USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=16 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 44 CYS SG : rot 152:sc= 0.548 USER MOD Set 1.2: A 47 CYS SG : rot -80:sc= 1.22 USER MOD Set 1.3: A 65 CYS SG : rot -132:sc= 1.24 USER MOD Set 1.4: A 68 HIS : no HD1:sc= -9.25! C(o=-6.2!,f=-9.1!) USER MOD Set 2.1: A 42 TYR OH : rot 18:sc= 0.2 USER MOD Set 2.2: A 56 HIS : no HD1:sc= -3.15! C(o=-3!,f=-4.6!) USER MOD Set 3.1: A 18 CYS SG : rot 174:sc= 0.201 USER MOD Set 3.2: A 21 CYS SG : rot -24:sc= -0.639! USER MOD Set 3.3: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 3.4: A 38 HIS : no HE2:sc= -4.02! C(o=-5.7!,f=-8.6!) USER MOD Set 3.5: A 41 CYS SG : rot -159:sc= -1.27 USER MOD Single : A 17 MET CE :methyl 164:sc= -0.0496 (180deg=-0.441) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0432) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HE2:sc= -4.13! C(o=-4.1!,f=-5.2!) USER MOD Single : A 45 THR OG1 : rot 73:sc= 0.728 USER MOD Single : A 49 THR OG1 : rot 130:sc= -0.689 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -1.01 K(o=-1,f=-1.9!) USER MOD Single : A 64 TYR OH : rot 180:sc= -0.0417 USER MOD Single : A 67 LYS NZ :NH3+ 150:sc= -0.0103 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.187 -7.871 -3.007 1.00 0.00 N ATOM 186 CA PRO A 16 -13.836 -7.959 -2.445 1.00 0.00 C ATOM 187 C PRO A 16 -13.666 -7.086 -1.207 1.00 0.00 C ATOM 188 O PRO A 16 -13.311 -5.912 -1.308 1.00 0.00 O ATOM 189 CB PRO A 16 -12.945 -7.454 -3.582 1.00 0.00 C ATOM 190 CG PRO A 16 -13.829 -6.571 -4.393 1.00 0.00 C ATOM 191 CD PRO A 16 -15.207 -7.166 -4.300 1.00 0.00 C ATOM 0 HA PRO A 16 -13.597 -8.970 -2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.084 -6.907 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.557 -8.280 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.818 -5.550 -4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.492 -6.527 -5.429 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.979 -6.397 -4.327 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.407 -7.848 -5.127 1.00 0.00 H new ATOM 199 N MET A 17 -13.922 -7.667 -0.039 1.00 0.00 N ATOM 200 CA MET A 17 -13.794 -6.940 1.219 1.00 0.00 C ATOM 201 C MET A 17 -12.391 -6.364 1.375 1.00 0.00 C ATOM 202 O MET A 17 -11.400 -7.018 1.048 1.00 0.00 O ATOM 203 CB MET A 17 -14.114 -7.861 2.399 1.00 0.00 C ATOM 204 CG MET A 17 -13.014 -8.867 2.700 1.00 0.00 C ATOM 205 SD MET A 17 -13.174 -9.601 4.339 1.00 0.00 S ATOM 206 CE MET A 17 -14.896 -10.094 4.322 1.00 0.00 C ATOM 0 H MET A 17 -14.219 -8.638 0.062 1.00 0.00 H new ATOM 0 HA MET A 17 -14.506 -6.115 1.207 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.292 -7.253 3.286 1.00 0.00 H new ATOM 0 HB3 MET A 17 -15.039 -8.398 2.190 1.00 0.00 H new ATOM 0 HG2 MET A 17 -13.034 -9.657 1.949 1.00 0.00 H new ATOM 0 HG3 MET A 17 -12.045 -8.375 2.620 1.00 0.00 H new ATOM 0 HE1 MET A 17 -15.079 -10.804 5.129 1.00 0.00 H new ATOM 0 HE2 MET A 17 -15.527 -9.216 4.460 1.00 0.00 H new ATOM 0 HE3 MET A 17 -15.131 -10.563 3.366 1.00 0.00 H new ATOM 216 N CYS A 18 -12.313 -5.135 1.875 1.00 0.00 N ATOM 217 CA CYS A 18 -11.031 -4.470 2.073 1.00 0.00 C ATOM 218 C CYS A 18 -10.170 -5.234 3.075 1.00 0.00 C ATOM 219 O CYS A 18 -10.648 -5.646 4.132 1.00 0.00 O ATOM 220 CB CYS A 18 -11.247 -3.035 2.559 1.00 0.00 C ATOM 221 SG CYS A 18 -9.706 -2.112 2.859 1.00 0.00 S ATOM 0 H CYS A 18 -13.123 -4.580 2.150 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.510 -4.448 1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.842 -2.498 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.829 -3.058 3.480 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.989 -0.875 3.140 1.00 0.00 H new ATOM 226 N ASP A 19 -8.900 -5.419 2.735 1.00 0.00 N ATOM 227 CA ASP A 19 -7.971 -6.132 3.605 1.00 0.00 C ATOM 228 C ASP A 19 -7.578 -5.271 4.802 1.00 0.00 C ATOM 229 O ASP A 19 -7.418 -5.773 5.915 1.00 0.00 O ATOM 230 CB ASP A 19 -6.722 -6.544 2.825 1.00 0.00 C ATOM 231 CG ASP A 19 -6.865 -7.909 2.182 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.883 -8.915 2.923 1.00 0.00 O ATOM 233 OD2 ASP A 19 -6.959 -7.973 0.939 1.00 0.00 O ATOM 0 H ASP A 19 -8.489 -5.085 1.863 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.471 -7.028 3.973 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.518 -5.802 2.053 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.863 -6.550 3.497 1.00 0.00 H new ATOM 238 N LYS A 20 -7.423 -3.973 4.565 1.00 0.00 N ATOM 239 CA LYS A 20 -7.049 -3.042 5.623 1.00 0.00 C ATOM 240 C LYS A 20 -8.034 -3.114 6.785 1.00 0.00 C ATOM 241 O LYS A 20 -7.676 -3.521 7.891 1.00 0.00 O ATOM 242 CB LYS A 20 -6.992 -1.614 5.076 1.00 0.00 C ATOM 243 CG LYS A 20 -6.701 -0.567 6.137 1.00 0.00 C ATOM 244 CD LYS A 20 -5.215 -0.263 6.228 1.00 0.00 C ATOM 245 CE LYS A 20 -4.949 0.977 7.067 1.00 0.00 C ATOM 246 NZ LYS A 20 -5.474 0.831 8.453 1.00 0.00 N ATOM 0 H LYS A 20 -7.551 -3.542 3.649 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.062 -3.324 5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.224 -1.560 4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.943 -1.379 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.247 0.348 5.906 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.061 -0.918 7.104 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.694 -1.116 6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.810 -0.119 5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.876 1.168 7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.411 1.843 6.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.171 1.644 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.513 0.793 8.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.105 -0.046 8.873 1.00 0.00 H new ATOM 260 N CYS A 21 -9.276 -2.717 6.528 1.00 0.00 N ATOM 261 CA CYS A 21 -10.313 -2.738 7.552 1.00 0.00 C ATOM 262 C CYS A 21 -10.998 -4.101 7.606 1.00 0.00 C ATOM 263 O CYS A 21 -10.857 -4.840 8.579 1.00 0.00 O ATOM 264 CB CYS A 21 -11.349 -1.645 7.280 1.00 0.00 C ATOM 265 SG CYS A 21 -11.671 -1.349 5.511 1.00 0.00 S ATOM 0 H CYS A 21 -9.588 -2.377 5.619 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.840 -2.551 8.516 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.285 -1.917 7.768 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.009 -0.716 7.737 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.642 -1.729 4.813 1.00 0.00 H new ATOM 270 N GLY A 22 -11.740 -4.427 6.552 1.00 0.00 N ATOM 271 CA GLY A 22 -12.434 -5.700 6.499 1.00 0.00 C ATOM 272 C GLY A 22 -13.920 -5.539 6.241 1.00 0.00 C ATOM 273 O GLY A 22 -14.747 -5.929 7.066 1.00 0.00 O ATOM 0 H GLY A 22 -11.873 -3.832 5.734 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.997 -6.317 5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.287 -6.230 7.440 1.00 0.00 H new ATOM 277 N THR A 23 -14.260 -4.961 5.093 1.00 0.00 N ATOM 278 CA THR A 23 -15.656 -4.747 4.730 1.00 0.00 C ATOM 279 C THR A 23 -15.845 -4.801 3.218 1.00 0.00 C ATOM 280 O THR A 23 -15.086 -4.193 2.466 1.00 0.00 O ATOM 281 CB THR A 23 -16.170 -3.392 5.252 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.405 -2.325 4.681 