USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 490 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 31 MET CE :methyl -171:sc= 0 (180deg=0) USER MOD Set 1.2: A 77 MET CE :methyl 151:sc= -2.11 (180deg=-2.98!) USER MOD Set 2.1: A 48 GLN : amide:sc= -3.75! K(o=-3.4!,f=-1.4) USER MOD Set 2.2: A 66 THR OG1 : rot 118:sc= 0.313 USER MOD Set 3.1: A 56 LYS NZ :NH3+ -144:sc= 0.255 (180deg=-0.0528) USER MOD Set 3.2: A 62 TYR OH : rot 180:sc= 0.242 USER MOD Single : A 26 TYR OH : rot -49:sc= -0.972 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.27 USER MOD Single : A 32 SER OG : rot 108:sc= -0.369 USER MOD Single : A 34 ASN : amide:sc= -6.32! K(o=-6.3!,f=-1.2) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.0848 USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 75 CYS SG : rot -21:sc= 0.772 USER MOD Single : A 76 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 17 -8.650 -7.497 2.784 1.00 0.00 N ATOM 187 CA ALA A 17 -7.711 -6.385 2.710 1.00 0.00 C ATOM 188 C ALA A 17 -8.352 -5.092 3.201 1.00 0.00 C ATOM 189 O ALA A 17 -9.223 -4.529 2.538 1.00 0.00 O ATOM 190 CB ALA A 17 -7.203 -6.217 1.286 1.00 0.00 C ATOM 0 HA ALA A 17 -6.866 -6.611 3.361 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.503 -5.383 1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.699 -7.130 0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.043 -6.018 0.621 1.00 0.00 H new ATOM 196 N ARG A 18 -7.915 -4.626 4.367 1.00 0.00 N ATOM 197 CA ARG A 18 -8.448 -3.400 4.948 1.00 0.00 C ATOM 198 C ARG A 18 -8.153 -2.201 4.052 1.00 0.00 C ATOM 199 O ARG A 18 -6.993 -1.857 3.821 1.00 0.00 O ATOM 200 CB ARG A 18 -7.854 -3.169 6.339 1.00 0.00 C ATOM 201 CG ARG A 18 -8.336 -4.166 7.380 1.00 0.00 C ATOM 202 CD ARG A 18 -8.080 -3.664 8.793 1.00 0.00 C ATOM 203 NE ARG A 18 -6.730 -3.983 9.250 1.00 0.00 N ATOM 204 CZ ARG A 18 -6.333 -5.210 9.571 1.00 0.00 C ATOM 205 NH1 ARG A 18 -7.179 -6.227 9.484 1.00 0.00 N ATOM 206 NH2 ARG A 18 -5.089 -5.421 9.979 1.00 0.00 N ATOM 0 H ARG A 18 -7.193 -5.079 4.927 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.529 -3.509 5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.767 -3.221 6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.106 -2.161 6.669 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.402 -4.348 7.245 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.829 -5.120 7.234 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.229 -2.585 8.827 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.807 -4.108 9.473 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.055 -3.222 9.327 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.137 -6.068 9.170 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.872 -7.168 9.731 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.435 -4.641 10.047 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.786 -6.363 10.225 1.00 0.00 H new ATOM 220 N ILE A 19 -9.209 -1.570 3.549 1.00 0.00 N ATOM 221 CA ILE A 19 -9.062 -0.410 2.679 1.00 0.00 C ATOM 222 C ILE A 19 -8.831 0.860 3.491 1.00 0.00 C ATOM 223 O ILE A 19 -9.665 1.248 4.308 1.00 0.00 O ATOM 224 CB ILE A 19 -10.301 -0.216 1.786 1.00 0.00 C ATOM 225 CG1 ILE A 19 -10.658 -1.526 1.079 1.00 0.00 C ATOM 226 CG2 ILE A 19 -10.055 0.890 0.771 1.00 0.00 C ATOM 227 CD1 ILE A 19 -9.680 -1.910 -0.009 1.00 0.00 C ATOM 0 H ILE A 19 -10.175 -1.843 3.729 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.194 -0.597 2.047 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.142 0.076 2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.702 -2.327 1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.654 -1.436 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.940 1.015 0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.845 1.823 1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.204 0.626 0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.995 -2.848 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.653 -1.127 -0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.686 -2.032 0.422 1.00 0.00 H new ATOM 239 N PHE A 20 -7.692 1.505 3.258 1.00 0.00 N ATOM 240 CA PHE A 20 -7.350 2.733 3.967 1.00 0.00 C ATOM 241 C PHE A 20 -7.033 3.857 2.985 1.00 0.00 C ATOM 242 O PHE A 20 -6.237 3.684 2.062 1.00 0.00 O ATOM 243 CB PHE A 20 -6.155 2.496 4.893 1.00 0.00 C ATOM 244 CG PHE A 20 -6.545 2.046 6.272 1.00 0.00 C ATOM 245 CD1 PHE A 20 -7.205 0.842 6.461 1.00 0.00 C ATOM 246 CD2 PHE A 20 -6.253 2.827 7.378 1.00 0.00 C ATOM 247 CE1 PHE A 20 -7.564 0.424 7.728 1.00 0.00 C ATOM 248 CE2 PHE A 20 -6.611 2.414 8.648 1.00 0.00 C ATOM 249 CZ PHE A 20 -7.268 1.212 8.823 1.00 0.00 C ATOM 0 H PHE A 20 -6.991 1.198 2.584 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.211 3.030 4.566 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.502 1.746 4.446 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.577 3.417 4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.441 0.223 5.608 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.740 3.768 7.247 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -8.075 -0.518 7.862 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.377 3.031 9.503 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.550 0.889 9.814 1.00 0.00 H new ATOM 259 N VAL A 21 -7.662 5.010 3.191 1.00 0.00 N ATOM 260 CA VAL A 21 -7.447 6.163 2.326 1.00 0.00 C ATOM 261 C VAL A 21 -6.435 7.127 2.936 1.00 0.00 C ATOM 262 O VAL A 21 -6.292 7.203 4.156 1.00 0.00 O ATOM 263 CB VAL A 21 -8.763 6.919 2.061 1.00 0.00 C ATOM 264 CG1 VAL A 21 -9.065 7.881 3.199 1.00 0.00 C ATOM 265 CG2 VAL A 21 -8.695 7.656 0.732 1.00 0.00 C ATOM 0 H VAL A 21 -8.325 5.170 3.950 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.058 5.782 1.382 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.574 6.193 2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.998 8.406 2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.159 7.324 4.131 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.254 8.604 3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.633 8.185 0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.874 8.372 0.755 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.530 6.940 -0.073 1.00 0.00 H new ATOM 275 N ALA A 22 -5.735 7.862 2.078 1.00 0.00 N ATOM 276 CA ALA A 22 -4.737 8.823 2.532 1.00 0.00 C ATOM 277 C ALA A 22 -5.372 10.180 2.817 1.00 0.00 C ATOM 278 O ALA A 22 -5.997 10.781 1.942 1.00 0.00 O ATOM 279 CB ALA A 22 -3.630 8.963 1.498 1.00 0.00 C ATOM 0 H ALA A 22 -5.841 7.810 1.065 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.306 8.450 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.892 9.684 1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.150 7.996 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.054 9.309 0.556 1.00 0.00 H new ATOM 285 N LEU A 23 -5.209 10.658 4.046 1.00 0.00 N ATOM 286 CA LEU A 23 -5.768 11.944 4.447 1.00 0.00 C ATOM 287 C LEU A 23 -4.828 13.086 4.072 1.00 0.00 C ATOM 288 O LEU A 23 -5.232 14.248 4.030 1.00 0.00 O ATOM 289 CB LEU A 23 -6.033 11.960 5.953 1.00 0.00 C ATOM 290 CG LEU A 23 -6.822 10.774 6.508 1.00 0.00 C ATOM 291 CD1 LEU A 23 -6.830 10.803 8.029 1.00 0.00 C ATOM 292 CD2 LEU A 23 -8.244 10.778 5.966 1.00 0.00 C ATOM 0 H LEU A 23 -4.694 10.174 4.782 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.710 12.084 3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.074 12.007 