USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 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 -141:sc= -0.518 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) 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 155:sc= 0.00752 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.778 USER MOD Single : A 32 ASN : amide:sc= -0.183 K(o=-0.18,f=-0.75) USER MOD Single : A 38 MET CE :methyl -129:sc= -1.12 (180deg=-2.65!) USER MOD Single : A 39 LYS NZ :NH3+ -114:sc= 0.437 (180deg=-1.26!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -52:sc= 0.0308 USER MOD Single : A 44 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.6!) USER MOD Single : A 45 SER OG : rot -158:sc= 0.392 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -0.155 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -3.62! C(o=-4.2!,f=-3.6!) USER MOD Single : A 62 HIS :FLIP no HD1:sc= -0.0972 F(o=-0.6,f=-0.097) USER MOD Single : A 70 ASN : amide:sc= -0.081 K(o=-0.081,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.990 -0.167 8.641 1.00 0.00 N ATOM 187 CA TYR A 16 2.871 0.966 7.731 1.00 0.00 C ATOM 188 C TYR A 16 1.559 1.710 7.957 1.00 0.00 C ATOM 189 O TYR A 16 1.491 2.932 7.813 1.00 0.00 O ATOM 190 CB TYR A 16 2.959 0.493 6.279 1.00 0.00 C ATOM 191 CG TYR A 16 2.211 1.378 5.308 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.824 1.358 5.246 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.893 2.234 4.452 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.136 2.164 4.360 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.214 3.045 3.563 1.00 0.00 C ATOM 196 CZ TYR A 16 0.836 3.006 3.520 1.00 0.00 C ATOM 197 OH TYR A 16 0.155 3.812 2.636 1.00 0.00 O ATOM 0 HA TYR A 16 3.695 1.650 7.933 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.007 0.448 5.983 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.565 -0.521 6.211 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.273 0.700 5.902 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.972 2.266 4.482 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.943 2.135 4.325 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.759 3.706 2.905 1.00 0.00 H new ATOM 0 HH TYR A 16 0.645 3.855 1.788 1.00 0.00 H new ATOM 207 N LEU A 17 0.517 0.966 8.311 1.00 0.00 N ATOM 208 CA LEU A 17 -0.795 1.553 8.558 1.00 0.00 C ATOM 209 C LEU A 17 -0.671 2.851 9.350 1.00 0.00 C ATOM 210 O LEU A 17 -1.164 3.897 8.928 1.00 0.00 O ATOM 211 CB LEU A 17 -1.684 0.564 9.314 1.00 0.00 C ATOM 212 CG LEU A 17 -3.187 0.678 9.053 1.00 0.00 C ATOM 213 CD1 LEU A 17 -3.770 1.865 9.803 1.00 0.00 C ATOM 214 CD2 LEU A 17 -3.461 0.800 7.561 1.00 0.00 C ATOM 0 H LEU A 17 0.555 -0.046 8.433 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.251 1.779 7.594 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.367 -0.447 9.059 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.510 0.693 10.382 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.670 -0.229 9.418 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.840 1.930 9.605 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.606 1.736 10.873 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.283 2.781 9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.535 0.880 7.394 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.966 1.690 7.172 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.079 -0.082 7.048 1.00 0.00 H new ATOM 226 N ASP A 18 -0.006 2.776 10.498 1.00 0.00 N ATOM 227 CA ASP A 18 0.187 3.945 11.347 1.00 0.00 C ATOM 228 C ASP A 18 0.617 5.153 10.521 1.00 0.00 C ATOM 229 O ASP A 18 0.030 6.229 10.626 1.00 0.00 O ATOM 230 CB ASP A 18 1.231 3.652 12.426 1.00 0.00 C ATOM 231 CG ASP A 18 1.289 4.735 13.485 1.00 0.00 C ATOM 232 OD1 ASP A 18 0.220 5.269 13.846 1.00 0.00 O ATOM 233 OD2 ASP A 18 2.404 5.048 13.953 1.00 0.00 O ATOM 0 H ASP A 18 0.408 1.918 10.862 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.765 4.176 11.826 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.002 2.697 12.899 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.211 3.550 11.961 1.00 0.00 H new ATOM 238 N GLN A 19 1.645 4.965 9.700 1.00 0.00 N ATOM 239 CA GLN A 19 2.155 6.041 8.857 1.00 0.00 C ATOM 240 C GLN A 19 1.011 6.807 8.201 1.00 0.00 C ATOM 241 O GLN A 19 0.824 7.998 8.450 1.00 0.00 O ATOM 242 CB GLN A 19 3.088 5.477 7.784 1.00 0.00 C ATOM 243 CG GLN A 19 4.304 4.762 8.350 1.00 0.00 C ATOM 244 CD GLN A 19 5.411 5.718 8.747 1.00 0.00 C ATOM 245 OE1 GLN A 19 6.315 6.000 7.959 1.00 0.00 O ATOM 246 NE2 GLN A 19 5.347 6.223 9.973 1.00 0.00 N ATOM 0 H GLN A 19 2.141 4.079 9.600 1.00 0.00 H new ATOM 0 HA GLN A 19 2.714 6.731 9.489 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.529 4.783 7.156 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.422 6.291 7.141 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.005 4.177 9.220 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.685 4.059 7.609 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.580 5.962 10.593 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.065 6.872 10.295 1.00 0.00 H new ATOM 255 N VAL A 20 0.247 6.116 7.361 1.00 0.00 N ATOM 256 CA VAL A 20 -0.880 6.731 6.670 1.00 0.00 C ATOM 257 C VAL A 20 -1.719 7.571 7.626 1.00 0.00 C ATOM 258 O VAL A 20 -1.923 8.765 7.406 1.00 0.00 O ATOM 259 CB VAL A 20 -1.781 5.670 6.010 1.00 0.00 C ATOM 260 CG1 VAL A 20 -2.976 6.327 5.337 1.00 0.00 C ATOM 261 CG2 VAL A 20 -0.985 4.842 5.013 1.00 0.00 C ATOM 0 H VAL A 20 0.388 5.130 7.143 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.463 7.375 5.896 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.155 5.002 6.786 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.601 5.561 4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.558 6.872 6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.627 7.020 4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.637 4.097 4.556 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.581 5.494 4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.166 4.340 5.529 1.00 0.00 H new ATOM 271 N LYS A 21 -2.204 6.940 8.690 1.00 0.00 N ATOM 272 CA LYS A 21 -3.020 7.628 9.683 1.00 0.00 C ATOM 273 C LYS A 21 -2.390 8.960 10.077 1.00 0.00 C ATOM 274 O LYS A 21 -3.038 10.005 10.019 1.00 0.00 O ATOM 275 CB LYS A 21 -3.199 6.750 10.923 1.00 0.00 C ATOM 276 CG LYS A 21 -3.953 7.435 12.050 1.00 0.00 C ATOM 277 CD LYS A 21 -3.013 8.214 12.956 1.00 0.00 C ATOM 278 CE LYS A 21 -3.714 8.668 14.228 1.00 0.00 C ATOM 279 NZ LYS A 21 -3.065 9.869 14.820 1.00 0.00 N ATOM 0 H LYS A 21 -2.046 5.952 8.887 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.997 7.825 9.241 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.731 5.842 10.641 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.218 6.445 11.287 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.700 8.110 11.632 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.490 6.689 12.636 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.156 7.592 13.214 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.628 9.082 12.422 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.758 8.891 14.008 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.708 7.856 14.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.572 10.147 15.