USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 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 -158:sc= -0.544 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -54:sc= 0.0313 USER MOD Single : A 30 THR OG1 : rot 178:sc= 0.0793 USER MOD Single : A 31 TYR OH : rot 180:sc=-0.00174 USER MOD Single : A 32 ASN : amide:sc= -2.27! C(o=-2.3!,f=-4!) USER MOD Single : A 38 MET CE :methyl 158:sc= -4.11! (180deg=-5.2!) USER MOD Single : A 39 LYS NZ :NH3+ 165:sc=-0.00641 (180deg=-0.115) USER MOD Single : A 42 LYS NZ :NH3+ 161:sc= -0.0444 (180deg=-0.338) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0325 X(o=-0.032,f=-0.37) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -77:sc= 0.493 USER MOD Single : A 57 GLN : amide:sc= -0.0327 X(o=-0.033,f=-0.046) USER MOD Single : A 60 HIS : no HD1:sc= -2.46 K(o=-2.5,f=-0.23) USER MOD Single : A 62 HIS : no HD1:sc= -0.508 X(o=-0.51,f=-0.086) USER MOD Single : A 70 ASN : amide:sc= -0.0399 K(o=-0.04,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.272 0.214 10.054 1.00 0.00 N ATOM 187 CA TYR A 16 2.400 1.082 8.890 1.00 0.00 C ATOM 188 C TYR A 16 1.186 1.996 8.755 1.00 0.00 C ATOM 189 O TYR A 16 1.306 3.151 8.345 1.00 0.00 O ATOM 190 CB TYR A 16 2.566 0.246 7.620 1.00 0.00 C ATOM 191 CG TYR A 16 2.049 0.929 6.373 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.686 1.083 6.157 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.925 1.421 5.413 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.209 1.706 5.020 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.457 2.045 4.273 1.00 0.00 C ATOM 196 CZ TYR A 16 1.098 2.185 4.081 1.00 0.00 C ATOM 197 OH TYR A 16 0.627 2.807 2.947 1.00 0.00 O ATOM 0 HA TYR A 16 3.286 1.702 9.027 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.622 0.012 7.485 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.043 -0.702 7.748 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.013 0.709 6.890 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.989 1.314 5.561 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.854 1.817 4.867 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.151 2.421 3.536 1.00 0.00 H new ATOM 0 HH TYR A 16 1.311 2.771 2.246 1.00 0.00 H new ATOM 207 N LEU A 17 0.017 1.471 9.106 1.00 0.00 N ATOM 208 CA LEU A 17 -1.221 2.238 9.026 1.00 0.00 C ATOM 209 C LEU A 17 -1.133 3.504 9.872 1.00 0.00 C ATOM 210 O LEU A 17 -1.444 4.599 9.404 1.00 0.00 O ATOM 211 CB LEU A 17 -2.404 1.384 9.486 1.00 0.00 C ATOM 212 CG LEU A 17 -3.793 1.971 9.235 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.816 0.861 9.049 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.200 2.887 10.380 1.00 0.00 C ATOM 0 H LEU A 17 -0.099 0.517 9.449 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.373 2.528 7.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.344 0.417 8.986 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.298 1.198 10.555 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.757 2.561 8.319 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.799 1.298 8.871 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.533 0.245 8.195 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.850 0.244 9.947 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.191 3.296 10.184 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.219 2.320 11.311 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.482 3.702 10.466 1.00 0.00 H new ATOM 226 N ASP A 18 -0.704 3.346 11.120 1.00 0.00 N ATOM 227 CA ASP A 18 -0.572 4.477 12.031 1.00 0.00 C ATOM 228 C ASP A 18 -0.039 5.705 11.300 1.00 0.00 C ATOM 229 O ASP A 18 -0.447 6.831 11.581 1.00 0.00 O ATOM 230 CB ASP A 18 0.356 4.117 13.193 1.00 0.00 C ATOM 231 CG ASP A 18 1.813 4.393 12.877 1.00 0.00 C ATOM 232 OD1 ASP A 18 2.300 3.895 11.840 1.00 0.00 O ATOM 233 OD2 ASP A 18 2.465 5.108 13.665 1.00 0.00 O ATOM 0 H ASP A 18 -0.442 2.446 11.523 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.561 