6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.572 12.875 6.197 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.334 9.855 6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.396 9.951 8.406 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.806 10.751 8.399 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.293 11.728 8.373 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.790 9.927 6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.742 11.702 6.259 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.219 10.708 4.879 1.00 0.00 H new ATOM 304 N PHE A 24 -3.572 12.747 3.799 1.00 0.00 N ATOM 305 CA PHE A 24 -2.575 13.743 3.426 1.00 0.00 C ATOM 306 C PHE A 24 -1.436 13.104 2.638 1.00 0.00 C ATOM 307 O PHE A 24 -1.057 11.960 2.890 1.00 0.00 O ATOM 308 CB PHE A 24 -2.021 14.433 4.675 1.00 0.00 C ATOM 309 CG PHE A 24 -3.072 14.749 5.700 1.00 0.00 C ATOM 310 CD1 PHE A 24 -3.829 15.905 5.602 1.00 0.00 C ATOM 311 CD2 PHE A 24 -3.302 13.890 6.763 1.00 0.00 C ATOM 312 CE1 PHE A 24 -4.797 16.199 6.544 1.00 0.00 C ATOM 313 CE2 PHE A 24 -4.269 14.178 7.708 1.00 0.00 C ATOM 314 CZ PHE A 24 -5.016 15.335 7.599 1.00 0.00 C ATOM 0 H PHE A 24 -3.221 11.790 3.829 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.060 14.486 2.793 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.263 13.793 5.128 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.523 15.357 4.380 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.661 16.585 4.780 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.719 12.985 6.854 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.381 17.103 6.455 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.440 13.499 8.530 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.770 15.564 8.338 1.00 0.00 H new ATOM 324 N ASP A 25 -0.895 13.850 1.681 1.00 0.00 N ATOM 325 CA ASP A 25 0.201 13.358 0.855 1.00 0.00 C ATOM 326 C ASP A 25 1.364 12.884 1.721 1.00 0.00 C ATOM 327 O ASP A 25 1.806 13.591 2.627 1.00 0.00 O ATOM 328 CB ASP A 25 0.676 14.450 -0.104 1.00 0.00 C ATOM 329 CG ASP A 25 -0.473 15.255 -0.680 1.00 0.00 C ATOM 330 OD1 ASP A 25 -0.863 16.264 -0.055 1.00 0.00 O ATOM 331 OD2 ASP A 25 -0.982 14.876 -1.755 1.00 0.00 O ATOM 0 H ASP A 25 -1.198 14.798 1.458 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.166 12.511 0.275 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.357 15.119 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.241 13.995 -0.918 1.00 0.00 H new ATOM 336 N TYR A 26 1.855 11.682 1.437 1.00 0.00 N ATOM 337 CA TYR A 26 2.964 11.112 2.193 1.00 0.00 C ATOM 338 C TYR A 26 4.227 11.045 1.339 1.00 0.00 C ATOM 339 O TYR A 26 4.232 10.444 0.265 1.00 0.00 O ATOM 340 CB TYR A 26 2.601 9.714 2.696 1.00 0.00 C ATOM 341 CG TYR A 26 3.715 9.037 3.461 1.00 0.00 C ATOM 342 CD1 TYR A 26 4.653 9.781 4.165 1.00 0.00 C ATOM 343 CD2 TYR A 26 3.830 7.652 3.479 1.00 0.00 C ATOM 344 CE1 TYR A 26 5.674 9.167 4.865 1.00 0.00 C ATOM 345 CE2 TYR A 26 4.847 7.029 4.177 1.00 0.00 C ATOM 346 CZ TYR A 26 5.766 7.791 4.868 1.00 0.00 C ATOM 347 OH TYR A 26 6.781 7.174 5.564 1.00 0.00 O ATOM 0 H TYR A 26 1.503 11.084 0.689 1.00 0.00 H new ATOM 0 HA TYR A 26 3.158 11.759 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.722 9.785 3.337 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.325 9.091 1.845 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.583 10.859 4.165 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.112 7.053 2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.395 9.761 5.406 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.922 5.952 4.181 1.00 0.00 H new ATOM 0 HH TYR A 26 7.636 7.594 5.336 1.00 0.00 H new ATOM 357 N ASP A 27 5.296 11.665 1.826 1.00 0.00 N ATOM 358 CA ASP A 27 6.566 11.676 1.111 1.00 0.00 C ATOM 359 C ASP A 27 7.701 11.198 2.011 1.00 0.00 C ATOM 360 O ASP A 27 8.278 11.963 2.784 1.00 0.00 O ATOM 361 CB ASP A 27 6.870 13.081 0.588 1.00 0.00 C ATOM 362 CG ASP A 27 7.765 13.063 -0.635 1.00 0.00 C ATOM 363 OD1 ASP A 27 8.987 12.860 -0.473 1.00 0.00 O ATOM 364 OD2 ASP A 27 7.245 13.252 -1.755 1.00 0.00 O ATOM 0 H ASP A 27 5.308 12.167 2.714 1.00 0.00 H new ATOM 0 HA ASP A 27 6.484 10.992 0.266 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.935 13.584 0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.348 13.663 1.376 1.00 0.00 H new ATOM 369 N PRO A 28 8.030 9.901 1.911 1.00 0.00 N ATOM 370 CA PRO A 28 9.098 9.292 2.709 1.00 0.00 C ATOM 371 C PRO A 28 10.482 9.776 2.292 1.00 0.00 C ATOM 372 O PRO A 28 11.452 9.635 3.038 1.00 0.00 O ATOM 373 CB PRO A 28 8.946 7.796 2.421 1.00 0.00 C ATOM 374 CG PRO A 28 8.290 7.732 1.085 1.00 0.00 C ATOM 375 CD PRO A 28 7.386 8.931 1.010 1.00 0.00 C ATOM 0 HA PRO A 28 9.014 9.548 3.765 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.914 7.294 2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.340 7.306 3.183 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.030 7.751 0.285 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.723 6.808 0.973 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.312 9.315 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.373 8.692 1.335 1.00 0.00 H new ATOM 383 N LEU A 29 10.568 10.348 1.096 1.00 0.00 N ATOM 384 CA LEU A 29 11.835 10.855 0.579 1.00 0.00 C ATOM 385 C LEU A 29 12.233 12.147 1.285 1.00 0.00 C ATOM 386 O LEU A 29 13.418 12.425 1.472 1.00 0.00 O ATOM 387 CB LEU A 29 11.734 11.094 -0.929 1.00 0.00 C ATOM 388 CG LEU A 29 11.051 9.992 -1.739 1.00 0.00 C ATOM 389 CD1 LEU A 29 11.063 10.334 -3.221 1.00 0.00 C ATOM 390 CD2 LEU A 29 11.729 8.652 -1.494 1.00 0.00 C ATOM 0 H LEU A 29 9.776 10.472 0.466 1.00 0.00 H new ATOM 0 HA LEU A 29 12.604 10.106 0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.193 12.026 -1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.741 11.236 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 29 10.014 9.917 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.573 9.538 -3.782 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.532 11.272 -3.382 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.093 10.437 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.230 7.879 -2.079 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.775 8.714 -1.793 1.00 0.00 H new ATOM 0 HD23 LEU A 29 11.668 8.402 -0.435 1.00 0.00 H new ATOM 402 N THR A 30 11.235 12.933 1.678 1.00 0.00 N ATOM 403 CA THR A 30 11.481 14.195 2.364 1.00 0.00 C ATOM 404 C THR A 30 11.136 14.091 3.846 1.00 0.00 C ATOM 405 O THR A 30 11.920 14.493 4.704 1.00 0.00 O ATOM 406 CB THR A 30 10.667 15.343 1.739 1.00 0.00 C ATOM 407 OG1 THR A 30 9.269 15.129 1.960 1.00 0.00 O ATOM 408 CG2 THR A 30 10.938 15.447 0.245 1.00 0.00 C ATOM 0 H THR A 30 10.249 12.717 1.533 1.00 0.00 H new ATOM 0 HA THR A 30 12.544 14.412 2.255 1.00 0.00 H new ATOM 0 HB THR A 30 10.971 16.275 2.214 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.758 15.864 1.561 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.352 16.265 -0.175 1.00 0.00 H new ATOM 0 HG22 THR A 30 11.998 15.638 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.658 14.513 -0.242 1.00 0.00 H new ATOM 416 N MET A 31 9.959 13.548 4.138 1.00 0.00 N ATOM 417 CA MET A 31 9.512 13.390 5.517 1.00 0.00 C ATOM 418 C MET A 31 10.509 12.561 6.320 1.00 0.00 C ATOM 419 O MET A 31 11.038 13.019 7.332 1.00 0.00 O ATOM 420 CB MET A 31 8.133 12.728 5.555 1.00 0.00 C ATOM 421 CG MET A 31 7.022 13.605 5.002 