USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 347 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 CYS SG : rot 100:sc= 0.979 USER MOD Set 1.2: A 21 CYS SG : rot -61:sc= 0.205 USER MOD Set 1.3: A 39 CYS SG : rot 113:sc= -1.28! USER MOD Set 1.4: A 42 CYS SG : rot -179:sc= -0.162 USER MOD Set 2.1: A 34 CYS SG : rot 132:sc= -2.63! USER MOD Set 2.2: A 36 HIS : no HD1:sc= -3.08! C(o=-9.9!,f=-16!) USER MOD Set 2.3: A 53 CYS SG : rot 170:sc= -0.485 USER MOD Set 2.4: A 56 CYS SG : rot -107:sc= -3.66! USER MOD Set 3.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -170: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 -140:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.753) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -3.21! K(o=-3.2!,f=-1) 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= -0.127 K(o=-0.13,f=-0.89) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.0379 K(o=-0.038,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.909 -7.820 3.998 1.00 0.00 N ATOM 213 CA LEU A 17 -6.953 -6.813 5.053 1.00 0.00 C ATOM 214 C LEU A 17 -5.577 -6.191 5.270 1.00 0.00 C ATOM 215 O LEU A 17 -4.603 -6.570 4.619 1.00 0.00 O ATOM 216 CB LEU A 17 -7.455 -7.435 6.358 1.00 0.00 C ATOM 217 CG LEU A 17 -8.927 -7.849 6.381 1.00 0.00 C ATOM 218 CD1 LEU A 17 -9.233 -8.664 7.628 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.827 -6.624 6.308 1.00 0.00 C ATOM 0 HA LEU A 17 -7.642 -6.027 4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.848 -8.314 6.576 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.286 -6.723 7.165 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.123 -8.472 5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.285 -8.950 7.627 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.614 -9.561 7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.020 -8.067 8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.871 -6.938 6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.629 -5.975 7.161 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.627 -6.080 5.385 1.00 0.00 H new ATOM 231 N CYS A 18 -5.504 -5.236 6.190 1.00 0.00 N ATOM 232 CA CYS A 18 -4.247 -4.562 6.495 1.00 0.00 C ATOM 233 C CYS A 18 -3.730 -4.972 7.871 1.00 0.00 C ATOM 234 O CYS A 18 -4.456 -5.568 8.666 1.00 0.00 O ATOM 235 CB CYS A 18 -4.432 -3.044 6.440 1.00 0.00 C ATOM 236 SG CYS A 18 -2.871 -2.104 6.447 1.00 0.00 S ATOM 0 H CYS A 18 -6.301 -4.911 6.738 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.513 -4.860 5.746 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.993 -2.789 5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.036 -2.731 7.292 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.577 -1.742 5.233 1.00 0.00 H new ATOM 241 N SER A 19 -2.470 -4.649 8.144 1.00 0.00 N ATOM 242 CA SER A 19 -1.853 -4.987 9.421 1.00 0.00 C ATOM 243 C SER A 19 -1.726 -3.751 10.307 1.00 0.00 C ATOM 244 O SER A 19 -1.781 -3.845 11.533 1.00 0.00 O ATOM 245 CB SER A 19 -0.475 -5.612 9.197 1.00 0.00 C ATOM 246 OG SER A 19 -0.569 -6.785 8.408 1.00 0.00 O ATOM 0 H SER A 19 -1.856 -4.153 7.497 1.00 0.00 H new ATOM 0 HA SER A 19 -2.494 -5.710 9.926 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.179 -4.891 8.706 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.021 -5.852 10.158 1.00 0.00 H new ATOM 0 HG SER A 19 0.293 -7.251 8.410 1.00 0.00 H new ATOM 252 N ILE A 20 -1.554 -2.594 9.676 1.00 0.00 N ATOM 253 CA ILE A 20 -1.420 -1.340 10.405 1.00 0.00 C ATOM 254 C ILE A 20 -2.786 -0.763 10.763 1.00 0.00 C ATOM 255 O ILE A 20 -3.137 -0.652 11.938 1.00 0.00 O ATOM 256 CB ILE A 20 -0.632 -0.297 9.591 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.770 -0.820 9.272 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.552 1.019 10.352 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.432 -0.107 8.114 1.00 0.00 C ATOM 0 H ILE A 20 -1.504 -2.500 8.662 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.872 -1.564 11.320 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.156 -0.120 8.652 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.397 -0.718 10.158 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.709 -1.885 9.046 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.008 1.746 9.764 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.558 1.396 10.533 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.048 0.858 11.305 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.422 -0.530 7.945 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.826 -0.231 7.216 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.525 0.954 8.345 1.00 0.00 H new ATOM 271 N CYS A 21 -3.554 -0.399 9.742 1.00 0.00 N ATOM 272 CA CYS A 21 -4.883 0.165 9.947 1.00 0.00 C ATOM 273 C CYS A 21 -5.935 -0.937 10.028 1.00 0.00 C ATOM 274 O CYS A 21 -7.028 -0.730 10.556 1.00 0.00 O ATOM 275 CB CYS A 21 -5.229 1.134 8.814 1.00 0.00 C ATOM 276 SG CYS A 21 -5.775 0.318 7.279 1.00 0.00 S ATOM 0 H CYS A 21 -3.279 -0.484 8.764 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.878 0.708 10.892 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.015 1.808 9.154 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.355 1.748 8.596 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.818 -0.435 6.824 1.00 0.00 H new ATOM 281 N LYS A 22 -5.598 -2.109 9.501 1.00 0.00 N ATOM 282 CA LYS A 22 -6.511 -3.245 9.514 1.00 0.00 C ATOM 283 C LYS A 22 -7.806 -2.911 8.779 1.00 0.00 C ATOM 284 O LYS A 22 -8.899 -3.176 9.278 1.00 0.00 O ATOM 285 CB LYS A 22 -6.822 -3.660 10.954 1.00 0.00 C ATOM 286 CG LYS A 22 -5.696 -4.432 11.620 1.00 0.00 C ATOM 287 CD LYS A 22 -5.779 -5.917 11.311 1.00 0.00 C ATOM 288 CE LYS A 22 -6.762 -6.624 12.233 1.00 0.00 C ATOM 289 NZ LYS A 22 -6.843 -8.082 11.943 1.00 0.00 N ATOM 0 H LYS A 22 -4.698 -2.297 9.059 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.026 -4.075 9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.037 -2.768 11.542 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.724 -4.272 10.960 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.736 -4.042 11.281 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.738 -4.281 12.699 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.085 -6.058 10.274 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.792 -6.367 11.416 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.459 -6.476 13.269 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.750 -6.176 12.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.523 -8.528 12.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.157 -8.224 10.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.906 -8.514 12.073 1.00 0.00 H new ATOM 303 N GLY A 23 -7.674 -2.330 7.591 1.00 0.00 N ATOM 304 CA GLY A 23 -8.842 -1.970 6.807 1.00 0.00 C ATOM 305 C GLY A 23 -8.834 -2.605 5.431 1.00 0.00 C ATOM 306 O GLY A 23 -8.198 -3.639 5.220 1.00 0.00 O ATOM 0 H GLY A 23 -6.780 -2.102 7.157 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.742 -2.276 7.340 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.886 -0.886 6.703 1.00 0.00 H new ATOM 310 N TYR A 24 -9.542 -1.988 4.492 1.00 0.00 N ATOM 311 CA TYR A 24 -9.618 -2.501 3.130 1.00 0.00 C ATOM 312 C TYR A 24 -8.524 -1.893 2.257 1.00 0.00 C ATOM 313 O TYR A 24 -8.399 -0.672 2.159 1.00 0.00 O ATOM 314 CB TYR A 24 -10.992 -2.205 2.526 1.00 0.00 C ATOM 315 CG TYR A 24 -12.049 -3.219 2.900 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.832 -4.579 2.716 1.00 0.00 C ATOM 317 CD2 TYR A 24 -13.265 -2.818 3.440 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.795 -5.509 3.055 1.00 0.00 C ATOM 319 CE2 TYR A 24 -14.233 -3.741 3.784 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.994 -5.085 3.589 1.00 0.00 C ATOM 321 OH TYR A 24 -14.956 -6.008 3.930 1.00 0.00 O ATOM 0 H TYR A 24 -10.072 -1.131 4.650 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.470 -3.580 3.167 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.317 -1.217 2.851 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.902 -2.170 1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.893 -4.915 2.300 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.456 -1.766 3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.610 -6.562 2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.172 -3.412 4.204 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.740 -5.545 4.293 1.00 0.00 H new ATOM 331 N LEU A 25 -7.735 -2.754 1.624 1.00 0.00 N ATOM 332 CA LEU A 25 -6.651 -2.303 0.757 1.00 0.00 C ATOM 333 C LEU A 25 -7.201 -1.609 -0.486 1.00 0.00 C ATOM 334 O LEU A 25 -7.373 -2.235 -1.532 1.00 0.00 O ATOM 335 CB LEU A 25 -5.773 -3.487 0.348 1.00 0.00 C ATOM 336 CG LEU A 25 -5.239 -4.352 1.490 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.827 -5.722 0.974 1.00 0.00 C ATOM 338 CD2 LEU A 25 -4.067 -3.664 2.177 1.00 0.00 C ATOM 0 H LEU A 25 -7.825 -3.768 1.694 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.047 -1.586 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.347 -4.123 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.924 -3.105 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.036 -4.487 2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.449 -6.324 1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.690 -6.218 0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.046 -5.608 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.699 -4.294 2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.268 -3.499 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.394 -2.706 2.582 1.00 0.00 H new ATOM 350 N ILE A 26 -7.471 -0.314 -0.363 1.00 0.00 N ATOM 351 CA ILE A 26 -7.997 0.464 -1.477 1.00 0.00 C ATOM 352 C ILE A 26 -7.025 0.468 -2.653 1.00 0.00 C ATOM 353 O ILE A 26 -7.436 0.395 -3.811 1.00 0.00 O ATOM 354 CB ILE A 26 -8.287 1.918 -1.061 1.00 0.00 C ATOM 355 CG1 ILE A 26 -9.156 2.610 -2.114 1.00 0.00 C ATOM 356 CG2 ILE A 26 -6.986 2.680 -0.856 1.00 0.00 C ATOM 357 CD1 ILE A 26 -10.573 2.085 -2.168 1.00 0.00 C ATOM 0 H ILE A 26 -7.334 0.218 0.496 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.930 -0.011 -1.781 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.832 1.908 -0.117 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.181 3.680 -1.906 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.694 2.486 -3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.208 3.706 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.401 2.197 -0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.416 2.684 -1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.131 2.621 -2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.558 1.021 -2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.053 2.234 -1.201 1.00 0.00 H new ATOM 369 N ASP A 27 -5.736 0.553 -2.346 1.00 0.00 N ATOM 370 CA ASP A 27 -4.704 0.564 -3.377 