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 99:sc= 1.05 USER MOD Set 1.2: A 21 CYS SG : rot -106:sc= 0.628 USER MOD Set 1.3: A 39 CYS SG : rot 104:sc= -2.65! USER MOD Set 1.4: A 42 CYS SG : rot -170:sc= -0.289 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 34 CYS SG : rot -157:sc= 0.734 USER MOD Set 3.2: A 36 HIS : no HE2:sc= -5.24! C(o=-10!,f=-13!) USER MOD Set 3.3: A 53 CYS SG : rot 169:sc= -0.386 USER MOD Set 3.4: A 56 CYS SG : rot -117:sc= -5.4! USER MOD Set 4.1: A 19 SER OG : rot 179:sc= 0.00814 USER MOD Set 4.2: A 55 LYS NZ :NH3+ -172:sc= 0.0125 (180deg=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 -7: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= -0.212 USER MOD Single : A 46 HIS : no HD1:sc= -3.28! K(o=-3.3!,f=-1.3) 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= -0.102 K(o=-0.1,f=-1.2!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -5.946 -7.865 3.582 1.00 0.00 N ATOM 213 CA LEU A 17 -6.053 -7.047 4.785 1.00 0.00 C ATOM 214 C LEU A 17 -4.804 -6.193 4.976 1.00 0.00 C ATOM 215 O LEU A 17 -3.907 -6.188 4.132 1.00 0.00 O ATOM 216 CB LEU A 17 -6.270 -7.935 6.012 1.00 0.00 C ATOM 217 CG LEU A 17 -7.678 -8.505 6.188 1.00 0.00 C ATOM 218 CD1 LEU A 17 -7.717 -9.482 7.352 1.00 0.00 C ATOM 219 CD2 LEU A 17 -8.685 -7.383 6.397 1.00 0.00 C ATOM 0 HA LEU A 17 -6.910 -6.384 4.668 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.567 -8.766 5.963 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.020 -7.358 6.902 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.947 -9.044 5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.727 -9.877 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.025 -10.302 7.162 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.427 -8.968 8.268 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.682 -7.807 6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.419 -6.816 7.289 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.677 -6.721 5.531 1.00 0.00 H new ATOM 231 N CYS A 18 -4.752 -5.472 6.091 1.00 0.00 N ATOM 232 CA CYS A 18 -3.612 -4.615 6.395 1.00 0.00 C ATOM 233 C CYS A 18 -2.979 -5.003 7.727 1.00 0.00 C ATOM 234 O CYS A 18 -3.554 -5.770 8.500 1.00 0.00 O ATOM 235 CB CYS A 18 -4.046 -3.148 6.432 1.00 0.00 C ATOM 236 SG CYS A 18 -2.665 -1.962 6.381 1.00 0.00 S ATOM 0 H CYS A 18 -5.486 -5.464 6.799 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.870 -4.748 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.708 -2.955 5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.626 -2.975 7.338 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.517 -1.520 5.167 1.00 0.00 H new ATOM 241 N SER A 19 -1.791 -4.469 7.990 1.00 0.00 N ATOM 242 CA SER A 19 -1.077 -4.762 9.227 1.00 0.00 C ATOM 243 C SER A 19 -1.030 -3.534 10.131 1.00 0.00 C ATOM 244 O SER A 19 -0.889 -3.652 11.349 1.00 0.00 O ATOM 245 CB SER A 19 0.344 -5.238 8.921 1.00 0.00 C ATOM 246 OG SER A 19 0.347 -6.198 7.878 1.00 0.00 O ATOM 0 H SER A 19 -1.302 -3.831 7.362 1.00 0.00 H new ATOM 0 HA SER A 19 -1.614 -5.555 9.748 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.963 -4.387 8.638 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.787 -5.670 9.818 1.00 0.00 H new ATOM 0 HG SER A 19 1.268 -6.473 7.689 1.00 0.00 H new ATOM 252 N ILE A 20 -1.148 -2.357 9.527 1.00 0.00 N ATOM 253 CA ILE A 20 -1.121 -1.107 10.276 1.00 0.00 C ATOM 254 C ILE A 20 -2.518 -0.717 10.747 1.00 0.00 C ATOM 255 O ILE A 20 -2.739 -0.470 11.932 1.00 0.00 O ATOM 256 CB ILE A 20 -0.536 0.042 9.434 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.896 -0.288 9.006 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.573 1.345 10.217 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.425 0.618 7.917 1.00 0.00 C ATOM 0 H ILE A 20 -1.263 -2.243 8.520 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.481 -1.273 11.143 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.145 0.162 8.538 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.551 -0.219 9.874 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.934 -1.321 8.659 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.156 2.147 9.608 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.604 1.585 10.476 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.015 1.238 11.129 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.444 0.326 7.664 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.793 0.532 7.033 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.420 1.650 8.268 1.00 0.00 H new ATOM 271 N CYS A 21 -3.459 -0.666 9.810 1.00 0.00 N ATOM 272 CA CYS A 21 -4.836 -0.308 10.127 1.00 0.00 C ATOM 273 C CYS A 21 -5.767 -1.500 9.930 1.00 0.00 C ATOM 274 O CYS A 21 -6.986 -1.377 10.050 1.00 0.00 O ATOM 275 CB CYS A 21 -5.295 0.862 9.255 1.00 0.00 C ATOM 276 SG CYS A 21 -5.631 0.410 7.522 1.00 0.00 S ATOM 0 H CYS A 21 -3.293 -0.868 8.824 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.875 -0.008 11.174 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.198 1.292 9.689 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.530 1.638 9.275 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.676 0.860 6.763 1.00 0.00 H new ATOM 281 N LYS A 22 -5.185 -2.655 9.626 1.00 0.00 N ATOM 282 CA LYS A 22 -5.960 -3.872 9.413 1.00 0.00 C ATOM 283 C LYS A 22 -7.216 -3.580 8.598 1.00 0.00 C ATOM 284 O LYS A 22 -8.230 -4.262 8.737 1.00 0.00 O