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.085 -3.329 6.770 1.00 0.00 C ATOM 0 H THR A 23 -13.588 -4.633 4.399 1.00 0.00 H new ATOM 0 HA THR A 23 -16.230 -5.549 5.194 1.00 0.00 H new ATOM 0 HB THR A 23 -17.214 -3.287 4.958 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.739 -1.467 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.453 -2.363 7.115 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.692 -4.124 7.202 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.048 -3.454 7.082 1.00 0.00 H new ATOM 291 N GLY A 24 -16.864 -5.535 2.780 1.00 0.00 N ATOM 292 CA GLY A 24 -17.135 -5.654 1.359 1.00 0.00 C ATOM 293 C GLY A 24 -16.944 -4.344 0.621 1.00 0.00 C ATOM 294 O GLY A 24 -17.538 -3.328 0.983 1.00 0.00 O ATOM 0 H GLY A 24 -17.506 -6.049 3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.477 -6.409 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.158 -6.003 1.215 1.00 0.00 H new ATOM 298 N ILE A 25 -16.114 -4.367 -0.416 1.00 0.00 N ATOM 299 CA ILE A 25 -15.847 -3.172 -1.207 1.00 0.00 C ATOM 300 C ILE A 25 -16.905 -2.980 -2.288 1.00 0.00 C ATOM 301 O ILE A 25 -17.373 -3.946 -2.892 1.00 0.00 O ATOM 302 CB ILE A 25 -14.458 -3.233 -1.868 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.366 -3.341 -0.802 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.233 -2.008 -2.743 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.003 -3.681 -1.365 1.00 0.00 C ATOM 0 H ILE A 25 -15.615 -5.200 -0.728 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.876 -2.326 -0.520 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.411 -4.120 -2.500 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.302 -2.396 -0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.651 -4.103 -0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.247 -2.066 -3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.995 -1.972 -3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.296 -1.108 -2.132 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.279 -3.741 -0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.051 -4.640 -1.880 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.696 -2.907 -2.068 1.00 0.00 H new ATOM 317 N VAL A 26 -17.277 -1.727 -2.530 1.00 0.00 N ATOM 318 CA VAL A 26 -18.278 -1.408 -3.541 1.00 0.00 C ATOM 319 C VAL A 26 -17.796 -0.288 -4.457 1.00 0.00 C ATOM 320 O VAL A 26 -17.466 0.804 -3.998 1.00 0.00 O ATOM 321 CB VAL A 26 -19.613 -0.991 -2.897 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.431 0.259 -2.050 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.674 -0.771 -3.966 1.00 0.00 C ATOM 0 H VAL A 26 -16.900 -0.916 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.434 -2.313 -4.129 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.949 -1.797 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.385 0.538 -1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.705 0.062 -1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.072 1.075 -2.678 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.611 -0.477 -3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.348 0.016 -4.646 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.824 -1.694 -4.525 1.00 0.00 H new ATOM 333 N GLY A 27 -17.758 -0.569 -5.756 1.00 0.00 N ATOM 334 CA GLY A 27 -17.316 0.425 -6.717 1.00 0.00 C ATOM 335 C GLY A 27 -15.815 0.399 -6.929 1.00 0.00 C ATOM 336 O GLY A 27 -15.198 -0.666 -6.916 1.00 0.00 O ATOM 0 H GLY A 27 -18.025 -1.467 -6.160 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.817 0.253 -7.669 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.614 1.416 -6.374 1.00 0.00 H new ATOM 340 N VAL A 28 -15.226 1.574 -7.126 1.00 0.00 N ATOM 341 CA VAL A 28 -13.788 1.681 -7.343 1.00 0.00 C ATOM 342 C VAL A 28 -13.010 1.124 -6.156 1.00 0.00 C ATOM 343 O VAL A 28 -13.434 1.251 -5.007 1.00 0.00 O ATOM 344 CB VAL A 28 -13.364 3.143 -7.580 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.861 4.033 -6.451 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.853 3.242 -7.723 1.00 0.00 C ATOM 0 H VAL A 28 -15.722 2.465 -7.140 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.557 1.094 -8.232 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.817 3.489 -8.509 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.552 5.062 -6.636 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.949 3.984 -6.401 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.439 3.692 -5.506 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.571 4.281 -7.890 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.377 2.878 -6.812 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.527 2.637 -8.569 1.00 0.00 H new ATOM 356 N PHE A 29 -11.869 0.506 -6.441 1.00 0.00 N ATOM 357 CA PHE A 29 -11.031 -0.072 -5.397 1.00 0.00 C ATOM 358 C PHE A 29 -9.647 -0.418 -5.940 1.00 0.00 C ATOM 359 O PHE A 29 -9.415 -0.381 -7.148 1.00 0.00 O ATOM 360 CB PHE A 29 -11.692 -1.324 -4.817 1.00 0.00 C ATOM 361 CG PHE A 29 -11.982 -2.379 -5.846 1.00 0.00 C ATOM 362 CD1 PHE A 29 -10.951 -3.076 -6.454 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.288 -2.674 -6.205 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.215 -4.048 -7.400 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.558 -3.645 -7.151 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.520 -4.332 -7.750 1.00 0.00 C ATOM 0 H PHE A 29 -11.503 0.392 -7.386 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.917 0.669 -4.606 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.043 -1.745 -4.049 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.623 -1.040 -4.327 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -9.928 -2.857 -6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.103 -2.139 -5.741 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.401 -4.585 -7.865 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.580 -3.866 -7.422 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.729 -5.090 -8.491 1.00 0.00 H new ATOM 376 N VAL A 30 -8.731 -0.755 -5.037 1.00 0.00 N ATOM 377 CA VAL A 30 -7.371 -1.108 -5.424 1.00 0.00 C ATOM 378 C VAL A 30 -7.189 -2.621 -5.471 1.00 0.00 C ATOM 379 O VAL A 30 -7.041 -3.273 -4.437 1.00 0.00 O ATOM 380 CB VAL A 30 -6.337 -0.508 -4.452 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.938 -1.002 -4.789 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.397 1.012 -4.484 1.00 0.00 C ATOM 0 H VAL A 30 -8.907 -0.791 -4.033 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.207 -0.693 -6.419 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.579 -0.838 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.221 -0.568 -4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.907 -2.089 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.682 -0.704 -5.806 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.660 1.420 -3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.181 1.364 -5.493 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.393 1.343 -4.190 1.00 0.00 H new ATOM 392 N LYS A 31 -7.200 -3.176 -6.678 1.00 0.00 N ATOM 393 CA LYS A 31 -7.034 -4.612 -6.863 1.00 0.00 C ATOM 394 C LYS A 31 -5.567 -5.012 -6.735 1.00 0.00 C ATOM 395 O LYS A 31 -4.770 -4.786 -7.646 1.00 0.00 O ATOM 396 CB LYS A 31 -7.572 -5.037 -8.231 1.00 0.00 C ATOM 397 CG LYS A 31 -7.836 -6.529 -8.345 1.00 0.00 C ATOM 398 CD LYS A 31 -6.573 -7.292 -8.706 1.00 0.00 C ATOM 399 CE LYS A 31 -6.690 -8.765 -8.346 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.353 -9.549 -9.424 1.00 0.00 N ATOM 0 H LYS A 31 -7.322 -2.652 -7.544 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.600 -5.121 -6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.497 -4.497 -8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.858 -4.743 -9.000 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.231 -6.903 -7.400 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.599 -6.708 -9.102 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.379 -7.192 -9.774 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.721 -6.855 -8.185 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.697 -9.173 -8.159 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.257 -8.869 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.413 -10.548 -9.