USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=19 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 34 CYS SG : rot -140:sc= -2.54! USER MOD Set 1.2: A 36 HIS : no HE2:sc= -4.84! K(o=-8!,f=-11) USER MOD Set 1.3: A 53 CYS SG : rot 167:sc= -0.128 USER MOD Set 1.4: A 56 CYS SG : rot -115:sc= -0.537 USER MOD Set 2.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 129:sc= 1.23 USER MOD Set 3.2: A 21 CYS SG : rot -61:sc= 0.567 USER MOD Set 3.3: A 39 CYS SG : rot 156:sc= -5.61! USER MOD Set 3.4: A 42 CYS SG : rot 134:sc= -0.34 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 2: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= -5.19! K(o=-5.2!,f=-2.9) 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 X(o=0,f=-0.077) USER MOD Single : A 55 LYS NZ :NH3+ 157:sc= -0.0676 (180deg=-0.346) USER MOD Single : A 57 ASN : amide:sc= -0.719 K(o=-0.72,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.971 -7.890 4.127 1.00 0.00 N ATOM 213 CA LEU A 17 -6.971 -6.968 5.257 1.00 0.00 C ATOM 214 C LEU A 17 -5.616 -6.282 5.400 1.00 0.00 C ATOM 215 O LEU A 17 -4.672 -6.591 4.673 1.00 0.00 O ATOM 216 CB LEU A 17 -7.317 -7.713 6.548 1.00 0.00 C ATOM 217 CG LEU A 17 -8.678 -8.408 6.578 1.00 0.00 C ATOM 218 CD1 LEU A 17 -8.833 -9.225 7.851 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.801 -7.388 6.457 1.00 0.00 C ATOM 0 HA LEU A 17 -7.726 -6.204 5.071 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.545 -8.461 6.730 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.275 -7.004 7.375 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.736 -9.086 5.726 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.808 -9.712 7.854 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.049 -9.981 7.896 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.753 -8.568 8.717 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.762 -7.901 6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.745 -6.685 7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.701 -6.847 5.516 1.00 0.00 H new ATOM 231 N CYS A 18 -5.527 -5.350 6.343 1.00 0.00 N ATOM 232 CA CYS A 18 -4.288 -4.620 6.583 1.00 0.00 C ATOM 233 C CYS A 18 -3.700 -4.982 7.944 1.00 0.00 C ATOM 234 O CYS A 18 -4.357 -5.618 8.767 1.00 0.00 O ATOM 235 CB CYS A 18 -4.537 -3.113 6.507 1.00 0.00 C ATOM 236 SG CYS A 18 -3.020 -2.116 6.356 1.00 0.00 S ATOM 0 H CYS A 18 -6.299 -5.082 6.954 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.573 -4.902 5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.182 -2.905 5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.078 -2.799 7.400 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.141 -1.290 5.360 1.00 0.00 H new ATOM 241 N SER A 19 -2.456 -4.571 8.173 1.00 0.00 N ATOM 242 CA SER A 19 -1.777 -4.854 9.431 1.00 0.00 C ATOM 243 C SER A 19 -1.632 -3.587 10.268 1.00 0.00 C ATOM 244 O SER A 19 -1.507 -3.648 11.491 1.00 0.00 O ATOM 245 CB SER A 19 -0.399 -5.464 9.166 1.00 0.00 C ATOM 246 OG SER A 19 -0.514 -6.745 8.571 1.00 0.00 O ATOM 0 H SER A 19 -1.899 -4.041 7.503 1.00 0.00 H new ATOM 0 HA SER A 19 -2.382 -5.569 9.988 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.174 -4.806 8.512 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.153 -5.543 10.102 1.00 0.00 H new ATOM 0 HG SER A 19 0.380 -7.112 8.410 1.00 0.00 H new ATOM 252 N ILE A 20 -1.650 -2.439 9.599 1.00 0.00 N ATOM 253 CA ILE A 20 -1.523 -1.156 10.279 1.00 0.00 C ATOM 254 C ILE A 20 -2.889 -0.604 10.672 1.00 0.00 C ATOM 255 O ILE A 20 -3.129 -0.283 11.836 1.00 0.00 O ATOM 256 CB ILE A 20 -0.797 -0.122 9.399 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.630 -0.585 9.101 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.786 1.239 10.081 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.247 0.093 7.898 1.00 0.00 C ATOM 0 H ILE A 20 -1.751 -2.371 8.586 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.933 -1.333 11.179 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.334 -0.030 8.455 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.254 -0.396 9.974 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.627 -1.663 8.939 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.269 1.960 9.447 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.811 1.571 10.247 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.270 1.162 11.038 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.258 -0.284 7.747 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.645 -0.117 7.014 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.282 1.169 8.065 1.00 0.00 H new ATOM 271 N CYS A 21 -3.781 -0.497 9.694 1.00 0.00 N ATOM 272 CA CYS A 21 -5.125 0.015 9.936 1.00 0.00 C ATOM 273 C CYS A 21 -6.126 -1.129 10.075 1.00 0.00 C ATOM 274 O CYS A 21 -7.254 -0.930 10.527 1.00 0.00 O ATOM 275 CB CYS A 21 -5.551 0.945 8.799 1.00 0.00 C ATOM 276 SG CYS A 21 -5.936 0.085 7.239 1.00 0.00 S ATOM 0 H CYS A 21 -3.598 -0.758 8.725 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.110 0.577 10.870 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.427 1.510 9.116 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.755 1.667 8.617 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.881 -0.549 6.821 1.00 0.00 H new ATOM 281 N LYS A 22 -5.705 -2.327 9.684 1.00 0.00 N ATOM 282 CA LYS A 22 -6.562 -3.504 9.766 1.00 0.00 C ATOM 283 C LYS A 22 -7.869 -3.278 9.014 