USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 Single : A 16 TYR OH : rot 70:sc= -0.257 USER MOD Single : A 19 GLN : amide:sc= -7.45! C(o=-7.4!,f=-12!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.319 USER MOD Single : A 32 ASN : amide:sc= -0.977 K(o=-0.98,f=-3!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000279) USER MOD Single : A 42 LYS NZ :NH3+ -168:sc=-0.00386 (180deg=-0.111) USER MOD Single : A 43 SER OG : rot -53:sc= 0.00824 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot -155:sc= 0.274 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.0219 X(o=-0.022,f=-0.022) USER MOD Single : A 60 HIS : no HD1:sc= -2.27 K(o=-2.3,f=-1.1) USER MOD Single : A 62 HIS : no HD1:sc= -0.462 X(o=-0.46,f=-0.22) USER MOD Single : A 70 ASN : amide:sc= -0.18 K(o=-0.18,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.349 0.063 8.693 1.00 0.00 N ATOM 187 CA TYR A 16 2.023 0.979 7.606 1.00 0.00 C ATOM 188 C TYR A 16 0.675 1.650 7.846 1.00 0.00 C ATOM 189 O TYR A 16 0.303 2.592 7.144 1.00 0.00 O ATOM 190 CB TYR A 16 2.004 0.232 6.271 1.00 0.00 C ATOM 191 CG TYR A 16 1.551 1.085 5.108 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.205 1.190 4.780 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.470 1.787 4.336 1.00 0.00 C ATOM 194 CE1 TYR A 16 -0.213 1.968 3.717 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.061 2.568 3.273 1.00 0.00 C ATOM 196 CZ TYR A 16 0.719 2.655 2.967 1.00 0.00 C ATOM 197 OH TYR A 16 0.307 3.431 1.908 1.00 0.00 O ATOM 0 HA TYR A 16 2.791 1.751 7.572 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.004 -0.150 6.063 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.344 -0.631 6.356 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.527 0.654 5.366 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.522 1.720 4.572 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.263 2.038 3.475 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.788 3.108 2.684 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.169 4.219 2.245 1.00 0.00 H new ATOM 207 N LEU A 17 -0.054 1.160 8.842 1.00 0.00 N ATOM 208 CA LEU A 17 -1.362 1.712 9.177 1.00 0.00 C ATOM 209 C LEU A 17 -1.225 2.903 10.120 1.00 0.00 C ATOM 210 O LEU A 17 -2.021 3.841 10.070 1.00 0.00 O ATOM 211 CB LEU A 17 -2.242 0.637 9.819 1.00 0.00 C ATOM 212 CG LEU A 17 -3.747 0.775 9.587 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.303 1.953 10.372 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.045 0.932 8.103 1.00 0.00 C ATOM 0 H LEU A 17 0.238 0.381 9.432 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.832 2.054 8.255 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.925 -0.336 9.444 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.059 0.640 10.893 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.235 -0.133 9.941 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.375 2.035 10.194 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.122 1.799 11.436 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.810 2.870 10.049 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.121 1.029 7.956 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.545 1.823 7.724 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.683 0.056 7.565 1.00 0.00 H new ATOM 226 N ASP A 18 -0.211 2.860 10.976 1.00 0.00 N ATOM 227 CA ASP A 18 0.033 3.938 11.928 1.00 0.00 C ATOM 228 C ASP A 18 0.499 5.201 11.211 1.00 0.00 C ATOM 229 O ASP A 18 0.004 6.296 11.479 1.00 0.00 O ATOM 230 CB ASP A 18 1.076 3.508 12.961 1.00 0.00 C ATOM 231 CG ASP A 18 0.992 4.319 14.239 1.00 0.00 C ATOM 232 OD1 ASP A 18 1.427 5.490 14.229 1.00 0.00 O ATOM 233 OD2 ASP A 18 0.491 3.783 15.249 1.00 0.00 O ATOM 0 H ASP A 18 0.456 2.090 11.031 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.904 4.157 12.439 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.939 2.452 13.194 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.073 3.613 12.532 1.00 0.00 H new ATOM 238 N GLN A 19 1.453 5.040 10.300 1.00 0.00 N ATOM 239 CA GLN A 19 1.987 6.169 9.546 1.00 0.00 C ATOM 240 C GLN A 19 0.865 6.953 8.873 1.00 0.00 C ATOM 241 O GLN A 19 0.738 8.162 9.063 1.00 0.00 O ATOM 242 CB GLN A 19 2.986 5.681 8.496 1.00 0.00 C ATOM 243 CG GLN A 19 2.400 4.674 7.520 1.00 0.00 C ATOM 244 CD GLN A 19 3.465 3.932 6.737 1.00 0.00 C ATOM 245 OE1 GLN A 19 3.405 3.848 5.510 1.00 0.00 O ATOM 246 NE2 GLN A 19 4.449 3.388 7.444 1.00 0.00 N ATOM 0 H GLN A 19 1.872 4.140 10.066 1.00 0.00 H new ATOM 0 HA GLN A 19 2.499 6.831 10.244 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.362 6.539 7.938 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.840 5.230 9.001 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.790 3.955 8.068 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.737 5.190 6.825 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.460 3.482 8.460 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.194 2.876 6.971 1.00 0.00 H new ATOM 255 N VAL A 20 0.054 6.255 8.084 1.00 0.00 N ATOM 256 CA VAL A 20 -1.058 6.886 7.382 1.00 0.00 C ATOM 257 C VAL A 20 -2.004 7.576 8.359 1.00 0.00 C ATOM 258 O VAL A 20 -2.517 8.660 8.082 1.00 0.00 O ATOM 259 CB VAL A 20 -1.853 5.859 6.553 1.00 0.00 C ATOM 260 CG1 VAL A 20 -2.358 4.732 7.441 1.00 0.00 C ATOM 261 CG2 VAL A 20 -3.007 6.538 5.831 1.00 0.00 C ATOM 0 H VAL A 20 0.146 5.253 7.915 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.628 7.629 6.711 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.188 5.429 5.804 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.917 4.016 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.511 4.229 7.908 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.008 5.141 8.214 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.558 5.799 5.250 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.674 6.996 6.561 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.617 7.306 5.164 1.00 0.00 H new ATOM 271 N LYS A 21 -2.231 6.940 9.503 1.00 0.00 N ATOM 272 CA LYS A 21 -3.113 7.493 10.524 1.00 0.00 C ATOM 273 C LYS A 21 -2.618 8.857 10.992 1.00 0.00 C ATOM 274 O LYS A 21 -3.413 9.757 11.264 1.00 0.00 O ATOM 275 CB LYS A 21 -3.210 6.537 11.715 1.00 0.00 C ATOM 276 CG LYS A 21 -4.032 7.085 12.869 1.00 0.00 C ATOM 277 CD LYS A 21 -3.646 6.435 14.187 1.00 0.00 C ATOM 278 CE LYS A 21 -3.857 7.382 15.358 1.00 0.00 C ATOM 279 NZ LYS A 21 -3.926 6.653 16.655 1.00 0.00 N ATOM 0 H LYS A 21 -1.816 6.041 9.747 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.102 7.618 10.084 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.649 5.597 11.381 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.205 6.310 12.071 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.889 8.163 12.939 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.091 6.915 12.675 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.239 5.532 14.336 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.601 6.128 14.150 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.043 8.106 15.391 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.778 7.945 15.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.070 7.333 17.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.719 5.980 16.