USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 453 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 62 GLN : amide:sc= -1.28 K(o=-1.8,f=-3.1!) USER MOD Set 1.2: A 64 TYR OH : rot 70:sc= -0.521 USER MOD Set 2.1: A 52 LYS NZ :NH3+ -140:sc= -0.08 (180deg=-0.454) USER MOD Set 2.2: A 53 GLN : amide:sc= -0.0561 X(o=-0.14,f=-0.63) USER MOD Set 3.1: A 49 THR OG1 : rot 130:sc=0.000893 USER MOD Set 3.2: A 54 LYS NZ :NH3+ 180:sc= -0.0607 (180deg=-0.0607) USER MOD Set 4.1: A 44 CYS SG : rot 11:sc= 1.29 USER MOD Set 4.2: A 47 CYS SG : rot 180:sc= 0.375 USER MOD Set 4.3: A 65 CYS SG : rot -63:sc= 1.39 USER MOD Set 4.4: A 68 HIS : no HE2:sc= -7.72! C(o=-4.7!,f=-5.4!) USER MOD Set 5.1: A 42 TYR OH : rot 11:sc= 0.75 USER MOD Set 5.2: A 56 HIS : no HD1:sc= -2.48! C(o=-1.7!,f=-14!) USER MOD Set 6.1: A 18 CYS SG : rot -146:sc= 0.499! USER MOD Set 6.2: A 21 CYS SG : rot 180:sc= 0.805 USER MOD Set 6.3: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 6.4: A 38 HIS : no HE2:sc= -6.33! C(o=-6!,f=-12!) USER MOD Set 6.5: A 41 CYS SG : rot -173:sc= -0.961 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -3.85! K(o=-3.8!,f=-4.8) USER MOD Single : A 45 THR OG1 : rot 88:sc= 0.887 USER MOD Single : A 50 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.0052) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.315 -7.115 -3.091 1.00 0.00 N ATOM 186 CA PRO A 16 -13.964 -7.398 -2.599 1.00 0.00 C ATOM 187 C PRO A 16 -13.747 -6.894 -1.176 1.00 0.00 C ATOM 188 O PRO A 16 -13.604 -5.693 -0.948 1.00 0.00 O ATOM 189 CB PRO A 16 -13.064 -6.639 -3.578 1.00 0.00 C ATOM 190 CG PRO A 16 -13.920 -5.540 -4.105 1.00 0.00 C ATOM 191 CD PRO A 16 -15.319 -6.089 -4.148 1.00 0.00 C ATOM 0 HA PRO A 16 -13.763 -8.468 -2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.178 -6.246 -3.079 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.715 -7.289 -4.381 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.865 -4.661 -3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.591 -5.231 -5.097 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.061 -5.314 -3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.553 -6.517 -5.123 1.00 0.00 H new ATOM 199 N MET A 17 -13.725 -7.819 -0.223 1.00 0.00 N ATOM 200 CA MET A 17 -13.524 -7.468 1.178 1.00 0.00 C ATOM 201 C MET A 17 -12.152 -6.835 1.389 1.00 0.00 C ATOM 202 O MET A 17 -11.123 -7.483 1.197 1.00 0.00 O ATOM 203 CB MET A 17 -13.669 -8.707 2.063 1.00 0.00 C ATOM 204 CG MET A 17 -15.105 -9.006 2.461 1.00 0.00 C ATOM 205 SD MET A 17 -15.217 -10.134 3.863 1.00 0.00 S ATOM 206 CE MET A 17 -16.257 -9.190 4.975 1.00 0.00 C ATOM 0 H MET A 17 -13.844 -8.817 -0.395 1.00 0.00 H new ATOM 0 HA MET A 17 -14.286 -6.741 1.457 1.00 0.00 H new ATOM 0 HB2 MET A 17 -13.260 -9.569 1.536 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.072 -8.571 2.965 1.00 0.00 H new ATOM 0 HG2 MET A 17 -15.611 -8.073 2.709 1.00 0.00 H new ATOM 0 HG3 MET A 17 -15.632 -9.437 1.610 1.00 0.00 H new ATOM 0 HE1 MET A 17 -16.418 -9.757 5.892 1.00 0.00 H new ATOM 0 HE2 MET A 17 -15.770 -8.245 5.214 1.00 0.00 H new ATOM 0 HE3 MET A 17 -17.216 -8.993 4.497 1.00 0.00 H new ATOM 216 N CYS A 18 -12.145 -5.566 1.784 1.00 0.00 N ATOM 217 CA CYS A 18 -10.900 -4.846 2.020 1.00 0.00 C ATOM 218 C CYS A 18 -9.989 -5.627 2.963 1.00 0.00 C ATOM 219 O CYS A 18 -10.441 -6.518 3.682 1.00 0.00 O ATOM 220 CB CYS A 18 -11.190 -3.462 2.604 1.00 0.00 C ATOM 221 SG CYS A 18 -9.702 -2.544 3.117 1.00 0.00 S ATOM 0 H CYS A 18 -12.988 -5.015 1.947 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.390 -4.731 1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.730 -2.873 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.850 -3.574 3.465 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.979 -1.816 4.158 1.00 0.00 H new ATOM 226 N ASP A 19 -8.705 -5.286 2.954 1.00 0.00 N ATOM 227 CA ASP A 19 -7.731 -5.954 3.809 1.00 0.00 C ATOM 228 C ASP A 19 -7.469 -5.141 5.073 1.00 0.00 C ATOM 229 O ASP A 19 -7.434 -5.684 6.177 1.00 0.00 O ATOM 230 CB ASP A 19 -6.421 -6.175 3.050 1.00 0.00 C ATOM 231 CG ASP A 19 -5.216 -6.194 3.969 1.00 0.00 C ATOM 232 OD1 ASP A 19 -5.359 -6.643 5.125 1.00 0.00 O ATOM 233 OD2 ASP A 19 -4.129 -5.759 3.532 1.00 0.00 O ATOM 0 H ASP A 19 -8.315 -4.551 2.364 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.142 -6.921 4.099 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.474 -7.118 2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.296 -5.386 2.309 1.00 0.00 H new ATOM 238 N LYS A 20 -7.286 -3.836 4.904 1.00 0.00 N ATOM 239 CA LYS A 20 -7.028 -2.947 6.030 1.00 0.00 C ATOM 240 C LYS A 20 -8.122 -3.074 7.085 1.00 0.00 C ATOM 241 O LYS A 20 -7.848 -3.403 8.240 1.00 0.00 O ATOM 242 CB LYS A 20 -6.934 -1.497 5.550 1.00 0.00 C ATOM 243 CG LYS A 20 -6.561 -0.515 6.648 1.00 0.00 C ATOM 244 CD LYS A 20 -5.772 0.661 6.099 1.00 0.00 C ATOM 245 CE LYS A 20 -5.556 1.730 7.160 1.00 0.00 C ATOM 246 NZ LYS A 20 -6.720 2.653 7.262 1.00 0.00 N ATOM 0 H LYS A 20 -7.312 -3.370 3.997 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.078 -3.237 6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.194 -1.435 4.752 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.892 -1.202 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.466 -0.152 7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.972 -1.026 7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.807 0.313 5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.302 1.092 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.384 1.254 8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.659 2.302 6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.534 3.367 7.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.869 3.126 6.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.571 2.111 7.514 1.00 0.00 H new ATOM 260 N CYS A 21 -9.360 -2.813 6.682 1.00 0.00 N ATOM 261 CA CYS A 21 -10.496 -2.900 7.592 1.00 0.00 C ATOM 262 C CYS A 21 -11.179 -4.260 7.482 1.00 0.00 C ATOM 263 O CYS A 21 -11.204 -5.033 8.439 1.00 0.00 O ATOM 264 CB CYS A 21 -11.502 -1.786 7.293 1.00 0.00 C ATOM 265 SG CYS A 21 -11.682 -1.403 5.522 1.00 0.00 S ATOM 0 H CYS A 21 -9.603 -2.539 5.730 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.124 -2.782 8.610 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.475 -2.073 7.692 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.195 -0.883 7.820 1.00 0.00 H new ATOM 0 HG CYS A 21 -12.554 -0.451 5.370 1.00 0.00 H new ATOM 270 N GLY A 22 -11.732 -4.545 6.308 1.00 0.00 N ATOM 271 CA GLY A 22 -12.407 -5.812 6.094 1.00 0.00 C ATOM 272 C GLY A 22 -13.895 -5.643 5.856 1.00 0.00 C ATOM 273 O GLY A 22 -14.713 -6.015 6.699 1.00 0.00 O ATOM 0 H GLY A 22 -11.725 -3.921 5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.960 -6.318 5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.251 -6.454 6.961 1.00 0.00 H new ATOM 277 N THR A 23 -14.249 -5.078 4.706 1.00 0.00 N ATOM 278 CA THR A 23 -15.647 -4.858 4.361 1.00 0.00 C ATOM 279 C THR A 23 -15.828 -4.731 2.853 1.00 0.00 C ATOM 280 O THR A 23 -15.095 -3.999 2.189 1.00 0.00 O ATOM 281 CB THR A 23 -16.201 -3.591 5.041 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.356 -2.471 4.754 