1.00 0.00 C ATOM 284 O LYS A 22 -8.942 -3.652 9.486 1.00 0.00 O ATOM 285 CB LYS A 22 -6.855 -3.846 11.229 1.00 0.00 C ATOM 286 CG LYS A 22 -5.634 -4.313 12.001 1.00 0.00 C ATOM 287 CD LYS A 22 -5.440 -5.816 11.881 1.00 0.00 C ATOM 288 CE LYS A 22 -4.023 -6.226 12.251 1.00 0.00 C ATOM 289 NZ LYS A 22 -3.893 -6.524 13.704 1.00 0.00 N ATOM 0 H LYS A 22 -4.775 -2.509 9.307 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.036 -4.339 9.303 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.272 -2.968 11.722 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.617 -4.624 11.266 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.748 -3.800 11.627 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.741 -4.042 13.051 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.150 -6.329 12.531 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.657 -6.132 10.860 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.737 -7.105 11.673 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.332 -5.428 11.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.913 -6.799 13.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.142 -5.678 14.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.534 -7.303 13.957 1.00 0.00 H new ATOM 303 N GLY A 23 -7.772 -2.664 7.838 1.00 0.00 N ATOM 304 CA GLY A 23 -8.954 -2.401 7.039 1.00 0.00 C ATOM 305 C GLY A 23 -8.722 -2.647 5.561 1.00 0.00 C ATOM 306 O GLY A 23 -7.589 -2.582 5.085 1.00 0.00 O ATOM 0 H GLY A 23 -6.896 -2.344 7.425 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.771 -3.034 7.386 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.266 -1.367 7.187 1.00 0.00 H new ATOM 310 N TYR A 24 -9.797 -2.933 4.835 1.00 0.00 N ATOM 311 CA TYR A 24 -9.704 -3.194 3.403 1.00 0.00 C ATOM 312 C TYR A 24 -8.700 -2.254 2.742 1.00 0.00 C ATOM 313 O TYR A 24 -8.621 -1.073 3.081 1.00 0.00 O ATOM 314 CB TYR A 24 -11.076 -3.037 2.745 1.00 0.00 C ATOM 315 CG TYR A 24 -11.984 -4.230 2.946 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.546 -5.517 2.661 1.00 0.00 C ATOM 317 CD2 TYR A 24 -13.279 -4.069 3.423 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.372 -6.609 2.843 1.00 0.00 C ATOM 319 CE2 TYR A 24 -14.112 -5.155 3.609 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.654 -6.423 3.317 1.00 0.00 C ATOM 321 OH TYR A 24 -14.480 -7.509 3.500 1.00 0.00 O ATOM 0 H TYR A 24 -10.742 -2.990 5.214 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.358 -4.219 3.268 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.563 -2.149 3.147 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.940 -2.870 1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.542 -5.666 2.291 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.641 -3.077 3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.016 -7.603 2.615 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.116 -5.012 3.981 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.348 -7.206 3.840 1.00 0.00 H new ATOM 331 N LEU A 25 -7.935 -2.788 1.796 1.00 0.00 N ATOM 332 CA LEU A 25 -6.936 -1.998 1.084 1.00 0.00 C ATOM 333 C LEU A 25 -7.584 -1.159 -0.012 1.00 0.00 C ATOM 334 O LEU A 25 -8.753 -1.354 -0.346 1.00 0.00 O ATOM 335 CB LEU A 25 -5.870 -2.914 0.479 1.00 0.00 C ATOM 336 CG LEU A 25 -5.208 -3.900 1.441 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.704 -5.123 0.690 1.00 0.00 C ATOM 338 CD2 LEU A 25 -4.069 -3.228 2.193 1.00 0.00 C ATOM 0 H LEU A 25 -7.987 -3.764 1.504 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.464 -1.324 1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.325 -3.480 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.092 -2.291 0.037 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.954 -4.226 2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.236 -5.813 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.541 -5.618 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.973 -4.815 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.609 -3.945 2.873 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.323 -2.873 1.482 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.457 -2.384 2.763 1.00 0.00 H new ATOM 350 N ILE A 26 -6.817 -0.229 -0.569 1.00 0.00 N ATOM 351 CA ILE A 26 -7.316 0.637 -1.631 1.00 0.00 C ATOM 352 C ILE A 26 -6.415 0.576 -2.859 1.00 0.00 C ATOM 353 O ILE A 26 -6.861 0.226 -3.952 1.00 0.00 O ATOM 354 CB ILE A 26 -7.424 2.100 -1.160 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.400 2.210 0.013 1.00 0.00 C ATOM 356 CG2 ILE A 26 -7.864 2.994 -2.308 1.00 0.00 C ATOM 357 CD1 ILE A 26 -7.759 1.953 1.359 1.00 0.00 C ATOM 0 H ILE A 26 -5.848 -0.055 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.309 0.274 -1.894 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.442 2.432 -0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.842 3.206 0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.214 1.500 -0.134 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.936 4.024 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.135 2.934 -3.116 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.837 2.666 -2.673 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.510 2.048 2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.341 0.947 1.377 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.964 2.679 1.528 1.00 0.00 H new ATOM 369 N ASP A 27 -5.145 0.917 -2.672 