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.037 6.136 16.810 1.00 0.00 H new ATOM 293 N ILE A 22 -1.300 9.004 11.081 1.00 0.00 N ATOM 294 CA ILE A 22 -0.699 10.260 11.513 1.00 0.00 C ATOM 295 C ILE A 22 -0.737 11.299 10.398 1.00 0.00 C ATOM 296 O ILE A 22 -1.463 12.289 10.483 1.00 0.00 O ATOM 297 CB ILE A 22 0.759 10.060 11.965 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.831 9.020 13.085 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.358 11.382 12.423 1.00 0.00 C ATOM 300 CD1 ILE A 22 2.235 8.530 13.366 1.00 0.00 C ATOM 0 H ILE A 22 -0.628 8.269 10.860 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.286 10.617 12.359 1.00 0.00 H new ATOM 0 HB ILE A 22 1.339 9.695 11.118 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.416 9.450 13.996 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.204 8.169 12.820 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.389 11.224 12.739 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.336 12.096 11.600 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.778 11.774 13.258 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.210 7.795 14.171 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.646 8.070 12.468 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.862 9.371 13.662 1.00 0.00 H new ATOM 312 N ARG A 23 0.050 11.066 9.353 1.00 0.00 N ATOM 313 CA ARG A 23 0.107 11.982 8.220 1.00 0.00 C ATOM 314 C ARG A 23 -1.281 12.521 7.887 1.00 0.00 C ATOM 315 O ARG A 23 -1.442 13.703 7.581 1.00 0.00 O ATOM 316 CB ARG A 23 0.700 11.279 6.998 1.00 0.00 C ATOM 317 CG ARG A 23 0.877 12.192 5.796 1.00 0.00 C ATOM 318 CD ARG A 23 2.201 12.936 5.851 1.00 0.00 C ATOM 319 NE ARG A 23 2.228 13.926 6.925 1.00 0.00 N ATOM 320 CZ ARG A 23 1.736 15.154 6.805 1.00 0.00 C ATOM 321 NH1 ARG A 23 1.181 15.541 5.665 1.00 0.00 N ATOM 322 NH2 ARG A 23 1.798 15.998 7.827 1.00 0.00 N ATOM 0 H ARG A 23 0.657 10.251 9.267 1.00 0.00 H new ATOM 0 HA ARG A 23 0.747 12.820 8.494 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.668 10.855 7.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.054 10.447 6.719 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.827 11.603 4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.057 12.909 5.759 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.012 12.222 5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.378 13.432 4.897 1.00 0.00 H new ATOM 0 HE ARG A 23 2.648 13.660 7.816 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.131 14.895 4.877 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.804 16.485 5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.224 15.704 8.706 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.420 16.941 7.734 1.00 0.00 H new ATOM 336 N PHE A 24 -2.280 11.647 7.947 1.00 0.00 N ATOM 337 CA PHE A 24 -3.654 12.034 7.650 1.00 0.00 C ATOM 338 C PHE A 24 -4.508 12.021 8.915 1.00 0.00 C ATOM 339 O PHE A 24 -5.550 11.368 8.966 1.00 0.00 O ATOM 340 CB PHE A 24 -4.257 11.095 6.604 1.00 0.00 C ATOM 341 CG PHE A 24 -3.516 11.098 5.297 1.00 0.00 C ATOM 342 CD1 PHE A 24 -2.299 10.448 5.174 1.00 0.00 C ATOM 343 CD2 PHE A 24 -4.036 11.753 4.193 1.00 0.00 C ATOM 344 CE1 PHE A 24 -1.614 10.449 3.973 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.357 11.757 2.989 1.00 0.00 C ATOM 346 CZ PHE A 24 -2.144 11.105 2.880 1.00 0.00 C ATOM 0 H PHE A 24 -2.164 10.665 8.199 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.641 13.049 7.252 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.270 10.081 7.003 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.294 11.381 6.425 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.880 9.934 6.027 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.983 12.266 4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.666 9.938 3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.774 12.269 2.135 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.611 11.108 1.941 1.00 0.00 H new ATOM 356 N GLY A 25 -4.058 12.747 9.934 1.00 0.00 N ATOM 357 CA GLY A 25 -4.792 12.804 11.185 1.00 0.00 C ATOM 358 C GLY A 25 -6.007 13.707 11.103 1.00 0.00 C ATOM 359 O GLY A 25 -7.096 13.334 11.540 1.00 0.00 O ATOM 0 H GLY A 25 -3.199 13.296 9.916 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.108 11.799 11.463 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.131 13.160 11.975 1.00 0.00 H new ATOM 363 N SER A 26 -5.821 14.898 10.544 1.00 0.00 N ATOM 364 CA SER A 26 -6.910 15.859 10.412 1.00 0.00 C ATOM 365 C SER A 26 -7.567 15.750 9.039 1.00 0.00 C ATOM 366 O SER A 26 -8.388 16.587 8.663 1.00 0.00 O ATOM 367 CB SER A 26 -6.392 17.282 10.630 1.00 0.00 C ATOM 368 OG SER A 26 -5.748 17.403 11.886 1.00 0.00 O ATOM 0 H SER A 26 -4.927 15.221 10.175 1.00 0.00 H new ATOM 0 HA SER A 26 -7.657 15.631 11.173 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.696 17.545 9.834 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.221 17.987 10.574 1.00 0.00 H new ATOM 0 HG SER A 26 -5.424 18.321 12.001 1.00 0.00 H new ATOM 374 N ASP A 27 -7.200 14.712 8.295 1.00 0.00 N ATOM 375 CA ASP A 27 -7.753 14.491 6.964 1.00 0.00 C ATOM 376 C ASP A 27 -8.721 13.312 6.967 1.00 0.00 C ATOM 377 O ASP A 27 -8.375 12.193 6.587 1.00 0.00 O ATOM 378 CB ASP A 27 -6.630 14.243 5.956 1.00 0.00 C ATOM 379 CG ASP A 27 -5.898 15.516 5.581 1.00 0.00 C ATOM 380 OD1 ASP A 27 -5.196 16.075 6.449 1.00 0.00 O ATOM 381 OD2 ASP A 27 -6.025 15.952 4.418 1.00 0.00 O ATOM 0 H ASP A 27 -6.522 14.010 8.591 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.301 15.387 6.672 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.921 13.529 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.046 13.788 5.057 1.00 0.00 H new ATOM 386 N PRO A 28 -9.962 13.566 7.407 1.00 0.00 N ATOM 387 CA PRO A 28 -11.005 12.538 7.471 1.00 0.00 C ATOM 388 C PRO A 28 -11.478 12.105 6.087 1.00 0.00 C ATOM 389 O PRO A 28 -11.818 10.942 5.872 1.00 0.00 O ATOM 390 CB PRO A 28 -12.139 13.229 8.232 1.00 0.00 C ATOM 391 CG PRO A 28 -11.931 14.683 7.982 1.00 0.00 C ATOM 392 CD PRO A 28 -10.444 14.876 7.876 1.00 0.00 C ATOM 0 HA PRO A 28 -10.648 11.625 7.948 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -13.114 12.901 7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -12.098 13.000 9.297 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.432 14.997 7.066 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.345 15.282 8.793 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.191 15.672 7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.004 15.146 8.836 1.00 0.00 H new ATOM 400 N ALA A 29 -11.498 13.049 5.152 1.00 0.00 N ATOM 401 CA ALA A 29 -11.927 12.765 3.788 1.00 0.00 C ATOM 402 C ALA A 29 -11.054 11.689 3.151 1.00 0.00 C ATOM 403 O ALA A 29 -11.559 10.726 2.572 1.00 0.00 O ATOM 404 CB ALA A 29 -11.899 14.035 2.950 1.00 0.00 C ATOM 0 H ALA A 29 -11.222 14.017 5.314 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.950 12.391 3.826 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.222 13.808 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.570 14.774 3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.885 14.434 2.928 1.00 0.00 H new ATOM 410 N THR A 30 -9.740 11.859 3.259 1.00 0.00 N ATOM 411 CA THR A 30 -8.796 10.904 2.692 1.00 0.00 C ATOM 412 C THR A 30 -8.778 9.607 3.493 1.00 0.00 C ATOM 413 O THR A 30 -8.919 8.519 2.934 1.00 