USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 347 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 THR OG1 : rot 180:sc= 0.0497 USER MOD Set 1.2: A 37 THR OG1 : rot -58:sc= 0.0479 USER MOD Set 2.1: A 34 CYS SG : rot 134:sc= 0.706 USER MOD Set 2.2: A 36 HIS : no HD1:sc= -4.29 K(o=-6.4,f=-8.8!) USER MOD Set 2.3: A 53 CYS SG : rot 60:sc= -0.823 USER MOD Set 2.4: A 56 CYS SG : rot -108:sc= -1.95 USER MOD Set 3.1: A 18 CYS SG : rot 97:sc= 1.87 USER MOD Set 3.2: A 21 CYS SG : rot -60:sc= 0.459 USER MOD Set 3.3: A 39 CYS SG : rot 113:sc= -3.92! USER MOD Set 3.4: A 42 CYS SG : rot -179:sc= -0.161 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 -120:sc= -0.091 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= -1.35 K(o=-1.3,f=-0.34) 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= -1.38 X(o=-1.4,f=-1.2) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.835 K(o=-0.83,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -7.066 -7.724 4.425 1.00 0.00 N ATOM 213 CA LEU A 17 -7.014 -6.751 5.510 1.00 0.00 C ATOM 214 C LEU A 17 -5.646 -6.080 5.574 1.00 0.00 C ATOM 215 O LEU A 17 -4.741 -6.415 4.809 1.00 0.00 O ATOM 216 CB LEU A 17 -7.325 -7.430 6.845 1.00 0.00 C ATOM 217 CG LEU A 17 -8.700 -8.087 6.960 1.00 0.00 C ATOM 218 CD1 LEU A 17 -8.752 -9.009 8.168 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.791 -7.030 7.047 1.00 0.00 C ATOM 0 HA LEU A 17 -7.765 -5.985 5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.565 -8.190 7.029 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.232 -6.688 7.638 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.871 -8.685 6.065 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.739 -9.468 8.233 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.996 -9.787 8.064 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.559 -8.434 9.073 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.763 -7.516 7.128 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.623 -6.405 7.924 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.769 -6.410 6.151 1.00 0.00 H new ATOM 231 N CYS A 18 -5.500 -5.131 6.493 1.00 0.00 N ATOM 232 CA CYS A 18 -4.243 -4.413 6.659 1.00 0.00 C ATOM 233 C CYS A 18 -3.607 -4.734 8.009 1.00 0.00 C ATOM 234 O CYS A 18 -4.246 -5.318 8.884 1.00 0.00 O ATOM 235 CB CYS A 18 -4.472 -2.905 6.537 1.00 0.00 C ATOM 236 SG CYS A 18 -2.945 -1.936 6.316 1.00 0.00 S ATOM 0 H CYS A 18 -6.238 -4.842 7.135 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.563 -4.735 5.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.135 -2.716 5.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.987 -2.553 7.431 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.767 -1.688 5.052 1.00 0.00 H new ATOM 241 N SER A 19 -2.345 -4.348 8.169 1.00 0.00 N ATOM 242 CA SER A 19 -1.622 -4.597 9.410 1.00 0.00 C ATOM 243 C SER A 19 -1.549 -3.333 10.261 1.00 0.00 C ATOM 244 O SER A 19 -1.407 -3.401 11.482 1.00 0.00 O ATOM 245 CB SER A 19 -0.210 -5.105 9.109 1.00 0.00 C ATOM 246 OG SER A 19 0.256 -5.958 10.140 1.00 0.00 O ATOM 0 H SER A 19 -1.803 -3.862 7.455 1.00 0.00 H new ATOM 0 HA SER A 19 -2.164 -5.359 9.970 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.208 -5.641 8.160 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.468 -4.259 8.998 1.00 0.00 H new ATOM 0 HG SER A 19 1.159 -6.270 9.923 1.00 0.00 H new ATOM 252 N ILE A 20 -1.647 -2.181 9.606 1.00 0.00 N ATOM 253 CA ILE A 20 -1.594 -0.901 10.301 1.00 0.00 C ATOM 254 C ILE A 20 -2.994 -0.402 10.643 1.00 0.00 C ATOM 255 O ILE A 20 -3.352 -0.280 11.815 1.00 0.00 O ATOM 256 CB ILE A 20 -0.872 0.168 9.459 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.554 -0.284 9.135 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.858 1.500 10.193 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.114 0.339 7.876 1.00 0.00 C ATOM 0 H ILE A 20 -1.763 -2.108 8.595 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.034 -1.066 11.222 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.413 0.298 8.522 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.204 -0.036 9.974 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.568 -1.369 9.031 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.344 2.245 9.585 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.882 1.825 10.377 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.337 1.386 11.144 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.127 -0.027 7.709 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.486 0.070 7.027 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.133 1.423 7.984 1.00 0.00 H new ATOM 271 N CYS A 21 -3.783 -0.118 9.612 1.00 0.00 N ATOM 272 CA CYS A 21 -5.145 0.366 9.802 1.00 0.00 C ATOM 273 C CYS A 21 -6.111 -0.797 10.008 1.00 0.00 C ATOM 274 O CYS A 21 -7.240 -0.607 10.461 1.00 0.00 O ATOM 275 CB CYS A 21 -5.584 1.202 8.598 1.00 0.00 C ATOM 276 SG CYS A 21 -5.848 0.233 7.078 1.00 0.00 S ATOM 0 H CYS A 21 -3.502 -0.215 8.636 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.161 0.991 10.695 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.508 1.724 8.849 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.830 1.964 8.404 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.741 -0.362 6.745 1.00 0.00 H new ATOM 281 N LYS A 22 -5.660 -2.000 9.672 1.00 0.00 N ATOM 282 CA LYS A 22 -6.483 -3.195 9.820 1.00 0.00 C ATOM 283 