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.300 -3.785 6.547 1.00 0.00 C ATOM 0 H THR A 23 -13.586 -4.764 3.998 1.00 0.00 H new ATOM 0 HA THR A 23 -16.201 -5.726 4.719 1.00 0.00 H new ATOM 0 HB THR A 23 -17.200 -3.402 4.648 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.716 -1.670 5.188 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.693 -2.878 7.006 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.967 -4.620 6.763 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.311 -3.997 6.952 1.00 0.00 H new ATOM 291 N GLY A 24 -16.811 -5.449 2.317 1.00 0.00 N ATOM 292 CA GLY A 24 -17.071 -5.402 0.890 1.00 0.00 C ATOM 293 C GLY A 24 -17.010 -3.993 0.336 1.00 0.00 C ATOM 294 O GLY A 24 -17.739 -3.109 0.787 1.00 0.00 O ATOM 0 H GLY A 24 -17.432 -6.062 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.343 -6.025 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.055 -5.826 0.689 1.00 0.00 H new ATOM 298 N ILE A 25 -16.138 -3.781 -0.644 1.00 0.00 N ATOM 299 CA ILE A 25 -15.984 -2.469 -1.260 1.00 0.00 C ATOM 300 C ILE A 25 -17.074 -2.217 -2.296 1.00 0.00 C ATOM 301 O ILE A 25 -17.716 -3.151 -2.777 1.00 0.00 O ATOM 302 CB ILE A 25 -14.607 -2.320 -1.933 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.495 -2.727 -0.964 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.403 -0.890 -2.411 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.227 -3.178 -1.655 1.00 0.00 C ATOM 0 H ILE A 25 -15.527 -4.502 -1.029 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.069 -1.733 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.569 -2.981 -2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.264 -1.883 -0.313 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.857 -3.532 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.425 -0.801 -2.884 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.180 -0.633 -3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.458 -0.211 -1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.483 -3.451 -0.907 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.443 -4.041 -2.284 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.841 -2.367 -2.272 1.00 0.00 H new ATOM 317 N VAL A 26 -17.277 -0.949 -2.638 1.00 0.00 N ATOM 318 CA VAL A 26 -18.287 -0.573 -3.620 1.00 0.00 C ATOM 319 C VAL A 26 -17.714 0.386 -4.658 1.00 0.00 C ATOM 320 O VAL A 26 -17.189 1.444 -4.317 1.00 0.00 O ATOM 321 CB VAL A 26 -19.507 0.084 -2.948 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.108 1.390 -2.278 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.615 0.313 -3.963 1.00 0.00 C ATOM 0 H VAL A 26 -16.755 -0.164 -2.249 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.605 -1.491 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.884 -0.591 -2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -19.983 1.840 -1.808 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.350 1.193 -1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -18.705 2.074 -3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.469 0.778 -3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.253 0.968 -4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.919 -0.642 -4.392 1.00 0.00 H new ATOM 333 N GLY A 27 -17.821 0.007 -5.928 1.00 0.00 N ATOM 334 CA GLY A 27 -17.310 0.844 -6.997 1.00 0.00 C ATOM 335 C GLY A 27 -15.797 0.812 -7.086 1.00 0.00 C ATOM 336 O GLY A 27 -15.181 -0.242 -6.929 1.00 0.00 O ATOM 0 H GLY A 27 -18.252 -0.865 -6.235 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.734 0.515 -7.946 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.640 1.871 -6.840 1.00 0.00 H new ATOM 340 N VAL A 28 -15.196 1.970 -7.341 1.00 0.00 N ATOM 341 CA VAL A 28 -13.746 2.071 -7.451 1.00 0.00 C ATOM 342 C VAL A 28 -13.059 1.487 -6.222 1.00 0.00 C ATOM 343 O VAL A 28 -13.435 1.784 -5.088 1.00 0.00 O ATOM 344 CB VAL A 28 -13.297 3.533 -7.630 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.922 4.419 -6.563 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.779 3.632 -7.595 1.00 0.00 C ATOM 0 H VAL A 28 -15.691 2.851 -7.475 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.455 1.499 -8.332 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.639 3.883 -8.604 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.593 5.448 -6.706 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -15.008 4.371 -6.641 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.613 4.073 -5.576 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.479 4.672 -7.723 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.412 3.264 -6.637 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.357 3.031 -8.400 1.00 0.00 H new ATOM 356 N PHE A 29 -12.050 0.654 -6.454 1.00 0.00 N ATOM 357 CA PHE A 29 -11.310 0.027 -5.365 1.00 0.00 C ATOM 358 C PHE A 29 -10.005 -0.579 -5.872 1.00 0.00 C ATOM 359 O PHE A 29 -9.865 -0.876 -7.059 1.00 0.00 O ATOM 360 CB PHE A 29 -12.162 -1.054 -4.697 1.00 0.00 C ATOM 361 CG PHE A 29 -12.461 -2.220 -5.595 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.442 -3.038 -6.055 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.763 -2.499 -5.980 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.714 -4.112 -6.881 1.00 0.00 C ATOM 365 CE2 PHE A 29 -14.042 -3.572 -6.806 1.00 0.00 C ATOM 366 CZ PHE A 29 -13.016 -4.379 -7.257 1.00 0.00 C ATOM 0 H PHE A 29 -11.726 0.397 -7.387 1.00 0.00 H new ATOM 0 HA PHE A 29 -11.071 0.797 -4.631 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.646 -1.414 -3.807 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -13.101 -0.612 -4.364 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.422 -2.834 -5.764 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.569 -1.871 -5.631 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.910 -4.742 -7.232 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -15.061 -3.779 -7.098 1.00 0.00 H new ATOM 0 HZ PHE A 29 -13.231 -5.218 -7.903 1.00 0.00 H new ATOM 376 N VAL A 30 -9.050 -0.759 -4.965 1.00 0.00 N ATOM 377 CA VAL A 30 -7.756 -1.330 -5.319 1.00 0.00 C ATOM 378 C VAL A 30 -7.835 -2.849 -5.421 1.00 0.00 C ATOM 379 O VAL A 30 -8.367 -3.515 -4.533 1.00 0.00 O ATOM 380 CB VAL A 30 -6.675 -0.951 -4.289 1.00 0.00 C ATOM 381 CG1 VAL A 30 -7.097 0.279 -3.500 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.392 -2.121 -3.359 1.00 0.00 C ATOM 0 H VAL A 30 -9.148 -0.517 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.483 -0.917 -6.290 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.756 -0.712 -4.824 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.321 0.532 -2.777 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.244 1.116 -4.182 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.029 0.072 -2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.626 -1.836 -2.638 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.305 -2.394 -2.830 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.042 -2.973 -3.942 1.00 0.00 H new ATOM 392 N LYS A 31 -7.301 -3.392 -6.510 1.00 0.00 N ATOM 393 CA LYS A 31 -7.309 -4.833 -6.729 1.00 0.00 C ATOM 394 C LYS A 31 -5.894 -5.399 -6.673 1.00 0.00 C ATOM 395 O LYS A 31 -5.122 -5.265 -7.624 1.00 0.00 O ATOM 396 CB LYS A 31 -7.947 -5.161 -8.081 1.00 0.00 C ATOM 397 CG LYS A 31 -8.384 -6.610 -8.212 1.00 0.00 C ATOM 398 CD LYS A 31 -7.258 -7.486 -8.735 1.00 0.00 C ATOM 399 CE LYS A 31 -7.473 -8.947 -8.370 1.00 0.00 C ATOM 400 NZ LYS A 31 -8.258 -9.668 -9.410 1.00 0.00 N ATOM 0 H LYS A 31 -6.857 -2.855 -7.255 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.898 -5.293 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.812 -4.515 -8.232 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.235 -4.932 -8.874 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.714 -6.981 -7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.239 -6.674 -8.885 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.191 -7.387 -9.818 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.308 -7.143 -8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.507 -9.435 -8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.993 -9.010 -7.