0.00 O ATOM 414 CB THR A 30 -7.370 11.485 2.644 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.390 12.783 2.040 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.440 10.570 1.861 1.00 0.00 C ATOM 0 H THR A 30 -9.305 12.650 3.734 1.00 0.00 H new ATOM 0 HA THR A 30 -9.130 10.695 1.676 1.00 0.00 H new ATOM 0 HB THR A 30 -6.999 11.566 3.666 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.480 13.146 2.015 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.439 11.000 1.840 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.405 9.591 2.340 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.810 10.462 0.841 1.00 0.00 H new ATOM 424 N TYR A 31 -8.604 9.730 4.804 1.00 0.00 N ATOM 425 CA TYR A 31 -8.566 8.566 5.682 1.00 0.00 C ATOM 426 C TYR A 31 -9.817 7.710 5.507 1.00 0.00 C ATOM 427 O TYR A 31 -9.752 6.482 5.545 1.00 0.00 O ATOM 428 CB TYR A 31 -8.436 9.006 7.141 1.00 0.00 C ATOM 429 CG TYR A 31 -7.732 7.995 8.018 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.397 7.675 7.809 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.403 7.361 9.057 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.751 6.751 8.607 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.765 6.437 9.861 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.438 6.135 9.632 1.00 0.00 C ATOM 435 OH TYR A 31 -5.798 5.216 10.430 1.00 0.00 O ATOM 0 H TYR A 31 -8.487 10.623 5.282 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.697 7.967 5.411 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.892 9.950 7.180 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.431 9.195 7.545 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.855 8.157 7.009 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.442 7.595 9.239 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.713 6.512 8.429 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.301 5.954 10.664 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.423 4.877 11.104 1.00 0.00 H new ATOM 445 N ASN A 32 -10.955 8.369 5.314 1.00 0.00 N ATOM 446 CA ASN A 32 -12.221 7.670 5.132 1.00 0.00 C ATOM 447 C ASN A 32 -12.158 6.733 3.930 1.00 0.00 C ATOM 448 O ASN A 32 -12.456 5.544 4.040 1.00 0.00 O ATOM 449 CB ASN A 32 -13.361 8.675 4.950 1.00 0.00 C ATOM 450 CG ASN A 32 -13.940 9.138 6.273 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.691 8.535 7.318 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.718 10.214 6.234 1.00 0.00 N ATOM 0 H ASN A 32 -11.026 9.386 5.280 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.409 7.074 6.025 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.995 9.539 4.394 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.150 8.221 4.350 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -15.136 10.572 7.093 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.897 10.682 5.346 1.00 0.00 H new ATOM 459 N GLY A 33 -11.768 7.278 2.781 1.00 0.00 N ATOM 460 CA GLY A 33 -11.671 6.477 1.575 1.00 0.00 C ATOM 461 C GLY A 33 -10.925 5.177 1.800 1.00 0.00 C ATOM 462 O GLY A 33 -11.383 4.111 1.390 1.00 0.00 O ATOM 0 H GLY A 33 -11.518 8.260 2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.673 6.258 1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.165 7.053 0.800 1.00 0.00 H new ATOM 466 N PHE A 34 -9.771 5.265 2.453 1.00 0.00 N ATOM 467 CA PHE A 34 -8.958 4.086 2.730 1.00 0.00 C ATOM 468 C PHE A 34 -9.771 3.024 3.463 1.00 0.00 C ATOM 469 O PHE A 34 -9.766 1.851 3.086 1.00 0.00 O ATOM 470 CB PHE A 34 -7.732 4.470 3.561 1.00 0.00 C ATOM 471 CG PHE A 34 -6.830 3.310 3.870 1.00 0.00 C ATOM 472 CD1 PHE A 34 -5.897 2.874 2.941 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.913 2.655 5.088 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.066 1.806 3.222 1.00 0.00 C ATOM 475 CE2 PHE A 34 -6.084 1.586 5.374 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.159 1.162 4.441 1.00 0.00 C ATOM 0 H PHE A 34 -9.378 6.140 2.800 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.628 3.671 1.778 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.163 5.230 3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.064 4.921 4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.819 3.375 1.987 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.634 2.983 5.823 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.345 1.475 2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.160 1.083 6.327 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.509 0.328 4.663 1.00 0.00 H new ATOM 486 N LEU A 35 -10.469 3.442 4.513 1.00 0.00 N ATOM 487 CA LEU A 35 -11.288 2.528 5.301 1.00 0.00 C ATOM 488 C LEU A 35 -12.306 1.811 4.420 1.00 0.00 C ATOM 489 O LEU A 35 -12.463 0.594 4.502 1.00 0.00 O ATOM 490 CB LEU A 35 -12.008 3.288 6.417 1.00 0.00 C ATOM 491 CG LEU A 35 -11.144 3.714 7.604 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.760 4.912 8.310 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.964 2.556 8.575 1.00 0.00 C ATOM 0 H LEU A 35 -10.484 4.409 4.839 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.629 1.782 5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.464 4.180 5.987 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.820 2.663 6.790 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.163 4.004 7.229 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.131 5.201 9.152 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.837 5.746 7.612 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.754 4.649 8.673 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.346 2.877 9.414 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.938 2.235 8.944 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.478 1.725 8.064 1.00 0.00 H new ATOM 505 N GLU A 36 -12.993 2.576 3.577 1.00 0.00 N ATOM 506 CA GLU A 36 -13.995 2.012 2.679 1.00 0.00 C ATOM 507 C GLU A 36 -13.398 0.891 1.833 1.00 0.00 C ATOM 508 O GLU A 36 -14.041 -0.133 1.599 1.00 0.00 O ATOM 509 CB GLU A 36 -14.568 3.102 1.771 1.00 0.00 C ATOM 510 CG GLU A 36 -15.433 4.113 2.504 1.00 0.00 C ATOM 511 CD GLU A 36 -15.787 5.311 1.644 1.00 0.00 C ATOM 512 OE1 GLU A 36 -14.984 6.266 1.597 1.00 0.00 O ATOM 513 OE2 GLU A 36 -16.867 5.292 1.017 1.00 0.00 O ATOM 0 H GLU A 36 -12.875 3.586 3.497 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.798 1.596 3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.746 3.626 1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.159 2.634 0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.350 3.627 2.838 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -14.909 4.454 3.397 1.00 0.00 H new ATOM 520 N ILE A 37 -12.166 1.093 1.378 1.00 0.00 N ATOM 521 CA ILE A 37 -11.483 0.099 0.559 1.00 0.00 C ATOM 522 C ILE A 37 -11.255 -1.192 1.337 1.00 0.00 C ATOM 523 O ILE A 37 -11.377 -2.288 0.791 1.00 0.00 O ATOM 524 CB ILE A 37 -10.128 0.625 0.050 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.341 1.760 -0.953 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.325 -0.503 -0.581 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.163 2.704 -1.056 1.00 0.00 C ATOM 0 H ILE A 37 -11.621 1.935 1.562 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.129 -0.104 -0.295 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.565 1.015 0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.541 