USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 412 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 39 CYS SG : rot -154:sc= -0.176 USER MOD Set 1.2: A 42 CYS SG : rot 36:sc= 0.799 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -5.83! C(o=-15!,f=-13!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -7.59! C(o=-13!,f=-15!) USER MOD Set 2.1: A 24 CYS SG : rot 150:sc= -0.355 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -0.533! C(o=-11!,f=-3.4!) USER MOD Set 2.3: A 27 CYS SG : rot -47:sc= -1.39! USER MOD Set 2.4: A 51 CYS SG : rot -125:sc= -0.508 USER MOD Set 2.5: A 54 CYS SG : rot -102:sc= -0.919 USER MOD Set 2.6: A 57 CYS SG : rot -89:sc= 0.304! USER MOD Single : A 18 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.007) USER MOD Single : A 19 HIS : no HD1:sc= 0.255 K(o=0.26,f=-6.9!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -3.45 K(o=-3.4,f=-5!) USER MOD Single : A 38 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-3!) USER MOD Single : A 40 GLN : amide:sc= -0.188 K(o=-0.19,f=-1.8!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -97:sc= 0.795 USER MOD Single : A 59 HIS : no HD1:sc= -0.923 X(o=-0.92,f=-0.52) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.0369 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.712 8.026 7.767 1.00 0.00 N ATOM 214 CA GLN A 18 7.641 6.802 8.557 1.00 0.00 C ATOM 215 C GLN A 18 6.206 6.511 8.982 1.00 0.00 C ATOM 216 O GLN A 18 5.693 7.114 9.926 1.00 0.00 O ATOM 217 CB GLN A 18 8.539 6.913 9.790 1.00 0.00 C ATOM 218 CG GLN A 18 8.517 8.289 10.436 1.00 0.00 C ATOM 219 CD GLN A 18 9.056 8.277 11.853 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.966 9.035 12.190 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.497 7.413 12.692 1.00 0.00 N ATOM 0 HA GLN A 18 7.990 5.977 7.936 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.227 6.171 10.525 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.563 6.670 9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.107 8.979 9.833 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.494 8.666 10.443 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.745 6.803 12.370 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.819 7.359 13.658 1.00 0.00 H new ATOM 230 N HIS A 19 5.561 5.585 8.280 1.00 0.00 N ATOM 231 CA HIS A 19 4.184 5.214 8.586 1.00 0.00 C ATOM 232 C HIS A 19 4.137 4.160 9.688 1.00 0.00 C ATOM 233 O HIS A 19 4.579 3.027 9.497 1.00 0.00 O ATOM 234 CB HIS A 19 3.485 4.689 7.332 1.00 0.00 C ATOM 235 CG HIS A 19 3.663 5.569 6.133 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.765 6.554 5.783 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.645 5.609 5.203 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.186 7.161 4.688 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.325 6.606 4.315 1.00 0.00 N ATOM 0 H HIS A 19 5.970 5.078 7.495 1.00 0.00 H new ATOM 0 HA HIS A 19 3.663 6.105 8.938 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.868 3.695 7.102 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.420 4.581 7.538 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.518 4.975 5.166 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.684 7.973 4.183 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.877 6.874 3.500 1.00 0.00 H new ATOM 247 N VAL A 20 3.599 4.541 10.843 1.00 0.00 N ATOM 248 CA VAL A 20 3.494 3.630 11.975 1.00 0.00 C ATOM 249 C VAL A 20 2.155 2.901 11.972 1.00 0.00 C ATOM 250 O VAL A 20 1.102 3.517 11.815 1.00 0.00 O ATOM 251 CB VAL A 20 3.658 4.375 13.313 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.606 3.399 14.479 1.00 0.00 C ATOM 253 CG2 VAL A 20 4.957 5.166 13.326 1.00 0.00 C ATOM 0 H VAL A 20 3.229 5.475 11.018 1.00 0.00 H new ATOM 0 HA VAL A 20 4.300 2.903 11.872 1.00 0.00 H new ATOM 0 HB VAL A 20 2.831 5.077 13.422 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.724 3.944 15.415 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.646 2.882 14.478 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.411 2.670 14.380 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.057 5.686 14.279 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.798 4.486 13.194 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.948 5.894 12.515 1.00 0.00 H new ATOM 263 N GLY A 21 2.203 1.584 12.148 1.00 0.00 N ATOM 264 CA GLY A 21 0.987 0.793 12.163 1.00 0.00 C ATOM 265 C GLY A 21 0.790 0.008 10.881 1.00 0.00 C ATOM 266 O GLY A 21 0.251 -1.098 10.898 1.00 0.00 O ATOM 0 H GLY A 21 3.063 1.051 12.280 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.016 0.104 13.007 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.131 1.450 12.318 1.00 0.00 H new ATOM 270 N PHE A 22 1.227 0.582 9.765 1.00 0.00 N ATOM 271 CA PHE A 22 1.094 -0.070 8.467 1.00 0.00 C ATOM 272 C PHE A 22 2.293 -0.970 8.185 1.00 0.00 C ATOM 273 O PHE A 22 3.429 -0.633 8.519 1.00 0.00 O ATOM 274 CB PHE A 22 0.955 0.977 7.359 1.00 0.00 C ATOM 275 CG PHE A 22 -0.195 1.920 7.566 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.033 3.080 8.306 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.439 1.646 7.019 1.00 0.00 C ATOM 278 CE1 PHE A 22 -1.091 3.949 8.498 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.500 2.512 7.208 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.325 3.665 7.947 1.00 0.00 C ATOM 0 H PHE A 22 1.676 1.497 9.733 1.00 0.00 H new ATOM 0 HA PHE A 22 0.196 -0.688 8.488 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.879 1.552 7.295 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.830 0.468 6.403 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.930 3.308 8.738 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.581 0.746 6.439 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.953 4.849 9.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.465 2.287 6.778 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.152 4.344 8.094 1.00 0.00 H new ATOM 290 N LYS A 23 2.031 -2.117 7.569 1.00 0.00 N ATOM 291 CA LYS A 23 3.087 -3.068 7.240 1.00 0.00 C ATOM 292 C LYS A 23 2.936 -3.575 5.809 1.00 0.00 C ATOM 293 O LYS A 23 1.822 -3.783 5.327 1.00 0.00 O ATOM 294 CB LYS A 23 3.062 -4.247 8.215 1.00 0.00 C ATOM 295 CG LYS A 23 4.047 -5.348 7.864 1.00 0.00 C ATOM 296 CD LYS A 23 3.545 -6.710 8.313 1.00 0.00 C ATOM 297 CE LYS A 23 4.694 -7.676 8.556 1.00 0.00 C ATOM 298 NZ LYS A 23 5.168 -7.631 9.967 1.00 0.00 N ATOM 0 H LYS A 23 1.096 -2.411 7.287 1.00 0.00 H new ATOM 0 HA LYS A 23 4.044 -2.554 7.326 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.280 -3.882 9.219 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.056 -4.666 8.240 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.214 -5.358 6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.008 -5.141 8.334 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.961 -6.600 9.227 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.877 -7.121 7.556 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.374 -8.689 8.313 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.520 -7.433 7.