4.712 12.425 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.065 4.685 14.076 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.234 3.062 13.438 1.00 0.00 H new ATOM 238 N GLN A 19 0.875 5.478 10.362 1.00 0.00 N ATOM 239 CA GLN A 19 1.464 6.567 9.592 1.00 0.00 C ATOM 240 C GLN A 19 0.392 7.337 8.828 1.00 0.00 C ATOM 241 O GLN A 19 0.274 8.556 8.962 1.00 0.00 O ATOM 242 CB GLN A 19 2.509 6.023 8.616 1.00 0.00 C ATOM 243 CG GLN A 19 3.743 5.456 9.300 1.00 0.00 C ATOM 244 CD GLN A 19 4.695 6.537 9.774 1.00 0.00 C ATOM 245 OE1 GLN A 19 5.249 7.289 8.971 1.00 0.00 O ATOM 246 NE2 GLN A 19 4.891 6.620 11.085 1.00 0.00 N ATOM 0 H GLN A 19 1.223 4.551 10.117 1.00 0.00 H new ATOM 0 HA GLN A 19 1.948 7.250 10.290 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.053 5.245 8.005 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.813 6.822 7.940 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.435 4.849 10.151 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.265 4.794 8.609 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.411 5.976 11.714 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.521 7.327 11.463 1.00 0.00 H new ATOM 255 N VAL A 20 -0.389 6.619 8.028 1.00 0.00 N ATOM 256 CA VAL A 20 -1.453 7.234 7.244 1.00 0.00 C ATOM 257 C VAL A 20 -2.300 8.166 8.103 1.00 0.00 C ATOM 258 O VAL A 20 -2.655 9.267 7.681 1.00 0.00 O ATOM 259 CB VAL A 20 -2.367 6.171 6.605 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.520 6.833 5.866 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.568 5.275 5.671 1.00 0.00 C ATOM 0 H VAL A 20 -0.305 5.610 7.906 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.971 7.810 6.454 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.784 5.550 7.398 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.155 6.067 5.421 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.106 7.429 6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.126 7.479 5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.229 4.530 5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.121 5.879 4.881 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.781 4.773 6.233 1.00 0.00 H new ATOM 271 N LYS A 21 -2.622 7.719 9.312 1.00 0.00 N ATOM 272 CA LYS A 21 -3.426 8.512 10.233 1.00 0.00 C ATOM 273 C LYS A 21 -2.778 9.868 10.492 1.00 0.00 C ATOM 274 O LYS A 21 -3.419 10.910 10.351 1.00 0.00 O ATOM 275 CB LYS A 21 -3.613 7.763 11.555 1.00 0.00 C ATOM 276 CG LYS A 21 -4.393 8.550 12.594 1.00 0.00 C ATOM 277 CD LYS A 21 -3.973 8.176 14.006 1.00 0.00 C ATOM 278 CE LYS A 21 -4.167 9.336 14.971 1.00 0.00 C ATOM 279 NZ LYS A 21 -3.053 10.321 14.885 1.00 0.00 N ATOM 0 H LYS A 21 -2.338 6.810 9.677 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.401 8.677 9.775 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.129 6.823 11.361 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.634 7.511 11.962 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.236 9.617 12.437 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.459 8.363 12.469 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.555 7.319 14.345 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.926 7.872 14.007 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.111 9.835 14.753 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.236 8.954 15.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.222 11.096 15.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.155 9.851 15.