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 18 CYS SG : rot -166:sc= 0.329 USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= 0.212 USER MOD Set 1.3: A 39 CYS SG : rot 79:sc= -0.514! USER MOD Set 1.4: A 42 CYS SG : rot 135:sc= -0.706 USER MOD Set 2.1: A 34 CYS SG : rot -149:sc= 1.12 USER MOD Set 2.2: A 36 HIS : no HE2:sc= -4.21! C(o=-9.3!,f=-13!) USER MOD Set 2.3: A 53 CYS SG : rot 63:sc= -2.6 USER MOD Set 2.4: A 56 CYS SG : rot -105:sc= -3.65! USER MOD Set 3.1: A 30 THR OG1 : rot 180:sc= -0.125 USER MOD Set 3.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -140:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 137:sc= 0.137 (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= 0.0591 USER MOD Single : A 46 HIS : no HD1:sc= -7.54! C(o=-7.5!,f=-7.6!) 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) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -5.634 -8.403 4.813 1.00 0.00 N ATOM 213 CA LEU A 17 -5.752 -7.355 5.822 1.00 0.00 C ATOM 214 C LEU A 17 -4.503 -6.479 5.845 1.00 0.00 C ATOM 215 O LEU A 17 -3.555 -6.710 5.094 1.00 0.00 O ATOM 216 CB LEU A 17 -5.981 -7.972 7.202 1.00 0.00 C ATOM 217 CG LEU A 17 -7.416 -8.395 7.518 1.00 0.00 C ATOM 218 CD1 LEU A 17 -7.464 -9.200 8.808 1.00 0.00 C ATOM 219 CD2 LEU A 17 -8.323 -7.177 7.614 1.00 0.00 C ATOM 0 HA LEU A 17 -6.607 -6.730 5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.336 -8.845 7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.661 -7.254 7.957 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.775 -9.027 6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.493 -9.492 9.016 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.848 -10.093 8.703 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.086 -8.593 9.630 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.340 -7.498 7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.966 -6.519 8.406 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.314 -6.641 6.665 1.00 0.00 H new ATOM 231 N CYS A 18 -4.509 -5.474 6.714 1.00 0.00 N ATOM 232 CA CYS A 18 -3.377 -4.563 6.837 1.00 0.00 C ATOM 233 C CYS A 18 -2.682 -4.739 8.185 1.00 0.00 C ATOM 234 O CYS A 18 -3.218 -5.374 9.093 1.00 0.00 O ATOM 235 CB CYS A 18 -3.840 -3.114 6.675 1.00 0.00 C ATOM 236 SG CYS A 18 -2.485 -1.924 6.422 1.00 0.00 S ATOM 0 H CYS A 18 -5.285 -5.270 7.344 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.665 -4.800 6.046 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.524 -3.055 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.404 -2.823 7.561 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.932 -0.715 6.589 1.00 0.00 H new ATOM 241 N SER A 19 -1.486 -4.171 8.306 1.00 0.00 N ATOM 242 CA SER A 19 -0.716 -4.267 9.541 1.00 0.00 C ATOM 243 C SER A 19 -0.788 -2.963 10.329 1.00 0.00 C ATOM 244 O SER A 19 -0.744 -2.966 11.560 1.00 0.00 O ATOM 245 CB SER A 19 0.742 -4.610 9.232 1.00 0.00 C ATOM 246 OG SER A 19 0.905 -6.002 9.023 1.00 0.00 O ATOM 0 H SER A 19 -1.030 -3.640 7.564 1.00 0.00 H new ATOM 0 HA SER A 19 -1.148 -5.062 10.149 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.067 -4.065 8.345 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.378 -4.286 10.056 1.00 0.00 H new ATOM 0 HG SER A 19 1.740 -6.300 9.440 1.00 0.00 H new ATOM 252 N ILE A 20 -0.898 -1.851 9.611 1.00 0.00 N ATOM 253 CA ILE A 20 -0.977 -0.539 10.242 1.00 0.00 C ATOM 254 C ILE A 20 -2.409 -0.210 10.650 1.00 0.00 C ATOM 255 O ILE A 20 -2.728 -0.139 11.837 1.00 0.00 O ATOM 256 CB ILE A 20 -0.454 0.568 9.307 1.00 0.00 C ATOM 257 CG1 ILE A 20 1.018 0.327 8.969 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.640 1.935 9.949 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.475 1.040 7.716 1.00 0.00 C ATOM 0 H ILE A 20 -0.934 -1.832 8.592 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.349 -0.579 11.132 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.028 0.543 8.381 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.633 0.653 9.808 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.184 -0.744 8.849 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.266 2.707 9.276 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.699 2.105 10.143 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.089 1.974 10.888 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.528 0.824 7.538 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.885 0.696 6.866 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.341 2.115 7.840 1.00 0.00 H new ATOM 271 N CYS A 21 -3.270 -0.012 9.657 1.00 0.00 N ATOM 272 CA CYS A 21 -4.670 0.307 9.911 1.00 0.00 C ATOM 273 C CYS A 21 -5.504 -0.964 10.037 1.00 0.00 C ATOM 274 O CYS A 21 -6.642 -0.930 10.506 1.00 0.00 O ATOM 275 CB CYS A 21 -5.226 1.186 8.789 1.00 0.00 C ATOM 276 SG CYS A 21 -5.700 0.266 7.290 1.00 0.00 S ATOM 0 H CYS A 21 -3.023 -0.067 8.669 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.727 0.852 10.853 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.097 1.725 9.