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.076 9.649 15.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.093 10.652 14.136 1.00 0.00 H new ATOM 293 N ILE A 22 -1.123 8.915 10.476 1.00 0.00 N ATOM 294 CA ILE A 22 -0.405 10.119 10.876 1.00 0.00 C ATOM 295 C ILE A 22 -0.372 11.141 9.745 1.00 0.00 C ATOM 296 O ILE A 22 -0.698 12.311 9.942 1.00 0.00 O ATOM 297 CB ILE A 22 1.038 9.797 11.305 1.00 0.00 C ATOM 298 CG1 ILE A 22 1.039 8.792 12.459 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.769 11.071 11.704 1.00 0.00 C ATOM 300 CD1 ILE A 22 2.403 8.205 12.748 1.00 0.00 C ATOM 0 H ILE A 22 -0.573 8.058 10.531 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.943 10.539 11.726 1.00 0.00 H new ATOM 0 HB ILE A 22 1.561 9.351 10.459 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.666 9.283 13.358 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.346 7.983 12.226 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.788 10.827 12.005 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.795 11.756 10.857 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.248 11.544 12.537 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.328 7.501 13.577 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.770 7.685 11.863 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.095 9.005 13.012 1.00 0.00 H new ATOM 312 N ARG A 23 0.023 10.689 8.559 1.00 0.00 N ATOM 313 CA ARG A 23 0.098 11.564 7.395 1.00 0.00 C ATOM 314 C ARG A 23 -1.171 12.400 7.260 1.00 0.00 C ATOM 315 O ARG A 23 -1.113 13.625 7.153 1.00 0.00 O ATOM 316 CB ARG A 23 0.318 10.741 6.124 1.00 0.00 C ATOM 317 CG ARG A 23 0.589 11.586 4.890 1.00 0.00 C ATOM 318 CD ARG A 23 2.069 11.905 4.749 1.00 0.00 C ATOM 319 NE ARG A 23 2.454 13.076 5.532 1.00 0.00 N ATOM 320 CZ ARG A 23 3.693 13.552 5.583 1.00 0.00 C ATOM 321 NH1 ARG A 23 4.662 12.959 4.900 1.00 0.00 N ATOM 322 NH2 ARG A 23 3.964 14.622 6.318 1.00 0.00 N ATOM 0 H ARG A 23 0.296 9.723 8.379 1.00 0.00 H new ATOM 0 HA ARG A 23 0.943 12.238 7.533 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.157 10.063 6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.562 10.123 5.945 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.243 11.057 4.002 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.020 12.514 4.950 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.657 11.045 5.070 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.304 12.078 3.699 1.00 0.00 H new ATOM 0 HE ARG A 23 1.731 13.555 6.070 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.457 12.136 4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.613 13.326 4.940 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.221 15.080 6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.916 14.987 6.356 1.00 0.00 H new ATOM 336 N PHE A 24 -2.318 11.729 7.264 1.00 0.00 N ATOM 337 CA PHE A 24 -3.602 12.408 7.141 1.00 0.00 C ATOM 338 C PHE A 24 -4.239 12.621 8.511 1.00 0.00 C ATOM 339 O PHE A 24 -5.450 12.477 8.674 1.00 0.00 O ATOM 340 CB PHE A 24 -4.547 11.601 6.247 1.00 0.00 C ATOM 341 CG PHE A 24 -3.991 11.332 4.877 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.203 12.227 3.841 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.258 10.184 4.626 1.00 0.00 C ATOM 344 CE1 PHE A 24 -3.694 11.981 2.580 1.00 0.00 C ATOM 345 CE2 PHE A 24 -2.746 9.933 3.367 1.00 0.00 C ATOM 346 CZ PHE A 24 -2.963 10.833 2.343 1.00 0.00 C ATOM 0 H PHE A 24 -2.384 10.715 7.351 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.426 13.383 6.686 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.771 10.651 6.733 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.490 12.139 6.149 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.772 13.127 4.021 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.084 9.477 5.423 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.868 12.686 1.780 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.177 9.034 3.184 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.562 10.640 1.359 1.00 0.00 H new ATOM 356 N GLY A 25 -3.413 12.965 9.494 1.00 0.00 N ATOM 357 CA GLY A 25 -3.912 13.192 10.838 1.00 0.00 C ATOM 358 C GLY A 25 -5.009 14.237 10.880 1.00 0.00 C ATOM 359 O GLY A 25 -6.068 14.013 11.467 1.00 0.00 O ATOM 0 H GLY A 25 -2.407 13.091 9.384 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.292 12.255 11.244 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.089 13.507 11.479 1.00 0.00 H new ATOM 363 N SER A 26 -4.756 15.384 10.257 1.00 0.00 N ATOM 364 CA SER A 26 -5.729 16.470 10.230 1.00 0.00 C ATOM 365 C SER A 26 -6.606 16.383 8.985 1.00 0.00 C ATOM 366 O SER A 26 -7.418 17.271 8.721 1.00 0.00 O ATOM 367 CB SER A 26 -5.016 17.823 10.272 1.00 0.00 C ATOM 368 OG SER A 26 -4.494 18.164 8.999 1.00 0.00 O ATOM 0 H SER A 26 -3.886 15.585 9.764 1.00 0.00 H new ATOM 0 HA SER A 26 -6.366 16.376 11.109 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.712 18.594 10.602 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.208 17.789 11.003 1.00 0.00 H new ATOM 0 HG SER A 26 -4.045 19.033 9.052 1.00 0.00 H new ATOM 374 N ASP A 27 -6.437 15.308 8.224 1.00 0.00 N ATOM 375 CA ASP A 27 -7.214 15.102 7.007 1.00 0.00 C ATOM 376 C ASP A 27 -7.981 13.785 7.067 1.00 0.00 C ATOM 377 O ASP A 27 -7.553 12.765 6.526 1.00 0.00 O ATOM 378 CB ASP A 27 -6.297 15.118 5.783 1.00 0.00 C ATOM 379 CG ASP A 27 -6.018 16.523 5.287 1.00 0.00 C ATOM 380 OD1 ASP A 27 -6.987 17.279 5.071 1.00 0.00 O ATOM 381 OD2 ASP A 27 -4.829 16.866 5.114 1.00 0.00 O ATOM 0 H ASP A 27 -5.769 14.565 8.428 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.934 15.916 6.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.355 14.630 6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.755 14.537 4.982 1.00 0.00 H new ATOM 386 N PRO A 28 -9.140 13.805 7.741 1.00 0.00 N ATOM 387 CA PRO A 28 -9.990 12.619 7.889 1.00 0.00 C ATOM 388 C PRO A 28 -10.648 12.211 6.575 1.00 0.00 C ATOM 389 O PRO A 28 -10.993 11.046 6.378 1.00 0.00 O ATOM 390 CB PRO A 28 -11.048 13.066 8.900 1.00 0.00 C ATOM 391 CG PRO A 28 -11.106 14.548 8.760 1.00 0.00 C ATOM 392 CD PRO A 28 -9.710 14.985 8.411 1.00 0.00 C ATOM 0 HA PRO A 28 -9.420 11.745 8.205 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -12.015 12.610 8.688 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.774 12.775 9.914 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.812 14.839 7.982 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.441 15.015 9.686 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.714 15.856 7.756 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.140 15.257 9.300 1.00 0.00 H new ATOM 400 N ALA A 29 -10.819 13.177 5.679 1.00 0.00 N ATOM 401 CA ALA A 29 -11.433 12.917 4.383 1.00 0.00 C ATOM 402 C ALA A 29 -10.740 11.761 3.669 1.00 0.00 C ATOM 403 O ALA A 29 -11.384 10.794 3.259 1.00 0.00 O ATOM 404 CB ALA A 29 -11.397 14.170 3.520 1.00 0.00 C ATOM 0 H ALA A 29 -10.541 14.147 5.827 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.472 12.635 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.859 13.961 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.944 14.971 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.362 14.477 3.368 1.00 0.00 H new ATOM 410 N THR A 30 -9.423 11.867 3.521 1.00 0.00 N ATOM 411 CA THR A 30 -8.643 10.832 2.855 