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.951 -8.304 10.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.497 -6.670 10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.387 -7.888 10.604 1.00 0.00 H new ATOM 312 N CYS A 24 4.064 -3.774 5.135 1.00 0.00 N ATOM 313 CA CYS A 24 4.058 -4.258 3.760 1.00 0.00 C ATOM 314 C CYS A 24 3.580 -5.706 3.695 1.00 0.00 C ATOM 315 O CYS A 24 4.062 -6.564 4.434 1.00 0.00 O ATOM 316 CB CYS A 24 5.456 -4.144 3.150 1.00 0.00 C ATOM 317 SG CYS A 24 5.547 -4.638 1.399 1.00 0.00 S ATOM 0 H CYS A 24 4.994 -3.607 5.519 1.00 0.00 H new ATOM 0 HA CYS A 24 3.367 -3.639 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.799 -3.113 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.144 -4.762 3.727 1.00 0.00 H new ATOM 0 HG CYS A 24 6.482 -3.958 0.804 1.00 0.00 H new ATOM 322 N ASP A 25 2.629 -5.970 2.805 1.00 0.00 N ATOM 323 CA ASP A 25 2.086 -7.313 2.642 1.00 0.00 C ATOM 324 C ASP A 25 2.897 -8.107 1.622 1.00 0.00 C ATOM 325 O ASP A 25 2.428 -9.111 1.087 1.00 0.00 O ATOM 326 CB ASP A 25 0.622 -7.245 2.206 1.00 0.00 C ATOM 327 CG ASP A 25 -0.181 -8.438 2.687 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.441 -8.526 3.906 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.551 -9.282 1.845 1.00 0.00 O ATOM 0 H ASP A 25 2.219 -5.271 2.186 1.00 0.00 H new ATOM 0 HA ASP A 25 2.147 -7.822 3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.173 -6.329 2.591 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.572 -7.191 1.118 1.00 0.00 H new ATOM 334 N ASN A 26 4.116 -7.649 1.357 1.00 0.00 N ATOM 335 CA ASN A 26 4.992 -8.315 0.400 1.00 0.00 C ATOM 336 C ASN A 26 6.255 -8.829 1.084 1.00 0.00 C ATOM 337 O ASN A 26 6.460 -10.037 1.207 1.00 0.00 O ATOM 338 CB ASN A 26 5.366 -7.357 -0.733 1.00 0.00 C ATOM 339 CG ASN A 26 6.199 -8.029 -1.807 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.472 -8.261 -1.510 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.703 -8.337 -2.891 1.00 0.00 N flip ATOM 0 H ASN A 26 4.520 -6.819 1.792 1.00 0.00 H new ATOM 0 HA ASN A 26 4.453 -9.167 -0.016 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.457 -6.955 -1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.920 -6.512 -0.323 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.720 -8.140 -3.076 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.276 -8.790 -3.604 1.00 0.00 H new ATOM 348 N CYS A 27 7.099 -7.904 1.529 1.00 0.00 N ATOM 349 CA CYS A 27 8.342 -8.262 2.201 1.00 0.00 C ATOM 350 C CYS A 27 8.136 -8.357 3.710 1.00 0.00 C ATOM 351 O CYS A 27 8.816 -9.121 4.393 1.00 0.00 O ATOM 352 CB CYS A 27 9.430 -7.234 1.887 1.00 0.00 C ATOM 353 SG CYS A 27 8.998 -5.527 2.355 1.00 0.00 S ATOM 0 H CYS A 27 6.944 -6.900 1.436 1.00 0.00 H new ATOM 0 HA CYS A 27 8.657 -9.238 1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.346 -7.520 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.645 -7.263 0.819 1.00 0.00 H new ATOM 0 HG CYS A 27 7.798 -5.253 1.936 1.00 0.00 H new ATOM 358 N GLY A 28 7.192 -7.574 4.224 1.00 0.00 N ATOM 359 CA GLY A 28 6.913 -7.584 5.648 1.00 0.00 C ATOM 360 C GLY A 28 7.659 -6.495 6.393 1.00 0.00 C ATOM 361 O GLY A 28 8.005 -6.660 7.563 1.00 0.00 O ATOM 0 H GLY A 28 6.615 -6.933 3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.842 -7.460 5.806 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.186 -8.555 6.062 1.00 0.00 H new ATOM 365 N ILE A 29 7.909 -5.381 5.714 1.00 0.00 N ATOM 366 CA ILE A 29 8.619 -4.261 6.319 1.00 0.00 C ATOM 367 C ILE A 29 7.663 -3.352 7.084 1.00 0.00 C ATOM 368 O ILE A 29 6.705 -2.827 6.518 1.00 0.00 O ATOM 369 CB ILE A 29 9.364 -3.428 5.260 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.120 -2.275 5.924 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.388 -2.899 4.220 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.344 -1.832 5.155 1.00 0.00 C ATOM 0 H ILE A 29 7.630 -5.230 4.744 1.00 0.00 H new ATOM 0 HA ILE A 29 9.345 -4.686 7.012 1.00 0.00 H new ATOM 0 HB ILE A 29 10.088 -4.070 4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.445 -1.426 6.037 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.421 -2.579 6.927 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.930 -2.312 3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.891 -3.736 3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.643 -2.270 4.707 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.829 -1.012 5.684 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.039 -2.667 5.064 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.048 -1.497 4.161 1.00 0.00 H new ATOM 384 N GLU A 30 7.932 -3.171 8.374 1.00 0.00 N ATOM 385 CA GLU A 30 7.095 -2.325 9.216 1.00 0.00 C ATOM 386 C GLU A 30 7.904 -1.731 10.365 1.00 0.00 C ATOM 387 O GLU A 30 8.672 -2.419 11.037 1.00 0.00 O ATOM 388 CB GLU A 30 5.915 -3.126 9.770 1.00 0.00 C ATOM 389 CG GLU A 30 5.223 -2.456 10.946 1.00 0.00 C ATOM 390 CD GLU A 30 4.343 -3.413 11.727 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.895 -4.255 12.467 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.105 -3.320 11.598 1.00 0.00 O ATOM 0 H GLU A 30 8.722 -3.598 8.857 1.00 0.00 H new ATOM 0 HA GLU A 30 6.714 -1.509 8.602 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.188 -3.284 8.973 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.268 -4.110 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.975 -2.033 11.613 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.617 -1.626 10.582 1.00 0.00 H new ATOM 399 N PRO A 31 7.730 -0.421 10.596 1.00 0.00 N ATOM 400 CA PRO A 31 6.819 0.408 9.802 1.00 0.00 C ATOM 401 C PRO A 31 7.324 0.627 8.380 1.00 0.00 C ATOM 402 O PRO A 31 8.500 0.404 8.088 1.00 0.00 O ATOM 403 CB PRO A 31 6.787 1.734 10.567 1.00 0.00 C ATOM 404 CG PRO A 31 8.082 1.777 11.303 1.00 0.00 C ATOM 405 CD PRO A 31 8.409 0.351 11.650 1.00 0.00 C ATOM 0 HA PRO A 31 5.840 -0.058 9.688 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.689 2.581 9.888 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.940 1.776 11.252 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.866 2.218 10.688 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.000 2.388 12.202 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.484 0.174 11.648 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.043 0.085 12.642 1.00 0.00 H new ATOM 413 N ILE A 32 6.430 1.064 7.499 1.00 0.00 N ATOM 414 CA ILE A 32 6.787 1.313 6.108 1.00 0.00 C ATOM 415 C ILE A 32 7.435 2.684 5.945 1.00 0.00 C ATOM 416 O ILE A 32 6.869 3.700 6.345 1.00 0.00 O ATOM 417 CB ILE A 32 5.556 1.227 5.187 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.931 -0.167 5.265 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.943 1.561 3.754 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.564 -0.253 4.621 