1.00 0.00 C ATOM 422 SD MET A 31 5.401 13.173 5.662 1.00 0.00 S ATOM 423 CE MET A 31 4.340 14.218 4.667 1.00 0.00 C ATOM 0 H MET A 31 9.298 13.210 3.439 1.00 0.00 H new ATOM 0 HA MET A 31 9.445 14.380 5.967 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.169 11.799 4.985 1.00 0.00 H new ATOM 0 HB3 MET A 31 7.895 12.461 6.585 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.238 14.648 5.234 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.002 13.518 3.916 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.324 14.186 5.061 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.708 15.243 4.696 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.341 13.862 3.637 1.00 0.00 H new ATOM 433 N SER A 32 10.761 11.339 5.862 1.00 0.00 N ATOM 434 CA SER A 32 11.692 10.445 6.540 1.00 0.00 C ATOM 435 C SER A 32 13.078 11.075 6.636 1.00 0.00 C ATOM 436 O SER A 32 13.554 11.732 5.710 1.00 0.00 O ATOM 437 CB SER A 32 11.776 9.107 5.803 1.00 0.00 C ATOM 438 OG SER A 32 12.127 8.058 6.689 1.00 0.00 O ATOM 0 H SER A 32 10.333 10.945 5.024 1.00 0.00 H new ATOM 0 HA SER A 32 11.321 10.272 7.550 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.817 8.886 5.334 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.514 9.174 5.004 1.00 0.00 H new ATOM 0 HG SER A 32 11.349 7.482 6.838 1.00 0.00 H new ATOM 444 N PRO A 33 13.742 10.870 7.783 1.00 0.00 N ATOM 445 CA PRO A 33 15.083 11.408 8.028 1.00 0.00 C ATOM 446 C PRO A 33 16.147 10.725 7.176 1.00 0.00 C ATOM 447 O PRO A 33 17.128 11.348 6.773 1.00 0.00 O ATOM 448 CB PRO A 33 15.318 11.115 9.512 1.00 0.00 C ATOM 449 CG PRO A 33 14.445 9.945 9.809 1.00 0.00 C ATOM 450 CD PRO A 33 13.235 10.096 8.929 1.00 0.00 C ATOM 0 HA PRO A 33 15.150 12.465 7.772 1.00 0.00 H new ATOM 0 HB2 PRO A 33 16.366 10.888 9.710 1.00 0.00 H new ATOM 0 HB3 PRO A 33 15.055 11.973 10.131 1.00 0.00 H new ATOM 0 HG2 PRO A 33 14.964 9.009 9.602 1.00 0.00 H new ATOM 0 HG3 PRO A 33 14.162 9.927 10.861 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.841 9.129 8.618 1.00 0.00 H new ATOM 0 HD3 PRO A 33 12.428 10.619 9.442 1.00 0.00 H new ATOM 458 N ASN A 34 15.945 9.439 6.904 1.00 0.00 N ATOM 459 CA ASN A 34 16.888 8.671 6.099 1.00 0.00 C ATOM 460 C ASN A 34 16.206 8.099 4.860 1.00 0.00 C ATOM 461 O ASN A 34 15.147 7.476 4.936 1.00 0.00 O ATOM 462 CB ASN A 34 17.495 7.538 6.930 1.00 0.00 C ATOM 463 CG ASN A 34 18.827 7.067 6.378 1.00 0.00 C ATOM 464 OD1 ASN A 34 19.844 7.100 7.070 1.00 0.00 O ATOM 465 ND2 ASN A 34 18.825 6.624 5.126 1.00 0.00 N ATOM 0 H ASN A 34 15.137 8.908 7.229 1.00 0.00 H new ATOM 0 HA ASN A 34 17.683 9.343 5.776 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.630 7.876 7.957 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.800 6.699 6.959 1.00 0.00 H new ATOM 0 HD21 ASN A 34 19.691 6.293 4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 34 17.957 6.615 4.590 1.00 0.00 H new ATOM 472 N PRO A 35 16.826 8.315 3.691 1.00 0.00 N ATOM 473 CA PRO A 35 16.297 7.828 2.413 1.00 0.00 C ATOM 474 C PRO A 35 16.382 6.310 2.290 1.00 0.00 C ATOM 475 O PRO A 35 15.403 5.650 1.945 1.00 0.00 O ATOM 476 CB PRO A 35 17.201 8.500 1.376 1.00 0.00 C ATOM 477 CG PRO A 35 18.476 8.765 2.100 1.00 0.00 C ATOM 478 CD PRO A 35 18.091 9.049 3.525 1.00 0.00 C ATOM 0 HA PRO A 35 15.239 8.063 2.294 1.00 0.00 H new ATOM 0 HB2 PRO A 35 17.363 7.854 0.513 1.00 0.00 H new ATOM 0 HB3 PRO A 35 16.758 9.424 1.004 1.00 0.00 H new ATOM 0 HG2 PRO A 35 19.145 7.906 2.040 1.00 0.00 H new ATOM 0 HG3 PRO A 35 19.005 9.612 1.662 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.852 8.701 4.224 1.00 0.00 H new ATOM 0 HD3 PRO A 35 17.962 10.117 3.701 1.00 0.00 H new ATOM 486 N ASP A 36 17.559 5.764 2.576 1.00 0.00 N ATOM 487 CA ASP A 36 17.771 4.323 2.500 1.00 0.00 C ATOM 488 C ASP A 36 16.667 3.571 3.236 1.00 0.00 C ATOM 489 O ASP A 36 16.124 2.592 2.727 1.00 0.00 O ATOM 490 CB ASP A 36 19.135 3.955 3.087 1.00 0.00 C ATOM 491 CG ASP A 36 20.274 4.241 2.128 1.00 0.00 C ATOM 492 OD1 ASP A 36 20.133 3.925 0.928 1.00 0.00 O ATOM 493 OD2 ASP A 36 21.306 4.781 2.577 1.00 0.00 O ATOM 0 H ASP A 36 18.380 6.297 2.862 1.00 0.00 H new ATOM 0 HA ASP A 36 17.745 4.032 1.450 1.00 0.00 H new ATOM 0 HB2 ASP A 36 19.292 4.513 4.010 1.00 0.00 H new ATOM 0 HB3 ASP A 36 19.141 2.897 3.349 1.00 0.00 H new ATOM 498 N ALA A 37 16.342 4.035 4.438 1.00 0.00 N ATOM 499 CA ALA A 37 15.303 3.407 5.244 1.00 0.00 C ATOM 500 C ALA A 37 13.914 3.801 4.752 1.00 0.00 C ATOM 501 O ALA A 37 12.936 3.094 4.996 1.00 0.00 O ATOM 502 CB ALA A 37 15.471 3.783 6.709 1.00 0.00 C ATOM 0 H ALA A 37 16.784 4.844 4.875 1.00 0.00 H new ATOM 0 HA ALA A 37 15.404 2.326 5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 37 14.688 3.307 7.299 1.00 0.00 H new ATOM 0 HB2 ALA A 37 16.446 3.447 7.061 1.00 0.00 H new ATOM 0 HB3 ALA A 37 15.399 4.865 6.817 1.00 0.00 H new ATOM 508 N ALA A 38 13.835 4.932 4.059 1.00 0.00 N ATOM 509 CA ALA A 38 12.566 5.418 3.532 1.00 0.00 C ATOM 510 C ALA A 38 11.972 4.430 2.533 1.00 0.00 C ATOM 511 O ALA A 38 10.761 4.406 2.317 1.00 0.00 O ATOM 512 CB ALA A 38 12.751 6.781 2.883 1.00 0.00 C ATOM 0 H ALA A 38 14.635 5.529 3.849 1.00 0.00 H new ATOM 0 HA ALA A 38 11.869 5.516 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.795 7.131 2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 38 13.123 7.489 3.623 1.00 0.00 H new ATOM 0 HB3 ALA A 38 13.468 6.701 2.066 1.00 0.00 H new ATOM 518 N GLU A 39 12.833 3.619 1.927 1.00 0.00 N ATOM 519 CA GLU A 39 12.392 2.631 0.949 1.00 0.00 C ATOM 520 C GLU A 39 11.351 1.694 1.555 1.00 0.00 C ATOM 521 O GLU A 39 10.445 1.228 0.864 1.00 0.00 O ATOM 522 CB GLU A 39 13.585 1.822 0.435 1.00 0.00 C ATOM 523 CG GLU A 39 14.263 2.441 -0.776 1.00 0.00 C ATOM 524 CD GLU A 39 15.261 1.504 -1.428 1.00 0.00 C ATOM 525 OE1 GLU A 39 16.303 1.216 -0.801 1.00 0.00 O ATOM 526 OE2 GLU A 39 15.001 1.058 -2.565 1.00 0.00 O ATOM 0 H GLU A 39 13.839 3.626 2.096 1.00 0.00 H new ATOM 0 HA GLU A 39 11.936 3.162 0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.316 1.719 1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.249 0.817 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.505 2.724 -1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.773 3.356 -0.474 1.00 0.00 H new ATOM 533 N GLU A 40 11.489 1.422 2.849 1.00 0.00 N ATOM 534 CA GLU A 40 10.561 0.540 3.546 1.00 0.00 C ATOM 535 C GLU A 40 9.177 1.174 3.645 1.00 0.00 C ATOM 536 O GLU A 40 8.171 0.476 3.764 1.00 0.00 O ATOM 537 CB GLU A 40 11.087 0.215 4.946 1.00 0.00 C ATOM 538 CG GLU A 40 12.414 -0.525 4.942 1.00 0.00 C ATOM 539 CD GLU A 40 12.253 -2.009 4.674 1.00 0.00 C ATOM 540 OE1 GLU A 40 11.709 -2.714 5.550 1.00 0.00 O ATOM 541 OE2 GLU A 40 12.671 -2.466 3.590 1.00 0.00 O ATOM 0 H GLU A 40 12.234 1.799 3.435 1.00 0.00 H new ATOM 0 HA GLU A 40 10.478 -0.383 2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.200 1.143 5.507 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.346 -0.387 5.472 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.066 -0.091 4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.907 -0.385 5.904 1.00 0.00 H new ATOM 548 N GLU A 41 9.136 2.502 3.596 1.00 0.00 N ATOM 549 CA GLU A 41 7.876 3.231 3.681 1.00 0.00 C ATOM 550 C GLU A 41 7.172 3.261 2.328 1.00 0.00 C ATOM 551 O GLU A 41 7.815 3.361 1.282 1.00 0.00 O ATOM 552 CB GLU A 41 8.119 4.659 4.174 1.00 0.00 C ATOM 553 CG GLU A 41 8.484 4.741 5.646 