1.00 0.00 C ATOM 371 C ASP A 27 -3.991 -0.783 -3.446 1.00 0.00 C ATOM 372 O ASP A 27 -3.621 -1.246 -4.524 1.00 0.00 O ATOM 373 CB ASP A 27 -3.691 1.677 -3.104 1.00 0.00 C ATOM 374 CG ASP A 27 -4.055 2.974 -3.799 1.00 0.00 C ATOM 375 OD1 ASP A 27 -4.816 3.769 -3.211 1.00 0.00 O ATOM 376 OD2 ASP A 27 -3.579 3.193 -4.933 1.00 0.00 O ATOM 0 H ASP A 27 -5.380 0.615 -1.392 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.186 0.750 -4.337 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.626 1.850 -2.030 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.704 1.355 -3.435 1.00 0.00 H new ATOM 381 N ALA A 28 -3.801 -1.407 -2.287 1.00 0.00 N ATOM 382 CA ALA A 28 -3.134 -2.700 -2.216 1.00 0.00 C ATOM 383 C ALA A 28 -1.702 -2.609 -2.735 1.00 0.00 C ATOM 384 O ALA A 28 -1.309 -3.348 -3.637 1.00 0.00 O ATOM 385 CB ALA A 28 -3.916 -3.742 -3.003 1.00 0.00 C ATOM 0 H ALA A 28 -4.100 -1.037 -1.385 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.096 -3.003 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.406 -4.703 -2.941 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.919 -3.836 -2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.984 -3.434 -4.046 1.00 0.00 H new ATOM 391 N THR A 29 -0.926 -1.696 -2.158 1.00 0.00 N ATOM 392 CA THR A 29 0.461 -1.507 -2.563 1.00 0.00 C ATOM 393 C THR A 29 1.384 -2.476 -1.834 1.00 0.00 C ATOM 394 O THR A 29 1.409 -2.519 -0.603 1.00 0.00 O ATOM 395 CB THR A 29 0.933 -0.065 -2.294 1.00 0.00 C ATOM 396 OG1 THR A 29 0.165 0.856 -3.078 1.00 0.00 O ATOM 397 CG2 THR A 29 2.410 0.091 -2.622 1.00 0.00 C ATOM 0 H THR A 29 -1.235 -1.076 -1.409 1.00 0.00 H new ATOM 0 HA THR A 29 0.507 -1.703 -3.634 1.00 0.00 H new ATOM 0 HB THR A 29 0.788 0.150 -1.235 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.752 1.560 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.720 1.117 -2.424 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.994 -0.590 -2.003 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.576 -0.142 -3.674 1.00 0.00 H new ATOM 405 N THR A 30 2.143 -3.253 -2.600 1.00 0.00 N ATOM 406 CA THR A 30 3.068 -4.223 -2.026 1.00 0.00 C ATOM 407 C THR A 30 4.515 -3.838 -2.312 1.00 0.00 C ATOM 408 O THR A 30 4.811 -3.217 -3.333 1.00 0.00 O ATOM 409 CB THR A 30 2.807 -5.639 -2.573 1.00 0.00 C ATOM 410 OG1 THR A 30 1.449 -6.018 -2.323 1.00 0.00 O ATOM 411 CG2 THR A 30 3.747 -6.648 -1.931 1.00 0.00 C ATOM 0 H THR A 30 2.136 -3.230 -3.620 1.00 0.00 H new ATOM 0 HA THR A 30 2.901 -4.221 -0.949 1.00 0.00 H new ATOM 0 HB THR A 30 2.989 -5.629 -3.648 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.291 -6.919 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.544 -7.641 -2.333 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.779 -6.373 -2.148 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.592 -6.654 -0.852 1.00 0.00 H new ATOM 419 N ILE A 31 5.411 -4.211 -1.405 1.00 0.00 N ATOM 420 CA ILE A 31 6.828 -3.906 -1.562 1.00 0.00 C ATOM 421 C ILE A 31 7.493 -4.871 -2.538 1.00 0.00 C ATOM 422 O ILE A 31 7.097 -6.032 -2.649 1.00 0.00 O ATOM 423 CB ILE A 31 7.569 -3.966 -0.214 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.757 -3.255 0.871 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.952 -3.343 -0.341 1.00 0.00 C ATOM 426 CD1 ILE A 31 7.333 -3.417 2.260 1.00 0.00 C ATOM 0 H ILE A 31 5.181 -4.725 -0.554 1.00 0.00 H new ATOM 0 HA ILE A 31 6.891 -2.892 -1.957 1.00 0.00 H new ATOM 0 HB ILE A 31 7.687 -5.011 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.698 -2.193 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.738 -3.641 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.463 -3.393 0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.529 -3.888 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.855 -2.301 -0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.707 -2.887 2.978 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.366 -4.475 2.519 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.342 -3.005 2.286 1.00 0.00 H new ATOM 438 N THR A 32 8.509 -4.383 -3.244 1.00 0.00 N ATOM 439 CA THR A 32 9.230 -5.202 -4.210 1.00 0.00 C ATOM 440 C THR A 32 10.445 -5.864 -3.571 1.00 0.00 C ATOM 441 O THR A 32 11.209 -6.559 -4.242 1.00 0.00 O ATOM 442 CB THR A 32 9.692 -4.367 -5.420 1.00 0.00 C ATOM 443 OG1 THR A 32 8.570 -3.709 -6.018 1.00 0.00 O ATOM 444 CG2 THR A 32 10.381 -5.246 -6.453 1.00 0.00 C ATOM 0 H THR A 32 8.850 -3.425 -3.165 1.00 0.00 H new ATOM 0 HA THR A 32 8.538 -5.972 -4.551 1.00 0.00 H new ATOM 0 HB THR A 32 10.405 -3.621 -5.068 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.872 -3.179 -6.785 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.698 -4.634 -7.298 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.252 -5.722 -6.003 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.687 -6.012 -6.800 1.00 0.00 H new ATOM 452 N GLU A 33 10.618 -5.645 -2.272 1.00 0.00 N ATOM 453 CA GLU A 33 11.742 -6.222 -1.543 1.00 0.00 C ATOM 454 C GLU A 33 11.294 -7.423 -0.714 1.00 0.00 C ATOM 455 O GLU A 33 11.595 -8.570 -1.048 1.00 0.00 O ATOM 456 CB GLU A 33 12.382 -5.172 -0.633 1.00 0.00 C ATOM 457 CG GLU A 33 13.709 -5.610 -0.037 1.00 0.00 C ATOM 458 CD GLU A 33 13.676 -7.038 0.471 1.00 0.00 C ATOM 459 OE1 GLU A 33 13.152 -7.261 1.582 1.00 0.00 O ATOM 460 OE2 GLU A 33 14.176 -7.933 -0.242 1.00 0.00 O ATOM 0 H GLU A 33 9.995 -5.073 -1.702 1.00 0.00 H new ATOM 0 HA GLU A 