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.383 -10.660 -9.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.190 -9.218 -9.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.750 -9.630 -10.317 1.00 0.00 H new ATOM 414 N LEU A 32 -5.559 -6.033 -5.554 1.00 0.00 N ATOM 415 CA LEU A 32 -4.236 -6.621 -5.375 1.00 0.00 C ATOM 416 C LEU A 32 -4.148 -7.982 -6.058 1.00 0.00 C ATOM 417 O LEU A 32 -5.164 -8.559 -6.447 1.00 0.00 O ATOM 418 CB LEU A 32 -3.918 -6.764 -3.885 1.00 0.00 C ATOM 419 CG LEU A 32 -3.906 -5.468 -3.074 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.873 -5.770 -1.584 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.718 -4.602 -3.470 1.00 0.00 C ATOM 0 H LEU A 32 -6.185 -6.153 -4.758 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.505 -5.957 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.649 -7.440 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.942 -7.240 -3.786 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.821 -4.918 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.865 -4.835 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.755 -6.349 -1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.976 -6.342 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.725 -3.684 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.792 -5.146 -3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.785 -4.356 -4.530 1.00 0.00 H new ATOM 433 N ARG A 33 -2.928 -8.491 -6.198 1.00 0.00 N ATOM 434 CA ARG A 33 -2.708 -9.784 -6.832 1.00 0.00 C ATOM 435 C ARG A 33 -3.881 -10.724 -6.573 1.00 0.00 C ATOM 436 O ARG A 33 -4.682 -10.996 -7.468 1.00 0.00 O ATOM 437 CB ARG A 33 -1.412 -10.415 -6.318 1.00 0.00 C ATOM 438 CG ARG A 33 -0.183 -10.020 -7.120 1.00 0.00 C ATOM 439 CD ARG A 33 0.497 -8.794 -6.530 1.00 0.00 C ATOM 440 NE ARG A 33 1.515 -8.250 -7.424 1.00 0.00 N ATOM 441 CZ ARG A 33 1.399 -7.082 -8.046 1.00 0.00 C ATOM 442 NH1 ARG A 33 0.314 -6.340 -7.872 1.00 0.00 N ATOM 443 NH2 ARG A 33 2.369 -6.654 -8.844 1.00 0.00 N ATOM 0 H ARG A 33 -2.077 -8.027 -5.880 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.624 -9.623 -7.907 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.265 -10.126 -5.277 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.514 -11.500 -6.336 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.521 -10.852 -7.143 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.470 -9.817 -8.152 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.251 -8.028 -6.324 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.955 -9.057 -5.576 1.00 0.00 H new ATOM 0 HE ARG A 33 2.362 -8.797 -7.580 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.434 -6.666 -7.259 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.227 -5.443 -8.351 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.205 -7.222 -8.980 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.278 -5.757 -9.321 1.00 0.00 H new ATOM 457 N ASP A 34 -3.976 -11.218 -5.343 1.00 0.00 N ATOM 458 CA ASP A 34 -5.052 -12.127 -4.965 1.00 0.00 C ATOM 459 C ASP A 34 -5.916 -11.519 -3.864 1.00 0.00 C ATOM 460 O ASP A 34 -6.772 -12.192 -3.290 1.00 0.00 O ATOM 461 CB ASP A 34 -4.477 -13.465 -4.498 1.00 0.00 C ATOM 462 CG ASP A 34 -3.399 -13.987 -5.427 1.00 0.00 C ATOM 463 OD1 ASP A 34 -3.740 -14.718 -6.381 1.00 0.00 O ATOM 464 OD2 ASP A 34 -2.213 -13.667 -5.200 1.00 0.00 O ATOM 0 H ASP A 34 -3.321 -11.004 -4.591 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.677 -12.295 -5.842 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.064 -13.350 -3.496 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.280 -14.199 -4.430 1.00 0.00 H new ATOM 469 N ARG A 35 -5.683 -10.243 -3.574 1.00 0.00 N ATOM 470 CA ARG A 35 -6.439 -9.545 -2.540 1.00 0.00 C ATOM 471 C ARG A 35 -6.977 -8.217 -3.064 1.00 0.00 C ATOM 472 O ARG A 35 -6.664 -7.805 -4.181 1.00 0.00 O ATOM 473 CB ARG A 35 -5.559 -9.302 -1.312 1.00 0.00 C ATOM 474 CG ARG A 35 -5.105 -10.580 -0.626 1.00 0.00 C ATOM 475 CD ARG A 35 -6.224 -11.199 0.196 1.00 0.00 C ATOM 476 NE ARG A 35 -5.891 -12.548 0.648 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.533 -12.838 1.894 1.00 0.00 C ATOM 478 NH1 ARG A 35 -5.464 -11.879 2.807 1.00 0.00 N ATOM 479 NH2 ARG A 35 -5.245 -14.089 2.228 1.00 0.00 N ATOM 0 H ARG A 35 -4.978 -9.672 -4.040 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.283 -10.173 -2.255 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.682 -8.729 -1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.109 -8.691 -0.596 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.764 -11.295 -1.375 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.254 -10.365 0.020 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.430 -10.568 1.060 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.136 -11.231 -0.400 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.936 -13.309 -0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.686 -10.916 2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.189 -12.104 3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.298 -14.829 1.528 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.970 -14.311 3.185 1.00 0.00 H new ATOM 493 N HIS A 36 -7.790 -7.551 -2.249 1.00 0.00 N ATOM 494 CA HIS A 36 -8.373 -6.270 -2.630 1.00 0.00 C ATOM 495 C HIS A 36 -8.328 -5.285 -1.465 1.00 0.00 C ATOM 496 O HIS A 36 -8.320 -5.686 -0.301 1.00 0.00 O ATOM 497 CB HIS A 36 -9.816 -6.460 -3.097 1.00 0.00 C ATOM 498 CG HIS A 36 -9.961 -7.465 -4.198 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.828 -8.823 -4.000 1.00 0.00 N ATOM 500 CD2 HIS A 36 -10.232 -7.304 -5.514 1.00 0.00 C ATOM 501 CE1 HIS A 36 -10.009 -9.453 -5.147 1.00 0.00 C ATOM 502 NE2 HIS A 36 -10.256 -8.554 -6.082 1.00 0.00 N ATOM 0 H HIS A 36 -8.059 -7.878 -1.321 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.785 -5.861 -3.452 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.426 -6.772 -2.249 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.209 -5.502 -3.437 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.399 -6.366 -6.023 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.963 -10.522 -5.295 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.435 -8.755 -7.066 1.00 0.00 H new ATOM 511 N ARG A 37 -8.299 -3.996 -1.787 1.00 0.00 N ATOM 