ATOM 285 CB LYS A 22 -6.345 -4.498 10.756 1.00 0.00 C ATOM 286 CG LYS A 22 -5.339 -5.518 11.261 1.00 0.00 C ATOM 287 CD LYS A 22 -5.299 -5.557 12.780 1.00 0.00 C ATOM 288 CE LYS A 22 -6.289 -6.568 13.338 1.00 0.00 C ATOM 289 NZ LYS A 22 -6.532 -6.362 14.792 1.00 0.00 N ATOM 0 H LYS A 22 -4.177 -2.774 9.521 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.341 -4.575 8.856 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.452 -3.707 11.499 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.319 -4.978 10.658 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.597 -6.505 10.877 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.349 -5.275 10.876 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.292 -5.811 13.112 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.526 -4.567 13.177 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.232 -6.489 12.797 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.910 -7.577 13.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.212 -7.071 15.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.637 -6.462 15.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.918 -5.409 14.948 1.00 0.00 H new ATOM 303 N GLY A 23 -7.140 -2.562 7.746 1.00 0.00 N ATOM 304 CA GLY A 23 -8.277 -2.200 6.920 1.00 0.00 C ATOM 305 C GLY A 23 -8.117 -2.652 5.482 1.00 0.00 C ATOM 306 O GLY A 23 -7.053 -3.131 5.089 1.00 0.00 O ATOM 0 H GLY A 23 -6.312 -1.982 7.613 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.181 -2.642 7.338 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.410 -1.118 6.945 1.00 0.00 H new ATOM 310 N TYR A 24 -9.177 -2.503 4.695 1.00 0.00 N ATOM 311 CA TYR A 24 -9.151 -2.904 3.294 1.00 0.00 C ATOM 312 C TYR A 24 -8.122 -2.091 2.514 1.00 0.00 C ATOM 313 O TYR A 24 -7.920 -0.905 2.778 1.00 0.00 O ATOM 314 CB TYR A 24 -10.535 -2.732 2.666 1.00 0.00 C ATOM 315 CG TYR A 24 -11.405 -3.964 2.770 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.593 -4.605 3.989 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.038 -4.488 1.650 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.386 -5.732 4.089 1.00 0.00 C ATOM 319 CE2 TYR A 24 -12.834 -5.614 1.741 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.005 -6.232 2.962 1.00 0.00 C ATOM 321 OH TYR A 24 -13.796 -7.354 3.056 1.00 0.00 O ATOM 0 H TYR A 24 -10.065 -2.107 5.004 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.867 -3.955 3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.043 -1.897 3.149 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.417 -2.468 1.615 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -11.111 -4.215 4.873 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -11.906 -4.007 0.692 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.520 -6.219 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.320 -6.008 0.860 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.158 -7.574 2.172 1.00 0.00 H new ATOM 331 N LEU A 25 -7.473 -2.738 1.552 1.00 0.00 N ATOM 332 CA LEU A 25 -6.465 -2.077 0.731 1.00 0.00 C ATOM 333 C LEU A 25 -7.099 -1.436 -0.500 1.00 0.00 C ATOM 334 O LEU A 25 -7.799 -2.099 -1.265 1.00 0.00 O ATOM 335 CB LEU A 25 -5.391 -3.078 0.303 1.00 0.00 C ATOM 336 CG LEU A 25 -4.819 -3.963 1.410 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.308 -5.275 0.835 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.708 -3.237 2.154 1.00 0.00 C ATOM 0 H LEU A 25 -7.627 -3.720 1.322 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.003 -1.292 1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.811 -3.723 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.570 -2.526 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.617 -4.186 2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.905 -5.892 1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.128 -5.803 0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.524 -5.072 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.313 -3.883 2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.909 -2.982 1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.105 -2.325 2.600 1.00 0.00 H new ATOM 350 N ILE A 26 -6.846 -0.145 -0.685 1.00 0.00 N ATOM 351 CA ILE A 26 -7.389 0.584 -1.824 1.00 0.00 C ATOM 352 C ILE A 26 -6.448 0.512 -3.022 1.00 0.00 C ATOM 353 O ILE A 26 -6.852 0.128 -4.120 1.00 0.00 O ATOM 354 CB ILE A 26 -7.647 2.062 -1.476 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.572 2.169 -0.262 1.00 0.00 C ATOM 356 CG2 ILE A 26 -8.246 2.791 -2.670 1.00 0.00 C ATOM 357 CD1 ILE A 26 -10.005 1.787 -0.558 1.00 0.00 C ATOM 0 H ILE A 26 -6.268 0.418 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.336 0.109 -2.080 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.696 2.532 -1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.191 1.528 0.533 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.548 3.192 0.114 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.423 3.834 -2.408 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.555 2.740 -3.512 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.190 2.322 -2.947 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.603 1.887 0.348 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.405 2.444 -1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.042 0.754 -0.905 1.00 0.00 H new ATOM 369 N ASP A 27 -5.191 0.882 -2.803 1.00 0.00 N ATOM 370 CA ASP A 