.546 1.00 0.24 C ATOM 436 O ALA A 809 -0.367 2.846 4.216 1.00 0.29 O ATOM 437 CB ALA A 809 -2.091 4.774 2.385 1.00 0.28 C ATOM 0 H ALA A 809 -3.135 3.203 0.814 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.576 3.390 1.716 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.426 5.325 3.050 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -2.142 5.281 1.421 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -3.087 4.729 2.825 1.00 0.28 H new ATOM 443 N GLU A 810 -2.407 1.933 3.925 1.00 0.23 N ATOM 444 CA GLU A 810 -2.448 1.222 5.190 1.00 0.25 C ATOM 445 C GLU A 810 -1.351 0.159 5.281 1.00 0.26 C ATOM 446 O GLU A 810 -0.884 -0.170 6.370 1.00 0.34 O ATOM 447 CB GLU A 810 -3.821 0.580 5.349 1.00 0.31 C ATOM 448 CG GLU A 810 -4.377 0.717 6.752 1.00 1.25 C ATOM 449 CD GLU A 810 -4.378 2.153 7.243 1.00 2.13 C ATOM 450 OE1 GLU A 810 -5.175 2.966 6.723 1.00 2.64 O ATOM 451 OE2 GLU A 810 -3.583 2.474 8.147 1.00 2.86 O ATOM 0 H GLU A 810 -3.241 1.797 3.354 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.271 1.935 5.995 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -4.514 1.037 4.643 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.754 -0.477 5.092 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -5.395 0.329 6.775 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -3.787 0.104 7.434 1.00 1.25 H new ATOM 458 N GLN A 811 -0.933 -0.367 4.136 1.00 0.30 N ATOM 459 CA GLN A 811 0.068 -1.424 4.109 1.00 0.39 C ATOM 460 C GLN A 811 1.434 -0.851 4.446 1.00 0.40 C ATOM 461 O GLN A 811 2.299 -1.545 4.987 1.00 0.54 O ATOM 462 CB GLN A 811 0.122 -2.094 2.732 1.00 0.55 C ATOM 463 CG GLN A 811 1.063 -3.294 2.690 1.00 0.79 C ATOM 464 CD GLN A 811 1.250 -3.903 1.308 1.00 0.76 C ATOM 465 OE1 GLN A 811 1.264 -3.080 0.269 1.00 1.28 O flip ATOM 466 NE2 GLN A 811 1.427 -5.113 1.182 1.00 0.80 N flip ATOM 0 H GLN A 811 -1.271 -0.080 3.217 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.210 -2.174 4.850 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -0.881 -2.416 2.451 1.00 0.55 H new ATOM 0 HB3 GLN A 811 0.442 -1.362 1.990 1.00 0.55 H new ATOM 0 HG2 GLN A 811 2.037 -2.989 3.073 1.00 0.79 H new ATOM 0 HG3 GLN A 811 0.682 -4.062 3.363 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.410 -5.719 2.002 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.591 -5.511 0.257 1.00 0.80 H new ATOM 475 N PHE A 812 1.620 0.419 4.113 1.00 0.41 N ATOM 476 CA PHE A 812 2.883 1.100 4.328 1.00 0.45 C ATOM 477 C PHE A 812 3.120 1.411 5.809 1.00 0.50 C ATOM 478 O PHE A 812 3.114 2.573 6.223 1.00 0.50 O ATOM 479 CB PHE A 812 2.895 2.392 3.507 1.00 0.43 C ATOM 480 CG PHE A 812 2.745 2.168 2.025 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.513 1.852 1.473 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.838 2.276 1.182 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.376 1.643 0.115 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.707 2.068 -0.178 1.00 0.54 C ATOM 485 CZ PHE A 812 2.474 