C LYS A 22 -7.797 -3.049 9.060 1.00 0.00 C ATOM 284 O LYS A 22 -8.859 -3.415 9.561 1.00 0.00 O ATOM 285 CB LYS A 22 -6.765 -3.464 11.300 1.00 0.00 C ATOM 286 CG LYS A 22 -5.605 -4.117 12.032 1.00 0.00 C ATOM 287 CD LYS A 22 -5.619 -5.627 11.863 1.00 0.00 C ATOM 288 CE LYS A 22 -4.427 -6.276 12.550 1.00 0.00 C ATOM 289 NZ LYS A 22 -4.434 -7.757 12.392 1.00 0.00 N ATOM 0 H LYS A 22 -4.728 -2.174 9.295 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.934 -4.038 9.401 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.010 -2.522 11.791 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.643 -4.105 11.383 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.664 -3.716 11.655 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.656 -3.868 13.092 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.543 -6.032 12.276 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.608 -5.876 10.802 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.504 -5.871 12.135 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.437 -6.024 13.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.606 -8.161 12.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.303 -8.147 12.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.398 -7.998 11.381 1.00 0.00 H new ATOM 303 N GLY A 23 -7.717 -2.513 7.846 1.00 0.00 N ATOM 304 CA GLY A 23 -8.907 -2.330 7.036 1.00 0.00 C ATOM 305 C GLY A 23 -8.677 -2.685 5.580 1.00 0.00 C ATOM 306 O GLY A 23 -7.536 -2.745 5.121 1.00 0.00 O ATOM 0 H GLY A 23 -6.849 -2.202 7.409 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.712 -2.947 7.434 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.235 -1.293 7.107 1.00 0.00 H new ATOM 310 N TYR A 24 -9.763 -2.922 4.852 1.00 0.00 N ATOM 311 CA TYR A 24 -9.675 -3.278 3.441 1.00 0.00 C ATOM 312 C TYR A 24 -8.698 -2.362 2.709 1.00 0.00 C ATOM 313 O TYR A 24 -8.577 -1.179 3.030 1.00 0.00 O ATOM 314 CB TYR A 24 -11.055 -3.198 2.786 1.00 0.00 C ATOM 315 CG TYR A 24 -11.833 -4.492 2.854 1.00 0.00 C ATOM 316 CD1 TYR A 24 -12.012 -5.155 4.061 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.388 -5.053 1.710 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.722 -6.339 4.128 1.00 0.00 C ATOM 319 CE2 TYR A 24 -13.100 -6.235 1.767 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.264 -6.874 2.978 1.00 0.00 C ATOM 321 OH TYR A 24 -13.972 -8.053 3.039 1.00 0.00 O ATOM 0 H TYR A 24 -10.715 -2.874 5.216 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.307 -4.302 3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.633 -2.411 3.270 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.936 -2.910 1.742 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -11.589 -4.738 4.963 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.260 -4.556 0.760 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.852 -6.842 5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.526 -6.656 0.868 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.287 -8.292 2.142 1.00 0.00 H new ATOM 331 N LEU A 25 -8.003 -2.918 1.723 1.00 0.00 N ATOM 332 CA LEU A 25 -7.036 -2.153 0.942 1.00 0.00 C ATOM 333 C LEU A 25 -7.712 -1.469 -0.242 1.00 0.00 C ATOM 334 O LEU A 25 -8.675 -1.989 -0.805 1.00 0.00 O ATOM 335 CB LEU A 25 -5.915 -3.067 0.445 1.00 0.00 C ATOM 336 CG LEU A 25 -5.249 -3.948 1.503 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.756 -5.246 0.883 1.00 0.00 C ATOM 338 CD2 LEU A 25 -4.100 -3.204 2.170 1.00 0.00 C ATOM 0 H LEU A 25 -8.091 -3.895 1.445 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.611 -1.385 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.319 -3.713 -0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.147 -2.448 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.990 -4.191 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.285 -5.860 1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.599 -5.787 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.030 -5.023 0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.638 -3.846 2.920 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.359 -2.931 1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.480 -2.302 2.649 1.00 0.00 H new ATOM 350 N ILE A 26 -7.199 -0.301 -0.614 1.00 0.00 N ATOM 351 CA ILE A 26 -7.751 0.453 -1.733 1.00 0.00 C ATOM 352 C ILE A 26 -6.846 0.363 -2.957 1.00 0.00 C ATOM 353 O ILE A 26 -7.287 -0.016 -4.042 1.00 0.00 O ATOM 354 CB ILE A 26 -7.955 1.935 -1.368 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.932 2.064 -0.197 1.00 0.00 C ATOM 356 CG2 ILE A 26 -8.460 2.713 -2.574 1.00 0.00 C ATOM 357 CD1 ILE A 26 -8.274 1.916 1.157 1.00 0.00 C ATOM 0 H ILE A 26 -6.403 0.143 -0.157 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.718 0.008 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.996 2.355 -1.065 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.423 3.036 -0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.710 1.308 -0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.599 3.759 -2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.732 2.644 -3.383 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.411 2.295 -2.905 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.025 2.019 1.940 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.807 0.934 1.229 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.515 2.689 1.279 1.00 0.00 H new ATOM 