27 -4.191 0.857 -3.863 1.00 0.00 C ATOM 371 C ASP A 27 -3.460 -0.481 -3.889 1.00 0.00 C ATOM 372 O ASP A 27 -3.007 -0.932 -4.941 1.00 0.00 O ATOM 373 CB ASP A 27 -3.188 1.997 -3.675 1.00 0.00 C ATOM 374 CG ASP A 27 -2.496 2.379 -4.968 1.00 0.00 C ATOM 375 OD1 ASP A 27 -3.172 2.402 -6.018 1.00 0.00 O ATOM 376 OD2 ASP A 27 -1.278 2.654 -4.931 1.00 0.00 O ATOM 0 H ASP A 27 -4.841 1.203 -1.900 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.704 0.989 -4.816 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.704 2.868 -3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.440 1.701 -2.940 1.00 0.00 H new ATOM 381 N ALA A 28 -3.348 -1.111 -2.724 1.00 0.00 N ATOM 382 CA ALA A 28 -2.673 -2.399 -2.614 1.00 0.00 C ATOM 383 C ALA A 28 -1.194 -2.275 -2.966 1.00 0.00 C ATOM 384 O ALA A 28 -0.691 -2.984 -3.838 1.00 0.00 O ATOM 385 CB ALA A 28 -3.347 -3.427 -3.510 1.00 0.00 C ATOM 0 H ALA A 28 -3.716 -0.751 -1.843 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.747 -2.733 -1.579 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.832 -4.383 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.388 -3.545 -3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.304 -3.091 -4.546 1.00 0.00 H new ATOM 391 N THR A 29 -0.501 -1.370 -2.282 1.00 0.00 N ATOM 392 CA THR A 29 0.919 -1.152 -2.524 1.00 0.00 C ATOM 393 C THR A 29 1.762 -2.239 -1.867 1.00 0.00 C ATOM 394 O THR A 29 1.987 -2.219 -0.657 1.00 0.00 O ATOM 395 CB THR A 29 1.375 0.222 -1.997 1.00 0.00 C ATOM 396 OG1 THR A 29 0.685 1.267 -2.694 1.00 0.00 O ATOM 397 CG2 THR A 29 2.876 0.397 -2.168 1.00 0.00 C ATOM 0 H THR A 29 -0.901 -0.776 -1.556 1.00 0.00 H new ATOM 0 HA THR A 29 1.064 -1.186 -3.604 1.00 0.00 H new ATOM 0 HB THR A 29 1.138 0.276 -0.934 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.155 0.880 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.174 1.375 -1.789 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.399 -0.382 -1.613 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.133 0.324 -3.225 1.00 0.00 H new ATOM 405 N THR A 30 2.226 -3.189 -2.673 1.00 0.00 N ATOM 406 CA THR A 30 3.044 -4.286 -2.170 1.00 0.00 C ATOM 407 C THR A 30 4.528 -3.950 -2.258 1.00 0.00 C ATOM 408 O THR A 30 4.943 -3.143 -3.090 1.00 0.00 O ATOM 409 CB THR A 30 2.777 -5.588 -2.949 1.00 0.00 C ATOM 410 OG1 THR A 30 1.389 -5.929 -2.872 1.00 0.00 O ATOM 411 CG2 THR A 30 3.616 -6.730 -2.396 1.00 0.00 C ATOM 0 H THR A 30 2.049 -3.221 -3.677 1.00 0.00 H new ATOM 0 HA THR A 30 2.769 -4.433 -1.126 1.00 0.00 H new ATOM 0 HB THR A 30 3.053 -5.426 -3.991 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.227 -6.757 -3.371 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.411 -7.639 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.673 -6.480 -2.482 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.366 -6.891 -1.347 1.00 0.00 H new ATOM 419 N ILE A 31 5.323 -4.574 -1.395 1.00 0.00 N ATOM 420 CA ILE A 31 6.762 -4.342 -1.377 1.00 0.00 C ATOM 421 C ILE A 31 7.523 -5.568 -1.868 1.00 0.00 C ATOM 422 O ILE A 31 7.984 -6.387 -1.072 1.00 0.00 O ATOM 423 CB ILE A 31 7.255 -3.977 0.036 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.508 -2.748 0.559 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.756 -3.726 0.024 1.00 0.00 C ATOM 426 CD1 ILE A 31 6.678 -2.525 2.046 1.00 0.00 C ATOM 0 H ILE A 31 4.995 -5.244 -0.699 1.00 0.00 H new ATOM 0 HA ILE A 31 6.955 -3.505 -2.048 1.00 0.00 H new ATOM 0 HB ILE A 31 7.051 -4.814 0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.859 -1.865 0.025 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.447 -2.855 0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.090 -3.469 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.273 -4.625 -0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.982 -2.903 -0.655 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.122 -1.637 2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.301 -3.391 2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.735 -2.386 2.275 1.00 0.00 H new ATOM 438 N THR A 32 7.653 -5.689 -3.185 1.00 0.00 N ATOM 439 CA THR A 32 8.358 -6.816 -3.783 1.00 0.00 C ATOM 440 C THR A 32 9.487 -7.300 -2.880 1.00 0.00 C ATOM 441 O THR A 32 9.702 -8.502 -2.732 1.00 0.00 O ATOM 442 CB THR A 32 8.942 -6.445 -5.160 1.00 0.00 C ATOM 443 OG1 THR A 32 7.889 -6.059 -6.051 1.00 0.00 O ATOM 444 CG2 THR A 32 9.711 -7.616 -5.754 1.00 0.00 C ATOM 0 H THR A 32 7.279 -5.020 -3.858 1.00 0.00 H new ATOM 0 HA THR A 32 7.628 -7.616 -3.908 1.00 0.00 H new ATOM 0 HB THR A 32 9.629 -5.609 -5.026 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.269 -5.823 -6.923 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.114 -7.331 -6.726 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.529 -7.889 -5.088 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.041 -8.467 -5.875 1.00 0.00 H new ATOM 452 N GLU A 33 10.203 -6.356 -2.277 1.00 0.00 N ATOM 453 CA GLU A 33 11.309 -6.689 -1.388 1.00 0.00 C ATOM 454 C GLU A 33 10.918 -7.809 -0.428 1.00 0.00 C ATOM 455 O GLU A 33 11.528 -8.878 -0.422 1.00 0.00 O ATOM 456 CB GLU A 33 11.746 -5.454 -0.597 1.00 0.00 C ATOM 457 CG GLU A 33 13.200 -5.496 -0.158 1.00 0.00 C ATOM 458 CD GLU A 33 14.141 -4.925 -1.201 1.00 0.00 C ATOM 459 OE1 GLU A 33 13.843 -3.837 -1.737 1.00 0.00 O ATOM 460 OE2 GLU A 33 15.175 -5.566 -1.482 1.00 0.00 O ATOM 0 H GLU A 33 10.037 -5.356 -2.388 1.00 0.00 H new ATOM 0 HA GLU A 33 12.142 -7.034 -2.000 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.585 -4.566 -1.208 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.112 -5.354 0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.311 -4.937 0.771 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.482 -6.527 0.055 1.00 0.00 H new ATOM 467 N CYS A 34 9.897 -7.554 0.384 1.00 0.00 N ATOM 468 CA CYS A 34 9.423 -8.539 1.349 1.00 0.00 C ATOM 469 C CYS A 34 8.006 -8.994 1.011 1.00 0.00 C ATOM 470 O CYS A 34 7.284 -9.503 1.870 1.00 0.00 O ATOM 471 CB CYS A 34 9.460 -7.956 2.763 1.00 0.00 C ATOM 472 SG CYS A 34 8.962 -6.206 2.859 1.00 0.00 S ATOM 0 H CYS A 34 9.382 -6.674 0.393 1.00 0.00 H new ATOM 0 HA CYS A 34 10.084 -9.404 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.805 -8.545 3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.470 -8.058 3.160 1.00 0.00 H new ATOM 0 HG CYS A 34 9.465 -5.670 3.931 1.00 0.00 H new ATOM 477 N LEU A 35 7.614 -8.807 -0.244 1.00 0.00 N ATOM 478 CA LEU A 35 6.283 -9.198 -0.696 1.00 0.00 C ATOM 479 C LEU A 35 5.228 -8.845 0.347 1.00 0.00 C ATOM 480 O LEU A 35 4.268 -9.589 0.550 1.00 0.00 O ATOM 481 CB LEU A 35 6.244 -10.699 -0.991 1.00 0.00 C ATOM 482 CG LEU A 35 7.006 -11.159 -2.234 1.00 0.00 C ATOM 483 CD1 LEU A 35 8.497 -11.239 -1.947 1.00 0.00 C ATOM 484 CD2 LEU A 35 6.481 -12.504 -2.714 1.00 0.00 C ATOM 0 H LEU A 35 8.198 -8.387 -0.967 1.00 0.00 H new ATOM 0 HA LEU A 35 6.060 -8.648 -1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.645 -11.229 -0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.202 -11.001 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 35 6.848 -10.426 -3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.023 -11.568 -2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.864 -10.256 -1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.675 -11.950 -1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 35 7.035 -12.816 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.608 -13.246 -1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 35 5.423 -12.415 -2.961 1.00 0.00 H new ATOM 496 N HIS A 36 5.411 -7.704 1.004 1.00 0.00 N ATOM 497 CA HIS A 36 4.473 -7.250 2.024 1.00 0.00 C ATOM 498 C HIS A 36 3.547 -6.171 1.470 1.00 0.00 C ATOM 499 O HIS A 36 3.986 -5.268 0.757 1.00 0.00 O ATOM 500 CB HIS A 36 5.229 -6.715 3.241 1.00 0.00 C ATOM 501 CG HIS A 36 5.823 -7.790 4.098 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.922 -7.588 4.906 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.462 -9.083 4.273 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.213 -8.710 5.539 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.342 -9.633 5.172 1.00 0.00 N ATOM 0 H HIS A 36 6.200 -7.077 0.848 1.00 0.00 H new ATOM 0 HA HIS A 36 3.866 -8.102 2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.024 -6.052 2.901 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.549 -6.114 3.845 1.00 0.00 H new ATOM 0 HD1 HIS A 36 7.431 -6.709 5.000 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.636 -9.588 3.795 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.025 -8.849 6.238 1.00 0.00 H new ATOM 513 N THR A 37 2.264 -6.271 1.802 1.00 0.00 N ATOM 514 CA THR A 37 1.277 -5.306 1.337 1.00 0.00 C ATOM 515 C THR A 37 1.008 -4.241 2.394 1.00 0.00 C ATOM 516 O THR A 37 0.979 -4.532 3.590 1.00 0.00 O ATOM 517 CB THR A 37 -0.052 -5.994 0.969 1.00 0.00 C ATOM 518 OG1 THR A 37 0.195 -7.097 0.090 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.004 -5.012 0.303 1.00 0.00 C ATOM 0 H THR A 37 1.884 -7.012 2.392 1.00 0.00 H new ATOM 0 HA THR A 37 1.693 -4.834 0.447 1.00 0.00 H new ATOM 0 HB THR A 37 -0.514 -6.357 1.887 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.654 -7.530 -0.138 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.935 -5.521 0.053 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.213 -4.188 0.985 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.547 -4.623 -0.607 1.00 0.00 H new ATOM 527 N PHE A 38 0.812 -3.005 1.945 1.00 0.00 N ATOM 528 CA PHE A 38 0.546 -1.896 2.853 1.00 0.00 C ATOM 529 C PHE A 38 -0.254 -0.801 2.154 1.00 0.00 C ATOM 530 O PHE A 38 0.212 -0.195 1.189 1.00 0.00 O ATOM 531 CB PHE A 38 1.859 -1.321 3.388 1.00 0.00 C ATOM 532 CG PHE A 38 2.514 -2.186 4.427 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.984 -2.279 5.704 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.658 -2.907 4.126 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.585 -3.075 6.661 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.263 -3.704 5.079 1.00 0.00 C ATOM 537 CZ PHE A 38 3.725 -3.789 6.348 1.00 0.00 C ATOM 0 H PHE A 38 0.832 -2.747 0.958 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.043 -2.276 3.688 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.550 -1.180 2.557 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.668 -0.336 3.815 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.092 -1.724 5.954 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.082 -2.845 3.135 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.163 -3.139 7.653 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.155 -4.260 4.832 1.00 0.00 H new ATOM 0 HZ PHE A 38 4.195 -4.413 7.094 1.00 0.00 H new ATOM 547 N CYS A 39 -1.462 -0.552 2.648 1.00 0.00 N ATOM 548 CA CYS A 39 -2.330 0.468 2.073 1.00 0.00 C ATOM 