1.00 0.00 C ATOM 412 C THR A 30 -8.680 9.526 3.639 1.00 0.00 C ATOM 413 O THR A 30 -9.106 8.492 3.123 1.00 0.00 O ATOM 414 CB THR A 30 -7.177 11.266 2.670 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.121 12.555 2.049 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.417 10.256 1.822 1.00 0.00 C ATOM 0 H THR A 30 -8.874 12.660 3.854 1.00 0.00 H new ATOM 0 HA THR A 30 -9.094 10.677 1.875 1.00 0.00 H new ATOM 0 HB THR A 30 -6.710 11.317 3.654 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.276 12.993 2.281 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.384 10.583 1.705 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.436 9.282 2.312 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.886 10.178 0.841 1.00 0.00 H new ATOM 424 N TYR A 31 -8.232 9.578 4.888 1.00 0.00 N ATOM 425 CA TYR A 31 -8.212 8.398 5.744 1.00 0.00 C ATOM 426 C TYR A 31 -9.500 7.594 5.593 1.00 0.00 C ATOM 427 O TYR A 31 -9.473 6.367 5.514 1.00 0.00 O ATOM 428 CB TYR A 31 -8.019 8.804 7.206 1.00 0.00 C ATOM 429 CG TYR A 31 -7.399 7.721 8.059 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.142 7.209 7.761 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.069 7.211 9.164 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.572 6.219 8.537 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.506 6.222 9.947 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.258 5.729 9.629 1.00 0.00 C ATOM 435 OH TYR A 31 -5.692 4.743 10.406 1.00 0.00 O ATOM 0 H TYR A 31 -7.877 10.426 5.331 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.375 7.771 5.435 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.389 9.692 7.247 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.985 9.079 7.629 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.602 7.592 6.908 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.047 7.594 9.415 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.595 5.831 8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.040 5.837 10.803 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.303 4.510 11.136 1.00 0.00 H new ATOM 445 N ASN A 32 -10.627 8.298 5.555 1.00 0.00 N ATOM 446 CA ASN A 32 -11.927 7.651 5.414 1.00 0.00 C ATOM 447 C ASN A 32 -11.973 6.791 4.154 1.00 0.00 C ATOM 448 O ASN A 32 -12.146 5.576 4.226 1.00 0.00 O ATOM 449 CB ASN A 32 -13.039 8.700 5.369 1.00 0.00 C ATOM 450 CG ASN A 32 -13.493 9.121 6.754 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.635 8.291 7.652 1.00 0.00 O ATOM 452 ND2 ASN A 32 -13.721 10.417 6.933 1.00 0.00 N ATOM 0 H ASN A 32 -10.666 9.315 5.620 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.080 7.006 6.279 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.687 9.575 4.823 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -13.889 8.301 4.817 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.027 10.760 7.844 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -13.590 11.069 6.160 1.00 0.00 H new ATOM 459 N GLY A 33 -11.816 7.433 3.000 1.00 0.00 N ATOM 460 CA GLY A 33 -11.842 6.712 1.741 1.00 0.00 C ATOM 461 C GLY A 33 -11.132 5.375 1.823 1.00 0.00 C ATOM 462 O GLY A 33 -11.659 4.355 1.378 1.00 0.00 O ATOM 0 H GLY A 33 -11.671 8.439 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.877 6.552 1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.375 7.321 0.967 1.00 0.00 H new ATOM 466 N PHE A 34 -9.931 5.379 2.393 1.00 0.00 N ATOM 467 CA PHE A 34 -9.146 4.158 2.529 1.00 0.00 C ATOM 468 C PHE A 34 -9.908 3.108 3.332 1.00 0.00 C ATOM 469 O PHE A 34 -10.121 1.988 2.866 1.00 0.00 O ATOM 470 CB PHE A 34 -7.807 4.461 3.206 1.00 0.00 C ATOM 471 CG PHE A 34 -6.941 3.248 3.391 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.239 2.712 2.323 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.828 2.643 4.633 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.443 1.595 2.491 1.00 0.00 C ATOM 475 CE2 PHE A 34 -6.033 1.527 4.806 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.338 1.002 3.734 1.00 0.00 C ATOM 0 H PHE A 34 -9.481 6.214 2.768 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.960 3.762 1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.266 5.196 2.610 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.995 4.915 4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.315 3.172 1.349 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.368 3.049 5.475 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.903 1.186 1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.955 1.065 5.779 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.714 0.130 3.867 1.00 0.00 H new ATOM 486 N LEU A 35 -10.316 3.478 4.541 1.00 0.00 N ATOM 487 CA LEU A 35 -11.055 2.569 5.410 1.00 0.00 C ATOM 488 C LEU A 35 -12.128 1.818 4.628 1.00 0.00 C ATOM 489 O LEU A 35 -12.352 0.629 4.849 1.00 0.00 O ATOM 490 CB LEU A 35 -11.696 3.343 6.563 1.00 0.00 C ATOM 491 CG LEU A 35 -10.734 3.924 7.600 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.422 5.000 8.424 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.192 2.823 8.501 1.00 0.00 C ATOM 0 H LEU A 35 -10.148 4.401 4.942 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.352 1.842 5.815 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.283 4.160 6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.393 2.680 7.075 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.896 4.380 7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.721 5.401 9.156 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.759 5.802 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.280 4.570 8.941 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.509 3.255 9.233 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.019 2.337 9.019 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.659 2.088 7.897 1.00 0.00 H new ATOM 505 N GLU A 36 -12.785 2.522 3.711 1.00 0.00 N ATOM 506 CA GLU A 36 -13.834 1.920 2.895 1.00 0.00 C ATOM 507 C GLU A 36 -13.247 0.906 1.918 1.00 0.00 C ATOM 508 O GLU A 36 -13.887 -0.092 1.584 1.00 0.00 O ATOM 509 CB GLU A 36 -14.597 3.002 2.128 1.00 0.00 C ATOM 510 CG GLU A 36 -15.418 3.917 3.021 1.00 0.00 C ATOM 511 CD GLU A 36 -16.619 3.217 3.627 1.00 0.00 C ATOM 512 OE1 GLU A 36 -17.042 2.179 3.076 1.00 0.00 O ATOM 513 OE2 GLU A 36 -17.135 3.707 4.653 1.00 0.00 O ATOM 0 H GLU A 36 -12.610 3.508 3.515 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.524 1.401 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.886 3.603 1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.258 2.525 1.405 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -14.785 4.302 3.820 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.757 4.776 2.441 1.00 0.00 H new ATOM 520 N ILE A 37 -12.027 1.169 1.462 1.00 0.00 N ATOM 521 CA ILE A 37 -11.354 0.280 0.523 1.00 0.00 C ATOM 522 C ILE A 37 -11.104 -1.089 1.146 1.00 0.00 C ATOM 523 O ILE A 37 -11.029 -2.097 0.445 1.00 0.00 O ATOM 524 CB ILE A 37 -10.012 0.870 0.051 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.252 2.089 -0.842 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.201 -0.183 -0.687 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.123 3.095 -0.808 1.00 0.00 C ATOM 0 H ILE A 37 -11.484 1.991 1.728 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.015 0.170 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.445 