512 CA ARG A 37 -8.254 -2.955 -0.768 1.00 0.00 C ATOM 513 C ARG A 37 -8.993 -1.704 -1.235 1.00 0.00 C ATOM 514 O ARG A 37 -9.290 -1.552 -2.420 1.00 0.00 O ATOM 515 CB ARG A 37 -6.803 -2.606 -0.429 1.00 0.00 C ATOM 516 CG ARG A 37 -6.380 -3.049 0.962 1.00 0.00 C ATOM 517 CD ARG A 37 -5.345 -2.106 1.556 1.00 0.00 C ATOM 518 NE ARG A 37 -4.582 -2.737 2.630 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.969 -2.058 3.593 1.00 0.00 C ATOM 520 NH1 ARG A 37 -4.030 -0.733 3.616 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.294 -2.703 4.535 1.00 0.00 N ATOM 0 H ARG A 37 -8.306 -3.648 -2.746 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.748 -3.335 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.145 -3.069 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.668 -1.528 -0.515 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.253 -3.090 1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.970 -4.058 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.663 -1.776 0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.844 -1.216 1.940 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.516 -3.755 2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.548 -0.234 2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.559 -0.214 4.356 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.245 -3.722 4.520 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.824 -2.180 5.274 1.00 0.00 H new ATOM 535 N HIS A 38 -9.287 -0.811 -0.295 1.00 0.00 N ATOM 536 CA HIS A 38 -9.991 0.427 -0.610 1.00 0.00 C ATOM 537 C HIS A 38 -9.037 1.458 -1.204 1.00 0.00 C ATOM 538 O HIS A 38 -7.822 1.395 -1.019 1.00 0.00 O ATOM 539 CB HIS A 38 -10.656 0.993 0.645 1.00 0.00 C ATOM 540 CG HIS A 38 -11.956 0.331 0.985 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.088 -0.590 2.003 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.186 0.462 0.437 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.342 -0.998 2.064 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.030 -0.374 1.125 1.00 0.00 N ATOM 0 H HIS A 38 -9.049 -0.922 0.691 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.760 0.202 -1.349 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -9.973 0.887 1.487 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -10.827 2.060 0.506 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.335 -0.906 2.613 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.454 1.105 -0.388 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -13.738 -1.720 2.763 1.00 0.00 H new ATOM 552 N PRO A 39 -9.599 2.431 -1.937 1.00 0.00 N ATOM 553 CA PRO A 39 -8.816 3.495 -2.574 1.00 0.00 C ATOM 554 C PRO A 39 -8.224 4.466 -1.558 1.00 0.00 C ATOM 555 O PRO A 39 -7.394 5.307 -1.902 1.00 0.00 O ATOM 556 CB PRO A 39 -9.840 4.206 -3.461 1.00 0.00 C ATOM 557 CG PRO A 39 -11.155 3.937 -2.813 1.00 0.00 C ATOM 558 CD PRO A 39 -11.041 2.569 -2.200 1.00 0.00 C ATOM 0 HA PRO A 39 -7.960 3.100 -3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.639 5.276 -3.519 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.815 3.822 -4.481 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.377 4.687 -2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.964 3.972 -3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.626 2.490 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.402 1.794 -2.877 1.00 0.00 H new ATOM 566 N GLU A 40 -8.658 4.345 -0.307 1.00 0.00 N ATOM 567 CA GLU A 40 -8.170 5.214 0.757 1.00 0.00 C ATOM 568 C GLU A 40 -7.349 4.423 1.772 1.00 0.00 C ATOM 569 O GLU A 40 -6.525 4.985 2.494 1.00 0.00 O ATOM 570 CB GLU A 40 -9.341 5.904 1.459 1.00 0.00 C ATOM 571 CG GLU A 40 -10.128 4.984 2.377 1.00 0.00 C ATOM 572 CD GLU A 40 -10.996 5.745 3.361 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.736 6.649 2.922 1.00 0.00 O ATOM 574 OE2 GLU A 40 -10.934 5.436 4.570 1.00 0.00 O ATOM 0 H GLU A 40 -9.346 3.654 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.528 5.971 0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.961 6.745 2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.014 6.315 0.706 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.757 4.328 1.775 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.436 4.346 2.927 1.00 0.00 H new ATOM 581 N CYS A 41 -7.581 3.115 1.821 1.00 0.00 N ATOM 582 CA CYS A 41 -6.865 2.246 2.747 1.00 0.00 C ATOM 583 C CYS A 41 -5.509 1.842 2.176 1.00 0.00 C ATOM 584 O CYS A 41 -4.556 1.605 2.919 1.00 0.00 O ATOM 585 CB CYS A 41 -7.695 0.997 3.051 1.00 0.00 C ATOM 586 SG CYS A 41 -9.220 1.328 3.989 1.00 0.00 S ATOM 0 H CYS A 41 -8.259 2.634 1.230 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.700 2.799 3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.957 0.511 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.081 0.294 3.613 1.00 0.00 H new ATOM 0 HG CYS A 41 -9.782 0.202 4.314 1.00 0.00 H new ATOM 591 N TYR A 42 -5.429 1.767 0.852 1.00 0.00 N ATOM 592 CA TYR A 42 -4.191 1.390 0.181 1.00 0.00 C ATOM 593 C TYR A 42 -2.994 2.095 0.810 1.00 0.00 C ATOM 594 O TYR A 42 -1.856 1.639 0.691 1.00 0.00 O ATOM 595 CB TYR A 42 -4.270 1.728 -1.309 1.00 0.00 C ATOM 596 CG TYR A 42 -3.095 1.214 -2.110 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.695 -0.113 -2.018 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.386 2.055 -2.958 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.622 -0.587 -2.748 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.312 1.590 -3.692 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.934 0.268 -3.584 1.00 0.00 C ATOM 602 OH TYR A 42 0.136 -0.200 -4.312 1.00 0.00 O ATOM 0 H TYR A 42 -6.207 1.962 0.222 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.059 0.314 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.189 1.310 -1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.332 2.810 -1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.232 -0.785 -1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.679 3.091 -3.045 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.323 -1.622 -2.665 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.772 2.258 -4.347 1.00 0.00 H new ATOM 0 HH TYR A 42 0.165 -1.178 -4.258 1.00 0.00 H new ATOM 612 N VAL A 43 -3.259 3.211 1.482 1.00 0.00 N ATOM 613 CA VAL A 43 -2.205 3.980 2.134 1.00 0.00 C ATOM 614 C VAL A 43 -1.361 3.095 3.044 1.00 0.00 C ATOM 615 O VAL A 43 -1.819 2.052 3.512 1.00 0.00 O ATOM 616 CB VAL A 43 -2.787 5.142 2.960 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.669 6.026 2.092 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.564 4.609 4.155 1.00 0.00 C ATOM 0 H VAL A 43 -4.195 3.603 1.589 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.575 4.387 1.343 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.962 5.748 3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.071 6.841 2.693 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.079 6.436 1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.490 5.435 1.687 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.968 5.444 4.728 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.382 3.979 3.806 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.899 4.022 4.789 1.00 0.00 H