USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=18 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 19 SER OG : rot 120:sc= -0.64 USER MOD Set 1.2: A 55 LYS NZ :NH3+ -154:sc= -1.81 (180deg=-3.26!) USER MOD Set 2.1: A 34 CYS SG : rot 124:sc= 0.846 USER MOD Set 2.2: A 36 HIS : no HD1:sc= -4.13 K(o=-9.1,f=-14!) USER MOD Set 2.3: A 53 CYS SG : rot 76:sc= -2.04 USER MOD Set 2.4: A 56 CYS SG : rot -106:sc= -3.8! USER MOD Set 3.1: A 18 CYS SG : rot 118:sc= 1.99 USER MOD Set 3.2: A 21 CYS SG : rot -69:sc= -0.371 USER MOD Set 3.3: A 39 CYS SG : rot 180:sc= -1.78! USER MOD Set 3.4: A 42 CYS SG : rot 168:sc= -1.37 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 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 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= -4.51! C(o=-4.5!,f=-8.4!) 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= -0.0741 K(o=-0.074,f=-0.83) USER MOD Single : A 57 ASN : amide:sc= -0.088 X(o=-0.088,f=0) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.871 -8.114 4.803 1.00 0.00 N ATOM 213 CA LEU A 17 -6.713 -7.101 5.841 1.00 0.00 C ATOM 214 C LEU A 17 -5.348 -6.427 5.742 1.00 0.00 C ATOM 215 O LEU A 17 -4.479 -6.869 4.989 1.00 0.00 O ATOM 216 CB LEU A 17 -6.885 -7.730 7.225 1.00 0.00 C ATOM 217 CG LEU A 17 -8.313 -8.109 7.618 1.00 0.00 C ATOM 218 CD1 LEU A 17 -8.316 -8.918 8.905 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.173 -6.862 7.767 1.00 0.00 C ATOM 0 HA LEU A 17 -7.483 -6.343 5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.266 -8.626 7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.498 -7.034 7.969 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.736 -8.726 6.825 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.341 -9.178 9.169 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.735 -9.829 8.763 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.874 -8.327 9.707 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.186 -7.150 8.047 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.752 -6.220 8.540 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.198 -6.322 6.821 1.00 0.00 H new ATOM 231 N CYS A 18 -5.165 -5.358 6.509 1.00 0.00 N ATOM 232 CA CYS A 18 -3.906 -4.623 6.509 1.00 0.00 C ATOM 233 C CYS A 18 -3.085 -4.952 7.753 1.00 0.00 C ATOM 234 O CYS A 18 -3.580 -5.582 8.688 1.00 0.00 O ATOM 235 CB CYS A 18 -4.169 -3.118 6.442 1.00 0.00 C ATOM 236 SG CYS A 18 -2.711 -2.128 5.978 1.00 0.00 S ATOM 0 H CYS A 18 -5.873 -4.981 7.139 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.338 -4.925 5.629 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.966 -2.931 5.722 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.531 -2.780 7.413 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.948 -1.503 4.863 1.00 0.00 H new ATOM 241 N SER A 19 -1.828 -4.520 7.758 1.00 0.00 N ATOM 242 CA SER A 19 -0.937 -4.771 8.884 1.00 0.00 C ATOM 243 C SER A 19 -0.889 -3.565 9.818 1.00 0.00 C ATOM 244 O SER A 19 -0.870 -3.712 11.040 1.00 0.00 O ATOM 245 CB SER A 19 0.471 -5.100 8.385 1.00 0.00 C ATOM 246 OG SER A 19 0.903 -4.158 7.419 1.00 0.00 O ATOM 0 H SER A 19 -1.404 -3.994 6.994 1.00 0.00 H new ATOM 0 HA SER A 19 -1.326 -5.624 9.440 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.165 -5.108 9.225 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.482 -6.100 7.952 1.00 0.00 H new ATOM 0 HG SER A 19 1.715 -3.711 7.738 1.00 0.00 H new ATOM 252 N ILE A 20 -0.868 -2.372 9.232 1.00 0.00 N ATOM 253 CA ILE A 20 -0.823 -1.140 10.010 1.00 0.00 C ATOM 254 C ILE A 20 -2.222 -0.708 10.437 1.00 0.00 C ATOM 255 O ILE A 20 -2.566 -0.761 11.618 1.00 0.00 O ATOM 256 CB ILE A 20 -0.164 0.003 9.216 1.00 0.00 C ATOM 257 CG1 ILE A 20 1.275 -0.364 8.850 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.200 1.295 10.020 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.758 0.286 7.572 1.00 0.00 C ATOM 0 H ILE A 20 -0.881 -2.233 8.222 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.224 -1.348 10.896 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.725 0.156 8.294 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.935 -0.073 9.668 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.351 -1.447 8.749 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.269 2.094 9.446 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.235 1.562 10.234 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.340 1.156 10.957 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.786 -0.019 7.375 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.122 -0.024 6.743 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.715 1.370 7.676 1.00 0.00 H new ATOM 271 N CYS A 21 -3.025 -0.282 9.468 1.00 0.00 N ATOM 272 CA CYS A 21 -4.387 0.159 9.742 1.00 0.00 C ATOM 273 C CYS A 21 -5.274 -1.022 10.125 1.00 0.00 C ATOM 274 O CYS A 21 -6.340 -0.847 10.715 1.00 0.00 O ATOM 275 CB CYS A 21 -4.970 0.873 8.521 1.00 0.00 C ATOM 276 SG CYS A 21 -5.448 -0.244 7.164 1.00 0.00 S ATOM 0 H CYS A 21 -2.756 -0.233 8.485 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.355 0.855 10.581 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.844 1.445 8.831 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.237 1.588 8.147 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.381 -0.768 6.638 1.00 0.00 H new ATOM 281 N LYS A 22 -4.826 -2.226 9.785 1.00 0.00 N ATOM 282 CA LYS A 22 -5.576 -3.438 