1.00 0.00 C ATOM 0 H ILE A 32 5.453 1.253 7.724 1.00 0.00 H new ATOM 0 HA ILE A 32 7.500 0.540 5.821 1.00 0.00 H new ATOM 0 HB ILE A 32 4.817 1.955 5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.597 -0.882 4.782 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.850 -0.462 6.311 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.063 1.496 3.115 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.348 2.572 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.697 0.854 3.407 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.181 -1.269 4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.883 0.438 5.119 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.641 0.011 3.566 1.00 0.00 H new ATOM 432 N GLN A 33 8.625 2.703 5.352 1.00 0.00 N ATOM 433 CA GLN A 33 9.350 3.949 5.135 1.00 0.00 C ATOM 434 C GLN A 33 9.247 4.391 3.679 1.00 0.00 C ATOM 435 O GLN A 33 9.678 3.681 2.772 1.00 0.00 O ATOM 436 CB GLN A 33 10.819 3.785 5.528 1.00 0.00 C ATOM 437 CG GLN A 33 11.041 3.695 7.029 1.00 0.00 C ATOM 438 CD GLN A 33 10.461 2.429 7.629 1.00 0.00 C ATOM 439 OE1 GLN A 33 9.622 2.483 8.529 1.00 0.00 O ATOM 440 NE2 GLN A 33 10.905 1.280 7.133 1.00 0.00 N ATOM 0 H GLN A 33 9.107 1.870 5.014 1.00 0.00 H new ATOM 0 HA GLN A 33 8.898 4.717 5.762 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.214 2.886 5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.388 4.628 5.135 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.110 3.735 7.238 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.590 4.562 7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.601 1.281 6.387 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.550 0.396 7.498 1.00 0.00 H new ATOM 449 N GLY A 34 8.672 5.571 3.462 1.00 0.00 N ATOM 450 CA GLY A 34 8.522 6.087 2.114 1.00 0.00 C ATOM 451 C GLY A 34 7.069 6.247 1.713 1.00 0.00 C ATOM 452 O GLY A 34 6.298 6.919 2.399 1.00 0.00 O ATOM 0 H GLY A 34 8.308 6.178 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.025 7.051 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.017 5.414 1.414 1.00 0.00 H new ATOM 456 N VAL A 35 6.694 5.631 0.596 1.00 0.00 N ATOM 457 CA VAL A 35 5.324 5.709 0.104 1.00 0.00 C ATOM 458 C VAL A 35 4.596 4.382 0.291 1.00 0.00 C ATOM 459 O VAL A 35 5.042 3.344 -0.197 1.00 0.00 O ATOM 460 CB VAL A 35 5.285 6.097 -1.386 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.870 5.976 -1.933 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.822 7.506 -1.583 1.00 0.00 C ATOM 0 H VAL A 35 7.320 5.073 0.015 1.00 0.00 H new ATOM 0 HA VAL A 35 4.822 6.481 0.687 1.00 0.00 H new ATOM 0 HB VAL A 35 5.923 5.408 -1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.862 6.254 -2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.526 4.947 -1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.207 6.640 -1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.787 7.764 -2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.212 8.210 -1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.853 7.555 -1.231 1.00 0.00 H new ATOM 472 N ARG A 36 3.473 4.425 1.001 1.00 0.00 N ATOM 473 CA ARG A 36 2.683 3.226 1.254 1.00 0.00 C ATOM 474 C ARG A 36 1.634 3.026 0.164 1.00 0.00 C ATOM 475 O ARG A 36 0.680 3.797 0.059 1.00 0.00 O ATOM 476 CB ARG A 36 2.003 3.316 2.621 1.00 0.00 C ATOM 477 CG ARG A 36 0.952 2.242 2.851 1.00 0.00 C ATOM 478 CD ARG A 36 0.529 2.180 4.310 1.00 0.00 C ATOM 479 NE ARG A 36 -0.601 3.061 4.590 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.478 4.361 4.833 1.00 0.00 C ATOM 481 NH1 ARG A 36 0.720 4.928 4.829 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.555 5.096 5.079 1.00 0.00 N ATOM 0 H ARG A 36 3.090 5.277 1.411 1.00 0.00 H new ATOM 0 HA ARG A 36 3.357 2.369 1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.762 3.243 3.400 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.537 4.296 2.721 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.081 2.444 2.227 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.347 1.273 2.544 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.262 1.155 4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.371 2.458 4.944 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.537 2.656 4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.550 4.366 4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.812 5.926 5.016 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.478 4.663 5.082 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.459 6.094 5.266 1.00 0.00 H new ATOM 496 N TRP A 37 1.819 1.988 -0.644 1.00 0.00 N ATOM 497 CA TRP A 37 0.888 1.688 -1.726 1.00 0.00 C ATOM 498 C TRP A 37 -0.332 0.938 -1.203 1.00 0.00 C ATOM 499 O TRP A 37 -0.302 -0.284 -1.046 1.00 0.00 O ATOM 500 CB TRP A 37 1.584 0.862 -2.810 1.00 0.00 C ATOM 501 CG TRP A 37 2.555 1.656 -3.630 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.876 1.868 -3.359 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.279 2.346 -4.854 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.439 2.647 -4.340 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.480 2.953 -5.270 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.135 2.508 -5.641 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.567 3.710 -6.435 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.223 3.259 -6.797 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.432 3.852 -7.186 1.00 0.00 C ATOM 0 H TRP A 37 2.604 1.341 -0.571 1.00 0.00 H new ATOM 0 HA TRP A 37 0.553 2.632 -2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.110 0.030 -2.341 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.830 0.431 -3.469 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.402 1.480 -2.499 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.413 2.949 -4.371 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.199 2.054 -5.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.497 4.169 -6.