new ATOM 628 N CYS A 44 -0.127 3.518 3.293 1.00 0.00 N ATOM 629 CA CYS A 44 0.782 2.765 4.148 1.00 0.00 C ATOM 630 C CYS A 44 0.127 2.442 5.488 1.00 0.00 C ATOM 631 O CYS A 44 -0.563 3.277 6.073 1.00 0.00 O ATOM 632 CB CYS A 44 2.073 3.555 4.377 1.00 0.00 C ATOM 633 SG CYS A 44 3.329 2.662 5.349 1.00 0.00 S ATOM 0 H CYS A 44 0.267 4.379 2.914 1.00 0.00 H new ATOM 0 HA CYS A 44 1.021 1.828 3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.499 3.822 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.830 4.488 4.886 1.00 0.00 H new ATOM 0 HG CYS A 44 2.976 1.417 5.475 1.00 0.00 H new ATOM 638 N THR A 45 0.348 1.222 5.970 1.00 0.00 N ATOM 639 CA THR A 45 -0.222 0.787 7.239 1.00 0.00 C ATOM 640 C THR A 45 0.523 1.406 8.416 1.00 0.00 C ATOM 641 O THR A 45 -0.042 1.587 9.495 1.00 0.00 O ATOM 642 CB THR A 45 -0.188 -0.747 7.374 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.708 -1.354 6.186 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.996 -1.202 8.579 1.00 0.00 C ATOM 0 H THR A 45 0.918 0.518 5.500 1.00 0.00 H new ATOM 0 HA THR A 45 -1.259 1.122 7.251 1.00 0.00 H new ATOM 0 HB THR A 45 0.848 -1.055 7.515 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.016 -1.476 5.537 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.957 -2.289 8.654 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.579 -0.761 9.484 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.032 -0.883 8.464 1.00 0.00 H new ATOM 652 N ASP A 46 1.794 1.730 8.203 1.00 0.00 N ATOM 653 CA ASP A 46 2.616 2.331 9.246 1.00 0.00 C ATOM 654 C ASP A 46 2.191 3.772 9.511 1.00 0.00 C ATOM 655 O ASP A 46 1.687 4.094 10.587 1.00 0.00 O ATOM 656 CB ASP A 46 4.093 2.285 8.851 1.00 0.00 C ATOM 657 CG ASP A 46 5.008 2.709 9.983 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.006 3.909 10.330 1.00 0.00 O ATOM 659 OD2 ASP A 46 5.725 1.841 10.523 1.00 0.00 O ATOM 0 H ASP A 46 2.277 1.586 7.316 1.00 0.00 H new ATOM 0 HA ASP A 46 2.475 1.756 10.161 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.351 1.273 8.538 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.257 2.936 7.992 1.00 0.00 H new ATOM 664 N CYS A 47 2.399 4.635 8.522 1.00 0.00 N ATOM 665 CA CYS A 47 2.039 6.042 8.647 1.00 0.00 C ATOM 666 C CYS A 47 0.646 6.300 8.081 1.00 0.00 C ATOM 667 O CYS A 47 -0.271 6.680 8.808 1.00 0.00 O ATOM 668 CB CYS A 47 3.065 6.918 7.925 1.00 0.00 C ATOM 669 SG CYS A 47 3.690 6.203 6.370 1.00 0.00 S ATOM 0 H CYS A 47 2.815 4.384 7.625 1.00 0.00 H new ATOM 0 HA CYS A 47 2.034 6.297 9.707 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.613 7.887 7.711 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.907 7.099 8.593 1.00 0.00 H new ATOM 0 HG CYS A 47 4.550 7.017 5.833 1.00 0.00 H new ATOM 674 N GLY A 48 0.494 6.090 6.777 1.00 0.00 N ATOM 675 CA GLY A 48 -0.789 6.304 6.135 1.00 0.00 C ATOM 676 C GLY A 48 -0.686 7.197 4.914 1.00 0.00 C ATOM 677 O GLY A 48 -1.440 8.160 4.772 1.00 0.00 O ATOM 0 H GLY A 48 1.237 5.775 6.154 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.210 5.342 5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.480 6.751 6.850 1.00 0.00 H new ATOM 681 N THR A 49 0.253 6.878 4.028 1.00 0.00 N ATOM 682 CA THR A 49 0.456 7.659 2.814 1.00 0.00 C ATOM 683 C THR A 49 -0.013 6.893 1.583 1.00 0.00 C ATOM 684 O THR A 49 0.231 5.694 1.456 1.00 0.00 O ATOM 685 CB THR A 49 1.936 8.043 2.633 1.00 0.00 C ATOM 686 OG1 THR A 49 2.105 8.790 1.424 1.00 0.00 O ATOM 687 CG2 THR A 49 2.816 6.802 2.596 1.00 0.00 C ATOM 0 H THR A 49 0.885 6.084 4.129 1.00 0.00 H new ATOM 0 HA THR A 49 -0.136 8.568 2.921 1.00 0.00 H new ATOM 0 HB THR A 49 2.235 8.657 3.483 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.612 9.607 1.613 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.857 7.098 2.467 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.708 6.251 3.530 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.514 6.167 1.764 1.00 0.00 H new ATOM 695 N ASN A 50 -0.687 7.594 0.676 1.00 0.00 N ATOM 696 CA ASN A 50 -1.190 6.978 -0.546 1.00 0.00 C ATOM 697 C ASN A 50 -0.054 6.343 -1.343 1.00 0.00 C ATOM 698 O ASN A 50 0.852 7.034 -1.812 1.00 0.00 O ATOM 699 CB ASN A 50 -1.912 8.018 -1.406 1.00 0.00 C ATOM 700 CG ASN A 50 -3.188 8.519 -0.757 1.00 0.00 C ATOM 701 OD1 ASN A 50 -3.273 9.674 -0.339 1.00 0.00 O ATOM 702 ND2 ASN A 50 -4.188 7.650 -0.671 1.00 0.00 N ATOM 0 H ASN A 50 -0.897 8.588 0.765 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.895 6.195 -0.265 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.245 8.861 -1.589 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.148 7.582 -2.377 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -5.072 7.930 -0.245 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.073 6.703 -1.031 1.00 0.00 H new ATOM 709 N LEU A 51 -0.109 5.025 -1.493 1.00 0.00 N ATOM 710 CA LEU A 51 0.914 4.295 -2.234 1.00 0.00 C ATOM 711 C LEU A 51 0.510 4.122 -3.694 1.00 0.00 C ATOM 712 O LEU A 51 1.154 3.390 -4.445 1.00 0.00 O ATOM 713 CB LEU A 51 1.157 2.927 -1.594 1.00 0.00 C ATOM 714 CG LEU A 51 1.283 2.912 -0.070 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.281 1.483 0.451 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.545 3.640 0.369 1.00 0.00 C ATOM 0 H LEU A 51 -0.851 4.439 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 51 1.836 4.875 -2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.339 2.265 -1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.069 2.506 -2.018 1.00 0.00 H new ATOM 0 HG LEU A 51 0.423 3.432 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.371 1.492 1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.349 0.994 0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.121 0.938 0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.618 3.619 1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.417 3.149 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.506 4.675 0.028 1.00 0.00 H new ATOM 728 N LYS A 52 -0.560 4.803 -4.091 1.00 0.00 N ATOM 729 CA LYS A 52 -1.049 4.728 -5.462 1.00 0.00 C ATOM 730 C LYS A 52 0.101 4.842 -6.458 1.00 0.00 C ATOM 731 O LYS A 52 0.225 4.027 -7.371 1.00 0.00 O ATOM 732 CB LYS A 52 -2.073 5.835 -5.721 1.00 0.00 C ATOM 733 CG LYS A 52 -2.860 5.648 -7.008 1.00 0.00 C ATOM 734 CD LYS A 52 -4.053 6.586 -7.073 1.00 0.00 C ATOM 735 CE LYS A 52 -4.439 6.897 -8.511 1.00 0.00 C ATOM 736 NZ LYS A 52 -3.389 7.692 -9.208 1.00 0.00 N ATOM 0 H LYS A 52 -1.105 5.413 -3.482 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.528 3.758 -5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.769 5.878 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.557 6.794 -5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.208 5.827 -7.863 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.203 4.616 -7.079 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.901 6.135 -6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.818 7.513 -6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.608 5.965 -9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.380 7.448 -8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.840 8.415 -9.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.779 8.155 -8.