10.094 1.00 0.00 C ATOM 283 C LYS A 22 -6.991 -3.359 9.530 1.00 0.00 C ATOM 284 O LYS A 22 -7.952 -3.771 10.180 1.00 0.00 O ATOM 285 CB LYS A 22 -5.629 -3.658 11.607 1.00 0.00 C ATOM 286 CG LYS A 22 -4.270 -3.923 12.231 1.00 0.00 C ATOM 287 CD LYS A 22 -3.770 -5.321 11.905 1.00 0.00 C ATOM 288 CE LYS A 22 -4.513 -6.380 12.706 1.00 0.00 C ATOM 289 NZ LYS A 22 -4.507 -7.700 12.018 1.00 0.00 N ATOM 0 H LYS A 22 -3.946 -2.389 9.295 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.065 -4.281 9.629 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.071 -2.780 12.078 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.288 -4.500 11.820 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.553 -3.186 11.870 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.335 -3.802 13.312 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.896 -5.514 10.840 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.703 -5.385 12.117 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.053 -6.481 13.689 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.542 -6.059 12.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.023 -8.395 12.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.968 -7.610 11.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.526 -8.019 11.887 1.00 0.00 H new ATOM 303 N GLY A 23 -7.112 -2.829 8.317 1.00 0.00 N ATOM 304 CA GLY A 23 -8.414 -2.708 7.687 1.00 0.00 C ATOM 305 C GLY A 23 -8.409 -3.189 6.249 1.00 0.00 C ATOM 306 O GLY A 23 -7.644 -4.084 5.889 1.00 0.00 O ATOM 0 H GLY A 23 -6.332 -2.481 7.759 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.145 -3.282 8.257 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.734 -1.666 7.717 1.00 0.00 H new ATOM 310 N TYR A 24 -9.266 -2.596 5.426 1.00 0.00 N ATOM 311 CA TYR A 24 -9.360 -2.972 4.020 1.00 0.00 C ATOM 312 C TYR A 24 -8.336 -2.212 3.183 1.00 0.00 C ATOM 313 O TYR A 24 -8.126 -1.013 3.374 1.00 0.00 O ATOM 314 CB TYR A 24 -10.770 -2.700 3.492 1.00 0.00 C ATOM 315 CG TYR A 24 -11.711 -3.873 3.647 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.875 -4.499 4.877 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.436 -4.356 2.565 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.733 -5.572 5.023 1.00 0.00 C ATOM 319 CE2 TYR A 24 -13.298 -5.427 2.702 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.443 -6.031 3.934 1.00 0.00 C ATOM 321 OH TYR A 24 -14.299 -7.099 4.075 1.00 0.00 O ATOM 0 H TYR A 24 -9.906 -1.853 5.708 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.148 -4.038 3.940 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.186 -1.840 4.017 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.708 -2.431 2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -11.322 -4.141 5.733 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.324 -3.886 1.599 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.847 -6.049 5.985 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.855 -5.789 1.850 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.722 -7.295 3.213 1.00 0.00 H new ATOM 331 N LEU A 25 -7.701 -2.917 2.254 1.00 0.00 N ATOM 332 CA LEU A 25 -6.698 -2.311 1.385 1.00 0.00 C ATOM 333 C LEU A 25 -7.357 -1.478 0.291 1.00 0.00 C ATOM 334 O LEU A 25 -8.434 -1.819 -0.199 1.00 0.00 O ATOM 335 CB LEU A 25 -5.817 -3.393 0.757 1.00 0.00 C ATOM 336 CG LEU A 25 -5.104 -4.328 1.734 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.764 -5.648 1.058 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.847 -3.669 2.283 1.00 0.00 C ATOM 0 H LEU A 25 -7.863 -3.909 2.083 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.077 -1.653 1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.435 -3.997 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.065 -2.906 0.137 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.776 -4.532 2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.257 -6.301 1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.681 -6.128 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.110 -5.463 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.353 -4.349 2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.171 -3.434 1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.116 -2.751 2.805 1.00 0.00 H new ATOM 350 N ILE A 26 -6.703 -0.385 -0.088 1.00 0.00 N ATOM 351 CA ILE A 26 -7.225 0.495 -1.127 1.00 0.00 C ATOM 352 C ILE A 26 -6.394 0.393 -2.402 1.00 0.00 C ATOM 353 O ILE A 26 -6.885 -0.047 -3.441 1.00 0.00 O ATOM 354 CB ILE A 26 -7.251 1.962 -0.661 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.150 2.113 0.568 1.00 0.00 C ATOM 356 CG2 ILE A 26 -7.728 2.867 -1.787 1.00 0.00 C ATOM 357 CD1 ILE A 26 -9.584 1.697 0.323 1.00 0.00 C ATOM 0 H ILE A 26 -5.811 -0.088 0.308 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.245 0.170 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.239 2.259 -0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.741 1.515 1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.133 3.153 0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.741 3.901 -1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.052 2.777 -2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.733 2.573 -2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.163 1.831 1.237 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.011 2.311 -0.470 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.613 