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.310 -9.176 -9.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.799 -9.471 -10.301 1.00 0.00 H new ATOM 414 N LEU A 32 -5.218 -5.608 -5.600 1.00 0.00 N ATOM 415 CA LEU A 32 -3.847 -6.041 -5.354 1.00 0.00 C ATOM 416 C LEU A 32 -3.578 -7.394 -6.005 1.00 0.00 C ATOM 417 O LEU A 32 -4.507 -8.121 -6.356 1.00 0.00 O ATOM 418 CB LEU A 32 -3.580 -6.123 -3.850 1.00 0.00 C ATOM 419 CG LEU A 32 -3.288 -4.798 -3.147 1.00 0.00 C ATOM 420 CD1 LEU A 32 -2.064 -4.130 -3.753 1.00 0.00 C ATOM 421 CD2 LEU A 32 -4.495 -3.875 -3.225 1.00 0.00 C ATOM 0 H LEU A 32 -5.865 -5.802 -4.836 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.175 -5.306 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.446 -6.582 -3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.735 -6.792 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.081 -5.004 -2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.872 -3.188 -3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.200 -4.786 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.241 -3.937 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.269 -2.936 -2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.734 -3.676 -4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.349 -4.351 -2.742 1.00 0.00 H new ATOM 433 N ARG A 33 -2.301 -7.726 -6.161 1.00 0.00 N ATOM 434 CA ARG A 33 -1.909 -8.992 -6.768 1.00 0.00 C ATOM 435 C ARG A 33 -2.922 -10.087 -6.444 1.00 0.00 C ATOM 436 O ARG A 33 -3.711 -10.489 -7.299 1.00 0.00 O ATOM 437 CB ARG A 33 -0.520 -9.408 -6.281 1.00 0.00 C ATOM 438 CG ARG A 33 0.614 -8.657 -6.961 1.00 0.00 C ATOM 439 CD ARG A 33 1.972 -9.147 -6.483 1.00 0.00 C ATOM 440 NE ARG A 33 3.014 -8.934 -7.484 1.00 0.00 N ATOM 441 CZ ARG A 33 3.854 -7.905 -7.464 1.00 0.00 C ATOM 442 NH1 ARG A 33 3.775 -7.000 -6.498 1.00 0.00 N ATOM 443 NH2 ARG A 33 4.775 -7.781 -8.410 1.00 0.00 N ATOM 0 H ARG A 33 -1.520 -7.136 -5.875 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.881 -8.854 -7.849 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.458 -9.246 -5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.390 -10.477 -6.451 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.540 -8.784 -8.041 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.519 -7.590 -6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.241 -8.628 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.911 -10.209 -6.244 1.00 0.00 H new ATOM 0 HE ARG A 33 3.102 -9.613 -8.240 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.068 -7.093 -5.768 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.421 -6.211 -6.485 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.839 -8.476 -9.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.420 -6.991 -8.394 1.00 0.00 H new ATOM 457 N ASP A 34 -2.893 -10.564 -5.205 1.00 0.00 N ATOM 458 CA ASP A 34 -3.808 -11.612 -4.768 1.00 0.00 C ATOM 459 C ASP A 34 -4.704 -11.114 -3.638 1.00 0.00 C ATOM 460 O ASP A 34 -5.389 -11.900 -2.984 1.00 0.00 O ATOM 461 CB ASP A 34 -3.026 -12.844 -4.309 1.00 0.00 C ATOM 462 CG ASP A 34 -1.872 -13.174 -5.235 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.116 -13.355 -6.446 1.00 0.00 O ATOM 464 OD2 ASP A 34 -0.724 -13.254 -4.749 1.00 0.00 O ATOM 0 H ASP A 34 -2.246 -10.242 -4.485 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.438 -11.886 -5.614 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.644 -12.674 -3.303 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.700 -13.699 -4.254 1.00 0.00 H new ATOM 469 N ARG A 35 -4.693 -9.804 -3.415 1.00 0.00 N ATOM 470 CA ARG A 35 -5.503 -9.201 -2.363 1.00 0.00 C ATOM 471 C ARG A 35 -6.330 -8.041 -2.911 1.00 0.00 C ATOM 472 O ARG A 35 -6.192 -7.661 -4.074 1.00 0.00 O ATOM 473 CB ARG A 35 -4.611 -8.710 -1.221 1.00 0.00 C ATOM 474 CG ARG A 35 -4.052 -9.831 -0.361 1.00 0.00 C ATOM 475 CD ARG A 35 -5.136 -10.475 0.489 1.00 0.00 C ATOM 476 NE ARG A 35 -4.662 -11.684 1.157 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.459 -12.681 1.526 1.00 0.00 C ATOM 478 NH1 ARG A 35 -6.763 -12.613 1.293 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.953 -13.749 2.130 1.00 0.00 N ATOM 0 H ARG A 35 -4.132 -9.140 -3.949 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.184 -9.962 -1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.783 -8.136 -1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.184 -8.030 -0.590 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.592 -10.586 -0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.267 -9.438 0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.483 -9.761 1.236 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.992 -10.720 -0.140 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.664 -11.768 1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.156 -11.794 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.373 -13.380 1.577 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.951 -13.805 2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.566 -14.513 2.413 1.00 0.00 H new ATOM 493 N HIS A 36 -7.191 -7.484 -2.065 1.00 0.00 N ATOM 494 CA HIS A 36 -8.041 -6.368 -2.464 1.00 0.00 C ATOM 495 C HIS A 36 -8.213 -5.379 -1.316 1.00 0.00 C ATOM 496 O HIS A 36 -8.440 -5.774 -0.172 1.00 0.00 O ATOM 497 CB HIS A 36 -9.407 -6.878 -2.923 1.00 0.00 C ATOM 498 CG HIS A 36 -9.344 -7.736 -4.149 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.203 -9.107 -4.101 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.407 -7.412 -5.462 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.180 -9.588 -5.331 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.302 -8.580 -6.176 1.00 0.00 N ATOM 0 H HIS A 36 -7.318 -7.787 -1.099 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.557 -5.853 -3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -9.864 -7.448 -2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.057 -6.025 -3.119 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -9.128 -9.663 -3.249 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.519 -6.419 -5.872 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.079 -10.629 -5.600 1.00 0.00 H new ATOM 511 N ARG A 37 -8.105 -4.091 -1.628 1.00 0.00 N ATOM 512 CA ARG A 37 -8.247 -3.046 -0.621 1.00 0.00 C ATOM 513 C ARG A 37 -8.996 -1.844 -1.188 1.00 0.00 C ATOM 514 O ARG A 37 -9.229 -1.756 -2.394 1.00 0.00 O ATOM 515 CB ARG A 37 -6.873 -2.610 -0.111 1.00 0.00 C ATOM 516 CG ARG A 37 -6.280 -3.552 0.924 1.00 0.00 C ATOM 517 CD ARG A 37 -5.315 -2.827 1.850 1.00 0.00 C ATOM 518 NE ARG A 37 -4.620 -3.748 2.745 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.991 -3.364 3.850 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.970 -2.083 4.194 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.380 -4.261 4.614 1.00 0.00 N ATOM 0 H ARG A 37 -7.920 -3.747 -2.570 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.823 -3.453 0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.188 -2.535 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.955 -1.613 0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.082 -4.000 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.760 -4.367 0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.584 -2.279 1.255 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.862 -2.092 2.440 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.617 -4.740 2.509 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.438 -1.390 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.486 -1.791 5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.393 -5.247 4.353 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.897 -3.964 5.462 1.00 0.00 H new ATOM 535 N HIS A 38 -9.372 -0.919 -0.310 1.00 0.00 N ATOM 536 CA HIS A 38 -10.095 0.278 -0.723 1.00 0.00 C ATOM 537 C HIS A 38 -9.150 1.289 -1.365 1.00 0.00 C ATOM 538 O HIS A 38 -7.931 1.224 -1.206 1.00 0.00 O ATOM 539 CB HIS A 38 -10.801 0.912 0.476 1.00 0.00 C ATOM 540 CG HIS A 38 -12.134 0.301 0.778 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.428 -0.308 1.980 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.256 0.208 0.027 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.673 -0.750 1.955 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.198 -0.449 0.780 1.00 0.00 N ATOM 0 H HIS A 38 -9.188 -0.976 0.692 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.841 -0.015 -1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.161 0.820 1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -10.933 1.977 0.288 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.785 -0.402 2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.386 0.581 -0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.176 -1.269 2.758 1.00 0.00 H new ATOM 552 N PRO A 39 -9.723 2.247 -2.108 1.00 0.00 N ATOM 553 CA PRO A 39 -8.950 3.290 -2.789 1.00 0.00 C ATOM 554 C PRO A 39 -8.330 4.283 -1.812 1.00 0.00 C ATOM 555 O PRO A 39 -7.523 5.127 -2.200 1.00 0.00 O ATOM 556 CB PRO A 39 -9.991 3.985 -3.670 1.00 0.00 C ATOM 557 CG PRO A 39 -11.291 3.739 -2.986 1.00 0.00 C ATOM 558 CD PRO A 39 -11.171 2.386 -2.341 1.00 0.00 C ATOM 0 HA PRO A 39 -8.109 2.876 -3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.786 5.052 -3.758 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.991 3.576 -4.680 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.492 4.510 -2.242 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.116 3.760 -3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.735 2.333 -1.410 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.551 1.597 -2.989 1.00 0.00 H new ATOM 566 N GLU A 40 -8.712 4.175 -0.544 1.00 0.00 N ATOM 567 CA GLU A 40 -8.193 5.065 0.488 1.00 0.00 C ATOM 568 C GLU A 40 -7.371 4.289 1.513 1.00 0.00 C ATOM 569 O GLU A 40 -6.456 4.833 2.132 1.00 0.00 O ATOM 570 CB GLU A 40 -9.341 5.797 1.187 1.00 0.00 C ATOM 571 CG GLU A 40 -10.234 4.882 2.009 1.00 0.00 C ATOM 572 CD GLU A 40 -10.970 5.621 3.110 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.681 6.598 2.795 1.00 0.00 O ATOM 574 OE2 GLU A 40 -10.835 5.222 4.285 1.00 0.00 O ATOM 0 H GLU A 40 -9.379 3.481 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.544 5.797 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.927 6.567 1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.947 6.305 0.437 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.959 4.401 1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.629 4.090 2.450 1.00 0.00 H new ATOM 581 N CYS A 41 -7.704 3.015 1.687 1.00 0.00 N ATOM 582 CA CYS A 41 -6.999 2.162 2.636 1.00 0.00 C ATOM 583 C CYS A 41 -5.710 1.619 2.027 1.00 0.00 C ATOM 584 O CYS A 41 -4.962 0.890 2.678 1.00 0.00 O ATOM 585 CB CYS A 41 -7.895 1.004 3.077 1.00 0.00 C ATOM 586 SG CYS A 41 -9.510 1.523 3.741 1.00 0.00 S ATOM 0 H CYS A 41 -8.459 2.550 1.183 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.742 2.766 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.060 0.342 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.372 0.423 3.837 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.004 0.571 4.475 1.00 0.00 H new ATOM 591 N TYR A 42 -5.457 1.980 0.773 1.00 0.00 N ATOM 592 CA TYR A 42 -4.260 1.528 0.074 1.00 0.00 C ATOM 593 C TYR A 42 -3.024 2.268 0.576 1.00 0.00 C ATOM 594 O TYR A 42 -1.939 2.147 0.006 1.00 0.00 O ATOM 595 CB TYR A 42 -4.416 1.735 -1.433 1.00 0.00 C ATOM 596 CG TYR A 42 -3.155 1.448 -2.217 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.449 0.266 -2.028 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.668 2.360 -3.145 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.296 0.000 -2.741 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.517 2.102 -3.864 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.834 0.921 -3.658 1.00 0.00 C ATOM 602 OH TYR A 42 0.313 0.661 -4.371 1.00 0.00 O ATOM 0 H TYR A 42 -6.065 2.584 0.220 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.131 0.465 0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.216 1.091 -1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.724 2.764 -1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.808 -0.457 -1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.198 3.287 -3.307 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.760 -0.924 -2.581 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.154 2.821 -4.583 1.00 0.00 H new ATOM 0 HH TYR A 42 0.512 -0.298 -4.332 1.00 0.00 H new ATOM 612 N VAL A 43 -3.196 3.035 1.648 1.00 0.00 N ATOM 613 CA VAL A 43 -2.095 3.795 2.229 1.00 0.00 C ATOM 614 C VAL A 43 -1.254 2.923 3.153 1.00 0.00 C ATOM 615 O VAL A 43 -1.730 1.916 3.680 1.00 0.00 O ATOM 616 CB VAL A 43 -2.609 5.014 3.018 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.388 5.950 2.106 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.466 4.565 4.192 1.00 0.00 C ATOM 0 H VAL A 43 -4.087 3.147 2.132 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.478 4.142 1.400 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.751 5.559 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.743 6.805 2.681 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.740 6.297 1.302 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.240 5.419 1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.821 5.439 4.739 