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.814 7.062 -9.803 1.00 0.00 H new ATOM 750 N GLN A 53 0.939 5.856 -6.273 1.00 0.00 N ATOM 751 CA GLN A 53 2.080 6.075 -7.155 1.00 0.00 C ATOM 752 C GLN A 53 3.355 5.501 -6.547 1.00 0.00 C ATOM 753 O GLN A 53 4.046 4.695 -7.172 1.00 0.00 O ATOM 754 CB GLN A 53 2.259 7.569 -7.430 1.00 0.00 C ATOM 755 CG GLN A 53 1.036 8.224 -8.051 1.00 0.00 C ATOM 756 CD GLN A 53 1.058 8.185 -9.566 1.00 0.00 C ATOM 757 OE1 GLN A 53 2.084 8.455 -10.191 1.00 0.00 O ATOM 758 NE2 GLN A 53 -0.077 7.846 -10.166 1.00 0.00 N ATOM 0 H GLN A 53 0.850 6.539 -5.521 1.00 0.00 H new ATOM 0 HA GLN A 53 1.885 5.561 -8.096 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.497 8.076 -6.495 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.112 7.708 -8.094 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.138 7.722 -7.692 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.976 9.260 -7.719 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.904 7.630 -9.609 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.122 7.801 -11.184 1.00 0.00 H new ATOM 767 N LYS A 54 3.664 5.922 -5.325 1.00 0.00 N ATOM 768 CA LYS A 54 4.856 5.450 -4.631 1.00 0.00 C ATOM 769 C LYS A 54 5.000 3.937 -4.764 1.00 0.00 C ATOM 770 O LYS A 54 6.059 3.434 -5.138 1.00 0.00 O ATOM 771 CB LYS A 54 4.799 5.840 -3.152 1.00 0.00 C ATOM 772 CG LYS A 54 5.336 7.232 -2.869 1.00 0.00 C ATOM 773 CD LYS A 54 5.822 7.361 -1.435 1.00 0.00 C ATOM 774 CE LYS A 54 4.722 7.871 -0.518 1.00 0.00 C ATOM 775 NZ LYS A 54 5.273 8.481 0.724 1.00 0.00 N ATOM 0 H LYS A 54 3.105 6.590 -4.795 1.00 0.00 H new ATOM 0 HA LYS A 54 5.724 5.922 -5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.766 5.782 -2.809 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.369 5.115 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 54 6.155 7.453 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.556 7.969 -3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.173 6.392 -1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.673 8.041 -1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.120 8.609 -1.049 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.058 7.048 -0.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.491 8.816 1.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.827 7.770 1.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.886 9.283 0.474 1.00 0.00 H new ATOM 789 N GLY A 55 3.926 3.215 -4.455 1.00 0.00 N ATOM 790 CA GLY A 55 3.954 1.767 -4.548 1.00 0.00 C ATOM 791 C GLY A 55 3.828 1.097 -3.194 1.00 0.00 C ATOM 792 O GLY A 55 4.187 1.679 -2.169 1.00 0.00 O ATOM 0 H GLY A 55 3.038 3.607 -4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.142 1.432 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.886 1.454 -5.020 1.00 0.00 H new ATOM 796 N HIS A 56 3.314 -0.129 -3.187 1.00 0.00 N ATOM 797 CA HIS A 56 3.140 -0.878 -1.948 1.00 0.00 C ATOM 798 C HIS A 56 4.049 -2.104 -1.922 1.00 0.00 C ATOM 799 O HIS A 56 4.306 -2.720 -2.957 1.00 0.00 O ATOM 800 CB HIS A 56 1.681 -1.307 -1.788 1.00 0.00 C ATOM 801 CG HIS A 56 1.361 -2.606 -2.462 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.504 -2.704 -3.537 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.790 -3.864 -2.208 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.418 -3.967 -3.915 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.190 -4.692 -3.124 1.00 0.00 N ATOM 0 H HIS A 56 3.011 -0.625 -4.025 1.00 0.00 H new ATOM 0 HA HIS A 56 3.413 -0.227 -1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.450 -1.392 -0.726 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.035 -0.528 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.477 -4.161 -1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.181 -4.343 -4.731 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.319 -5.702 -3.184 1.00 0.00 H new ATOM 814 N PHE A 57 4.533 -2.450 -0.734 1.00 0.00 N ATOM 815 CA PHE A 57 5.414 -3.601 -0.574 1.00 0.00 C ATOM 816 C PHE A 57 4.725 -4.708 0.217 1.00 0.00 C ATOM 817 O PHE A 57 3.871 -4.443 1.063 1.00 0.00 O ATOM 818 CB PHE A 57 6.708 -3.185 0.130 1.00 0.00 C ATOM 819 CG PHE A 57 7.777 -2.710 -0.811 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.718 -1.440 -1.363 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.841 -3.532 -1.144 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.701 -1.001 -2.230 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.827 -3.098 -2.010 1.00 0.00 C ATOM 824 CZ PHE A 57 9.757 -1.830 -2.553 1.00 0.00 C ATOM 0 H PHE A 57 4.330 -1.950 0.132 1.00 0.00 H new ATOM 0 HA PHE A 57 5.654 -3.984 -1.566 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.485 -2.392 0.844 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.089 -4.031 0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.895 -0.786 -1.113 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.901 -4.524 -0.722 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.643 -0.010 -2.655 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.651 -3.749 -2.262 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.527 -1.488 -3.229 1.00 0.00 H new ATOM 834 N PHE A 58 5.101 -5.951 -0.066 1.00 0.00 N ATOM 835 CA PHE A 58 4.518 -7.101 0.616 1.00 0.00 C ATOM 836 C PHE A 58 5.397 -7.544 1.782 1.00 0.00 C ATOM 837 O PHE A 58 6.512 -8.027 1.584 1.00 0.00 O ATOM 838 CB PHE A 58 4.327 -8.260 -0.364 1.00 0.00 C ATOM 839 CG PHE A 58 3.047 -8.180 -1.146 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.822 -8.236 -0.502 1.00 0.00 C ATOM 841 CD2 PHE A 58 3.070 -8.048 -2.525 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.642 -8.162 -1.218 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.894 -7.974 -3.247 1.00 0.00 C ATOM 844 CZ PHE A 58 0.678 -8.032 -2.593 1.00 0.00 C ATOM 0 H PHE A 58 5.807 -6.188 -0.763 1.00 0.00 H new ATOM 0 HA PHE A 58 3.546 -6.804 1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.167 -8.280 -1.058 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.348 -9.199 0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.788 -8.339 0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.017 -8.002 -3.041 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.307 -8.206 -0.703 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.925 -7.871 -4.322 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.242 -7.976 -3.156 1.00 0.00 H new ATOM 854 N VAL A 59 4.887 -7.376 2.998 1.00 0.00 N ATOM 855 CA VAL A 59 5.625 -7.759 4.196 1.00 0.00 C ATOM 856 C VAL A 59 4.693 -8.343 5.252 1.00 0.00 C ATOM 857 O VAL A 59 3.869 -7.633 5.827 1.00 0.00 O ATOM 858 CB VAL A 59 6.378 -6.558 4.799 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.077 -6.960 6.089 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.373 -5.996 3.796 1.00 0.00 C ATOM 0 H VAL A 59 3.966 -6.977 3.180 1.00 0.00 H new ATOM 0 HA VAL A 59 6.348 -8.517 3.894 1.00 0.00 H new ATOM 0 HB VAL A 59 5.654 -5.777 5.034 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.604 -6.099 6.501 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.338 -7.312 6.809 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.791 -7.758 5.883 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.896 -5.148 