USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 347 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 18 CYS SG : rot 104:sc= 0.831! USER MOD Set 1.2: A 21 CYS SG : rot -60:sc= 0.482 USER MOD Set 1.3: A 39 CYS SG : rot 106:sc= -3.31! USER MOD Set 1.4: A 42 CYS SG : rot 178:sc= -0.0554 USER MOD Set 2.1: A 34 CYS SG : rot 129:sc= 0.872 USER MOD Set 2.2: A 36 HIS : no HD1:sc= -2.25 K(o=-5.6,f=-9.4!) USER MOD Set 2.3: A 53 CYS SG : rot 65:sc= -0.969 USER MOD Set 2.4: A 56 CYS SG : rot -109:sc= -3.3 USER MOD Set 3.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -6.95! C(o=-6.9!,f=-6.5!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0847 K(o=-0.085,f=-1.4!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.912 -8.002 3.534 1.00 0.00 N ATOM 213 CA LEU A 17 -6.940 -7.010 4.604 1.00 0.00 C ATOM 214 C LEU A 17 -5.547 -6.445 4.860 1.00 0.00 C ATOM 215 O LEU A 17 -4.560 -6.920 4.298 1.00 0.00 O ATOM 216 CB LEU A 17 -7.496 -7.630 5.887 1.00 0.00 C ATOM 217 CG LEU A 17 -8.958 -8.075 5.839 1.00 0.00 C ATOM 218 CD1 LEU A 17 -9.318 -8.863 7.089 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.877 -6.871 5.682 1.00 0.00 C ATOM 0 HA LEU A 17 -7.591 -6.193 4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.883 -8.493 6.145 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.384 -6.907 6.695 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.092 -8.725 4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.362 -9.171 7.037 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.682 -9.746 7.158 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.168 -8.238 7.969 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.914 -7.206 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.740 -6.196 6.527 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.636 -6.347 4.757 1.00 0.00 H new ATOM 231 N CYS A 18 -5.473 -5.431 5.715 1.00 0.00 N ATOM 232 CA CYS A 18 -4.201 -4.802 6.049 1.00 0.00 C ATOM 233 C CYS A 18 -3.682 -5.304 7.394 1.00 0.00 C ATOM 234 O CYS A 18 -4.419 -5.917 8.165 1.00 0.00 O ATOM 235 CB CYS A 18 -4.354 -3.280 6.084 1.00 0.00 C ATOM 236 SG CYS A 18 -2.782 -2.379 6.273 1.00 0.00 S ATOM 0 H CYS A 18 -6.280 -5.027 6.190 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.478 -5.070 5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.840 -2.953 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.016 -3.011 6.907 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.436 -1.866 5.130 1.00 0.00 H new ATOM 241 N SER A 19 -2.409 -5.037 7.668 1.00 0.00 N ATOM 242 CA SER A 19 -1.791 -5.464 8.917 1.00 0.00 C ATOM 243 C SER A 19 -1.592 -4.279 9.858 1.00 0.00 C ATOM 244 O SER A 19 -1.600 -4.434 11.079 1.00 0.00 O ATOM 245 CB SER A 19 -0.447 -6.141 8.641 1.00 0.00 C ATOM 246 OG SER A 19 -0.600 -7.231 7.749 1.00 0.00 O ATOM 0 H SER A 19 -1.786 -4.527 7.042 1.00 0.00 H new ATOM 0 HA SER A 19 -2.458 -6.180 9.397 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.249 -5.416 8.219 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.013 -6.491 9.578 1.00 0.00 H new ATOM 0 HG SER A 19 0.273 -7.646 7.587 1.00 0.00 H new ATOM 252 N ILE A 20 -1.414 -3.096 9.279 1.00 0.00 N ATOM 253 CA ILE A 20 -1.214 -1.884 10.064 1.00 0.00 C ATOM 254 C ILE A 20 -2.542 -1.334 10.574 1.00 0.00 C ATOM 255 O ILE A 20 -2.778 -1.273 11.780 1.00 0.00 O ATOM 256 CB ILE A 20 -0.500 -0.793 9.244 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.895 -1.266 8.830 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.412 0.498 10.043 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.357 -0.700 7.506 1.00 0.00 C ATOM 0 H ILE A 20 -1.404 -2.951 8.269 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.587 -2.158 10.912 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.080 -0.600 8.342 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.609 -0.986 9.604 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.898 -2.354 8.771 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.095 1.259 9.450 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.416 0.841 10.292 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.148 0.320 10.961 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.353 -1.078 7.276 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.665 -1.001 6.720 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.387 0.388 7.566 1.00 0.00 H new ATOM 271 N CYS A 21 -3.406 -0.937 9.646 1.00 0.00 N ATOM 272 CA CYS A 21 -4.712 -0.393 10.000 1.00 0.00 C ATOM 273 C CYS A 21 -5.740 -1.509 10.161 1.00 0.00 C ATOM 274 O CYS A 21 -6.786 -1.320 10.783 1.00 0.00 O ATOM 275 CB CYS A 21 -5.181 0.598 8.933 1.00 0.00 C ATOM 276 SG CYS A 21 -5.649 -0.177 7.353 1.00 0.00 S ATOM 0 H CYS A 21 -3.226 -0.982 8.643 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.615 0.128 10.952 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.035 1.154 9.