1.333 -1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.227 2.327 -0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.370 -0.115 -0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.148 -1.282 0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.881 -0.921 -1.420 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.384 3.483 -1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.976 3.159 -0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.280 2.150 -1.374 1.00 0.00 H new ATOM 539 N MET A 38 -10.925 -1.055 2.617 1.00 0.00 N ATOM 540 CA MET A 38 -10.683 -2.211 3.472 1.00 0.00 C ATOM 541 C MET A 38 -11.924 -3.094 3.557 1.00 0.00 C ATOM 542 O MET A 38 -11.846 -4.311 3.388 1.00 0.00 O ATOM 543 CB MET A 38 -10.267 -1.759 4.873 1.00 0.00 C ATOM 544 CG MET A 38 -8.777 -1.488 5.007 1.00 0.00 C ATOM 545 SD MET A 38 -7.834 -2.973 5.404 1.00 0.00 S ATOM 546 CE MET A 38 -6.769 -3.090 3.970 1.00 0.00 C ATOM 0 H MET A 38 -10.819 -0.155 3.085 1.00 0.00 H new ATOM 0 HA MET A 38 -9.874 -2.794 3.032 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.817 -0.854 5.132 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.555 -2.525 5.593 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.404 -1.063 4.075 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.616 -0.741 5.785 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.123 -3.962 4.067 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.378 -3.188 3.071 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.157 -2.191 3.897 1.00 0.00 H new ATOM 556 N LYS A 39 -13.069 -2.473 3.821 1.00 0.00 N ATOM 557 CA LYS A 39 -14.328 -3.201 3.928 1.00 0.00 C ATOM 558 C LYS A 39 -14.428 -4.276 2.851 1.00 0.00 C ATOM 559 O LYS A 39 -14.785 -5.419 3.134 1.00 0.00 O ATOM 560 CB LYS A 39 -15.510 -2.236 3.812 1.00 0.00 C ATOM 561 CG LYS A 39 -15.512 -1.146 4.870 1.00 0.00 C ATOM 562 CD LYS A 39 -16.780 -0.312 4.809 1.00 0.00 C ATOM 563 CE LYS A 39 -17.146 0.247 6.176 1.00 0.00 C ATOM 564 NZ LYS A 39 -17.778 -0.783 7.045 1.00 0.00 N ATOM 0 H LYS A 39 -13.151 -1.467 3.965 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.357 -3.686 4.904 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.495 -1.773 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.439 -2.802 3.884 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.419 -1.597 5.858 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.644 -0.501 4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.644 0.508 4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.601 -0.923 4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.250 0.632 6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -17.829 1.088 6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.028 -0.359 7.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -18.638 -1.145 6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.111 -1.566 7.197 1.00 0.00 H new ATOM 578 N GLU A 40 -14.108 -3.901 1.616 1.00 0.00 N ATOM 579 CA GLU A 40 -14.162 -4.835 0.497 1.00 0.00 C ATOM 580 C GLU A 40 -13.269 -6.046 0.755 1.00 0.00 C ATOM 581 O GLU A 40 -13.687 -7.189 0.573 1.00 0.00 O ATOM 582 CB GLU A 40 -13.735 -4.140 -0.797 1.00 0.00 C ATOM 583 CG GLU A 40 -14.750 -3.131 -1.309 1.00 0.00 C ATOM 584 CD GLU A 40 -15.776 -3.754 -2.235 1.00 0.00 C ATOM 585 OE1 GLU A 40 -16.059 -4.960 -2.082 1.00 0.00 O ATOM 586 OE2 GLU A 40 -16.297 -3.033 -3.113 1.00 0.00 O ATOM 0 H GLU A 40 -13.809 -2.959 1.365 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.191 -5.179 0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.784 -3.634 -0.631 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.565 -4.894 -1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.261 -2.674 -0.462 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.228 -2.332 -1.836 1.00 0.00 H new ATOM 593 N PHE A 41 -12.037 -5.785 1.181 1.00 0.00 N ATOM 594 CA PHE A 41 -11.084 -6.852 1.463 1.00 0.00 C ATOM 595 C PHE A 41 -11.544 -7.692 2.650 1.00 0.00 C ATOM 596 O PHE A 41 -11.286 -8.895 2.712 1.00 0.00 O ATOM 597 CB PHE A 41 -9.699 -6.266 1.745 1.00 0.00 C ATOM 598 CG PHE A 41 -8.600 -7.289 1.728 1.00 0.00 C ATOM 599 CD1 PHE A 41 -8.008 -7.670 0.535 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.160 -7.872 2.906 1.00 0.00 C ATOM 601 CE1 PHE A 41 -6.996 -8.611 0.516 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.149 -8.813 2.894 1.00 0.00 C ATOM 603 CZ PHE A 41 -6.567 -9.184 1.697 1.00 0.00 C ATOM 0 H PHE A 41 -11.676 -4.844 1.338 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.027 -7.496 0.585 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.481 -5.498 1.003 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.712 -5.775 2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -8.341 -7.226 -0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.613 -7.587 3.844 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -6.541 -8.898 -0.421 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.814 -9.258 3.819 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.778 -9.921 1.685 1.00 0.00 H new ATOM 613 N LYS A 42 -12.228 -7.051 3.592 1.00 0.00 N ATOM 614 CA LYS A 42 -12.726 -7.738 4.778 1.00 0.00 C ATOM 615 C LYS A 42 -13.949 -8.585 4.443 1.00 0.00 C ATOM 616 O LYS A 42 -14.282 -9.524 5.165 1.00 0.00 O ATOM 617 CB LYS A 42 -13.077 -6.724 5.869 1.00 0.00 C ATOM 618 CG LYS A 42 -12.986 -7.289 7.276 1.00 0.00 C ATOM 619 CD LYS A 42 -13.927 -6.569 8.228 1.00 0.00 C ATOM 620 CE LYS A 42 -13.392 -5.197 8.609 1.00 0.00 C ATOM 621 NZ LYS A 42 -12.232 -5.292 9.537 1.00 0.00 N ATOM 0 H LYS A 42 -12.450 -6.056 3.557 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.939 -8.398 5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.408 -5.868 5.786 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.089 -6.356 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.228 -8.352 7.259 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.962 -7.201 7.639 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.906 -6.462 7.762 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.066 -7.169 9.127 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.093 -4.661 7.708 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -14.186 -4.615 9.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.025 -4.352 9.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.459 -5.950 10.