549 C CYS A 39 -1.518 1.677 1.615 1.00 0.00 C ATOM 550 O CYS A 39 -0.667 2.181 2.347 1.00 0.00 O ATOM 551 CB CYS A 39 -3.385 0.905 3.091 1.00 0.00 C ATOM 552 SG CYS A 39 -4.172 -0.474 3.984 1.00 0.00 S ATOM 0 H CYS A 39 -1.862 -1.044 3.447 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.830 0.037 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.921 1.575 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.156 1.478 2.576 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.693 -0.539 5.191 1.00 0.00 H new ATOM 557 N LYS A 40 -1.788 2.137 0.398 1.00 0.00 N ATOM 558 CA LYS A 40 -1.085 3.287 -0.159 1.00 0.00 C ATOM 559 C LYS A 40 -0.812 4.331 0.918 1.00 0.00 C ATOM 560 O LYS A 40 0.342 4.646 1.212 1.00 0.00 O ATOM 561 CB LYS A 40 -1.903 3.910 -1.293 1.00 0.00 C ATOM 562 CG LYS A 40 -1.059 4.381 -2.464 1.00 0.00 C ATOM 563 CD LYS A 40 -0.454 5.750 -2.200 1.00 0.00 C ATOM 564 CE LYS A 40 -0.231 6.520 -3.493 1.00 0.00 C ATOM 565 NZ LYS A 40 -1.427 7.322 -3.873 1.00 0.00 N ATOM 0 H LYS A 40 -2.489 1.731 -0.222 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.130 2.941 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.629 3.179 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.468 4.755 -0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.263 3.661 -2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.673 4.421 -3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.113 6.320 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.495 5.635 -1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.628 7.181 -3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.008 5.822 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.236 7.832 -4.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.241 6.689 -4.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.640 8.006 -3.119 1.00 0.00 H new ATOM 579 N SER A 41 -1.879 4.864 1.504 1.00 0.00 N ATOM 580 CA SER A 41 -1.753 5.875 2.548 1.00 0.00 C ATOM 581 C SER A 41 -0.894 5.362 3.700 1.00 0.00 C ATOM 582 O SER A 41 -0.006 6.063 4.187 1.00 0.00 O ATOM 583 CB SER A 41 -3.135 6.277 3.067 1.00 0.00 C ATOM 584 OG SER A 41 -3.656 5.293 3.944 1.00 0.00 O ATOM 0 H SER A 41 -2.840 4.613 1.274 1.00 0.00 H new ATOM 0 HA SER A 41 -1.266 6.749 2.116 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.068 7.233 3.586 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.816 6.417 2.227 1.00 0.00 H new ATOM 0 HG SER A 41 -4.539 5.574 4.263 1.00 0.00 H new ATOM 590 N CYS A 42 -1.163 4.134 4.130 1.00 0.00 N ATOM 591 CA CYS A 42 -0.417 3.526 5.224 1.00 0.00 C ATOM 592 C CYS A 42 1.077 3.494 4.913 1.00 0.00 C ATOM 593 O CYS A 42 1.874 4.158 5.576 1.00 0.00 O ATOM 594 CB CYS A 42 -0.924 2.107 5.489 1.00 0.00 C ATOM 595 SG CYS A 42 -2.463 2.037 6.461 1.00 0.00 S ATOM 0 H CYS A 42 -1.893 3.540 3.737 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.572 4.133 6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.087 1.607 4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.149 1.548 6.014 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.699 0.808 6.811 1.00 0.00 H new ATOM 600 N ILE A 43 1.447 2.718 3.900 1.00 0.00 N ATOM 601 CA ILE A 43 2.844 2.601 3.499 1.00 0.00 C ATOM 602 C ILE A 43 3.472 3.974 3.286 1.00 0.00 C ATOM 603 O ILE A 43 4.682 4.145 3.431 1.00 0.00 O ATOM 604 CB ILE A 43 2.992 1.775 2.208 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.470 1.516 1.909 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.328 2.493 1.042 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.171 0.712 2.981 1.00 0.00 C ATOM 0 H ILE A 43 0.800 2.161 3.342 1.00 0.00 H new ATOM 0 HA ILE A 43 3.363 2.089 4.309 1.00 0.00 H new ATOM 0 HB ILE A 43 2.496 0.815 2.349 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.553 0.989 0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.981 2.471 1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.441 1.897 0.136 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.268 2.631 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.799 3.465 0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.215 0.567 2.703 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.119 1.247 3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.685 -0.258 3.085 1.00 0.00 H new ATOM 619 N VAL A 44 2.640 4.953 2.943 1.00 0.00 N ATOM 620 CA VAL A 44 3.113 6.312 2.712 1.00 0.00 C ATOM 621 C VAL A 44 3.191 7.095 4.018 1.00 0.00 C ATOM 622 O VAL A 44 4.020 7.994 4.166 1.00 0.00 O ATOM 623 CB VAL A 44 2.198 7.066 1.729 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.597 8.531 1.642 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.238 6.411 0.356 1.00 0.00 C ATOM 0 H VAL A 44 1.635 4.830 2.819 1.00 0.00 H new ATOM 0 HA VAL A 44 4.110 6.231 2.279 1.00 0.00 H new ATOM 0 HB VAL A 44 1.175 7.016 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.939 9.046 0.943 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.511 8.990 2.627 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.627 8.607 1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.586 6.956 -0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.259 6.428 -0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.898 5.378 0.435 1.00 0.00 H new ATOM 635 N ARG A 45 2.322 6.749 4.962 1.00 0.00 N ATOM 636 CA ARG A 45 2.293 7.420 6.256 1.00 0.00 C ATOM 637 C ARG A 45 3.377 6.871 7.179 1.00 0.00 C