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.386 1.321 8.749 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.626 -0.809 6.860 1.00 0.00 H new ATOM 281 N LYS A 22 -5.436 -2.672 9.596 1.00 0.00 N ATOM 282 CA LYS A 22 -6.331 -3.820 9.677 1.00 0.00 C ATOM 283 C LYS A 22 -7.658 -3.525 8.985 1.00 0.00 C ATOM 284 O LYS A 22 -8.721 -3.918 9.464 1.00 0.00 O ATOM 285 CB LYS A 22 -6.580 -4.197 11.140 1.00 0.00 C ATOM 286 CG LYS A 22 -5.399 -4.887 11.799 1.00 0.00 C ATOM 287 CD LYS A 22 -5.224 -6.306 11.284 1.00 0.00 C ATOM 288 CE LYS A 22 -6.329 -7.222 11.788 1.00 0.00 C ATOM 289 NZ LYS A 22 -6.101 -8.639 11.389 1.00 0.00 N ATOM 0 H LYS A 22 -4.575 -2.845 9.076 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.854 -4.658 9.168 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.824 -3.296 11.702 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.450 -4.852 11.195 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.490 -4.316 11.609 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.544 -4.906 12.879 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.223 -6.301 10.194 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.256 -6.693 11.602 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.388 -7.156 12.874 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.288 -6.884 11.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.876 -9.231 11.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.070 -8.707 10.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.198 -8.970 11.785 1.00 0.00 H new ATOM 303 N GLY A 23 -7.588 -2.832 7.852 1.00 0.00 N ATOM 304 CA GLY A 23 -8.791 -2.498 7.112 1.00 0.00 C ATOM 305 C GLY A 23 -8.751 -3.004 5.683 1.00 0.00 C ATOM 306 O GLY A 23 -8.419 -4.164 5.437 1.00 0.00 O ATOM 0 H GLY A 23 -6.720 -2.496 7.434 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.657 -2.923 7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.923 -1.416 7.108 1.00 0.00 H new ATOM 310 N TYR A 24 -9.092 -2.133 4.739 1.00 0.00 N ATOM 311 CA TYR A 24 -9.098 -2.500 3.328 1.00 0.00 C ATOM 312 C TYR A 24 -7.992 -1.771 2.571 1.00 0.00 C ATOM 313 O TYR A 24 -7.788 -0.570 2.750 1.00 0.00 O ATOM 314 CB TYR A 24 -10.456 -2.178 2.702 1.00 0.00 C ATOM 315 CG TYR A 24 -11.429 -3.336 2.738 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.101 -4.562 2.175 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.675 -3.202 3.337 1.00 0.00 C ATOM 318 CE1 TYR A 24 -11.987 -5.622 2.205 1.00 0.00 C ATOM 319 CE2 TYR A 24 -13.567 -4.257 3.374 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.218 -5.465 2.806 1.00 0.00 C ATOM 321 OH TYR A 24 -14.103 -6.518 2.839 1.00 0.00 O ATOM 0 H TYR A 24 -9.368 -1.169 4.926 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.917 -3.572 3.257 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.896 -1.329 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.306 -1.872 1.667 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.137 -4.689 1.706 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.951 -2.257 3.781 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.717 -6.568 1.760 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.532 -4.137 3.845 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.923 -6.242 3.299 1.00 0.00 H new ATOM 331 N LEU A 25 -7.280 -2.507 1.725 1.00 0.00 N ATOM 332 CA LEU A 25 -6.194 -1.933 0.939 1.00 0.00 C ATOM 333 C LEU A 25 -6.737 -1.158 -0.257 1.00 0.00 C ATOM 334 O LEU A 25 -7.307 -1.741 -1.180 1.00 0.00 O ATOM 335 CB LEU A 25 -5.247 -3.035 0.459 1.00 0.00 C ATOM 336 CG LEU A 25 -4.748 -4.005 1.531 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.575 -5.399 0.950 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.441 -3.509 2.131 1.00 0.00 C ATOM 0 H LEU A 25 -7.435 -3.502 1.566 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.644 -1.242 1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.754 -3.610 -0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.382 -2.565 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.493 -4.055 2.325 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.219 -6.076 1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.532 -5.756 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.850 -5.367 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.100 -4.211 2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.688 -3.430 1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.597 -2.530 2.584 1.00 0.00 H new ATOM 350 N ILE A 26 -6.556 0.158 -0.235 1.00 0.00 N ATOM 351 CA ILE A 26 -7.026 1.012 -1.318 1.00 0.00 C ATOM 352 C ILE A 26 -6.127 0.889 -2.544 1.00 0.00 C ATOM 353 O ILE A 26 -6.566 0.446 -3.606 1.00 0.00 O ATOM 354 CB ILE A 26 -7.085 2.489 -0.886 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.148 2.684 0.197 1.00 0.00 C ATOM 356 CG2 ILE A 26 -7.373 3.381 -2.085 1.00 0.00 C ATOM 357 CD1 ILE A 26 -7.599 2.601 1.604 1.00 0.00 C ATOM 0 H ILE A 26 -6.087 0.656 0.522 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.031 0.676 -1.571 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.116 2.770 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.623 3.655 0.058 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.924 1.929 0.073 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.412 4.422 -1.763 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.584 3.260 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.330 3.101 -2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.408 2.748 2.319 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.149 1.621 1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.844 3.374 1.746 1.00 0.00 H new ATOM 369 N ASP A 27 -4.867 1.281 -2.390 1.00 0.00 N ATOM 370 CA ASP A 27 -3.905 1.212 -3.483 1.00 0.00 C ATOM 371 C ASP A 27 -3.371 -0.207 -3.648 1.00 0.00 C ATOM 372 O ASP A 27 -3.130 -0.665 -4.764 1.00 0.00 O ATOM 373 CB ASP A 27 -2.748 2.180 -3.234 1.00 0.00 C ATOM 374 CG ASP A 27 -1.682 2.096 -4.309 1.00 0.00 C ATOM 375 OD1 ASP A 27 -2.000 2.376 -5.483 1.00 0.00 O ATOM 376 OD2 ASP A 27 -0.529 1.751 -3.976 1.00 0.00 O ATOM 0 H ASP A 27 -4.488 1.650 -1.518 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.416 1.498 -4.403 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.134 3.198 -3.187 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.300 1.964 -2.264 1.00 0.00 H new ATOM 381 N ALA A 28 -3.187 -0.899 -2.528 1.00 0.00 N ATOM 382 CA ALA A 28 -2.683 -2.266 -2.548 1.00 0.00 C ATOM 383 C ALA A 28 -1.201 -2.299 -2.905 1.00 0.00 C ATOM 384 O ALA A 28 -0.793 -2.979 -3.848 1.00 0.00 O ATOM 385 CB ALA A 28 -3.483 -3.110 -3.529 1.00 0.00 C ATOM 0 H ALA A 28 -3.380 -0.534 -1.595 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.799 -2.684 -1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.095 -4.129 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.531 -3.122 -3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.397 -2.685 -4.529 1.00 0.00 H new ATOM 391 N THR A 29 -0.397 -1.559 -2.148 1.00 0.00 N ATOM 392 CA THR A 29 1.040 -1.502 -2.386 1.00 0.00 C ATOM 393 C THR A 29 1.739 -2.736 -1.827 1.00 0.00 C ATOM 394 O THR A 29 1.279 -3.338 -0.857 1.00 0.00 O ATOM 395 CB THR A 29 1.664 -0.242 -1.756 1.00 0.00 C ATOM 396 OG1 THR A 29 2.984 -0.039 -2.272 1.00 0.00 O ATOM 397 CG2 THR A 29 1.720 -0.366 -0.241 1.00 0.00 C ATOM 0 H THR A 29 -0.717 -0.990 -1.364 1.00 0.00 H new ATOM 0 HA THR A 29 1.181 -1.467 -3.466 1.00 0.00 H new ATOM 0 HB THR A 29 1.039 0.613 -2.012 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.373 0.765 -1.868 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.164 0.535 0.182 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.711 -0.491 0.151 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.325 -1.231 0.031 1.00 0.00 H new ATOM 405 N THR A 30 2.856 -3.108 -2.445 1.00 0.00 N ATOM 406 CA THR A 30 3.619 -4.271 -2.010 1.00 0.00 C ATOM 407 C THR A 30 5.101 -4.105 -2.325 1.00 0.00 C ATOM 408 O THR A 30 5.469 -3.704 -3.429 1.00 0.00 O ATOM 409 CB THR A 30 3.105 -5.561 -2.676 1.00 0.00 C ATOM 410 OG1 THR A 30 1.779 -5.853 -2.221 1.00 0.00 O ATOM 411 CG2 THR A 30 4.023 -6.734 -2.364 1.00 0.00 C ATOM 0 H THR A 30 3.252 -2.620 -3.249 1.00 0.00 H new ATOM 0 HA THR A 30 3.487 -4.351 -0.931 1.00 0.00 H new ATOM 0 HB THR A 30 3.093 -5.406 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.459 -6.674 -2.651 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.640 -7.634 -2.845 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.025 -6.521 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.063 -6.888 -1.286 1.00 0.00 H new ATOM 419 N ILE A 31 5.947 -4.416 -1.348 1.00 0.00 N ATOM 420 CA ILE A 31 7.390 -4.303 -1.523 1.00 0.00 C ATOM 421 C ILE A 31 8.016 -5.662 -1.816 1.00 0.00 C ATOM 422 O ILE A 31 8.449 -6.369 -0.905 1.00 0.00 O ATOM 423 CB ILE A 31 8.062 -3.698 -0.277 1.00 0.00 C ATOM 424 CG1 ILE A 31 7.401 -2.368 0.092 1.00 0.00 C ATOM 425 CG2 ILE A 31 9.552 -3.506 -0.519 1.00 0.00 C ATOM 426 CD1 ILE A 31 7.462 -2.052 1.570 1.00 0.00 C ATOM 0 H ILE A 31 5.658 -4.748 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 31 7.554 -3.640 -2.372 1.00 0.00 H new ATOM 0 HB ILE A 31 7.935 -4.388 0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.885 -1.565 -0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.358 -2.390 -0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.013 -3.077 0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.012 -4.470 -0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.700 -2.833 -1.364 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.974 -1.095 1.758 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.952 -2.835 2.131 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.503 -1.997 1.888 1.00 0.00 H new ATOM 438 N THR A 32 8.064 -6.023 -3.095 1.00 0.00 N ATOM 439 CA THR A 32 8.638 -7.296 -3.509 1.00 0.00 C ATOM 440 C THR A 32 9.762 -7.723 -2.572 1.00 0.00 C ATOM 441 O THR A 32 9.844 -8.886 -2.177 1.00 0.00 O ATOM 442 CB THR A 32 9.184 -7.225 -4.948 1.00 0.00 C ATOM 443 OG1 THR A 32 8.167 -6.746 -5.834 1.00 0.00 O ATOM 444 CG2 THR A 32 9.665 -8.592 -5.412 1.00 0.00 C ATOM 0 H THR A 32 7.712 -5.450 -3.862 1.00 0.00 H new ATOM 0 HA THR A 32 7.835 -8.032 -3.469 1.00 0.00 H new ATOM 0 HB THR A 32 10.029 -6.537 -4.959 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.522 -6.702 -6.746 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.046 -8.517 -6.430 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.459 -8.942 -4.752 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.835 -9.298 -5.386 1.00 0.00 H new ATOM 452 N GLU A 33 10.624 -6.775 -2.218 1.00 0.00 N ATOM 453 CA GLU A 33 11.743 -7.056 -1.327 1.00 0.00 C ATOM 454 C GLU A 33 11.359 -8.101 -0.284 1.00 0.00 C ATOM 455 O GLU A 33 12.064 -9.094 -0.095 1.00 0.00 O ATOM 456 CB GLU A 33 12.205 -5.772 -0.632 1.00 0.00 C ATOM 457 CG GLU A 33 13.610 -5.860 -0.063 1.00 0.00 C ATOM 458 CD GLU A 33 14.319 -4.520 -0.049 1.00 0.00 C ATOM 459 OE1 GLU A 33 14.242 -3.796 -1.064 1.00 0.00 O ATOM 460 OE2 GLU A 33 14.951 -4.194 0.978 1.00 0.00 O ATOM 0 H GLU A 33 10.569 -5.807 -2.534 1.00 0.00 H new ATOM 0 HA GLU A 33 12.562 -7.451 -1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.161 -4.948 -1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.510 -5.535 0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.563 -6.252 0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.192 -6.569 -0.652 1.00 0.00 H new ATOM 467 N CYS A 34 10.238 -7.872 0.391 1.00 0.00 N ATOM 468 CA CYS A 34 9.760 -8.792 1.416 1.00 0.00 C ATOM 469 C CYS A 34 8.411 -9.388 1.024 1.00 0.00 C ATOM 470 O CYS A 34 7.911 -10.304 1.678 1.00 0.00 O ATOM 471 CB CYS A 34 9.641 -8.073 2.761 1.00 0.00 C ATOM 472 SG CYS A 34 8.880 -6.420 2.656 1.00 0.00 S ATOM 0 H CYS A 34 9.643 -7.056 0.246 1.00 0.00 H new ATOM 0 HA CYS A 34 10.483 -9.602 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.052 -8.690 3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.635 -7.977 3.199 1.00 0.00 H new ATOM 0 HG CYS A 34 7.921 -6.328 3.528 1.00 0.00 H new ATOM 477 N LEU A 35 7.826 -8.862 -0.047 1.00 0.00 N ATOM 478 CA LEU A 35 6.535 -9.342 -0.527 1.00 0.00 C ATOM 479 C LEU A 35 5.440 -9.082 0.503 1.00 0.00 C ATOM 480 O LEU A 35 4.607 -9.948 0.771 1.00 0.00 O ATOM 481 CB LEU A 35 6.609 -10.837 -0.842 1.00 0.00 C ATOM 482 CG LEU A 35 6.982 -11.201 -2.280 1.00 0.00 C ATOM 483 CD1 LEU A 35 6.894 -12.705 -2.488 1.00 0.00 C ATOM 484 CD2 LEU A 35 6.082 -10.471 -3.266 1.00 0.00 C ATOM 0 H LEU A 35 8.225 -8.103 -0.599 1.00 0.00 H new ATOM 0 HA LEU A 35 6.289 -8.797 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.337 -11.294 -0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.642 -11.285 -0.614 1.00 0.00 H new ATOM 0 HG LEU A 35 8.011 -10.889 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.163 -12.946 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.580 -13.207 -1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.876 -13.041 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.362 -10.742 -4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 35 5.044 -10.752 -3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.194 -9.395 -3.133 1.00 0.00 H new ATOM 496 N HIS A 36 5.447 -7.882 1.076 1.00 0.00 N ATOM 497 CA HIS A 36 4.452 -7.507 2.075 1.00 0.00 C ATOM 498 C HIS A 36 3.469 -6.488 1.507 1.00 0.00 C ATOM 499 O HIS A 36 3.867 -5.511 0.872 1.00 0.00 O ATOM 500 CB HIS A 36 5.137 -6.934 3.317 1.00 0.00 C ATOM 501 CG HIS A 36 5.826 -7.969 4.151 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.939 -7.697 4.919 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.554 -9.282 4.338 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.323 -8.798 5.540 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.498 -9.774 5.204 1.00 0.00 N ATOM 0 H HIS A 36 6.130 -7.154 0.866 1.00 0.00 H new ATOM 0 HA HIS A 36 3.898 -8.403 2.355 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.866 -6.185 3.007 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.394 -6.422 3.928 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.745 -9.839 3.889 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.167 -8.885 6.208 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.554 -10.737 5.535 1.00 0.00 H new ATOM 513 N THR A 37 2.181 -6.724 1.738 1.00 0.00 N ATOM 514 CA THR A 37 1.140 -5.829 1.247 1.00 0.00 C ATOM 515 C THR A 37 0.868 -4.705 2.241 1.00 0.00 C ATOM 516 O THR A 37 0.932 -4.907 3.454 1.00 0.00 O ATOM 517 CB THR A 37 -0.172 -6.588 0.975 1.00 0.00 C ATOM 518 OG1 THR A 37 0.100 -7.789 0.244 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.146 -5.721 0.192 1.00 0.00 C ATOM 0 H THR A 37 1.834 -7.527 2.262 1.00 0.00 H new ATOM 0 HA THR A 37 1.504 -5.403 0.312 1.00 0.00 H new ATOM 0 HB THR A 37 -0.625 -6.841 1.933 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.739 -8.267 0.076 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.065 -6.278 0.012 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.373 -4.821 0.764 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.698 -5.441 -0.762 1.00 0.00 H new ATOM 527 N PHE A 38 0.563 -3.522 1.720 1.00 0.00 N ATOM 528 CA PHE A 38 0.280 -2.365 2.563 1.00 0.00 C ATOM 529 C PHE A 38 -0.653 -1.389 1.852 1.00 0.00 C ATOM 530 O PHE A 38 -0.824 -1.452 0.634 1.00 0.00 O ATOM 531 CB PHE A 38 1.581 -1.657 2.947 1.00 0.00 C ATOM 532 CG PHE A 38 2.599 -2.569 3.570 1.00 0.00 C ATOM 533 CD1 PHE A 38 2.411 -3.067 4.850 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.742 -2.930 2.876 1.00 0.00 C ATOM 535 CE1 PHE A 38 3.346 -3.905 5.426 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.681 -3.769 3.447 1.00 0.00 C ATOM 537 CZ PHE A 38 4.482 -4.258 4.724 1.00 0.00 C ATOM 0 H PHE A 38 0.505 -3.338 0.718 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.214 -2.718 3.468 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.012 -1.199 2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.354 -0.850 3.643 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.524 -2.797 5.403 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.902 -2.552 1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 38 3.189 -4.284 6.425 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.569 -4.042 2.896 1.00 0.00 H new ATOM 0 HZ PHE A 38 5.213 -4.915 5.172 1.00 0.00 H new ATOM 547 N CYS A 39 -1.254 -0.488 2.621 1.00 0.00 N ATOM 548 CA CYS A 39 -2.170 0.501 2.068 1.00 0.00 C ATOM 549 C CYS A 39 -1.427 1.778 1.685 1.00 0.00 C ATOM 550 O CYS A 39 -0.337 2.050 2.190 1.00 0.00 O ATOM 551 CB CYS A 39 -3.275 0.824 3.076 1.00 0.00 C ATOM 552 SG CYS A 39 -3.982 -0.639 3.898 1.00 0.00 S ATOM 0 H CYS A 39 -1.123 -0.423 3.630 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.619 0.080 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.874 1.496 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.073 1.361 2.564 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.543 -0.705 5.120 1.00 0.00 H new ATOM 557 N LYS A 40 -2.023 2.557 0.789 1.00 0.00 N ATOM 558 CA LYS A 40 -1.419 3.806 0.339 1.00 0.00 C ATOM 559 C LYS A 40 -1.109 4.718 1.521 1.00 0.00 C ATOM 560 O LYS A 40 0.052 5.026 1.792 1.00 0.00 O ATOM 561 CB LYS A 40 -2.352 4.523 -0.640 1.00 0.00 C ATOM 562 CG LYS A 40 -1.852 5.893 -1.064 1.00 0.00 C ATOM 563 CD LYS A 40 -0.591 5.791 -1.905 1.00 0.00 C ATOM 564 CE LYS A 40 -0.184 7.145 -2.466 1.00 0.00 C ATOM 565 NZ LYS A 40 -0.984 7.510 -3.668 1.00 0.00 N ATOM 0 H LYS A 40 -2.924 2.346 0.360 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.484 3.566 -0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.481 3.902 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.334 4.630 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.629 6.405 -1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.653 6.498 -0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.220 5.388 -1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.754 5.091 -2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.311 7.909 -1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.874 7.127 -2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.677 8.439 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.843 6.794 -4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.992 7.552 -3.415 1.00 0.00 H new ATOM 579 N SER A 41 -2.153 5.145 2.224 1.00 0.00 N ATOM 580 CA SER A 41 -1.991 6.024 3.376 1.00 0.00 C ATOM 581 C SER A 41 -1.070 5.392 4.415 1.00 0.00 C ATOM 582 O SER A 41 -0.307 6.086 5.089 1.00 0.00 O ATOM 583 CB SER A 41 -3.352 6.332 4.004 1.00 0.00 C ATOM 584 OG SER A 41 -4.202 6.989 3.082 1.00 0.00 O ATOM 0 H SER A 41 -3.120 4.896 2.016 1.00 0.00 H new ATOM 0 HA SER A 41 -1.539 6.954 3.032 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.820 5.406 4.338 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.216 6.957 4.887 1.00 0.00 H new ATOM 0 HG SER A 41 -5.066 7.173 3.507 1.00 0.00 H new ATOM 590 N CYS A 42 -1.146 4.072 4.540 1.00 0.00 N ATOM 591 CA CYS A 42 -0.320 3.344 5.496 1.00 0.00 C ATOM 592 C CYS A 42 1.157 3.445 5.127 1.00 0.00 C ATOM 593 O CYS A 42 1.955 4.019 5.869 1.00 0.00 O ATOM 594 CB CYS A 42 -0.743 1.875 5.553 1.00 0.00 C ATOM 595 SG CYS A 42 -2.107 1.539 6.713 1.00 0.00 S ATOM 0 H CYS A 42 -1.772 3.483 3.990 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.463 3.795 6.478 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.042 1.555 4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.119 1.271 5.837 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.423 0.279 6.659 1.00 0.00 H new ATOM 600 N ILE A 43 1.513 2.885 3.976 1.00 0.00 N ATOM 601 CA ILE A 43 2.893 2.913 3.508 1.00 0.00 C ATOM 602 C ILE A 43 3.387 4.346 3.339 1.00 0.00 C ATOM 603 O ILE A 43 4.583 4.618 3.442 1.00 0.00 O ATOM 604 CB ILE A 43 3.049 2.166 2.170 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.529 1.926 1.865 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.392 2.952 1.045 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.209 1.006 2.855 1.00 0.00 C ATOM 0 H ILE A 43 0.865 2.406 3.350 1.00 0.00 H new ATOM 0 HA ILE A 43 3.494 2.411 4.266 1.00 0.00 H new ATOM 0 HB ILE A 43 2.552 1.199 2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.621 1.502 0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.049 2.884 1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.511 2.411 0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.331 3.077 1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.863 3.931 0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.255 0.881 2.576 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.148 1.438 3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.714 0.035 2.849 1.00 0.00 H new ATOM 619 N VAL A 44 2.457 5.260 3.080 1.00 0.00 N ATOM 620 CA VAL A 44 2.797 6.666 2.899 1.00 0.00 C ATOM 621 C VAL A 44 2.923 7.378 4.241 1.00 0.00 C ATOM 622 O VAL A 44 3.734 8.291 4.398 1.00 0.00 O ATOM 623 CB VAL A 44 1.744 7.392 2.042 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.037 8.884 1.985 1.00 0.00 C ATOM 625 CG2 VAL A 44 1.694 6.797 0.642 1.00 0.00 C ATOM 0 H VAL A 44 1.462 5.052 2.991 1.00 0.00 H new ATOM 0 HA VAL A 44 3.757 6.696 2.384 1.00 0.00 H new ATOM 0 HB VAL A 44 0.767 7.255 2.506 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.282 9.380 1.375 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.018 9.297 2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.022 9.045 1.546 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.944 7.322 0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.670 6.901 0.167 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.432 5.741 0.705 1.00 0.00 H new ATOM 635 N ARG A 45 2.114 6.954 5.207 1.00 0.00 N ATOM 636 CA ARG A 45 2.134 7.552 6.537 1.00 0.00 C ATOM 637 C ARG A 45 3.283 6.988 7.369 1.00 0.00 C ATOM 638 O ARG A 45 3.846 7.680 8.218 1.00 0.00 O ATOM 639 CB ARG A 45 0.804 7.304 7.251 1.00 0.00 C ATOM 