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.400 -5.640 9.019 1.00 0.00 H new ATOM 635 N SER A 43 -14.614 -8.247 3.342 1.00 0.00 N ATOM 636 CA SER A 43 -15.802 -8.975 2.913 1.00 0.00 C ATOM 637 C SER A 43 -15.462 -9.962 1.800 1.00 0.00 C ATOM 638 O SER A 43 -16.335 -10.382 1.041 1.00 0.00 O ATOM 639 CB SER A 43 -16.879 -8.000 2.433 1.00 0.00 C ATOM 640 OG SER A 43 -18.173 -8.562 2.567 1.00 0.00 O ATOM 0 H SER A 43 -14.350 -7.474 2.731 1.00 0.00 H new ATOM 0 HA SER A 43 -16.183 -9.534 3.768 1.00 0.00 H new ATOM 0 HB2 SER A 43 -16.819 -7.076 3.008 1.00 0.00 H new ATOM 0 HB3 SER A 43 -16.699 -7.739 1.390 1.00 0.00 H new ATOM 0 HG SER A 43 -18.197 -9.437 2.127 1.00 0.00 H new ATOM 646 N GLN A 44 -14.187 -10.327 1.711 1.00 0.00 N ATOM 647 CA GLN A 44 -13.731 -11.264 0.691 1.00 0.00 C ATOM 648 C GLN A 44 -14.275 -10.882 -0.681 1.00 0.00 C ATOM 649 O GLN A 44 -14.420 -11.731 -1.561 1.00 0.00 O ATOM 650 CB GLN A 44 -14.162 -12.687 1.046 1.00 0.00 C ATOM 651 CG GLN A 44 -13.620 -13.173 2.381 1.00 0.00 C ATOM 652 CD GLN A 44 -13.409 -14.673 2.414 1.00 0.00 C ATOM 653 OE1 GLN A 44 -12.438 -15.188 1.858 1.00 0.00 O ATOM 654 NE2 GLN A 44 -14.319 -15.385 3.069 1.00 0.00 N ATOM 0 H GLN A 44 -13.452 -9.989 2.332 1.00 0.00 H new ATOM 0 HA GLN A 44 -12.642 -11.221 0.655 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -15.251 -12.733 1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -13.829 -13.365 0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.674 -12.672 2.589 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -14.312 -12.890 3.174 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -15.108 -14.917 3.515 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.229 -16.399 3.126 1.00 0.00 H new ATOM 663 N SER A 45 -14.576 -9.599 -0.857 1.00 0.00 N ATOM 664 CA SER A 45 -15.109 -9.106 -2.122 1.00 0.00 C ATOM 665 C SER A 45 -13.999 -8.952 -3.156 1.00 0.00 C ATOM 666 O SER A 45 -14.104 -9.456 -4.275 1.00 0.00 O ATOM 667 CB SER A 45 -15.816 -7.765 -1.913 1.00 0.00 C ATOM 668 OG SER A 45 -16.849 -7.579 -2.865 1.00 0.00 O ATOM 0 H SER A 45 -14.460 -8.883 -0.140 1.00 0.00 H new ATOM 0 HA SER A 45 -15.829 -9.835 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.233 -7.723 -0.907 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.093 -6.953 -1.993 1.00 0.00 H new ATOM 0 HG SER A 45 -17.009 -6.620 -2.992 1.00 0.00 H new ATOM 674 N ILE A 46 -12.936 -8.253 -2.775 1.00 0.00 N ATOM 675 CA ILE A 46 -11.805 -8.033 -3.668 1.00 0.00 C ATOM 676 C ILE A 46 -10.633 -8.939 -3.304 1.00 0.00 C ATOM 677 O ILE A 46 -10.661 -9.628 -2.285 1.00 0.00 O ATOM 678 CB ILE A 46 -11.336 -6.567 -3.633 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.792 -6.215 -2.247 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.479 -5.636 -4.010 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.154 -4.845 -2.178 1.00 0.00 C ATOM 0 H ILE A 46 -12.834 -7.829 -1.853 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.147 -8.272 -4.675 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.534 -6.441 -4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.605 -6.265 -1.523 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.057 -6.964 -1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -12.132 -4.603 -3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.825 -5.874 -5.016 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.300 -5.763 -3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.791 -4.663 -1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.319 -4.797 -2.877 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.892 -4.087 -2.441 1.00 0.00 H new ATOM 693 N ASP A 47 -9.604 -8.930 -4.144 1.00 0.00 N ATOM 694 CA ASP A 47 -8.420 -9.749 -3.910 1.00 0.00 C ATOM 695 C ASP A 47 -7.230 -8.881 -3.509 1.00 0.00 C ATOM 696 O ASP A 47 -7.329 -7.654 -3.465 1.00 0.00 O ATOM 697 CB ASP A 47 -8.077 -10.558 -5.161 1.00 0.00 C ATOM 698 CG ASP A 47 -9.222 -11.446 -5.607 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.021 -11.863 -4.743 1.00 0.00 O ATOM 700 OD2 ASP A 47 -9.319 -11.725 -6.821 1.00 0.00 O ATOM 0 H ASP A 47 -9.566 -8.365 -4.992 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.639 -10.435 -3.092 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.813 -9.877 -5.970 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.199 -11.173 -4.963 1.00 0.00 H new ATOM 705 N THR A 48 -6.106 -9.527 -3.216 1.00 0.00 N ATOM 706 CA THR A 48 -4.898 -8.815 -2.816 1.00 0.00 C ATOM 707 C THR A 48 -4.593 -7.669 -3.774 1.00 0.00 C ATOM 708 O THR A 48 -4.520 -6.504 -3.382 1.00 0.00 O ATOM 709 CB THR A 48 -3.682 -9.760 -2.760 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.546 -10.306 -1.443 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.407 -9.023 -3.143 1.00 0.00 C ATOM 0 H THR A 48 -6.007 -10.542 -3.248 1.00 0.00 H new ATOM 0 HA THR A 48 -5.083 -8.413 -1.820 1.00 0.00 H new ATOM 0 HB THR A 48 -3.844 -10.568 -3.473 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.772 -10.907 -1.416 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.562 -9.710 -3.096 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.502 -8.633 -4.156 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.242 -8.197 -2.451 1.00 0.00 H new ATOM 719 N PRO A 49 -4.412 -8.003 -5.060 1.00 0.00 N ATOM 720 CA PRO A 49 -4.113 -7.015 -6.100 1.00 0.00 C ATOM 721 C PRO A 49 -5.304 -6.112 -6.401 1.00 0.00 C ATOM 722 O PRO A 49 -5.211 -5.195 -7.216 1.00 0.00 O ATOM 723 CB PRO A 49 -3.773 -7.875 -7.320 1.00 0.00 C ATOM 724 CG PRO A 49 -4.486 -9.162 -7.086 1.00 0.00 C ATOM 725 CD PRO A 49 -4.485 -9.372 -5.597 1.00 0.00 C ATOM 0 HA PRO A 49 -3.312 -6.339 -5.801 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.105 -7.401 -8.244 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.698 -8.029 -7.409 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.504 -9.120 -7.473 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.984 -9.984 -7.596 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.386 -9.887 -5.263 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.635 -9.975 -5.277 1.00 0.00 H new ATOM 733 N GLY A 50 -6.425 -6.378 -5.737 1.00 0.00 N ATOM 734 CA GLY A 50 -7.619 -5.580 -5.948 1.00 0.00 C ATOM 735 C GLY A 50 -7.710 -4.409 -4.989 1.00 0.00 C ATOM 736 O GLY A 50 -8.389 -3.421 -5.268 1.00 0.00 O ATOM 0 H GLY A 50 -6.528 -7.131 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.628 -5.208 -6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.500 -6.211 -5.831 1.00 0.00 H new ATOM 740 N VAL A 51 -7.026 -4.520 -3.855 1.00 0.00 N ATOM 741 CA VAL A 51 -7.034 -3.463 -2.851 1.00 0.00 C ATOM 742 C VAL A 51 -5.876 -2.494 -3.065 1.00 0.00 C ATOM 743 O VAL A 51 -5.907 -1.359 -2.587 1.00 0.00 O ATOM 744 CB VAL A 51 -6.947 -4.041 -1.426 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.608 -4.729 -1.209 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.167 -2.946 -0.393 1.00 0.00 C ATOM 0 H VAL A 51 -6.459 -5.331 -3.609 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.978 -2.929 -2.962 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.734 -4.786 -1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.565 -5.131 -0.197 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.496 -5.541 -1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.802 -4.008 -1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.102 -3.372 0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.404 -2.177 -0.510 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.153 -2.504 -0.536 1.00 0.00 H new ATOM 756 N ILE A 52 -4.858 -2.948 -3.787 1.00 0.00 N ATOM 757 CA ILE A 52 -3.691 -2.120 -4.067 1.00 0.00 C ATOM 758 C ILE A 52 -4.006 -1.063 -5.119 1.00 0.00 C ATOM 759 O ILE A 52 -3.500 0.058 -5.059 1.00 0.00 O ATOM 760 CB ILE A 52 -2.500 -2.969 -4.549 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.168 -4.052 -3.520 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.289 -2.086 -4.806 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.170 -5.074 -4.019 1.00 0.00 C ATOM 0 H ILE A 52 -4.817 -3.885 -4.189 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.422 -1.629 -3.132 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.775 -3.455 -5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.773 -3.579 -2.621 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.087 -4.563 -3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.456 -2.701 -5.146 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.532 -1.349 -5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.010 -1.574 -3.885 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.982 -5.811 -3.238 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.571 -5.574 -4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.237 -4.574 -4.279 1.00 0.00 H new ATOM 775 N ARG A 53 -4.847 -1.426 -6.082 1.00 0.00 N ATOM 776 CA ARG A 53 -5.231 -0.509 -7.148 1.00 0.00 C ATOM 777 C ARG A 53 -5.995 0.687 -6.587 1.00 0.00 C ATOM 778 O ARG A 53 -5.917 1.793 -7.123 1.00 0.00 O ATOM 779 CB ARG A 53 -6.087 -1.233 -8.189 1.00 0.00 C ATOM 780 CG ARG A 53 -7.552 -1.349 -7.798 1.00 0.00 C ATOM 781 CD ARG A 53 -8.297 -2.311 -8.710 1.00 0.00 C ATOM 782 NE ARG A 53 -9.419 -2.951 -8.029 1.00 0.00 N ATOM 783 CZ ARG A 53 -10.062 -4.010 -8.509 1.00 0.00 C ATOM 784 NH1 ARG A 53 -9.695 -4.546 -9.664 1.00 0.00 N ATOM 785 NH2 ARG A 53 -11.075 -4.536 -7.831 1.00 0.00 N ATOM 0 H ARG A 53 -5.276 -2.349 -6.146 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.321 -0.145 -7.626 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.014 -0.704 -9.139 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.682 -2.232 -8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.628 -1.691 -6.766 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -8.021 -0.366 -7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.663 -1.772 -9.584 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.609 -3.075 -9.071 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.726 -2.564 -7.136 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -8.917 -4.146 -10.188 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -10.191 -5.359 -10.029 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.360 -4.127 -6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.568 -5.349 -8.200 1.00 0.00 H new ATOM 799 N ARG A 54 -6.733 0.457 -5.507 1.00 0.00 N ATOM 800 CA ARG A 54 -7.513 1.514 -4.875 1.00 0.00 C ATOM 801 C ARG A 54 -6.609 2.462 -4.092 1.00 0.00 C ATOM 802 O ARG A 54 -6.479 3.638 -4.434 1.00 0.00 O ATOM 803 CB ARG A 54 -8.567 0.913 -3.944 1.00 0.00 C ATOM 804 CG ARG A 54 -9.863 0.546 -4.648 1.00 0.00 C ATOM 805 CD ARG A 54 -10.759 1.760 -4.836 1.00 0.00 C ATOM 806 NE ARG A 54 -10.428 2.502 -6.050 1.00 0.00 N ATOM 807 CZ ARG A 54 -11.045 3.618 -6.420 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.019 4.119 -5.674 1.00 0.00 N ATOM 809 NH2 ARG A 54 -10.687 4.236 -7.538 1.00 0.00 N ATOM 0 H ARG A 54 -6.807 -0.452 -5.051 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.013 2.081 -5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.156 0.022 -3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.785 1.625 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.638 0.105 -5.619 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.391 -0.211 -4.068 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.800 1.439 -4.880 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.664 2.418 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.682 2.143 -6.646 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.296 3.647 -4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.491 4.976 -5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.937 3.854 -8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.162 5.093 -7.821 1.00 0.00 H new ATOM 823 N VAL A 55 -5.985 1.943 -3.039 1.00 0.00 N ATOM 824 CA VAL A 55 -5.093 2.742 -2.208 1.00 0.00 C ATOM 825 C VAL A 55 -4.114 3.539 -3.062 1.00 0.00 C ATOM 826 O VAL A 55 -3.778 4.679 -2.739 1.00 0.00 O ATOM 827 CB VAL A 55 -4.300 1.859 -1.226 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.456 2.719 -0.297 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.242 0.967 -0.432 1.00 0.00 C ATOM 0 H VAL A 55 -6.081 0.972 -2.741 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.720 3.430 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.629 1.220 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.903 2.078 0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.755 3.311 -0.886 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.105 3.385 0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.665 0.350 0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.940 1.586 0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.798 0.325 -1.116 1.00 0.00 H new ATOM 839 N SER A 56 -3.659 2.933 -4.154 1.00 0.00 N ATOM 840 CA SER A 56 -2.715 3.585 -5.053 1.00 0.00 C ATOM 841 C SER A 56 -3.285 4.900 -5.579 1.00 0.00 C ATOM 842 O SER A 56 -2.556 5.874 -5.764 1.00 0.00 O ATOM 843 CB SER A 56 -2.372 2.661 -6.223 1.00 0.00 C ATOM 844 OG SER A 56 -1.409 3.255 -7.077 1.00 0.00 O ATOM 0 H SER A 56 -3.929 1.991 -4.437 1.00 0.00 H new ATOM 0 HA SER A 56 -1.806 3.802 -4.491 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.990 1.714 -5.842 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.276 2.436 -6.790 1.00 0.00 H new ATOM 0 HG SER A 56 -1.206 2.644 -7.816 1.00 0.00 H new ATOM 850 N GLN A 57 -4.592 4.917 -5.816 1.00 0.00 N ATOM 851 CA GLN A 57 -5.260 6.111 -6.321 1.00 0.00 C ATOM 852 C GLN A 57 -5.480 7.126 -5.203 1.00 0.00 C ATOM 853 O GLN A 57 -5.376 8.334 -5.418 1.00 0.00 O ATOM 854 CB GLN A 57 -6.600 5.741 -6.960 1.00 0.00 C ATOM 855 CG GLN A 57 -6.468 4.804 -8.150 1.00 0.00 C ATOM 856 CD GLN A 57 -5.840 5.477 -9.355 1.00 0.00 C ATOM 857 OE1 GLN A 57 -4.632 5.383 -9.574 1.00 0.00 O ATOM 858 NE2 GLN A 57 -6.660 6.162 -10.144 1.00 0.00 N ATOM 0 H GLN A 57 -5.209 4.119 -5.667 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.618 6.563 -7.077 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -7.235 5.273 -6.208 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.105 6.653 -7.280 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.865 3.942 -7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.454 4.427 -8.422 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -7.655 6.213 -9.924 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.295 6.637 -10.970 1.00 0.00 H new ATOM 867 N LEU A 58 -5.785 6.627 -4.010 1.00 0.00 N ATOM 868 CA LEU A 58 -6.020 7.490 -2.858 1.00 0.00 C ATOM 869 C LEU A 58 -4.771 8.297 -2.518 1.00 0.00 C ATOM 870 O LEU A 58 -4.847 9.497 -2.252 1.00 0.00 O ATOM 871 CB LEU A 58 -6.445 6.655 -1.649 1.00 0.00 C ATOM 872 CG LEU A 58 -6.704 7.429 -0.356 1.00 0.00 C ATOM 873 CD1 LEU A 58 -8.031 8.168 -0.432 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.682 6.490 0.841 1.00 0.00 C ATOM 0 H LEU A 58 -5.875 5.630 -3.815 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.821 8.184 -3.113 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.352 6.110 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.671 5.912 -1.455 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.909 8.164 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.198 8.713 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.009 8.870 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.838 7.451 -0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.868 7.058 1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.455 