1.752 -0.712 1.00 0.46 C ATOM 0 H PHE A 812 0.900 1.002 3.687 1.00 0.41 H new ATOM 0 HA PHE A 812 3.690 0.442 4.006 1.00 0.45 H new ATOM 0 HB2 PHE A 812 2.088 3.039 3.851 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.829 2.922 3.693 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.648 1.768 2.114 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.805 2.526 1.592 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.410 1.394 -0.299 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.569 2.153 -0.823 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.370 1.591 -1.775 1.00 0.46 H new ATOM 495 N ARG A 813 3.288 0.360 6.599 1.00 0.61 N ATOM 496 CA ARG A 813 3.613 0.481 8.015 1.00 0.70 C ATOM 497 C ARG A 813 5.087 0.809 8.205 1.00 0.61 C ATOM 498 O ARG A 813 5.449 1.576 9.102 1.00 1.07 O ATOM 499 CB ARG A 813 3.280 -0.820 8.747 1.00 0.98 C ATOM 500 CG ARG A 813 1.794 -1.126 8.808 1.00 1.09 C ATOM 501 CD ARG A 813 1.022 -0.024 9.520 1.00 1.43 C ATOM 502 NE ARG A 813 -0.389 -0.365 9.671 1.00 2.25 N ATOM 503 CZ ARG A 813 -1.391 0.468 9.402 1.00 3.06 C ATOM 504 NH1 ARG A 813 -1.152 1.712 9.014 1.00 3.30 N ATOM 505 NH2 ARG A 813 -2.643 0.056 9.517 1.00 4.06 N ATOM 0 H ARG A 813 3.203 -0.604 6.276 1.00 0.61 H new ATOM 0 HA ARG A 813 3.016 1.293 8.431 1.00 0.70 H new ATOM 0 HB2 ARG A 813 3.791 -1.646 8.252 1.00 0.98 H new ATOM 0 HB3 ARG A 813 3.672 -0.765 9.763 1.00 0.98 H new ATOM 0 HG2 ARG A 813 1.406 -1.248 7.797 1.00 1.09 H new ATOM 0 HG3 ARG A 813 1.638 -2.073 9.326 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.461 0.152 10.502 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.114 0.906 8.959 1.00 1.43 H new ATOM 0 HE ARG A 813 -0.622 -1.301 10.004 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.191 2.041 8.919 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -1.929 2.341 8.811 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -2.840 -0.900 9.812 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -3.411 0.695 9.311 1.00 4.06 H new ATOM 519 N GLY A 814 5.933 0.249 7.355 1.00 1.42 N ATOM 520 CA GLY A 814 7.349 0.548 7.415 1.00 1.49 C ATOM 521 C GLY A 814 7.674 1.815 6.657 1.00 1.28 C ATOM 522 O GLY A 814 8.506 1.800 5.746 1.00 2.06 O ATOM 0 H GLY A 814 5.664 -0.409 6.623 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.657 0.655 8.455 1.00 1.49 H new ATOM 0 HA3 GLY A 814 7.917 -0.284 6.998 1.00 1.49 H new ATOM 526 N SER A 815 7.007 2.906 7.051 1.00 0.54 N ATOM 527 CA SER A 815 7.095 4.191 6.362 1.00 0.73 C ATOM 528 C SER A 815 6.267 4.166 5.075 1.00 0.74 C ATOM 529 O SER A 815 6.216 3.163 4.361 1.00 1.58 O ATOM 530 CB SER A 815 8.554 4.578 6.075 1.00 1.16 C ATOM 531 OG SER A 815 8.647 5.861 5.477 1.00 1.93 O ATOM 0 H SER A 815 6.388 2.918 7.862 1.00 0.54 H new ATOM 0 HA SER A 815 6.682 4.955 7.021 1.00 0.73 H new ATOM 0 HB2 SER A 815 9.123 4.567 7.004 1.00 1.16 H new ATOM 0 HB3 SER A 815 9.005 3.836 5.416 1.00 1.16 H new ATOM 0 HG SER A 815 9.040 6.492 6.116 1.00 1.93 H