0.649 0.025 1.00 0.00 H new ATOM 369 N ASP A 27 -5.133 0.802 -2.314 1.00 0.00 N ATOM 370 CA ASP A 27 -4.232 0.754 -3.459 1.00 0.00 C ATOM 371 C ASP A 27 -3.602 -0.628 -3.598 1.00 0.00 C ATOM 372 O ASP A 27 -3.374 -1.109 -4.708 1.00 0.00 O ATOM 373 CB ASP A 27 -3.140 1.815 -3.320 1.00 0.00 C ATOM 374 CG ASP A 27 -2.433 2.094 -4.632 1.00 0.00 C ATOM 375 OD1 ASP A 27 -3.107 2.082 -5.683 1.00 0.00 O ATOM 376 OD2 ASP A 27 -1.205 2.324 -4.608 1.00 0.00 O ATOM 0 H ASP A 27 -4.712 1.171 -1.461 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.815 0.959 -4.357 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.581 2.739 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.410 1.486 -2.580 1.00 0.00 H new ATOM 381 N ALA A 28 -3.321 -1.261 -2.464 1.00 0.00 N ATOM 382 CA ALA A 28 -2.718 -2.588 -2.458 1.00 0.00 C ATOM 383 C ALA A 28 -1.274 -2.536 -2.948 1.00 0.00 C ATOM 384 O ALA A 28 -0.900 -3.241 -3.886 1.00 0.00 O ATOM 385 CB ALA A 28 -3.534 -3.542 -3.317 1.00 0.00 C ATOM 0 H ALA A 28 -3.501 -0.876 -1.537 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.714 -2.954 -1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.072 -4.529 -3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.548 -3.610 -2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.567 -3.171 -4.341 1.00 0.00 H new ATOM 391 N THR A 29 -0.466 -1.698 -2.307 1.00 0.00 N ATOM 392 CA THR A 29 0.936 -1.553 -2.678 1.00 0.00 C ATOM 393 C THR A 29 1.772 -2.703 -2.128 1.00 0.00 C ATOM 394 O THR A 29 1.541 -3.176 -1.015 1.00 0.00 O ATOM 395 CB THR A 29 1.517 -0.221 -2.169 1.00 0.00 C ATOM 396 OG1 THR A 29 2.612 0.185 -2.998 1.00 0.00 O ATOM 397 CG2 THR A 29 1.987 -0.351 -0.728 1.00 0.00 C ATOM 0 H THR A 29 -0.759 -1.109 -1.528 1.00 0.00 H new ATOM 0 HA THR A 29 0.978 -1.566 -3.767 1.00 0.00 H new ATOM 0 HB THR A 29 0.731 0.533 -2.212 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.975 1.034 -2.669 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.393 0.602 -0.390 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.145 -0.631 -0.095 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.760 -1.117 -0.665 1.00 0.00 H new ATOM 405 N THR A 30 2.746 -3.149 -2.915 1.00 0.00 N ATOM 406 CA THR A 30 3.617 -4.245 -2.507 1.00 0.00 C ATOM 407 C THR A 30 5.085 -3.860 -2.645 1.00 0.00 C ATOM 408 O THR A 30 5.464 -3.142 -3.571 1.00 0.00 O ATOM 409 CB THR A 30 3.350 -5.514 -3.337 1.00 0.00 C ATOM 410 OG1 THR A 30 1.979 -5.906 -3.205 1.00 0.00 O ATOM 411 CG2 THR A 30 4.253 -6.653 -2.891 1.00 0.00 C ATOM 0 H THR A 30 2.952 -2.768 -3.839 1.00 0.00 H new ATOM 0 HA THR A 30 3.395 -4.452 -1.460 1.00 0.00 H new ATOM 0 HB THR A 30 3.565 -5.290 -4.382 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.817 -6.713 -3.737 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.046 -7.538 -3.492 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.296 -6.363 -3.020 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.066 -6.876 -1.841 1.00 0.00 H new ATOM 419 N ILE A 31 5.908 -4.343 -1.720 1.00 0.00 N ATOM 420 CA ILE A 31 7.336 -4.051 -1.741 1.00 0.00 C ATOM 421 C ILE A 31 8.148 -5.302 -2.058 1.00 0.00 C ATOM 422 O ILE A 31 8.652 -5.974 -1.157 1.00 0.00 O ATOM 423 CB ILE A 31 7.811 -3.471 -0.396 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.935 -2.285 0.011 1.00 0.00 C ATOM 425 CG2 ILE A 31 9.271 -3.051 -0.487 1.00 0.00 C ATOM 426 CD1 ILE A 31 6.981 -1.979 1.492 1.00 0.00 C ATOM 0 H ILE A 31 5.610 -4.938 -0.947 1.00 0.00 H new ATOM 0 HA ILE A 31 7.496 -3.309 -2.524 1.00 0.00 H new ATOM 0 HB ILE A 31 7.722 -4.243 0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.252 -1.402 -0.544 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.904 -2.489 -0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.593 -2.643 0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.884 -3.917 -0.737 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.384 -2.292 -1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.336 -1.127 1.708 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.635 -2.847 2.054 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.004 -1.743 1.783 1.00 0.00 H new ATOM 438 N THR A 32 8.274 -5.609 -3.346 1.00 0.00 N ATOM 439 CA THR A 32 9.026 -6.779 -3.782 1.00 0.00 C ATOM 440 C THR A 32 10.110 -7.143 -2.775 1.00 0.00 C ATOM 441 O THR A 32 10.277 -8.311 -2.424 1.00 0.00 O ATOM 442 CB THR A 32 9.678 -6.546 -5.159 1.00 0.00 C ATOM 443 OG1 THR A 32 8.667 -6.312 -6.146 1.00 0.00 O ATOM 444 CG2 THR A 32 10.525 -7.742 -5.566 1.00 0.00 C ATOM 0 H THR A 32 7.865 -5.064 -4.105 1.00 0.00 H new ATOM 0 HA THR A 32 8.315 -7.601 -3.859 1.00 0.00 H new ATOM 0 HB THR A 32 10.324 -5.671 -5.087 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.089 -6.163 -7.018 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.975 -7.554 -6.541 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.311 -7.899 -4.828 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.897 -8.631 -5.621 1.00 0.00 H new ATOM 452 N GLU A 33 10.845 -6.136 -2.312 1.00 0.00 N ATOM 453 CA GLU A 33 11.913 -6.353 -1.344 1.00 0.00 C ATOM 454 C GLU A 33 11.565 -7.498 -0.397 1.00 0.00 C ATOM 455 O GLU A 33 12.348 -8.432 -0.220 1.00 0.00 O ATOM 456 CB GLU A 33 12.173 -5.075 -0.543 1.00 0.00 C ATOM 457 CG GLU A 33 13.584 -4.982 0.013 1.00 0.00 C ATOM 458 CD GLU A 33 14.577 -4.447 -1.001 1.00 0.00 C ATOM 459 OE1 GLU A 33 14.331 -3.352 -1.550 1.00 0.00 O ATOM 460 OE2 GLU A 33 15.598 -5.122 -1.245 1.00 0.00 O ATOM 0 H GLU A 33 10.720 -5.163 -2.592 1.00 0.00 H new ATOM 0 HA GLU A 33 12.817 -6.620 -1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.985 -4.212 -1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.462 -5.022 0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.583 -4.336 0.891 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.906 -5.969 0.345 1.00 0.00 H new ATOM 467 N CYS A 34 10.386 -7.417 0.211 1.00 0.00 N ATOM 468 CA CYS A 34 9.933 -8.445 1.141 1.00 0.00 C ATOM 469 C CYS A 34 8.672 -9.130 0.623 1.00 0.00 C ATOM 470 O CYS A 34 8.223 -10.132 1.181 1.00 0.00 O ATOM 471 CB CYS A 34 9.666 -7.833 2.518 1.00 0.00 C ATOM 472 SG CYS A 34 8.983 -6.145 2.462 1.00 0.00 S ATOM 0 H CYS A 34 9.727 -6.650 0.076 1.00 0.00 H new ATOM 0 HA CYS A 34 10.721 -9.193 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.973 -8.476 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.597 -7.818 3.084 1.00 0.00 H new ATOM 0 HG CYS A 34 7.863 -6.108 3.120 1.00 0.00 H new ATOM 477 N LEU A 35 8.106 -8.583 -0.447 1.00 0.00 N ATOM 478 CA LEU A 35 6.897 -9.141 -1.042 1.00 0.00 C ATOM 479 C LEU A 35 5.721 -9.048 -0.075 1.00 0.00 C ATOM 480 O LEU A 35 5.020 -10.032 0.164 1.00 0.00 O ATOM 481 CB LEU A 35 7.128 -10.600 -1.442 1.00 0.00 C ATOM 482 CG LEU A 35 7.619 -10.834 -2.871 1.00 0.00 C ATOM 483 CD1 LEU A 35 7.660 -12.322 -3.184 1.00 0.00 C ATOM 484 CD2 LEU A 35 6.731 -10.102 -3.867 1.00 0.00 C ATOM 0 H LEU A 35 8.465 -7.754 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 35 6.659 -8.559 -1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.854 -11.034 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.194 -11.145 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 35 8.631 -10.437 -2.957 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.012 -12.469 -4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.338 -12.821 -2.491 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.660 -12.743 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 35 7.096 -10.280 -4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 35 5.708 -10.468 -3.780 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.753 -9.033 -3.656 1.00 0.00 H new ATOM 496 N HIS A 36 5.509 -7.857 0.477 1.00 0.00 N ATOM 497 CA HIS A 36 4.415 -7.634 1.416 1.00 0.00 C ATOM 498 C HIS A 36 3.325 -6.773 0.785 1.00 0.00 C ATOM 499 O HIS A 36 3.448 -6.335 -0.359 1.00 0.00 O ATOM 500 CB HIS A 36 4.936 -6.965 2.689 1.00 0.00 C ATOM 501 CG HIS A 36 5.643 -7.908 3.614 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.792 -7.571 4.298 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.356 -9.182 3.968 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.182 -8.598 5.031 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.327 -9.589 4.850 1.00 0.00 N ATOM 0 H HIS A 36 6.080 -7.032 0.290 1.00 0.00 H new ATOM 0 HA HIS A 36 3.986 -8.603 1.673 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.617 -6.160 2.414 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.100 -6.508 3.218 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.519 -9.770 3.621 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.052 -8.624 5.670 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.380 -10.506 5.293 1.00 0.00 H new ATOM 513 N THR A 37 2.255 -6.535 1.539 1.00 0.00 N ATOM 514 CA THR A 37 1.142 -5.730 1.053 1.00 0.00 C ATOM 515 C THR A 37 0.828 -4.590 2.015 1.00 0.00 C ATOM 516 O THR A 37 0.842 -4.770 3.233 1.00 0.00 O ATOM 517 CB THR A 37 -0.125 -6.583 0.855 1.00 0.00 C ATOM 518 OG1 THR A 37 0.186 -7.749 0.085 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.212 -5.782 0.155 1.00 0.00 C ATOM 0 H THR A 37 2.137 -6.889 2.488 1.00 0.00 H new ATOM 0 HA THR A 37 1.447 -5.318 0.091 1.00 0.00 H new ATOM 0 HB THR A 37 -0.492 -6.883 1.836 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.624 -8.287 -0.035 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.097 -6.405 0.026 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.467 -4.910 0.758 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.852 -5.456 -0.821 1.00 0.00 H new ATOM 527 N PHE A 38 0.544 -3.416 1.462 1.00 0.00 N ATOM 528 CA PHE A 38 0.226 -2.245 2.272 1.00 0.00 C ATOM 529 C PHE A 38 -0.661 -1.274 1.499 1.00 0.00 C ATOM 530 O PHE A 38 -0.783 -1.364 0.277 1.00 0.00 O ATOM 531 CB PHE A 38 1.510 -1.540 2.713 1.00 0.00 C ATOM 532 CG PHE A 38 2.605 -2.486 3.117 1.00 0.00 C ATOM 533 CD1 PHE A 38 3.420 -3.071 2.161 1.00 0.00 C ATOM 534 CD2 PHE A 38 2.818 -2.790 4.451 1.00 0.00 C ATOM 535 CE1 PHE A 38 4.429 -3.941 2.529 1.00 0.00 C ATOM 536 CE2 PHE A 38 3.826 -3.660 4.825 1.00 0.00 C ATOM 537 CZ PHE A 38 4.631 -4.237 3.863 1.00 0.00 C ATOM 0 H PHE A 38 0.527 -3.250 0.456 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.317 -2.581 3.155 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.867 -0.910 1.898 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.283 -0.880 3.550 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.265 -2.845 1.116 1.00 0.00 H new ATOM 0 HD2 PHE A 38 2.190 -2.343 5.208 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.059 -4.389 1.774 1.00 0.00 H new ATOM 0 HE2 PHE A 38 3.983 -3.888 5.869 1.00 0.00 H new ATOM 0 HZ PHE A 38 5.417 -4.918 4.153 1.00 0.00 H new ATOM 547 N CYS A 39 -1.280 -0.345 2.220 1.00 0.00 N ATOM 548 CA CYS