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.478 1.933 8.523 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.160 1.094 6.400 1.00 0.00 H new ATOM 281 N LYS A 22 -4.931 -2.086 9.614 1.00 0.00 N ATOM 282 CA LYS A 22 -5.619 -3.370 9.680 1.00 0.00 C ATOM 283 C LYS A 22 -6.973 -3.298 8.982 1.00 0.00 C ATOM 284 O LYS A 22 -7.967 -3.826 9.478 1.00 0.00 O ATOM 285 CB LYS A 22 -5.807 -3.796 11.137 1.00 0.00 C ATOM 286 CG LYS A 22 -4.504 -4.106 11.854 1.00 0.00 C ATOM 287 CD LYS A 22 -3.944 -2.876 12.549 1.00 0.00 C ATOM 288 CE LYS A 22 -4.748 -2.523 13.791 1.00 0.00 C ATOM 289 NZ LYS A 22 -4.300 -1.239 14.396 1.00 0.00 N ATOM 0 H LYS A 22 -3.991 -2.132 9.221 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.005 -4.110 9.167 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.328 -3.003 11.674 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.448 -4.677 11.169 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.670 -4.895 12.587 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.775 -4.484 11.138 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.905 -3.055 12.826 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.950 -2.032 11.859 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.804 -2.453 13.532 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.652 -3.323 14.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.130 -0.677 14.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.720 -1.435 15.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.736 -0.707 13.703 1.00 0.00 H new ATOM 303 N GLY A 23 -7.004 -2.640 7.826 1.00 0.00 N ATOM 304 CA GLY A 23 -8.241 -2.513 7.078 1.00 0.00 C ATOM 305 C GLY A 23 -8.065 -2.835 5.607 1.00 0.00 C ATOM 306 O GLY A 23 -6.983 -2.651 5.049 1.00 0.00 O ATOM 0 H GLY A 23 -6.195 -2.193 7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.990 -3.179 7.505 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.622 -1.497 7.181 1.00 0.00 H new ATOM 310 N TYR A 24 -9.130 -3.318 4.977 1.00 0.00 N ATOM 311 CA TYR A 24 -9.087 -3.670 3.563 1.00 0.00 C ATOM 312 C TYR A 24 -8.150 -2.741 2.798 1.00 0.00 C ATOM 313 O TYR A 24 -8.127 -1.532 3.032 1.00 0.00 O ATOM 314 CB TYR A 24 -10.490 -3.609 2.958 1.00 0.00 C ATOM 315 CG TYR A 24 -11.248 -4.914 3.050 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.375 -5.582 4.262 1.00 0.00 C ATOM 317 CD2 TYR A 24 -11.835 -5.480 1.925 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.065 -6.775 4.350 1.00 0.00 C ATOM 319 CE2 TYR A 24 -12.529 -6.672 2.005 1.00 0.00 C ATOM 320 CZ TYR A 24 -12.641 -7.316 3.220 1.00 0.00 C ATOM 321 OH TYR A 24 -13.329 -8.504 3.303 1.00 0.00 O ATOM 0 H TYR A 24 -10.034 -3.475 5.423 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.707 -4.688 3.480 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.061 -2.831 3.464 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.412 -3.317 1.911 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.927 -5.161 5.150 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -11.747 -4.980 0.972 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.153 -7.282 5.300 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.981 -7.097 1.121 1.00 0.00 H new ATOM 0 HH TYR A 24 -13.673 -8.745 2.418 1.00 0.00 H new ATOM 331 N LEU A 25 -7.377 -3.314 1.882 1.00 0.00 N ATOM 332 CA LEU A 25 -6.437 -2.539 1.081 1.00 0.00 C ATOM 333 C LEU A 25 -7.134 -1.914 -0.123 1.00 0.00 C ATOM 334 O LEU A 25 -7.841 -2.595 -0.866 1.00 0.00 O ATOM 335 CB LEU A 25 -5.283 -3.427 0.611 1.00 0.00 C ATOM 336 CG LEU A 25 -4.575 -4.237 1.698 1.00 0.00 C ATOM 337 CD1 LEU A 25 -3.902 -5.461 1.097 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.558 -3.373 2.430 1.00 0.00 C ATOM 0 H LEU A 25 -7.383 -4.313 1.676 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.041 -1.738 1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.666 -4.119 -0.139 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.544 -2.797 0.116 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.321 -4.574 2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.403 -6.026 1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.652 -6.091 0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.167 -5.145 0.356 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.064 -3.966 3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.815 -3.006 1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.066 -2.527 2.893 1.00 0.00 H new ATOM 350 N ILE A 26 -6.928 -0.614 -0.311 1.00 0.00 N ATOM 351 CA ILE A 26 -7.534 0.101 -1.426 1.00 0.00 C ATOM 352 C ILE A 26 -6.637 0.060 -2.659 1.00 0.00 C ATOM 353 O ILE A 26 -7.091 -0.251 -3.760 1.00 0.00 O ATOM 354 CB ILE A 26 -7.822 1.570 -1.063 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.770 1.646 0.135 1.00 0.00 C ATOM 356 CG2 ILE A 26 -8.410 2.306 -2.258 1.00 0.00 C ATOM 357 CD1 ILE A 26 -8.070 1.508 1.469 1.00 0.00 C ATOM 0 H ILE A 26 -6.346 -0.036 0.295 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.476 -0.401 -1.648 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.883 2.052 -0.790 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.300 2.598 0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.520 0.861 0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.608 3.343 -1.985 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.703 2.277 -3.087 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.341 1.826 -2.559 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.803 1.571 2.273 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.563 0.544 1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.339 2.309 1.581 1.00 0.00 H new ATOM 369 N ASP A 27 -5.361 0.374 -2.465 1.00 0.00 N ATOM 370 CA ASP A 27 -4.398 0.370 -3.560 1.00 0.00 C ATOM 371 C ASP A 27 -3.708 -0.986 -3.673 1.00 0.00 C ATOM 372 O ASP A 27 -3.517 -1.507 -4.771 1.00 0.00 O ATOM 373 CB ASP A 27 -3.356 1.471 -3.355 1.00 0.00 C ATOM 374 CG ASP A 27 -2.704 1.900 -4.655 1.00 0.00 C ATOM 375 OD1 ASP A 27 -2.733 1.111 -5.623 1.00 0.00 O ATOM 376 OD2 ASP A 27 -2.165 3.025 -4.705 1.00 0.00 O ATOM 0 H ASP A 27 -4.969 0.634 -1.560 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.939 0.560 -4.487 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.831 2.334 -2.888 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.589 1.117 -2.666 1.00 0.00 H new ATOM 381 N ALA A 28 -3.336 -1.551 -2.529 1.00 0.00 N ATOM 382 CA ALA A 28 -2.669 -2.847 -2.499 1.00 0.00 C ATOM 383 C ALA A 28 -1.224 -2.731 -2.973 1.00 0.00 C ATOM 384 O ALA A 28 -0.767 -3.514 -3.807 1.00 0.00 O ATOM 385 CB ALA A 28 -3.427 -3.851 -3.354 1.00 0.00 C ATOM 0 H ALA A 28 -3.485 -1.132 -1.611 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.659 -3.199 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.917 -4.814 -3.322 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.441 -3.964 -2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.467 -3.495 -4.384 1.00 0.00 H new ATOM 391 N THR A 29 -0.507 -1.748 -2.436 1.00 0.00 N ATOM 392 CA THR A 29 0.886 -1.529 -2.805 1.00 0.00 C ATOM 393 C THR A 29 1.809 -2.489 -2.063 1.00 0.00 C ATOM 394 O THR A 29 2.016 -2.361 -0.856 1.00 0.00 O ATOM 395 CB THR A 29 1.324 -0.082 -2.509 1.00 0.00 C ATOM 396 OG1 THR A 29 0.562 0.833 -3.305 1.00 0.00 O ATOM 397 CG2 THR A 29 2.807 0.104 -2.794 1.00 0.00 C ATOM 0 H THR A 29 -0.868 -1.091 -1.744 1.00 0.00 H new ATOM 0 HA THR A 29 0.962 -1.712 -3.877 1.00 0.00 H new ATOM 0 HB THR A 29 1.145 0.119 -1.453 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.845 1.751 -3.110 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.093 1.133 -2.578 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.386 -0.573 -2.166 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.006 -0.115 -3.843 1.00 0.00 H new ATOM 405 N THR A 30 2.364 -3.452 -2.793 1.00 0.00 N ATOM 406 CA THR A 30 3.265 -4.434 -2.205 1.00 0.00 C ATOM 407 C THR A 30 4.720 -4.094 -2.504 1.00 0.00 C ATOM 408 O THR A 30 5.061 -3.720 -3.627 1.00 0.00 O ATOM 409 CB THR A 30 2.964 -5.853 -2.722 1.00 0.00 C ATOM 410 OG1 THR A 30 3.471 -6.828 -1.803 1.00 0.00 O ATOM 411 CG2 THR A 30 3.584 -6.072 -4.094 1.00 0.00 C ATOM 0 H THR A 30 2.205 -3.572 -3.793 1.00 0.00 H new ATOM 0 HA THR A 30 3.103 -4.406 -1.127 1.00 0.00 H new ATOM 0 HB THR A 30 1.883 -5.962 -2.807 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.274 -7.727 -2.139 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.358 -7.081 -4.439 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.174 -5.348 -4.798 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.665 -5.944 -4.030 1.00 0.00 H new ATOM 419 N ILE A 31 5.574 -4.228 -1.495 1.00 0.00 N ATOM 420 CA ILE A 31 6.993 -3.936 -1.652 1.00 0.00 C ATOM 421 C ILE A 31 7.761 -5.171 -2.113 1.00 0.00 C ATOM 422 O ILE A 31 8.236 -5.961 -1.297 1.00 0.00 O ATOM 423 CB ILE A 31 7.611 -3.422 -0.338 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.872 -2.172 0.144 1.00 0.00 C ATOM 425 CG2 ILE A 31 9.092 -3.128 -0.529 1.00 0.00 C ATOM 426 CD1 ILE A 31 6.994 -1.934 1.632 1.00 0.00 C ATOM 0 H ILE A 31 5.308 -4.537 -0.560 1.00 0.00 H new ATOM 0 HA ILE A 31 7.073 -3.157 -2.410 1.00 0.00 H new ATOM 0 HB ILE A 31 7.509 -4.197 0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.260 -1.303 -0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.817 -2.260 -0.116 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.515 -2.766 0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.608 -4.039 -0.831 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.216 -2.368 -1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.446 -1.031 1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.580 -2.786 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.045 -1.813 1.896 1.00 0.00 H new ATOM 438 N THR A 32 7.879 -5.331 -3.427 1.00 0.00 N ATOM 439 CA THR A 32 8.589 -6.469 -3.998 1.00 0.00 C ATOM 440 C THR A 32 9.714 -6.931 -3.079 1.00 0.00 C ATOM 441 O THR A 32 9.997 -8.125 -2.982 1.00 0.00 O ATOM 442 CB THR A 32 9.177 -6.129 -5.380 1.00 0.00 C ATOM 443 OG1 THR A 32 8.123 -5.814 -6.297 1.00 0.00 O ATOM 444 CG2 THR A 32 9.996 -7.291 -5.921 1.00 0.00 C ATOM 0 H THR A 32 7.492 -4.687 -4.116 1.00 0.00 H new ATOM 0 HA THR A 32 7.861 -7.272 -4.110 1.00 0.00 H new ATOM 0 HB THR A 32 9.832 -5.265 -5.269 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.505 -5.597 -7.173 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.401 -7.027 -6.898 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.815 -7.509 -5.236 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.360 -8.171 -6.018 1.00 0.00 H new ATOM 452 N GLU A 33 10.353 -5.978 -2.407 1.00 0.00 N ATOM 453 CA GLU A 33 11.448 -6.290 -1.496 1.00 0.00 C ATOM 454 C GLU A 33 11.076 -7.447 -0.574 1.00 0.00 C ATOM 455 O GLU A 33 11.817 -8.423 -0.453 1.00 0.00 O ATOM 456 CB GLU A 33 11.816 -5.059 -0.666 1.00 0.00 C ATOM 457 CG GLU A 33 13.263 -5.047 -0.203 1.00 0.00 C ATOM 458 CD GLU A 33 14.214 -4.545 -1.272 1.00 0.00 C ATOM 459 OE1 GLU A 33 14.577 -5.340 -2.164 1.00 0.00 O ATOM 460 OE2 GLU A 33 14.594 -3.357 -1.217 1.00 0.00 O ATOM 0 H GLU A 