new ATOM 537 N LYS A 816 5.619 5.295 4.794 1.00 0.63 N ATOM 538 CA LYS A 816 4.667 5.409 3.691 1.00 0.54 C ATOM 539 C LYS A 816 5.379 5.476 2.336 1.00 0.54 C ATOM 540 O LYS A 816 4.784 5.849 1.327 1.00 0.77 O ATOM 541 CB LYS A 816 3.801 6.660 3.903 1.00 0.68 C ATOM 542 CG LYS A 816 2.377 6.536 3.375 1.00 0.87 C ATOM 543 CD LYS A 816 1.597 5.446 4.101 1.00 1.16 C ATOM 544 CE LYS A 816 1.564 5.675 5.608 1.00 1.24 C ATOM 545 NZ LYS A 816 0.938 4.536 6.336 1.00 1.66 N ATOM 0 H LYS A 816 5.739 6.157 5.325 1.00 0.63 H new ATOM 0 HA LYS A 816 4.037 4.519 3.681 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.762 6.884 4.969 1.00 0.68 H new ATOM 0 HB3 LYS A 816 4.283 7.508 3.417 1.00 0.68 H new ATOM 0 HG2 LYS A 816 1.862 7.490 3.491 1.00 0.87 H new ATOM 0 HG3 LYS A 816 2.403 6.315 2.308 1.00 0.87 H new ATOM 0 HD2 LYS A 816 0.577 5.413 3.717 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.048 4.476 3.891 1.00 1.16 H new ATOM 0 HE2 LYS A 816 2.580 5.823 5.974 1.00 1.24 H new ATOM 0 HE3 LYS A 816 1.011 6.589 5.823 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 0.493 4.884 7.209 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.216 4.093 5.733 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 1.667 3.834 6.575 1.00 1.66 H new ATOM 559 N ARG A 817 6.650 5.099 2.323 1.00 0.44 N ATOM 560 CA ARG A 817 7.475 5.125 1.127 1.00 0.44 C ATOM 561 C ARG A 817 7.504 3.760 0.450 1.00 0.33 C ATOM 562 O ARG A 817 7.645 3.670 -0.769 1.00 0.34 O ATOM 563 CB ARG A 817 8.903 5.520 1.507 1.00 0.52 C ATOM 564 CG ARG A 817 9.063 6.985 1.888 1.00 0.74 C ATOM 565 CD ARG A 817 10.442 7.261 2.467 1.00 1.10 C ATOM 566 NE ARG A 817 10.609 6.631 3.776 1.00 1.63 N ATOM 567 CZ ARG A 817 11.771 6.213 4.282 1.00 2.30 C ATOM 568 NH1 ARG A 817 12.904 6.345 3.595 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.795 5.661 5.487 1.00 3.20 N ATOM 0 H ARG A 817 7.141 4.763 3.152 1.00 0.44 H new ATOM 0 HA ARG A 817 7.049 5.850 0.433 1.00 0.44 H new ATOM 0 HB2 ARG A 817 9.229 4.901 2.343 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.565 5.299 0.669 1.00 0.52 H new ATOM 0 HG2 ARG A 817 8.904 7.610 1.010 1.00 0.74 H new ATOM 0 HG3 ARG A 817 8.300 7.258 2.616 1.00 0.74 H new ATOM 0 HD2 ARG A 817 11.206 6.890 1.783 1.00 1.10 H new ATOM 0 HD3 ARG A 817 10.591 8.337 2.558 1.00 1.10 H new ATOM 0 HE ARG A 817 9.773 6.501 4.346 1.00 1.63 H new ATOM 0 HH11 ARG A 817 12.892 6.771 2.668 1.00 2.59 H new ATOM 0 HH12 ARG A 817 13.784 6.020 3.996 1.00 2.59 H new ATOM 0 HH21 ARG A 817 10.930 5.559 6.019 1.00 3.20 H new ATOM 0 HH22 ARG A 817 12.678 5.338 5.883 1.00 3.20 H new ATOM 583 N PHE A 818 7.373 2.698 1.241 1.00 0.28 N ATOM 584 CA PHE A 818 7.582 1.345 0.745 1.00 0.27 C ATOM 585 C PHE A 818 6.498 0.417 1.268 1.00 0.33 C ATOM 586 O PHE A 818 6.092 0.519 2.425 1.00 0.52 O ATOM 587 CB PHE A 818 8.958 0.850 1.193 1.00 0.25 C ATOM 588 CG PHE A 818 10.063 1.771 0.768 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.433 1.859 -0.562 