1.00 0.00 N ATOM 370 CA ASP A 27 -4.179 0.898 -3.765 1.00 0.00 C ATOM 371 C ASP A 27 -3.474 -0.453 -3.844 1.00 0.00 C ATOM 372 O ASP A 27 -3.146 -0.930 -4.930 1.00 0.00 O ATOM 373 CB ASP A 27 -3.150 2.014 -3.584 1.00 0.00 C ATOM 374 CG ASP A 27 -2.399 2.323 -4.864 1.00 0.00 C ATOM 375 OD1 ASP A 27 -1.486 1.548 -5.219 1.00 0.00 O ATOM 376 OD2 ASP A 27 -2.725 3.339 -5.512 1.00 0.00 O ATOM 0 H ASP A 27 -4.760 1.210 -1.774 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.720 1.061 -4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.654 2.915 -3.235 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.439 1.726 -2.810 1.00 0.00 H new ATOM 381 N ALA A 28 -3.244 -1.063 -2.686 1.00 0.00 N ATOM 382 CA ALA A 28 -2.579 -2.359 -2.624 1.00 0.00 C ATOM 383 C ALA A 28 -1.103 -2.237 -2.987 1.00 0.00 C ATOM 384 O ALA A 28 -0.612 -2.932 -3.876 1.00 0.00 O ATOM 385 CB ALA A 28 -3.271 -3.352 -3.547 1.00 0.00 C ATOM 0 H ALA A 28 -3.508 -0.681 -1.778 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.645 -2.725 -1.599 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.764 -4.315 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.310 -3.470 -3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.235 -2.982 -4.572 1.00 0.00 H new ATOM 391 N THR A 29 -0.400 -1.347 -2.293 1.00 0.00 N ATOM 392 CA THR A 29 1.020 -1.132 -2.543 1.00 0.00 C ATOM 393 C THR A 29 1.865 -2.215 -1.882 1.00 0.00 C ATOM 394 O THR A 29 1.941 -2.296 -0.655 1.00 0.00 O ATOM 395 CB THR A 29 1.478 0.246 -2.030 1.00 0.00 C ATOM 396 OG1 THR A 29 0.817 1.285 -2.759 1.00 0.00 O ATOM 397 CG2 THR A 29 2.985 0.401 -2.169 1.00 0.00 C ATOM 0 H THR A 29 -0.791 -0.764 -1.553 1.00 0.00 H new ATOM 0 HA THR A 29 1.161 -1.174 -3.623 1.00 0.00 H new ATOM 0 HB THR A 29 1.217 0.322 -0.975 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.201 0.887 -3.409 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.285 1.382 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.486 -0.374 -1.588 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.265 0.306 -3.218 1.00 0.00 H new ATOM 405 N THR A 30 2.500 -3.047 -2.702 1.00 0.00 N ATOM 406 CA THR A 30 3.339 -4.126 -2.197 1.00 0.00 C ATOM 407 C THR A 30 4.809 -3.872 -2.512 1.00 0.00 C ATOM 408 O THR A 30 5.139 -3.265 -3.531 1.00 0.00 O ATOM 409 CB THR A 30 2.925 -5.485 -2.791 1.00 0.00 C ATOM 410 OG1 THR A 30 1.541 -5.736 -2.522 1.00 0.00 O ATOM 411 CG2 THR A 30 3.772 -6.609 -2.212 1.00 0.00 C ATOM 0 H THR A 30 2.449 -2.994 -3.719 1.00 0.00 H new ATOM 0 HA THR A 30 3.201 -4.154 -1.116 1.00 0.00 H new ATOM 0 HB THR A 30 3.084 -5.450 -3.869 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.285 -6.601 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.461 -7.559 -2.646 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.822 -6.430 -2.444 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.640 -6.644 -1.131 1.00 0.00 H new ATOM 419 N ILE A 31 5.688 -4.342 -1.633 1.00 0.00 N ATOM 420 CA ILE A 31 7.123 -4.167 -1.820 1.00 0.00 C ATOM 421 C ILE A 31 7.705 -5.284 -2.679 1.00 0.00 C ATOM 422 O ILE A 31 7.120 -6.362 -2.796 1.00 0.00 O ATOM 423 CB ILE A 31 7.866 -4.131 -0.471 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.984 -3.494 0.605 1.00 0.00 C ATOM 425 CG2 ILE A 31 9.176 -3.370 -0.609 1.00 0.00 C ATOM 426 CD1 ILE A 31 7.584 -3.555 1.992 1.00 0.00 C ATOM 0 H ILE A 31 5.432 -4.847 -0.785 1.00 0.00 H new ATOM 0 HA ILE A 31 7.262 -3.212 -2.327 1.00 0.00 H new ATOM 0 HB ILE A 31 8.092 -5.154 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.800 -2.452 0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.016 -3.996 0.614 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.690 -3.353 0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.807 -3.863 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.971 -2.348 -0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.905 -3.085 2.703 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.742 -4.596 2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.538 -3.028 1.999 1.00 0.00 H new ATOM 438 N THR A 32 8.863 -5.021 -3.277 1.00 0.00 N ATOM 439 CA THR A 32 9.526 -6.004 -4.124 1.00 0.00 C ATOM 440 C THR A 32 10.615 -6.746 -3.358 1.00 0.00 C ATOM 441 O THR A 32 11.190 -7.712 -3.858 1.00 0.00 O ATOM 442 CB THR A 32 10.148 -5.344 -5.369 1.00 0.00 C ATOM 443 OG1 THR A 32 9.154 -4.591 -6.073 1.00 0.00 O ATOM 444 CG2 THR A 32 10.748 -6.391 -6.295 1.00 0.00 C ATOM 0 H THR A 32 9.361 -4.135 -3.190 1.00 0.00 H new ATOM 0 HA THR A 32 8.762 -6.714 -4.441 1.00 0.00 H new ATOM 0 HB THR A 32 10.943 -4.676 -5.039 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.558 -4.173 -6.862 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.181 -5.900 -7.167 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.525 -6.942 -5.766 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.968 -7.081 -6.617 1.00 0.00 H new ATOM 452 N GLU A 33 10.894 -6.287 -2.142 1.00 0.00 N ATOM 453 CA GLU A 33 11.915 -6.908 -1.307 1.00 0.00 C ATOM 454 C GLU A 33 11.315 -8.017 -0.448 1.00 0.00 C ATOM 455 O GLU A 33 11.529 -9.202 -0.706 1.00 0.00 O ATOM 456 CB GLU A 33 12.582 -5.860 -0.414 1.00 0.00 C ATOM 457 CG GLU A 33 13.824 -6.369 0.299 1.00 0.00 C ATOM 458 CD GLU A 33 14.816 -5.264 0.604 1.00 0.00 C ATOM 459 OE1 GLU A 33 14.796 -4.236 -0.105 1.00 0.00 O ATOM 460 OE2 GLU A 33 15.613 -5.428 1.551 1.00 0.00 O ATOM 0 H