33 12.479 -6.559 -2.272 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.534 -4.255 -1.202 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.691 -4.935 0.176 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.491 -5.514 -0.790 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.973 -4.942 0.783 1.00 0.00 H new ATOM 467 N CYS A 34 10.573 -7.152 0.369 1.00 0.00 N ATOM 468 CA CYS A 34 10.084 -8.207 1.247 1.00 0.00 C ATOM 469 C CYS A 34 8.772 -8.786 0.723 1.00 0.00 C ATOM 470 O CYS A 34 8.311 -9.829 1.189 1.00 0.00 O ATOM 471 CB CYS A 34 9.886 -7.669 2.665 1.00 0.00 C ATOM 472 SG CYS A 34 8.823 -6.193 2.759 1.00 0.00 S ATOM 0 H CYS A 34 10.314 -6.209 0.659 1.00 0.00 H new ATOM 0 HA CYS A 34 10.829 -9.002 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.453 -8.455 3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.860 -7.429 3.090 1.00 0.00 H new ATOM 0 HG CYS A 34 7.937 -6.355 3.697 1.00 0.00 H new ATOM 477 N LEU A 35 8.176 -8.102 -0.247 1.00 0.00 N ATOM 478 CA LEU A 35 6.918 -8.548 -0.835 1.00 0.00 C ATOM 479 C LEU A 35 5.805 -8.563 0.207 1.00 0.00 C ATOM 480 O LEU A 35 5.111 -9.566 0.376 1.00 0.00 O ATOM 481 CB LEU A 35 7.081 -9.942 -1.443 1.00 0.00 C ATOM 482 CG LEU A 35 7.730 -9.999 -2.827 1.00 0.00 C ATOM 483 CD1 LEU A 35 7.043 -9.031 -3.779 1.00 0.00 C ATOM 484 CD2 LEU A 35 9.217 -9.691 -2.732 1.00 0.00 C ATOM 0 H LEU A 35 8.543 -7.237 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 35 6.645 -7.845 -1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.676 -10.547 -0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.097 -10.407 -1.506 1.00 0.00 H new ATOM 0 HG LEU A 35 7.613 -11.009 -3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.518 -9.085 -4.759 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.990 -9.297 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.128 -8.016 -3.390 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.662 -9.736 -3.726 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.356 -8.693 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.700 -10.423 -2.085 1.00 0.00 H new ATOM 496 N HIS A 36 5.638 -7.443 0.904 1.00 0.00 N ATOM 497 CA HIS A 36 4.607 -7.326 1.929 1.00 0.00 C ATOM 498 C HIS A 36 3.510 -6.361 1.488 1.00 0.00 C ATOM 499 O HIS A 36 3.785 -5.326 0.880 1.00 0.00 O ATOM 500 CB HIS A 36 5.219 -6.852 3.247 1.00 0.00 C ATOM 501 CG HIS A 36 5.978 -7.920 3.973 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.950 -7.647 4.912 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.901 -9.270 3.895 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.440 -8.782 5.378 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.820 -9.782 4.777 1.00 0.00 N ATOM 0 H HIS A 36 6.204 -6.604 0.777 1.00 0.00 H new ATOM 0 HA HIS A 36 4.163 -8.311 2.077 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.887 -6.015 3.047 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.425 -6.479 3.894 1.00 0.00 H new ATOM 0 HD2 HIS A 36 5.240 -9.838 3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.216 -8.876 6.124 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.996 -10.773 4.942 1.00 0.00 H new ATOM 513 N THR A 37 2.264 -6.707 1.798 1.00 0.00 N ATOM 514 CA THR A 37 1.126 -5.874 1.433 1.00 0.00 C ATOM 515 C THR A 37 0.896 -4.775 2.465 1.00 0.00 C ATOM 516 O THR A 37 0.803 -5.044 3.662 1.00 0.00 O ATOM 517 CB THR A 37 -0.160 -6.709 1.294 1.00 0.00 C ATOM 518 OG1 THR A 37 0.115 -7.917 0.575 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.243 -5.920 0.573 1.00 0.00 C ATOM 0 H THR A 37 2.018 -7.559 2.301 1.00 0.00 H new ATOM 0 HA THR A 37 1.362 -5.421 0.470 1.00 0.00 H new ATOM 0 HB THR A 37 -0.516 -6.955 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.708 -8.443 0.492 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.142 -6.531 0.487 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.471 -5.016 1.137 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.893 -5.647 -0.423 1.00 0.00 H new ATOM 527 N PHE A 38 0.803 -3.536 1.992 1.00 0.00 N ATOM 528 CA PHE A 38 0.584 -2.396 2.874 1.00 0.00 C ATOM 529 C PHE A 38 -0.125 -1.265 2.135 1.00 0.00 C ATOM 530 O PHE A 38 0.403 -0.713 1.169 1.00 0.00 O ATOM 531 CB PHE A 38 1.915 -1.897 3.438 1.00 0.00 C ATOM 532 CG PHE A 38 2.443 -2.739 4.564 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.714 -2.895 5.732 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.668 -3.377 4.455 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.197 -3.669 6.770 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.157 -4.153 5.489 1.00 0.00 C ATOM 537 CZ PHE A 38 3.420 -4.300 6.648 1.00 0.00 C ATOM 0 H PHE A 38 0.876 -3.296 1.003 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.051 -2.722 3.697 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.653 -1.872 2.637 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.790 -0.872 3.789 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.756 -2.406 5.832 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.248 -3.267 3.551 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.619 -3.780 7.676 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.114 -4.644 5.391 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.799 -4.907 7.457 1.00 0.00 H new ATOM 547 N CYS A 39 -1.324 -0.925 2.595 1.00 0.00 N ATOM 548 CA CYS A 39 -2.107 0.139 1.978 1.00 0.00 C ATOM 549 C CYS A 39 -1.207 1.287 1.531 1.00 0.00 