4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.094 -6.768 3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.843 -5.669 2.902 1.00 0.00 H new ATOM 870 N GLU A 60 4.830 -9.641 5.501 1.00 0.00 N ATOM 871 CA GLU A 60 3.999 -10.320 6.489 1.00 0.00 C ATOM 872 C GLU A 60 2.520 -10.196 6.133 1.00 0.00 C ATOM 873 O GLU A 60 1.682 -9.949 7.000 1.00 0.00 O ATOM 874 CB GLU A 60 4.250 -9.743 7.883 1.00 0.00 C ATOM 875 CG GLU A 60 5.685 -9.902 8.359 1.00 0.00 C ATOM 876 CD GLU A 60 5.902 -9.348 9.753 1.00 0.00 C ATOM 877 OE1 GLU A 60 6.039 -8.113 9.885 1.00 0.00 O ATOM 878 OE2 GLU A 60 5.935 -10.147 10.712 1.00 0.00 O ATOM 0 H GLU A 60 5.507 -10.243 5.033 1.00 0.00 H new ATOM 0 HA GLU A 60 4.268 -11.376 6.488 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.992 -8.684 7.880 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.584 -10.231 8.594 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.953 -10.958 8.346 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.353 -9.395 7.663 1.00 0.00 H new ATOM 885 N ASP A 61 2.209 -10.369 4.853 1.00 0.00 N ATOM 886 CA ASP A 61 0.832 -10.277 4.382 1.00 0.00 C ATOM 887 C ASP A 61 0.270 -8.878 4.617 1.00 0.00 C ATOM 888 O ASP A 61 -0.925 -8.712 4.857 1.00 0.00 O ATOM 889 CB ASP A 61 -0.041 -11.315 5.087 1.00 0.00 C ATOM 890 CG ASP A 61 -1.471 -11.308 4.583 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.665 -11.378 3.351 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.395 -11.232 5.419 1.00 0.00 O ATOM 0 H ASP A 61 2.892 -10.574 4.123 1.00 0.00 H new ATOM 0 HA ASP A 61 0.826 -10.477 3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.388 -12.306 4.940 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.036 -11.121 6.160 1.00 0.00 H new ATOM 897 N GLN A 62 1.141 -7.876 4.546 1.00 0.00 N ATOM 898 CA GLN A 62 0.731 -6.492 4.752 1.00 0.00 C ATOM 899 C GLN A 62 1.289 -5.590 3.656 1.00 0.00 C ATOM 900 O GLN A 62 2.108 -6.019 2.843 1.00 0.00 O ATOM 901 CB GLN A 62 1.198 -5.999 6.122 1.00 0.00 C ATOM 902 CG GLN A 62 0.478 -6.661 7.286 1.00 0.00 C ATOM 903 CD GLN A 62 1.349 -6.778 8.521 1.00 0.00 C ATOM 904 OE1 GLN A 62 2.535 -7.097 8.431 1.00 0.00 O ATOM 905 NE2 GLN A 62 0.764 -6.520 9.685 1.00 0.00 N ATOM 0 H GLN A 62 2.134 -7.997 4.348 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.357 -6.452 4.711 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.269 -6.180 6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.050 -4.921 6.180 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.416 -6.086 7.530 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.146 -7.655 6.985 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -0.222 -6.259 9.714 1.00 0.00 H new ATOM 0 HE22 GLN A 62 1.300 -6.583 10.550 1.00 0.00 H new ATOM 914 N ILE A 63 0.839 -4.340 3.640 1.00 0.00 N ATOM 915 CA ILE A 63 1.294 -3.378 2.644 1.00 0.00 C ATOM 916 C ILE A 63 1.930 -2.160 3.307 1.00 0.00 C ATOM 917 O ILE A 63 1.425 -1.651 4.308 1.00 0.00 O ATOM 918 CB ILE A 63 0.137 -2.911 1.742 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.990 -2.316 2.587 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.379 -4.070 0.902 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.784 -1.246 1.870 1.00 0.00 C ATOM 0 H ILE A 63 0.160 -3.970 4.305 1.00 0.00 H new ATOM 0 HA ILE A 63 2.039 -3.886 2.032 1.00 0.00 H new ATOM 0 HB ILE A 63 0.509 -2.137 1.071 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.666 -3.115 2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.566 -1.893 3.498 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.197 -3.725 0.269 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.427 -4.453 0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.738 -4.863 1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.566 -0.870 2.530 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.121 -0.428 1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.238 -1.669 0.974 1.00 0.00 H new ATOM 933 N TYR A 64 3.038 -1.696 2.740 1.00 0.00 N ATOM 934 CA TYR A 64 3.743 -0.538 3.276 1.00 0.00 C ATOM 935 C TYR A 64 4.398 0.267 2.157 1.00 0.00 C ATOM 936 O TYR A 64 4.388 -0.141 0.995 1.00 0.00 O ATOM 937 CB TYR A 64 4.802 -0.982 4.287 1.00 0.00 C ATOM 938 CG TYR A 64 4.247 -1.819 5.417 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.650 -1.222 6.521 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.320 -3.206 5.381 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.142 -1.983 7.556 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.814 -3.974 6.411 1.00 0.00 C ATOM 943 CZ TYR A 64 3.226 -3.359 7.496 1.00 0.00 C ATOM 944 OH TYR A 64 2.721 -4.121 8.525 1.00 0.00 O ATOM 0 H TYR A 64 3.467 -2.104 1.909 1.00 0.00 H new ATOM 0 HA TYR A 64 3.015 0.098 3.779 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.572 -1.553 3.767 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.287 -0.099 4.704 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.582 -0.145 6.571 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.780 -3.692 4.533 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.682 -1.504 8.407 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.878 -5.051 6.367 1.00 0.00 H new ATOM 0 HH TYR A 64 1.742 -4.068 8.522 1.00 0.00 H new ATOM 954 N CYS A 65 4.967 1.413 2.516 1.00 0.00 N ATOM 955 CA CYS A 65 5.627 2.277 1.545 1.00 0.00 C ATOM 956 C CYS A 65 7.107 1.925 1.422 1.00 0.00 C ATOM 957 O CYS A 65 7.723 1.448 2.374 1.00 0.00 O ATOM 958 CB CYS A 65 5.473 3.744 1.949 1.00 0.00 C ATOM 959 SG CYS A 65 5.799 4.069 3.712 1.00 0.00 S ATOM 0 H CYS A 65 4.984 1.765 3.473 1.00 0.00 H new ATOM 0 HA CYS A 65 5.152 2.122 0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.152 4.348 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.461 4.071 1.712 1.00 0.00 H new ATOM 0 HG CYS A 65 4.928 3.434 4.439 1.00 0.00 H new ATOM 964 N GLU A 66 7.670 2.164 0.241 1.00 0.00 N ATOM 965 CA GLU A 66 9.077 1.872 -0.007 1.00 0.00 C ATOM 966 C GLU A 66 9.938 2.298 1.179 1.00 0.00 C ATOM 967 O GLU A 66 10.850 1.579 1.589 1.00 0.00 O ATOM 968 CB GLU A 66 9.552 2.580 -1.277 1.00 0.00 C ATOM 969 CG GLU A 66 11.052 2.488 -1.501 1.00 0.00 C ATOM 970 CD GLU A 66 11.456 2.875 -2.910 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.103 3.993 -3.342 1.00 0.00 O ATOM 972 OE2 GLU A 66 12.125 2.062 -3.581 1.00 0.00 O ATOM 0 H GLU A 66 7.174 2.559 -0.558 1.00 0.00 H new ATOM 0 HA GLU A 66 9.180 0.795 -0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.038 2.150 -2.136 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.265 3.630 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.562 3.137 -0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.384 1.470 -1.299 1.00 0.00 H new ATOM 979 N LYS A 67 9.643 3.472 1.725 1.00 0.00 N ATOM 980 CA LYS A 67 10.388 3.996 2.864 1.00 0.00 C ATOM 981 C LYS A 67 10.390 2.999 4.018 1.00 0.00 C ATOM 982 O LYS A 67 11.435 2.459 4.383 1.00 0.00 O ATOM 983 CB LYS A 67 9.786 5.325 3.325 1.00 0.00 C ATOM 984 CG LYS A 67 10.437 5.885 4.579 1.00 0.00 C ATOM 985 CD LYS A 67 9.714 7.126 5.075 1.00 0.00 C ATOM 986 CE LYS A 67 10.193 7.533 6.461 1.00 0.00 C ATOM 987 NZ LYS A 67 9.437 6.833 7.536 1.00 0.00 N ATOM 0 H LYS A 67 8.892 4.080 1.397 1.00 0.00 H new ATOM 0 HA LYS A 67 11.418 4.161 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.879 6.055 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.721 5.187 3.509 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.436 5.125 5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.479 6.128 4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.877 7.947 4.377 1.00 0.00 H new ATOM 0 HD3 LYS A 67 8.641 6.938 5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 67 11.255 7.309 6.559 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.082 8.611 6.