GLU A 33 10.427 -5.488 -1.714 1.00 0.00 H new ATOM 0 HA GLU A 33 12.667 -7.347 -1.963 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.851 -4.995 -1.021 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.862 -5.517 0.329 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.531 -6.855 1.229 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.308 -7.126 -0.318 1.00 0.00 H new ATOM 467 N CYS A 34 10.564 -7.624 0.575 1.00 0.00 N ATOM 468 CA CYS A 34 9.933 -8.583 1.474 1.00 0.00 C ATOM 469 C CYS A 34 8.596 -9.057 0.912 1.00 0.00 C ATOM 470 O CYS A 34 8.044 -10.064 1.359 1.00 0.00 O ATOM 471 CB CYS A 34 9.725 -7.958 2.855 1.00 0.00 C ATOM 472 SG CYS A 34 9.190 -6.217 2.811 1.00 0.00 S ATOM 0 H CYS A 34 10.377 -6.647 0.802 1.00 0.00 H new ATOM 0 HA CYS A 34 10.594 -9.445 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.982 -8.542 3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.656 -8.027 3.417 1.00 0.00 H new ATOM 0 HG CYS A 34 9.800 -5.552 3.747 1.00 0.00 H new ATOM 477 N LEU A 35 8.081 -8.326 -0.070 1.00 0.00 N ATOM 478 CA LEU A 35 6.808 -8.671 -0.695 1.00 0.00 C ATOM 479 C LEU A 35 5.668 -8.600 0.317 1.00 0.00 C ATOM 480 O LEU A 35 4.924 -9.564 0.497 1.00 0.00 O ATOM 481 CB LEU A 35 6.880 -10.073 -1.302 1.00 0.00 C ATOM 482 CG LEU A 35 7.421 -10.159 -2.730 1.00 0.00 C ATOM 483 CD1 LEU A 35 6.538 -9.370 -3.684 1.00 0.00 C ATOM 484 CD2 LEU A 35 8.856 -9.654 -2.787 1.00 0.00 C ATOM 0 H LEU A 35 8.525 -7.490 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 35 6.612 -7.948 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.505 -10.694 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.880 -10.506 -1.287 1.00 0.00 H new ATOM 0 HG LEU A 35 7.412 -11.204 -3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.939 -9.443 -4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.527 -9.776 -3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.515 -8.324 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.225 -9.722 -3.810 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.890 -8.616 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.482 -10.262 -2.134 1.00 0.00 H new ATOM 496 N HIS A 36 5.537 -7.452 0.973 1.00 0.00 N ATOM 497 CA HIS A 36 4.485 -7.254 1.964 1.00 0.00 C ATOM 498 C HIS A 36 3.458 -6.240 1.471 1.00 0.00 C ATOM 499 O HIS A 36 3.814 -5.171 0.974 1.00 0.00 O ATOM 500 CB HIS A 36 5.087 -6.786 3.290 1.00 0.00 C ATOM 501 CG HIS A 36 5.809 -7.866 4.034 1.00 0.00 C ATOM 502 ND1 HIS A 36 7.025 -7.668 4.655 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.481 -9.160 4.258 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.413 -8.794 5.227 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.493 -9.715 5.001 1.00 0.00 N ATOM 0 H HIS A 36 6.146 -6.645 0.837 1.00 0.00 H new ATOM 0 HA HIS A 36 3.981 -8.208 2.119 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.778 -5.965 3.096 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.291 -6.391 3.921 1.00 0.00 H new ATOM 0 HD1 HIS A 36 7.543 -6.790 4.670 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.589 -9.663 3.916 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.327 -8.937 5.785 1.00 0.00 H new ATOM 513 N THR A 37 2.181 -6.582 1.612 1.00 0.00 N ATOM 514 CA THR A 37 1.102 -5.703 1.180 1.00 0.00 C ATOM 515 C THR A 37 0.780 -4.662 2.246 1.00 0.00 C ATOM 516 O THR A 37 0.656 -4.987 3.427 1.00 0.00 O ATOM 517 CB THR A 37 -0.176 -6.499 0.854 1.00 0.00 C ATOM 518 OG1 THR A 37 0.127 -7.558 -0.061 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.240 -5.593 0.255 1.00 0.00 C ATOM 0 H THR A 37 1.869 -7.462 2.022 1.00 0.00 H new ATOM 0 HA THR A 37 1.448 -5.200 0.277 1.00 0.00 H new ATOM 0 HB THR A 37 -0.562 -6.921 1.782 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.690 -8.060 -0.262 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.133 -6.178 0.033 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.489 -4.805 0.966 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.862 -5.146 -0.664 1.00 0.00 H new ATOM 527 N PHE A 38 0.646 -3.410 1.823 1.00 0.00 N ATOM 528 CA PHE A 38 0.339 -2.320 2.742 1.00 0.00 C ATOM 529 C PHE A 38 -0.394 -1.192 2.023 1.00 0.00 C ATOM 530 O PHE A 38 0.076 -0.679 1.006 1.00 0.00 O ATOM 531 CB PHE A 38 1.622 -1.785 3.380 1.00 0.00 C ATOM 532 CG PHE A 38 2.232 -2.725 4.379 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.597 -2.985 5.583 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.441 -3.350 4.115 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.157 -3.850 6.505 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.005 -4.216 5.033 1.00 0.00 C ATOM 537 CZ PHE A 38 3.362 -4.467 6.229 1.00 0.00 C ATOM 0 H PHE A 38 0.745 -3.124 0.849 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.311 -2.711 3.525 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.350 -1.579 2.595 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.406 -0.836 3.871 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.654 -2.507 5.804 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.948 -3.158 3.181 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.653 -4.043 7.440 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.948 -4.696 4.815 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.800 -5.144 6.947 1.00 0.00 H new ATOM 547 N CYS A 39 -1.549 -0.809 2.557 1.00 0.00 N ATOM 548 CA CYS A 39 -2.349 