369 N ASP A 27 -5.577 0.712 -2.774 1.00 0.00 N ATOM 370 CA ASP A 27 -4.607 0.668 -3.862 1.00 0.00 C ATOM 371 C ASP A 27 -3.901 -0.684 -3.906 1.00 0.00 C ATOM 372 O ASP A 27 -3.548 -1.176 -4.977 1.00 0.00 O ATOM 373 CB ASP A 27 -3.580 1.790 -3.704 1.00 0.00 C ATOM 374 CG ASP A 27 -3.042 2.274 -5.036 1.00 0.00 C ATOM 375 OD1 ASP A 27 -3.763 3.022 -5.730 1.00 0.00 O ATOM 376 OD2 ASP A 27 -1.901 1.905 -5.386 1.00 0.00 O ATOM 0 H ASP A 27 -5.196 1.029 -1.882 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.144 0.808 -4.800 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.038 2.626 -3.175 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.753 1.437 -3.088 1.00 0.00 H new ATOM 381 N ALA A 28 -3.696 -1.277 -2.734 1.00 0.00 N ATOM 382 CA ALA A 28 -3.033 -2.571 -2.639 1.00 0.00 C ATOM 383 C ALA A 28 -1.563 -2.465 -3.032 1.00 0.00 C ATOM 384 O ALA A 28 -1.092 -3.182 -3.916 1.00 0.00 O ATOM 385 CB ALA A 28 -3.743 -3.594 -3.513 1.00 0.00 C ATOM 0 H ALA A 28 -3.980 -0.881 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.082 -2.901 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.237 -4.556 -3.432 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.777 -3.699 -3.183 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.725 -3.261 -4.551 1.00 0.00 H new ATOM 391 N THR A 29 -0.842 -1.565 -2.370 1.00 0.00 N ATOM 392 CA THR A 29 0.574 -1.364 -2.652 1.00 0.00 C ATOM 393 C THR A 29 1.428 -2.417 -1.955 1.00 0.00 C ATOM 394 O THR A 29 1.534 -2.435 -0.729 1.00 0.00 O ATOM 395 CB THR A 29 1.041 0.035 -2.208 1.00 0.00 C ATOM 396 OG1 THR A 29 0.282 1.043 -2.885 1.00 0.00 O ATOM 397 CG2 THR A 29 2.522 0.228 -2.498 1.00 0.00 C ATOM 0 H THR A 29 -1.215 -0.964 -1.635 1.00 0.00 H new ATOM 0 HA THR A 29 0.698 -1.456 -3.731 1.00 0.00 H new ATOM 0 HB THR A 29 0.883 0.123 -1.133 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.885 1.610 -3.409 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.829 1.223 -2.176 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.099 -0.522 -1.958 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.700 0.122 -3.568 1.00 0.00 H new ATOM 405 N THR A 30 2.038 -3.295 -2.746 1.00 0.00 N ATOM 406 CA THR A 30 2.883 -4.353 -2.205 1.00 0.00 C ATOM 407 C THR A 30 4.350 -4.108 -2.539 1.00 0.00 C ATOM 408 O THR A 30 4.688 -3.755 -3.669 1.00 0.00 O ATOM 409 CB THR A 30 2.468 -5.734 -2.745 1.00 0.00 C ATOM 410 OG1 THR A 30 1.092 -5.987 -2.440 1.00 0.00 O ATOM 411 CG2 THR A 30 3.336 -6.832 -2.147 1.00 0.00 C ATOM 0 H THR A 30 1.963 -3.294 -3.763 1.00 0.00 H new ATOM 0 HA THR A 30 2.753 -4.341 -1.123 1.00 0.00 H new ATOM 0 HB THR A 30 2.605 -5.733 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.836 -6.867 -2.788 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.024 -7.798 -2.543 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.379 -6.653 -2.407 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.227 -6.832 -1.062 1.00 0.00 H new ATOM 419 N ILE A 31 5.217 -4.299 -1.550 1.00 0.00 N ATOM 420 CA ILE A 31 6.648 -4.101 -1.741 1.00 0.00 C ATOM 421 C ILE A 31 7.252 -5.225 -2.576 1.00 0.00 C ATOM 422 O ILE A 31 6.608 -6.244 -2.826 1.00 0.00 O ATOM 423 CB ILE A 31 7.390 -4.023 -0.393 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.642 -3.101 0.572 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.816 -3.537 -0.601 1.00 0.00 C ATOM 426 CD1 ILE A 31 7.222 -3.091 1.969 1.00 0.00 C ATOM 0 H ILE A 31 4.953 -4.591 -0.609 1.00 0.00 H new ATOM 0 HA ILE A 31 6.768 -3.155 -2.269 1.00 0.00 H new ATOM 0 HB ILE A 31 7.428 -5.021 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.654 -2.086 0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.598 -3.411 0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.327 -3.487 0.360 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.344 -4.229 -1.257 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.800 -2.546 -1.055 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.642 -2.416 2.599 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.185 -4.098 2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.257 -2.752 1.931 1.00 0.00 H new ATOM 438 N THR A 32 8.496 -5.033 -3.005 1.00 0.00 N ATOM 439 CA THR A 32 9.188 -6.030 -3.812 1.00 0.00 C ATOM 440 C THR A 32 10.292 -6.714 -3.013 1.00 0.00 C ATOM 441 O THR A 32 10.502 -7.920 -3.136 1.00 0.00 O ATOM 442 CB THR A 32 9.801 -5.401 -5.078 1.00 0.00 C ATOM 443 OG1 THR A 32 8.766 -4.858 -5.905 1.00 0.00 O ATOM 444 CG2 THR A 32 10.596 -6.432 -5.864 1.00 0.00 C ATOM 0 H THR A 32 9.044 -4.196 -2.807 1.00 0.00 H new ATOM 0 HA THR A 32 8.444 -6.770 -4.106 1.00 0.00 H new ATOM 0 HB THR A 32 10.476 -4.603 -4.770 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.164 -4.459 -6.707 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.019 -5.965 -6.753 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.401 -6.823 -5.241 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.939 -7.249 -6.161 1.00 0.00 H new ATOM 452 N GLU A 33 10.993 -5.935 -2.195 1.00 0.00 N ATOM 453 CA GLU A 33 12.075 -6.468 -1.376 1.00 0.00 C ATOM 454 C GLU A 33 11.587 -7.634 -0.520 1.00 0.00 C ATOM 455 O GLU A 33 11.963 -8.784 -0.746 1.00 0.00 O ATOM 456 CB GLU A 33 12.654 -5.371 -0.480 1.00 0.00 C ATOM 457 CG GLU A 33 14.097 -5.618 -0.071 1.00 0.00 C ATOM 458 CD GLU A 33 15.087 -5.177 -1.130 1.00 0.00 C ATOM 459 OE1 GLU A 33 14.696 -5.099 -2.314 1.00 