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.320 3.996 3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.872 3.938 4.857 1.00 0.00 H new ATOM 628 N CYS A 44 0.001 3.315 3.348 1.00 0.00 N ATOM 629 CA CYS A 44 0.911 2.570 4.210 1.00 0.00 C ATOM 630 C CYS A 44 0.285 2.326 5.580 1.00 0.00 C ATOM 631 O CYS A 44 -0.604 3.062 6.009 1.00 0.00 O ATOM 632 CB CYS A 44 2.232 3.326 4.367 1.00 0.00 C ATOM 633 SG CYS A 44 3.441 2.494 5.447 1.00 0.00 S ATOM 0 H CYS A 44 0.411 4.145 2.920 1.00 0.00 H new ATOM 0 HA CYS A 44 1.106 1.605 3.743 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.677 3.467 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.025 4.318 4.768 1.00 0.00 H new ATOM 0 HG CYS A 44 4.645 2.824 5.085 1.00 0.00 H new ATOM 638 N THR A 45 0.757 1.288 6.264 1.00 0.00 N ATOM 639 CA THR A 45 0.244 0.946 7.584 1.00 0.00 C ATOM 640 C THR A 45 1.043 1.641 8.681 1.00 0.00 C ATOM 641 O THR A 45 0.494 2.023 9.714 1.00 0.00 O ATOM 642 CB THR A 45 0.280 -0.575 7.824 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.317 -1.260 6.717 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.454 -0.938 9.106 1.00 0.00 C ATOM 0 H THR A 45 1.494 0.670 5.925 1.00 0.00 H new ATOM 0 HA THR A 45 -0.791 1.288 7.619 1.00 0.00 H new ATOM 0 HB THR A 45 1.322 -0.880 7.921 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.284 -1.218 5.944 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.415 -2.017 9.254 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.020 -0.438 9.951 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.494 -0.619 9.033 1.00 0.00 H new ATOM 652 N ASP A 46 2.341 1.801 8.449 1.00 0.00 N ATOM 653 CA ASP A 46 3.216 2.452 9.418 1.00 0.00 C ATOM 654 C ASP A 46 2.867 3.930 9.558 1.00 0.00 C ATOM 655 O ASP A 46 2.412 4.375 10.612 1.00 0.00 O ATOM 656 CB ASP A 46 4.679 2.298 9.000 1.00 0.00 C ATOM 657 CG ASP A 46 5.636 2.502 10.157 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.681 3.626 10.700 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.341 1.537 10.521 1.00 0.00 O ATOM 0 H ASP A 46 2.811 1.489 7.599 1.00 0.00 H new ATOM 0 HA ASP A 46 3.070 1.970 10.384 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.831 1.305 8.578 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.907 3.017 8.213 1.00 0.00 H new ATOM 664 N CYS A 47 3.084 4.688 8.487 1.00 0.00 N ATOM 665 CA CYS A 47 2.794 6.117 8.490 1.00 0.00 C ATOM 666 C CYS A 47 1.375 6.385 7.998 1.00 0.00 C ATOM 667 O CYS A 47 0.548 6.937 8.723 1.00 0.00 O ATOM 668 CB CYS A 47 3.800 6.864 7.612 1.00 0.00 C ATOM 669 SG CYS A 47 4.234 5.993 6.072 1.00 0.00 S ATOM 0 H CYS A 47 3.460 4.336 7.606 1.00 0.00 H new ATOM 0 HA CYS A 47 2.878 6.478 9.515 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.390 7.842 7.360 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.709 7.038 8.187 1.00 0.00 H new ATOM 0 HG CYS A 47 5.119 5.076 6.327 1.00 0.00 H new ATOM 674 N GLY A 48 1.100 5.990 6.758 1.00 0.00 N ATOM 675 CA GLY A 48 -0.219 6.195 6.189 1.00 0.00 C ATOM 676 C GLY A 48 -0.198 7.138 5.002 1.00 0.00 C ATOM 677 O GLY A 48 -0.980 8.087 4.939 1.00 0.00 O ATOM 0 H GLY A 48 1.768 5.532 6.138 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.631 5.235 5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.884 6.595 6.955 1.00 0.00 H new ATOM 681 N THR A 49 0.700 6.878 4.058 1.00 0.00 N ATOM 682 CA THR A 49 0.822 7.711 2.869 1.00 0.00 C ATOM 683 C THR A 49 0.186 7.039 1.658 1.00 0.00 C ATOM 684 O THR A 49 0.107 5.813 1.587 1.00 0.00 O ATOM 685 CB THR A 49 2.297 8.025 2.551 1.00 0.00 C ATOM 686 OG1 THR A 49 2.376 9.026 1.530 1.00 0.00 O ATOM 687 CG2 THR A 49 3.031 6.772 2.098 1.00 0.00 C ATOM 0 H THR A 49 1.354 6.096 4.094 1.00 0.00 H new ATOM 0 HA THR A 49 0.297 8.642 3.082 1.00 0.00 H new ATOM 0 HB THR A 49 2.771 8.396 3.460 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.985 9.738 1.817 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.070 7.018 1.879 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.994 6.023 2.889 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.555 6.376 1.201 1.00 0.00 H new ATOM 695 N ASN A 50 -0.266 7.849 0.706 1.00 0.00 N ATOM 696 CA ASN A 50 -0.896 7.331 -0.503 1.00 0.00 C ATOM 697 C ASN A 50 0.128 6.637 -1.396 1.00 0.00 C ATOM 698 O ASN A 50 1.003 7.283 -1.973 1.00 0.00 O ATOM 699 CB ASN A 50 -1.577 8.464 -1.274 1.00 0.00 C ATOM 700 CG ASN A 50 -2.869 8.913 -0.619 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.872 9.814 0.220 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.976 8.286 -1.001 1.00 0.00 N ATOM 0 H ASN A 50 -0.208 8.866 0.748 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.647 6.599 -0.206 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.896 9.312 -1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.784 8.134 -2.292 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.875 8.546 -0.596 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.927 7.545 -1.700 1.00 0.00 H new ATOM 709 N LEU A 51 0.013 5.318 -1.505 1.00 0.00 N ATOM 710 CA LEU A 51 0.928 4.536 -2.328 1.00 0.00 C ATOM 711 C LEU A 51 0.425 4.445 -3.766 1.00 0.00 C ATOM 712 O LEU A 51 0.887 3.611 -4.545 1.00 0.00 O ATOM 713 CB LEU A 51 1.097 3.132 -1.745 1.00 0.00 C ATOM 714 CG LEU A 51 1.343 3.057 -0.238 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.339 1.610 0.232 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.658 3.732 0.122 1.00 0.00 C ATOM 0 H LEU A 51 -0.705 4.768 -1.034 1.00 0.00 H new ATOM 0 HA LEU A 51 1.895 5.040 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.202 2.554 -1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.930 2.647 -2.254 1.00 0.00 H new ATOM 0 HG LEU A 51 0.536 3.585 0.269 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.516 1.576 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.373 1.158 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.126 1.058 -0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.817 3.669 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.477 3.232 -0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.624 4.779 -0.179 1.00 0.00 H new ATOM 728 N LYS A 52 -0.523 5.309 -4.111 1.00 0.00 N ATOM 729 CA LYS A 52 -1.087 5.329 -5.456 1.00 0.00 C ATOM 730 C LYS A 52 0.014 5.260 -6.509 1.00 0.00 C ATOM 731 O LYS A 52 -0.019 4.410 -7.398 1.00 0.00 O ATOM 732 CB LYS A 52 -1.924 6.594 -5.660 1.00 0.00 C ATOM 733 CG LYS A 52 -3.049 6.423 -6.666 1.00 0.00 C ATOM 734 CD LYS A 52 -4.178 7.407 -6.413 1.00 0.00 C ATOM 735 CE LYS A 52 -5.174 7.422 -7.563 1.00 0.00 C ATOM 736 NZ LYS A 52 -6.026 6.201 -7.574 1.00 0.00 N ATOM 0 H LYS A 52 -0.917 6.005 -3.478 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.727 4.454 -5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.347 6.898 -4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.271 7.402 -5.991 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.661 6.565 -7.675 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.434 5.405 -6.613 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.692 7.143 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.766 8.407 -6.274 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.807 8.306 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.636 7.498 -8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.691 6.249 -8.