ATOM 638 O ARG A 45 3.955 7.605 7.981 1.00 0.00 O ATOM 639 CB ARG A 45 0.920 7.252 6.910 1.00 0.00 C ATOM 640 CG ARG A 45 0.530 8.410 7.814 1.00 0.00 C ATOM 641 CD ARG A 45 -0.979 8.594 7.866 1.00 0.00 C ATOM 642 NE ARG A 45 -1.621 7.601 8.723 1.00 0.00 N ATOM 643 CZ ARG A 45 -1.909 7.812 10.003 1.00 0.00 C ATOM 644 NH1 ARG A 45 -1.612 8.973 10.570 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.494 6.860 10.718 1.00 0.00 N ATOM 0 H ARG A 45 1.629 6.008 4.855 1.00 0.00 H new ATOM 0 HA ARG A 45 2.484 8.480 6.091 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.167 7.141 6.130 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.914 6.330 7.492 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.911 8.232 8.820 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.997 9.327 7.454 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.210 9.594 8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.388 8.522 6.858 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.861 6.697 8.317 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.161 9.707 10.024 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.834 9.132 11.553 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.723 5.965 10.285 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.715 7.023 11.700 1.00 0.00 H new ATOM 659 N HIS A 46 3.649 5.575 7.059 1.00 0.00 N ATOM 660 CA HIS A 46 4.664 4.928 7.882 1.00 0.00 C ATOM 661 C HIS A 46 6.062 5.397 7.489 1.00 0.00 C ATOM 662 O HIS A 46 6.972 5.429 8.317 1.00 0.00 O ATOM 663 CB HIS A 46 4.567 3.408 7.747 1.00 0.00 C ATOM 664 CG HIS A 46 5.311 2.663 8.813 1.00 0.00 C ATOM 665 ND1 HIS A 46 4.837 2.517 10.099 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.501 2.019 8.776 1.00 0.00 C ATOM 667 CE1 HIS A 46 5.704 1.817 10.809 1.00 0.00 C ATOM 668 NE2 HIS A 46 6.723 1.502 10.029 1.00 0.00 N ATOM 0 H HIS A 46 3.181 4.953 6.400 1.00 0.00 H new ATOM 0 HA HIS A 46 4.485 5.205 8.921 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.517 3.115 7.776 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.954 3.113 6.772 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.154 1.929 7.921 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.598 1.548 11.850 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.541 0.963 10.311 1.00 0.00 H new ATOM 676 N PHE A 47 6.225 5.759 6.221 1.00 0.00 N ATOM 677 CA PHE A 47 7.512 6.225 5.718 1.00 0.00 C ATOM 678 C PHE A 47 7.825 7.625 6.238 1.00 0.00 C ATOM 679 O PHE A 47 8.988 8.008 6.358 1.00 0.00 O ATOM 680 CB PHE A 47 7.516 6.224 4.188 1.00 0.00 C ATOM 681 CG PHE A 47 7.737 4.864 3.590 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.628 3.975 4.168 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.055 4.476 2.448 1.00 0.00 C ATOM 684 CE1 PHE A 47 8.834 2.723 3.620 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.256 3.225 1.896 1.00 0.00 C ATOM 686 CZ PHE A 47 8.148 2.348 2.482 1.00 0.00 C ATOM 0 H PHE A 47 5.482 5.739 5.523 1.00 0.00 H new ATOM 0 HA PHE A 47 8.283 5.543 6.077 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.565 6.619 3.830 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.296 6.899 3.834 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.168 4.264 5.058 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.359 5.159 1.984 1.00 0.00 H new ATOM 0 HE1 PHE A 47 9.531 2.039 4.081 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.716 2.933 1.007 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.308 1.371 2.051 1.00 0.00 H new ATOM 696 N TYR A 48 6.778 8.382 6.546 1.00 0.00 N ATOM 697 CA TYR A 48 6.940 9.741 7.050 1.00 0.00 C ATOM 698 C TYR A 48 7.612 9.737 8.419 1.00 0.00 C ATOM 699 O TYR A 48 8.461 10.581 8.710 1.00 0.00 O ATOM 700 CB TYR A 48 5.582 10.440 7.138 1.00 0.00 C ATOM 701 CG TYR A 48 5.176 11.138 5.860 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.060 11.978 5.194 1.00 0.00 C ATOM 703 CD2 TYR A 48 3.909 10.959 5.320 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.694 12.619 4.027 1.00 0.00 C ATOM 705 CE2 TYR A 48 3.535 11.595 4.152 1.00 0.00 C ATOM 706 CZ TYR A 48 4.430 12.424 3.509 1.00 0.00 C ATOM 707 OH TYR A 48 4.060 13.060 2.346 1.00 0.00 O ATOM 0 H TYR A 48 5.809 8.078 6.456 1.00 0.00 H new ATOM 0 HA TYR A 48 7.577 10.286 6.354 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.821 9.705 7.398 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.610 11.170 7.947 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.050 12.132 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.205 10.312 5.821 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.393 13.269 3.522 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.546 11.444 3.744 1.00 0.00 H new ATOM 0 HH TYR A 48 3.139 12.814 2.118 1.00 0.00 H new ATOM 717 N TYR A 49 7.228 8.781 9.257 1.00 0.00 N ATOM 718 CA TYR A 49 7.791 8.666 10.597 1.00 0.00 C ATOM 719 C TYR A 49 8.953 7.678 10.617 1.00 0.00 C ATOM 720 O TYR A 49 9.988 7.931 11.234 1.00 0.00 O ATOM 721 CB TYR A 49 6.715 8.225 11.590 1.00 0.00 C ATOM 722 CG TYR A 49 5.443 9.039 11.506 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.348 10.282 12.119 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.336 8.565 10.812 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.188 11.028 12.046 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.173 9.305 10.732 1.00 0.00 C ATOM 727 CZ TYR A 