0.00 O ATOM 460 OE2 GLU A 33 16.255 -4.909 -0.776 1.00 0.00 O ATOM 0 H GLU A 33 10.831 -4.934 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 33 12.856 -6.832 -2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.591 -4.416 -1.002 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.041 -5.285 0.417 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.303 -5.086 0.858 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.237 -6.680 0.132 1.00 0.00 H new ATOM 467 N CYS A 34 10.748 -7.327 0.464 1.00 0.00 N ATOM 468 CA CYS A 34 10.209 -8.347 1.355 1.00 0.00 C ATOM 469 C CYS A 34 8.934 -8.955 0.777 1.00 0.00 C ATOM 470 O CYS A 34 8.555 -10.075 1.122 1.00 0.00 O ATOM 471 CB CYS A 34 9.922 -7.749 2.734 1.00 0.00 C ATOM 472 SG CYS A 34 8.892 -6.248 2.694 1.00 0.00 S ATOM 0 H CYS A 34 10.427 -6.380 0.664 1.00 0.00 H new ATOM 0 HA CYS A 34 10.954 -9.136 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.426 -8.501 3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.869 -7.514 3.220 1.00 0.00 H new ATOM 0 HG CYS A 34 7.960 -6.337 3.596 1.00 0.00 H new ATOM 477 N LEU A 35 8.276 -8.209 -0.104 1.00 0.00 N ATOM 478 CA LEU A 35 7.043 -8.674 -0.731 1.00 0.00 C ATOM 479 C LEU A 35 5.887 -8.659 0.264 1.00 0.00 C ATOM 480 O LEU A 35 5.195 -9.662 0.442 1.00 0.00 O ATOM 481 CB LEU A 35 7.233 -10.086 -1.289 1.00 0.00 C ATOM 482 CG LEU A 35 6.482 -10.402 -2.583 1.00 0.00 C ATOM 483 CD1 LEU A 35 7.307 -9.992 -3.793 1.00 0.00 C ATOM 484 CD2 LEU A 35 6.134 -11.882 -2.649 1.00 0.00 C ATOM 0 H LEU A 35 8.575 -7.280 -0.400 1.00 0.00 H new ATOM 0 HA LEU A 35 6.802 -7.996 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.297 -10.247 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.922 -10.801 -0.528 1.00 0.00 H new ATOM 0 HG LEU A 35 5.554 -9.830 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.756 -10.225 -4.705 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.505 -8.921 -3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.251 -10.536 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.600 -12.089 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.049 -12.473 -2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 35 5.503 -12.146 -1.800 1.00 0.00 H new ATOM 496 N HIS A 36 5.683 -7.515 0.909 1.00 0.00 N ATOM 497 CA HIS A 36 4.608 -7.368 1.884 1.00 0.00 C ATOM 498 C HIS A 36 3.536 -6.411 1.371 1.00 0.00 C ATOM 499 O HIS A 36 3.842 -5.402 0.735 1.00 0.00 O ATOM 500 CB HIS A 36 5.164 -6.863 3.216 1.00 0.00 C ATOM 501 CG HIS A 36 5.894 -7.913 3.996 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.920 -7.623 4.870 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.739 -9.257 4.033 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.366 -8.744 5.409 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.666 -9.750 4.918 1.00 0.00 N ATOM 0 H HIS A 36 6.248 -6.676 0.774 1.00 0.00 H new ATOM 0 HA HIS A 36 4.153 -8.347 2.037 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.839 -6.028 3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.343 -6.478 3.821 1.00 0.00 H new ATOM 0 HD2 HIS A 36 5.020 -9.834 3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.167 -8.824 6.129 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.793 -10.733 5.157 1.00 0.00 H new ATOM 513 N THR A 37 2.277 -6.735 1.652 1.00 0.00 N ATOM 514 CA THR A 37 1.160 -5.905 1.218 1.00 0.00 C ATOM 515 C THR A 37 0.860 -4.811 2.235 1.00 0.00 C ATOM 516 O THR A 37 0.747 -5.076 3.432 1.00 0.00 O ATOM 517 CB THR A 37 -0.111 -6.747 0.996 1.00 0.00 C ATOM 518 OG1 THR A 37 0.156 -7.802 0.066 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.248 -5.881 0.475 1.00 0.00 C ATOM 0 H THR A 37 2.006 -7.566 2.178 1.00 0.00 H new ATOM 0 HA THR A 37 1.454 -5.447 0.273 1.00 0.00 H new ATOM 0 HB THR A 37 -0.409 -7.175 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.476 -7.421 -0.778 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.135 -6.496 0.326 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.469 -5.096 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.956 -5.429 -0.473 1.00 0.00 H new ATOM 527 N PHE A 38 0.732 -3.580 1.752 1.00 0.00 N ATOM 528 CA PHE A 38 0.445 -2.444 2.620 1.00 0.00 C ATOM 529 C PHE A 38 -0.272 -1.338 1.851 1.00 0.00 C ATOM 530 O PHE A 38 0.096 -1.012 0.722 1.00 0.00 O ATOM 531 CB PHE A 38 1.739 -1.900 3.229 1.00 0.00 C ATOM 532 CG PHE A 38 2.304 -2.772 4.314 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.604 -2.977 5.492 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.535 -3.388 4.155 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.122 -3.778 6.491 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.058 -4.191 5.151 1.00 0.00 C ATOM 537 CZ PHE A 38 3.350 -4.387 6.320 1.00 0.00 C ATOM 0 H PHE A 38 0.822 -3.343 0.764 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.209 -2.788 3.421 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.483 -1.787 2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.551 -0.906 3.634 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.642 -2.505 5.631 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.092 -3.239 3.242 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.567 -3.928 7.405 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.019 -4.664 5.015 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.756 -5.015 7.099 1.00 0.00 H new ATOM 547 N CYS A 