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 9.793 7.137 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 8.427 7.067 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 9.563 5.805 7.436 1.00 0.00 H new ATOM 1001 N HIS A 68 9.213 2.757 4.587 1.00 0.00 N ATOM 1002 CA HIS A 68 9.080 1.822 5.699 1.00 0.00 C ATOM 1003 C HIS A 68 9.493 0.414 5.278 1.00 0.00 C ATOM 1004 O HIS A 68 10.380 -0.189 5.880 1.00 0.00 O ATOM 1005 CB HIS A 68 7.640 1.811 6.214 1.00 0.00 C ATOM 1006 CG HIS A 68 7.371 2.848 7.260 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.314 3.731 7.189 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.027 3.139 8.407 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.333 4.522 8.247 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.362 4.183 9.003 1.00 0.00 N ATOM 0 H HIS A 68 8.339 3.195 4.297 1.00 0.00 H new ATOM 0 HA HIS A 68 9.742 2.152 6.500 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.962 1.968 5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.417 0.826 6.624 1.00 0.00 H new ATOM 0 HD1 HIS A 68 5.625 3.768 6.437 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.909 2.643 8.784 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.627 5.312 8.458 1.00 0.00 H new ATOM 1018 N ALA A 69 8.843 -0.102 4.240 1.00 0.00 N ATOM 1019 CA ALA A 69 9.143 -1.437 3.738 1.00 0.00 C ATOM 1020 C ALA A 69 10.624 -1.763 3.897 1.00 0.00 C ATOM 1021 O ALA A 69 10.990 -2.710 4.593 1.00 0.00 O ATOM 1022 CB ALA A 69 8.728 -1.558 2.279 1.00 0.00 C ATOM 0 H ALA A 69 8.105 0.384 3.730 1.00 0.00 H new ATOM 0 HA ALA A 69 8.574 -2.156 4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.958 -2.560 1.917 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.657 -1.377 2.189 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.271 -0.824 1.684 1.00 0.00 H new ATOM 1028 N ARG A 70 11.472 -0.973 3.247 1.00 0.00 N ATOM 1029 CA ARG A 70 12.914 -1.179 3.315 1.00 0.00 C ATOM 1030 C ARG A 70 13.352 -1.486 4.744 1.00 0.00 C ATOM 1031 O ARG A 70 14.107 -2.429 4.982 1.00 0.00 O ATOM 1032 CB ARG A 70 13.653 0.057 2.798 1.00 0.00 C ATOM 1033 CG ARG A 70 13.626 0.193 1.284 1.00 0.00 C ATOM 1034 CD ARG A 70 14.546 1.307 0.810 1.00 0.00 C ATOM 1035 NE ARG A 70 14.714 1.297 -0.641 1.00 0.00 N ATOM 1036 CZ ARG A 70 15.537 0.474 -1.281 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.263 -0.403 -0.601 1.00 0.00 N ATOM 1038 NH2 ARG A 70 15.634 0.526 -2.603 1.00 0.00 N ATOM 0 H ARG A 70 11.186 -0.184 2.667 1.00 0.00 H new ATOM 0 HA ARG A 70 13.164 -2.033 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.209 0.948 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.690 0.017 3.132 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.928 -0.749 0.827 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.607 0.395 0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.140 2.270 1.121 1.00 0.00 H new ATOM 0 HD3 ARG A 70 15.520 1.202 1.289 1.00 0.00 H new ATOM 0 HE ARG A 70 14.169 1.959 -1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 70 16.190 -0.446 0.415 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.894 -1.034 -1.094 1.00 0.00 H new ATOM 0 HH21 ARG A 70 15.076 1.199 -3.129 1.00 0.00 H new ATOM 0 HH22 ARG A 70 16.266 -0.107 -3.093 1.00 0.00 H new ATOM 1052 N GLU A 71 12.874 -0.684 5.690 1.00 0.00 N ATOM 1053 CA GLU A 71 13.218 -0.870 7.094 1.00 0.00 C ATOM 1054 C GLU A 71 12.757 -2.237 7.591 1.00 0.00 C ATOM 1055 O GLU A 71 13.439 -2.883 8.386 1.00 0.00 O ATOM 1056 CB GLU A 71 12.589 0.234 7.947 1.00 0.00 C ATOM 1057 CG GLU A 71 13.054 1.631 7.573 1.00 0.00 C ATOM 1058 CD GLU A 71 12.571 2.688 8.548 1.00 0.00 C ATOM 1059 OE1 GLU A 71 11.391 2.626 8.953 1.00 0.00 O ATOM 1060 OE2 GLU A 71 13.373 3.576 8.905 1.00 0.00 O ATOM 0 H GLU A 71 12.248 0.100 5.509 1.00 0.00 H new ATOM 0 HA GLU A 71 14.303 -0.816 7.186 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.505 0.183 7.850 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.824 0.050 8.995 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.143 1.649 7.534 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.695 1.874 6.573 1.00 0.00 H new ATOM 1067 N ARG A 72 11.593 -2.670 7.117 1.00 0.00 N ATOM 1068 CA ARG A 72 11.038 -3.959 7.514 1.00 0.00 C ATOM 1069 C ARG A 72 11.861 -5.106 6.936 1.00 0.00 C ATOM 1070 O ARG A 72 12.354 -5.963 7.670 1.00 0.00 O ATOM 1071 CB ARG A 72 9.585 -4.076 7.052 1.00 0.00 C ATOM 1072 CG ARG A 72 8.614 -3.248 7.878 1.00 0.00 C ATOM 1073 CD ARG A 72 7.232 -3.213 7.244 1.00 0.00 C ATOM 1074 NE ARG A 72 6.381 -4.296 7.729 1.00 0.00 N ATOM 1075 CZ ARG A 72 5.837 -4.317 8.941 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.056 -3.320 9.787 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.073 -5.338 9.309 1.00 0.00 N ATOM 0 H ARG A 72 11.016 -2.147 6.458 1.00 0.00 H new ATOM 0 HA ARG A 72 11.072 -4.022 8.602 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.518 -3.765 6.009 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.283 -5.122 7.093 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.544 -3.663 8.883 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.995 -2.232 7.979 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.758 -2.255 7.459 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.328 -3.285 6.161 1.00 0.00 H new ATOM 0 HE ARG A 72 6.194 -5.079 7.103 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.643 -2.534 9.508 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.637 -3.339 10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.903 -6.107 8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.656 -5.353 10.240 1.00 0.00 H new ATOM 1091 N VAL A 73 12.006 -5.117 5.615 1.00 0.00 N ATOM 1092 CA VAL A 73 12.770 -6.158 4.937 1.00 0.00 C ATOM 1093 C VAL A 73 14.207 -6.203 5.445 1.00 0.00 C ATOM 1094 O VAL A 73 14.842 -7.258 5.447 1.00 0.00 O ATOM 1095 CB VAL A 73 12.782 -5.943 3.412 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.244 -4.533 3.075 1.00 0.00 C ATOM 1097 CG2 VAL A 73 13.667 -6.979 2.736 1.00 0.00 C ATOM 0 H VAL A 73 11.604 -4.416 4.992 1.00 0.00 H new ATOM 0 HA VAL A 73 12.279 -7.106 5.158 1.00 0.00 H new ATOM 0 HB VAL A 73 11.766 -6.066 3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.246 -4.400 1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 73 12.566 -3.810 3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 73 14.251 -4.378 3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 73 13.664 -6.813 1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 73 14.685 -6.890 3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 73 13.286 -7.978 2.950 1.00 0.00 H new