1.190 0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.398 1.754 -1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.175 2.580 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.255 0.249 -1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.005 -1.024 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.761 -0.531 -1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.362 3.932 -1.464 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.990 3.459 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.202 2.620 -1.146 1.00 0.00 H new ATOM 539 N MET A 38 -10.976 -1.117 2.469 1.00 0.00 N ATOM 540 CA MET A 38 -10.737 -2.363 3.187 1.00 0.00 C ATOM 541 C MET A 38 -11.991 -3.232 3.202 1.00 0.00 C ATOM 542 O MET A 38 -11.954 -4.400 2.815 1.00 0.00 O ATOM 543 CB MET A 38 -10.288 -2.072 4.621 1.00 0.00 C ATOM 544 CG MET A 38 -8.781 -1.935 4.769 1.00 0.00 C ATOM 545 SD MET A 38 -7.942 -3.529 4.846 1.00 0.00 S ATOM 546 CE MET A 38 -6.952 -3.462 3.355 1.00 0.00 C ATOM 0 H MET A 38 -11.034 -0.291 3.065 1.00 0.00 H new ATOM 0 HA MET A 38 -9.947 -2.906 2.668 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.764 -1.153 4.963 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.638 -2.873 5.272 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.388 -1.362 3.929 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.559 -1.368 5.673 1.00 0.00 H new ATOM 0 HE1 MET A 38 -7.110 -4.369 2.772 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.244 -2.595 2.763 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.898 -3.381 3.621 1.00 0.00 H new ATOM 556 N LYS A 39 -13.100 -2.654 3.650 1.00 0.00 N ATOM 557 CA LYS A 39 -14.366 -3.374 3.714 1.00 0.00 C ATOM 558 C LYS A 39 -14.532 -4.291 2.505 1.00 0.00 C ATOM 559 O LYS A 39 -14.823 -5.477 2.651 1.00 0.00 O ATOM 560 CB LYS A 39 -15.535 -2.388 3.784 1.00 0.00 C ATOM 561 CG LYS A 39 -15.777 -1.830 5.175 1.00 0.00 C ATOM 562 CD LYS A 39 -16.962 -0.879 5.196 1.00 0.00 C ATOM 563 CE LYS A 39 -16.819 0.165 6.293 1.00 0.00 C ATOM 564 NZ LYS A 39 -17.658 1.366 6.028 1.00 0.00 N ATOM 0 H LYS A 39 -13.148 -1.688 3.974 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.362 -3.987 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.344 -1.562 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.441 -2.886 3.439 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.955 -2.650 5.871 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.884 -1.308 5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -17.049 -0.383 4.229 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.881 -1.445 5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -17.103 -0.273 7.250 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -15.774 0.463 6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -17.044 2.188 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -18.251 1.197 5.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -18.266 1.553 6.850 1.00 0.00 H new ATOM 578 N GLU A 40 -14.345 -3.731 1.314 1.00 0.00 N ATOM 579 CA GLU A 40 -14.474 -4.500 0.082 1.00 0.00 C ATOM 580 C GLU A 40 -13.788 -5.857 0.212 1.00 0.00 C ATOM 581 O GLU A 40 -14.389 -6.898 -0.053 1.00 0.00 O ATOM 582 CB GLU A 40 -13.876 -3.725 -1.094 1.00 0.00 C ATOM 583 CG GLU A 40 -14.719 -2.539 -1.533 1.00 0.00 C ATOM 584 CD GLU A 40 -15.735 -2.908 -2.596 1.00 0.00 C ATOM 585 OE1 GLU A 40 -16.430 -3.931 -2.424 1.00 0.00 O ATOM 586 OE2 GLU A 40 -15.836 -2.172 -3.600 1.00 0.00 O ATOM 0 H GLU A 40 -14.104 -2.749 1.176 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.535 -4.665 -0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.883 -3.372 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.750 -4.403 -1.938 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.238 -2.126 -0.668 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.065 -1.755 -1.917 1.00 0.00 H new ATOM 593 N PHE A 41 -12.524 -5.837 0.623 1.00 0.00 N ATOM 594 CA PHE A 41 -11.754 -7.064 0.787 1.00 0.00 C ATOM 595 C PHE A 41 -12.298 -7.897 1.945 1.00 0.00 C ATOM 596 O PHE A 41 -12.194 -9.123 1.946 1.00 0.00 O ATOM 597 CB PHE A 41 -10.279 -6.738 1.028 1.00 0.00 C ATOM 598 CG PHE A 41 -9.424 -7.953 1.246 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.409 -8.595 2.474 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.635 -8.454 0.223 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.623 -9.713 2.677 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.846 -9.572 0.421 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.841 -10.203 1.649 1.00 0.00 C ATOM 0 H PHE A 41 -12.012 -4.984 0.848 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.845 -7.645 -0.131 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.894 -6.181 0.174 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.197 -6.085 1.897 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.019 -8.217 3.281 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.636 -7.966 -0.740 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.620 -10.204 3.639 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.234 -9.951 -0.384 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.227 -11.078 1.806 1.00 0.00 H new ATOM 613 N LYS A 42 -12.880 -7.220 2.930 1.00 0.00 N ATOM 614 CA LYS A 42 -13.442 -7.894 4.094 1.00 0.00 C ATOM 615 C LYS A 42 -14.797 -8.511 3.764 1.00 0.00 C ATOM 616 O LYS A 42 -15.351 -9.275 4.554 1.00 0.00 O ATOM 617 CB LYS A 42 -13.587 -6.911 5.258 1.00 0.00 C ATOM 618 CG LYS A 42 -13.713 -7.587 6.612 1.00 0.00 C ATOM 619 CD LYS A 42 -14.067 -6.589 7.702 1.00 0.00 C ATOM 620 CE LYS A 42 -12.821 -5.974 8.320 1.00 0.00 C ATOM 621 NZ LYS A 42 -13.145 -5.147 9.515 1.00 0.00 N ATOM 0 H LYS A 42 -12.974 -6.204 2.945 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.760 -8.693 4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.723 -6.247 5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.465 -6.288 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.479 -8.361 6.563 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.775 -8.082 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.695 -5.801 7.286 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.651 -7.086 8.476 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.128 -6.766 8.603 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.314 -5.357 7.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.269 -4.746 9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.787 -4.376 9.