5.731 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.707 6.007 0.907 1.00 0.00 H new ATOM 886 N PHE A 59 -3.621 7.632 -2.532 1.00 0.00 N ATOM 887 CA PHE A 59 -2.354 8.287 -2.227 1.00 0.00 C ATOM 888 C PHE A 59 -1.546 8.528 -3.499 1.00 0.00 C ATOM 889 O PHE A 59 -0.326 8.361 -3.514 1.00 0.00 O ATOM 890 CB PHE A 59 -1.541 7.441 -1.245 1.00 0.00 C ATOM 891 CG PHE A 59 -2.259 7.164 0.045 1.00 0.00 C ATOM 892 CD1 PHE A 59 -2.969 8.166 0.687 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.224 5.902 0.615 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.629 7.914 1.874 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.883 5.644 1.803 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.587 6.651 2.432 1.00 0.00 C ATOM 0 H PHE A 59 -3.540 6.639 -2.751 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.574 9.251 -1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.285 6.494 -1.720 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.603 7.952 -1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.007 9.155 0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.676 5.110 0.126 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.178 8.704 2.366 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.847 4.656 2.238 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.104 6.452 3.359 1.00 0.00 H new ATOM 906 N HIS A 60 -2.236 8.922 -4.565 1.00 0.00 N ATOM 907 CA HIS A 60 -1.583 9.186 -5.842 1.00 0.00 C ATOM 908 C HIS A 60 -0.538 10.289 -5.701 1.00 0.00 C ATOM 909 O HIS A 60 0.400 10.373 -6.493 1.00 0.00 O ATOM 910 CB HIS A 60 -2.618 9.580 -6.896 1.00 0.00 C ATOM 911 CG HIS A 60 -3.423 10.787 -6.523 1.00 0.00 C ATOM 912 ND1 HIS A 60 -4.038 11.599 -7.453 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.714 11.317 -5.312 1.00 0.00 C ATOM 914 CE1 HIS A 60 -4.671 12.577 -6.830 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.490 12.429 -5.530 1.00 0.00 N ATOM 0 H HIS A 60 -3.246 9.065 -4.570 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.080 8.273 -6.160 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.108 9.771 -7.840 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.293 8.740 -7.062 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.395 10.936 -4.353 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.240 13.364 -7.303 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.866 13.041 -4.806 1.00 0.00 H new ATOM 924 N GLU A 61 -0.708 11.132 -4.687 1.00 0.00 N ATOM 925 CA GLU A 61 0.220 12.230 -4.444 1.00 0.00 C ATOM 926 C GLU A 61 1.359 11.788 -3.530 1.00 0.00 C ATOM 927 O GLU A 61 2.363 12.486 -3.389 1.00 0.00 O ATOM 928 CB GLU A 61 -0.515 13.420 -3.822 1.00 0.00 C ATOM 929 CG GLU A 61 -1.369 14.194 -4.813 1.00 0.00 C ATOM 930 CD GLU A 61 -1.859 15.515 -4.253 1.00 0.00 C ATOM 931 OE1 GLU A 61 -2.213 15.556 -3.056 1.00 0.00 O ATOM 932 OE2 GLU A 61 -1.890 16.506 -5.012 1.00 0.00 O ATOM 0 H GLU A 61 -1.479 11.076 -4.021 1.00 0.00 H new ATOM 0 HA GLU A 61 0.643 12.533 -5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.149 13.061 -3.011 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.216 14.097 -3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.791 14.379 -5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.226 13.585 -5.101 1.00 0.00 H new ATOM 939 N HIS A 62 1.194 10.623 -2.911 1.00 0.00 N ATOM 940 CA HIS A 62 2.208 10.087 -2.010 1.00 0.00 C ATOM 941 C HIS A 62 2.728 8.744 -2.515 1.00 0.00 C ATOM 942 O HIS A 62 2.279 7.678 -2.091 1.00 0.00 O ATOM 943 CB HIS A 62 1.637 9.928 -0.601 1.00 0.00 C ATOM 944 CG HIS A 62 0.852 11.117 -0.136 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.297 11.973 0.850 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.353 11.590 -0.528 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.397 12.921 1.045 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.614 12.712 0.220 1.00 0.00 N ATOM 0 H HIS A 62 0.369 10.033 -3.017 1.00 0.00 H new ATOM 0 HA HIS A 62 3.039 10.791 -1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.996 9.047 -0.575 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.456 9.748 0.096 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.991 11.164 -1.288 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.475 13.729 1.757 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.452 13.290 0.150 1.00 0.00 H new ATOM 957 N PRO A 63 3.695 8.794 -3.443 1.00 0.00 N ATOM 958 CA PRO A 63 4.296 7.590 -4.025 1.00 0.00 C ATOM 959 C PRO A 63 5.160 6.831 -3.024 1.00 0.00 C ATOM 960 O PRO A 63 5.447 5.648 -3.209 1.00 0.00 O ATOM 961 CB PRO A 63 5.157 8.140 -5.166 1.00 0.00 C ATOM 962 CG PRO A 63 5.474 9.538 -4.760 1.00 0.00 C ATOM 963 CD PRO A 63 4.277 10.029 -3.994 1.00 0.00 C ATOM 0 HA PRO A 63 3.541 6.873 -4.349 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.064 7.550 -5.297 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.621 8.115 -6.115 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.372 9.571 -4.143 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.663 10.164 -5.632 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.562 10.725 -3.206 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.572 10.551 -4.641 1.00 0.00 H new ATOM 971 N ASP A 64 5.570 7.517 -1.964 1.00 0.00 N ATOM 972 CA ASP A 64 6.401 6.906 -0.932 1.00 0.00 C ATOM 973 C ASP A 64 5.576 5.968 -0.056 1.00 0.00 C ATOM 974 O ASP A 64 6.114 5.056 0.573 1.00 0.00 O ATOM 975 CB ASP A 64 7.056 7.986 -0.069 1.00 0.00 C ATOM 976 CG ASP A 64 8.357 8.490 -0.662 1.00 0.00 C ATOM 977 OD1 ASP A 64 9.182 7.651 -1.082 1.00 0.00 O ATOM 978 OD2 ASP A 64 8.551 9.722 -0.706 1.00 0.00 O ATOM 0 H ASP A 64 5.341 8.497 -1.796 1.00 0.00 H new ATOM 0 HA ASP A 64 7.180 6.324 -1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.366 8.821 0.048 1.00 0.00 H new ATOM 0 HB3 ASP A 64 7.245 7.586 0.927 1.00 0.00 H new ATOM 983 N LEU A 65 4.268 6.199 -0.018 1.00 0.00 N ATOM 984 CA LEU A 65 3.369 5.376 0.782 1.00 0.00 C ATOM 985 C LEU A 65 2.882 4.170 -0.014 1.00 0.00 C ATOM 986 O LEU A 65 2.875 3.045 0.486 1.00 0.00 O ATOM 987 CB LEU A 65 2.174 6.204 1.257 1.00 0.00 C ATOM 988 CG LEU A 65 2.358 6.953 2.577 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.240 7.964 2.778 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.411 5.975 3.742 1.00 0.00 C ATOM 0 H LEU A 65 3.807 6.950 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 65 3.922 5.016 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.929 6.930 0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.314 5.541 1.355 1.00 0.00 H new ATOM 0 HG LEU A 65 3.304 7.492 2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.388 8.487 3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.249 8.684 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.281 7.447 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.542 6.526 4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.481 5.408 3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.248 5.290 3.604 1.00 0.00 H new ATOM 1002 N ILE A 66 2.477 4.412 -1.256 1.00 0.00 N ATOM 1003 CA ILE A 66 1.992 3.345 -2.123 1.00 0.00 C ATOM 1004 C ILE A 66 2.996 2.200 -2.200 1.00 0.00 C ATOM 1005 O ILE A 66 2.617 1.031 -2.282 1.00 0.00 O ATOM 1006 CB ILE A 66 1.708 3.860 -3.546 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.688 