39 -1.299 -0.765 2.469 1.00 0.00 N ATOM 548 CA CYS A 39 -2.070 0.303 1.844 1.00 0.00 C ATOM 549 C CYS A 39 -1.160 1.451 1.416 1.00 0.00 C ATOM 550 O CYS A 39 -0.394 1.984 2.219 1.00 0.00 O ATOM 551 CB CYS A 39 -3.141 0.818 2.808 1.00 0.00 C ATOM 552 SG CYS A 39 -4.050 -0.497 3.681 1.00 0.00 S ATOM 0 H CYS A 39 -1.617 -1.023 3.403 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.555 -0.103 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.669 1.469 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.852 1.429 2.252 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.758 -0.459 4.947 1.00 0.00 H new ATOM 557 N LYS A 40 -1.251 1.828 0.145 1.00 0.00 N ATOM 558 CA LYS A 40 -0.439 2.913 -0.391 1.00 0.00 C ATOM 559 C LYS A 40 -0.290 4.037 0.629 1.00 0.00 C ATOM 560 O LYS A 40 0.820 4.484 0.916 1.00 0.00 O ATOM 561 CB LYS A 40 -1.064 3.458 -1.678 1.00 0.00 C ATOM 562 CG LYS A 40 -0.057 4.090 -2.623 1.00 0.00 C ATOM 563 CD LYS A 40 0.006 5.597 -2.444 1.00 0.00 C ATOM 564 CE LYS A 40 0.971 6.236 -3.431 1.00 0.00 C ATOM 565 NZ LYS A 40 0.282 6.676 -4.675 1.00 0.00 N ATOM 0 H LYS A 40 -1.880 1.397 -0.533 1.00 0.00 H new ATOM 0 HA LYS A 40 0.551 2.515 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.576 2.646 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.821 4.198 -1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.929 3.660 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.327 3.856 -3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.989 6.022 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.317 5.831 -1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.456 7.092 -2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.757 5.524 -3.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.974 7.106 -5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.159 5.855 -5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.451 7.375 -4.437 1.00 0.00 H new ATOM 579 N SER A 41 -1.415 4.488 1.175 1.00 0.00 N ATOM 580 CA SER A 41 -1.409 5.561 2.162 1.00 0.00 C ATOM 581 C SER A 41 -0.646 5.143 3.415 1.00 0.00 C ATOM 582 O SER A 41 0.185 5.892 3.930 1.00 0.00 O ATOM 583 CB SER A 41 -2.842 5.952 2.530 1.00 0.00 C ATOM 584 OG SER A 41 -3.441 6.721 1.502 1.00 0.00 O ATOM 0 H SER A 41 -2.342 4.127 0.950 1.00 0.00 H new ATOM 0 HA SER A 41 -0.906 6.422 1.723 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.433 5.054 2.708 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.840 6.521 3.460 1.00 0.00 H new ATOM 0 HG SER A 41 -4.356 6.957 1.761 1.00 0.00 H new ATOM 590 N CYS A 42 -0.935 3.940 3.902 1.00 0.00 N ATOM 591 CA CYS A 42 -0.278 3.420 5.095 1.00 0.00 C ATOM 592 C CYS A 42 1.235 3.364 4.902 1.00 0.00 C ATOM 593 O CYS A 42 1.985 4.037 5.609 1.00 0.00 O ATOM 594 CB CYS A 42 -0.812 2.026 5.429 1.00 0.00 C ATOM 595 SG CYS A 42 -2.405 2.032 6.314 1.00 0.00 S ATOM 0 H CYS A 42 -1.620 3.307 3.488 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.496 4.094 5.923 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.925 1.461 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.074 1.501 6.035 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.765 0.809 6.568 1.00 0.00 H new ATOM 600 N ILE A 43 1.674 2.559 3.942 1.00 0.00 N ATOM 601 CA ILE A 43 3.096 2.416 3.655 1.00 0.00 C ATOM 602 C ILE A 43 3.771 3.778 3.533 1.00 0.00 C ATOM 603 O ILE A 43 4.898 3.968 3.991 1.00 0.00 O ATOM 604 CB ILE A 43 3.332 1.620 2.358 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.831 1.421 2.122 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.695 2.334 1.175 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.483 0.496 3.126 1.00 0.00 C ATOM 0 H ILE A 43 1.065 1.995 3.349 1.00 0.00 H new ATOM 0 HA ILE A 43 3.533 1.870 4.491 1.00 0.00 H new ATOM 0 HB ILE A 43 2.866 0.640 2.460 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.983 1.021 1.119 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.328 2.390 2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.870 1.759 0.266 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.622 2.430 1.343 1.00 0.00 H new ATOM 0 HG23 ILE A 43 3.135 3.325 1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.545 0.401 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.363 0.905 4.129 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.012 -0.486 3.076 1.00 0.00 H new ATOM 619 N VAL A 44 3.073 4.725 2.913 1.00 0.00 N ATOM 620 CA VAL A 44 3.603 6.071 2.733 1.00 0.00 C ATOM 621 C VAL A 44 3.551 6.861 4.036 1.00 0.00 C ATOM 622 O VAL A 44 4.415 7.697 4.302 1.00 0.00 O ATOM 623 CB VAL A 44 2.827 6.839 1.647 1.00 0.00 C ATOM 624 CG1 VAL A 44 3.188 8.317 1.677 1.00 0.00 C ATOM 625 CG2 VAL A 44 3.099 6.243 0.275 1.00 0.00 C ATOM 0 H VAL A 44 2.139 4.584 2.527 1.00 0.00 H new ATOM 0 HA VAL A 44 4.641 5.963 2.419 1.00 0.00 H new ATOM 0 HB VAL A 44 1.761 6.746 1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.630 8.844 0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.936 8.733 2.652 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.257 8.434 1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.542 6.798 -0.480 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.165 6.303 0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.785 5.199 0.263 1.00 0.00 H new ATOM 635 N ARG A 45 2.531 6.592 4.844 1.00 0.00 N ATOM 636 CA ARG A 45 2.365 7.278 6.119 1.00 0.00 C ATOM 637 C