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.606 -5.741 10.234 1.00 0.00 H new ATOM 635 N SER A 43 -15.325 -8.176 2.591 1.00 0.00 N ATOM 636 CA SER A 43 -16.617 -8.695 2.158 1.00 0.00 C ATOM 637 C SER A 43 -16.447 -9.682 1.007 1.00 0.00 C ATOM 638 O SER A 43 -17.407 -10.008 0.309 1.00 0.00 O ATOM 639 CB SER A 43 -17.534 -7.548 1.729 1.00 0.00 C ATOM 640 OG SER A 43 -18.898 -7.920 1.830 1.00 0.00 O ATOM 0 H SER A 43 -14.878 -7.547 1.924 1.00 0.00 H new ATOM 0 HA SER A 43 -17.071 -9.218 3.000 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.345 -6.674 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 43 -17.307 -7.261 0.702 1.00 0.00 H new ATOM 0 HG SER A 43 -19.044 -8.761 1.348 1.00 0.00 H new ATOM 646 N GLN A 44 -15.219 -10.154 0.816 1.00 0.00 N ATOM 647 CA GLN A 44 -14.923 -11.103 -0.250 1.00 0.00 C ATOM 648 C GLN A 44 -15.289 -10.523 -1.612 1.00 0.00 C ATOM 649 O GLN A 44 -15.607 -11.259 -2.546 1.00 0.00 O ATOM 650 CB GLN A 44 -15.679 -12.413 -0.020 1.00 0.00 C ATOM 651 CG GLN A 44 -15.375 -13.064 1.320 1.00 0.00 C ATOM 652 CD GLN A 44 -15.520 -14.572 1.282 1.00 0.00 C ATOM 653 OE1 GLN A 44 -15.313 -15.202 0.244 1.00 0.00 O ATOM 654 NE2 GLN A 44 -15.877 -15.162 2.417 1.00 0.00 N ATOM 0 H GLN A 44 -14.414 -9.895 1.386 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.852 -11.303 -0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.750 -12.221 -0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -15.430 -13.112 -0.819 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -14.359 -12.808 1.622 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -16.045 -12.657 2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -16.039 -14.602 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -15.990 -16.175 2.452 1.00 0.00 H new ATOM 663 N SER A 45 -15.243 -9.199 -1.718 1.00 0.00 N ATOM 664 CA SER A 45 -15.574 -8.520 -2.965 1.00 0.00 C ATOM 665 C SER A 45 -14.336 -8.362 -3.843 1.00 0.00 C ATOM 666 O SER A 45 -14.387 -8.583 -5.053 1.00 0.00 O ATOM 667 CB SER A 45 -16.186 -7.148 -2.677 1.00 0.00 C ATOM 668 OG SER A 45 -16.543 -6.486 -3.878 1.00 0.00 O ATOM 0 H SER A 45 -14.980 -8.575 -0.955 1.00 0.00 H new ATOM 0 HA SER A 45 -16.302 -9.130 -3.499 1.00 0.00 H new ATOM 0 HB2 SER A 45 -17.068 -7.265 -2.047 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.474 -6.539 -2.120 1.00 0.00 H new ATOM 0 HG SER A 45 -16.596 -5.521 -3.716 1.00 0.00 H new ATOM 674 N ILE A 46 -13.224 -7.978 -3.224 1.00 0.00 N ATOM 675 CA ILE A 46 -11.973 -7.792 -3.948 1.00 0.00 C ATOM 676 C ILE A 46 -10.926 -8.810 -3.507 1.00 0.00 C ATOM 677 O ILE A 46 -11.181 -9.638 -2.633 1.00 0.00 O ATOM 678 CB ILE A 46 -11.410 -6.373 -3.743 1.00 0.00 C ATOM 679 CG1 ILE A 46 -11.144 -6.115 -2.259 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.373 -5.336 -4.302 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.462 -4.792 -1.988 1.00 0.00 C ATOM 0 H ILE A 46 -13.164 -7.790 -2.223 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.196 -7.937 -5.005 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.466 -6.292 -4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -12.090 -6.144 -1.718 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.526 -6.921 -1.864 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.962 -4.338 -4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.517 -5.511 -5.368 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.331 -5.415 -3.789 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.305 -4.677 -0.916 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.500 -4.767 -2.500 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.089 -3.978 -2.353 1.00 0.00 H new ATOM 693 N ASP A 47 -9.748 -8.740 -4.117 1.00 0.00 N ATOM 694 CA ASP A 47 -8.661 -9.654 -3.786 1.00 0.00 C ATOM 695 C ASP A 47 -7.396 -8.883 -3.421 1.00 0.00 C ATOM 696 O ASP A 47 -7.378 -7.652 -3.440 1.00 0.00 O ATOM 697 CB ASP A 47 -8.380 -10.593 -4.960 1.00 0.00 C ATOM 698 CG ASP A 47 -9.639 -11.251 -5.489 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.725 -10.648 -5.356 1.00 0.00 O ATOM 700 OD2 ASP A 47 -9.539 -12.368 -6.037 1.00 0.00 O ATOM 0 H ASP A 47 -9.521 -8.060 -4.843 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.966 -10.246 -2.923 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.901 -10.033 -5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.676 -11.363 -4.645 1.00 0.00 H new ATOM 705 N THR A 48 -6.337 -9.616 -3.089 1.00 0.00 N ATOM 706 CA THR A 48 -5.069 -9.002 -2.717 1.00 0.00 C ATOM 707 C THR A 48 -4.691 -7.890 -3.689 1.00 0.00 C ATOM 708 O THR A 48 -4.509 -6.734 -3.307 1.00 0.00 O ATOM 709 CB THR A 48 -3.932 -10.041 -2.677 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.821 -10.595 -1.361 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.608 -9.411 -3.081 1.00 0.00 C ATOM 0 H THR A 48 -6.333 -10.636 -3.070 1.00 0.00 H new ATOM 0 HA THR A 48 -5.202 -8.581 -1.720 1.00 0.00 H new ATOM 0 HB THR A 48 -4.169 -10.834 -3.386 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.097 -11.256 -1.344 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.821 -10.164 -3.045 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.687 -9.017 -4.094 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.366 -8.600 -2.394 1.00 0.00 H new ATOM 719 N PRO A 49 -4.570 -8.244 -4.977 1.00 0.00 N ATOM 720 CA PRO A 49 -4.213 -7.289 -6.031 1.00 0.00 C ATOM 721 C PRO A 49 -5.331 -6.289 -6.309 1.00 0.00 C ATOM 722 O PRO A 49 -5.180 -5.388 -7.133 1.00 0.00 O ATOM 723 CB PRO A 49 -3.977 -8.180 -7.252 1.00 0.00 C ATOM 724 CG PRO A 49 -4.791 -9.401 -6.994 1.00 0.00 C ATOM 725 CD PRO A 49 -4.772 -9.604 -5.504 1.00 0.00 C ATOM 0 HA PRO A 49 -3.350 -6.682 -5.756 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.289 -7.683 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.921 -8.425 -7.365 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.811 -9.274 -7.358 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.373 -10.265 -7.511 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.705 -10.039 -5.146 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.969 -10.276 -5.200 1.00 0.00 H new ATOM 733 N GLY A 50 -6.453 -6.455 -5.615 1.00 0.00 N ATOM 734 CA GLY A 50 -7.579 -5.559 -5.802 1.00 0.00 C ATOM 735 C GLY A 50 -7.507 -4.341 -4.903 1.00 0.00 C ATOM 736 O GLY A 50 -7.775 -3.221 -5.339 1.00 0.00 O ATOM 0 H GLY A 50 -6.602 -7.193 -4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.614 -5.237 -6.843 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.505 -6.098 -5.604 1.00 0.00 H new ATOM 740 N VAL A 51 -7.147 -4.559 -3.642 1.00 0.00 N ATOM 741 CA VAL A 51 -7.041 -3.471 -2.678 1.00 0.00 C ATOM 742 C VAL A 51 -5.839 -2.584 -2.980 1.00 0.00 C ATOM 743 O VAL A 51 -5.727 -1.474 -2.459 1.00 0.00 O ATOM 744 CB VAL A 51 -6.922 -4.005 -1.238 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.497 -4.456 -0.952 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.366 -2.948 -0.239 1.00 0.00 C ATOM 0 H VAL A 51 -6.924 -5.480 -3.264 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.954 -2.882 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.579 -4.868 -1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.432 -4.830 0.070 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.220 -5.249 -1.647 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.817 -3.613 -1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.275 -3.343 0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.737 -2.064 -0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.405 -2.679 -0.432 1.00 0.00 H new ATOM 756 N ILE A 52 -4.942 -3.080 -3.826 1.00 0.00 N ATOM 757 CA ILE A 52 -3.748 -2.332 -4.199 1.00 0.00 C ATOM 758 C ILE A 52 -4.080 -1.232 -5.201 1.00 0.00 C ATOM 759 O ILE A 52 -3.618 -0.098 -5.069 1.00 0.00 O ATOM 760 CB ILE A 52 -2.672 -3.253 -4.802 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.126 -4.204 -3.735 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.547 -2.428 -5.408 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.270 -5.317 -4.298 1.00 0.00 C ATOM 0 H ILE A 52 -5.020 -3.997 -4.266 