A 39 -2.158 0.643 1.605 1.00 0.00 C ATOM 549 C CYS A 39 -1.373 1.886 1.195 1.00 0.00 C ATOM 550 O CYS A 39 -0.259 2.115 1.667 1.00 0.00 O ATOM 551 CB CYS A 39 -3.280 1.031 2.570 1.00 0.00 C ATOM 552 SG CYS A 39 -4.058 -0.385 3.412 1.00 0.00 S ATOM 0 H CYS A 39 -1.189 -0.256 3.232 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.595 0.198 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.880 1.712 3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.045 1.578 2.020 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.992 0.043 4.208 1.00 0.00 H new ATOM 557 N LYS A 40 -1.962 2.686 0.312 1.00 0.00 N ATOM 558 CA LYS A 40 -1.321 3.907 -0.162 1.00 0.00 C ATOM 559 C LYS A 40 -1.039 4.858 0.996 1.00 0.00 C ATOM 560 O LYS A 40 0.106 5.248 1.227 1.00 0.00 O ATOM 561 CB LYS A 40 -2.204 4.600 -1.202 1.00 0.00 C ATOM 562 CG LYS A 40 -1.641 5.922 -1.695 1.00 0.00 C ATOM 563 CD LYS A 40 -0.367 5.720 -2.499 1.00 0.00 C ATOM 564 CE LYS A 40 0.129 7.028 -3.095 1.00 0.00 C ATOM 565 NZ LYS A 40 1.497 6.894 -3.666 1.00 0.00 N ATOM 0 H LYS A 40 -2.883 2.510 -0.090 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.372 3.634 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.340 3.933 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.190 4.773 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.384 6.428 -2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.436 6.571 -0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.405 5.295 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.550 5.001 -3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.559 7.356 -3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.131 7.800 -2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.799 7.807 -4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.159 6.606 -2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.490 6.176 -4.418 1.00 0.00 H new ATOM 579 N SER A 41 -2.089 5.228 1.722 1.00 0.00 N ATOM 580 CA SER A 41 -1.954 6.136 2.855 1.00 0.00 C ATOM 581 C SER A 41 -1.071 5.525 3.939 1.00 0.00 C ATOM 582 O SER A 41 -0.254 6.213 4.551 1.00 0.00 O ATOM 583 CB SER A 41 -3.330 6.473 3.432 1.00 0.00 C ATOM 584 OG SER A 41 -3.931 7.544 2.726 1.00 0.00 O ATOM 0 H SER A 41 -3.043 4.913 1.546 1.00 0.00 H new ATOM 0 HA SER A 41 -1.482 7.052 2.500 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.973 5.595 3.383 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.231 6.737 4.485 1.00 0.00 H new ATOM 0 HG SER A 41 -4.810 7.739 3.113 1.00 0.00 H new ATOM 590 N CYS A 42 -1.242 4.227 4.170 1.00 0.00 N ATOM 591 CA CYS A 42 -0.462 3.521 5.179 1.00 0.00 C ATOM 592 C CYS A 42 1.026 3.558 4.842 1.00 0.00 C ATOM 593 O CYS A 42 1.848 3.972 5.660 1.00 0.00 O ATOM 594 CB CYS A 42 -0.933 2.070 5.295 1.00 0.00 C ATOM 595 SG CYS A 42 -2.436 1.855 6.302 1.00 0.00 S ATOM 0 H CYS A 42 -1.914 3.643 3.672 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.613 4.023 6.135 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.119 1.679 4.295 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.130 1.472 5.727 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.904 0.654 6.132 1.00 0.00 H new ATOM 600 N ILE A 43 1.364 3.124 3.632 1.00 0.00 N ATOM 601 CA ILE A 43 2.751 3.110 3.186 1.00 0.00 C ATOM 602 C ILE A 43 3.277 4.526 2.977 1.00 0.00 C ATOM 603 O ILE A 43 4.462 4.795 3.170 1.00 0.00 O ATOM 604 CB ILE A 43 2.914 2.316 1.877 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.391 2.014 1.617 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.312 3.087 0.711 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.007 1.087 2.641 1.00 0.00 C ATOM 0 H ILE A 43 0.696 2.778 2.944 1.00 0.00 H new ATOM 0 HA ILE A 43 3.329 2.623 3.971 1.00 0.00 H new ATOM 0 HB ILE A 43 2.382 1.370 1.975 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.494 1.569 0.627 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.948 2.951 1.605 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.435 2.513 -0.207 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.251 3.254 0.895 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.818 4.047 0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.055 0.917 2.394 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.936 1.539 3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.475 0.136 2.638 1.00 0.00 H new ATOM 619 N VAL A 44 2.385 5.430 2.583 1.00 0.00 N ATOM 620 CA VAL A 44 2.757 6.820 2.351 1.00 0.00 C ATOM 621 C VAL A 44 3.036 7.542 3.665 1.00 0.00 C ATOM 622 O VAL A 44 3.946 8.366 3.751 1.00 0.00 O ATOM 623 CB VAL A 44 1.655 7.576 1.587 1.00 0.00 C ATOM 624 CG1 VAL A 44 1.904 9.076 1.635 1.00 0.00 C ATOM 625 CG2 VAL A 44 1.573 7.087 0.148 1.00 0.00 C ATOM 0 H VAL A 44 1.400 5.224 2.418 1.00 0.00 H new ATOM 0 HA VAL A 44 3.664 6.807 1.747 1.00 0.00 H new ATOM 0 HB VAL A 44 0.699 7.375 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.115 9.593 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.908 9.411 2.672 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.868 9.300 1.178 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.789 7.632 -0.377 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.528 7.257 -0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.343 6.022 0.138 1.00 0.00 H new ATOM 635 N ARG A 45 2.247 7.225 4.686 1.00 0.00 N ATOM 636 CA ARG A 45 2.408 7.843 5.997 1.00 0.00 C ATOM 637 C ARG A 45 3.492 