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.345 3.392 -7.412 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.468 4.432 -8.096 1.00 0.00 H new ATOM 520 N HIS A 38 -1.405 1.675 -0.935 1.00 0.00 N ATOM 521 CA HIS A 38 -2.636 1.078 -0.429 1.00 0.00 C ATOM 522 C HIS A 38 -3.551 0.665 -1.578 1.00 0.00 C ATOM 523 O HIS A 38 -3.977 1.500 -2.377 1.00 0.00 O ATOM 524 CB HIS A 38 -3.364 2.060 0.490 1.00 0.00 C ATOM 525 CG HIS A 38 -4.850 1.880 0.501 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.479 0.850 1.168 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.835 2.608 -0.077 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.785 0.950 0.999 1.00 0.00 C ATOM 529 NE2 HIS A 38 -7.027 2.009 0.247 1.00 0.00 N ATOM 0 H HIS A 38 -1.447 2.686 -1.060 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.371 0.187 0.141 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.985 1.944 1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.132 3.078 0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.707 3.495 -0.680 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.528 0.280 1.406 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.950 2.330 -0.045 1.00 0.00 H new ATOM 537 N CYS A 39 -3.848 -0.627 -1.656 1.00 0.00 N ATOM 538 CA CYS A 39 -4.711 -1.152 -2.708 1.00 0.00 C ATOM 539 C CYS A 39 -6.026 -0.381 -2.767 1.00 0.00 C ATOM 540 O CYS A 39 -6.517 0.107 -1.750 1.00 0.00 O ATOM 541 CB CYS A 39 -4.988 -2.639 -2.474 1.00 0.00 C ATOM 542 SG CYS A 39 -5.871 -3.454 -3.843 1.00 0.00 S ATOM 0 H CYS A 39 -3.504 -1.331 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.196 -1.031 -3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.041 -3.153 -2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.573 -2.750 -1.561 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.533 -4.475 -3.386 1.00 0.00 H new ATOM 547 N GLN A 40 -6.591 -0.278 -3.966 1.00 0.00 N ATOM 548 CA GLN A 40 -7.850 0.434 -4.157 1.00 0.00 C ATOM 549 C GLN A 40 -9.000 -0.543 -4.377 1.00 0.00 C ATOM 550 O GLN A 40 -10.103 -0.344 -3.868 1.00 0.00 O ATOM 551 CB GLN A 40 -7.743 1.390 -5.347 1.00 0.00 C ATOM 552 CG GLN A 40 -6.445 2.182 -5.376 1.00 0.00 C ATOM 553 CD GLN A 40 -6.521 3.393 -6.284 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.607 3.823 -6.676 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.366 3.951 -6.625 1.00 0.00 N ATOM 0 H GLN A 40 -6.198 -0.678 -4.818 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.054 1.009 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.831 0.818 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.582 2.085 -5.321 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.199 2.506 -4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.635 1.533 -5.709 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.489 3.562 -6.277 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.355 4.769 -7.235 1.00 0.00 H new ATOM 564 N ASP A 41 -8.735 -1.599 -5.139 1.00 0.00 N ATOM 565 CA ASP A 41 -9.748 -2.608 -5.426 1.00 0.00 C ATOM 566 C ASP A 41 -10.235 -3.269 -4.140 1.00 0.00 C ATOM 567 O ASP A 41 -11.439 -3.379 -3.904 1.00 0.00 O ATOM 568 CB ASP A 41 -9.188 -3.667 -6.378 1.00 0.00 C ATOM 569 CG ASP A 41 -9.400 -3.305 -7.835 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.047 -2.171 -8.221 1.00 0.00 O ATOM 571 OD2 ASP A 41 -9.920 -4.154 -8.588 1.00 0.00 O ATOM 0 H ASP A 41 -7.828 -1.778 -5.569 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.594 -2.113 -5.903 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.122 -3.794 -6.189 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.664 -4.625 -6.172 1.00 0.00 H new ATOM 576 N CYS A 42 -9.293 -3.710 -3.313 1.00 0.00 N ATOM 577 CA CYS A 42 -9.626 -4.362 -2.052 1.00 0.00 C ATOM 578 C CYS A 42 -10.588 -3.505 -1.234 1.00 0.00 C ATOM 579 O CYS A 42 -10.619 -2.280 -1.350 1.00 0.00 O ATOM 580 CB CYS A 42 -8.355 -4.634 -1.244 1.00 0.00 C ATOM 581 SG CYS A 42 -7.404 -6.077 -1.819 1.00 0.00 S ATOM 0 H CYS A 42 -8.292 -3.628 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.115 -5.310 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.716 -3.752 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.627 -4.784 -0.199 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.473 -6.154 -3.115 1.00 0.00 H new ATOM 586 N PRO A 43 -11.392 -4.164 -0.386 1.00 0.00 N ATOM 587 CA PRO A 43 -12.369 -3.484 0.468 1.00 0.00 C ATOM 588 C PRO A 43 -11.705 -2.672 1.575 1.00 0.00 C ATOM 589 O PRO A 43 -10.510 -2.801 1.841 1.00 0.00 O ATOM 590 CB PRO A 43 -13.182 -4.636 1.065 1.00 0.00 C ATOM 591 CG PRO A 43 -12.262 -5.807 1.028 1.00 0.00 C ATOM 592 CD PRO A 43 -11.408 -5.624 -0.197 1.00 0.00 C ATOM 0 HA PRO A 43 -12.969 -2.766 -0.091 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.497 -4.412 2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.086 -4.824 0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.649 -5.850 1.928 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.821 -6.741 0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.404 -6.021 -0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.830 -6.137 -1.061 1.00 0.00 H new ATOM 600 N PRO A 44 -12.496 -1.814 2.237 1.00 0.00 N ATOM 601 CA PRO A 44 -12.006 -0.964 3.326 1.00 0.00 C ATOM 602 C PRO A 44 -11.664 -1.766 4.577 1.00 0.00 C ATOM 603 O PRO A 44 -11.253 -1.204 5.592 1.00 0.00 O ATOM 604 CB PRO A 44 -13.182 -0.024 3.599 1.00 0.00 C ATOM 605 CG PRO A 44 -14.384 -0.776 3.140 1.00 0.00 C ATOM 606 CD PRO A 44 -13.930 -1.608 1.972 1.00 0.00 C ATOM 0 HA PRO A 44 -11.084 -0.448 3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.252 0.225 4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.072 0.915 3.057 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.779 -1.405 3.938 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.183 -0.094 2.847 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.469 -2.554 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.094 -1.094 1.025 1.00 0.00 H new ATOM 614 N GLU A 45 -11.835 -3.082 4.497 1.00 0.00 N ATOM 615 CA GLU A 45 -11.544 -3.960 5.624 1.00 0.00 C ATOM 616 C GLU A 45 -10.360 -4.871 5.312 1.00 0.00 C ATOM 617 O GLU A 45 -9.629 -5.286 6.211 1.00 0.00 O ATOM 618 CB GLU A 45 -12.772 -4.802 5.973 1.00 0.00 C ATOM 619 CG GLU A 45 -13.101 -5.861 4.934 1.00 0.00 C ATOM 620 CD GLU A 45 -14.568 -6.244 4.934 1.00 0.00 C ATOM 621 OE1 GLU A 45 -15.107 -6.526 6.024 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.176 -6.262 3.843 1.00 0.00 O ATOM 0 H GLU A 45 -12.173 -3.563 3.664 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.285 -3.337 6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.607 -5.288 6.935 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.632 -4.143 6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.826 -5.493 3.946 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.498 -6.749 5.123 1.00 0.00 H new ATOM 629 N MET A 46 -10.180 -5.180 4.032 1.00 0.00 N ATOM 630 CA MET A 46 -9.085 -6.041 3.601 1.00 0.00 C ATOM 631 C MET A 46 -8.041 -5.247 2.823 1.00 0.00 C ATOM 632 O MET A 46 -7.377 -5.780 1.934 1.00 0.00 O ATOM 633 CB MET A 46 -9.619 -7.187 2.739 1.00 0.00 C ATOM 634 CG MET A 46 -8.612 -8.306 2.524 1.00 0.00 C ATOM 635 SD MET A 46 -8.711 -9.582 3.794 1.00 0.00 S ATOM 636 CE MET A 46 -7.789 -10.906 3.015 1.00 0.00 C ATOM 0 H MET A 46 -10.778 -4.847 3.276 1.00 0.00 H new ATOM 0 HA MET A 46 -8.610 -6.455 4.490 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.512 -7.598 3.209 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.922 -6.791 1.770 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.780 -8.758 1.546 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.606 -7.887 2.513 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.761 -11.770 3.679 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.273 -11.184 2.079 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.772 -10.571 2.812 1.00 0.00 H