1.00 0.00 C ATOM 554 CD GLU A 41 9.194 6.033 6.000 1.00 0.00 C ATOM 555 OE1 GLU A 41 9.274 6.924 5.129 1.00 0.00 O ATOM 556 OE2 GLU A 41 9.670 6.153 7.149 1.00 0.00 O ATOM 0 H GLU A 41 9.960 3.094 3.498 1.00 0.00 H new ATOM 0 HA GLU A 41 7.234 2.713 4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.919 5.107 3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.222 5.253 3.997 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.579 4.652 6.246 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.123 3.897 5.906 1.00 0.00 H new ATOM 563 N LEU A 42 5.847 3.172 2.355 1.00 0.00 N ATOM 564 CA LEU A 42 5.053 3.189 1.130 1.00 0.00 C ATOM 565 C LEU A 42 4.417 4.558 0.912 1.00 0.00 C ATOM 566 O LEU A 42 3.449 4.933 1.574 1.00 0.00 O ATOM 567 CB LEU A 42 3.968 2.113 1.188 1.00 0.00 C ATOM 568 CG LEU A 42 3.559 1.500 -0.152 1.00 0.00 C ATOM 569 CD1 LEU A 42 2.386 0.549 0.032 1.00 0.00 C ATOM 570 CD2 LEU A 42 3.211 2.591 -1.154 1.00 0.00 C ATOM 0 H LEU A 42 5.299 3.087 3.211 1.00 0.00 H new ATOM 0 HA LEU A 42 5.718 2.981 0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.314 1.312 1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.082 2.544 1.654 1.00 0.00 H new ATOM 0 HG LEU A 42 4.403 0.932 -0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.109 0.122 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.670 -0.252 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.537 1.094 0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.922 2.136 -2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.383 3.187 -0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.078 3.233 -1.309 1.00 0.00 H new ATOM 582 N PRO A 43 4.972 5.323 -0.040 1.00 0.00 N ATOM 583 CA PRO A 43 4.473 6.661 -0.370 1.00 0.00 C ATOM 584 C PRO A 43 3.113 6.620 -1.058 1.00 0.00 C ATOM 585 O PRO A 43 2.851 5.746 -1.885 1.00 0.00 O ATOM 586 CB PRO A 43 5.538 7.212 -1.323 1.00 0.00 C ATOM 587 CG PRO A 43 6.163 6.004 -1.931 1.00 0.00 C ATOM 588 CD PRO A 43 6.128 4.940 -0.868 1.00 0.00 C ATOM 0 HA PRO A 43 4.322 7.270 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.094 7.854 -2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.274 7.813 -0.789 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.616 5.687 -2.819 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.187 6.210 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.003 3.946 -1.298 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.050 4.922 -0.287 1.00 0.00 H new ATOM 596 N PHE A 44 2.251 7.570 -0.712 1.00 0.00 N ATOM 597 CA PHE A 44 0.916 7.641 -1.296 1.00 0.00 C ATOM 598 C PHE A 44 0.387 9.072 -1.270 1.00 0.00 C ATOM 599 O PHE A 44 0.582 9.802 -0.298 1.00 0.00 O ATOM 600 CB PHE A 44 -0.043 6.718 -0.543 1.00 0.00 C ATOM 601 CG PHE A 44 0.071 6.824 0.951 1.00 0.00 C ATOM 602 CD1 PHE A 44 -0.545 7.860 1.634 1.00 0.00 C ATOM 603 CD2 PHE A 44 0.794 5.888 1.673 1.00 0.00 C ATOM 604 CE1 PHE A 44 -0.441 7.961 3.009 1.00 0.00 C ATOM 605 CE2 PHE A 44 0.901 5.983 3.047 1.00 0.00 C ATOM 606 CZ PHE A 44 0.282 7.020 3.716 1.00 0.00 C ATOM 0 H PHE A 44 2.453 8.301 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 44 0.983 7.315 -2.334 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.066 6.951 -0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.148 5.687 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.113 8.597 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.280 5.074 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.924 8.774 3.530 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.468 5.247 3.597 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.363 7.095 4.790 1.00 0.00 H new ATOM 616 N LYS A 45 -0.282 9.468 -2.348 1.00 0.00 N ATOM 617 CA LYS A 45 -0.841 10.811 -2.451 1.00 0.00 C ATOM 618 C LYS A 45 -2.220 10.878 -1.802 1.00 0.00 C ATOM 619 O LYS A 45 -2.961 9.896 -1.797 1.00 0.00 O ATOM 620 CB LYS A 45 -0.935 11.235 -3.919 1.00 0.00 C ATOM 621 CG LYS A 45 0.412 11.538 -4.552 1.00 0.00 C ATOM 622 CD LYS A 45 0.956 12.879 -4.090 1.00 0.00 C ATOM 623 CE LYS A 45 2.426 13.037 -4.447 1.00 0.00 C ATOM 624 NZ LYS A 45 2.615 13.380 -5.884 1.00 0.00 N ATOM 0 H LYS A 45 -0.450 8.878 -3.163 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.177 11.495 -1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.424 10.443 -4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.569 12.119 -3.993 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.120 10.750 -4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.313 11.539 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.381 13.684 -4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.830 12.972 -3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.868 13.816 -3.827 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.956 12.111 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.630 13.479 -6.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.216 12.624 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.131 14.276 -6.093 1.00 0.00 H new ATOM 638 N GLU A 46 -2.556 12.044 -1.258 1.00 0.00 N ATOM 639 CA GLU A 46 -3.847 12.238 -0.608 1.00 0.00 C ATOM 640 C GLU A 46 -4.979 11.686 -1.469 1.00 0.00 C ATOM 641 O GLU A 46 -4.909 11.712 -2.697 1.00 0.00 O ATOM 642 CB GLU A 46 -4.083 13.723 -0.326 1.00 0.00 C ATOM 643 CG GLU A 46 -5.402 14.008 0.372 1.00 0.00 C ATOM 644 CD GLU A 46 -5.833 15.456 0.237 1.00 0.00 C ATOM 645 OE1 GLU A 46 -6.419 15.804 -0.809 1.00 0.00 O ATOM 646 OE2 GLU A 46 -5.583 16.239 1.177 1.00 0.00 O ATOM 0 H GLU A 46 -1.953 12.867 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.834 11.694 0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.267 14.101 0.289 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.054 14.272 -1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.176 13.362 -0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.311 13.757 1.429 1.00 0.00 H new ATOM 653 N GLY A 47 -6.023 11.185 -0.815 1.00 0.00 N ATOM 654 CA GLY A 47 -7.155 10.633 -1.536 1.00 0.00 C ATOM 655 C GLY A 47 -6.797 9.375 -2.301 1.00 0.00 C ATOM 656 O GLY A 47 -7.450 9.034 -3.287 1.00 0.00 O ATOM 0 H GLY A 47 -6.105 11.152 0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.957 10.411 -0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.539 11.380 -2.231 1.00 0.00 H new ATOM 660 N GLN A 48 -5.757 8.683 -1.847 1.00 0.00 N ATOM 661 CA GLN A 48 -5.313 7.456 -2.498 1.00 0.00 C ATOM 662 C GLN A 48 -5.817 6.229 -1.747 1.00 0.00 C ATOM 663 O GLN A 48 -6.131 6.301 -0.558 1.00 0.00 O ATOM 664 CB GLN A 48 -3.786 7.424 -2.584 1.00 0.00 C ATOM 665 CG GLN A 48 -3.232 6.094 -3.068 1.00 0.00 C ATOM 666 CD GLN A 48 -1.782 6.188 -3.500 1.00 0.00 C ATOM 667 OE1 GLN A 48 -1.445 6.924 -4.427 1.00 0.00 O ATOM 668 NE2 GLN A 48 -0.914 5.440 -2.828 1.00 0.00 N ATOM 0 H GLN A 48 -5.206 8.951 -1.031 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.728 7.438 -3.506 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.452 8.214 -3.257 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.370 7.645 -1.601 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.323 5.356 -2.271 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.834 5.737 -3.904 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.237 4.844 -2.066 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.076 5.462 -3.074 1.00 0.00 H new ATOM 677 N ILE A 49 -5.894 5.103 -2.448 1.00 0.00 N ATOM 678 CA ILE A 49 -6.360 3.859 -1.847 