7.135 6.803 1.00 0.00 C ATOM 638 O ARG A 45 4.311 7.777 7.461 1.00 0.00 O ATOM 639 CB ARG A 45 1.085 7.813 6.764 1.00 0.00 C ATOM 640 CG ARG A 45 0.222 9.044 6.540 1.00 0.00 C ATOM 641 CD ARG A 45 -0.390 9.049 5.148 1.00 0.00 C ATOM 642 NE ARG A 45 -1.155 10.266 4.890 1.00 0.00 N ATOM 643 CZ ARG A 45 -0.612 11.397 4.452 1.00 0.00 C ATOM 644 NH1 ARG A 45 0.692 11.464 4.223 1.00 0.00 N ATOM 645 NH2 ARG A 45 -1.374 12.462 4.241 1.00 0.00 N ATOM 0 H ARG A 45 1.490 6.544 4.631 1.00 0.00 H new ATOM 0 HA ARG A 45 2.710 8.880 5.847 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.523 6.927 6.468 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.295 7.716 7.829 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.571 9.075 7.287 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.824 9.942 6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.401 8.954 4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.040 8.181 5.035 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.161 10.247 5.055 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.281 10.646 4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.107 12.333 3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.378 12.413 4.415 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.956 13.330 3.905 1.00 0.00 H new ATOM 659 N HIS A 46 3.491 5.806 6.747 1.00 0.00 N ATOM 660 CA HIS A 46 4.475 5.010 7.472 1.00 0.00 C ATOM 661 C HIS A 46 5.893 5.470 7.146 1.00 0.00 C ATOM 662 O HIS A 46 6.785 5.411 7.992 1.00 0.00 O ATOM 663 CB HIS A 46 4.315 3.528 7.130 1.00 0.00 C ATOM 664 CG HIS A 46 5.344 2.651 7.773 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.182 2.093 9.024 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.553 2.234 7.331 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.248 1.373 9.324 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.095 1.441 8.313 1.00 0.00 N ATOM 0 H HIS A 46 2.820 5.259 6.208 1.00 0.00 H new ATOM 0 HA HIS A 46 4.304 5.149 8.539 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.323 3.197 7.439 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.369 3.405 6.048 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.007 2.479 6.382 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.401 0.822 10.240 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.004 0.980 8.269 1.00 0.00 H new ATOM 676 N PHE A 47 6.093 5.926 5.914 1.00 0.00 N ATOM 677 CA PHE A 47 7.402 6.393 5.475 1.00 0.00 C ATOM 678 C PHE A 47 7.766 7.710 6.156 1.00 0.00 C ATOM 679 O PHE A 47 8.942 8.048 6.289 1.00 0.00 O ATOM 680 CB PHE A 47 7.422 6.570 3.956 1.00 0.00 C ATOM 681 CG PHE A 47 7.649 5.288 3.206 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.615 4.388 3.624 1.00 0.00 C ATOM 683 CD2 PHE A 47 6.897 4.984 2.083 1.00 0.00 C ATOM 684 CE1 PHE A 47 8.827 3.207 2.937 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.104 3.805 1.392 1.00 0.00 C ATOM 686 CZ PHE A 47 8.071 2.916 1.819 1.00 0.00 C ATOM 0 H PHE A 47 5.365 5.982 5.202 1.00 0.00 H new ATOM 0 HA PHE A 47 8.140 5.642 5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.475 7.006 3.636 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.205 7.280 3.691 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.210 4.611 4.497 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.140 5.676 1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 47 9.583 2.513 3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.510 3.579 0.519 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.235 1.995 1.279 1.00 0.00 H new ATOM 696 N TYR A 48 6.748 8.448 6.585 1.00 0.00 N ATOM 697 CA TYR A 48 6.959 9.728 7.249 1.00 0.00 C ATOM 698 C TYR A 48 7.430 9.526 8.686 1.00 0.00 C ATOM 699 O TYR A 48 8.256 10.284 9.193 1.00 0.00 O ATOM 700 CB TYR A 48 5.671 10.553 7.234 1.00 0.00 C ATOM 701 CG TYR A 48 5.460 11.324 5.951 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.492 12.064 5.385 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.230 11.315 5.305 1.00 0.00 C ATOM 704 CE1 TYR A 48 6.304 12.771 4.213 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.034 12.018 4.132 1.00 0.00 C ATOM 706 CZ TYR A 48 5.074 12.744 3.590 1.00 0.00 C ATOM 707 OH TYR A 48 4.882 13.447 2.423 1.00 0.00 O ATOM 0 H TYR A 48 5.769 8.181 6.485 1.00 0.00 H new ATOM 0 HA TYR A 48 7.734 10.267 6.704 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.822 9.888 7.392 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.688 11.253 8.070 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.457 12.087 5.870 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.413 10.749 5.727 1.00 0.00 H new ATOM 0 HE1 TYR A 48 7.116 13.342 3.787 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.072 11.999 3.642 1.00 0.00 H new ATOM 0 HH TYR A 48 3.961 13.322 2.113 1.00 0.00 H new ATOM 717 N TYR A 49 6.898 8.497 9.336 1.00 0.00 N ATOM 718 CA TYR A 49 7.261 8.194 10.715 1.00 0.00 C ATOM 719 C TYR A 49 8.479 7.276 10.769 1.00 0.00 C ATOM 720 O TYR A 49 9.395 7.488 11.563 1.00 0.00 O ATOM 721 CB TYR A 49 6.084 7.541 11.443 1.00 0.00 C ATOM 722 CG TYR A 49 4.824 8.377 11.428 1.00 0.00 C ATOM 723 CD1 TYR A 49 4.619 9.377 12.370 1.00 0.00 C ATOM 724 CD2 TYR A 49 3.839 8.166 10.471 1.00 0.00 C ATOM 725 CE1 TYR A 49 3.469 10.142 12.361 1.00 0.00 C ATOM 726 CE2 TYR A 49 2.686 8.928 10.453 1.00 0.00 C ATOM 727 CZ TYR A 49 2.506 9.914 11.401 1.00 0.00 C ATOM 