5.000 -3.505 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.209 2.727 -4.430 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.507 5.696 -4.836 1.00 0.00 C ATOM 0 H ILE A 66 2.475 5.338 -1.685 1.00 0.00 H new ATOM 0 HA ILE A 66 1.062 2.981 -1.685 1.00 0.00 H new ATOM 0 HB ILE A 66 2.636 4.243 -3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.273 4.605 -3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.003 5.732 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.013 3.107 -5.433 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.966 1.944 -4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.290 2.316 -4.011 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.230 6.492 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.458 6.121 -5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.162 4.977 -5.579 1.00 0.00 H new ATOM 1021 N VAL A 67 4.280 2.543 -2.171 1.00 0.00 N ATOM 1022 CA VAL A 67 5.340 1.544 -2.235 1.00 0.00 C ATOM 1023 C VAL A 67 5.489 0.815 -0.904 1.00 0.00 C ATOM 1024 O VAL A 67 5.697 -0.397 -0.868 1.00 0.00 O ATOM 1025 CB VAL A 67 6.690 2.181 -2.612 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.803 1.145 -2.560 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.610 2.821 -3.990 1.00 0.00 C ATOM 0 H VAL A 67 4.611 3.505 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 67 5.055 0.830 -3.008 1.00 0.00 H new ATOM 0 HB VAL A 67 6.919 2.961 -1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.749 1.614 -2.829 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.874 0.738 -1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.584 0.340 -3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.573 3.267 -4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.358 2.061 -4.730 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.842 3.594 -3.988 1.00 0.00 H new ATOM 1037 N GLY A 68 5.379 1.563 0.190 1.00 0.00 N ATOM 1038 CA GLY A 68 5.504 0.971 1.509 1.00 0.00 C ATOM 1039 C GLY A 68 4.393 -0.016 1.809 1.00 0.00 C ATOM 1040 O GLY A 68 4.640 -1.094 2.351 1.00 0.00 O ATOM 0 H GLY A 68 5.206 2.568 0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.466 0.465 1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.497 1.761 2.260 1.00 0.00 H new ATOM 1044 N PHE A 69 3.165 0.352 1.457 1.00 0.00 N ATOM 1045 CA PHE A 69 2.012 -0.508 1.694 1.00 0.00 C ATOM 1046 C PHE A 69 2.352 -1.967 1.404 1.00 0.00 C ATOM 1047 O PHE A 69 1.969 -2.865 2.152 1.00 0.00 O ATOM 1048 CB PHE A 69 0.832 -0.066 0.826 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.361 -0.973 0.928 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -1.313 -0.778 1.915 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.529 -2.021 0.037 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -2.412 -1.611 2.012 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.626 -2.856 0.128 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.568 -2.652 1.118 1.00 0.00 C ATOM 0 H PHE A 69 2.943 1.240 1.007 1.00 0.00 H new ATOM 0 HA PHE A 69 1.735 -0.420 2.745 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.537 0.943 1.115 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.154 -0.019 -0.214 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -1.195 0.034 2.617 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.206 -2.187 -0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.148 -1.448 2.786 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.747 -3.668 -0.574 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.425 -3.305 1.193 1.00 0.00 H new ATOM 1064 N ASN A 70 3.075 -2.194 0.312 1.00 0.00 N ATOM 1065 CA ASN A 70 3.467 -3.543 -0.079 1.00 0.00 C ATOM 1066 C ASN A 70 4.784 -3.940 0.582 1.00 0.00 C ATOM 1067 O ASN A 70 5.051 -5.122 0.797 1.00 0.00 O ATOM 1068 CB ASN A 70 3.598 -3.638 -1.600 1.00 0.00 C ATOM 1069 CG ASN A 70 2.295 -3.333 -2.313 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.231 -3.809 -1.916 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.372 -2.536 -3.372 1.00 0.00 N ATOM 0 H ASN A 70 3.401 -1.461 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 70 2.691 -4.231 0.256 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.366 -2.943 -1.940 1.00 0.00 H new ATOM 0 HB3 ASN A 70 3.932 -4.640 -1.871 1.00 0.00 H new ATOM 0 HD21 ASN A 70 1.528 -2.296 -3.892 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.275 -2.164 -3.666 1.00 0.00 H new ATOM 1078 N ALA A 71 5.602 -2.944 0.902 1.00 0.00 N ATOM 1079 CA ALA A 71 6.890 -3.188 1.541 1.00 0.00 C ATOM 1080 C ALA A 71 6.710 -3.838 2.909 1.00 0.00 C ATOM 1081 O ALA A 71 7.439 -4.762 3.269 1.00 0.00 O ATOM 1082 CB ALA A 71 7.670 -1.888 1.670 1.00 0.00 C ATOM 0 H ALA A 71 5.396 -1.960 0.730 1.00 0.00 H new ATOM 0 HA ALA A 71 7.455 -3.877 0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.629 -2.085 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 71 7.839 -1.465 0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.102 -1.181 2.274 1.00 0.00 H new ATOM 1088 N PHE A 72 5.734 -3.348 3.667 1.00 0.00 N ATOM 1089 CA PHE A 72 5.460 -3.880 4.997 1.00 0.00 C ATOM 1090 C PHE A 72 4.602 -5.139 4.912 1.00 0.00 C ATOM 1091 O PHE A 72 4.959 -6.185 5.457 1.00 0.00 O ATOM 1092 CB PHE A 72 4.756 -2.826 5.855 1.00 0.00 C ATOM 1093 CG PHE A 72 3.258 -2.874 5.755 1.00 0.00 C ATOM 1094 CD1 PHE A 72 2.598 -2.214 4.731 1.00 0.00 C ATOM 1095 CD2 PHE A 72 2.510 -3.579 6.684 1.00 0.00 C ATOM 1096 CE1 PHE A 72 1.220 -2.256 4.635 1.00 0.00 C ATOM 1097 CE2 PHE A 72 1.132 -3.625 6.593 1.00 0.00 C ATOM 1098 CZ PHE A 72 0.486 -2.962 5.568 1.00 0.00 C ATOM 0 H PHE A 72 5.120 -2.584 3.383 1.00 0.00 H new ATOM 0 HA PHE A 72 6.411 -4.140 5.461 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.047 -2.963 6.896 1.00 0.00 H new ATOM 0 HB3 PHE A 72 5.101 -1.836 5.556 1.00 0.00 H new ATOM 0 HD1 PHE A 72 3.167 -1.660 3.999 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.010 -4.098 7.488 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.718 -1.738 3.832 1.00 0.00 H new ATOM 0 HE2 PHE A 72 0.560 -4.179 7.323 1.00 0.00 H new ATOM 0 HZ PHE A 72 -0.591 -2.996 5.496 1.00 0.00 H new ATOM 1108 N LEU A 73 3.470 -5.031 4.226 1.00 0.00 N ATOM 1109 CA LEU A 73 2.559 -6.160 4.070 1.00 0.00 C ATOM 1110 C LEU A 73 3.330 -7.445 3.783 1.00 0.00 C ATOM 1111 O LEU A 73 4.203 -7.494 2.917 1.00 0.00 O ATOM 1112 CB LEU A 73 1.564 -5.886 2.941 1.00 0.00 C ATOM 1113 CG LEU A 73 0.737 -7.083 2.470 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -0.397 -7.364 3.443 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.193 -6.837 1.070 1.00 0.00 C ATOM 0 H LEU A 73 3.161 -4.173 3.769 1.00 0.00 H new ATOM 0 HA LEU A 73 2.012 -6.286 5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 73 0.880 -5.103 3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.114 -5.491 2.087 1.00 0.00 H new ATOM 0 HG LEU A 73 1.385 -7.959 2.438 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.975 -8.219 3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.015 -7.585 4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.045 -6.490 3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.393 -7.699 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.440 -5.950 1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.022 -6.686 0.379 1.00 0.00 H new