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.424 5.359 -7.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.558 6.141 -6.683 1.00 0.00 H new ATOM 750 N GLN A 53 0.988 6.157 -6.400 1.00 0.00 N ATOM 751 CA GLN A 53 2.099 6.196 -7.344 1.00 0.00 C ATOM 752 C GLN A 53 3.403 5.785 -6.667 1.00 0.00 C ATOM 753 O GLN A 53 4.239 5.108 -7.265 1.00 0.00 O ATOM 754 CB GLN A 53 2.241 7.597 -7.941 1.00 0.00 C ATOM 755 CG GLN A 53 1.043 8.028 -8.772 1.00 0.00 C ATOM 756 CD GLN A 53 0.982 9.529 -8.974 1.00 0.00 C ATOM 757 OE1 GLN A 53 0.619 10.275 -8.064 1.00 0.00 O ATOM 758 NE2 GLN A 53 1.339 9.981 -10.170 1.00 0.00 N ATOM 0 H GLN A 53 1.031 6.866 -5.668 1.00 0.00 H new ATOM 0 HA GLN A 53 1.887 5.488 -8.145 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.389 8.314 -7.133 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.135 7.629 -8.564 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.084 7.536 -9.744 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.128 7.694 -8.284 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.633 9.327 -10.895 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.319 10.982 -10.364 1.00 0.00 H new ATOM 767 N LYS A 54 3.569 6.198 -5.415 1.00 0.00 N ATOM 768 CA LYS A 54 4.770 5.873 -4.655 1.00 0.00 C ATOM 769 C LYS A 54 5.080 4.382 -4.739 1.00 0.00 C ATOM 770 O LYS A 54 6.216 3.988 -5.001 1.00 0.00 O ATOM 771 CB LYS A 54 4.600 6.288 -3.192 1.00 0.00 C ATOM 772 CG LYS A 54 4.325 7.770 -3.008 1.00 0.00 C ATOM 773 CD LYS A 54 4.365 8.167 -1.541 1.00 0.00 C ATOM 774 CE LYS A 54 3.924 9.609 -1.342 1.00 0.00 C ATOM 775 NZ LYS A 54 5.059 10.561 -1.489 1.00 0.00 N ATOM 0 H LYS A 54 2.886 6.759 -4.905 1.00 0.00 H new ATOM 0 HA LYS A 54 5.605 6.424 -5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.780 5.718 -2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.502 6.023 -2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.063 8.350 -3.563 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.348 8.014 -3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.718 7.505 -0.966 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.376 8.038 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.148 9.855 -2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.482 9.720 -0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.718 11.533 -1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.789 10.343 -0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.465 10.473 -2.443 1.00 0.00 H new ATOM 789 N GLY A 55 4.062 3.557 -4.516 1.00 0.00 N ATOM 790 CA GLY A 55 4.247 2.119 -4.572 1.00 0.00 C ATOM 791 C GLY A 55 3.994 1.448 -3.236 1.00 0.00 C ATOM 792 O GLY A 55 4.181 2.058 -2.183 1.00 0.00 O ATOM 0 H GLY A 55 3.112 3.859 -4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.574 1.698 -5.319 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.263 1.899 -4.899 1.00 0.00 H new ATOM 796 N HIS A 56 3.566 0.191 -3.278 1.00 0.00 N ATOM 797 CA HIS A 56 3.285 -0.563 -2.061 1.00 0.00 C ATOM 798 C HIS A 56 4.134 -1.829 -1.998 1.00 0.00 C ATOM 799 O HIS A 56 4.735 -2.236 -2.993 1.00 0.00 O ATOM 800 CB HIS A 56 1.802 -0.925 -1.991 1.00 0.00 C ATOM 801 CG HIS A 56 1.465 -2.209 -2.686 1.00 0.00 C ATOM 802 ND1 HIS A 56 1.019 -2.264 -3.989 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.514 -3.490 -2.251 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.806 -3.524 -4.326 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.099 -4.288 -3.289 1.00 0.00 N ATOM 0 H HIS A 56 3.406 -0.328 -4.142 1.00 0.00 H new ATOM 0 HA HIS A 56 3.538 0.066 -1.207 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.503 -0.998 -0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.218 -0.118 -2.433 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.822 -3.822 -1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.452 -3.870 -5.286 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.029 -5.305 -3.263 1.00 0.00 H new ATOM 814 N PHE A 57 4.180 -2.447 -0.823 1.00 0.00 N ATOM 815 CA PHE A 57 4.957 -3.666 -0.630 1.00 0.00 C ATOM 816 C PHE A 57 4.168 -4.691 0.178 1.00 0.00 C ATOM 817 O PHE A 57 3.348 -4.334 1.024 1.00 0.00 O ATOM 818 CB PHE A 57 6.276 -3.348 0.078 1.00 0.00 C ATOM 819 CG PHE A 57 7.401 -3.031 -0.865 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.323 -1.939 -1.715 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.537 -3.822 -0.901 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.356 -1.645 -2.585 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.574 -3.533 -1.768 1.00 0.00 C ATOM 824 CZ PHE A 57 9.484 -2.443 -2.610 1.00 0.00 C ATOM 0 H PHE A 57 3.688 -2.124 0.010 1.00 0.00 H new ATOM 0 HA PHE A 57 5.172 -4.090 -1.611 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.125 -2.502 0.748 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.561 -4.198 0.698 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.445 -1.311 -1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.614 -4.675 -0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.282 -0.793 -3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.454 -4.159 -1.787 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.294 -2.214 -3.287 1.00 0.00 H new ATOM 834 N PHE A 58 4.420 -5.968 -0.090 1.00 0.00 N ATOM 835 CA PHE A 58 3.733 -7.047 0.610 1.00 0.00 C ATOM 836 C PHE A 58 4.561 -7.543 1.792 1.00 0.00 C ATOM 837 O PHE A 58 5.620 -8.145 1.613 1.00 0.00 O ATOM 838 CB PHE A 58 3.447 -8.205 -0.349 1.00 0.00 C ATOM 839 CG PHE A 58 2.145 -8.067 -1.084 1.00 0.00 C ATOM 840 CD1 PHE A 58 0.958 -7.893 -0.391 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.107 -8.112 -2.468 1.00 0.00 C ATOM 842 CE1 PHE A 58 -0.243 -7.766 -1.064 1.00 0.00 C ATOM 843 CE2 PHE A 58 0.910 -7.984 -3.147 1.00 0.00 C ATOM 844 CZ PHE A 58 -0.266 -7.812 -2.444 1.00 0.00 C ATOM 0 H PHE A 58 5.095 -6.281 -0.787 1.00 0.00 H new ATOM 0 HA PHE A 58 2.789 -6.657 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.258 -8.275 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.440 -9.139 0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.971 -7.856 0.688 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.023 -8.249 -3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.161 -7.631 -0.512 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.894 -8.018 -4.226 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.203 -7.714 -2.973 1.00 0.00 H new ATOM 854 N VAL A 59 4.070 -7.285 3.000 1.00 0.00 N ATOM 855 CA VAL A 59 4.763 -7.705 4.212 1.00 0.00 C ATOM 856 C VAL A 59 3.776 -8.180 5.273 1.00 0.00 C ATOM 857 O VAL A 59 3.047 -7.381 5.858 1.00 0.00 O ATOM 858 CB VAL A 59 5.616 -6.563 4.795 1.00 0.00 C ATOM 859 CG1 VAL A 59 6.281 -7.001 6.091 1.00 0.00 C ATOM 860 CG2 VAL A 59 6.654 -6.103 3.783 1.00 0.00 C ATOM 0 H VAL A 59 3.195 -6.787 3.165 1.00 0.00 H new ATOM 0 HA VAL A 59 5.417 -8.531 3.933 1.00 0.00 H new ATOM 0 HB VAL A 59 4.961 -5.721 5.017 1.00 0.00 H new ATOM 0 HG11 VAL A 59 6.879 -6.181 6.488 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.516 -7.277 6.817 1.00 0.00 