728 OH TYR A 49 1.360 10.676 11.387 1.00 0.00 O ATOM 0 H TYR A 49 6.214 7.859 8.930 1.00 0.00 H new ATOM 0 HA TYR A 49 7.512 9.131 11.212 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.875 6.575 10.984 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.369 7.347 12.477 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.372 9.560 13.123 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.977 7.394 9.729 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.325 10.915 13.102 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.931 8.753 9.701 1.00 0.00 H new ATOM 0 HH TYR A 49 0.785 10.389 10.647 1.00 0.00 H new ATOM 738 N SER A 50 8.481 6.256 9.917 1.00 0.00 N ATOM 739 CA SER A 50 9.584 5.303 9.868 1.00 0.00 C ATOM 740 C SER A 50 9.944 4.963 8.425 1.00 0.00 C ATOM 741 O SER A 50 9.072 4.861 7.564 1.00 0.00 O ATOM 742 CB SER A 50 9.217 4.027 10.628 1.00 0.00 C ATOM 743 OG SER A 50 10.154 2.995 10.373 1.00 0.00 O ATOM 0 H SER A 50 7.731 6.068 9.251 1.00 0.00 H new ATOM 0 HA SER A 50 10.451 5.763 10.342 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.182 4.234 11.698 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.220 3.699 10.334 1.00 0.00 H new ATOM 0 HG SER A 50 9.899 2.191 10.871 1.00 0.00 H new ATOM 749 N ASN A 51 11.237 4.789 8.170 1.00 0.00 N ATOM 750 CA ASN A 51 11.715 4.461 6.832 1.00 0.00 C ATOM 751 C ASN A 51 11.648 2.957 6.584 1.00 0.00 C ATOM 752 O ASN A 51 11.570 2.509 5.440 1.00 0.00 O ATOM 753 CB ASN A 51 13.150 4.957 6.644 1.00 0.00 C ATOM 754 CG ASN A 51 13.502 5.169 5.184 1.00 0.00 C ATOM 755 OD1 ASN A 51 12.686 5.656 4.402 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.723 4.803 4.811 1.00 0.00 N ATOM 0 H ASN A 51 11.972 4.870 8.872 1.00 0.00 H new ATOM 0 HA ASN A 51 11.068 4.960 6.110 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.282 5.893 7.186 1.00 0.00 H new ATOM 0 HB3 ASN A 51 13.841 4.236 7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 51 15.017 4.922 3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 51 15.367 4.403 5.494 1.00 0.00 H new ATOM 763 N ARG A 52 11.679 2.183 7.664 1.00 0.00 N ATOM 764 CA ARG A 52 11.622 0.729 7.564 1.00 0.00 C ATOM 765 C ARG A 52 10.229 0.266 7.149 1.00 0.00 C ATOM 766 O ARG A 52 9.314 1.076 6.994 1.00 0.00 O ATOM 767 CB ARG A 52 12.007 0.090 8.899 1.00 0.00 C ATOM 768 CG ARG A 52 13.504 0.081 9.161 1.00 0.00 C ATOM 769 CD ARG A 52 13.823 -0.433 10.557 1.00 0.00 C ATOM 770 NE ARG A 52 15.119 0.042 11.033 1.00 0.00 N ATOM 771 CZ ARG A 52 16.271 -0.557 10.750 1.00 0.00 C ATOM 772 NH1 ARG A 52 16.287 -1.648 9.998 1.00 0.00 N ATOM 773 NH2 ARG A 52 17.409 -0.064 11.220 1.00 0.00 N ATOM 0 H ARG A 52 11.743 2.538 8.618 1.00 0.00 H new ATOM 0 HA ARG A 52 12.333 0.414 6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.509 0.627 9.706 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.637 -0.935 8.922 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.000 -0.545 8.419 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.901 1.089 9.044 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.043 -0.112 11.248 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.816 -1.523 10.552 1.00 0.00 H new ATOM 0 HE ARG A 52 15.141 0.880 11.615 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.414 -2.030 9.635 1.00 0.00 H new ATOM 0 HH12 ARG A 52 17.173 -2.106 9.782 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.400 0.776 11.799 1.00 0.00 H new ATOM 0 HH22 ARG A 52 18.293 -0.524 11.002 1.00 0.00 H new ATOM 787 N CYS A 53 10.074 -1.041 6.971 1.00 0.00 N ATOM 788 CA CYS A 53 8.793 -1.613 6.573 1.00 0.00 C ATOM 789 C CYS A 53 7.941 -1.941 7.796 1.00 0.00 C ATOM 790 O CYS A 53 8.422 -2.478 8.794 1.00 0.00 O ATOM 791 CB CYS A 53 9.012 -2.875 5.737 1.00 0.00 C ATOM 792 SG CYS A 53 7.479 -3.769 5.325 1.00 0.00 S ATOM 0 H CYS A 53 10.820 -1.725 7.096 1.00 0.00 H new ATOM 0 HA CYS A 53 8.264 -0.874 5.971 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.520 -2.602 4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.677 -3.547 6.280 1.00 0.00 H new ATOM 0 HG CYS A 53 6.849 -3.137 4.379 1.00 0.00 H new ATOM 797 N PRO A 54 6.643 -1.611 7.718 1.00 0.00 N ATOM 798 CA PRO A 54 5.696 -1.861 8.808 1.00 0.00 C ATOM 799 C PRO A 54 5.408 -3.347 8.996 1.00 0.00 C ATOM 800 O PRO A 54 4.497 -3.725 9.733 1.00 0.00 O ATOM 801 CB PRO A 54 4.432 -1.125 8.356 1.00 0.00 C ATOM 802 CG PRO A 54 4.533 -1.075 6.871 1.00 0.00 C ATOM 803 CD PRO A 54 6.000 -0.968 6.559 1.00 0.00 C ATOM 0 HA PRO A 54 6.082 -1.522 9.769 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.532 -1.652 8.674 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.383 -0.123 8.783 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.102 -1.969 6.420 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.986 -0.221 6.471 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.251 -1.475 5.628 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.313 0.070 6.451 1.00 0.00 H new ATOM 811 N LYS A 55 6.189 -4.186 8.325 1.00 0.00 N ATOM 812 CA LYS A 55 6.020 -5.631 8.419 1.00 0.00 C ATOM 813 C LYS A 55 7.307 -6.300 8.892 1.00 0.00 C ATOM 814 O LYS A 55 7.383 -6.794 10.018 1.00 0.00 O ATOM 815 CB LYS A 55 5.604 -6.206 7.063 1.00 0.00 C ATOM 816 CG LYS A 55 5.047 -7.616 7.145 1.00 0.00 C ATOM 817 CD LYS A 55 3.624 -7.624 7.679 1.00 0.00 C ATOM 818 CE LYS A 55 2.609 -7.418 6.564 1.00 0.00 C ATOM 819 NZ LYS A 55 2.362 -5.974 6.299 1.00 0.00 N ATOM 0 H LYS A 55 6.946 -3.890 7.709 1.00 0.00 H new ATOM 0 HA LYS A 55 5.236 -5.833 9.149 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.854 -5.554 6.616 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.467 -6.203 6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.068 -8.074 6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.682 -8.222 7.791 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.428 -8.572 8.181 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.510 -6.838 8.426 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.967 -7.898 5.653 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.671 -7.904 6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.412 -5.853 5.