33 10.131 -4.985 -2.476 1.00 0.00 H new ATOM 0 HA GLU A 33 12.310 -6.588 -2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.625 -4.163 -1.256 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.164 -5.011 0.206 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.352 -4.417 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.554 -6.055 0.093 1.00 0.00 H new ATOM 467 N CYS A 34 9.923 -7.330 0.076 1.00 0.00 N ATOM 468 CA CYS A 34 9.451 -8.364 0.989 1.00 0.00 C ATOM 469 C CYS A 34 8.057 -8.844 0.594 1.00 0.00 C ATOM 470 O CYS A 34 7.463 -9.686 1.270 1.00 0.00 O ATOM 471 CB CYS A 34 9.433 -7.837 2.425 1.00 0.00 C ATOM 472 SG CYS A 34 8.915 -6.096 2.571 1.00 0.00 S ATOM 0 H CYS A 34 9.298 -6.529 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 34 10.138 -9.208 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.761 -8.456 3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.429 -7.946 2.853 1.00 0.00 H new ATOM 0 HG CYS A 34 9.514 -5.549 3.587 1.00 0.00 H new ATOM 477 N LEU A 35 7.541 -8.303 -0.504 1.00 0.00 N ATOM 478 CA LEU A 35 6.216 -8.675 -0.990 1.00 0.00 C ATOM 479 C LEU A 35 5.156 -8.435 0.080 1.00 0.00 C ATOM 480 O LEU A 35 4.322 -9.300 0.347 1.00 0.00 O ATOM 481 CB LEU A 35 6.203 -10.144 -1.417 1.00 0.00 C ATOM 482 CG LEU A 35 6.752 -10.443 -2.813 1.00 0.00 C ATOM 483 CD1 LEU A 35 6.065 -9.572 -3.854 1.00 0.00 C ATOM 484 CD2 LEU A 35 8.259 -10.233 -2.849 1.00 0.00 C ATOM 0 H LEU A 35 8.019 -7.606 -1.075 1.00 0.00 H new ATOM 0 HA LEU A 35 5.983 -8.050 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.780 -10.718 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.176 -10.507 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 35 6.545 -11.487 -3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.468 -9.798 -4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 35 4.993 -9.771 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.241 -8.521 -3.623 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.633 -10.450 -3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.488 -9.199 -2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.736 -10.899 -2.131 1.00 0.00 H new ATOM 496 N HIS A 36 5.193 -7.253 0.687 1.00 0.00 N ATOM 497 CA HIS A 36 4.233 -6.898 1.726 1.00 0.00 C ATOM 498 C HIS A 36 3.326 -5.762 1.263 1.00 0.00 C ATOM 499 O HIS A 36 3.796 -4.671 0.937 1.00 0.00 O ATOM 500 CB HIS A 36 4.963 -6.492 3.007 1.00 0.00 C ATOM 501 CG HIS A 36 5.506 -7.655 3.780 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.714 -7.618 4.445 1.00 0.00 N ATOM 503 CD2 HIS A 36 4.999 -8.891 3.994 1.00 0.00 C ATOM 504 CE1 HIS A 36 6.926 -8.782 5.032 1.00 0.00 C ATOM 505 NE2 HIS A 36 5.900 -9.572 4.774 1.00 0.00 N ATOM 0 H HIS A 36 5.877 -6.526 0.478 1.00 0.00 H new ATOM 0 HA HIS A 36 3.616 -7.773 1.929 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.783 -5.821 2.751 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.279 -5.931 3.643 1.00 0.00 H new ATOM 0 HD1 HIS A 36 7.345 -6.817 4.478 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.060 -9.271 3.620 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.792 -9.043 5.623 1.00 0.00 H new ATOM 513 N THR A 37 2.023 -6.025 1.234 1.00 0.00 N ATOM 514 CA THR A 37 1.051 -5.026 0.808 1.00 0.00 C ATOM 515 C THR A 37 0.793 -4.005 1.911 1.00 0.00 C ATOM 516 O THR A 37 0.738 -4.352 3.091 1.00 0.00 O ATOM 517 CB THR A 37 -0.285 -5.678 0.405 1.00 0.00 C ATOM 518 OG1 THR A 37 -0.045 -6.779 -0.479 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.198 -4.668 -0.271 1.00 0.00 C ATOM 0 H THR A 37 1.617 -6.922 1.501 1.00 0.00 H new ATOM 0 HA THR A 37 1.476 -4.521 -0.059 1.00 0.00 H new ATOM 0 HB THR A 37 -0.776 -6.038 1.309 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.899 -7.190 -0.729 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.135 -5.152 -0.546 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.402 -3.846 0.415 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.712 -4.281 -1.167 1.00 0.00 H new ATOM 527 N PHE A 38 0.634 -2.745 1.519 1.00 0.00 N ATOM 528 CA PHE A 38 0.381 -1.673 2.474 1.00 0.00 C ATOM 529 C PHE A 38 -0.390 -0.531 1.820 1.00 0.00 C ATOM 530 O PHE A 38 0.072 0.070 0.850 1.00 0.00 O ATOM 531 CB PHE A 38 1.701 -1.150 3.047 1.00 0.00 C ATOM 532 CG PHE A 38 2.499 -2.199 3.768 1.00 0.00 C ATOM 533 CD1 PHE A 38 2.029 -2.756 4.947 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.717 -2.627 3.268 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.762 -3.720 5.613 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.454 -3.591 3.929 1.00 0.00 C ATOM 537 CZ PHE A 38 3.975 -4.139 5.103 1.00 0.00 C ATOM 0 H PHE A 38 0.676 -2.442 0.546 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.225 -2.078 3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.303 -0.741 2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.490 -0.330 3.733 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.080 -2.433 5.349 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.096 -2.202 2.350 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.386 -4.145 6.532 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.403 -3.915 3.528 1.00 0.00 H new ATOM 0 HZ PHE A 38 4.548 -4.894 5.621 1.00 0.00 H new ATOM 547 N CYS A 39 -1.570 -0.238 2.356 1.00 0.00 N ATOM 548 CA CYS A 39 -2.408 0.830 1.825 1.00 0.00 C ATOM 549 C CYS A 39 -1.560 2.024 