H new ATOM 0 HG13 VAL A 59 6.924 -7.859 5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.248 -5.296 4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 59 7.307 -6.937 3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.152 -5.746 2.884 1.00 0.00 H new ATOM 870 N GLU A 60 3.760 -9.487 5.515 1.00 0.00 N ATOM 871 CA GLU A 60 2.862 -10.069 6.506 1.00 0.00 C ATOM 872 C GLU A 60 1.405 -9.879 6.096 1.00 0.00 C ATOM 873 O GLU A 60 0.547 -9.592 6.931 1.00 0.00 O ATOM 874 CB GLU A 60 3.104 -9.438 7.879 1.00 0.00 C ATOM 875 CG GLU A 60 4.514 -9.649 8.405 1.00 0.00 C ATOM 876 CD GLU A 60 4.803 -8.824 9.644 1.00 0.00 C ATOM 877 OE1 GLU A 60 4.234 -9.135 10.711 1.00 0.00 O ATOM 878 OE2 GLU A 60 5.601 -7.868 9.546 1.00 0.00 O ATOM 0 H GLU A 60 4.358 -10.162 5.039 1.00 0.00 H new ATOM 0 HA GLU A 60 3.069 -11.138 6.564 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.904 -8.368 7.818 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.393 -9.855 8.592 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.658 -10.705 8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.231 -9.391 7.626 1.00 0.00 H new ATOM 885 N ASP A 61 1.133 -10.040 4.806 1.00 0.00 N ATOM 886 CA ASP A 61 -0.221 -9.887 4.285 1.00 0.00 C ATOM 887 C ASP A 61 -0.714 -8.455 4.466 1.00 0.00 C ATOM 888 O ASP A 61 -1.906 -8.220 4.660 1.00 0.00 O ATOM 889 CB ASP A 61 -1.172 -10.860 4.983 1.00 0.00 C ATOM 890 CG ASP A 61 -2.366 -11.222 4.121 1.00 0.00 C ATOM 891 OD1 ASP A 61 -3.310 -10.408 4.043 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.355 -12.318 3.524 1.00 0.00 O ATOM 0 H ASP A 61 1.832 -10.276 4.102 1.00 0.00 H new ATOM 0 HA ASP A 61 -0.202 -10.113 3.219 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.629 -11.768 5.246 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.522 -10.416 5.915 1.00 0.00 H new ATOM 897 N GLN A 62 0.211 -7.503 4.402 1.00 0.00 N ATOM 898 CA GLN A 62 -0.130 -6.094 4.561 1.00 0.00 C ATOM 899 C GLN A 62 0.539 -5.247 3.483 1.00 0.00 C ATOM 900 O GLN A 62 1.311 -5.756 2.671 1.00 0.00 O ATOM 901 CB GLN A 62 0.287 -5.600 5.947 1.00 0.00 C ATOM 902 CG GLN A 62 -0.507 -6.228 7.081 1.00 0.00 C ATOM 903 CD GLN A 62 -1.932 -5.715 7.150 1.00 0.00 C ATOM 904 OE1 GLN A 62 -2.797 -6.148 6.388 1.00 0.00 O ATOM 905 NE2 GLN A 62 -2.184 -4.787 8.065 1.00 0.00 N ATOM 0 H GLN A 62 1.202 -7.682 4.241 1.00 0.00 H new ATOM 0 HA GLN A 62 -1.210 -5.994 4.457 1.00 0.00 H new ATOM 0 HB2 GLN A 62 1.346 -5.811 6.095 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.169 -4.517 5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.520 -7.310 6.954 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -0.005 -6.024 8.027 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -1.437 -4.457 8.676 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -3.125 -4.404 8.157 1.00 0.00 H new ATOM 914 N ILE A 63 0.238 -3.953 3.483 1.00 0.00 N ATOM 915 CA ILE A 63 0.811 -3.036 2.506 1.00 0.00 C ATOM 916 C ILE A 63 1.568 -1.904 3.192 1.00 0.00 C ATOM 917 O ILE A 63 1.130 -1.383 4.218 1.00 0.00 O ATOM 918 CB ILE A 63 -0.275 -2.434 1.595 1.00 0.00 C ATOM 919 CG1 ILE A 63 -1.325 -1.700 2.432 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.926 -3.523 0.755 1.00 0.00 C ATOM 921 CD1 ILE A 63 -2.046 -0.607 1.675 1.00 0.00 C ATOM 0 H ILE A 63 -0.399 -3.516 4.149 1.00 0.00 H new ATOM 0 HA ILE A 63 1.504 -3.616 1.897 1.00 0.00 H new ATOM 0 HB ILE A 63 0.194 -1.715 0.923 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.056 -2.421 2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.842 -1.266 3.307 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.691 -3.081 0.117 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -0.170 -4.005 0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.384 -4.264 1.411 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.775 -0.130 2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.325 0.136 1.333 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.559 -1.037 0.815 1.00 0.00 H new ATOM 933 N TYR A 64 2.705 -1.528 2.619 1.00 0.00 N ATOM 934 CA TYR A 64 3.524 -0.457 3.175 1.00 0.00 C ATOM 935 C TYR A 64 4.211 0.336 2.067 1.00 0.00 C ATOM 936 O TYR A 64 4.100 0.001 0.887 1.00 0.00 O ATOM 937 CB TYR A 64 4.571 -1.032 4.130 1.00 0.00 C ATOM 938 CG TYR A 64 3.997 -1.980 5.159 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.793 -3.322 4.859 1.00 0.00 C ATOM 940 CD2 TYR A 64 3.660 -1.535 6.431 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.268 -4.191 5.795 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.136 -2.397 7.374 1.00 0.00 C ATOM 943 CZ TYR A 64 2.941 -3.724 7.051 1.00 0.00 C ATOM 944 OH TYR A 64 2.420 -4.587 7.988 1.00 0.00 O ATOM 0 H TYR A 64 3.081 -1.949 1.769 1.00 0.00 H new ATOM 0 HA TYR A 64 2.869 0.218 3.727 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.331 -1.556 3.550 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.072 -0.211 4.644 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.050 -3.691 3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.810 -0.497 6.687 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.114 -5.230 5.545 1.00 0.00 H new ATOM 0 HE2 TYR A 64 2.880 -2.034 8.359 1.00 0.00 H new ATOM 0 HH TYR A 64 2.245 -4.100 8.820 1.00 0.00 H new ATOM 954 N CYS A 65 4.921 1.389 2.456 1.00 0.00 N ATOM 955 CA CYS A 65 5.627 2.232 1.498 1.00 0.00 C ATOM 956 C CYS A 65 7.102 1.848 1.420 1.00 0.00 C ATOM 957 O CYS A 65 7.725 1.529 2.432 1.00 0.00 O ATOM 958 CB CYS A 65 5.492 3.705 1.887 1.00 0.00 C ATOM 959 SG CYS A 65 6.000 4.073 3.597 1.00 0.00 S ATOM 0 H CYS A 65 5.023 1.679 3.428 1.00 0.00 H new ATOM 0 HA CYS A 65 5.177 2.080 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.092 4.306 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.454 4.011 1.754 1.00 0.00 H new ATOM 0 HG CYS A 65 5.089 4.799 4.174 1.00 0.00 H new ATOM 964 N GLU A 66 7.653 1.882 0.210 1.00 0.00 N ATOM 965 CA GLU A 66 9.054 1.537 0.000 1.00 0.00 C ATOM 966 C GLU A 66 9.901 1.946 1.202 1.00 0.00 C ATOM 967 O GLU A 66 10.743 1.181 1.672 1.00 0.00 O ATOM 968 CB GLU A 66 9.585 2.214 -1.266 1.00 0.00 C ATOM 969 CG GLU A 66 11.078 2.030 -1.473 1.00 0.00 C ATOM 970 CD GLU A 66 11.611 2.848 -2.634 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.208 4.023 -2.765 1.00 0.00 O ATOM 972 OE2 GLU A 66 12.429 2.313 -3.411 1.00 0.00 O ATOM 0 H GLU A 66 7.151 2.145 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 66 9.121 0.456 -0.119 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.055 1.815 -2.131 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.362 3.280 -1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.605 2.313 -0.562 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.289 0.975 -1.649 1.00 0.00 H new ATOM 979 N LYS A 67 9.672 3.159 1.694 1.00 0.00 N ATOM 980 CA LYS A 67 10.412 3.672 2.841 1.00 0.00 C ATOM 981 C LYS A 67 10.379 2.678 3.998 1.00 0.00 C ATOM 982 O LYS A 67 11.415 2.156 4.410 1.00 0.00 O ATOM 983 CB LYS A 67 9.830 5.014 3.290 1.00 0.00 C ATOM 984 CG LYS A 67 10.441 5.541 4.577 1.00 0.00 C ATOM 985 CD LYS A 67 9.651 6.716 5.129 1.00 0.00 C ATOM 986 CE LYS A 67 10.146 8.037 4.561 1.00 0.00 C ATOM 987 NZ LYS A 