49 3.104 10.536 11.351 1.00 0.00 C ATOM 728 OH TYR A 49 1.947 11.277 11.274 1.00 0.00 O ATOM 0 H TYR A 49 6.528 8.074 9.032 1.00 0.00 H new ATOM 0 HA TYR A 49 8.166 9.646 10.890 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.477 7.176 11.413 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.115 8.295 12.601 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.196 10.672 12.662 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.386 7.601 10.327 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.131 11.991 12.531 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.322 8.922 10.188 1.00 0.00 H new ATOM 0 HH TYR A 49 1.280 10.789 10.748 1.00 0.00 H new ATOM 738 N SER A 50 8.774 6.550 9.937 1.00 0.00 N ATOM 739 CA SER A 50 9.805 5.521 9.878 1.00 0.00 C ATOM 740 C SER A 50 10.043 5.072 8.439 1.00 0.00 C ATOM 741 O SER A 50 9.147 4.536 7.789 1.00 0.00 O ATOM 742 CB SER A 50 9.408 4.321 10.739 1.00 0.00 C ATOM 743 OG SER A 50 10.505 3.445 10.931 1.00 0.00 O ATOM 0 H SER A 50 7.924 6.326 9.419 1.00 0.00 H new ATOM 0 HA SER A 50 10.731 5.947 10.266 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.042 4.668 11.705 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.588 3.783 10.263 1.00 0.00 H new ATOM 0 HG SER A 50 10.225 2.687 11.486 1.00 0.00 H new ATOM 749 N ASN A 51 11.258 5.295 7.949 1.00 0.00 N ATOM 750 CA ASN A 51 11.615 4.914 6.587 1.00 0.00 C ATOM 751 C ASN A 51 11.926 3.423 6.503 1.00 0.00 C ATOM 752 O ASN A 51 12.866 3.012 5.823 1.00 0.00 O ATOM 753 CB ASN A 51 12.820 5.726 6.108 1.00 0.00 C ATOM 754 CG ASN A 51 12.827 5.917 4.604 1.00 0.00 C ATOM 755 OD1 ASN A 51 11.776 6.069 3.981 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.016 5.910 4.012 1.00 0.00 N ATOM 0 H ASN A 51 12.012 5.737 8.474 1.00 0.00 H new ATOM 0 HA ASN A 51 10.763 5.126 5.941 1.00 0.00 H new ATOM 0 HB2 ASN A 51 12.815 6.701 6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 51 13.738 5.223 6.412 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.083 6.034 3.002 1.00 0.00 H new ATOM 0 HD22 ASN A 51 14.862 5.781 4.568 1.00 0.00 H new ATOM 763 N ARG A 52 11.130 2.618 7.199 1.00 0.00 N ATOM 764 CA ARG A 52 11.320 1.172 7.203 1.00 0.00 C ATOM 765 C ARG A 52 9.982 0.448 7.083 1.00 0.00 C ATOM 766 O ARG A 52 8.927 1.078 7.005 1.00 0.00 O ATOM 767 CB ARG A 52 12.036 0.735 8.482 1.00 0.00 C ATOM 768 CG ARG A 52 13.507 1.118 8.518 1.00 0.00 C ATOM 769 CD ARG A 52 14.245 0.391 9.631 1.00 0.00 C ATOM 770 NE ARG A 52 14.161 1.106 10.902 1.00 0.00 N ATOM 771 CZ ARG A 52 14.416 0.545 12.079 1.00 0.00 C ATOM 772 NH1 ARG A 52 14.770 -0.731 12.146 1.00 0.00 N ATOM 773 NH2 ARG A 52 14.318 1.261 13.192 1.00 0.00 N ATOM 0 H ARG A 52 10.348 2.942 7.767 1.00 0.00 H new ATOM 0 HA ARG A 52 11.935 0.908 6.342 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.532 1.180 9.340 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.948 -0.346 8.586 1.00 0.00 H new ATOM 0 HG2 ARG A 52 13.969 0.882 7.559 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.600 2.195 8.661 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.828 -0.609 9.749 1.00 0.00 H new ATOM 0 HD3 ARG A 52 15.292 0.269 9.352 1.00 0.00 H new ATOM 0 HE ARG A 52 13.892 2.090 10.885 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.847 -1.284 11.293 1.00 0.00 H new ATOM 0 HH12 ARG A 52 14.965 -1.159 13.051 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.047 2.243 13.144 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.514 0.829 14.095 1.00 0.00 H new ATOM 787 N CYS A 53 10.034 -0.880 7.069 1.00 0.00 N ATOM 788 CA CYS A 53 8.828 -1.692 6.958 1.00 0.00 C ATOM 789 C CYS A 53 8.359 -2.161 8.332 1.00 0.00 C ATOM 790 O CYS A 53 9.116 -2.746 9.108 1.00 0.00 O ATOM 791 CB CYS A 53 9.083 -2.900 6.055 1.00 0.00 C ATOM 792 SG CYS A 53 7.599 -3.900 5.715 1.00 0.00 S ATOM 0 H CYS A 53 10.899 -1.417 7.133 1.00 0.00 H new ATOM 0 HA CYS A 53 8.045 -1.075 6.517 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.498 -2.552 5.109 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.837 -3.535 6.520 1.00 0.00 H new ATOM 0 HG CYS A 53 7.857 -4.750 4.766 1.00 0.00 H new ATOM 797 N PRO A 54 7.081 -1.898 8.643 1.00 0.00 N ATOM 798 CA PRO A 54 6.482 -2.285 9.923 1.00 0.00 C ATOM 799 C PRO A 54 6.304 -3.794 10.048 1.00 0.00 C ATOM 800 O PRO A 54 5.629 -4.278 10.956 1.00 0.00 O ATOM 801 CB PRO A 54 5.120 -1.587 9.903 1.00 0.00 C ATOM 802 CG PRO A 54 4.803 -1.416 8.457 1.00 0.00 C ATOM 803 CD PRO A 54 6.122 -1.204 7.767 1.00 0.00 C ATOM 0 HA PRO A 54 7.110 -2.002 10.768 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.361 -2.186 10.407 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.160 -0.626 10.416 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.293 -2.295 8.063 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.140 -0.565 8.301 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.121 -1.623 6.761 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.359 -0.145 7.671 1.00 0.00 H new ATOM 811 N LYS A 55 6.916 -4.535 9.130 1.00 0.00 N ATOM 812 CA LYS A 55 6.828 -5.990 9.137 1.00 0.00 C ATOM 813 C LYS A 55 8.195 -6.617 9.394 1.00 0.00 C ATOM 814 O LYS A 55 8.438 -7.188 10.457 1.00 0.00 O ATOM 815 CB LYS A 55 6.266 -6.495 7.806 1.00 0.00 C ATOM 816 CG LYS A 55 5.434 -7.759 7.937 1.00 0.00 C ATOM 817 CD LYS A 55 4.009 -7.448 8.361 1.00 0.00 C ATOM 818 CE LYS A 55 3.426 -8.561 9.218 1.00 0.00 C ATOM 819 NZ LYS A 55 1.950 -8.671 9.055 1.00 0.00 N ATOM 0 H LYS A 55 7.479 -4.151 8.371 1.00 0.00 H new ATOM 0 HA LYS A 55 6.155 -6.284 9.943 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.654 -5.712 7.359 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.092 -6.683 7.121 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.424 -8.289 6.985 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.895 -8.425 8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.990 -6.511 8.918 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.388 -7.305 7.476 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.893 -9.509 8.949 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.663 -8.375 10.