1.396 1.00 0.00 C ATOM 550 O CYS A 39 -0.702 2.492 2.144 1.00 0.00 O ATOM 551 CB CYS A 39 -3.434 1.269 2.871 1.00 0.00 C ATOM 552 SG CYS A 39 -4.262 -0.110 3.726 1.00 0.00 S ATOM 0 H CYS A 39 -1.968 -0.726 3.159 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.932 0.446 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.937 1.895 3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.189 1.888 2.386 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.473 -0.589 4.641 1.00 0.00 H new ATOM 557 N LYS A 40 -1.807 2.513 0.185 1.00 0.00 N ATOM 558 CA LYS A 40 -1.069 3.653 -0.345 1.00 0.00 C ATOM 559 C LYS A 40 -0.834 4.701 0.738 1.00 0.00 C ATOM 560 O LYS A 40 0.285 5.179 0.920 1.00 0.00 O ATOM 561 CB LYS A 40 -1.829 4.278 -1.518 1.00 0.00 C ATOM 562 CG LYS A 40 -1.230 5.587 -2.002 1.00 0.00 C ATOM 563 CD LYS A 40 -0.063 5.351 -2.947 1.00 0.00 C ATOM 564 CE LYS A 40 0.122 6.517 -3.906 1.00 0.00 C ATOM 565 NZ LYS A 40 -0.864 6.480 -5.021 1.00 0.00 N ATOM 0 H LYS A 40 -2.513 2.137 -0.448 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.101 3.296 -0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.849 3.569 -2.346 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.863 4.450 -1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.996 6.174 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.894 6.173 -1.146 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.850 5.205 -2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.232 4.435 -3.514 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.019 7.455 -3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.133 6.495 -4.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.705 7.291 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.749 5.596 -5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.828 6.527 -4.634 1.00 0.00 H new ATOM 579 N SER A 41 -1.897 5.052 1.456 1.00 0.00 N ATOM 580 CA SER A 41 -1.806 6.045 2.520 1.00 0.00 C ATOM 581 C SER A 41 -0.995 5.509 3.695 1.00 0.00 C ATOM 582 O SER A 41 -0.196 6.230 4.294 1.00 0.00 O ATOM 583 CB SER A 41 -3.205 6.447 2.991 1.00 0.00 C ATOM 584 OG SER A 41 -3.179 7.699 3.654 1.00 0.00 O ATOM 0 H SER A 41 -2.830 4.664 1.320 1.00 0.00 H new ATOM 0 HA SER A 41 -1.298 6.923 2.122 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.879 6.498 2.136 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.599 5.684 3.663 1.00 0.00 H new ATOM 0 HG SER A 41 -4.085 7.934 3.944 1.00 0.00 H new ATOM 590 N CYS A 42 -1.206 4.238 4.021 1.00 0.00 N ATOM 591 CA CYS A 42 -0.497 3.603 5.125 1.00 0.00 C ATOM 592 C CYS A 42 1.008 3.590 4.869 1.00 0.00 C ATOM 593 O CYS A 42 1.785 4.140 5.650 1.00 0.00 O ATOM 594 CB CYS A 42 -1.003 2.174 5.329 1.00 0.00 C ATOM 595 SG CYS A 42 -2.606 2.069 6.189 1.00 0.00 S ATOM 0 H CYS A 42 -1.863 3.627 3.536 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.689 4.182 6.028 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.092 1.689 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.260 1.615 5.898 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.376 1.225 5.570 1.00 0.00 H new ATOM 600 N ILE A 43 1.410 2.959 3.771 1.00 0.00 N ATOM 601 CA ILE A 43 2.820 2.876 3.411 1.00 0.00 C ATOM 602 C ILE A 43 3.443 4.264 3.305 1.00 0.00 C ATOM 603 O ILE A 43 4.476 4.540 3.914 1.00 0.00 O ATOM 604 CB ILE A 43 3.017 2.133 2.076 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.500 1.836 1.848 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.452 2.953 0.926 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.054 0.776 2.774 1.00 0.00 C ATOM 0 H ILE A 43 0.779 2.498 3.115 1.00 0.00 H new ATOM 0 HA ILE A 43 3.316 2.318 4.205 1.00 0.00 H new ATOM 0 HB ILE A 43 2.479 1.186 2.120 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.644 1.516 0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.071 2.755 1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.599 2.415 -0.011 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.387 3.119 1.086 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.965 3.913 0.877 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.110 0.618 2.555 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.943 1.102 3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.509 -0.156 2.627 1.00 0.00 H new ATOM 619 N VAL A 44 2.807 5.134 2.528 1.00 0.00 N ATOM 620 CA VAL A 44 3.297 6.495 2.344 1.00 0.00 C ATOM 621 C VAL A 44 3.449 7.210 3.682 1.00 0.00 C ATOM 622 O VAL A 44 4.432 7.914 3.913 1.00 0.00 O ATOM 623 CB VAL A 44 2.355 7.314 1.441 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.845 8.748 1.318 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.233 6.664 0.071 1.00 0.00 C ATOM 0 H VAL A 44 1.951 4.921 2.016 1.00 0.00 H new ATOM 0 HA VAL A 44 4.272 6.418 1.864 1.00 0.00 H new ATOM 0 HB VAL A 44 1.366 7.332 1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.167 9.311 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.875 9.208 2.306 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.845 8.755 0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.564 7.255 -0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.216 6.613 -0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.831 5.657 0.181 1.00 0.00 H new ATOM 635 N ARG A 45 2.469 7.025 4.560 1.00 0.00 N ATOM 636 CA ARG A 45 2.493 7.653 5.876 1.00 0.00 C ATOM 637 C ARG A 45 