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.003 10.705 13.920 1.00 0.00 H new ATOM 293 N ILE A 22 -1.504 9.847 10.870 1.00 0.00 N ATOM 294 CA ILE A 22 -0.770 11.076 11.146 1.00 0.00 C ATOM 295 C ILE A 22 -0.688 11.958 9.904 1.00 0.00 C ATOM 296 O ILE A 22 -1.070 13.128 9.936 1.00 0.00 O ATOM 297 CB ILE A 22 0.657 10.779 11.645 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.608 9.986 12.952 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.433 12.074 11.833 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.892 9.246 13.258 1.00 0.00 C ATOM 0 H ILE A 22 -0.959 8.993 10.992 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.318 11.602 11.928 1.00 0.00 H new ATOM 0 HB ILE A 22 1.171 10.177 10.895 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.386 10.668 13.773 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.212 9.270 12.902 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.439 11.847 12.186 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.493 12.604 10.882 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.924 12.700 12.566 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.785 8.706 14.199 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.105 8.539 12.456 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.712 9.959 13.340 1.00 0.00 H new ATOM 312 N ARG A 23 -0.190 11.388 8.812 1.00 0.00 N ATOM 313 CA ARG A 23 -0.060 12.123 7.559 1.00 0.00 C ATOM 314 C ARG A 23 -1.378 12.791 7.181 1.00 0.00 C ATOM 315 O ARG A 23 -1.406 13.963 6.803 1.00 0.00 O ATOM 316 CB ARG A 23 0.389 11.184 6.437 1.00 0.00 C ATOM 317 CG ARG A 23 1.898 11.085 6.293 1.00 0.00 C ATOM 318 CD ARG A 23 2.457 12.243 5.481 1.00 0.00 C ATOM 319 NE ARG A 23 2.327 13.517 6.182 1.00 0.00 N ATOM 320 CZ ARG A 23 3.030 13.836 7.263 1.00 0.00 C ATOM 321 NH1 ARG A 23 3.908 12.979 7.764 1.00 0.00 N ATOM 322 NH2 ARG A 23 2.854 15.016 7.846 1.00 0.00 N ATOM 0 H ARG A 23 0.130 10.420 8.769 1.00 0.00 H new ATOM 0 HA ARG A 23 0.693 12.899 7.698 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.016 10.189 6.624 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.036 11.529 5.494 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.359 11.076 7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.158 10.142 5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.508 12.057 5.260 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.936 12.300 4.525 1.00 0.00 H new ATOM 0 HE ARG A 23 1.660 14.199 5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.046 12.071 7.319 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.446 13.227 8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.179 15.678 7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.394 15.260 8.676 1.00 0.00 H new ATOM 336 N PHE A 24 -2.468 12.039 7.285 1.00 0.00 N ATOM 337 CA PHE A 24 -3.790 12.558 6.953 1.00 0.00 C ATOM 338 C PHE A 24 -4.555 12.946 8.214 1.00 0.00 C ATOM 339 O PHE A 24 -5.749 12.675 8.338 1.00 0.00 O ATOM 340 CB PHE A 24 -4.585 11.518 6.160 1.00 0.00 C ATOM 341 CG PHE A 24 -4.120 11.363 4.740 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.459 12.303 3.780 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.344 10.279 4.366 1.00 0.00 C ATOM 344 CE1 PHE A 24 -4.033 12.162 2.472 1.00 0.00 C ATOM 345 CE2 PHE A 24 -2.914 10.133 3.060 1.00 0.00 C ATOM 346 CZ PHE A 24 -3.259 11.077 2.112 1.00 0.00 C ATOM 0 H PHE A 24 -2.462 11.068 7.597 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.659 13.450 6.340 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.512 10.555 6.665 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.638 11.800 6.160 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.062 13.155 4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.071 9.538 5.103 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.306 12.900 1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.309 9.282 2.781 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.924 10.966 1.091 1.00 0.00 H new ATOM 356 N GLY A 25 -3.858 13.582 9.151 1.00 0.00 N ATOM 357 CA GLY A 25 -4.486 13.997 10.391 1.00 0.00 C ATOM 358 C GLY A 25 -5.842 14.638 10.168 1.00 0.00 C ATOM 359 O GLY A 25 -6.877 14.011 10.392 1.00 0.00 O ATOM 0 H GLY A 25 -2.869 13.817 9.073 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.599 13.132 11.044 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.834 