ARG A 45 3.340 6.736 7.160 1.00 0.00 C ATOM 638 O ARG A 45 3.701 7.431 8.110 1.00 0.00 O ATOM 639 CB ARG A 45 0.928 7.125 6.622 1.00 0.00 C ATOM 640 CG ARG A 45 0.510 8.203 7.609 1.00 0.00 C ATOM 641 CD ARG A 45 -1.002 8.361 7.653 1.00 0.00 C ATOM 642 NE ARG A 45 -1.623 7.429 8.591 1.00 0.00 N ATOM 643 CZ ARG A 45 -2.320 7.812 9.655 1.00 0.00 C ATOM 644 NH1 ARG A 45 -2.485 9.102 9.914 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.855 6.904 10.461 1.00 0.00 N ATOM 0 H ARG A 45 1.807 5.904 4.638 1.00 0.00 H new ATOM 0 HA ARG A 45 2.578 8.336 5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.250 7.143 5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.820 6.149 7.095 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.880 7.951 8.603 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.968 9.152 7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.251 9.383 7.939 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.412 8.199 6.656 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.515 6.429 8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.076 9.803 9.296 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.021 9.394 10.732 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.731 5.911 10.264 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.390 7.199 11.278 1.00 0.00 H new ATOM 659 N HIS A 46 3.761 5.489 6.975 1.00 0.00 N ATOM 660 CA HIS A 46 4.695 4.852 7.897 1.00 0.00 C ATOM 661 C HIS A 46 6.124 5.315 7.630 1.00 0.00 C ATOM 662 O HIS A 46 6.959 5.336 8.534 1.00 0.00 O ATOM 663 CB HIS A 46 4.608 3.331 7.775 1.00 0.00 C ATOM 664 CG HIS A 46 5.330 2.600 8.865 1.00 0.00 C ATOM 665 ND1 HIS A 46 4.866 2.531 10.161 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.490 1.902 8.845 1.00 0.00 C ATOM 667 CE1 HIS A 46 5.710 1.824 10.892 1.00 0.00 C ATOM 668 NE2 HIS A 46 6.704 1.431 10.116 1.00 0.00 N ATOM 0 H HIS A 46 3.470 4.899 6.195 1.00 0.00 H new ATOM 0 HA HIS A 46 4.421 5.144 8.911 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.559 3.034 7.782 1.00 0.00 H new ATOM 0 HB3 HIS A 46 5.019 3.028 6.812 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.128 1.745 7.988 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.605 1.605 11.944 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.501 0.869 10.413 1.00 0.00 H new ATOM 676 N PHE A 47 6.397 5.684 6.383 1.00 0.00 N ATOM 677 CA PHE A 47 7.726 6.145 5.997 1.00 0.00 C ATOM 678 C PHE A 47 8.024 7.515 6.600 1.00 0.00 C ATOM 679 O PHE A 47 9.182 7.875 6.809 1.00 0.00 O ATOM 680 CB PHE A 47 7.842 6.211 4.472 1.00 0.00 C ATOM 681 CG PHE A 47 8.028 4.867 3.827 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.911 3.943 4.361 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.318 4.528 2.686 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.084 2.706 3.770 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.486 3.292 2.091 1.00 0.00 C ATOM 686 CZ PHE A 47 8.371 2.380 2.633 1.00 0.00 C ATOM 0 H PHE A 47 5.717 5.673 5.623 1.00 0.00 H new ATOM 0 HA PHE A 47 8.456 5.432 6.381 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.944 6.679 4.067 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.683 6.852 4.207 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.471 4.192 5.250 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.626 5.238 2.257 1.00 0.00 H new ATOM 0 HE1 PHE A 47 9.776 1.995 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.926 3.039 1.203 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.505 1.414 2.169 1.00 0.00 H new ATOM 696 N TYR A 48 6.969 8.274 6.878 1.00 0.00 N ATOM 697 CA TYR A 48 7.117 9.605 7.454 1.00 0.00 C ATOM 698 C TYR A 48 7.713 9.528 8.856 1.00 0.00 C ATOM 699 O TYR A 48 8.550 10.350 9.233 1.00 0.00 O ATOM 700 CB TYR A 48 5.763 10.315 7.502 1.00 0.00 C ATOM 701 CG TYR A 48 5.455 11.116 6.257 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.139 12.293 5.978 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.480 10.697 5.361 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.861 13.029 4.842 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.196 11.426 4.222 1.00 0.00 C ATOM 706 CZ TYR A 48 4.889 12.591 3.967 1.00 0.00 C ATOM 707 OH TYR A 48 4.609 13.320 2.834 1.00 0.00 O ATOM 0 H TYR A 48 6.003 7.990 6.714 1.00 0.00 H new ATOM 0 HA TYR A 48 7.797 10.175 6.820 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.978 9.573 7.650 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.741 10.979 8.366 1.00 0.00 H new ATOM 0 HD1 TYR A 48 6.901 12.639 6.661 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.935 9.786 5.558 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.402 13.942 4.640 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.435 11.085 3.535 1.00 0.00 H new ATOM 0 HH TYR A 48 3.900 12.874 2.325 1.00 0.00 H new ATOM 717 N TYR A 49 7.278 8.536 9.624 1.00 0.00 N ATOM 718 CA TYR A 49 7.766 8.351 10.985 1.00 0.00 C ATOM 719 C TYR A 49 8.956 7.396 11.012 1.00 0.00 C ATOM 720 O TYR A 49 9.945 7.638 11.705 1.00 0.00 O ATOM 721 CB TYR A 49 6.649 7.817 11.883 1.00 0.00 C ATOM 722 CG TYR A 49 5.368 8.615 11.794 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.271 9.878 12.366 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.253 8.107 11.138 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.103 10.610 12.288 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.081 