640 CG ARG A 45 0.699 7.996 8.600 1.00 0.00 C ATOM 641 CD ARG A 45 -0.744 8.079 9.072 1.00 0.00 C ATOM 642 NE ARG A 45 -0.859 8.746 10.367 1.00 0.00 N ATOM 643 CZ ARG A 45 -1.865 8.545 11.210 1.00 0.00 C ATOM 644 NH1 ARG A 45 -2.838 7.701 10.898 1.00 0.00 N ATOM 645 NH2 ARG A 45 -1.899 9.189 12.370 1.00 0.00 N ATOM 0 H ARG A 45 1.437 6.199 5.094 1.00 0.00 H new ATOM 0 HA ARG A 45 2.283 8.626 6.423 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.011 7.646 6.613 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.671 6.231 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.293 7.454 9.336 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.118 9.000 8.529 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.337 8.618 8.333 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.160 7.074 9.144 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.126 9.402 10.638 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.816 7.203 10.008 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.609 7.549 11.548 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.152 9.839 12.615 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.672 9.034 13.017 1.00 0.00 H new ATOM 659 N HIS A 46 3.624 5.728 7.121 1.00 0.00 N ATOM 660 CA HIS A 46 4.705 5.071 7.847 1.00 0.00 C ATOM 661 C HIS A 46 6.064 5.542 7.340 1.00 0.00 C ATOM 662 O HIS A 46 7.006 5.704 8.117 1.00 0.00 O ATOM 663 CB HIS A 46 4.593 3.552 7.707 1.00 0.00 C ATOM 664 CG HIS A 46 5.626 2.801 8.488 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.507 2.538 9.836 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.803 2.253 8.102 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.565 1.863 10.247 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.367 1.677 9.214 1.00 0.00 N ATOM 0 H HIS A 46 3.167 5.141 6.423 1.00 0.00 H new ATOM 0 HA HIS A 46 4.617 5.338 8.900 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.602 3.237 8.034 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.680 3.285 6.654 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.220 2.266 7.106 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.744 1.521 11.256 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.260 1.185 9.238 1.00 0.00 H new ATOM 676 N PHE A 47 6.160 5.759 6.032 1.00 0.00 N ATOM 677 CA PHE A 47 7.405 6.210 5.422 1.00 0.00 C ATOM 678 C PHE A 47 7.721 7.646 5.827 1.00 0.00 C ATOM 679 O PHE A 47 8.859 8.102 5.703 1.00 0.00 O ATOM 680 CB PHE A 47 7.317 6.106 3.898 1.00 0.00 C ATOM 681 CG PHE A 47 7.731 4.764 3.363 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.842 4.113 3.874 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.009 4.155 2.349 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.225 2.878 3.385 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.388 2.921 1.856 1.00 0.00 C ATOM 686 CZ PHE A 47 8.498 2.282 2.374 1.00 0.00 C ATOM 0 H PHE A 47 5.391 5.630 5.375 1.00 0.00 H new ATOM 0 HA PHE A 47 8.209 5.566 5.778 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.293 6.312 3.586 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.947 6.876 3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.416 4.576 4.664 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.141 4.650 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 47 10.092 2.380 3.793 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.817 2.456 1.066 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.796 1.318 1.989 1.00 0.00 H new ATOM 696 N TYR A 48 6.708 8.354 6.312 1.00 0.00 N ATOM 697 CA TYR A 48 6.875 9.740 6.733 1.00 0.00 C ATOM 698 C TYR A 48 7.663 9.821 8.037 1.00 0.00 C ATOM 699 O TYR A 48 8.567 10.645 8.179 1.00 0.00 O ATOM 700 CB TYR A 48 5.512 10.411 6.905 1.00 0.00 C ATOM 701 CG TYR A 48 5.048 11.163 5.678 1.00 0.00 C ATOM 702 CD1 TYR A 48 5.837 12.153 5.106 1.00 0.00 C ATOM 703 CD2 TYR A 48 3.819 10.885 5.092 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.417 12.842 3.985 1.00 0.00 C ATOM 705 CE2 TYR A 48 3.392 11.568 3.970 1.00 0.00 C ATOM 706 CZ TYR A 48 4.194 12.546 3.421 1.00 0.00 C ATOM 707 OH TYR A 48 3.771 13.231 2.304 1.00 0.00 O ATOM 0 H TYR A 48 5.761 7.991 6.424 1.00 0.00 H new ATOM 0 HA TYR A 48 7.434 10.264 5.958 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.772 9.652 7.157 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.560 11.101 7.747 1.00 0.00 H new ATOM 0 HD1 TYR A 48 6.795 12.388 5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.187 10.122 5.521 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.043 13.608 3.553 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.435 11.337 3.525 1.00 0.00 H new ATOM 0 HH TYR A 48 2.889 12.901 2.032 1.00 0.00 H new ATOM 717 N TYR A 49 7.314 8.960 8.986 1.00 0.00 N ATOM 718 CA TYR A 49 7.986 8.934 10.280 1.00 0.00 C ATOM 719 C TYR A 49 9.092 7.883 10.298 1.00 0.00 C ATOM 720 O TYR A 49 10.195 8.135 10.781 1.00 0.00 O ATOM 721 CB TYR A 49 6.979 8.651 11.396 1.00 0.00 C ATOM 722 CG TYR A 49 5.706 9.459 11.281 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.681 10.805 11.623 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.528 8.876 10.831 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.520 11.547 11.522 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.363 9.610 10.724 1.00 0.00 C ATOM 727 CZ TYR A 49 3.364 10.945 11.071 1.00 0.00 C ATOM 