14.703 10.906 1.00 0.00 H new ATOM 363 N SER A 26 -5.836 15.892 9.728 1.00 0.00 N ATOM 364 CA SER A 26 -7.075 16.621 9.480 1.00 0.00 C ATOM 365 C SER A 26 -7.596 16.343 8.073 1.00 0.00 C ATOM 366 O SER A 26 -8.117 17.236 7.405 1.00 0.00 O ATOM 367 CB SER A 26 -6.853 18.123 9.666 1.00 0.00 C ATOM 368 OG SER A 26 -8.079 18.794 9.898 1.00 0.00 O ATOM 0 H SER A 26 -4.988 16.425 9.536 1.00 0.00 H new ATOM 0 HA SER A 26 -7.820 16.279 10.199 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.177 18.293 10.504 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.371 18.535 8.779 1.00 0.00 H new ATOM 0 HG SER A 26 -8.707 18.587 9.175 1.00 0.00 H new ATOM 374 N ASP A 27 -7.452 15.098 7.631 1.00 0.00 N ATOM 375 CA ASP A 27 -7.909 14.701 6.305 1.00 0.00 C ATOM 376 C ASP A 27 -8.852 13.505 6.391 1.00 0.00 C ATOM 377 O ASP A 27 -8.466 12.360 6.152 1.00 0.00 O ATOM 378 CB ASP A 27 -6.715 14.361 5.411 1.00 0.00 C ATOM 379 CG ASP A 27 -6.070 15.596 4.813 1.00 0.00 C ATOM 380 OD1 ASP A 27 -6.718 16.256 3.975 1.00 0.00 O ATOM 381 OD2 ASP A 27 -4.917 15.901 5.183 1.00 0.00 O ATOM 0 H ASP A 27 -7.023 14.347 8.172 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.452 15.539 5.869 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.974 13.813 5.993 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.042 13.700 4.608 1.00 0.00 H new ATOM 386 N PRO A 28 -10.119 13.773 6.741 1.00 0.00 N ATOM 387 CA PRO A 28 -11.143 12.732 6.867 1.00 0.00 C ATOM 388 C PRO A 28 -11.538 12.141 5.518 1.00 0.00 C ATOM 389 O PRO A 28 -11.935 10.979 5.432 1.00 0.00 O ATOM 390 CB PRO A 28 -12.327 13.473 7.493 1.00 0.00 C ATOM 391 CG PRO A 28 -12.136 14.897 7.096 1.00 0.00 C ATOM 392 CD PRO A 28 -10.649 15.114 7.040 1.00 0.00 C ATOM 0 HA PRO A 28 -10.792 11.885 7.457 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -13.277 13.084 7.126 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -12.335 13.362 8.577 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.597 15.098 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.602 15.569 7.817 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.377 15.835 6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.263 15.497 7.985 1.00 0.00 H new ATOM 400 N ALA A 29 -11.426 12.947 4.468 1.00 0.00 N ATOM 401 CA ALA A 29 -11.769 12.502 3.123 1.00 0.00 C ATOM 402 C ALA A 29 -10.822 11.404 2.650 1.00 0.00 C ATOM 403 O ALA A 29 -11.258 10.332 2.230 1.00 0.00 O ATOM 404 CB ALA A 29 -11.744 13.677 2.156 1.00 0.00 C ATOM 0 H ALA A 29 -11.100 13.912 4.523 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.777 12.089 3.149 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.002 13.330 1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.466 14.428 2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.746 14.115 2.142 1.00 0.00 H new ATOM 410 N THR A 30 -9.523 11.679 2.719 1.00 0.00 N ATOM 411 CA THR A 30 -8.515 10.716 2.296 1.00 0.00 C ATOM 412 C THR A 30 -8.466 9.520 3.240 1.00 0.00 C ATOM 413 O THR A 30 -8.360 8.374 2.802 1.00 0.00 O ATOM 414 CB THR A 30 -7.116 11.359 2.229 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.188 12.617 1.549 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.134 10.445 1.513 1.00 0.00 C ATOM 0 H THR A 30 -9.145 12.561 3.064 1.00 0.00 H new ATOM 0 HA THR A 30 -8.800 10.378 1.300 1.00 0.00 H new ATOM 0 HB THR A 30 -6.763 11.517 3.248 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.302 13.035 1.540 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.154 10.920 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.060 9.499 2.050 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.484 10.260 0.497 1.00 0.00 H new ATOM 424 N TYR A 31 -8.546 9.793 4.538 1.00 0.00 N ATOM 425 CA TYR A 31 -8.510 8.738 5.544 1.00 0.00 C ATOM 426 C TYR A 31 -9.745 7.847 5.445 1.00 0.00 C ATOM 427 O TYR A 31 -9.673 6.641 5.676 1.00 0.00 O ATOM 428 CB TYR A 31 -8.417 9.345 6.945 1.00 0.00 C