3.488 6.951 6.795 1.00 0.00 C ATOM 638 O ARG A 45 4.070 7.570 7.686 1.00 0.00 O ATOM 639 CB ARG A 45 1.098 7.627 6.502 1.00 0.00 C ATOM 640 CG ARG A 45 0.178 8.721 5.986 1.00 0.00 C ATOM 641 CD ARG A 45 -1.121 8.775 6.775 1.00 0.00 C ATOM 642 NE ARG A 45 -2.080 7.772 6.320 1.00 0.00 N ATOM 643 CZ ARG A 45 -3.168 7.433 7.002 1.00 0.00 C ATOM 644 NH1 ARG A 45 -3.436 8.016 8.163 1.00 0.00 N ATOM 645 NH2 ARG A 45 -3.993 6.511 6.523 1.00 0.00 N ATOM 0 H ARG A 45 1.648 6.445 4.384 1.00 0.00 H new ATOM 0 HA ARG A 45 2.808 8.689 5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.640 6.657 6.308 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.193 7.724 7.584 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.684 9.684 6.050 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.042 8.546 4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.909 8.620 7.833 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.562 9.767 6.680 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.905 7.306 5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.806 8.727 8.534 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.272 7.753 8.684 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.792 6.061 5.630 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.828 6.252 7.048 1.00 0.00 H new ATOM 659 N HIS A 46 3.679 5.654 6.572 1.00 0.00 N ATOM 660 CA HIS A 46 4.604 4.867 7.381 1.00 0.00 C ATOM 661 C HIS A 46 6.047 5.288 7.120 1.00 0.00 C ATOM 662 O HIS A 46 6.875 5.301 8.030 1.00 0.00 O ATOM 663 CB HIS A 46 4.433 3.377 7.084 1.00 0.00 C ATOM 664 CG HIS A 46 5.291 2.494 7.938 1.00 0.00 C ATOM 665 ND1 HIS A 46 4.885 2.008 9.162 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.538 2.009 7.737 1.00 0.00 C ATOM 667 CE1 HIS A 46 5.846 1.263 9.678 1.00 0.00 C ATOM 668 NE2 HIS A 46 6.860 1.247 8.833 1.00 0.00 N ATOM 0 H HIS A 46 3.206 5.126 5.838 1.00 0.00 H new ATOM 0 HA HIS A 46 4.376 5.049 8.431 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.388 3.104 7.228 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.668 3.194 6.035 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.164 2.188 6.875 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.808 0.754 10.630 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.740 0.750 8.972 1.00 0.00 H new ATOM 676 N PHE A 47 6.341 5.632 5.870 1.00 0.00 N ATOM 677 CA PHE A 47 7.684 6.052 5.489 1.00 0.00 C ATOM 678 C PHE A 47 8.018 7.416 6.087 1.00 0.00 C ATOM 679 O PHE A 47 9.188 7.774 6.229 1.00 0.00 O ATOM 680 CB PHE A 47 7.811 6.106 3.965 1.00 0.00 C ATOM 681 CG PHE A 47 8.331 4.832 3.361 1.00 0.00 C ATOM 682 CD1 PHE A 47 9.694 4.618 3.229 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.457 3.850 2.925 1.00 0.00 C ATOM 684 CE1 PHE A 47 10.175 3.447 2.675 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.933 2.677 2.370 1.00 0.00 C ATOM 686 CZ PHE A 47 9.293 2.476 2.244 1.00 0.00 C ATOM 0 H PHE A 47 5.667 5.628 5.104 1.00 0.00 H new ATOM 0 HA PHE A 47 8.391 5.321 5.880 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.835 6.331 3.535 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.476 6.926 3.693 1.00 0.00 H new ATOM 0 HD1 PHE A 47 10.388 5.375 3.563 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.392 4.002 3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 47 11.239 3.291 2.579 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.241 1.918 2.035 1.00 0.00 H new ATOM 0 HZ PHE A 47 9.666 1.561 1.809 1.00 0.00 H new ATOM 696 N TYR A 48 6.983 8.172 6.435 1.00 0.00 N ATOM 697 CA TYR A 48 7.165 9.497 7.014 1.00 0.00 C ATOM 698 C TYR A 48 7.538 9.399 8.491 1.00 0.00 C ATOM 699 O TYR A 48 8.413 10.119 8.971 1.00 0.00 O ATOM 700 CB TYR A 48 5.891 10.327 6.852 1.00 0.00 C ATOM 701 CG TYR A 48 5.765 10.985 5.497 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.788 11.777 4.990 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.623 10.817 4.724 1.00 0.00 C ATOM 704 CE1 TYR A 48 6.678 12.381 3.753 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.505 11.416 3.485 1.00 0.00 C ATOM 706 CZ TYR A 48 5.535 12.197 3.003 1.00 0.00 C ATOM 707 OH TYR A 48 5.420 12.797 1.770 1.00 0.00 O ATOM 0 H TYR A 48 6.009 7.890 6.326 1.00 0.00 H new ATOM 0 HA TYR A 48 7.980 9.989 6.484 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.026 9.685 7.016 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.868 11.096 7.624 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.685 11.923 5.574 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.814 10.208 5.098 1.00 0.00 H new ATOM 0 HE1 TYR A 48 7.483 12.994 3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.611 11.274 2.896 1.00 0.00 H new ATOM 0 HH TYR A 48 4.555 12.565 1.373 1.00 0.00 H new ATOM 717 N TYR A 49 6.866 8.503 9.205 1.00 0.00 N ATOM 718 CA TYR A 49 7.124 8.311 10.627 1.00 0.00 C ATOM 719 C TYR A 49 8.307 7.372 10.844 1.00 0.00 C ATOM 720 O TYR A 49 9.169 7.626 11.686 1.00 0.00 O ATOM 721 CB TYR A 49 5.881 7.751 11.321 1.00 0.00 C ATOM 722 CG TYR A 49 4.596 8.425 10.897 1.00 0.00 C ATOM 723 CD1 TYR A 49 4.456 9.805 10.965 1.00 0.00 C ATOM 724 CD2 TYR A 49 3.521 7.680 10.426 1.00 0.00 C ATOM 725 CE1 TYR A 49 3.284 10.425 10.579 1.00 0.00 C ATOM 726 CE2 TYR A 49 2.345 8.291 10.037 1.00 0.00 C ATOM 727 CZ TYR A 49 2.231 9.664 10.115 1.00 0.00 C ATOM 728 OH TYR A 49 1.061 10.277 9.728 1.00 0.00 