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.573 -9.345 9.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.514 -7.739 9.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.731 -9.006 8.095 1.00 0.00 H new ATOM 833 N CYS A 56 9.085 -6.505 8.414 1.00 0.00 N ATOM 834 CA CYS A 56 10.428 -7.059 8.533 1.00 0.00 C ATOM 835 C CYS A 56 11.406 -6.009 9.053 1.00 0.00 C ATOM 836 O CYS A 56 12.570 -6.306 9.316 1.00 0.00 O ATOM 837 CB CYS A 56 10.906 -7.591 7.181 1.00 0.00 C ATOM 838 SG CYS A 56 10.672 -6.427 5.799 1.00 0.00 S ATOM 0 H CYS A 56 8.900 -6.035 7.528 1.00 0.00 H new ATOM 0 HA CYS A 56 10.391 -7.882 9.247 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.964 -7.842 7.255 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.374 -8.515 6.958 1.00 0.00 H new ATOM 0 HG CYS A 56 9.856 -6.944 4.930 1.00 0.00 H new ATOM 843 N ASN A 57 10.923 -4.779 9.198 1.00 0.00 N ATOM 844 CA ASN A 57 11.754 -3.684 9.685 1.00 0.00 C ATOM 845 C ASN A 57 12.922 -3.425 8.739 1.00 0.00 C ATOM 846 O ASN A 57 14.077 -3.374 9.162 1.00 0.00 O ATOM 847 CB ASN A 57 12.279 -4.000 11.087 1.00 0.00 C ATOM 848 CG ASN A 57 11.220 -3.815 12.157 1.00 0.00 C ATOM 849 OD1 ASN A 57 10.391 -4.696 12.385 1.00 0.00 O ATOM 850 ND2 ASN A 57 11.243 -2.664 12.819 1.00 0.00 N ATOM 0 H ASN A 57 9.961 -4.516 8.985 1.00 0.00 H new ATOM 0 HA ASN A 57 11.139 -2.785 9.728 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.642 -5.027 11.113 1.00 0.00 H new ATOM 0 HB3 ASN A 57 13.130 -3.356 11.307 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.555 -2.482 13.550 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.949 -1.962 12.597 1.00 0.00 H new ATOM 857 N ILE A 58 12.612 -3.260 7.457 1.00 0.00 N ATOM 858 CA ILE A 58 13.636 -3.004 6.452 1.00 0.00 C ATOM 859 C ILE A 58 13.458 -1.625 5.825 1.00 0.00 C ATOM 860 O ILE A 58 12.347 -1.232 5.467 1.00 0.00 O ATOM 861 CB ILE A 58 13.610 -4.068 5.339 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.347 -3.919 4.489 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.690 -5.464 5.939 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.265 -4.910 3.349 1.00 0.00 C ATOM 0 H ILE A 58 11.661 -3.299 7.091 1.00 0.00 H new ATOM 0 HA ILE A 58 14.598 -3.047 6.963 1.00 0.00 H new ATOM 0 HB ILE A 58 14.477 -3.920 4.695 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.472 -4.040 5.128 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.309 -2.908 4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.671 -6.205 5.140 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.616 -5.564 6.505 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.840 -5.624 6.603 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.344 -4.746 2.790 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.121 -4.775 2.687 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.271 -5.924 3.748 1.00 0.00 H new ATOM 876 N VAL A 59 14.560 -0.894 5.693 1.00 0.00 N ATOM 877 CA VAL A 59 14.527 0.441 5.107 1.00 0.00 C ATOM 878 C VAL A 59 14.210 0.378 3.617 1.00 0.00 C ATOM 879 O VAL A 59 15.036 -0.055 2.813 1.00 0.00 O ATOM 880 CB VAL A 59 15.866 1.175 5.305 1.00 0.00 C ATOM 881 CG1 VAL A 59 17.023 0.316 4.817 1.00 0.00 C ATOM 882 CG2 VAL A 59 15.849 2.517 4.590 1.00 0.00 C ATOM 0 H VAL A 59 15.487 -1.204 5.984 1.00 0.00 H new ATOM 0 HA VAL A 59 13.740 0.993 5.621 1.00 0.00 H new ATOM 0 HB VAL A 59 16.005 1.359 6.370 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.961 0.851 4.965 1.00 0.00 H new ATOM 0 HG12 VAL A 59 17.045 -0.618 5.379 1.00 0.00 H new ATOM 0 HG13 VAL A 59 16.893 0.098 3.757 1.00 0.00 H new ATOM 0 HG21 VAL A 59 16.803 3.022 4.741 1.00 0.00 H new ATOM 0 HG22 VAL A 59 15.686 2.359 3.524 1.00 0.00 H new ATOM 0 HG23 VAL A 59 15.045 3.133 4.992 1.00 0.00 H new ATOM 892 N VAL A 60 13.008 0.814 3.254 1.00 0.00 N ATOM 893 CA VAL A 60 12.581 0.810 1.860 1.00 0.00 C ATOM 894 C VAL A 60 13.088 2.046 1.126 1.00 0.00 C ATOM 895 O VAL A 60 12.836 3.177 1.545 1.00 0.00 O ATOM 896 CB VAL A 60 11.047 0.749 1.742 1.00 0.00 C ATOM 897 CG1 VAL A 60 10.626 0.652 0.284 1.00 0.00 C ATOM 898 CG2 VAL A 60 10.497 -0.421 2.543 1.00 0.00 C ATOM 0 H VAL A 60 12.312 1.175 3.907 1.00 0.00 H new ATOM 0 HA VAL A 60 13.008 -0.082 1.401 1.00 0.00 H new ATOM 0 HB VAL A 60 10.632 1.669 2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 60 9.539 0.610 0.221 1.00 0.00 H new ATOM 0 HG12 VAL A 60 10.987 1.526 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.050 -0.250 -0.158 1.00 0.00 H new ATOM 0 HG21 VAL A 60 9.411 -0.449 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.918 -1.352 2.163 1.00 0.00 H new ATOM 0 HG23 VAL A 60 10.767 -0.302 3.592 1.00 0.00 H new