8.832 11.054 1.00 0.00 C ATOM 727 CZ TYR A 49 3.010 10.083 11.631 1.00 0.00 C ATOM 728 OH TYR A 49 1.845 10.810 11.550 1.00 0.00 O ATOM 0 H TYR A 49 6.587 7.847 9.327 1.00 0.00 H new ATOM 0 HA TYR A 49 8.092 9.321 11.361 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.442 6.781 11.614 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.995 7.815 12.917 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.124 10.294 12.881 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.304 7.128 10.686 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.045 11.590 12.739 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.225 8.422 10.539 1.00 0.00 H new ATOM 0 HH TYR A 49 1.173 10.297 11.054 1.00 0.00 H new ATOM 738 N SER A 50 8.852 6.310 10.253 1.00 0.00 N ATOM 739 CA SER A 50 9.917 5.316 10.191 1.00 0.00 C ATOM 740 C SER A 50 10.223 4.937 8.745 1.00 0.00 C ATOM 741 O SER A 50 9.373 4.393 8.042 1.00 0.00 O ATOM 742 CB SER A 50 9.525 4.068 10.986 1.00 0.00 C ATOM 743 OG SER A 50 10.547 3.088 10.931 1.00 0.00 O ATOM 0 H SER A 50 8.041 6.096 9.672 1.00 0.00 H new ATOM 0 HA SER A 50 10.814 5.752 10.631 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.332 4.340 12.024 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.598 3.655 10.587 1.00 0.00 H new ATOM 0 HG SER A 50 10.274 2.301 11.447 1.00 0.00 H new ATOM 749 N ASN A 51 11.444 5.228 8.310 1.00 0.00 N ATOM 750 CA ASN A 51 11.863 4.919 6.947 1.00 0.00 C ATOM 751 C ASN A 51 12.153 3.429 6.793 1.00 0.00 C ATOM 752 O ASN A 51 13.144 3.040 6.175 1.00 0.00 O ATOM 753 CB ASN A 51 13.105 5.732 6.577 1.00 0.00 C ATOM 754 CG ASN A 51 14.280 5.443 7.491 1.00 0.00 C ATOM 755 OD1 ASN A 51 14.348 5.948 8.612 1.00 0.00 O ATOM 756 ND2 ASN A 51 15.213 4.626 7.015 1.00 0.00 N ATOM 0 H ASN A 51 12.161 5.677 8.880 1.00 0.00 H new ATOM 0 HA ASN A 51 11.049 5.185 6.273 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.387 5.511 5.547 1.00 0.00 H new ATOM 0 HB3 ASN A 51 12.867 6.795 6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 51 16.027 4.394 7.585 1.00 0.00 H new ATOM 0 HD22 ASN A 51 15.116 4.230 6.080 1.00 0.00 H new ATOM 763 N ARG A 52 11.280 2.600 7.357 1.00 0.00 N ATOM 764 CA ARG A 52 11.442 1.153 7.282 1.00 0.00 C ATOM 765 C ARG A 52 10.090 0.463 7.126 1.00 0.00 C ATOM 766 O ARG A 52 9.051 1.119 7.049 1.00 0.00 O ATOM 767 CB ARG A 52 12.152 0.633 8.533 1.00 0.00 C ATOM 768 CG ARG A 52 13.657 0.845 8.512 1.00 0.00 C ATOM 769 CD ARG A 52 14.211 1.043 9.915 1.00 0.00 C ATOM 770 NE ARG A 52 14.189 -0.193 10.692 1.00 0.00 N ATOM 771 CZ ARG A 52 15.001 -0.432 11.716 1.00 0.00 C ATOM 772 NH1 ARG A 52 15.894 0.476 12.084 1.00 0.00 N ATOM 773 NH2 ARG A 52 14.920 -1.582 12.374 1.00 0.00 N ATOM 0 H ARG A 52 10.454 2.906 7.871 1.00 0.00 H new ATOM 0 HA ARG A 52 12.050 0.924 6.407 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.736 1.130 9.409 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.945 -0.432 8.642 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.140 -0.014 8.047 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.895 1.715 7.900 1.00 0.00 H new ATOM 0 HD2 ARG A 52 15.234 1.413 9.852 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.628 1.806 10.431 1.00 0.00 H new ATOM 0 HE ARG A 52 13.513 -0.912 10.435 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.959 1.361 11.581 1.00 0.00 H new ATOM 0 HH12 ARG A 52 16.516 0.290 12.871 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.234 -2.283 12.094 1.00 0.00 H new ATOM 0 HH22 ARG A 52 15.544 -1.765 13.160 1.00 0.00 H new ATOM 787 N CYS A 53 10.112 -0.865 7.081 1.00 0.00 N ATOM 788 CA CYS A 53 8.890 -1.646 6.933 1.00 0.00 C ATOM 789 C CYS A 53 8.367 -2.101 8.293 1.00 0.00 C ATOM 790 O CYS A 53 9.109 -2.615 9.131 1.00 0.00 O ATOM 791 CB CYS A 53 9.141 -2.862 6.039 1.00 0.00 C ATOM 792 SG CYS A 53 7.630 -3.764 5.570 1.00 0.00 S ATOM 0 H CYS A 53 10.963 -1.423 7.145 1.00 0.00 H new ATOM 0 HA CYS A 53 8.137 -1.010 6.467 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.652 -2.535 5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.814 -3.546 6.555 1.00 0.00 H new ATOM 0 HG CYS A 53 6.833 -2.968 4.921 1.00 0.00 H new ATOM 797 N PRO A 54 7.060 -1.907 8.520 1.00 0.00 N ATOM 798 CA PRO A 54 6.408 -2.291 9.775 1.00 0.00 C ATOM 799 C PRO A 54 6.313 -3.803 9.941 1.00 0.00 C ATOM 800 O PRO A 54 5.705 -4.298 10.891 1.00 0.00 O ATOM 801 CB PRO A 54 5.011 -1.677 9.652 1.00 0.00 C ATOM 802 CG PRO A 54 4.773 -1.569 8.186 1.00 0.00 C ATOM 803 CD PRO A 54 6.116 -1.299 7.567 1.00 0.00 C ATOM 0 HA PRO A 54 6.965 -1.945 10.646 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.259 -2.305 10.130 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.964 -0.700 10.134 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.340 -2.488 7.792 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.072 -0.765 7.963 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.200 -1.748 6.577 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.296 -0.231 7.449 1.00 0.00 H new ATOM 811 N LYS A 55 6.917 -4.535 9.010 1.00 0.00 N ATOM 812 CA LYS A 55 6.902 -5.992 9.053 1.00 0.00 C ATOM 813 C LYS A 55 8.311 -6.545 9.241 1.00 0.00 C ATOM 814 O LYS A 55 8.645 -7.074 10.302 1.00 0.00 O ATOM 815 CB LYS A 55 6.290 -6.554 7.768 1.00 0.00 C ATOM 816 CG LYS A 55 5.720 -7.953 7.927 1.00 0.00 C ATOM 817 CD LYS A 55 4.535 -8.181 7.003 1.00 0.00 C