67 9.579 8.307 3.210 1.00 0.00 N ATOM 0 H LYS A 67 8.979 3.805 1.316 1.00 0.00 H new ATOM 0 HA LYS A 67 11.449 3.816 2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.980 5.749 2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.754 4.907 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.474 4.743 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.471 5.848 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.595 6.589 4.891 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.733 6.733 6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.875 8.848 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.234 8.022 4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 9.494 9.334 3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.207 7.908 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 8.639 7.868 3.134 1.00 0.00 H new ATOM 1001 N HIS A 68 9.183 2.421 4.518 1.00 0.00 N ATOM 1002 CA HIS A 68 9.015 1.488 5.626 1.00 0.00 C ATOM 1003 C HIS A 68 9.264 0.053 5.171 1.00 0.00 C ATOM 1004 O HIS A 68 10.098 -0.652 5.738 1.00 0.00 O ATOM 1005 CB HIS A 68 7.611 1.612 6.217 1.00 0.00 C ATOM 1006 CG HIS A 68 7.500 2.658 7.283 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.761 3.813 7.132 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.038 2.718 8.524 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.851 4.538 8.232 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.620 3.896 9.093 1.00 0.00 N ATOM 0 H HIS A 68 8.316 2.846 4.190 1.00 0.00 H new ATOM 0 HA HIS A 68 9.747 1.739 6.394 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.908 1.844 5.417 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.314 0.649 6.632 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.677 1.977 8.981 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.376 5.494 8.399 1.00 0.00 H new ATOM 0 HE2 HIS A 68 7.864 4.222 10.028 1.00 0.00 H new ATOM 1018 N ALA A 69 8.534 -0.372 4.145 1.00 0.00 N ATOM 1019 CA ALA A 69 8.676 -1.721 3.614 1.00 0.00 C ATOM 1020 C ALA A 69 10.122 -2.197 3.702 1.00 0.00 C ATOM 1021 O ALA A 69 10.418 -3.193 4.362 1.00 0.00 O ATOM 1022 CB ALA A 69 8.188 -1.776 2.174 1.00 0.00 C ATOM 0 H ALA A 69 7.838 0.199 3.665 1.00 0.00 H new ATOM 0 HA ALA A 69 8.063 -2.389 4.220 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.300 -2.790 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.138 -1.487 2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.776 -1.090 1.564 1.00 0.00 H new ATOM 1028 N ARG A 70 11.018 -1.479 3.034 1.00 0.00 N ATOM 1029 CA ARG A 70 12.433 -1.829 3.036 1.00 0.00 C ATOM 1030 C ARG A 70 12.924 -2.100 4.455 1.00 0.00 C ATOM 1031 O ARG A 70 13.622 -3.082 4.703 1.00 0.00 O ATOM 1032 CB ARG A 70 13.259 -0.707 2.404 1.00 0.00 C ATOM 1033 CG ARG A 70 13.103 -0.611 0.895 1.00 0.00 C ATOM 1034 CD ARG A 70 14.158 0.296 0.283 1.00 0.00 C ATOM 1035 NE ARG A 70 14.086 0.313 -1.176 1.00 0.00 N ATOM 1036 CZ ARG A 70 14.621 -0.626 -1.949 1.00 0.00 C ATOM 1037 NH1 ARG A 70 15.265 -1.650 -1.405 1.00 0.00 N ATOM 1038 NH2 ARG A 70 14.513 -0.541 -3.269 1.00 0.00 N ATOM 0 H ARG A 70 10.789 -0.651 2.484 1.00 0.00 H new ATOM 0 HA ARG A 70 12.558 -2.738 2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 70 12.968 0.243 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.311 -0.863 2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.178 -1.606 0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.110 -0.231 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.030 1.309 0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 70 15.148 -0.039 0.593 1.00 0.00 H new ATOM 0 HE ARG A 70 13.598 1.088 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.350 -1.718 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 70 15.675 -2.369 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 70 14.019 0.246 -3.691 1.00 0.00 H new ATOM 0 HH22 ARG A 70 14.924 -1.262 -3.862 1.00 0.00 H new ATOM 1052 N GLU A 71 12.554 -1.221 5.381 1.00 0.00 N ATOM 1053 CA GLU A 71 12.959 -1.365 6.775 1.00 0.00 C ATOM 1054 C GLU A 71 12.417 -2.663 7.367 1.00 0.00 C ATOM 1055 O GLU A 71 13.098 -3.336 8.141 1.00 0.00 O ATOM 1056 CB GLU A 71 12.467 -0.172 7.598 1.00 0.00 C ATOM 1057 CG GLU A 71 13.026 1.161 7.130 1.00 0.00 C ATOM 1058 CD GLU A 71 14.334 1.516 7.809 1.00 0.00 C ATOM 1059 OE1 GLU A 71 15.364 0.893 7.473 1.00 0.00 O ATOM 1060 OE2 GLU A 71 14.329 2.415 8.676 1.00 0.00 O ATOM 0 H GLU A 71 11.975 -0.403 5.192 1.00 0.00 H new ATOM 0 HA GLU A 71 14.048 -1.397 6.809 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.378 -0.135 7.555 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.740 -0.324 8.642 1.00 0.00 H new ATOM 0 HG2 GLU A 71 13.178 1.128 6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.295 1.946 7.325 1.00 0.00 H new ATOM 1067 N ARG A 72 11.188 -3.007 6.998 1.00 0.00 N ATOM 1068 CA ARG A 72 10.553 -4.223 7.493 1.00 0.00 C ATOM 1069 C ARG A 72 11.243 -5.463 6.932 1.00 0.00 C ATOM 1070 O ARG A 72 11.710 -6.320 7.683 1.00 0.00 O ATOM 1071 CB ARG A 72 9.070 -4.238 7.120 1.00 0.00 C ATOM 1072 CG ARG A 72 8.211 -3.348 8.003 1.00 0.00 C ATOM 1073 CD ARG A 72 6.731 -3.528 7.703 1.00 0.00 C ATOM 1074 NE ARG A 72 5.895 -2.661 8.530 1.00 0.00 N ATOM 1075 CZ ARG A 72 5.695 -2.855 9.829 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.268 -3.880 10.445 1.00 0.00 N ATOM 1077 NH2 ARG A 72 4.922 -2.023 10.514 1.00 0.00 N ATOM 0 H ARG A 72 10.612 -2.461 6.358 1.00 0.00 H new ATOM 0 HA ARG A 72 10.647 -4.236 8.579 1.00 0.00 H new ATOM 0 HB2 ARG A 72 8.962 -3.920 6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 72 8.699 -5.261 7.180 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.402 -3.580 9.051 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.490 -2.305 7.852 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.546 -3.313 6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.451 -4.568 7.870 1.00 0.00 H new ATOM 0 HE ARG A 72 5.440 -1.863 8.086 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.864 -4.521 9.921 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.113 -4.027 11.442 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.480 -1.233 10.044 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.769 -2.173 11.511 1.00 0.00 H new ATOM 1091 N VAL A 73 11.302 -5.553 5.607 1.00 0.00 N ATOM 1092 CA VAL A 73 11.935 -6.687 4.945 1.00 0.00 C ATOM 1093 C VAL A 73 13.414 -6.777 5.302 1.00 0.00 C ATOM 1094 O VAL A 73 13.988 -7.865 5.348 1.00 0.00 O ATOM 1095 CB VAL A 73 11.791 -6.595 3.415 1.00 0.00 C ATOM 1096 CG1 VAL A 73 12.356 -5.279 2.903 1.00 0.00 C ATOM 1097 CG2 VAL A 73 12.477 -7.776 2.744 1.00 0.00 C ATOM 0 H VAL A 73 10.919 -4.854 4.971 1.00 0.00 H new ATOM 0 HA VAL A 73 11.425 -7.584 5.297 1.00 0.00 H new ATOM 0 HB VAL A 73 10.731 -6.629 3.165 1.00 0.00 H new ATOM 0 HG11 VAL A 73 12.245 -5.232 1.820 1.00 0.00 H new ATOM 0 HG12 VAL A 73 11.816 -4.449 3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 73 13.412 -5.211 3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 73 12.366 -7.695 1.663 1.00 0.00 H new ATOM 0 HG22 VAL A 73 13.536 -7.775 3.001 1.00 0.00 H new ATOM 0 HG23 VAL A 73 12.021 -8.705 3.087 1.00 0.00 H new