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.748 2.526 1.703 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.468 2.683 -0.953 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.787 3.348 1.320 1.00 0.44 C ATOM 593 CZ PHE A 818 12.063 3.519 -0.025 1.00 0.40 C ATOM 0 H PHE A 818 7.123 2.751 2.228 1.00 0.28 H new ATOM 0 HA PHE A 818 7.534 1.351 -0.344 1.00 0.27 H new ATOM 0 HB2 PHE A 818 8.969 0.750 2.278 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.137 -0.143 0.779 1.00 0.25 H new ATOM 0 HD1 PHE A 818 9.906 1.276 -1.303 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.466 2.471 2.744 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.812 2.676 -1.977 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.382 3.855 2.065 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.737 4.299 -0.348 1.00 0.40 H new ATOM 603 N CYS A 819 6.027 -0.483 0.413 1.00 0.27 N ATOM 604 CA CYS A 819 4.921 -1.344 0.777 1.00 0.31 C ATOM 605 C CYS A 819 5.372 -2.400 1.787 1.00 0.50 C ATOM 606 O CYS A 819 6.012 -3.387 1.422 1.00 1.36 O ATOM 607 CB CYS A 819 4.348 -2.002 -0.484 1.00 0.45 C ATOM 608 SG CYS A 819 5.566 -2.309 -1.793 1.00 0.47 S ATOM 0 H CYS A 819 6.393 -0.631 -0.527 1.00 0.27 H new ATOM 0 HA CYS A 819 4.141 -0.746 1.248 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.886 -2.949 -0.206 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.557 -1.366 -0.883 1.00 0.45 H new ATOM 0 HG CYS A 819 6.602 -1.546 -1.609 1.00 0.47 H new ATOM 613 N SER A 820 5.074 -2.148 3.053 1.00 0.53 N ATOM 614 CA SER A 820 5.204 -3.126 4.127 1.00 0.40 C ATOM 615 C SER A 820 6.667 -3.135 4.582 1.00 0.43 C ATOM 616 O SER A 820 7.409 -2.218 4.227 1.00 0.53 O ATOM 617 CB SER A 820 4.719 -4.519 3.708 1.00 0.61 C ATOM 618 OG SER A 820 4.555 -5.367 4.833 1.00 1.18 O ATOM 0 H SER A 820 4.729 -1.242 3.370 1.00 0.53 H new ATOM 0 HA SER A 820 4.562 -2.841 4.960 1.00 0.40 H new ATOM 0 HB2 SER A 820 3.772 -4.432 3.175 1.00 0.61 H new ATOM 0 HB3 SER A 820 5.435 -4.963 3.016 1.00 0.61 H new ATOM 0 HG SER A 820 4.244 -6.248 4.536 1.00 1.18 H new ATOM 624 N MET A 821 7.117 -4.131 5.331 1.00 0.44 N ATOM 625 CA MET A 821 8.501 -4.105 5.802 1.00 0.45 C ATOM 626 C MET A 821 9.466 -4.801 4.852 1.00 0.37 C ATOM 627 O MET A 821 10.560 -4.303 4.645 1.00 0.33 O ATOM 628 CB MET A 821 8.657 -4.664 7.206 1.00 0.61 C ATOM 629 CG MET A 821 7.975 -3.828 8.266 1.00 0.98 C ATOM 630 SD MET A 821 6.198 -4.119 8.367 1.00 1.57 S ATOM 631 CE MET A 821 5.769 -3.011 9.707 1.00 2.10 C ATOM 0 H MET A 821 6.570 -4.942 5.620 1.00 0.44 H new ATOM 0 HA MET A 821 8.764 -3.048 5.829 1.00 0.45 H new ATOM 0 HB2 MET A 821 8.250 -5.675 7.234 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.718 -4.741 7.442 1.00 0.61 H new ATOM 0 HG2 MET A 821 8.427 -4.042 9.235 1.00 0.98 H new ATOM 0 HG3 MET A 821 8.152 -2.773 8.057 1.00 0.98 H new ATOM 0 HE1 MET A 821 4.698 -3.069 9.899 1.00 2.10 H new ATOM 0 HE2 MET A 821 6.315 -3.299 10.606 1.00 2.10 H new ATOM 0 HE3 MET A 821 