new ATOM 646 N SER A 47 -7.903 -3.969 3.162 1.00 0.00 N ATOM 647 CA SER A 47 -6.943 -3.100 2.492 1.00 0.00 C ATOM 648 C SER A 47 -5.521 -3.626 2.665 1.00 0.00 C ATOM 649 O SER A 47 -5.159 -4.133 3.728 1.00 0.00 O ATOM 650 CB SER A 47 -7.042 -1.675 3.041 1.00 0.00 C ATOM 651 OG SER A 47 -6.656 -1.626 4.403 1.00 0.00 O ATOM 0 H SER A 47 -8.444 -3.513 3.897 1.00 0.00 H new ATOM 0 HA SER A 47 -7.181 -3.089 1.428 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.406 -1.011 2.455 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.064 -1.312 2.936 1.00 0.00 H new ATOM 0 HG SER A 47 -6.726 -0.705 4.730 1.00 0.00 H new ATOM 657 N LEU A 48 -4.719 -3.501 1.613 1.00 0.00 N ATOM 658 CA LEU A 48 -3.336 -3.963 1.647 1.00 0.00 C ATOM 659 C LEU A 48 -2.367 -2.786 1.590 1.00 0.00 C ATOM 660 O LEU A 48 -2.753 -1.668 1.250 1.00 0.00 O ATOM 661 CB LEU A 48 -3.067 -4.916 0.481 1.00 0.00 C ATOM 662 CG LEU A 48 -3.598 -6.341 0.643 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.228 -7.189 -0.564 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.062 -6.968 1.922 1.00 0.00 C ATOM 0 H LEU A 48 -5.003 -3.084 0.727 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.179 -4.494 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.504 -4.487 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.990 -4.967 0.320 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.685 -6.297 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.614 -8.200 -0.431 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.661 -6.751 -1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.143 -7.225 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.450 -7.982 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.973 -6.999 1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.378 -6.373 2.779 1.00 0.00 H new ATOM 676 N ASP A 49 -1.108 -3.047 1.923 1.00 0.00 N ATOM 677 CA ASP A 49 -0.082 -2.010 1.907 1.00 0.00 C ATOM 678 C ASP A 49 1.231 -2.553 1.352 1.00 0.00 C ATOM 679 O ASP A 49 1.702 -3.612 1.766 1.00 0.00 O ATOM 680 CB ASP A 49 0.136 -1.456 3.316 1.00 0.00 C ATOM 681 CG ASP A 49 -1.166 -1.249 4.065 1.00 0.00 C ATOM 682 OD1 ASP A 49 -1.812 -0.202 3.852 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.539 -2.134 4.864 1.00 0.00 O ATOM 0 H ASP A 49 -0.773 -3.967 2.207 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.425 -1.205 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.770 -2.141 3.878 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.670 -0.508 3.252 1.00 0.00 H new ATOM 688 N PHE A 50 1.817 -1.821 0.410 1.00 0.00 N ATOM 689 CA PHE A 50 3.074 -2.229 -0.204 1.00 0.00 C ATOM 690 C PHE A 50 4.065 -1.070 -0.239 1.00 0.00 C ATOM 691 O PHE A 50 3.743 0.024 -0.705 1.00 0.00 O ATOM 692 CB PHE A 50 2.829 -2.747 -1.623 1.00 0.00 C ATOM 693 CG PHE A 50 1.813 -3.852 -1.690 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.159 -5.150 -1.353 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.512 -3.591 -2.090 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.226 -6.168 -1.415 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.425 -4.605 -2.154 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.068 -5.895 -1.815 1.00 0.00 C ATOM 0 H PHE A 50 1.441 -0.942 0.055 1.00 0.00 H new ATOM 0 HA PHE A 50 3.500 -3.030 0.400 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.497 -1.920 -2.251 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.771 -3.105 -2.039 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.169 -5.369 -1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.227 -2.583 -2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.508 -7.176 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.435 -4.389 -2.469 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.799 -6.689 -1.862 1.00 0.00 H new ATOM 708 N CYS A 51 5.273 -1.316 0.259 1.00 0.00 N ATOM 709 CA CYS A 51 6.312 -0.293 0.287 1.00 0.00 C ATOM 710 C CYS A 51 6.792 0.033 -1.124 1.00 0.00 C ATOM 711 O CYS A 51 6.825 -0.835 -1.996 1.00 0.00 O ATOM 712 CB CYS A 51 7.491 -0.759 1.144 1.00 0.00 C ATOM 713 SG CYS A 51 8.358 -2.219 0.486 1.00 0.00 S ATOM 0 H CYS A 51 5.556 -2.215 0.649 1.00 0.00 H new ATOM 0 HA CYS A 51 5.887 0.610 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.203 0.061 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.130 -0.986 2.147 1.00 0.00 H new ATOM 0 HG CYS A 51 8.390 -3.150 1.393 1.00 0.00 H new ATOM 718 N ASP A 52 7.163 1.290 -1.340 1.00 0.00 N ATOM 719 CA ASP A 52 7.643 1.732 -2.644 1.00 0.00 C ATOM 720 C ASP A 52 8.443 0.629 -3.331 1.00 0.00 C ATOM 721 O ASP A 52 8.419 0.502 -4.555 1.00 0.00 O ATOM 722 CB ASP A 52 8.504 2.987 -2.496 1.00 0.00 C ATOM 723 CG ASP A 52 9.543 3.110 -3.594 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.203 3.634 -4.675 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.695 2.681 -3.372 1.00 0.00 O ATOM 0 H ASP A 52 7.141 2.021 -0.629 1.00 0.00 H new ATOM 0 HA ASP A 52 6.776 1.967 -3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.862 3.868 -2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.004 2.969 -1.527 1.00 0.00 H new ATOM 730 N SER A 53 9.152 -0.164 -2.535 1.00 0.00 N ATOM 731 CA SER A 53 9.963 -1.253 -3.066 1.00 0.00 C ATOM 732 C SER A 53 9.081 -2.350 -3.657 1.00 0.00 C ATOM 733 O SER A 53 9.326 -2.831 -4.763 1.00 0.00 O ATOM 734 CB SER A 53 10.855 -1.836 -1.968 1.00 0.00 C ATOM 735 OG SER A 53 11.941 -2.558 -2.523 1.00 0.00 O ATOM 0 H SER A 53 9.181 -0.073 -1.520 1.00 0.00 H new ATOM 0 HA SER A 53 10.592 -0.850 -3.860 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.233 -1.032 -1.337 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.267 -2.493 -1.328 1.00 0.00 H new ATOM 0 HG SER A 53 12.497 -2.919 -1.801 1.00 0.00 H new ATOM 741 N CYS A 54 8.054 -2.740 -2.910 1.00 0.00 N ATOM 742 CA CYS A 54 7.134 -3.779 -3.356 1.00 0.00 C ATOM 743 C CYS A 54 5.910 -3.169 -4.032 1.00 0.00 C ATOM 744 O CYS A 54 4.845 -3.785 -4.084 1.00 0.00 O ATOM 745 CB CYS A 54 6.699 -4.647 -2.173 1.00 0.00 C ATOM 746 SG CYS A 54 8.080 -5.409 -1.262 1.00 0.00 S ATOM 0 H CYS A 54 7.838 -2.352 -1.992 1.00 0.00 H new ATOM 0 HA CYS A 54 7.655 -4.403 -4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.116 -4.037 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.040 -5.435 -2.537 1.00 0.00 H new ATOM 0 HG CYS A 54 8.189 -6.658 -1.604 1.00 0.00 H new ATOM 751 N SER A 55 6.069 -1.954 -4.547 1.00 0.00 N ATOM 752 CA SER A 55 4.976 -1.258 -5.217 1.00 0.00 C ATOM 753 C SER A 55 4.699 -1.872 -6.586 1.00 0.00 C ATOM 754 O SER A 55 3.549 -1.967 -7.014 1.00 0.00 O ATOM 755 CB SER A 55 5.307 0.228 -5.368 1.00 0.00 C ATOM 756 OG SER A 55 6.271 0.434 -6.386 1.00 0.00 O ATOM 0 H SER A 55 6.944 -1.431 -4.513 1.00 0.00 H new ATOM 0 HA SER A 55 4.081 -1.363 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.400 0.784 -5.604 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.683 0.618 -4.422 1.00 0.00 H new ATOM 0 HG