1.00 0.00 C ATOM 679 C ILE A 49 -5.201 2.898 -1.605 1.00 0.00 C ATOM 680 O ILE A 49 -4.334 2.727 -2.462 1.00 0.00 O ATOM 681 CB ILE A 49 -7.411 3.165 -2.733 1.00 0.00 C ATOM 682 CG1 ILE A 49 -8.518 4.150 -3.116 1.00 0.00 C ATOM 683 CG2 ILE A 49 -7.994 1.957 -2.016 1.00 0.00 C ATOM 684 CD1 ILE A 49 -9.555 4.344 -2.032 1.00 0.00 C ATOM 0 H ILE A 49 -5.640 5.026 -3.433 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.817 4.121 -0.893 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.925 2.821 -3.646 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -8.069 5.114 -3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -9.012 3.795 -4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.735 1.477 -2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.197 1.249 -1.790 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.468 2.278 -1.089 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -10.308 5.055 -2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -10.031 3.389 -1.809 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -9.074 4.728 -1.133 1.00 0.00 H new ATOM 696 N ILE A 50 -5.195 2.271 -0.433 1.00 0.00 N ATOM 697 CA ILE A 50 -4.145 1.325 -0.079 1.00 0.00 C ATOM 698 C ILE A 50 -4.729 0.065 0.551 1.00 0.00 C ATOM 699 O ILE A 50 -5.613 0.138 1.405 1.00 0.00 O ATOM 700 CB ILE A 50 -3.129 1.949 0.895 1.00 0.00 C ATOM 701 CG1 ILE A 50 -2.439 3.151 0.246 1.00 0.00 C ATOM 702 CG2 ILE A 50 -2.103 0.912 1.328 1.00 0.00 C ATOM 703 CD1 ILE A 50 -1.828 4.109 1.245 1.00 0.00 C ATOM 0 H ILE A 50 -5.906 2.401 0.287 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.633 1.062 -1.005 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.662 2.295 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.659 2.793 -0.426 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.163 3.689 -0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.392 1.369 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.609 0.085 1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.572 0.538 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.357 4.936 0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.607 4.496 1.901 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.079 3.586 1.840 1.00 0.00 H new ATOM 715 N LYS A 51 -4.229 -1.090 0.126 1.00 0.00 N ATOM 716 CA LYS A 51 -4.698 -2.367 0.651 1.00 0.00 C ATOM 717 C LYS A 51 -3.856 -2.808 1.843 1.00 0.00 C ATOM 718 O LYS A 51 -2.748 -3.320 1.678 1.00 0.00 O ATOM 719 CB LYS A 51 -4.655 -3.437 -0.442 1.00 0.00 C ATOM 720 CG LYS A 51 -5.798 -3.338 -1.437 1.00 0.00 C ATOM 721 CD LYS A 51 -5.814 -4.522 -2.388 1.00 0.00 C ATOM 722 CE LYS A 51 -7.226 -4.846 -2.851 1.00 0.00 C ATOM 723 NZ LYS A 51 -7.237 -5.469 -4.204 1.00 0.00 N ATOM 0 H LYS A 51 -3.498 -1.168 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.728 -2.238 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.710 -3.358 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.675 -4.422 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.745 -3.289 -0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.706 -2.414 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.187 -4.304 -3.253 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.383 -5.393 -1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.697 -5.521 -2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.822 -3.933 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.217 -5.675 -4.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.811 -4.815 -4.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.690 -6.353 -4.183 1.00 0.00 H new ATOM 737 N VAL A 52 -4.388 -2.607 3.045 1.00 0.00 N ATOM 738 CA VAL A 52 -3.685 -2.987 4.265 1.00 0.00 C ATOM 739 C VAL A 52 -3.825 -4.481 4.537 1.00 0.00 C ATOM 740 O VAL A 52 -4.888 -5.064 4.327 1.00 0.00 O ATOM 741 CB VAL A 52 -4.212 -2.203 5.482 1.00 0.00 C ATOM 742 CG1 VAL A 52 -3.791 -2.882 6.777 1.00 0.00 C ATOM 743 CG2 VAL A 52 -3.720 -0.764 5.442 1.00 0.00 C ATOM 0 H VAL A 52 -5.303 -2.183 3.200 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.633 -2.746 4.114 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.301 -2.192 5.442 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.172 -2.314 7.626 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.196 -3.894 6.806 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.703 -2.925 6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.102 -0.225 6.309 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.630 -0.752 5.458 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.075 -0.283 4.530 1.00 0.00 H new ATOM 753 N TYR A 53 -2.744 -5.094 5.006 1.00 0.00 N ATOM 754 CA TYR A 53 -2.744 -6.521 5.306 1.00 0.00 C ATOM 755 C TYR A 53 -2.196 -6.784 6.705 1.00 0.00 C ATOM 756 O TYR A 53 -1.077 -6.391 7.030 1.00 0.00 O ATOM 757 CB TYR A 53 -1.915 -7.281 4.270 1.00 0.00 C ATOM 758 CG TYR A 53 -2.536 -7.299 2.891 1.00 0.00 C ATOM 759 CD1 TYR A 53 -3.738 -7.955 2.658 1.00 0.00 C ATOM 760 CD2 TYR A 53 -1.921 -6.658 1.823 1.00 0.00 C ATOM 761 CE1 TYR A 53 -4.309 -7.974 1.400 1.00 0.00 C ATOM 762 CE2 TYR A 53 -2.485 -6.671 0.562 1.00 0.00 C ATOM 763 CZ TYR A 53 -3.679 -7.330 0.355 1.00 0.00 C ATOM 764 OH TYR A 53 -4.244 -7.346 -0.899 1.00 0.00 O ATOM 0 H TYR A 53 -1.856 -4.625 5.187 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.774 -6.874 5.267 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.925 -6.829 4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.776 -8.307 4.610 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.235 -8.459 3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.986 -6.141 1.981 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.243 -8.490 1.236 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.994 -6.168 -0.258 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.675 -6.846 -1.521 1.00 0.00 H new ATOM 774 N GLY A 54 -2.995 -7.454 7.530 1.00 0.00 N ATOM 775 CA GLY A 54 -2.574 -7.759 8.885 1.00 0.00 C ATOM 776 C GLY A 54 -2.471 -6.521 9.753 1.00 0.00 C ATOM 777 O GLY A 54 -2.317 -5.410 9.246 1.00 0.00 O ATOM 0 H GLY A 54 -3.926 -7.791 7.284 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.282 -8.456 9.334 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.607 -8.261 8.857 1.00 0.00 H new ATOM 781 N ASP A 55 -2.556 -6.712 11.065 1.00 0.00 N ATOM 782 CA ASP A 55 -2.472 -5.601 12.006 1.00 0.00 C ATOM 783 C ASP A 55 -1.192 -4.799 11.787 1.00 0.00 C ATOM 784 O ASP A 55 -0.424 -5.075 10.866 1.00 0.00 O ATOM 785 CB ASP A 55 -2.524 -6.118 13.445 1.00 0.00 C ATOM 786 CG ASP A 55 -3.581 -7.188 13.637 1.00 0.00 C ATOM 787 OD1 ASP A 55 -4.760 -6.920 13.326 1.00 0.00 O ATOM 788 OD2 ASP A 55 -3.229 -8.294 14.099 1.00 0.00 O ATOM 0 H ASP A 55 -2.683 -7.625 11.501 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.325 -4.945 11.833 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.549 -6.521 13.719 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.726 -5.286 14.120 1.00 0.00 H new ATOM 793 N LYS A 56 -0.970 -3.805 12.640 1.00 0.00 N ATOM 794 CA LYS A 56 0.215 -2.962 12.541 1.00 0.00 C ATOM 795 C LYS A 56 1.285 -3.409 13.533 1.00 0.00 C ATOM 796 O LYS A 56 0.976 -3.803 14.658 1.00 0.00 O ATOM 797 CB LYS A 56 -0.152 -1.498 12.795 1.00 0.00 C ATOM 798 CG LYS A 56 -1.153 -1.309 13.922 1.00 0.00 C ATOM 799 CD LYS A 56 -1.276 0.153 14.319 1.00 0.00 C ATOM 800 CE LYS A 56 -1.858 0.304 15.716 1.00 0.00 C ATOM 801 NZ LYS A 56 -3.205 -0.322 15.826 1.00 0.00 N ATOM 0 H LYS A 56 -1.596 -3.563 13.408 1.00 0.00 H new ATOM 0 HA LYS A 56 0.616 -3.059 11.532 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.755 -0.940 13.028 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.563 -1.071 11.880 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.127 -1.686 13.611 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.845 -1.897 14.786 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.295 0.626 14.280 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.910 0.674 13.601 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.185 -0.153 16.441 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.928 1.362 15.