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.359 -1.883 -3.285 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.128 -3.848 -5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.538 -3.632 -3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.961 -4.641 -3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.794 -3.094 -5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.948 -1.788 -6.194 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.092 -1.810 -4.634 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.918 -5.952 -3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.860 -5.913 -4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.415 -4.889 -4.821 1.00 0.00 H new ATOM 775 N ARG A 53 -4.884 -1.574 -6.202 1.00 0.00 N ATOM 776 CA ARG A 53 -5.279 -0.615 -7.227 1.00 0.00 C ATOM 777 C ARG A 53 -6.024 0.565 -6.609 1.00 0.00 C ATOM 778 O ARG A 53 -6.148 1.624 -7.225 1.00 0.00 O ATOM 779 CB ARG A 53 -6.159 -1.293 -8.278 1.00 0.00 C ATOM 780 CG ARG A 53 -6.995 -0.320 -9.092 1.00 0.00 C ATOM 781 CD ARG A 53 -7.759 -1.031 -10.198 1.00 0.00 C ATOM 782 NE ARG A 53 -6.864 -1.712 -11.131 1.00 0.00 N ATOM 783 CZ ARG A 53 -6.386 -2.935 -10.929 1.00 0.00 C ATOM 784 NH1 ARG A 53 -6.715 -3.607 -9.835 1.00 0.00 N ATOM 785 NH2 ARG A 53 -5.577 -3.487 -11.824 1.00 0.00 N ATOM 0 H ARG A 53 -5.275 -2.508 -6.325 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.375 -0.241 -7.707 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.526 -1.868 -8.954 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.822 -2.002 -7.782 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.697 0.195 -8.436 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.348 0.442 -9.527 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.443 -1.756 -9.758 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.367 -0.308 -10.741 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.592 -1.222 -11.983 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.337 -3.185 -9.145 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.346 -4.546 -9.683 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.322 -2.972 -12.667 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.210 -4.426 -11.669 1.00 0.00 H new ATOM 799 N ARG A 54 -6.518 0.374 -5.391 1.00 0.00 N ATOM 800 CA ARG A 54 -7.252 1.421 -4.691 1.00 0.00 C ATOM 801 C ARG A 54 -6.307 2.286 -3.862 1.00 0.00 C ATOM 802 O ARG A 54 -6.144 3.477 -4.128 1.00 0.00 O ATOM 803 CB ARG A 54 -8.323 0.807 -3.787 1.00 0.00 C ATOM 804 CG ARG A 54 -9.500 0.221 -4.550 1.00 0.00 C ATOM 805 CD ARG A 54 -10.532 1.286 -4.886 1.00 0.00 C ATOM 806 NE ARG A 54 -11.565 0.783 -5.788 1.00 0.00 N ATOM 807 CZ ARG A 54 -12.514 1.546 -6.317 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.562 2.841 -6.035 1.00 0.00 N ATOM 809 NH2 ARG A 54 -13.419 1.015 -7.129 1.00 0.00 N ATOM 0 H ARG A 54 -6.423 -0.497 -4.868 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.735 2.052 -5.437 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.869 0.024 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.689 1.571 -3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.144 -0.245 -5.469 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.966 -0.564 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.996 1.643 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.035 2.140 -5.345 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.557 -0.209 -6.024 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.869 3.253 -5.410 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.292 3.425 -6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.386 0.019 -7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.147 1.603 -7.535 1.00 0.00 H new ATOM 823 N VAL A 55 -5.687 1.679 -2.855 1.00 0.00 N ATOM 824 CA VAL A 55 -4.758 2.393 -1.987 1.00 0.00 C ATOM 825 C VAL A 55 -3.773 3.224 -2.802 1.00 0.00 C ATOM 826 O VAL A 55 -3.176 4.172 -2.293 1.00 0.00 O ATOM 827 CB VAL A 55 -3.973 1.422 -1.086 1.00 0.00 C ATOM 828 CG1 VAL A 55 -2.943 0.653 -1.900 1.00 0.00 C ATOM 829 CG2 VAL A 55 -3.307 2.175 0.056 1.00 0.00 C ATOM 0 H VAL A 55 -5.811 0.694 -2.620 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.355 3.055 -1.360 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.673 0.704 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.398 -0.028 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.448 0.082 -2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.244 1.353 -2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -2.757 1.473 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.618 2.916 -0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.068 2.676 0.654 1.00 0.00 H new ATOM 839 N SER A 56 -3.609 2.861 -4.070 1.00 0.00 N ATOM 840 CA SER A 56 -2.693 3.571 -4.955 1.00 0.00 C ATOM 841 C SER A 56 -3.290 4.902 -5.400 1.00 0.00 C ATOM 842 O SER A 56 -2.737 5.966 -5.123 1.00 0.00 O ATOM 843 CB SER A 56 -2.364 2.712 -6.178 1.00 0.00 C ATOM 844 OG SER A 56 -3.540 2.357 -6.883 1.00 0.00 O ATOM 0 H SER A 56 -4.098 2.080 -4.507 1.00 0.00 H new ATOM 0 HA SER A 56 -1.775 3.771 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.691 3.258 -6.839 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.839 1.810 -5.862 1.00 0.00 H new ATOM 0 HG SER A 56 -3.303 1.810 -7.660 1.00 0.00 H new ATOM 850 N GLN A 57 -4.423 4.833 -6.093 1.00 0.00 N ATOM 851 CA GLN A 57 -5.095 6.032 -6.577 1.00 0.00 C ATOM 852 C GLN A 57 -5.279 7.046 -5.452 1.00 0.00 C ATOM 853 O GLN A 57 -5.016 8.237 -5.626 1.00 0.00 O ATOM 854 CB GLN A 57 -6.453 5.672 -7.182 1.00 0.00 C ATOM 855 CG GLN A 57 -7.565 5.553 -6.152 1.00 0.00 C ATOM 856 CD GLN A 57 -8.927 5.348 -6.785 1.00 0.00 C ATOM 857 OE1 GLN A 57 -9.210 4.290 -7.348 1.00 0.00 O ATOM 858 NE2 GLN A 57 -9.780 6.362 -6.697 1.00 0.00 N ATOM 0 H GLN A 57 -4.894 3.960 -6.331 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.469 6.482 -7.348 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.728 6.431 -7.915 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -6.364 4.728 -7.719 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -7.349 4.718 -5.485 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.585 6.454 -5.539 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -9.504 7.221 -6.221 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -10.711 6.282 -7.105 1.00 0.00 H new ATOM 867 N LEU A 58 -5.732 6.567 -4.300 1.00 0.00 N ATOM 868 CA LEU A 58 -5.952 7.431 -3.145 1.00 0.00 C ATOM 869 C LEU A 58 -4.733 8.311 -2.885 1.00 0.00 C ATOM 870 O LEU A 58 -4.835 9.538 -2.858 1.00 0.00 O ATOM 871 CB LEU A 58 -6.262 6.590 -1.905 1.00 0.00 C ATOM 872 CG LEU A 58 -6.403 7.359 -0.591 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.743 8.076 -0.533 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.248 6.420 0.596 1.00 0.00 C ATOM 0 H LEU A 58 -5.955 5.585 -4.140 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.804 8.075 -3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.188 6.043 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.472 5.849 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.611 8.107 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.825 8.618 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.816 8.779 -1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.550 7.346 -0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.351 6.985 1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.018 5.649 0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.264 5.952 0.564 1.00 0.00 H new ATOM 886 N PHE A 59 -3.581 7.677 -2.695 1.00 0.00 N ATOM 887 CA PHE A 59 -2.343 8.402 -2.438 1.00 0.00 C ATOM 888 C PHE A 59 -1.544 8.588 -3.725 1.00 0.00 C ATOM 889 O PHE A 59 -0.313 8.564 -3.714 1.00 0.00 O ATOM 890 CB PHE A 59 -1.497 7.659 -1.402 1.00 0.00 C ATOM 891 CG PHE A 59 -2.253 7.304 -0.154 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.075 8.235 0.462 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.142 6.041 0.404 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.771 7.911 1.611 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.836 5.712 1.554 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.652 6.648 2.157 1.00 0.00 C ATOM 0 H PHE A 59 -3.479 6.662 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.602 9.386 -2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.105 6.747 -1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.640 8.276 -1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.172 9.224 0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.506 5.305 -0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.408 8.645 2.082 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.740 4.724 1.980 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.196 6.393 3.054 1.00 0.00 H new ATOM 906 N HIS A 60 -2.254 8.772 -4.833 1.00 0.00 N ATOM 907 CA HIS A 60 -1.612 8.962 -6.129 1.00 0.00 C ATOM 908 C HIS A 60 -0.508 10.012 -6.041 1.00 0.00 C ATOM 909 O HIS A 60 0.583 9.824 -6.577 1.00 0.00 O ATOM 910 CB HIS A 60 -2.645 9.379 -7.177 1.00 0.00 C ATOM 911 CG HIS A 60 -3.195 10.755 -6.962 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.912 11.271 -5.936 1.00 0.00 N flip ATOM 913 CD2 HIS A 60 -3.032 11.781 -7.868 1.00 0.00 C flip ATOM 914 CE1 HIS A 60 -4.165 12.587 -6.238 1.00 0.00 C flip ATOM 915 NE2 HIS A 60 -3.623 12.870 -7.408 1.00 0.00 N flip ATOM 0 H HIS A 60 -3.273 8.794 -4.860 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.164 8.014 -6.427 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.188 9.330 -8.165 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.467 8.663 -7.170 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.504 11.707 -8.807 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.718 13.278 -5.619 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.655 13.775 -7.877 1.00 0.00 H new ATOM 924 N GLU A 61 -0.801 11.116 -5.361 1.00 0.00 N ATOM 925 CA GLU A 61 0.167 12.195 -5.205 1.00 0.00 C ATOM 926 C GLU A 61 1.317 11.767 -4.298 1.00 0.00 C ATOM 927 O GLU A 61 2.423 12.301 -4.386 1.00 0.00 O ATOM 928 CB GLU A 61 -0.513 13.440 -4.631 1.00 0.00 C ATOM 929 CG GLU A 61 -1.259 14.260 -5.670 1.00 0.00 C ATOM 930 CD GLU A 61 -1.360 15.726 -5.294 1.00 0.00 C ATOM 931 OE1 GLU A 61 -0.329 16.427 -5.354 1.00 0.00 O ATOM 932 OE2 GLU A 61 -2.472 16.171 -4.941 1.00 0.00 O ATOM 0 H GLU A 61 -1.700 11.286 -4.910 1.00 0.00 H new ATOM 0 HA GLU A 61 0.572 12.431 -6.189 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.211 13.135 -3.851 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.240 14.069 -4.157 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.753 14.169 -6.631 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.262 13.852 -5.798 1.00 0.00 H new ATOM 939 N HIS A 62 1.047 10.800 -3.426 1.00 0.00 N ATOM 940 CA HIS A 62 2.059 10.300 -2.503 1.00 0.00 C ATOM 941 C HIS A 62 2.436 8.860 -2.838 1.00 0.00 C ATOM 942 O HIS A 62 1.896 7.905 -2.280 1.00 0.00 O ATOM 943 CB HIS A 62 1.552 10.384 -1.063 1.00 0.00 C ATOM 944 CG HIS A 62 0.907 11.694 -0.731 1.00 0.00 C ATOM 945 ND1 HIS A 62 -0.246 12.250 -1.171 1.00 0.00 N flip ATOM 946 CD2 HIS A 62 1.454 12.600 0.153 1.00 0.00 C flip ATOM 947 CE1 HIS A 62 -0.374 13.468 -0.551 1.00 0.00 C flip ATOM 948 NE2 HIS A 62 0.665 13.656 0.243 1.00 0.00 N flip ATOM 0 H HIS A 62 0.137 10.348 -3.340 1.00 0.00 H new ATOM 0 HA HIS A 62 2.948 10.923 -2.605 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.835 9.581 -0.892 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.387 10.216 -0.382 1.00 0.00 H new ATOM 0 HD2 HIS A 62 2.383 12.467 0.688 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.191 14.160 -0.690 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.830 14.476 0.826 1.00 0.00 H new ATOM 957 N PRO A 63 3.385 8.698 -3.773 1.00 0.00 N ATOM 958 CA PRO A 63 3.855 7.378 -4.204 1.00 0.00 C ATOM 959 C PRO A 63 4.661 6.668 -3.122 1.00 0.00 C ATOM 960 O PRO A 63 4.654 5.440 -3.034 1.00 0.00 O ATOM 961 CB PRO A 63 4.741 7.694 -5.411 1.00 0.00 C ATOM 962 CG PRO A 63 5.200 9.094 -5.188 1.00 0.00 C ATOM 963 CD PRO A 63 4.072 9.792 -4.480 1.00 0.00 C ATOM 0 HA PRO A 63 3.028 6.704 -4.430 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.584 7.006 -5.474 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.185 7.603 -6.344 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.110 9.115 -4.588 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.430 9.585 -6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.439 10.550 -3.788 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.408 10.297 -5.182 1.00 0.00 H new ATOM 971 N ASP A 64 5.355 7.448 -2.301 1.00 0.00 N ATOM 972 CA ASP A 64 6.166 6.894 -1.223 1.00 0.00 C ATOM 973 C ASP A 64 5.325 6.005 -0.312 1.00 0.00 C ATOM 974 O ASP A 64 5.760 4.928 0.097 1.00 0.00 O ATOM 975 CB ASP A 64 6.809 8.018 -0.409 1.00 0.00 C ATOM 976 CG ASP A 64 7.648 7.494 0.740 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.527 6.643 0.493 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.424 7.934 1.888 1.00 0.00 O ATOM 0 H ASP A 64 5.372 8.466 -2.361 1.00 0.00 H new ATOM 0 HA ASP A 64 6.952 6.285 -1.669 1.00 0.00 H new ATOM 0 HB2 ASP A 64 7.434 8.625 -1.064 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.029 8.671 -0.017 1.00 0.00 H new ATOM 983 N LEU A 65 4.120 6.465 0.005 1.00 0.00 N ATOM 984 CA LEU A 65 3.217 5.713 0.869 1.00 0.00 C ATOM 985 C LEU A 65 2.670 4.484 0.149 1.00 0.00 C ATOM 986 O LEU A 65 2.558 3.407 0.736 1.00 0.00 O ATOM 987 CB LEU A 65 2.062 6.603 1.331 1.00 0.00 C ATOM 988 CG LEU A 65 2.287 7.373 2.633 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.226 8.448 2.807 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.286 6.422 3.822 1.00 0.00 C ATOM 0 H LEU A 65 3.746 7.355 -0.323 1.00 0.00 H new ATOM 0 HA LEU A 65 3.782 5.380 1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.845 7.321 0.540 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.175 5.981 1.449 1.00 0.00 H new ATOM 0 HG LEU A 65 3.262 7.858 2.582 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.402 8.986 3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.274 9.146 1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.240 7.985 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.447 6.987 4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.326 5.908 3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.084 5.689 3.702 1.00 0.00 H new ATOM 1002 N ILE A 66 2.335 4.653 -1.126 1.00 0.00 N ATOM 1003 CA ILE A 66 1.804 3.557 -1.927 1.00 0.00 C ATOM 1004 C ILE A 66 2.756 2.366 -1.929 1.00 0.00 C ATOM 1005 O ILE A 66 2.330 1.216 -1.814 