6.033 -1.990 9.433 1.00 2.10 H new ATOM 641 N THR A 822 9.084 -5.935 4.282 1.00 0.41 N ATOM 642 CA THR A 822 9.925 -6.613 3.284 1.00 0.41 C ATOM 643 C THR A 822 10.448 -5.631 2.224 1.00 0.35 C ATOM 644 O THR A 822 11.635 -5.648 1.888 1.00 0.37 O ATOM 645 CB THR A 822 9.155 -7.756 2.593 1.00 0.53 C ATOM 646 OG1 THR A 822 8.571 -8.613 3.585 1.00 0.73 O ATOM 647 CG2 THR A 822 10.079 -8.567 1.693 1.00 0.77 C ATOM 0 H THR A 822 8.204 -6.409 4.486 1.00 0.41 H new ATOM 0 HA THR A 822 10.777 -7.031 3.820 1.00 0.41 H new ATOM 0 HB THR A 822 8.369 -7.320 1.976 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.081 -9.338 3.144 1.00 0.73 H new ATOM 0 HG21 THR A 822 9.513 -9.367 1.217 1.00 0.77 H new ATOM 0 HG22 THR A 822 10.503 -7.917 0.927 1.00 0.77 H new ATOM 0 HG23 THR A 822 10.883 -8.997 2.290 1.00 0.77 H new ATOM 655 N CYS A 823 9.588 -4.763 1.735 1.00 0.33 N ATOM 656 CA CYS A 823 10.003 -3.751 0.775 1.00 0.30 C ATOM 657 C CYS A 823 10.812 -2.643 1.439 1.00 0.25 C ATOM 658 O CYS A 823 11.795 -2.155 0.878 1.00 0.30 O ATOM 659 CB CYS A 823 8.794 -3.192 0.055 1.00 0.31 C ATOM 660 SG CYS A 823 8.221 -4.292 -1.260 1.00 0.62 S ATOM 0 H CYS A 823 8.599 -4.734 1.983 1.00 0.33 H new ATOM 0 HA CYS A 823 10.656 -4.225 0.042 1.00 0.30 H new ATOM 0 HB2 CYS A 823 7.988 -3.032 0.771 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.042 -2.219 -0.369 1.00 0.31 H new ATOM 0 HG CYS A 823 7.094 -3.851 -1.734 1.00 0.62 H new ATOM 665 N ALA A 824 10.383 -2.251 2.630 1.00 0.21 N ATOM 666 CA ALA A 824 11.067 -1.225 3.401 1.00 0.23 C ATOM 667 C ALA A 824 12.519 -1.610 3.683 1.00 0.26 C ATOM 668 O ALA A 824 13.420 -0.770 3.603 1.00 0.32 O ATOM 669 CB ALA A 824 10.323 -0.977 4.696 1.00 0.26 C ATOM 0 H ALA A 824 9.555 -2.633 3.087 1.00 0.21 H new ATOM 0 HA ALA A 824 11.081 -0.308 2.812 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.839 -0.208 5.270 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.308 -0.646 4.475 1.00 0.26 H new ATOM 0 HB3 ALA A 824 10.285 -1.899 5.276 1.00 0.26 H new ATOM 675 N LYS A 825 12.734 -2.882 4.023 1.00 0.26 N ATOM 676 CA LYS A 825 14.070 -3.396 4.300 1.00 0.38 C ATOM 677 C LYS A 825 14.938 -3.306 3.058 1.00 0.41 C ATOM 678 O LYS A 825 16.124 -2.980 3.114 1.00 0.49 O ATOM 679 CB LYS A 825 14.006 -4.870 4.725 1.00 0.49 C ATOM 680 CG LYS A 825 13.093 -5.159 5.906 1.00 1.13 C ATOM 681 CD LYS A 825 13.369 -4.247 7.088 1.00 1.92 C ATOM 682 CE LYS A 825 14.816 -4.333 7.561 1.00 2.14 C ATOM 683 NZ LYS A 825 15.256 -5.734 7.818 1.00 2.60 N ATOM 0 H LYS A 825 11.992 -3.577 4.113 1.00 0.26 H new ATOM 0 HA LYS A 825 14.494 -2.794 5.103 1.00 0.38 H new ATOM 0 HB2 LYS A 825 13.673 -5.464 3.874 1.00 0.49 H new ATOM 0 HB3 LYS A 825 15.013 -5.205 4.973 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.055 -5.043 5.596 1.00 1.13 H new ATOM 0 HG3 LYS A 825 13.220 -6.197 6.214 1.00 1.13 H new ATOM 0 HD2 LYS A 825 13.140 -3.218 6.811 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.704 -4.511 7.910 