0.257 1.967 1.00 0.00 C ATOM 549 C CYS A 39 -1.468 1.434 1.555 1.00 0.00 C ATOM 550 O CYS A 39 -0.462 1.727 2.201 1.00 0.00 O ATOM 551 CB CYS A 39 -3.418 0.728 2.956 1.00 0.00 C ATOM 552 SG CYS A 39 -4.279 -0.625 3.819 1.00 0.00 S ATOM 0 H CYS A 39 -1.952 -1.222 3.398 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.837 -0.139 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.952 1.378 3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.153 1.329 2.421 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.761 -0.185 4.943 1.00 0.00 H new ATOM 557 N LYS A 40 -1.854 2.104 0.475 1.00 0.00 N ATOM 558 CA LYS A 40 -1.102 3.249 -0.024 1.00 0.00 C ATOM 559 C LYS A 40 -0.834 4.253 1.092 1.00 0.00 C ATOM 560 O LYS A 40 0.309 4.447 1.505 1.00 0.00 O ATOM 561 CB LYS A 40 -1.866 3.929 -1.163 1.00 0.00 C ATOM 562 CG LYS A 40 -0.974 4.388 -2.304 1.00 0.00 C ATOM 563 CD LYS A 40 -0.362 5.750 -2.021 1.00 0.00 C ATOM 564 CE LYS A 40 -0.140 6.538 -3.303 1.00 0.00 C ATOM 565 NZ LYS A 40 -1.382 7.225 -3.754 1.00 0.00 N ATOM 0 H LYS A 40 -2.684 1.874 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.145 2.887 -0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.613 3.237 -1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.405 4.789 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.181 3.658 -2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.555 4.433 -3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.016 6.313 -1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.588 5.623 -1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.646 7.276 -3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.208 5.865 -4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.189 7.751 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.125 6.519 -3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.701 7.886 -3.017 1.00 0.00 H new ATOM 579 N SER A 41 -1.896 4.888 1.579 1.00 0.00 N ATOM 580 CA SER A 41 -1.775 5.873 2.647 1.00 0.00 C ATOM 581 C SER A 41 -0.948 5.321 3.804 1.00 0.00 C ATOM 582 O SER A 41 -0.093 6.013 4.358 1.00 0.00 O ATOM 583 CB SER A 41 -3.160 6.288 3.147 1.00 0.00 C ATOM 584 OG SER A 41 -3.784 7.178 2.238 1.00 0.00 O ATOM 0 H SER A 41 -2.850 4.737 1.250 1.00 0.00 H new ATOM 0 HA SER A 41 -1.265 6.748 2.244 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.782 5.403 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.070 6.764 4.123 1.00 0.00 H new ATOM 0 HG SER A 41 -4.668 7.427 2.579 1.00 0.00 H new ATOM 590 N CYS A 42 -1.210 4.069 4.166 1.00 0.00 N ATOM 591 CA CYS A 42 -0.493 3.422 5.257 1.00 0.00 C ATOM 592 C CYS A 42 1.009 3.407 4.988 1.00 0.00 C ATOM 593 O CYS A 42 1.783 4.054 5.695 1.00 0.00 O ATOM 594 CB CYS A 42 -1.001 1.992 5.452 1.00 0.00 C ATOM 595 SG CYS A 42 -2.552 1.876 6.399 1.00 0.00 S ATOM 0 H CYS A 42 -1.915 3.483 3.719 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.676 3.993 6.167 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.150 1.534 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.232 1.411 5.962 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.371 1.069 5.793 1.00 0.00 H new ATOM 600 N ILE A 43 1.414 2.666 3.962 1.00 0.00 N ATOM 601 CA ILE A 43 2.822 2.569 3.599 1.00 0.00 C ATOM 602 C ILE A 43 3.449 3.952 3.454 1.00 0.00 C ATOM 603 O ILE A 43 4.636 4.138 3.723 1.00 0.00 O ATOM 604 CB ILE A 43 3.012 1.791 2.283 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.497 1.526 2.032 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.401 2.560 1.121 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.114 0.560 3.020 1.00 0.00 C ATOM 0 H ILE A 43 0.787 2.124 3.368 1.00 0.00 H new ATOM 0 HA ILE A 43 3.319 2.030 4.405 1.00 0.00 H new ATOM 0 HB ILE A 43 2.501 0.832 2.367 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.622 1.131 1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.039 2.471 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.543 1.998 0.198 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.335 2.702 1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.887 3.532 1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.168 0.419 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.021 0.962 4.029 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.598 -0.398 2.963 1.00 0.00 H new ATOM 619 N VAL A 44 2.643 4.919 3.029 1.00 0.00 N ATOM 620 CA VAL A 44 3.118 6.287 2.851 1.00 0.00 C ATOM 621 C VAL A 44 3.176 7.026 4.183 1.00 0.00 C ATOM 622 O VAL A 44 4.027 7.891 4.388 1.00 0.00 O ATOM 623 CB VAL A 44 2.216 7.072 1.880 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.648 8.528 1.810 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.238 6.433 0.499 1.00 0.00 C ATOM 0 H VAL A 44 1.658 4.781 2.801 1.00 0.00 H new ATOM 0 HA VAL A 44 4.122 6.222 2.431 1.00 0.00 H new ATOM 0 HB VAL A 44 1.193 7.039 2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.000 9.067 1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.576 8.977 2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.679 8.585 1.460 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.596 7.000 -0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.258 6.434 0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.877 5.407 0.567 1.00 0.00 H new ATOM 635 N ARG A 45 2.265 6.679 5.087 1.00 0.00 N ATOM 636 CA ARG A 45 2.211 7.310 6.400 1.00 0.00 C ATOM 637 C ARG A 45 3.303 