C ATOM 550 O CYS A 39 -0.357 1.756 2.289 1.00 0.00 O ATOM 551 CB CYS A 39 -3.163 0.656 2.957 1.00 0.00 C ATOM 552 SG CYS A 39 -4.053 -0.657 3.853 1.00 0.00 S ATOM 0 H CYS A 39 -1.775 -1.371 3.394 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.605 -0.272 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.681 1.313 3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.885 1.261 2.409 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.739 -0.611 5.114 1.00 0.00 H new ATOM 557 N LYS A 40 -1.399 1.736 0.296 1.00 0.00 N ATOM 558 CA LYS A 40 -0.608 2.831 -0.254 1.00 0.00 C ATOM 559 C LYS A 40 -0.448 3.953 0.767 1.00 0.00 C ATOM 560 O LYS A 40 0.666 4.395 1.048 1.00 0.00 O ATOM 561 CB LYS A 40 -1.263 3.373 -1.526 1.00 0.00 C ATOM 562 CG LYS A 40 -0.275 3.969 -2.513 1.00 0.00 C ATOM 563 CD LYS A 40 -0.137 5.471 -2.327 1.00 0.00 C ATOM 564 CE LYS A 40 0.972 6.041 -3.198 1.00 0.00 C ATOM 565 NZ LYS A 40 1.216 7.482 -2.912 1.00 0.00 N ATOM 0 H LYS A 40 -2.097 1.358 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 40 0.381 2.444 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.810 2.567 -2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.994 4.134 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.698 3.495 -2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.603 3.756 -3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.081 5.957 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.072 5.691 -1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.890 5.477 -3.032 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.708 5.919 -4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.215 7.708 -3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.612 8.065 -3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.992 7.681 -1.916 1.00 0.00 H new ATOM 579 N SER A 41 -1.568 4.407 1.320 1.00 0.00 N ATOM 580 CA SER A 41 -1.552 5.480 2.308 1.00 0.00 C ATOM 581 C SER A 41 -0.753 5.069 3.542 1.00 0.00 C ATOM 582 O SER A 41 0.060 5.839 4.054 1.00 0.00 O ATOM 583 CB SER A 41 -2.980 5.852 2.711 1.00 0.00 C ATOM 584 OG SER A 41 -3.503 6.860 1.864 1.00 0.00 O ATOM 0 H SER A 41 -2.498 4.049 1.101 1.00 0.00 H new ATOM 0 HA SER A 41 -1.072 6.349 1.858 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.616 4.968 2.665 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.991 6.199 3.744 1.00 0.00 H new ATOM 0 HG SER A 41 -4.417 7.079 2.141 1.00 0.00 H new ATOM 590 N CYS A 42 -0.992 3.851 4.015 1.00 0.00 N ATOM 591 CA CYS A 42 -0.297 3.336 5.189 1.00 0.00 C ATOM 592 C CYS A 42 1.212 3.321 4.964 1.00 0.00 C ATOM 593 O CYS A 42 1.954 4.055 5.619 1.00 0.00 O ATOM 594 CB CYS A 42 -0.788 1.925 5.520 1.00 0.00 C ATOM 595 SG CYS A 42 -2.354 1.882 6.450 1.00 0.00 S ATOM 0 H CYS A 42 -1.662 3.201 3.603 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.515 3.996 6.029 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.914 1.368 4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.020 1.411 6.098 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.677 0.648 6.699 1.00 0.00 H new ATOM 600 N ILE A 43 1.659 2.482 4.036 1.00 0.00 N ATOM 601 CA ILE A 43 3.078 2.374 3.724 1.00 0.00 C ATOM 602 C ILE A 43 3.712 3.751 3.561 1.00 0.00 C ATOM 603 O ILE A 43 4.823 3.995 4.032 1.00 0.00 O ATOM 604 CB ILE A 43 3.312 1.558 2.440 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.811 1.379 2.188 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.648 2.238 1.252 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.506 0.547 3.244 1.00 0.00 C ATOM 0 H ILE A 43 1.058 1.867 3.487 1.00 0.00 H new ATOM 0 HA ILE A 43 3.546 1.858 4.562 1.00 0.00 H new ATOM 0 HB ILE A 43 2.864 0.573 2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.954 0.910 1.215 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.283 2.360 2.141 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.822 1.649 0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.576 2.318 1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 43 3.069 3.235 1.121 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.565 0.462 3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.394 1.026 4.217 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.060 -0.447 3.276 1.00 0.00 H new ATOM 619 N VAL A 44 2.998 4.650 2.891 1.00 0.00 N ATOM 620 CA VAL A 44 3.489 6.004 2.667 1.00 0.00 C ATOM 621 C VAL A 44 3.476 6.813 3.959 1.00 0.00 C ATOM 622 O VAL A 44 4.352 7.648 4.189 1.00 0.00 O ATOM 623 CB VAL A 44 2.647 6.738 1.606 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.904 8.236 1.663 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.944 6.190 0.219 1.00 0.00 C ATOM 0 H VAL A 44 2.077 4.465 2.494 1.00 0.00 H new ATOM 0 HA VAL A 44 4.514 5.914 2.308 1.00 0.00 H new ATOM 0 HB VAL A 44 1.592 6.567 1.821 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.301 8.738 0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.636 8.614 2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.959 8.432 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.341 6.720 -0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.001 6.330 -0.009 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.704 5.127 0.189 1.00 0.00 H new ATOM 635 N ARG A 45 2.478 6.561 4.799 1.00 0.00 N ATOM 636 CA ARG A 45 2.351 7.266 6.069 1.00 0.00 C ATOM 637 C ARG A 45 3.370 6.752 7.081 1.00 0.00 C ATOM 638 O ARG A 45 3.791 7.482 7.980 1.00 0.00 O