728 OH TYR A 49 2.206 11.681 10.967 1.00 0.00 O ATOM 0 H TYR A 49 6.569 8.270 8.884 1.00 0.00 H new ATOM 0 HA TYR A 49 8.437 9.912 10.447 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.728 7.590 11.388 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.447 8.860 12.358 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.585 11.280 11.974 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.523 7.831 10.560 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.518 12.592 11.795 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.456 9.141 10.371 1.00 0.00 H new ATOM 0 HH TYR A 49 1.484 11.109 10.633 1.00 0.00 H new ATOM 738 N SER A 50 8.786 6.703 9.768 1.00 0.00 N ATOM 739 CA SER A 50 9.751 5.611 9.726 1.00 0.00 C ATOM 740 C SER A 50 10.047 5.202 8.286 1.00 0.00 C ATOM 741 O SER A 50 9.159 4.755 7.562 1.00 0.00 O ATOM 742 CB SER A 50 9.227 4.407 10.512 1.00 0.00 C ATOM 743 OG SER A 50 9.567 4.507 11.884 1.00 0.00 O ATOM 0 H SER A 50 7.878 6.479 9.362 1.00 0.00 H new ATOM 0 HA SER A 50 10.676 5.960 10.184 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.144 4.343 10.406 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.643 3.489 10.097 1.00 0.00 H new ATOM 0 HG SER A 50 9.220 3.727 12.365 1.00 0.00 H new ATOM 749 N ASN A 51 11.302 5.360 7.878 1.00 0.00 N ATOM 750 CA ASN A 51 11.716 5.008 6.525 1.00 0.00 C ATOM 751 C ASN A 51 12.052 3.524 6.427 1.00 0.00 C ATOM 752 O ASN A 51 13.049 3.142 5.814 1.00 0.00 O ATOM 753 CB ASN A 51 12.926 5.846 6.105 1.00 0.00 C ATOM 754 CG ASN A 51 13.818 6.200 7.279 1.00 0.00 C ATOM 755 OD1 ASN A 51 13.509 7.100 8.059 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.934 5.491 7.409 1.00 0.00 N ATOM 0 H ASN A 51 12.050 5.730 8.465 1.00 0.00 H new ATOM 0 HA ASN A 51 10.885 5.219 5.852 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.506 5.296 5.364 1.00 0.00 H new ATOM 0 HB3 ASN A 51 12.582 6.762 5.625 1.00 0.00 H new ATOM 0 HD21 ASN A 51 15.574 5.684 8.179 1.00 0.00 H new ATOM 0 HD22 ASN A 51 15.151 4.753 6.739 1.00 0.00 H new ATOM 763 N ARG A 52 11.213 2.691 7.035 1.00 0.00 N ATOM 764 CA ARG A 52 11.422 1.248 7.017 1.00 0.00 C ATOM 765 C ARG A 52 10.088 0.506 7.013 1.00 0.00 C ATOM 766 O ARG A 52 9.064 1.046 7.432 1.00 0.00 O ATOM 767 CB ARG A 52 12.254 0.817 8.226 1.00 0.00 C ATOM 768 CG ARG A 52 13.741 1.085 8.069 1.00 0.00 C ATOM 769 CD ARG A 52 14.413 1.308 9.415 1.00 0.00 C ATOM 770 NE ARG A 52 15.811 0.887 9.405 1.00 0.00 N ATOM 771 CZ ARG A 52 16.593 0.909 10.479 1.00 0.00 C ATOM 772 NH1 ARG A 52 16.115 1.329 11.643 1.00 0.00 N ATOM 773 NH2 ARG A 52 17.855 0.510 10.391 1.00 0.00 N ATOM 0 H ARG A 52 10.383 2.991 7.546 1.00 0.00 H new ATOM 0 HA ARG A 52 11.962 0.995 6.104 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.891 1.339 9.111 1.00 0.00 H new ATOM 0 HB3 ARG A 52 12.102 -0.248 8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.212 0.243 7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.889 1.961 7.438 1.00 0.00 H new ATOM 0 HD2 ARG A 52 14.354 2.364 9.679 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.874 0.756 10.185 1.00 0.00 H new ATOM 0 HE ARG A 52 16.209 0.558 8.525 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.145 1.636 11.715 1.00 0.00 H new ATOM 0 HH12 ARG A 52 16.717 1.345 12.466 1.00 0.00 H new ATOM 0 HH21 ARG A 52 18.226 0.186 9.498 1.00 0.00 H new ATOM 0 HH22 ARG A 52 18.454 0.527 11.216 1.00 0.00 H new ATOM 787 N CYS A 53 10.108 -0.734 6.537 1.00 0.00 N ATOM 788 CA CYS A 53 8.902 -1.550 6.477 1.00 0.00 C ATOM 789 C CYS A 53 8.415 -1.904 7.879 1.00 0.00 C ATOM 790 O CYS A 53 9.144 -2.473 8.692 1.00 0.00 O ATOM 791 CB CYS A 53 9.166 -2.829 5.679 1.00 0.00 C ATOM 792 SG CYS A 53 7.661 -3.761 5.250 1.00 0.00 S ATOM 0 H CYS A 53 10.947 -1.196 6.187 1.00 0.00 H new ATOM 0 HA CYS A 53 8.126 -0.971 5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.694 -2.570 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.828 -3.474 6.256 1.00 0.00 H new ATOM 0 HG CYS A 53 6.929 -3.054 4.441 1.00 0.00 H new ATOM 797 N PRO A 54 7.151 -1.561 8.170 1.00 0.00 N ATOM 798 CA PRO A 54 6.537 -1.833 9.473 1.00 0.00 C ATOM 799 C PRO A 54 6.288 -3.321 9.697 1.00 0.00 C ATOM 800 O PRO A 54 5.657 -3.714 10.678 1.00 0.00 O ATOM 801 CB PRO A 54 5.210 -1.073 9.405 1.00 0.00 C ATOM 802 CG PRO A 54 4.899 -0.983 7.951 1.00 0.00 C ATOM 803 CD PRO A 54 6.225 -0.881 7.249 1.00 0.00 C ATOM 0 HA PRO A 54 7.179 -1.525 10.298 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.424 -1.600 9.946 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.297 -0.083 9.853 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.346 -1.860 7.615 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.277 -0.114 7.738 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.201 -1.365 6.273 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.513 0.157 7.083 1.00 0.00 H new ATOM 811 N LYS A 55 6.787 -4.144 8.782 1.00 0.00 N ATOM 812 CA LYS A 55 6.621 -5.589 8.879 1.00 0.00 C ATOM 813 C LYS A 55 7.942 -6.266 9.231 1.00 0.00 C ATOM 814 O LYS A 55 8.114 -6.777 10.338 1.00 0.00 O ATOM 815 CB LYS A 55 6.082 -6.151 7.562 1.00 0.00 C ATOM 816 CG LYS A 55 5.201 -7.375 7.738 1.00 0.00 C ATOM 817 CD LYS A 55 3.742 -6.990 7.918 1.00 0.00 C ATOM 818 CE LYS A 55 3.005 -7.992 8.794 1.00 0.00 C ATOM 819 NZ LYS A 55 2.780 -9.285 8.090 1.00 0.00 N ATOM 0 H LYS A 55 7.311 -3.834 7.963 1.00 0.00 H new ATOM 0 HA LYS A 55 5.905 -5.795 9.674 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.513 -5.374 7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.921 -6.408 6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.302 -8.025 6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.537 -7.945 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.679 -5.998 8.366 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.257 -6.931 6.944 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.578 -8.169 9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.046 -7.572 9.