6.759 7.312 1.00 0.00 C ATOM 638 O ARG A 45 3.863 7.484 8.136 1.00 0.00 O ATOM 639 CB ARG A 45 0.839 7.091 7.039 1.00 0.00 C ATOM 640 CG ARG A 45 0.480 8.135 8.084 1.00 0.00 C ATOM 641 CD ARG A 45 -0.995 8.076 8.447 1.00 0.00 C ATOM 642 NE ARG A 45 -1.331 9.001 9.526 1.00 0.00 N ATOM 643 CZ ARG A 45 -2.402 8.870 10.300 1.00 0.00 C ATOM 644 NH1 ARG A 45 -3.238 7.856 10.115 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.640 9.752 11.262 1.00 0.00 N ATOM 0 H ARG A 45 1.554 5.964 4.934 1.00 0.00 H new ATOM 0 HA ARG A 45 2.376 8.379 6.269 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.079 7.095 6.258 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.816 6.104 7.501 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.082 7.978 8.979 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.723 9.128 7.706 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.594 8.312 7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.254 7.060 8.746 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.709 9.791 9.694 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.058 7.175 9.377 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.060 7.757 10.711 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.000 10.532 11.408 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.463 9.650 11.855 1.00 0.00 H new ATOM 659 N HIS A 46 3.601 5.472 7.161 1.00 0.00 N ATOM 660 CA HIS A 46 4.625 4.824 7.971 1.00 0.00 C ATOM 661 C HIS A 46 6.021 5.229 7.508 1.00 0.00 C ATOM 662 O HIS A 46 6.954 5.309 8.309 1.00 0.00 O ATOM 663 CB HIS A 46 4.474 3.304 7.902 1.00 0.00 C ATOM 664 CG HIS A 46 5.398 2.568 8.823 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.141 2.396 10.167 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.581 1.955 8.587 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.128 1.712 10.718 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.015 1.431 9.780 1.00 0.00 N ATOM 0 H HIS A 46 3.147 4.858 6.485 1.00 0.00 H new ATOM 0 HA HIS A 46 4.495 5.148 9.003 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.445 3.038 8.144 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.656 2.975 6.879 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.090 1.890 7.637 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.198 1.430 11.758 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.881 0.910 9.919 1.00 0.00 H new ATOM 676 N PHE A 47 6.159 5.484 6.211 1.00 0.00 N ATOM 677 CA PHE A 47 7.441 5.880 5.641 1.00 0.00 C ATOM 678 C PHE A 47 7.785 7.317 6.021 1.00 0.00 C ATOM 679 O PHE A 47 8.950 7.714 6.002 1.00 0.00 O ATOM 680 CB PHE A 47 7.412 5.737 4.118 1.00 0.00 C ATOM 681 CG PHE A 47 7.825 4.375 3.636 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.939 3.746 4.168 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.099 3.725 2.652 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.322 2.493 3.727 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.476 2.472 2.207 1.00 0.00 C ATOM 686 CZ PHE A 47 8.590 1.855 2.745 1.00 0.00 C ATOM 0 H PHE A 47 5.398 5.423 5.535 1.00 0.00 H new ATOM 0 HA PHE A 47 8.209 5.222 6.047 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.405 5.950 3.760 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.072 6.485 3.678 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.515 4.240 4.936 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.228 4.203 2.228 1.00 0.00 H new ATOM 0 HE1 PHE A 47 10.193 2.014 4.150 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.901 1.975 1.440 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.887 0.876 2.398 1.00 0.00 H new ATOM 696 N TYR A 48 6.763 8.092 6.367 1.00 0.00 N ATOM 697 CA TYR A 48 6.956 9.486 6.749 1.00 0.00 C ATOM 698 C TYR A 48 7.629 9.589 8.114 1.00 0.00 C ATOM 699 O TYR A 48 8.451 10.475 8.348 1.00 0.00 O ATOM 700 CB TYR A 48 5.614 10.220 6.773 1.00 0.00 C ATOM 701 CG TYR A 48 5.255 10.870 5.456 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.191 11.615 4.749 1.00 0.00 C ATOM 703 CD2 TYR A 48 3.981 10.740 4.919 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.868 12.212 3.546 1.00 0.00 C ATOM 705 CE2 TYR A 48 3.649 11.332 3.715 1.00 0.00 C ATOM 706 CZ TYR A 48 4.596 12.067 3.033 1.00 0.00 C ATOM 707 OH TYR A 48 4.270 12.659 1.834 1.00 0.00 O ATOM 0 H TYR A 48 5.793 7.779 6.391 1.00 0.00 H new ATOM 0 HA TYR A 48 7.605 9.953 6.008 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.829 9.515 7.046 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.641 10.984 7.550 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.188 11.729 5.147 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.237 10.166 5.451 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.607 12.789 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.654 11.220 3.311 1.00 0.00 H new ATOM 0 HH TYR A 48 3.336 12.459 1.614 1.00 0.00 H new ATOM 717 N TYR A 49 7.275 8.675 9.011 1.00 0.00 N ATOM 718 CA TYR A 49 7.843 8.662 10.354 1.00 0.00 C ATOM 719 C TYR A 49 9.015 7.689 10.440 1.00 0.00 C ATOM 720 O TYR A 49 10.044 7.991 11.046 1.00 0.00 O ATOM 721 CB TYR A 49 6.773 8.282 11.379 1.00 0.00 C ATOM 722 CG TYR A 49 5.583 9.214 11.386 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.651 10.456 12.005 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.390 8.854 10.771 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.566 11.310 