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.466 -3.884 6.810 1.00 2.14 H new ATOM 0 HE3 LYS A 825 14.931 -3.747 8.473 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 16.180 -5.726 8.294 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 14.558 -6.211 8.424 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 15.337 -6.244 6.915 1.00 2.60 H new ATOM 697 N ARG A 826 14.299 -3.600 1.928 1.00 0.39 N ATOM 698 CA ARG A 826 14.979 -3.740 0.650 1.00 0.51 C ATOM 699 C ARG A 826 15.555 -2.407 0.197 1.00 0.52 C ATOM 700 O ARG A 826 16.470 -2.359 -0.625 1.00 0.65 O ATOM 701 CB ARG A 826 13.990 -4.255 -0.399 1.00 0.61 C ATOM 702 CG ARG A 826 14.645 -4.815 -1.655 1.00 0.77 C ATOM 703 CD ARG A 826 15.291 -6.176 -1.411 1.00 1.19 C ATOM 704 NE ARG A 826 16.464 -6.095 -0.541 1.00 1.87 N ATOM 705 CZ ARG A 826 17.680 -6.518 -0.883 1.00 2.68 C ATOM 706 NH1 ARG A 826 17.893 -7.086 -2.061 1.00 3.04 N ATOM 707 NH2 ARG A 826 18.684 -6.389 -0.032 1.00 3.53 N ATOM 0 H ARG A 826 13.291 -3.748 1.877 1.00 0.39 H new ATOM 0 HA ARG A 826 15.798 -4.449 0.766 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.372 -5.032 0.052 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.323 -3.441 -0.683 1.00 0.61 H new ATOM 0 HG2 ARG A 826 13.897 -4.906 -2.443 1.00 0.77 H new ATOM 0 HG3 ARG A 826 15.401 -4.115 -2.012 1.00 0.77 H new ATOM 0 HD2 ARG A 826 14.558 -6.847 -0.964 1.00 1.19 H new ATOM 0 HD3 ARG A 826 15.582 -6.612 -2.367 1.00 1.19 H new ATOM 0 HE ARG A 826 16.343 -5.689 0.387 1.00 1.87 H new ATOM 0 HH11 ARG A 826 17.121 -7.203 -2.718 1.00 3.04 H new ATOM 0 HH12 ARG A 826 18.829 -7.406 -2.311 1.00 3.04 H new ATOM 0 HH21 ARG A 826 18.526 -5.967 0.883 1.00 3.53 H new ATOM 0 HH22 ARG A 826 19.616 -6.712 -0.291 1.00 3.53 H new ATOM 721 N TYR A 827 15.001 -1.329 0.738 1.00 0.40 N ATOM 722 CA TYR A 827 15.490 0.010 0.454 1.00 0.45 C ATOM 723 C TYR A 827 16.963 0.148 0.827 1.00 0.77 C ATOM 724 O TYR A 827 17.760 0.708 0.075 1.00 1.15 O ATOM 725 CB TYR A 827 14.679 1.020 1.265 1.00 0.43 C ATOM 726 CG TYR A 827 15.075 2.463 1.027 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.210 2.964 -0.263 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.291 3.328 2.092 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.546 4.285 -0.483 1.00 1.12 C ATOM 730 CE2 TYR A 827 15.633 4.650 1.878 1.00 1.13 C ATOM 731 CZ TYR A 827 15.757 5.122 0.590 1.00 1.21 C ATOM 732 OH TYR A 827 16.077 6.443 0.372 1.00 1.49 O ATOM 0 H TYR A 827 14.208 -1.359 1.379 1.00 0.40 H new ATOM 0 HA TYR A 827 15.382 0.197 -0.614 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.623 0.900 1.024 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.792 0.793 2.325 1.00 0.43 H new ATOM 0 HD1 TYR A 827 15.049 2.309 -1.107 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.190 2.962 3.103 1.00 0.87 H new ATOM 0 HE1 TYR A 827 15.643 4.660 -1.491 1.00 1.12 H new ATOM 0 HE2 TYR A 827 15.802 5.309 2.716 1.00 1.13 H new ATOM 0 HH TYR A 827 16.192 6.898 1.232 1.00 1.49 H new