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.275 -9.940 8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.212 -9.120 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.696 -9.699 7.822 1.00 0.00 H new ATOM 833 N CYS A 56 8.873 -6.265 8.283 1.00 0.00 N ATOM 834 CA CYS A 56 10.179 -6.878 8.492 1.00 0.00 C ATOM 835 C CYS A 56 11.161 -5.875 9.090 1.00 0.00 C ATOM 836 O CYS A 56 12.227 -6.249 9.577 1.00 0.00 O ATOM 837 CB CYS A 56 10.728 -7.422 7.172 1.00 0.00 C ATOM 838 SG CYS A 56 10.571 -6.269 5.770 1.00 0.00 S ATOM 0 H CYS A 56 8.747 -5.846 7.362 1.00 0.00 H new ATOM 0 HA CYS A 56 10.057 -7.703 9.194 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.780 -7.675 7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.206 -8.347 6.928 1.00 0.00 H new ATOM 0 HG CYS A 56 9.666 -6.708 4.946 1.00 0.00 H new ATOM 843 N ASN A 57 10.793 -4.599 9.048 1.00 0.00 N ATOM 844 CA ASN A 57 11.642 -3.541 9.585 1.00 0.00 C ATOM 845 C ASN A 57 12.860 -3.316 8.695 1.00 0.00 C ATOM 846 O ASN A 57 13.994 -3.286 9.174 1.00 0.00 O ATOM 847 CB ASN A 57 12.091 -3.890 11.005 1.00 0.00 C ATOM 848 CG ASN A 57 10.941 -4.357 11.877 1.00 0.00 C ATOM 849 OD1 ASN A 57 10.983 -5.448 12.446 1.00 0.00 O ATOM 850 ND2 ASN A 57 9.907 -3.531 11.985 1.00 0.00 N ATOM 0 H ASN A 57 9.913 -4.272 8.648 1.00 0.00 H new ATOM 0 HA ASN A 57 11.059 -2.620 9.612 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.851 -4.671 10.961 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.557 -3.017 11.461 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.104 -3.791 12.558 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.916 -2.636 11.495 1.00 0.00 H new ATOM 857 N ILE A 58 12.617 -3.159 7.398 1.00 0.00 N ATOM 858 CA ILE A 58 13.694 -2.935 6.442 1.00 0.00 C ATOM 859 C ILE A 58 13.560 -1.572 5.772 1.00 0.00 C ATOM 860 O ILE A 58 12.478 -1.190 5.327 1.00 0.00 O ATOM 861 CB ILE A 58 13.719 -4.028 5.356 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.494 -3.903 4.448 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.773 -5.408 5.995 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.452 -4.937 3.345 1.00 0.00 C ATOM 0 H ILE A 58 11.684 -3.183 6.986 1.00 0.00 H new ATOM 0 HA ILE A 58 14.627 -2.971 7.004 1.00 0.00 H new ATOM 0 HB ILE A 58 14.614 -3.895 4.748 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.592 -3.993 5.054 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.482 -2.908 4.003 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.790 -6.170 5.215 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.673 -5.492 6.604 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.895 -5.552 6.624 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.557 -4.788 2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.336 -4.834 2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.433 -5.935 3.783 1.00 0.00 H new ATOM 876 N VAL A 59 14.669 -0.842 5.701 1.00 0.00 N ATOM 877 CA VAL A 59 14.677 0.478 5.082 1.00 0.00 C ATOM 878 C VAL A 59 14.625 0.373 3.562 1.00 0.00 C ATOM 879 O VAL A 59 15.544 -0.151 2.933 1.00 0.00 O ATOM 880 CB VAL A 59 15.927 1.281 5.488 1.00 0.00 C ATOM 881 CG1 VAL A 59 17.192 0.509 5.143 1.00 0.00 C ATOM 882 CG2 VAL A 59 15.925 2.645 4.816 1.00 0.00 C ATOM 0 H VAL A 59 15.573 -1.143 6.065 1.00 0.00 H new ATOM 0 HA VAL A 59 13.788 0.999 5.438 1.00 0.00 H new ATOM 0 HB VAL A 59 15.906 1.433 6.567 1.00 0.00 H new ATOM 0 HG11 VAL A 59 18.065 1.091 5.437 1.00 0.00 H new ATOM 0 HG12 VAL A 59 17.194 -0.442 5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 59 17.224 0.324 4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 59 16.815 3.199 5.114 1.00 0.00 H new ATOM 0 HG22 VAL A 59 15.923 2.517 3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 59 15.036 3.198 5.118 1.00 0.00 H new ATOM 892 N VAL A 60 13.542 0.875 2.977 1.00 0.00 N ATOM 893 CA VAL A 60 13.370 0.840 1.529 1.00 0.00 C ATOM 894 C VAL A 60 13.725 2.182 0.900 1.00 0.00 C ATOM 895 O VAL A 60 13.456 3.239 1.472 1.00 0.00 O ATOM 896 CB VAL A 60 11.924 0.472 1.145 1.00 0.00 C ATOM 897 CG1 VAL A 60 11.775 0.404 -0.367 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.522 -0.846 1.788 1.00 0.00 C ATOM 0 H VAL A 60 12.771 1.311 3.483 1.00 0.00 H new ATOM 0 HA VAL A 60 14.046 0.074 1.149 1.00 0.00 H new ATOM 0 HB VAL A 60 11.258 1.250 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 60 10.747 0.143 -0.620 1.00 0.00 H new ATOM 0 HG12 VAL A 60 12.020 1.373 -0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 60 12.450 -0.353 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.498 -1.091 1.506 1.00 0.00 H new ATOM 0 HG22 VAL A 60 12.191 -1.636 1.447 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.589 -0.757 2.872 1.00 0.00 H new