ATOM 429 CG TYR A 31 -7.875 8.389 7.984 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.662 7.740 7.794 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.577 8.136 9.157 1.00 0.00 C ATOM 432 CE1 TYR A 31 -6.163 6.865 8.740 1.00 0.00 C ATOM 433 CE2 TYR A 31 -8.086 7.264 10.109 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.879 6.631 9.896 1.00 0.00 C ATOM 435 OH TYR A 31 -6.385 5.761 10.841 1.00 0.00 O ATOM 0 H TYR A 31 -8.636 10.735 4.918 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.627 8.126 5.360 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.779 10.228 6.908 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.407 9.680 7.253 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.099 7.922 6.891 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.522 8.630 9.327 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.219 6.367 8.576 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.644 7.079 11.015 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.009 5.708 11.595 1.00 0.00 H new ATOM 445 N ASN A 32 -10.876 8.452 5.098 1.00 0.00 N ATOM 446 CA ASN A 32 -12.128 7.715 4.967 1.00 0.00 C ATOM 447 C ASN A 32 -12.023 6.655 3.875 1.00 0.00 C ATOM 448 O ASN A 32 -12.472 5.523 4.049 1.00 0.00 O ATOM 449 CB ASN A 32 -13.278 8.674 4.654 1.00 0.00 C ATOM 450 CG ASN A 32 -13.885 9.277 5.906 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.453 8.987 7.021 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.894 10.122 5.726 1.00 0.00 N ATOM 0 H ASN A 32 -10.952 9.450 4.902 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.328 7.216 5.915 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.915 9.474 4.008 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.051 8.142 4.099 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -15.343 10.559 6.531 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -15.220 10.334 4.783 1.00 0.00 H new ATOM 459 N GLY A 33 -11.425 7.030 2.748 1.00 0.00 N ATOM 460 CA GLY A 33 -11.271 6.100 1.645 1.00 0.00 C ATOM 461 C GLY A 33 -10.503 4.854 2.039 1.00 0.00 C ATOM 462 O GLY A 33 -10.972 3.735 1.831 1.00 0.00 O ATOM 0 H GLY A 33 -11.045 7.961 2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.256 5.814 1.275 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.754 6.597 0.824 1.00 0.00 H new ATOM 466 N PHE A 34 -9.319 5.047 2.610 1.00 0.00 N ATOM 467 CA PHE A 34 -8.483 3.929 3.032 1.00 0.00 C ATOM 468 C PHE A 34 -9.283 2.939 3.874 1.00 0.00 C ATOM 469 O PHE A 34 -8.914 1.770 3.995 1.00 0.00 O ATOM 470 CB PHE A 34 -7.279 4.437 3.829 1.00 0.00 C ATOM 471 CG PHE A 34 -6.281 3.364 4.156 1.00 0.00 C ATOM 472 CD1 PHE A 34 -5.629 2.675 3.146 1.00 0.00 C ATOM 473 CD2 PHE A 34 -5.994 3.045 5.474 1.00 0.00 C ATOM 474 CE1 PHE A 34 -4.710 1.687 3.445 1.00 0.00 C ATOM 475 CE2 PHE A 34 -5.075 2.058 5.778 1.00 0.00 C ATOM 476 CZ PHE A 34 -4.432 1.379 4.762 1.00 0.00 C ATOM 0 H PHE A 34 -8.917 5.967 2.791 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.128 3.416 2.138 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -6.782 5.223 3.260 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.632 4.889 4.756 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.841 2.913 2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.494 3.573 6.272 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.209 1.156 2.649 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.860 1.818 6.809 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.713 0.608 4.997 1.00 0.00 H new ATOM 486 N LEU A 35 -10.379 3.415 4.453 1.00 0.00 N ATOM 487 CA LEU A 35 -11.233 2.573 5.284 1.00 0.00 C ATOM 488 C LEU A 35 -12.317 1.902 4.447 1.00 0.00 C ATOM 489 O LEU A 35 -12.650 0.738 4.665 1.00 0.00 O ATOM 490 CB LEU A 35 -11.873 3.404 6.398 1.00 0.00 C ATOM 491 CG LEU A 35 -10.951 3.808 7.549 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.643 4.808 8.462 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.510 