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.429 -5.441 7.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.072 -5.618 5.628 1.00 0.00 H new ATOM 833 N CYS A 56 8.315 -6.311 8.028 1.00 0.00 N ATOM 834 CA CYS A 56 9.599 -6.918 8.357 1.00 0.00 C ATOM 835 C CYS A 56 10.530 -5.901 9.011 1.00 0.00 C ATOM 836 O CYS A 56 11.557 -6.262 9.584 1.00 0.00 O ATOM 837 CB CYS A 56 10.254 -7.491 7.099 1.00 0.00 C ATOM 838 SG CYS A 56 10.326 -6.325 5.702 1.00 0.00 S ATOM 0 H CYS A 56 8.268 -5.906 7.093 1.00 0.00 H new ATOM 0 HA CYS A 56 9.419 -7.727 9.065 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.267 -7.812 7.343 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.704 -8.380 6.789 1.00 0.00 H new ATOM 0 HG CYS A 56 9.449 -6.667 4.806 1.00 0.00 H new ATOM 843 N ASN A 57 10.162 -4.627 8.919 1.00 0.00 N ATOM 844 CA ASN A 57 10.964 -3.556 9.501 1.00 0.00 C ATOM 845 C ASN A 57 12.341 -3.490 8.846 1.00 0.00 C ATOM 846 O ASN A 57 13.365 -3.517 9.528 1.00 0.00 O ATOM 847 CB ASN A 57 11.114 -3.765 11.009 1.00 0.00 C ATOM 848 CG ASN A 57 9.850 -3.416 11.770 1.00 0.00 C ATOM 849 OD1 ASN A 57 9.282 -4.255 12.470 1.00 0.00 O ATOM 850 ND2 ASN A 57 9.402 -2.173 11.635 1.00 0.00 N ATOM 0 H ASN A 57 9.314 -4.311 8.448 1.00 0.00 H new ATOM 0 HA ASN A 57 10.450 -2.612 9.321 1.00 0.00 H new ATOM 0 HB2 ASN A 57 11.377 -4.805 11.204 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.937 -3.153 11.378 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.555 -1.880 12.122 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.905 -1.511 11.044 1.00 0.00 H new ATOM 857 N ILE A 58 12.355 -3.404 7.520 1.00 0.00 N ATOM 858 CA ILE A 58 13.605 -3.332 6.774 1.00 0.00 C ATOM 859 C ILE A 58 13.833 -1.931 6.216 1.00 0.00 C ATOM 860 O ILE A 58 12.932 -1.331 5.629 1.00 0.00 O ATOM 861 CB ILE A 58 13.627 -4.345 5.613 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.502 -4.041 4.622 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.501 -5.764 6.147 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.472 -4.979 3.436 1.00 0.00 C ATOM 0 H ILE A 58 11.516 -3.383 6.941 1.00 0.00 H new ATOM 0 HA ILE A 58 14.404 -3.576 7.474 1.00 0.00 H new ATOM 0 HB ILE A 58 14.580 -4.257 5.091 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.546 -4.096 5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.612 -3.018 4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.518 -6.469 5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.333 -5.975 6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.561 -5.866 6.690 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.649 -4.704 2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.414 -4.908 2.892 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.331 -6.002 3.785 1.00 0.00 H new ATOM 876 N VAL A 59 15.043 -1.416 6.401 1.00 0.00 N ATOM 877 CA VAL A 59 15.391 -0.086 5.914 1.00 0.00 C ATOM 878 C VAL A 59 15.165 0.024 4.410 1.00 0.00 C ATOM 879 O VAL A 59 16.053 -0.283 3.614 1.00 0.00 O ATOM 880 CB VAL A 59 16.859 0.261 6.229 1.00 0.00 C ATOM 881 CG1 VAL A 59 17.205 1.645 5.702 1.00 0.00 C ATOM 882 CG2 VAL A 59 17.118 0.170 7.725 1.00 0.00 C ATOM 0 H VAL A 59 15.800 -1.899 6.885 1.00 0.00 H new ATOM 0 HA VAL A 59 14.740 0.621 6.429 1.00 0.00 H new ATOM 0 HB VAL A 59 17.502 -0.463 5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 59 18.245 1.873 5.934 1.00 0.00 H new ATOM 0 HG12 VAL A 59 17.060 1.670 4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 59 16.558 2.386 6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 59 18.159 0.418 7.930 1.00 0.00 H new ATOM 0 HG22 VAL A 59 16.468 0.870 8.250 1.00 0.00 H new ATOM 0 HG23 VAL A 59 16.912 -0.844 8.069 1.00 0.00 H new ATOM 892 N VAL A 60 13.971 0.465 4.028 1.00 0.00 N ATOM 893 CA VAL A 60 13.628 0.619 2.619 1.00 0.00 C ATOM 894 C VAL A 60 14.102 1.964 2.081 1.00 0.00 C ATOM 895 O VAL A 60 13.466 2.994 2.308 1.00 0.00 O ATOM 896 CB VAL A 60 12.110 0.494 2.394 1.00 0.00 C ATOM 897 CG1 VAL A 60 11.760 0.778 0.941 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.621 -0.886 2.809 1.00 0.00 C ATOM 0 H VAL A 60 13.225 0.722 4.674 1.00 0.00 H new ATOM 0 HA VAL A 60 14.135 -0.182 2.081 1.00 0.00 H new ATOM 0 HB VAL A 60 11.606 1.234 3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 60 10.683 0.685 0.801 1.00 0.00 H new ATOM 0 HG12 VAL A 60 12.073 1.789 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 60 12.273 0.063 0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.546 -0.956 2.643 1.00 0.00 H new ATOM 0 HG22 VAL A 60 12.130 -1.646 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.836 -1.046 3.866 1.00 0.00 H new