SER A 55 7.161 0.514 -5.983 1.00 0.00 H new ATOM 762 N ASP A 56 5.762 -2.286 -7.267 1.00 0.00 N ATOM 763 CA ASP A 56 5.635 -2.891 -8.588 1.00 0.00 C ATOM 764 C ASP A 56 5.523 -4.409 -8.481 1.00 0.00 C ATOM 765 O ASP A 56 5.696 -5.125 -9.469 1.00 0.00 O ATOM 766 CB ASP A 56 6.832 -2.515 -9.462 1.00 0.00 C ATOM 767 CG ASP A 56 8.137 -2.523 -8.690 1.00 0.00 C ATOM 768 OD1 ASP A 56 8.703 -3.618 -8.489 1.00 0.00 O ATOM 769 OD2 ASP A 56 8.594 -1.432 -8.287 1.00 0.00 O ATOM 0 H ASP A 56 6.721 -2.214 -6.926 1.00 0.00 H new ATOM 0 HA ASP A 56 4.725 -2.509 -9.050 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.902 -3.213 -10.296 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.671 -1.524 -9.887 1.00 0.00 H new ATOM 774 N CYS A 57 5.234 -4.892 -7.279 1.00 0.00 N ATOM 775 CA CYS A 57 5.101 -6.326 -7.043 1.00 0.00 C ATOM 776 C CYS A 57 3.685 -6.799 -7.356 1.00 0.00 C ATOM 777 O CYS A 57 2.756 -5.996 -7.447 1.00 0.00 O ATOM 778 CB CYS A 57 5.455 -6.660 -5.593 1.00 0.00 C ATOM 779 SG CYS A 57 4.073 -6.491 -4.438 1.00 0.00 S ATOM 0 H CYS A 57 5.087 -4.313 -6.452 1.00 0.00 H new ATOM 0 HA CYS A 57 5.793 -6.845 -7.707 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.829 -7.683 -5.548 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.267 -6.009 -5.269 1.00 0.00 H new ATOM 0 HG CYS A 57 4.039 -5.276 -3.976 1.00 0.00 H new ATOM 785 N LEU A 58 3.528 -8.108 -7.520 1.00 0.00 N ATOM 786 CA LEU A 58 2.225 -8.689 -7.825 1.00 0.00 C ATOM 787 C LEU A 58 1.809 -9.687 -6.749 1.00 0.00 C ATOM 788 O LEU A 58 2.380 -10.773 -6.639 1.00 0.00 O ATOM 789 CB LEU A 58 2.259 -9.379 -9.190 1.00 0.00 C ATOM 790 CG LEU A 58 0.946 -9.379 -9.975 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.524 -7.956 -10.308 1.00 0.00 C ATOM 792 CD2 LEU A 58 1.084 -10.207 -11.244 1.00 0.00 C ATOM 0 H LEU A 58 4.286 -8.787 -7.447 1.00 0.00 H new ATOM 0 HA LEU A 58 1.492 -7.883 -7.850 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.023 -8.897 -9.799 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.572 -10.413 -9.045 1.00 0.00 H new ATOM 0 HG LEU A 58 0.172 -9.830 -9.353 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.412 -7.975 -10.866 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.385 -7.393 -9.385 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.297 -7.479 -10.911 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.141 -10.196 -11.790 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.870 -9.785 -11.870 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.340 -11.234 -10.982 1.00 0.00 H new ATOM 804 N HIS A 59 0.808 -9.313 -5.957 1.00 0.00 N ATOM 805 CA HIS A 59 0.313 -10.177 -4.891 1.00 0.00 C ATOM 806 C HIS A 59 -1.174 -10.467 -5.073 1.00 0.00 C ATOM 807 O HIS A 59 -1.981 -9.549 -5.213 1.00 0.00 O ATOM 808 CB HIS A 59 0.555 -9.529 -3.527 1.00 0.00 C ATOM 809 CG HIS A 59 0.480 -10.493 -2.384 1.00 0.00 C ATOM 810 ND1 HIS A 59 1.487 -11.387 -2.086 1.00 0.00 N ATOM 811 CD2 HIS A 59 -0.490 -10.700 -1.463 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.139 -12.103 -1.031 1.00 0.00 C ATOM 813 NE2 HIS A 59 -0.056 -11.705 -0.634 1.00 0.00 N ATOM 0 H HIS A 59 0.324 -8.418 -6.034 1.00 0.00 H new ATOM 0 HA HIS A 59 0.858 -11.120 -4.939 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.537 -9.055 -3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -0.180 -8.739 -3.374 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.430 -10.173 -1.393 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.731 -12.881 -0.572 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.573 -12.083 0.160 1.00 0.00 H new ATOM 821 N GLU A 60 -1.526 -11.749 -5.070 1.00 0.00 N ATOM 822 CA GLU A 60 -2.916 -12.158 -5.237 1.00 0.00 C ATOM 823 C GLU A 60 -3.369 -13.033 -4.072 1.00 0.00 C ATOM 824 O GLU A 60 -2.799 -14.095 -3.819 1.00 0.00 O ATOM 825 CB GLU A 60 -3.093 -12.914 -6.556 1.00 0.00 C ATOM 826 CG GLU A 60 -2.800 -12.071 -7.785 1.00 0.00 C ATOM 827 CD GLU A 60 -3.401 -12.654 -9.049 1.00 0.00 C ATOM 828 OE1 GLU A 60 -2.997 -13.771 -9.436 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.273 -11.994 -9.652 1.00 0.00 O ATOM 0 H GLU A 60 -0.869 -12.521 -4.954 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.533 -11.260 -5.256 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.436 -13.784 -6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.115 -13.287 -6.617 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.190 -11.065 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.721 -11.979 -7.909 1.00 0.00 H new ATOM 836 N THR A 61 -4.398 -12.579 -3.364 1.00 0.00 N ATOM 837 CA THR A 61 -4.927 -13.318 -2.224 1.00 0.00 C ATOM 838 C THR A 61 -6.415 -13.604 -2.397 1.00 0.00 C ATOM 839 O THR A 61 -6.999 -13.295 -3.436 1.00 0.00 O ATOM 840 CB THR A 61 -4.714 -12.548 -0.907 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.807 -11.651 -0.681 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.409 -11.766 -0.943 1.00 0.00 C ATOM 0 H THR A 61 -4.882 -11.703 -3.560 1.00 0.00 H new ATOM 0 HA THR A 61 -4.381 -14.260 -2.178 1.00 0.00 H new ATOM 0 HB THR A 61 -4.664 -13.271 -0.093 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.664 -11.167 0.159 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.280 -11.230 -0.003 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.576 -12.454 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.435 -11.052 -1.767 1.00 0.00 H new ATOM 850 N ASP A 62 -7.021 -14.195 -1.374 1.00 0.00 N ATOM 851 CA ASP A 62 -8.442 -14.521 -1.412 1.00 0.00 C ATOM 852 C ASP A 62 -9.245 -13.380 -2.027 1.00 0.00 C ATOM 853 O ASP A 62 -10.154 -13.608 -2.826 1.00 0.00 O ATOM 854 CB ASP A 62 -8.956 -14.822 -0.003 1.00 0.00 C ATOM 855 CG ASP A 62 -8.368 -16.097 0.568 1.00 0.00 C ATOM 856 OD1 ASP A 62 -8.969 -17.173 0.362 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.306 -16.020 1.220 1.00 0.00 O ATOM 0 H ASP A 62 -6.551 -14.458 -0.508 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.570 -15.407 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.714 -13.987 0.655 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -10.043 -14.905 -0.026 1.00 0.00 H new ATOM 862 N ILE A 63 -8.905 -12.152 -1.649 1.00 0.00 N ATOM 863 CA ILE A 63 -9.594 -10.976 -2.164 1.00 0.00 C ATOM 864 C ILE A 63 -8.700 -10.187 -3.114 1.00 0.00 C ATOM 865 O ILE A 63 -9.094 -9.875 -4.239 1.00 0.00 O ATOM 866 CB ILE A 63 -10.055 -10.050 -1.023 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.968 -10.809 -0.058 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.769 -8.830 -1.587 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.692 -9.912 0.921 1.00 0.00 C ATOM 0 H ILE A 63 -8.156 -11.946 -0.988 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.469 -11.335 -2.706 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.177 -9.711 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.702 -11.373 -0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.373 -11.534 0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.089 -8.185 -0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.090 -8.280 -2.238 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.640 -9.150 -2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -12.321 -10.518 1.573 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.964 -9.367 1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -12.314 -9.203 0.374 1.00 0.00 H new ATOM 881 N HIS A 64 -7.494 -9.868 -2.656 1.00 0.00 N ATOM 882 CA HIS A 64 -6.542 -9.117 -3.467 1.00 0.00 C ATOM 883 C HIS A 64 -6.188 -9.883 -4.738 1.00 0.00 C ATOM 884 O HIS A 64 -6.221 -11.113 -4.764 1.00 0.00 O ATOM 885 CB HIS A 64 -5.275 -8.825 -2.663 1.00 0.00 C ATOM 886 CG HIS A 64 -4.325 -7.899 -3.359 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.978 -7.945 -3.488 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.733 -6.763 -4.024 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.601 -6.848 -4.223 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.679 -6.151 -4.534 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.153 -10.118 -1.728 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.008 -8.174 -3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.555 -8.391 -1.703 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.764 -9.764 -2.451 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.358 -8.661 -3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.755 -6.426 -4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.588 -6.596 -4.501 1.00 0.00 H new ATOM 898 N LYS A 65 -5.849 -9.147 -5.791 1.00 0.00 N ATOM 899 CA LYS A 65 -5.488 -9.756 -7.066 1.00 0.00 C ATOM 900 C LYS A 65 -4.505 -8.875 -7.831 1.00 0.00 C ATOM 901 O LYS A 65 -4.160 -7.782 -7.383 1.00 0.00 O ATOM 902 CB LYS A 65 -6.739 -9.996 -7.913 1.00 0.00 C ATOM 903 CG LYS A 65 -7.701 -11.002 -7.304 1.00 0.00 C ATOM 904 CD LYS A 65 -7.161 -12.419 -7.401 1.00 0.00 C ATOM 905 CE LYS A 65 -8.015 -13.396 -6.606 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.954 -14.772 -7.172 1.00 0.00 N ATOM 0 H LYS A 65 -5.817 -8.128 -5.787 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.008 -10.712 -6.860 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.259 -9.049 -8.055 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.438 -10.346 -8.900 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.879 -10.750 -6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.662 -10.942 -7.814 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.131 -12.727 -8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.136 -12.445 -7.031 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.677 -13.414 -5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.049 -13.052 -6.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.548 -15.408 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.300 -14.760 -8.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.971 -15.111 -7.156 1.00 0.00 H new ATOM 920 N GLU A 66 -4.060 -9.357 -8.987 1.00 0.00 N ATOM 921 CA GLU A 66 -3.118 -8.611 -9.813 1.00 0.00 C ATOM 922 C GLU A 66 -3.801 -7.418 -10.476 1.00 0.00 C ATOM 923 O GLU A 66 -3.241 -6.324 -10.537 1.00 0.00 O ATOM 924 CB GLU A 66 -2.510 -9.523 -10.881 1.00 0.00 C ATOM 925 CG GLU A 66 -3.505 -9.967 -11.941 1.00 0.00 C ATOM 926 CD GLU A 66 -3.086 -11.249 -12.633 1.00 0.00 C ATOM 927 OE1 GLU A 66 -1.872 -11.429 -12.862 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.972 -12.071 -12.946 1.00 0.00 O ATOM 0 H GLU A 66 -4.336 -10.260 -9.373 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.323 -8.239 -9.167 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.685 -9.001 -11.365 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.090 -10.405 -10.397 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.482 -10.110 -11.480 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -3.616 -9.177 -12.684 1.00 0.00 H new ATOM 935 N ASP A 67 -5.015 -7.639 -10.970 1.00 0.00 N ATOM 936 CA ASP A 67 -5.775 -6.583 -11.628 1.00 0.00 C ATOM 937 C ASP A 67 -5.999 -5.406 -10.684 1.00 0.00 C ATOM 938 O ASP A 67 -6.052 -4.253 -11.114 1.00 0.00 O ATOM 939 CB ASP A 67 -7.120 -7.123 -12.118 1.00 0.00 C ATOM 940 CG ASP A 67 -7.010 -7.820 -13.459 1.00 0.00 C ATOM 941 OD1 ASP A 67 -6.391 -7.245 -14.379 1.00 0.00 O ATOM 942 OD2 ASP A 67 -7.542 -8.943 -13.589 1.00 0.00 O ATOM 0 H ASP A 67 -5.493 -8.539 -10.927 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.198 -6.234 -12.485 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.518 -7.820 -11.381 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.831 -6.301 -12.196 1.00 0.00 H new ATOM 947 N HIS A 68 -6.133 -5.704 -9.395 1.00 0.00 N ATOM 948 CA HIS A 68 -6.352 -4.670 -8.390 1.00 0.00 C ATOM 949 C HIS A 68 -5.365 -3.521 -8.569 1.00 0.00 C ATOM 950 O HIS A 68 -4.257 -3.714 -9.069 1.00 0.00 O ATOM 951 CB HIS A 68 -6.219 -5.259 -6.985 1.00 0.00 C ATOM 952 CG HIS A 68 -7.416 -6.045 -6.549 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.947 -5.966 -5.279 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.189 -6.929 -7.223 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.993 -6.768 -5.190 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.161 -7.364 -6.357 1.00 0.00 N ATOM 0 H HIS A 68 -6.094 -6.653 -9.022 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.362 -4.281 -8.518 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.340 -5.903 -6.952 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.048 -4.449 -6.275 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.064 -7.235 -8.251 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.606 -6.912 -4.313 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.894 -8.038 -6.578 1.00 0.00 H new ATOM 964 N GLN A 69 -5.775 -2.325 -8.157 1.00 0.00 N ATOM 965 CA GLN A 69 -4.926 -1.145 -8.273 1.00 0.00 C ATOM 966 C GLN A 69 -4.293 -0.796 -6.931 1.00 0.00 C ATOM 967 O GLN A 69 -4.703 -1.306 -5.887 1.00 0.00 O ATOM 968 CB GLN A 69 -5.738 0.043 -8.792 1.00 0.00 C ATOM 969 CG GLN A 69 -5.924 0.040 -10.301 1.00 0.00 C ATOM 970 CD GLN A 69 -7.184 0.763 -10.735 1.00 0.00 C ATOM 971 OE1 GLN A 69 -7.707 1.611 -10.011 1.00 0.00 O ATOM 972 NE2 GLN A 69 -7.678 0.431 -11.922 1.00 0.00 N ATOM 0 H GLN A 69 -6.689 -2.148 -7.740 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.129 -1.369 -8.982 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.717 0.040 -8.314 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.242 0.968 -8.497 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.060 0.510 -10.771 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -5.960 -0.990 -10.657 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -7.211 -0.277 -12.489 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -8.524 0.884 -12.267 1.00 0.00 H new ATOM 981 N LEU A 70 -3.291 0.076 -6.964 1.00 0.00 N ATOM 982 CA LEU A 70 -2.599 0.494 -5.749 1.00 0.00 C ATOM 