ATOM 639 CB ARG A 45 0.936 7.105 6.627 1.00 0.00 C ATOM 640 CG ARG A 45 0.548 8.184 7.625 1.00 0.00 C ATOM 641 CD ARG A 45 -0.962 8.326 7.734 1.00 0.00 C ATOM 642 NE ARG A 45 -1.346 9.478 8.545 1.00 0.00 N ATOM 643 CZ ARG A 45 -2.480 9.546 9.235 1.00 0.00 C ATOM 644 NH1 ARG A 45 -3.335 8.533 9.212 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.759 10.628 9.949 1.00 0.00 N ATOM 0 H ARG A 45 1.745 5.874 4.623 1.00 0.00 H new ATOM 0 HA ARG A 45 2.545 8.323 5.889 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.225 7.114 5.800 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.853 6.130 7.108 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.963 7.942 8.603 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.983 9.136 7.321 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.390 8.426 6.736 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.381 7.419 8.171 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.709 10.274 8.584 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.123 7.699 8.664 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.205 8.587 9.742 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.103 11.409 9.969 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.629 10.679 10.478 1.00 0.00 H new ATOM 659 N HIS A 46 3.763 5.491 6.930 1.00 0.00 N ATOM 660 CA HIS A 46 4.733 4.879 7.831 1.00 0.00 C ATOM 661 C HIS A 46 6.156 5.263 7.439 1.00 0.00 C ATOM 662 O HIS A 46 7.058 5.282 8.277 1.00 0.00 O ATOM 663 CB HIS A 46 4.581 3.357 7.820 1.00 0.00 C ATOM 664 CG HIS A 46 5.498 2.657 8.776 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.166 2.408 10.091 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.740 2.151 8.600 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.166 1.781 10.683 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.133 1.611 9.801 1.00 0.00 N ATOM 0 H HIS A 46 3.425 4.873 6.192 1.00 0.00 H new ATOM 0 HA HIS A 46 4.540 5.249 8.838 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.550 3.101 8.065 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.770 2.988 6.812 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.315 2.168 7.686 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.189 1.461 11.714 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.027 1.153 9.981 1.00 0.00 H new ATOM 676 N PHE A 47 6.351 5.567 6.160 1.00 0.00 N ATOM 677 CA PHE A 47 7.665 5.949 5.657 1.00 0.00 C ATOM 678 C PHE A 47 8.014 7.375 6.074 1.00 0.00 C ATOM 679 O PHE A 47 9.188 7.725 6.204 1.00 0.00 O ATOM 680 CB PHE A 47 7.706 5.828 4.132 1.00 0.00 C ATOM 681 CG PHE A 47 8.026 4.443 3.649 1.00 0.00 C ATOM 682 CD1 PHE A 47 9.030 3.701 4.249 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.324 3.883 2.594 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.328 2.425 3.807 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.616 2.608 2.148 1.00 0.00 C ATOM 686 CZ PHE A 47 8.620 1.878 2.755 1.00 0.00 C ATOM 0 H PHE A 47 5.616 5.556 5.453 1.00 0.00 H new ATOM 0 HA PHE A 47 8.402 5.272 6.089 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.741 6.132 3.725 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.450 6.522 3.740 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.587 4.124 5.072 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.539 4.449 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 47 10.113 1.857 4.284 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.060 2.183 1.326 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.851 0.882 2.407 1.00 0.00 H new ATOM 696 N TYR A 48 6.988 8.192 6.283 1.00 0.00 N ATOM 697 CA TYR A 48 7.185 9.580 6.683 1.00 0.00 C ATOM 698 C TYR A 48 7.815 9.663 8.070 1.00 0.00 C ATOM 699 O TYR A 48 8.639 10.537 8.339 1.00 0.00 O ATOM 700 CB TYR A 48 5.853 10.331 6.669 1.00 0.00 C ATOM 701 CG TYR A 48 5.542 10.989 5.344 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.485 11.782 4.702 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.305 10.819 4.735 1.00 0.00 C ATOM 704 CE1 TYR A 48 6.206 12.386 3.491 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.017 11.418 3.524 1.00 0.00 C ATOM 706 CZ TYR A 48 4.971 12.201 2.906 1.00 0.00 C ATOM 707 OH TYR A 48 4.687 12.800 1.700 1.00 0.00 O ATOM 0 H TYR A 48 6.011 7.917 6.182 1.00 0.00 H new ATOM 0 HA TYR A 48 7.863 10.045 5.968 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.051 9.636 6.917 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.867 11.093 7.449 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.453 11.929 5.158 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.556 10.208 5.217 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.951 12.999 3.006 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.051 11.274 3.063 1.00 0.00 H new ATOM 0 HH TYR A 48 3.775 12.568 1.426 1.00 0.00 H new ATOM 717 N TYR A 49 7.420 8.747 8.947 1.00 0.00 N ATOM 718 CA TYR A 49 7.943 8.716 10.308 1.00 0.00 C ATOM 719 C TYR A 49 9.077 7.703 10.433 1.00 0.00 C ATOM 720 O TYR A 49 10.107 7.981 11.046 1.00 0.00 O ATOM 721 CB TYR A 49 6.828 8.375 11.297 1.00 0.00 C ATOM 722 CG TYR A 49 5.536 9.113 11.032 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.371 10.433 11.434 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.479 8.492 10.378 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.192 11.111 11.195 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.297 9.163 10.133 1.00 