2.582 8.335 1.00 0.00 C ATOM 0 H LEU A 35 -10.698 4.380 4.363 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.612 1.796 5.730 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.287 4.310 5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.709 2.839 6.810 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.065 4.284 7.129 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.971 5.084 9.275 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.907 5.699 7.892 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.547 4.359 8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.854 2.889 9.150 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.386 2.078 8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.974 1.900 7.675 1.00 0.00 H new ATOM 505 N GLU A 36 -12.861 2.645 3.488 1.00 0.00 N ATOM 506 CA GLU A 36 -13.907 2.120 2.618 1.00 0.00 C ATOM 507 C GLU A 36 -13.355 1.037 1.696 1.00 0.00 C ATOM 508 O GLU A 36 -14.096 0.180 1.214 1.00 0.00 O ATOM 509 CB GLU A 36 -14.522 3.248 1.787 1.00 0.00 C ATOM 510 CG GLU A 36 -13.823 3.475 0.457 1.00 0.00 C ATOM 511 CD GLU A 36 -14.549 4.476 -0.420 1.00 0.00 C ATOM 512 OE1 GLU A 36 -15.311 5.301 0.127 1.00 0.00 O ATOM 513 OE2 GLU A 36 -14.357 4.435 -1.653 1.00 0.00 O ATOM 0 H GLU A 36 -12.595 3.611 3.294 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.680 1.678 3.247 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -15.572 3.021 1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -14.493 4.171 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.808 3.827 0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.741 2.526 -0.073 1.00 0.00 H new ATOM 520 N ILE A 37 -12.049 1.083 1.455 1.00 0.00 N ATOM 521 CA ILE A 37 -11.397 0.106 0.592 1.00 0.00 C ATOM 522 C ILE A 37 -11.193 -1.220 1.318 1.00 0.00 C ATOM 523 O ILE A 37 -11.530 -2.283 0.796 1.00 0.00 O ATOM 524 CB ILE A 37 -10.034 0.618 0.090 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.213 1.912 -0.707 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.349 -0.443 -0.758 1.00 0.00 C ATOM 527 CD1 ILE A 37 -8.981 2.790 -0.718 1.00 0.00 C ATOM 0 H ILE A 37 -11.422 1.786 1.845 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.055 -0.048 -0.263 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.402 0.829 0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.481 1.663 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.047 2.475 -0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.387 -0.066 -1.105 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.193 -1.341 -0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.976 -0.683 -1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.180 3.689 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.724 3.070 0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.150 2.245 -1.165 1.00 0.00 H new ATOM 539 N MET A 38 -10.642 -1.149 2.525 1.00 0.00 N ATOM 540 CA MET A 38 -10.396 -2.344 3.324 1.00 0.00 C ATOM 541 C MET A 38 -11.688 -3.123 3.548 1.00 0.00 C ATOM 542 O MET A 38 -11.691 -4.354 3.549 1.00 0.00 O ATOM 543 CB MET A 38 -9.776 -1.964 4.670 1.00 0.00 C ATOM 544 CG MET A 38 -8.355 -1.437 4.558 1.00 0.00 C ATOM 545 SD MET A 38 -7.120 -2.750 4.622 1.00 0.00 S ATOM 546 CE MET A 38 -6.888 -3.082 2.878 1.00 0.00 C ATOM 0 H MET A 38 -10.357 -0.277 2.971 1.00 0.00 H new ATOM 0 HA MET A 38 -9.699 -2.980 2.778 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.399 -1.207 5.147 1.00 0.00 H new ATOM 0 HB3 MET A 38 -9.780 -2.837 5.322 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.248 -0.888 3.622 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.169 -0.729 5.366 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.920 -3.558 2.724 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.679 -3.744 2.525 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.924 -2.146 2.321 1.00 0.00 H new ATOM 556 N LYS A 39 -12.786 -2.398 3.737 