12.015 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.300 9.702 10.774 1.00 0.00 C ATOM 727 CZ TYR A 49 3.393 10.929 11.398 1.00 0.00 C ATOM 728 OH TYR A 49 2.310 11.778 11.404 1.00 0.00 O ATOM 0 H TYR A 49 6.598 7.934 8.832 1.00 0.00 H new ATOM 0 HA TYR A 49 8.210 9.664 10.576 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.429 7.268 11.174 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.221 8.271 12.373 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.569 10.759 12.487 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.314 7.894 10.282 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.636 12.271 12.503 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.380 9.406 10.291 1.00 0.00 H new ATOM 0 HH TYR A 49 1.564 11.360 10.926 1.00 0.00 H new ATOM 738 N SER A 50 8.851 6.520 9.830 1.00 0.00 N ATOM 739 CA SER A 50 9.894 5.500 9.840 1.00 0.00 C ATOM 740 C SER A 50 10.222 5.045 8.421 1.00 0.00 C ATOM 741 O SER A 50 9.380 4.470 7.732 1.00 0.00 O ATOM 742 CB SER A 50 9.455 4.301 10.684 1.00 0.00 C ATOM 743 OG SER A 50 9.838 4.465 12.039 1.00 0.00 O ATOM 0 H SER A 50 8.007 6.255 9.323 1.00 0.00 H new ATOM 0 HA SER A 50 10.791 5.936 10.279 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.373 4.183 10.620 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.899 3.389 10.285 1.00 0.00 H new ATOM 0 HG SER A 50 9.545 3.687 12.558 1.00 0.00 H new ATOM 749 N ASN A 51 11.452 5.307 7.992 1.00 0.00 N ATOM 750 CA ASN A 51 11.893 4.926 6.655 1.00 0.00 C ATOM 751 C ASN A 51 12.203 3.433 6.590 1.00 0.00 C ATOM 752 O ASN A 51 13.232 3.026 6.050 1.00 0.00 O ATOM 753 CB ASN A 51 13.129 5.733 6.253 1.00 0.00 C ATOM 754 CG ASN A 51 13.213 5.954 4.755 1.00 0.00 C ATOM 755 OD1 ASN A 51 12.310 6.531 4.149 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.301 5.492 4.150 1.00 0.00 N ATOM 0 H ASN A 51 12.161 5.782 8.551 1.00 0.00 H new ATOM 0 HA ASN A 51 11.084 5.142 5.957 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.110 6.698 6.759 1.00 0.00 H new ATOM 0 HB3 ASN A 51 14.025 5.213 6.592 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.413 5.609 3.143 1.00 0.00 H new ATOM 0 HD22 ASN A 51 15.024 5.020 4.692 1.00 0.00 H new ATOM 763 N ARG A 52 11.307 2.623 7.144 1.00 0.00 N ATOM 764 CA ARG A 52 11.485 1.176 7.149 1.00 0.00 C ATOM 765 C ARG A 52 10.138 0.462 7.091 1.00 0.00 C ATOM 766 O ARG A 52 9.088 1.077 7.282 1.00 0.00 O ATOM 767 CB ARG A 52 12.251 0.740 8.399 1.00 0.00 C ATOM 768 CG ARG A 52 13.687 1.239 8.439 1.00 0.00 C ATOM 769 CD ARG A 52 14.461 0.617 9.590 1.00 0.00 C ATOM 770 NE ARG A 52 15.904 0.666 9.369 1.00 0.00 N ATOM 771 CZ ARG A 52 16.764 -0.169 9.942 1.00 0.00 C ATOM 772 NH1 ARG A 52 16.328 -1.112 10.766 1.00 0.00 N ATOM 773 NH2 ARG A 52 18.062 -0.061 9.691 1.00 0.00 N ATOM 0 H ARG A 52 10.450 2.944 7.595 1.00 0.00 H new ATOM 0 HA ARG A 52 12.060 0.903 6.264 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.725 1.102 9.282 1.00 0.00 H new ATOM 0 HB3 ARG A 52 12.252 -0.349 8.453 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.182 1.003 7.497 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.693 2.324 8.539 1.00 0.00 H new ATOM 0 HD2 ARG A 52 14.218 1.140 10.515 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.149 -0.419 9.719 1.00 0.00 H new ATOM 0 HE ARG A 52 16.272 1.380 8.740 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.330 -1.197 10.961 1.00 0.00 H new ATOM 0 HH12 ARG A 52 16.990 -1.752 11.205 1.00 0.00 H new ATOM 0 HH21 ARG A 52 18.400 0.663 9.058 1.00 0.00 H new ATOM 0 HH22 ARG A 52 18.722 -0.702 10.131 1.00 0.00 H new ATOM 787 N CYS A 53 10.175 -0.839 6.824 1.00 0.00 N ATOM 788 CA CYS A 53 8.958 -1.637 6.739 1.00 0.00 C ATOM 789 C CYS A 53 8.454 -2.011 8.130 1.00 0.00 C ATOM 790 O CYS A 53 9.188 -2.545 8.961 1.00 0.00 O ATOM 791 CB CYS A 53 9.210 -2.904 5.919 1.00 0.00 C ATOM 792 SG CYS A 53 7.694 -3.778 5.414 1.00 0.00 S ATOM 0 H CYS A 53 11.035 -1.363 6.663 1.00 0.00 H new ATOM 0 HA CYS A 53 8.194 -1.037 6.244 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.778 -2.639 5.027 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.831 -3.584 6.502 1.00 0.00 H new ATOM 0 HG CYS A 53 7.986 -4.669 4.513 1.00 0.00 H new ATOM 797 N PRO A 54 7.170 -1.723 8.391 1.00 0.00 N ATOM 798 CA PRO A 54 6.538 -2.021 9.680 1.00 0.00 C ATOM 799 C PRO A 54 6.350 -3.517 9.902 1.00 0.00 C ATOM 800 O PRO A 54 5.711 -3.937 10.867 1.00 0.00 O ATOM 801 CB PRO A 54 5.181 -1.320 9.580 1.00 0.00 C ATOM 802 CG PRO A 54 4.900 -1.245 8.119 1.00 0.00 C ATOM 803 CD PRO A 54 6.236 -1.086 7.448 1.00 0.00 C ATOM 0 HA PRO A 54 7.146 -1.684 10.519 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.406 -1.880 10.104 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.214 -0.327 10.028 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.394 -2.146 7.772 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.246 -0.404 7.890 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.256 -1.572 6.473 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.482 -0.037 7.286 1.00 0.00 H new ATOM 811 N LYS A 55 6.910 -4.319 9.002 1.00 0.00 N ATOM 812 CA LYS A 55 6.806 -5.770 9.099 1.00 0.00 C ATOM 813 C LYS A 55 8.170 -6.397 9.370 1.00 0.00 C ATOM 814 O LYS A 55 8.430 -6.893 10.466 1.00 0.00 O ATOM 815 CB LYS A 55 6.213 -6.347 7.812 1.00 0.00 C ATOM 816 CG LYS A 55 5.215 -7.466 8.049 1.00 0.00 C ATOM 817 CD LYS A 55 5.893 -8.826 8.056 1.00 0.00 C ATOM 818 CE LYS A 55 6.247 -9.265 9.469 1.00 0.00 C ATOM 819 NZ LYS A 55 5.033 -9.554 10.281 1.00 0.00 N ATOM 0 H LYS A 55 7.441 -3.988 8.197 1.00 0.00 H new ATOM 0 HA LYS A 55 6.146 -6.007 9.933 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.723 -5.547 7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.022 -6.721 7.185 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.707 -7.307 9.000 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.451 -7.444 7.272 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.234 -9.564 7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.797 -8.786 7.449 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.875 -10.155 9.426 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.832 -8.485 9.