0.00 C ATOM 727 CZ TYR A 49 3.158 10.472 10.544 1.00 0.00 C ATOM 728 OH TYR A 49 1.982 11.145 10.302 1.00 0.00 O ATOM 0 H TYR A 49 6.739 8.016 8.740 1.00 0.00 H new ATOM 0 HA TYR A 49 8.337 9.705 10.542 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.638 7.302 11.261 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.167 8.605 12.307 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.179 10.938 11.942 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.584 7.467 10.056 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.080 12.136 11.516 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.486 8.665 9.622 1.00 0.00 H new ATOM 0 HH TYR A 49 1.357 10.553 9.834 1.00 0.00 H new ATOM 738 N SER A 50 8.879 6.528 9.845 1.00 0.00 N ATOM 739 CA SER A 50 9.883 5.471 9.892 1.00 0.00 C ATOM 740 C SER A 50 10.246 5.003 8.486 1.00 0.00 C ATOM 741 O SER A 50 9.429 4.401 7.791 1.00 0.00 O ATOM 742 CB SER A 50 9.371 4.289 10.719 1.00 0.00 C ATOM 743 OG SER A 50 9.627 4.484 12.099 1.00 0.00 O ATOM 0 H SER A 50 8.033 6.284 9.330 1.00 0.00 H new ATOM 0 HA SER A 50 10.779 5.875 10.364 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.300 4.165 10.558 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.852 3.370 10.383 1.00 0.00 H new ATOM 0 HG SER A 50 9.289 3.716 12.606 1.00 0.00 H new ATOM 749 N ASN A 51 11.477 5.286 8.075 1.00 0.00 N ATOM 750 CA ASN A 51 11.950 4.896 6.752 1.00 0.00 C ATOM 751 C ASN A 51 12.261 3.403 6.704 1.00 0.00 C ATOM 752 O ASN A 51 13.315 2.994 6.216 1.00 0.00 O ATOM 753 CB ASN A 51 13.195 5.700 6.374 1.00 0.00 C ATOM 754 CG ASN A 51 13.317 5.909 4.877 1.00 0.00 C ATOM 755 OD1 ASN A 51 12.324 6.145 4.189 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.539 5.821 4.365 1.00 0.00 N ATOM 0 H ASN A 51 12.166 5.784 8.639 1.00 0.00 H new ATOM 0 HA ASN A 51 11.158 5.108 6.034 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.163 6.669 6.872 1.00 0.00 H new ATOM 0 HB3 ASN A 51 14.082 5.183 6.739 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.683 5.951 3.364 1.00 0.00 H new ATOM 0 HD22 ASN A 51 15.334 5.624 4.973 1.00 0.00 H new ATOM 763 N ARG A 52 11.337 2.595 7.213 1.00 0.00 N ATOM 764 CA ARG A 52 11.513 1.148 7.229 1.00 0.00 C ATOM 765 C ARG A 52 10.171 0.435 7.087 1.00 0.00 C ATOM 766 O ARG A 52 9.120 1.075 7.023 1.00 0.00 O ATOM 767 CB ARG A 52 12.200 0.710 8.523 1.00 0.00 C ATOM 768 CG ARG A 52 13.596 1.286 8.696 1.00 0.00 C ATOM 769 CD ARG A 52 14.455 0.406 9.591 1.00 0.00 C ATOM 770 NE ARG A 52 15.546 1.155 10.210 1.00 0.00 N ATOM 771 CZ ARG A 52 15.410 1.864 11.325 1.00 0.00 C ATOM 772 NH1 ARG A 52 14.236 1.920 11.940 1.00 0.00 N ATOM 773 NH2 ARG A 52 16.449 2.518 11.828 1.00 0.00 N ATOM 0 H ARG A 52 10.459 2.918 7.620 1.00 0.00 H new ATOM 0 HA ARG A 52 12.142 0.875 6.382 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.584 1.010 9.371 1.00 0.00 H new ATOM 0 HB3 ARG A 52 12.260 -0.378 8.542 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.072 1.389 7.721 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.528 2.286 9.125 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.833 -0.037 10.368 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.866 -0.416 9.005 1.00 0.00 H new ATOM 0 HE ARG A 52 16.462 1.132 9.762 1.00 0.00 H new ATOM 0 HH11 ARG A 52 13.435 1.418 11.557 1.00 0.00 H new ATOM 0 HH12 ARG A 52 14.134 2.465 12.796 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.354 2.477 11.358 1.00 0.00 H new ATOM 0 HH22 ARG A 52 16.343 3.062 12.684 1.00 0.00 H new ATOM 787 N CYS A 53 10.213 -0.892 7.040 1.00 0.00 N ATOM 788 CA CYS A 53 9.002 -1.692 6.905 1.00 0.00 C ATOM 789 C CYS A 53 8.500 -2.153 8.270 1.00 0.00 C ATOM 790 O CYS A 53 9.228 -2.763 9.054 1.00 0.00 O ATOM 791 CB CYS A 53 9.263 -2.904 6.009 1.00 0.00 C ATOM 792 SG CYS A 53 7.754 -3.777 5.480 1.00 0.00 S ATOM 0 H CYS A 53 11.074 -1.437 7.093 1.00 0.00 H new ATOM 0 HA CYS A 53 8.234 -1.069 6.446 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.810 -2.577 5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.907 -3.604 6.541 1.00 0.00 H new ATOM 0 HG CYS A 53 8.054 -4.640 4.556 1.00 0.00 H new ATOM 797 N PRO A 54 7.225 -1.856 8.564 1.00 0.00 N ATOM 798 CA PRO A 54 6.597 -2.231 9.834 1.00 0.00 C ATOM 799 C PRO A 54 6.375 -3.735 9.949 1.00 0.00 C ATOM 800 O PRO A 54 5.692 -4.205 10.859 1.00 0.00 O ATOM 801 CB PRO A 54 5.256 -1.494 9.797 1.00 0.00 C ATOM 802 CG PRO A 54 4.965 -1.308 8.348 1.00 0.00 C ATOM 803 CD PRO A 54 6.299 -1.131 7.678 1.00 0.00 C ATOM 0 HA PRO A 54 7.220 -1.970 10.690 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.473 -2.073 10.287 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.316 -0.537 10.315 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.436 -2.170 7.942 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.328 -0.438 8.186 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.300 -1.545 6.670 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.568 -0.078 7.590 1.00 0.00 H new ATOM 811 N LYS A 55 6.958 -4.487 9.021 1.00 0.00 N ATOM 812 CA LYS A 55 6.826 -5.939 9.018 1.00 0.00 C ATOM 813 C LYS A 55 8.172 -6.608 9.275 1.00 0.00 C ATOM 814 O LYS A 55 8.395 -7.194 10.335 1.00 0.00 O ATOM 815 CB LYS A 55 6.253 -6.417 7.683 1.00 0.00 C ATOM 816 CG LYS A 55 5.361 -7.641 7.806 1.00 0.00 C ATOM 817 CD LYS A 55 4.250 -7.628 6.770 1.00 0.00 C ATOM 818 CE LYS A 55 2.959 -8.207 7.330 1.00 0.00 C ATOM 819 NZ LYS A 55 2.136 -8.854 6.271 1.00 0.00 N ATOM 0 H LYS A 55 7.527 -4.114 8.261 1.00 0.00 H new ATOM 0 HA LYS A 55 6.143 -6.218 9.820 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.682 -5.606 7.231 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.076 -6.644 7.005 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.961 -8.543 7.686 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.927 -7.677 8.805 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.076 -6.606 6.434 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.559 -8.202 5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.194 -8.937 8.104 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.381 -7.414 7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.265 -9.236 6.