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.803 0.249 16.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.643 -0.370 14.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.111 -1.283 16.213 1.00 0.00 H new ATOM 815 N ASP A 57 2.542 -3.343 13.110 1.00 0.00 N ATOM 816 CA ASP A 57 3.657 -3.738 13.962 1.00 0.00 C ATOM 817 C ASP A 57 3.762 -2.824 15.179 1.00 0.00 C ATOM 818 O ASP A 57 2.924 -1.947 15.382 1.00 0.00 O ATOM 819 CB ASP A 57 4.966 -3.709 13.172 1.00 0.00 C ATOM 820 CG ASP A 57 4.921 -4.594 11.942 1.00 0.00 C ATOM 821 OD1 ASP A 57 4.042 -4.371 11.083 1.00 0.00 O ATOM 822 OD2 ASP A 57 5.763 -5.511 11.839 1.00 0.00 O ATOM 0 H ASP A 57 2.815 -3.020 12.182 1.00 0.00 H new ATOM 0 HA ASP A 57 3.474 -4.755 14.309 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.182 -2.684 12.871 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.783 -4.031 13.817 1.00 0.00 H new ATOM 827 N ALA A 58 4.797 -3.036 15.985 1.00 0.00 N ATOM 828 CA ALA A 58 5.012 -2.231 17.181 1.00 0.00 C ATOM 829 C ALA A 58 5.137 -0.752 16.831 1.00 0.00 C ATOM 830 O ALA A 58 4.477 0.095 17.433 1.00 0.00 O ATOM 831 CB ALA A 58 6.254 -2.707 17.921 1.00 0.00 C ATOM 0 H ALA A 58 5.500 -3.759 15.831 1.00 0.00 H new ATOM 0 HA ALA A 58 4.146 -2.352 17.832 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.403 -2.097 18.812 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.127 -3.750 18.212 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.123 -2.616 17.270 1.00 0.00 H new ATOM 837 N ASP A 59 5.986 -0.449 15.856 1.00 0.00 N ATOM 838 CA ASP A 59 6.197 0.929 15.426 1.00 0.00 C ATOM 839 C ASP A 59 4.865 1.631 15.180 1.00 0.00 C ATOM 840 O ASP A 59 4.724 2.826 15.437 1.00 0.00 O ATOM 841 CB ASP A 59 7.048 0.965 14.156 1.00 0.00 C ATOM 842 CG ASP A 59 8.532 0.860 14.451 1.00 0.00 C ATOM 843 OD1 ASP A 59 8.887 0.323 15.521 1.00 0.00 O ATOM 844 OD2 ASP A 59 9.337 1.317 13.613 1.00 0.00 O ATOM 0 H ASP A 59 6.540 -1.139 15.348 1.00 0.00 H new ATOM 0 HA ASP A 59 6.724 1.455 16.222 1.00 0.00 H new ATOM 0 HB2 ASP A 59 6.752 0.146 13.500 1.00 0.00 H new ATOM 0 HB3 ASP A 59 6.852 1.892 13.617 1.00 0.00 H new ATOM 849 N GLY A 60 3.889 0.879 14.678 1.00 0.00 N ATOM 850 CA GLY A 60 2.582 1.447 14.405 1.00 0.00 C ATOM 851 C GLY A 60 2.361 1.708 12.928 1.00 0.00 C ATOM 852 O GLY A 60 1.733 2.698 12.552 1.00 0.00 O ATOM 0 H GLY A 60 3.981 -0.112 14.456 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.811 0.769 14.770 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.473 2.381 14.956 1.00 0.00 H new ATOM 856 N PHE A 61 2.880 0.819 12.087 1.00 0.00 N ATOM 857 CA PHE A 61 2.738 0.960 10.643 1.00 0.00 C ATOM 858 C PHE A 61 1.786 -0.094 10.084 1.00 0.00 C ATOM 859 O PHE A 61 1.573 -1.140 10.697 1.00 0.00 O ATOM 860 CB PHE A 61 4.103 0.842 9.961 1.00 0.00 C ATOM 861 CG PHE A 61 4.818 2.156 9.821 1.00 0.00 C ATOM 862 CD1 PHE A 61 4.563 2.987 8.742 1.00 0.00 C ATOM 863 CD2 PHE A 61 5.745 2.560 10.768 1.00 0.00 C ATOM 864 CE1 PHE A 61 5.220 4.195 8.610 1.00 0.00 C ATOM 865 CE2 PHE A 61 6.405 3.768 10.641 1.00 0.00 C ATOM 866 CZ PHE A 61 6.141 4.587 9.561 1.00 0.00 C ATOM 0 H PHE A 61 3.402 -0.006 12.381 1.00 0.00 H new ATOM 0 HA PHE A 61 2.321 1.946 10.439 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.728 0.156 10.533 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.970 0.403 8.972 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.842 2.687 7.996 1.00 0.00 H new ATOM 0 HD2 PHE A 61 5.954 1.924 11.615 1.00 0.00 H new ATOM 0 HE1 PHE A 61 5.013 4.833 7.763 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.126 4.071 11.386 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.654 5.532 9.460 1.00 0.00 H new ATOM 876 N TYR A 62 1.216 0.191 8.919 1.00 0.00 N ATOM 877 CA TYR A 62 0.284 -0.729 8.279 1.00 0.00 C ATOM 878 C TYR A 62 0.801 -1.163 6.910 1.00 0.00 C ATOM 879 O TYR A 62 0.572 -0.489 5.906 1.00 0.00 O ATOM 880 CB TYR A 62 -1.092 -0.077 8.133 1.00 0.00 C ATOM 881 CG TYR A 62 -1.930 -0.146 9.389 1.00 0.00 C ATOM 882 CD1 TYR A 62 -2.122 -1.351 10.055 1.00 0.00 C ATOM 883 CD2 TYR A 62 -2.530 0.993 9.912 1.00 0.00 C ATOM 884 CE1 TYR A 62 -2.889 -1.419 11.202 1.00 0.00 C ATOM 885 CE2 TYR A 62 -3.297 0.934 11.059 1.00 0.00 C ATOM 886 CZ TYR A 62 -3.474 -0.274 11.700 1.00 0.00 C ATOM 887 OH TYR A 62 -4.237 -0.338 12.844 1.00 0.00 O ATOM 0 H TYR A 62 1.383 1.052 8.398 1.00 0.00 H new ATOM 0 HA TYR A 62 0.194 -1.612 8.911 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -0.962 0.968 7.850 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.631 -0.563 7.320 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -1.664 -2.250 9.669 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.394 1.941 9.413 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.030 -2.364 11.706 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.756 1.829 11.452 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.576 0.555 13.062 1.00 0.00 H new ATOM 897 N ARG A 63 1.498 -2.294 6.880 1.00 0.00 N ATOM 898 CA ARG A 63 2.048 -2.819 5.636 1.00 0.00 C ATOM 899 C ARG A 63 0.953 -2.993 4.588 1.00 0.00 C ATOM 900 O ARG A 63 0.273 -4.018 4.550 1.00 0.00 O ATOM 901 CB ARG A 63 2.747 -4.157 5.886 1.00 0.00 C ATOM 902 CG ARG A 63 3.904 -4.426 4.939 1.00 0.00 C ATOM 903 CD ARG A 63 4.126 -5.918 4.741 1.00 0.00 C ATOM 904 NE ARG A 63 3.101 -6.516 3.890 1.00 0.00 N ATOM 905 CZ ARG A 63 2.872 -7.822 3.823 1.00 0.00 C ATOM 906 NH1 ARG A 63 3.592 -8.663 4.552 1.00 0.00 N ATOM 907 NH2 ARG A 63 1.921 -8.290 3.024 1.00 0.00 N ATOM 0 H ARG A 63 1.695 -2.864 7.702 1.00 0.00 H new ATOM 0 HA ARG A 63 2.777 -2.101 5.259 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.116 -4.179 6.912 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.017 -4.961 5.792 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.705 -3.956 3.976 1.00 0.00 H new ATOM 0 HG3 ARG A 63 4.812 -3.971 5.334 1.00 0.00 H new ATOM 0 HD2 ARG A 63 5.107 -6.082 4.296 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.128 -6.416 5.711 1.00 0.00 H new ATOM 0 HE ARG A 63 2.530 -5.896 3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.324 -8.307 5.167 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.414 -9.666 4.498 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.365 -7.646 2.461 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.746 -9.294 2.973 1.00 0.00 H new ATOM 921 N GLY A 64 0.787 -1.984 3.738 1.00 0.00 N ATOM 922 CA GLY A 64 -0.227 -2.045 2.702 1.00 0.00 C ATOM 923 C GLY A 64 0.370 -2.127 1.311 1.00 0.00 C ATOM 924 O GLY A 64 1.577 -1.967 1.137 1.00 0.00 O ATOM 0 H GLY A 64 1.337 -1.125 3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.864 -2.913 2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.864 -1.163 2.769 1.00 0.00 H new ATOM 928 N GLU A 65 -0.479 -2.378 0.319 1.00 0.00 N ATOM 929 CA GLU A 65 -0.027 -2.482 -1.064 1.00 0.00 C ATOM 930 C GLU A 65 -0.806 -1.529 -1.965 1.00 0.00 C ATOM 931 O GLU A 65 -2.030 -1.427 -1.871 1.00 0.00 O ATOM 932 CB GLU A 65 -0.182 -3.919 -1.567 1.00 0.00 C ATOM 933 CG GLU A 65 -0.018 -4.058 -3.071 1.00 0.00 C ATOM 934 CD GLU A 65 -0.550 -5.377 -3.597 1.00 0.00 C ATOM 935 OE1 GLU A 65 -1.381 -6.000 -2.903 1.00 0.00 O ATOM 936 OE2 GLU A 65 -0.135 -5.788 -4.701 1.00 0.00 O ATOM 0 H GLU A 65 -1.482 -2.513 0.447 1.00 0.00 H new ATOM 0 HA GLU A 65 1.027 -2.204 -1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.554 -4.551 -1.070 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.166 -4.291 -1.281 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.537 -3.238 -3.567 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.038 -3.968 -3.327 1.00 0.00 H new ATOM 943 N THR A 66 -0.088 -0.830 -2.839 1.00 0.00 N ATOM 944 CA THR A 66 -0.711 0.116 -3.756 1.00 0.00 C ATOM 945 C THR A 66 0.170 0.359 -4.977 1.00 0.00 C ATOM 946 O THR A 66 1.396 0.277 -4.896 1.00 0.00 O ATOM 947 CB THR A 66 -0.994 1.464 -3.066 1.00 0.00 C ATOM 948 OG1 THR A 66 -1.697 2.334 -3.960 1.00 0.00 O ATOM 949 CG2 THR A 66 0.300 2.126 -2.618 1.00 0.00 C ATOM 0 H THR A 66 0.925 -0.901 -2.931 1.00 0.00 H new ATOM 0 HA THR A 66 -1.655 -0.327 -4.074 1.00 0.00 H new ATOM 0 HB THR A 66 -1.609 1.274 -2.186 1.00 0.00 H new ATOM 0 HG1 THR A 66 -2.574 2.553 -3.581 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.074 3.076 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.818 1.474 -1.914 1.00 0.00 H new ATOM 0 HG23 THR A 66 0.937 2.303 -3.485 1.00 0.00 H new ATOM 957 N CYS A 67 -0.463 0.659 -6.106 1.00 0.00 N ATOM 958 CA CYS A 67 0.264 0.914 -7.344 1.00 0.00 C ATOM 959 C CYS A 67 1.375 -0.112 -7.544 1.00 0.00 C ATOM 960 O CYS A 67 2.540 0.246 -7.717 1.00 0.00 O ATOM 961 CB CYS A 67 0.852 2.326 -7.334 1.00 0.00 C ATOM 962 SG CYS A 67 1.239 2.977 -8.976 1.00 0.00 S ATOM 0 H CYS A 67 -1.477 0.731 -6.189 1.00 0.00 H new ATOM 0 HA CYS A 67 -0.439 0.827 -8.173 1.00 0.00 H new ATOM 0 HB2 CYS A 67 0.147 2.998 -6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 67 1.761 2.325 -6.732 1.00 0.00 H new ATOM 0 HG CYS A 67 1.729 4.176 -8.863 1.00 0.00 H new ATOM 968 N ALA A 68 1.007 -1.388 -7.516 1.00 0.00 N ATOM 969 CA ALA A 68 1.973 -2.466 -7.694 1.00 0.00 C ATOM 970 C ALA A 68 3.188 -2.268 -6.794 1.00 0.00 C ATOM 971 O ALA A 68 4.293 -2.699 -7.123 1.00 0.00 O ATOM 972 CB ALA A 68 2.402 -2.554 -9.151 1.00 0.00 C ATOM 0 H ALA A 68 0.047 -1.701 -7.372 1.00 0.00 H new ATOM 0 HA ALA A 68 1.492 -3.402 -7.411 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.123 -3.363 -9.270 1.00 0.00 H new ATOM 0 HB2 ALA A 68 1.531 -2.750 -9.776 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.860 -1.612 -9.453 1.00 0.00 H new ATOM 978 N ARG A 69 2.975 -1.615 -5.656 1.00 0.00 N ATOM 979 CA ARG A 69 4.054 -1.359 -4.709 1.00 0.00 C ATOM 980 C ARG A 69 3.777 -2.040 -3.372 1.00 0.00 C ATOM 981 O ARG A 69 2.682 -2.556 -3.141 1.00 0.00 O ATOM 982 CB ARG A 69 4.232 0.146 -4.500 1.00 0.00 C ATOM 983 CG ARG A 69 5.654 0.548 -4.143 1.00 0.00 C ATOM 984 CD ARG A 69 5.974 1.953 -4.627 1.00 0.00 C ATOM 985 NE ARG A 69 6.501 1.956 -5.989 1.00 0.00 N ATOM 986 CZ ARG A 69 6.911 3.053 -6.616 1.00 0.00 C ATOM 987 NH1 ARG A 69 6.857 4.229 -6.006 1.00 0.00 N ATOM 988 NH2 ARG A 69 7.378 2.976 -7.855 1.00 0.00 N ATOM 0 H ARG A 69 2.066 -1.254 -5.368 1.00 0.00 H new ATOM 0 HA ARG A 69 4.973 -1.772 -5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.933 0.668 -5.409 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.560 0.476 -3.707 1.00 0.00 H new ATOM 0 HG2 ARG A 69 5.788 0.495 -3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 69 6.355 -0.159 -4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.073 2.565 -4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 69 6.701 2.411 -3.956 1.00 0.00 H new ATOM 0 HE ARG A 69 6.557 1.067 -6.486 1.00 0.00 H new ATOM 0 HH11 ARG A 69 6.500 4.293 -5.053 1.00 0.00 H new ATOM 0 HH12 ARG A 69 7.173 5.070 -6.490 1.00 0.00 H new ATOM 0 HH21 ARG A 69 7.423 2.073 -8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 69 7.692 3.819 -8.335 1.00 0.00 H new ATOM 1002 N LEU A 70 4.774 -2.038 -2.495 1.00 0.00 N ATOM 1003 CA LEU A 70 4.638 -2.655 -1.180 1.00 0.00 C ATOM 1004 C LEU A 70 5.527 -1.956 -0.156 1.00 0.00 C ATOM 1005 O LEU A 70 6.745 -1.898 -0.313 1.00 0.00 O ATOM 1006 CB LEU A 70 4.996 -4.141 -1.253 1.00 0.00 C ATOM 1007 CG LEU A 70 4.284 -5.053 -0.253 1.00 0.00 C ATOM 1008 CD1 LEU A 70 2.789 -4.775 -0.248 1.00 0.00 C ATOM 1009 CD2 LEU A 70 4.556 -6.514 -0.578 1.00 0.00 C ATOM 0 H LEU A 70 5.686 -1.616 -2.670 1.00 0.00 H new ATOM 0 HA LEU A 70 3.600 -2.552 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 70 4.777 -4.498 -2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.071 -4.243 -1.105 1.00 0.00 H new ATOM 0 HG LEU A 70 4.674 -4.844 0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.299 -5.433 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.613 -3.737 0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.382 -4.956 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.042 -7.149 0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.193 -6.737 -1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.628 -6.704 -0.529 1.00 0.00 H new ATOM 1021 N GLY A 71 4.907 -1.429 0.896 1.00 0.00 N ATOM 1022 CA GLY A 71 5.657 -0.743 1.932 1.00 0.00 C ATOM 1023 C GLY A 71 4.842 -0.528 3.191 1.00 0.00 C ATOM 1024 O GLY A 71 3.746 -1.073 3.332 1.00 0.00 O ATOM 0 H GLY A 71 3.899 -1.465 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.549 -1.321 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.996 0.221 1.553 1.00 0.00 H new ATOM 1028 N LEU A 72 5.376 0.268 4.111 1.00 0.00 N ATOM 1029 CA LEU A 72 4.692 0.553 5.367 1.00 0.00 C ATOM 1030 C LEU A 72 3.880 1.840 5.265 1.00 0.00 C ATOM 1031 O LEU A 72 4.301 2.802 4.621 1.00 0.00 O ATOM 1032 CB LEU A 72 5.704 0.664 6.509 1.00 0.00 C ATOM 1033 CG LEU A 72 6.585 -0.563 6.747 1.00 0.00 C ATOM 1034 CD1 LEU A 72 7.649 -0.262 7.791 1.00 0.00 C ATOM 1035 CD2 LEU A 72 5.737 -1.753 7.173 1.00 0.00 C ATOM 0 H LEU A 72 6.281 0.728 4.010 1.00 0.00 H new ATOM 0 HA LEU A 72 4.009 -0.271 5.575 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.351 1.519 6.312 1.00 0.00 H new ATOM 0 HB3 LEU A 72 5.161 0.881 7.429 1.00 0.00 H new ATOM 0 HG LEU A 72 7.085 -0.815 5.812 1.00 0.00 H new ATOM 0 HD11 LEU A 72 8.266 -1.147 7.947 1.00 0.00 H new ATOM 0 HD12 LEU A 72 8.275 0.561 7.446 1.00 0.00 H new ATOM 0 HD13 LEU A 72 7.169 0.016 8.730 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.380 -2.617 7.338 1.00 0.00 H new ATOM 0 HD22 LEU A 72 5.209 -1.512 8.096 1.00 0.00 H new ATOM 0 HD23 LEU A 72 5.014 -1.983 6.391 1.00 0.00 H new ATOM 1047 N ILE A 73 2.716 1.852 5.906 1.00 0.00 N ATOM 1048 CA ILE A 73 1.847 3.022 5.890 1.00 0.00 C ATOM 1049 C ILE A 73 1.616 3.555 7.300 1.00 0.00 C ATOM 1050 O ILE A 73 1.260 2.817 8.219 1.00 0.00 O ATOM 1051 CB ILE A 73 0.486 2.704 5.244 1.00 0.00 C ATOM 1052 CG1 ILE A 73 0.653 2.466 3.742 1.00 0.00 C ATOM 1053 CG2 ILE A 73 -0.499 3.835 5.500 1.00 0.00 C ATOM 1054 CD1 ILE A 73 1.054 1.049 3.396 1.00 0.00 C ATOM 0 H ILE A 73 2.353 1.064 6.443 1.00 0.00 H new ATOM 0 HA ILE A 73 2.353 3.782 5.295 1.00 0.00 H new ATOM 0 