983 C LEU A 70 -2.514 2.014 -5.667 1.00 0.00 C ATOM 984 O LEU A 70 -2.308 2.689 -6.675 1.00 0.00 O ATOM 985 CB LEU A 70 -1.195 -0.110 -5.705 1.00 0.00 C ATOM 986 CG LEU A 70 -1.118 -1.636 -5.761 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.331 -2.099 -5.762 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.875 -2.252 -4.594 1.00 0.00 C ATOM 0 H LEU A 70 -2.939 0.507 -7.819 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.170 0.134 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.621 0.293 -6.540 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.706 0.225 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.585 -1.969 -6.688 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.365 -3.188 -5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.844 -1.688 -6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.824 -1.754 -4.853 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.809 -3.339 -4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.438 -1.910 -3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.921 -1.949 -4.638 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.672 2.546 -4.459 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.612 3.987 -4.246 1.00 0.00 C ATOM 1002 C GLU A 71 -1.327 4.377 -3.521 1.00 0.00 C ATOM 1003 O GLU A 71 -1.106 4.022 -2.363 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.826 4.458 -3.443 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.841 5.955 -3.182 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.236 6.487 -2.917 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.681 6.430 -1.752 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.882 6.961 -3.875 1.00 0.00 O ATOM 0 H GLU A 71 -2.842 2.001 -3.614 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.620 4.473 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.734 4.182 -3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.846 3.931 -2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.203 6.177 -2.327 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.415 6.474 -4.041 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.458 5.124 -4.217 1.00 0.00 N ATOM 1016 CA PRO A 72 0.820 5.579 -3.660 1.00 0.00 C ATOM 1017 C PRO A 72 0.636 6.631 -2.572 1.00 0.00 C ATOM 1018 O PRO A 72 0.386 7.801 -2.863 1.00 0.00 O ATOM 1019 CB PRO A 72 1.540 6.180 -4.870 1.00 0.00 C ATOM 1020 CG PRO A 72 0.447 6.587 -5.798 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.657 5.585 -5.602 1.00 0.00 C ATOM 0 HA PRO A 72 1.368 4.768 -3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.153 7.034 -4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.205 5.453 -5.336 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.102 7.597 -5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.793 6.589 -6.832 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.639 6.038 -5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.584 4.763 -6.314 1.00 0.00 H new ATOM 1029 N ILE A 73 0.763 6.207 -1.319 1.00 0.00 N ATOM 1030 CA ILE A 73 0.613 7.114 -0.188 1.00 0.00 C ATOM 1031 C ILE A 73 1.965 7.649 0.271 1.00 0.00 C ATOM 1032 O ILE A 73 2.696 6.978 0.999 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.082 6.422 1.000 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.420 5.826 0.559 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.284 7.407 2.142 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.013 4.862 1.564 1.00 0.00 C ATOM 0 H ILE A 73 0.969 5.242 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 73 -0.007 7.943 -0.529 1.00 0.00 H new ATOM 0 HB ILE A 73 0.556 5.612 1.354 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.128 6.635 0.382 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.283 5.309 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.776 6.903 2.974 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.683 7.788 2.469 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.904 8.236 1.802 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.960 4.479 1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.324 4.033 1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.182 5.379 2.508 1.00 0.00 H new ATOM 1048 N TYR A 74 2.291 8.863 -0.159 1.00 0.00 N ATOM 1049 CA TYR A 74 3.556 9.490 0.206 1.00 0.00 C ATOM 1050 C TYR A 74 3.594 9.811 1.697 1.00 0.00 C ATOM 1051 O TYR A 74 4.504 9.389 2.411 1.00 0.00 O ATOM 1052 CB TYR A 74 3.771 10.767 -0.608 1.00 0.00 C ATOM 1053 CG TYR A 74 4.146 10.510 -2.049 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.378 9.673 -2.849 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.269 11.104 -2.612 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.718 9.434 -4.167 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.616 10.873 -3.929 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.837 10.037 -4.702 1.00 0.00 C ATOM 1059 OH TYR A 74 5.180 9.803 -6.014 1.00 0.00 O ATOM 0 H TYR A 74 1.696 9.433 -0.761 1.00 0.00 H new ATOM 0 HA TYR A 74 4.358 8.787 -0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.859 11.364 -0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.555 11.360 -0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.500 9.201 -2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.882 11.758 -2.009 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.111 8.779 -4.774 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.492 11.344 -4.351 1.00 0.00 H new ATOM 0 HH TYR A 74 5.993 10.304 -6.234 1.00 0.00 H new ATOM 1069 N ARG A 75 2.598 10.560 2.160 1.00 0.00 N ATOM 1070 CA ARG A 75 2.517 10.939 3.565 1.00 0.00 C ATOM 1071 C ARG A 75 1.322 10.272 4.240 1.00 0.00 C ATOM 1072 O ARG A 75 0.398 9.808 3.572 1.00 0.00 O ATOM 1073 CB ARG A 75 2.409 12.459 3.700 1.00 0.00 C ATOM 1074 CG ARG A 75 3.721 13.187 3.454 1.00 0.00 C ATOM 1075 CD ARG A 75 3.510 14.688 3.333 1.00 0.00 C ATOM 1076 NE ARG A 75 3.487 15.344 4.638 1.00 0.00 N ATOM 1077 CZ ARG A 75 2.997 16.562 4.839 1.00 0.00 C ATOM 1078 NH1 ARG A 75 2.492 17.253 3.826 1.00 0.00 N ATOM 1079 NH2 ARG A 75 3.011 17.092 6.056 1.00 0.00 N ATOM 0 H ARG A 75 1.836 10.916 1.582 1.00 0.00 H new ATOM 0 HA ARG A 75 3.428 10.601 4.059 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.662 12.826 2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.050 12.702 4.700 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.412 12.980 4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.183 12.809 2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.306 15.118 2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 75 2.572 14.882 2.813 1.00 0.00 H new ATOM 0 HE ARG A 75 3.868 14.839 5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 75 2.479 16.849 2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 75 2.116 18.188 3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 75 3.398 16.564 6.838 1.00 0.00 H new ATOM 0 HH22 ARG A 75 2.634 18.027 6.209 1.00 0.00 H new