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.890 -8.151 5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.677 -9.627 5.835 1.00 0.00 H new ATOM 833 N CYS A 56 9.069 -6.517 8.298 1.00 0.00 N ATOM 834 CA CYS A 56 10.394 -7.112 8.418 1.00 0.00 C ATOM 835 C CYS A 56 11.386 -6.116 9.012 1.00 0.00 C ATOM 836 O CYS A 56 12.526 -6.466 9.314 1.00 0.00 O ATOM 837 CB CYS A 56 10.888 -7.586 7.050 1.00 0.00 C ATOM 838 SG CYS A 56 10.659 -6.370 5.713 1.00 0.00 S ATOM 0 H CYS A 56 8.901 -6.036 7.414 1.00 0.00 H new ATOM 0 HA CYS A 56 10.321 -7.969 9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.947 -7.833 7.124 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.364 -8.504 6.785 1.00 0.00 H new ATOM 0 HG CYS A 56 9.695 -6.759 4.933 1.00 0.00 H new ATOM 843 N ASN A 57 10.943 -4.874 9.176 1.00 0.00 N ATOM 844 CA ASN A 57 11.791 -3.827 9.733 1.00 0.00 C ATOM 845 C ASN A 57 12.997 -3.569 8.835 1.00 0.00 C ATOM 846 O ASN A 57 14.140 -3.594 9.292 1.00 0.00 O ATOM 847 CB ASN A 57 12.260 -4.215 11.137 1.00 0.00 C ATOM 848 CG ASN A 57 11.145 -4.134 12.162 1.00 0.00 C ATOM 849 OD1 ASN A 57 9.974 -4.328 11.838 1.00 0.00 O ATOM 850 ND2 ASN A 57 11.506 -3.845 13.407 1.00 0.00 N ATOM 0 H ASN A 57 10.001 -4.568 8.931 1.00 0.00 H new ATOM 0 HA ASN A 57 11.203 -2.911 9.794 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.658 -5.229 11.117 1.00 0.00 H new ATOM 0 HB3 ASN A 57 13.076 -3.558 11.439 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.800 -3.776 14.140 1.00 0.00 H new ATOM 0 HD22 ASN A 57 12.489 -3.692 13.630 1.00 0.00 H new ATOM 857 N ILE A 58 12.734 -3.320 7.557 1.00 0.00 N ATOM 858 CA ILE A 58 13.797 -3.055 6.596 1.00 0.00 C ATOM 859 C ILE A 58 13.671 -1.653 6.010 1.00 0.00 C ATOM 860 O ILE A 58 12.574 -1.201 5.682 1.00 0.00 O ATOM 861 CB ILE A 58 13.787 -4.082 5.448 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.562 -3.870 4.556 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.806 -5.498 6.004 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.546 -4.758 3.332 1.00 0.00 C ATOM 0 H ILE A 58 11.794 -3.296 7.163 1.00 0.00 H new ATOM 0 HA ILE A 58 14.740 -3.137 7.137 1.00 0.00 H new ATOM 0 HB ILE A 58 14.682 -3.938 4.843 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.661 -4.054 5.141 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.529 -2.828 4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.799 -6.212 5.181 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.706 -5.642 6.602 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.927 -5.655 6.629 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.650 -4.554 2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.429 -4.558 2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.547 -5.803 3.641 1.00 0.00 H new ATOM 876 N VAL A 59 14.803 -0.968 5.879 1.00 0.00 N ATOM 877 CA VAL A 59 14.821 0.382 5.329 1.00 0.00 C ATOM 878 C VAL A 59 14.494 0.373 3.840 1.00 0.00 C ATOM 879 O VAL A 59 15.284 -0.100 3.022 1.00 0.00 O ATOM 880 CB VAL A 59 16.190 1.055 5.539 1.00 0.00 C ATOM 881 CG1 VAL A 59 17.298 0.218 4.918 1.00 0.00 C ATOM 882 CG2 VAL A 59 16.186 2.462 4.959 1.00 0.00 C ATOM 0 H VAL A 59 15.720 -1.326 6.147 1.00 0.00 H new ATOM 0 HA VAL A 59 14.059 0.951 5.862 1.00 0.00 H new ATOM 0 HB VAL A 59 16.379 1.128 6.610 1.00 0.00 H new ATOM 0 HG11 VAL A 59 18.258 0.710 5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 59 17.314 -0.768 5.383 1.00 0.00 H new ATOM 0 HG13 VAL A 59 17.117 0.111 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 59 17.161 2.923 5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 59 15.975 2.415 3.891 1.00 0.00 H new ATOM 0 HG23 VAL A 59 15.419 3.058 5.454 1.00 0.00 H new ATOM 892 N VAL A 60 13.324 0.901 3.493 1.00 0.00 N ATOM 893 CA VAL A 60 12.892 0.956 2.102 1.00 0.00 C ATOM 894 C VAL A 60 12.995 2.373 1.550 1.00 0.00 C ATOM 895 O VAL A 60 12.314 3.285 2.022 1.00 0.00 O ATOM 896 CB VAL A 60 11.443 0.458 1.944 1.00 0.00 C ATOM 897 CG1 VAL A 60 10.958 0.670 0.518 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.337 -1.007 2.339 1.00 0.00 C ATOM 0 H VAL A 60 12.658 1.297 4.157 1.00 0.00 H new ATOM 0 HA VAL A 60 13.556 0.301 1.538 1.00 0.00 H new ATOM 0 HB VAL A 60 10.804 1.037 2.610 1.00 0.00 H new ATOM 0 HG11 VAL A 60 9.933 0.312 0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 60 10.995 1.732 0.275 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.598 0.118 -0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.306 -1.342 2.221 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.988 -1.604 1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.641 -1.126 3.379 1.00 0.00 H new