1.00 0.00 O ATOM 1006 CB ILE A 66 1.545 3.996 -3.380 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.464 5.077 -3.425 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.142 2.800 -4.231 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.257 5.669 -4.802 1.00 0.00 C ATOM 0 H ILE A 66 2.422 5.538 -1.626 1.00 0.00 H new ATOM 0 HA ILE A 66 0.859 3.262 -1.471 1.00 0.00 H new ATOM 0 HB ILE A 66 2.466 4.413 -3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.477 4.653 -3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.731 5.875 -2.732 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.962 3.126 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.942 2.060 -4.221 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.232 2.356 -3.827 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.524 6.428 -4.758 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.186 6.123 -5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.041 4.882 -5.495 1.00 0.00 H new ATOM 1021 N VAL A 67 4.049 2.649 -2.059 1.00 0.00 N ATOM 1022 CA VAL A 67 5.063 1.601 -2.073 1.00 0.00 C ATOM 1023 C VAL A 67 5.231 0.981 -0.690 1.00 0.00 C ATOM 1024 O VAL A 67 5.330 -0.238 -0.553 1.00 0.00 O ATOM 1025 CB VAL A 67 6.423 2.144 -2.549 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.478 1.048 -2.510 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.303 2.730 -3.947 1.00 0.00 C ATOM 0 H VAL A 67 4.418 3.595 -2.156 1.00 0.00 H new ATOM 0 HA VAL A 67 4.720 0.837 -2.771 1.00 0.00 H new ATOM 0 HB VAL A 67 6.734 2.940 -1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.433 1.450 -2.850 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.582 0.679 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.176 0.229 -3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.274 3.109 -4.267 1.00 0.00 H new ATOM 0 HG22 VAL A 67 5.969 1.956 -4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.580 3.546 -3.939 1.00 0.00 H new ATOM 1037 N GLY A 68 5.262 1.829 0.334 1.00 0.00 N ATOM 1038 CA GLY A 68 5.418 1.345 1.693 1.00 0.00 C ATOM 1039 C GLY A 68 4.488 0.190 2.008 1.00 0.00 C ATOM 1040 O GLY A 68 4.931 -0.872 2.446 1.00 0.00 O ATOM 0 H GLY A 68 5.182 2.842 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.450 1.029 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.228 2.161 2.390 1.00 0.00 H new ATOM 1044 N PHE A 69 3.194 0.396 1.785 1.00 0.00 N ATOM 1045 CA PHE A 69 2.199 -0.636 2.050 1.00 0.00 C ATOM 1046 C PHE A 69 2.701 -2.005 1.600 1.00 0.00 C ATOM 1047 O PHE A 69 3.005 -2.867 2.423 1.00 0.00 O ATOM 1048 CB PHE A 69 0.886 -0.303 1.339 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.175 -1.352 1.516 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.777 -1.545 2.748 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.569 -2.144 0.450 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.754 -2.509 2.915 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.545 -3.109 0.610 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.137 -3.293 1.844 1.00 0.00 C ATOM 0 H PHE A 69 2.810 1.268 1.421 1.00 0.00 H new ATOM 0 HA PHE A 69 2.024 -0.669 3.125 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.510 0.649 1.714 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.082 -0.172 0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.480 -0.935 3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.108 -2.006 -0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -2.217 -2.649 3.881 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.845 -3.719 -0.229 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.898 -4.049 1.972 1.00 0.00 H new ATOM 1064 N ASN A 70 2.785 -2.195 0.288 1.00 0.00 N ATOM 1065 CA ASN A 70 3.249 -3.459 -0.273 1.00 0.00 C ATOM 1066 C ASN A 70 4.609 -3.843 0.303 1.00 0.00 C ATOM 1067 O ASN A 70 4.905 -5.023 0.489 1.00 0.00 O ATOM 1068 CB ASN A 70 3.338 -3.363 -1.798 1.00 0.00 C ATOM 1069 CG ASN A 70 2.053 -2.852 -2.420 1.00 0.00 C ATOM 1070 OD1 ASN A 70 0.977 -3.405 -2.193 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.160 -1.790 -3.211 1.00 0.00 N ATOM 0 H ASN A 70 2.538 -1.490 -0.407 1.00 0.00 H new ATOM 0 HA ASN A 70 2.529 -4.232 -0.006 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.159 -2.700 -2.070 1.00 0.00 H new ATOM 0 HB3 ASN A 70 3.572 -4.345 -2.208 1.00 0.00 H new ATOM 0 HD21 ASN A 70 1.330 -1.401 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.072 -1.363 -3.371 1.00 0.00 H new ATOM 1078 N ALA A 71 5.431 -2.838 0.584 1.00 0.00 N ATOM 1079 CA ALA A 71 6.758 -3.070 1.142 1.00 0.00 C ATOM 1080 C ALA A 71 6.688 -3.970 2.371 1.00 0.00 C ATOM 1081 O ALA A 71 7.290 -5.043 2.402 1.00 0.00 O ATOM 1082 CB ALA A 71 7.422 -1.746 1.492 1.00 0.00 C ATOM 0 H ALA A 71 5.202 -1.855 0.435 1.00 0.00 H new ATOM 0 HA ALA A 71 7.359 -3.577 0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.412 -1.934 1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 71 7.516 -1.137 0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.815 -1.217 2.227 1.00 0.00 H new ATOM 1088 N PHE A 72 5.949 -3.526 3.382 1.00 0.00 N ATOM 1089 CA PHE A 72 5.801 -4.291 4.615 1.00 0.00 C ATOM 1090 C PHE A 72 4.868 -5.480 4.408 1.00 0.00 C ATOM 1091 O PHE A 72 5.210 -6.617 4.735 1.00 0.00 O ATOM 1092 CB PHE A 72 5.266 -3.396 5.734 1.00 0.00 C ATOM 1093 CG PHE A 72 3.767 -3.375 5.820 1.00 0.00 C ATOM 1094 CD1 PHE A 72 3.028 -2.492 5.049 1.00 0.00 C ATOM 1095 CD2 PHE A 72 3.096 -4.238 6.672 1.00 0.00 C ATOM 1096 CE1 PHE A 72 1.648 -2.470 5.126 1.00 0.00 C ATOM 1097 CE2 PHE A 72 1.717 -4.221 6.752 1.00 0.00 C ATOM 1098 CZ PHE A 72 0.992 -3.336 5.979 1.00 0.00 C ATOM 0 H PHE A 72 5.443 -2.640 3.372 1.00 0.00 H new ATOM 0 HA PHE A 72 6.783 -4.668 4.900 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.672 -3.737 6.686 1.00 0.00 H new ATOM 0 HB3 PHE A 72 5.627 -2.379 5.579 1.00 0.00 H new ATOM 0 HD1 PHE A 72 3.536 -1.813 4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.658 -4.932 7.280 1.00 0.00 H new ATOM 0 HE1 PHE A 72 1.084 -1.777 4.520 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.206 -4.900 7.419 1.00 0.00 H new ATOM 0 HZ PHE A 72 -0.086 -3.321 6.041 1.00 0.00 H new ATOM 1108 N LEU A 73 3.686 -5.209 3.864 1.00 0.00 N ATOM 1109 CA LEU A 73 2.701 -6.255 3.613 1.00 0.00 C ATOM 1110 C LEU A 73 3.374 -7.525 3.101 1.00 0.00 C ATOM 1111 O LEU A 73 4.201 -7.494 2.189 1.00 0.00 O ATOM 1112 CB LEU A 73 1.661 -5.772 2.602 1.00 0.00 C ATOM 1113 CG LEU A 73 0.658 -6.820 2.118 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -0.459 -7.000 3.135 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.089 -6.427 0.763 1.00 0.00 C ATOM 0 H LEU A 73 3.387 -4.274 3.588 1.00 0.00 H new ATOM 0 HA LEU A 73 2.203 -6.484 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.107 -4.946 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.186 -5.372 1.734 1.00 0.00 H new ATOM 0 HG LEU A 73 1.179 -7.771 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.163 -7.749 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.037 -7.327 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.979 -6.052 3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.623 -7.184 0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.417 -5.465 0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.898 -6.350 0.037 1.00 0.00 H new