O ATOM 0 H TYR A 49 6.139 7.898 8.823 1.00 0.00 H new ATOM 0 HA TYR A 49 7.368 9.281 11.060 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.808 6.684 11.112 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.998 7.857 12.399 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.279 10.404 11.326 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.607 6.605 10.363 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.192 11.499 10.640 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.519 7.697 9.674 1.00 0.00 H new ATOM 0 HH TYR A 49 0.421 9.599 9.426 1.00 0.00 H new ATOM 738 N SER A 50 8.342 6.287 10.078 1.00 0.00 N ATOM 739 CA SER A 50 9.417 5.307 10.188 1.00 0.00 C ATOM 740 C SER A 50 9.995 4.980 8.815 1.00 0.00 C ATOM 741 O SER A 50 9.262 4.846 7.836 1.00 0.00 O ATOM 742 CB SER A 50 8.905 4.030 10.856 1.00 0.00 C ATOM 743 OG SER A 50 9.979 3.247 11.348 1.00 0.00 O ATOM 0 H SER A 50 7.638 6.064 9.374 1.00 0.00 H new ATOM 0 HA SER A 50 10.207 5.738 10.803 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.234 4.288 11.675 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.325 3.448 10.140 1.00 0.00 H new ATOM 0 HG SER A 50 9.626 2.437 11.772 1.00 0.00 H new ATOM 749 N ASN A 51 11.317 4.853 8.751 1.00 0.00 N ATOM 750 CA ASN A 51 11.995 4.541 7.498 1.00 0.00 C ATOM 751 C ASN A 51 12.203 3.037 7.351 1.00 0.00 C ATOM 752 O ASN A 51 13.255 2.587 6.898 1.00 0.00 O ATOM 753 CB ASN A 51 13.343 5.262 7.432 1.00 0.00 C ATOM 754 CG ASN A 51 13.249 6.601 6.726 1.00 0.00 C ATOM 755 OD1 ASN A 51 12.418 7.440 7.072 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.103 6.806 5.730 1.00 0.00 N ATOM 0 H ASN A 51 11.939 4.961 9.552 1.00 0.00 H new ATOM 0 HA ASN A 51 11.365 4.884 6.677 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.721 5.413 8.443 1.00 0.00 H new ATOM 0 HB3 ASN A 51 14.064 4.631 6.913 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.087 7.688 5.218 1.00 0.00 H new ATOM 0 HD22 ASN A 51 14.775 6.082 5.477 1.00 0.00 H new ATOM 763 N ARG A 52 11.191 2.265 7.737 1.00 0.00 N ATOM 764 CA ARG A 52 11.263 0.812 7.648 1.00 0.00 C ATOM 765 C ARG A 52 9.889 0.217 7.353 1.00 0.00 C ATOM 766 O ARG A 52 8.876 0.918 7.389 1.00 0.00 O ATOM 767 CB ARG A 52 11.815 0.227 8.949 1.00 0.00 C ATOM 768 CG ARG A 52 13.320 0.379 9.095 1.00 0.00 C ATOM 769 CD ARG A 52 13.839 -0.364 10.317 1.00 0.00 C ATOM 770 NE ARG A 52 15.022 0.277 10.884 1.00 0.00 N ATOM 771 CZ ARG A 52 15.800 -0.294 11.797 1.00 0.00 C ATOM 772 NH1 ARG A 52 15.522 -1.511 12.243 1.00 0.00 N ATOM 773 NH2 ARG A 52 16.860 0.353 12.266 1.00 0.00 N ATOM 0 H ARG A 52 10.313 2.622 8.114 1.00 0.00 H new ATOM 0 HA ARG A 52 11.935 0.556 6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.326 0.714 9.793 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.559 -0.831 8.999 1.00 0.00 H new ATOM 0 HG2 ARG A 52 13.814 -0.000 8.200 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.574 1.436 9.175 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.055 -0.412 11.073 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.080 -1.391 10.042 1.00 0.00 H new ATOM 0 HE ARG A 52 15.264 1.214 10.562 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.709 -2.012 11.885 1.00 0.00 H new ATOM 0 HH12 ARG A 52 16.121 -1.947 12.944 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.078 1.289 11.925 1.00 0.00 H new ATOM 0 HH22 ARG A 52 17.457 -0.086 12.967 1.00 0.00 H new ATOM 787 N CYS A 53 9.861 -1.078 7.060 1.00 0.00 N ATOM 788 CA CYS A 53 8.613 -1.768 6.758 1.00 0.00 C ATOM 789 C CYS A 53 7.921 -2.227 8.038 1.00 0.00 C ATOM 790 O CYS A 53 8.535 -2.817 8.928 1.00 0.00 O ATOM 791 CB CYS A 53 8.877 -2.970 5.849 1.00 0.00 C ATOM 792 SG CYS A 53 7.369 -3.824 5.288 1.00 0.00 S ATOM 0 H CYS A 53 10.690 -1.672 7.025 1.00 0.00 H new ATOM 0 HA CYS A 53 7.956 -1.068 6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.438 -2.636 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.508 -3.682 6.380 1.00 0.00 H new ATOM 0 HG CYS A 53 6.655 -3.013 4.565 1.00 0.00 H new ATOM 797 N PRO A 54 6.612 -1.951 8.135 1.00 0.00 N ATOM 798 CA PRO A 54 5.808 -2.328 9.301 1.00 0.00 C ATOM 799 C PRO A 54 5.597 -3.835 9.399 1.00 0.00 C ATOM 800 O PRO A 54 4.779 -4.309 10.188 1.00 0.00 O ATOM 801 CB PRO A 54 4.474 -1.616 9.057 1.00 0.00 C ATOM 802 CG PRO A 54 4.400 -1.448 7.579 1.00 0.00 C ATOM 803 CD PRO A 54 5.816 -1.252 7.113 1.00 0.00 C ATOM 0 HA PRO A 54 6.292 -2.048 10.237 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.637 -2.205 9.431 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.440 -0.653 9.567 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.952 -2.323 7.109 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.780 -0.592 7.314 1.00 0.00 H new ATOM 0 HD2 PRO A 54 5.975 -1.675 6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.077 -0.195 7.054 1.00 0.00 H new ATOM 811 N LYS A 55 6.340 -4.585 8.592 1.00 0.00 N ATOM 812 CA LYS A 55 6.237 -6.039 8.588 1.00 0.00 C ATOM 813 C LYS A 55 7.571 -6.680 8.956 1.00 0.00 C ATOM 814 O LYS A 55 7.700 -7.309 10.007 1.00 0.00 O ATOM 815 CB LYS A 55 5.784 -6.535 7.212 1.00 0.00 C ATOM 816 CG LYS A 55 4.282 -6.729 7.101 1.00 0.00 C ATOM 817 CD LYS A 55 3.814 -7.934 7.901 1.00 0.00 C ATOM 818 CE LYS A 55 3.894 -9.212 7.080 1.00 0.00 C ATOM 819 NZ LYS A 55 3.317 -10.376 7.809 1.00 0.00 N ATOM 0 H LYS A 55 7.021 -4.209 7.932 1.00 0.00 H new ATOM 0 HA LYS A 55 5.497 -6.328 9.334 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.107 -5.822 6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.281 -7.480 6.994 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.771 -5.834 7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.007 -6.857 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.426 -8.037 8.797 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.787 -7.776 8.232 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.362 -9.073 6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.935 -9.419 6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.390 -11.228 7.