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.281 -10.197 11.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.657 -8.666 10.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.312 -10.001 9.680 1.00 0.00 H new ATOM 833 N CYS A 56 9.038 -6.369 8.364 1.00 0.00 N ATOM 834 CA CYS A 56 10.376 -6.934 8.493 1.00 0.00 C ATOM 835 C CYS A 56 11.339 -5.917 9.099 1.00 0.00 C ATOM 836 O CYS A 56 12.350 -6.284 9.696 1.00 0.00 O ATOM 837 CB CYS A 56 10.893 -7.391 7.127 1.00 0.00 C ATOM 838 SG CYS A 56 10.597 -6.198 5.782 1.00 0.00 S ATOM 0 H CYS A 56 8.839 -5.961 7.451 1.00 0.00 H new ATOM 0 HA CYS A 56 10.318 -7.795 9.159 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.964 -7.581 7.201 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.419 -8.338 6.869 1.00 0.00 H new ATOM 0 HG CYS A 56 9.776 -6.715 4.916 1.00 0.00 H new ATOM 843 N ASN A 57 11.017 -4.637 8.940 1.00 0.00 N ATOM 844 CA ASN A 57 11.853 -3.567 9.471 1.00 0.00 C ATOM 845 C ASN A 57 13.134 -3.421 8.655 1.00 0.00 C ATOM 846 O ASN A 57 14.237 -3.474 9.198 1.00 0.00 O ATOM 847 CB ASN A 57 12.197 -3.840 10.937 1.00 0.00 C ATOM 848 CG ASN A 57 12.481 -2.567 11.710 1.00 0.00 C ATOM 849 OD1 ASN A 57 13.313 -1.754 11.306 1.00 0.00 O ATOM 850 ND2 ASN A 57 11.790 -2.389 12.830 1.00 0.00 N ATOM 0 H ASN A 57 10.183 -4.316 8.448 1.00 0.00 H new ATOM 0 HA ASN A 57 11.292 -2.635 9.404 1.00 0.00 H new ATOM 0 HB2 ASN A 57 11.370 -4.372 11.409 1.00 0.00 H new ATOM 0 HB3 ASN A 57 13.067 -4.495 10.988 1.00 0.00 H new ATOM 0 HD21 ASN A 57 11.939 -1.552 13.394 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.110 -3.089 13.127 1.00 0.00 H new ATOM 857 N ILE A 58 12.978 -3.237 7.348 1.00 0.00 N ATOM 858 CA ILE A 58 14.122 -3.082 6.458 1.00 0.00 C ATOM 859 C ILE A 58 14.086 -1.733 5.747 1.00 0.00 C ATOM 860 O ILE A 58 13.016 -1.211 5.436 1.00 0.00 O ATOM 861 CB ILE A 58 14.170 -4.204 5.403 1.00 0.00 C ATOM 862 CG1 ILE A 58 13.003 -4.063 4.423 1.00 0.00 C ATOM 863 CG2 ILE A 58 14.141 -5.567 6.078 1.00 0.00 C ATOM 864 CD1 ILE A 58 13.078 -5.020 3.254 1.00 0.00 C ATOM 0 H ILE A 58 12.072 -3.192 6.883 1.00 0.00 H new ATOM 0 HA ILE A 58 15.016 -3.139 7.079 1.00 0.00 H new ATOM 0 HB ILE A 58 15.102 -4.117 4.844 1.00 0.00 H new ATOM 0 HG12 ILE A 58 12.068 -4.228 4.958 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.978 -3.041 4.045 1.00 0.00 H new ATOM 0 HG21 ILE A 58 14.175 -6.349 5.320 1.00 0.00 H new ATOM 0 HG22 ILE A 58 15.002 -5.664 6.739 1.00 0.00 H new ATOM 0 HG23 ILE A 58 13.224 -5.666 6.660 1.00 0.00 H new ATOM 0 HD11 ILE A 58 12.220 -4.864 2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.997 -4.841 2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 58 13.072 -6.046 3.623 1.00 0.00 H new ATOM 876 N VAL A 59 15.265 -1.174 5.492 1.00 0.00 N ATOM 877 CA VAL A 59 15.370 0.113 4.816 1.00 0.00 C ATOM 878 C VAL A 59 14.795 0.042 3.406 1.00 0.00 C ATOM 879 O VAL A 59 15.372 -0.588 2.519 1.00 0.00 O ATOM 880 CB VAL A 59 16.833 0.589 4.738 1.00 0.00 C ATOM 881 CG1 VAL A 59 16.925 1.913 3.994 1.00 0.00 C ATOM 882 CG2 VAL A 59 17.428 0.709 6.133 1.00 0.00 C ATOM 0 H VAL A 59 16.160 -1.593 5.744 1.00 0.00 H new ATOM 0 HA VAL A 59 14.794 0.827 5.405 1.00 0.00 H new ATOM 0 HB VAL A 59 17.410 -0.152 4.184 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.966 2.233 3.949 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.539 1.789 2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 59 16.336 2.666 4.517 1.00 0.00 H new ATOM 0 HG21 VAL A 59 18.462 1.046 6.060 1.00 0.00 H new ATOM 0 HG22 VAL A 59 16.852 1.429 6.714 1.00 0.00 H new ATOM 0 HG23 VAL A 59 17.397 -0.262 6.626 1.00 0.00 H new ATOM 892 N VAL A 60 13.653 0.692 3.204 1.00 0.00 N ATOM 893 CA VAL A 60 12.999 0.704 1.901 1.00 0.00 C ATOM 894 C VAL A 60 12.971 2.110 1.313 1.00 0.00 C ATOM 895 O VAL A 60 12.429 3.037 1.917 1.00 0.00 O ATOM 896 CB VAL A 60 11.558 0.168 1.991 1.00 0.00 C ATOM 897 CG1 VAL A 60 10.879 0.230 0.631 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.551 -1.252 2.536 1.00 0.00 C ATOM 0 H VAL A 60 13.161 1.218 3.927 1.00 0.00 H new ATOM 0 HA VAL A 60 13.581 0.052 1.249 1.00 0.00 H new ATOM 0 HB VAL A 60 10.996 0.799 2.679 1.00 0.00 H new ATOM 0 HG11 VAL A 60 9.862 -0.153 0.714 1.00 0.00 H new ATOM 0 HG12 VAL A 60 10.851 1.263 0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.437 -0.376 -0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.525 -1.615 2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 60 12.128 -1.898 1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.995 -1.262 3.531 1.00 0.00 H new