HB ILE A 73 0.090 1.794 5.695 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.284 2.703 3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.406 3.153 3.355 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.456 3.595 5.037 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.637 3.962 6.574 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.111 4.759 5.073 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.154 0.953 2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 73 2.007 0.814 3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.291 0.357 3.753 1.00 0.00 H new ATOM 1066 N PRO A 74 1.822 4.869 7.477 1.00 0.00 N ATOM 1067 CA PRO A 74 1.640 5.531 8.772 1.00 0.00 C ATOM 1068 C PRO A 74 0.173 5.605 9.184 1.00 0.00 C ATOM 1069 O PRO A 74 -0.638 6.244 8.514 1.00 0.00 O ATOM 1070 CB PRO A 74 2.200 6.935 8.535 1.00 0.00 C ATOM 1071 CG PRO A 74 2.060 7.156 7.068 1.00 0.00 C ATOM 1072 CD PRO A 74 2.247 5.809 6.427 1.00 0.00 C ATOM 0 HA PRO A 74 2.135 4.991 9.579 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.647 7.683 9.103 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.242 7.004 8.848 1.00 0.00 H new ATOM 0 HG2 PRO A 74 1.081 7.570 6.827 1.00 0.00 H new ATOM 0 HG3 PRO A 74 2.804 7.866 6.708 1.00 0.00 H new ATOM 0 HD2 PRO A 74 1.642 5.705 5.526 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.284 5.643 6.135 1.00 0.00 H new ATOM 1080 N CYS A 75 -0.159 4.948 10.290 1.00 0.00 N ATOM 1081 CA CYS A 75 -1.529 4.940 10.791 1.00 0.00 C ATOM 1082 C CYS A 75 -1.966 6.342 11.202 1.00 0.00 C ATOM 1083 O CYS A 75 -3.135 6.574 11.508 1.00 0.00 O ATOM 1084 CB CYS A 75 -1.654 3.984 11.979 1.00 0.00 C ATOM 1085 SG CYS A 75 -3.236 4.090 12.848 1.00 0.00 S ATOM 0 H CYS A 75 0.501 4.415 10.856 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.182 4.597 9.988 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.513 2.962 11.626 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -0.849 4.191 12.685 1.00 0.00 H new ATOM 0 HG CYS A 75 -3.798 5.233 12.589 1.00 0.00 H new ATOM 1091 N ASN A 76 -1.018 7.273 11.209 1.00 0.00 N ATOM 1092 CA ASN A 76 -1.305 8.653 11.585 1.00 0.00 C ATOM 1093 C ASN A 76 -1.815 9.449 10.387 1.00 0.00 C ATOM 1094 O ASN A 76 -2.638 10.352 10.534 1.00 0.00 O ATOM 1095 CB ASN A 76 -0.052 9.318 12.158 1.00 0.00 C ATOM 1096 CG ASN A 76 0.617 8.471 13.223 1.00 0.00 C ATOM 1097 OD1 ASN A 76 1.774 8.076 13.081 1.00 0.00 O ATOM 1098 ND2 ASN A 76 -0.111 8.187 14.297 1.00 0.00 N ATOM 0 H ASN A 76 -0.045 7.098 10.959 1.00 0.00 H new ATOM 0 HA ASN A 76 -2.083 8.641 12.348 1.00 0.00 H new ATOM 0 HB2 ASN A 76 0.656 9.508 11.351 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -0.319 10.286 12.582 1.00 0.00 H new ATOM 0 HD21 ASN A 76 0.285 7.620 15.046 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -1.066 8.536 14.372 1.00 0.00 H new ATOM 1105 N MET A 77 -1.320 9.106 9.203 1.00 0.00 N ATOM 1106 CA MET A 77 -1.726 9.788 7.979 1.00 0.00 C ATOM 1107 C MET A 77 -3.018 9.191 7.429 1.00 0.00 C ATOM 1108 O MET A 77 -4.059 9.849 7.412 1.00 0.00 O ATOM 1109 CB MET A 77 -0.619 9.696 6.927 1.00 0.00 C ATOM 1110 CG MET A 77 0.747 10.118 7.443 1.00 0.00 C ATOM 1111 SD MET A 77 1.833 10.709 6.131 1.00 0.00 S ATOM 1112 CE MET A 77 0.821 11.999 5.409 1.00 0.00 C ATOM 0 H MET A 77 -0.638 8.361 9.064 1.00 0.00 H new ATOM 0 HA MET A 77 -1.903 10.837 8.218 1.00 0.00 H new ATOM 0 HB2 MET A 77 -0.560 8.670 6.563 1.00 0.00 H new ATOM 0 HB3 MET A 77 -0.886 10.322 6.075 1.00 0.00 H new ATOM 0 HG2 MET A 77 0.623 10.904 8.188 1.00 0.00 H new ATOM 0 HG3 MET A 77 1.218 9.273 7.946 1.00 0.00 H new ATOM 0 HE1 MET A 77 1.463 12.768 4.980 1.00 0.00 H new ATOM 0 HE2 MET A 77 0.192 11.573 4.627 1.00 0.00 H new ATOM 0 HE3 MET A 77 0.191 12.441 6.180 1.00 0.00 H new ATOM 1122 N VAL A 78 -2.943 7.943 6.978 1.00 0.00 N ATOM 1123 CA VAL A 78 -4.107 7.259 6.427 1.00 0.00 C ATOM 1124 C VAL A 78 -5.232 7.174 7.453 1.00 0.00 C ATOM 1125 O VAL A 78 -5.097 7.657 8.578 1.00 0.00 O ATOM 1126 CB VAL A 78 -3.750 5.837 5.955 1.00 0.00 C ATOM 1127 CG1 VAL A 78 -2.775 5.890 4.789 1.00 0.00 C ATOM 1128 CG2 VAL A 78 -3.175 5.023 7.105 1.00 0.00 C ATOM 0 H VAL A 78 -2.089 7.385 6.983 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.443 7.845 5.572 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.662 5.347 5.613 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.535 4.876 4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.228 6.434 3.960 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.862 6.398 5.101 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.928 4.021 6.754 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.274 5.508 7.479 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.911 4.956 7.907 1.00 0.00 H new ATOM 1138 N SER A 79 -6.341 6.558 7.058 1.00 0.00 N ATOM 1139 CA SER A 79 -7.491 6.413 7.942 1.00 0.00 C ATOM 1140 C SER A 79 -8.321 5.191 7.559 1.00 0.00 C ATOM 1141 O SER A 79 -8.227 4.692 6.438 1.00 0.00 O ATOM 1142 CB SER A 79 -8.362 7.671 7.892 1.00 0.00 C ATOM 1143 OG SER A 79 -9.125 7.810 9.078 1.00 0.00 O ATOM 0 H SER A 79 -6.468 6.151 6.131 1.00 0.00 H new ATOM 0 HA SER A 79 -7.121 6.275 8.958 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.731 8.549 7.757 1.00 0.00 H new ATOM 0 HB3 SER A 79 -9.028 7.622 7.031 1.00 0.00 H new ATOM 0 HG SER A 79 -9.671 8.622 9.022 1.00 0.00 H new ATOM 1149 N GLU A 80 -9.133 4.717 8.498 1.00 0.00 N ATOM 1150 CA GLU A 80 -9.978 3.553 8.259 1.00 0.00 C ATOM 1151 C GLU A 80 -11.330 3.970 7.686 1.00 0.00 C ATOM 1152 O GLU A 80 -12.028 4.805 8.262 1.00 0.00 O ATOM 1153 CB GLU A 80 -10.183 2.768 9.557 1.00 0.00 C ATOM 1154 CG GLU A 80 -11.044 1.528 9.389 1.00 0.00 C ATOM 1155 CD GLU A 80 -10.945 0.584 10.571 1.00 0.00 C ATOM 1156 OE1 GLU A 80 -9.819 0.143 10.885 1.00 0.00 O ATOM 1157 OE2 GLU A 80 -11.992 0.285 11.183 1.00 0.00 O ATOM 0 H GLU A 80 -9.224 5.120 9.430 1.00 0.00 H new ATOM 0 HA GLU A 80 -9.475 2.915 7.532 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.210 2.474 9.951 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -10.643 3.422 10.298 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -12.083 1.828 9.254 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -10.744 1.002 8.483 1.00 0.00 H new ATOM 1164 N ILE A 81 -11.690 3.385 6.550 1.00 0.00 N ATOM 1165 CA ILE A 81 -12.957 3.695 5.899 1.00 0.00 C ATOM 1166 C ILE A 81 -14.090 2.850 6.471 1.00 0.00 C ATOM 1167 O ILE A 81 -13.882 1.704 6.869 1.00 0.00 O ATOM 1168 CB ILE A 81 -12.879 3.468 4.378 1.00 0.00 C ATOM 1169 CG1 ILE A 81 -11.528 3.941 3.838 1.00 0.00 C ATOM 1170 CG2 ILE A 81 -14.019 4.191 3.675 1.00 0.00 C ATOM 1171 CD1 ILE A 81 -11.371 3.746 2.346 1.00 0.00 C ATOM 0 H ILE A 81 -11.122 2.693 6.060 1.00 0.00 H new ATOM 0 HA ILE A 81 -13.161 4.749 6.090 1.00 0.00 H new ATOM 0 HB ILE A 81 -12.975 2.400 4.180 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -11.402 4.998 4.073 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -10.732 3.403 4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -13.950 4.021 2.601 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -14.972 3.811 4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -13.952 5.260 3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -10.390 4.103 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -11.465 2.687 2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -12.145 4.307 1.822 1.00 0.00 H new