ATOM 818 CE LYS A 55 3.219 -7.855 7.694 1.00 0.00 C ATOM 819 NZ LYS A 55 2.052 -8.402 6.949 1.00 0.00 N ATOM 0 H LYS A 55 7.423 -4.142 8.216 1.00 0.00 H new ATOM 0 HA LYS A 55 6.293 -6.299 9.903 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.499 -5.885 7.429 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.052 -6.567 6.988 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.495 -8.689 7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.411 -8.106 8.961 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.643 -7.562 6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.526 -9.219 6.671 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.229 -8.263 8.705 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.116 -6.774 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.174 -8.159 7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.028 -7.993 5.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.137 -9.436 6.881 1.00 0.00 H new ATOM 833 N CYS A 56 9.135 -6.419 8.206 1.00 0.00 N ATOM 834 CA CYS A 56 10.508 -6.905 8.257 1.00 0.00 C ATOM 835 C CYS A 56 11.439 -5.845 8.837 1.00 0.00 C ATOM 836 O CYS A 56 12.478 -6.164 9.413 1.00 0.00 O ATOM 837 CB CYS A 56 10.982 -7.305 6.858 1.00 0.00 C ATOM 838 SG CYS A 56 10.575 -6.093 5.560 1.00 0.00 S ATOM 0 H CYS A 56 8.875 -5.984 7.321 1.00 0.00 H new ATOM 0 HA CYS A 56 10.533 -7.780 8.906 1.00 0.00 H new ATOM 0 HB2 CYS A 56 12.062 -7.449 6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.537 -8.265 6.596 1.00 0.00 H new ATOM 0 HG CYS A 56 9.634 -6.570 4.800 1.00 0.00 H new ATOM 843 N ASN A 57 11.058 -4.581 8.681 1.00 0.00 N ATOM 844 CA ASN A 57 11.858 -3.473 9.190 1.00 0.00 C ATOM 845 C ASN A 57 13.085 -3.241 8.313 1.00 0.00 C ATOM 846 O ASN A 57 14.216 -3.229 8.802 1.00 0.00 O ATOM 847 CB ASN A 57 12.291 -3.749 10.631 1.00 0.00 C ATOM 848 CG ASN A 57 11.204 -4.427 11.442 1.00 0.00 C ATOM 849 OD1 ASN A 57 10.048 -4.005 11.425 1.00 0.00 O ATOM 850 ND2 ASN A 57 11.572 -5.483 12.158 1.00 0.00 N ATOM 0 H ASN A 57 10.200 -4.299 8.206 1.00 0.00 H new ATOM 0 HA ASN A 57 11.243 -2.573 9.169 1.00 0.00 H new ATOM 0 HB2 ASN A 57 13.182 -4.377 10.626 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.566 -2.810 11.111 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.884 -5.980 12.724 1.00 0.00 H new ATOM 0 HD22 ASN A 57 12.542 -5.797 12.142 1.00 0.00 H new ATOM 857 N ILE A 58 12.854 -3.058 7.018 1.00 0.00 N ATOM 858 CA ILE A 58 13.940 -2.825 6.074 1.00 0.00 C ATOM 859 C ILE A 58 13.833 -1.441 5.444 1.00 0.00 C ATOM 860 O ILE A 58 12.758 -1.024 5.013 1.00 0.00 O ATOM 861 CB ILE A 58 13.953 -3.886 4.957 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.679 -3.788 4.116 1.00 0.00 C ATOM 863 CG2 ILE A 58 14.096 -5.279 5.552 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.633 -4.775 2.971 1.00 0.00 C ATOM 0 H ILE A 58 11.924 -3.067 6.598 1.00 0.00 H new ATOM 0 HA ILE A 58 14.869 -2.893 6.639 1.00 0.00 H new ATOM 0 HB ILE A 58 14.809 -3.700 4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.815 -3.951 4.760 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.594 -2.777 3.717 1.00 0.00 H new ATOM 0 HG21 ILE A 58 14.104 -6.018 4.751 1.00 0.00 H new ATOM 0 HG22 ILE A 58 15.029 -5.341 6.112 1.00 0.00 H new ATOM 0 HG23 ILE A 58 13.258 -5.477 6.220 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.702 -4.648 2.419 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.477 -4.599 2.305 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.687 -5.790 3.364 1.00 0.00 H new ATOM 876 N VAL A 59 14.957 -0.732 5.391 1.00 0.00 N ATOM 877 CA VAL A 59 14.991 0.605 4.810 1.00 0.00 C ATOM 878 C VAL A 59 14.507 0.588 3.364 1.00 0.00 C ATOM 879 O VAL A 59 15.281 0.328 2.442 1.00 0.00 O ATOM 880 CB VAL A 59 16.410 1.202 4.858 1.00 0.00 C ATOM 881 CG1 VAL A 59 16.436 2.570 4.195 1.00 0.00 C ATOM 882 CG2 VAL A 59 16.902 1.287 6.295 1.00 0.00 C ATOM 0 H VAL A 59 15.856 -1.062 5.743 1.00 0.00 H new ATOM 0 HA VAL A 59 14.323 1.227 5.406 1.00 0.00 H new ATOM 0 HB VAL A 59 17.082 0.545 4.306 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.447 2.976 4.238 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.127 2.476 3.154 1.00 0.00 H new ATOM 0 HG13 VAL A 59 15.753 3.240 4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 59 17.906 1.711 6.311 1.00 0.00 H new ATOM 0 HG22 VAL A 59 16.230 1.922 6.873 1.00 0.00 H new ATOM 0 HG23 VAL A 59 16.923 0.289 6.732 1.00 0.00 H new ATOM 892 N VAL A 60 13.222 0.868 3.172 1.00 0.00 N ATOM 893 CA VAL A 60 12.634 0.888 1.838 1.00 0.00 C ATOM 894 C VAL A 60 12.752 2.270 1.205 1.00 0.00 C ATOM 895 O VAL A 60 11.858 3.105 1.341 1.00 0.00 O ATOM 896 CB VAL A 60 11.151 0.476 1.872 1.00 0.00 C ATOM 897 CG1 VAL A 60 10.515 0.655 0.502 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.008 -0.961 2.351 1.00 0.00 C ATOM 0 H VAL A 60 12.568 1.084 3.924 1.00 0.00 H new ATOM 0 HA VAL A 60 13.190 0.168 1.237 1.00 0.00 H new ATOM 0 HB VAL A 60 10.629 1.124 2.576 1.00 0.00 H new ATOM 0 HG11 VAL A 60 9.467 0.359 0.546 1.00 0.00 H new ATOM 0 HG12 VAL A 60 10.584 1.701 0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.037 0.034 -0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 60 9.953 -1.235 2.369 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.544 -1.625 1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.424 -1.053 3.354 1.00 0.00 H new