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.840 -10.525 8.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.317 -10.189 8.025 1.00 0.00 H new ATOM 833 N CYS A 56 8.562 -6.516 8.086 1.00 0.00 N ATOM 834 CA CYS A 56 9.887 -7.077 8.320 1.00 0.00 C ATOM 835 C CYS A 56 10.825 -6.030 8.913 1.00 0.00 C ATOM 836 O CYS A 56 11.965 -6.330 9.262 1.00 0.00 O ATOM 837 CB CYS A 56 10.471 -7.620 7.014 1.00 0.00 C ATOM 838 SG CYS A 56 10.369 -6.459 5.614 1.00 0.00 S ATOM 0 H CYS A 56 8.472 -5.999 7.212 1.00 0.00 H new ATOM 0 HA CYS A 56 9.787 -7.895 9.034 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.516 -7.884 7.178 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.948 -8.539 6.749 1.00 0.00 H new ATOM 0 HG CYS A 56 9.434 -6.845 4.797 1.00 0.00 H new ATOM 843 N ASN A 57 10.334 -4.799 9.024 1.00 0.00 N ATOM 844 CA ASN A 57 11.128 -3.707 9.574 1.00 0.00 C ATOM 845 C ASN A 57 12.441 -3.551 8.812 1.00 0.00 C ATOM 846 O ASN A 57 13.517 -3.528 9.410 1.00 0.00 O ATOM 847 CB ASN A 57 11.412 -3.952 11.057 1.00 0.00 C ATOM 848 CG ASN A 57 10.150 -3.937 11.898 1.00 0.00 C ATOM 849 OD1 ASN A 57 9.714 -4.973 12.402 1.00 0.00 O ATOM 850 ND2 ASN A 57 9.555 -2.760 12.052 1.00 0.00 N ATOM 0 H ASN A 57 9.391 -4.534 8.740 1.00 0.00 H new ATOM 0 HA ASN A 57 10.555 -2.786 9.468 1.00 0.00 H new ATOM 0 HB2 ASN A 57 11.912 -4.913 11.174 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.099 -3.189 11.423 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.702 -2.689 12.606 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.951 -1.927 11.616 1.00 0.00 H new ATOM 857 N ILE A 58 12.343 -3.443 7.492 1.00 0.00 N ATOM 858 CA ILE A 58 13.522 -3.287 6.649 1.00 0.00 C ATOM 859 C ILE A 58 13.646 -1.857 6.136 1.00 0.00 C ATOM 860 O ILE A 58 12.667 -1.260 5.687 1.00 0.00 O ATOM 861 CB ILE A 58 13.487 -4.250 5.448 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.286 -3.939 4.552 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.437 -5.693 5.927 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.258 -4.751 3.276 1.00 0.00 C ATOM 0 H ILE A 58 11.459 -3.461 6.983 1.00 0.00 H new ATOM 0 HA ILE A 58 14.386 -3.524 7.269 1.00 0.00 H new ATOM 0 HB ILE A 58 14.397 -4.113 4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.369 -4.124 5.111 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.297 -2.879 4.298 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.413 -6.361 5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.320 -5.908 6.528 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.542 -5.845 6.530 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.380 -4.478 2.690 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.158 -4.548 2.696 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.215 -5.812 3.521 1.00 0.00 H new ATOM 876 N VAL A 59 14.856 -1.312 6.204 1.00 0.00 N ATOM 877 CA VAL A 59 15.110 0.048 5.743 1.00 0.00 C ATOM 878 C VAL A 59 14.994 0.145 4.226 1.00 0.00 C ATOM 879 O VAL A 59 15.947 -0.139 3.500 1.00 0.00 O ATOM 880 CB VAL A 59 16.506 0.535 6.172 1.00 0.00 C ATOM 881 CG1 VAL A 59 16.758 1.948 5.669 1.00 0.00 C ATOM 882 CG2 VAL A 59 16.653 0.465 7.685 1.00 0.00 C ATOM 0 H VAL A 59 15.677 -1.792 6.574 1.00 0.00 H new ATOM 0 HA VAL A 59 14.354 0.684 6.204 1.00 0.00 H new ATOM 0 HB VAL A 59 17.253 -0.122 5.726 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.750 2.274 5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.698 1.963 4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 59 16.007 2.621 6.083 1.00 0.00 H new ATOM 0 HG21 VAL A 59 17.646 0.813 7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 59 15.898 1.097 8.153 1.00 0.00 H new ATOM 0 HG23 VAL A 59 16.520 -0.565 8.016 1.00 0.00 H new ATOM 892 N VAL A 60 13.819 0.549 3.752 1.00 0.00 N ATOM 893 CA VAL A 60 13.578 0.685 2.321 1.00 0.00 C ATOM 894 C VAL A 60 14.026 2.052 1.816 1.00 0.00 C ATOM 895 O VAL A 60 13.218 2.970 1.676 1.00 0.00 O ATOM 896 CB VAL A 60 12.089 0.488 1.981 1.00 0.00 C ATOM 897 CG1 VAL A 60 11.860 0.622 0.483 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.603 -0.863 2.484 1.00 0.00 C ATOM 0 H VAL A 60 13.020 0.788 4.339 1.00 0.00 H new ATOM 0 HA VAL A 60 14.162 -0.092 1.827 1.00 0.00 H new ATOM 0 HB VAL A 60 11.514 1.266 2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 60 10.802 0.480 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 60 12.169 1.615 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 60 12.445 -0.132 -0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.549 -0.986 2.235 1.00 0.00 H new ATOM 0 HG22 VAL A 60 12.182 -1.657 2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.729 -0.916 3.565 1.00 0.00 H new