1.00 0.00 N ATOM 557 CA LYS A 39 -14.085 -3.021 3.960 1.00 0.00 C ATOM 558 C LYS A 39 -14.373 -4.076 2.897 1.00 0.00 C ATOM 559 O LYS A 39 -14.807 -5.184 3.212 1.00 0.00 O ATOM 560 CB LYS A 39 -15.189 -1.961 3.955 1.00 0.00 C ATOM 561 CG LYS A 39 -15.343 -1.236 5.281 1.00 0.00 C ATOM 562 CD LYS A 39 -16.291 -0.054 5.163 1.00 0.00 C ATOM 563 CE LYS A 39 -17.736 -0.474 5.382 1.00 0.00 C ATOM 564 NZ LYS A 39 -18.019 -0.766 6.814 1.00 0.00 N ATOM 0 H LYS A 39 -12.802 -1.378 3.740 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.063 -3.510 4.934 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -14.976 -1.231 3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.136 -2.436 3.698 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.716 -1.929 6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.368 -0.889 5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.018 0.707 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -16.188 0.399 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -18.400 0.317 5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -17.952 -1.358 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -19.047 -0.799 6.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -17.602 -1.684 7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.605 -0.020 7.409 1.00 0.00 H new ATOM 578 N GLU A 40 -14.128 -3.724 1.639 1.00 0.00 N ATOM 579 CA GLU A 40 -14.361 -4.643 0.530 1.00 0.00 C ATOM 580 C GLU A 40 -13.617 -5.957 0.747 1.00 0.00 C ATOM 581 O GLU A 40 -14.215 -7.033 0.726 1.00 0.00 O ATOM 582 CB GLU A 40 -13.921 -4.006 -0.790 1.00 0.00 C ATOM 583 CG GLU A 40 -14.929 -3.020 -1.356 1.00 0.00 C ATOM 584 CD GLU A 40 -15.936 -3.681 -2.278 1.00 0.00 C ATOM 585 OE1 GLU A 40 -15.523 -4.182 -3.345 1.00 0.00 O ATOM 586 OE2 GLU A 40 -17.136 -3.697 -1.933 1.00 0.00 O ATOM 0 H GLU A 40 -13.769 -2.810 1.362 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.429 -4.854 0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.971 -3.494 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.745 -4.793 -1.523 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.457 -2.534 -0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.400 -2.238 -1.902 1.00 0.00 H new ATOM 593 N PHE A 41 -12.308 -5.861 0.954 1.00 0.00 N ATOM 594 CA PHE A 41 -11.480 -7.042 1.173 1.00 0.00 C ATOM 595 C PHE A 41 -12.021 -7.879 2.328 1.00 0.00 C ATOM 596 O PHE A 41 -12.099 -9.104 2.239 1.00 0.00 O ATOM 597 CB PHE A 41 -10.034 -6.631 1.459 1.00 0.00 C ATOM 598 CG PHE A 41 -9.092 -7.795 1.577 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.062 -8.565 2.729 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.238 -8.121 0.535 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.195 -9.636 2.840 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.370 -9.191 0.641 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.350 -9.950 1.794 1.00 0.00 C ATOM 0 H PHE A 41 -11.798 -4.978 0.975 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.506 -7.647 0.266 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.687 -5.973 0.662 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.005 -6.055 2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.723 -8.326 3.549 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.251 -7.532 -0.370 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.179 -10.227 3.744 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.708 -9.433 -0.177 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.674 -10.788 1.878 1.00 0.00 H new ATOM 613 N LYS A 42 -12.394 -7.208 3.413 1.00 0.00 N ATOM 614 CA LYS A 42 -12.929 -7.888 4.587 1.00 0.00 C ATOM 615 C LYS A 42 -14.132 -8.749 4.216 1.00 0.00 C ATOM 616 O LYS A 42 -14.365 -9.798 4.816 1.00 0.00 O ATOM 617 CB LYS A 42 -13.329 -6.867 5.654 1.00 0.00 C ATOM 618 CG LYS A 42 -12.190 -6.476 6.580 1.00 0.00 C ATOM 619 CD LYS A 42 -12.630 -5.439 7.599 1.00 0.00 C ATOM 620 CE LYS A 42 -13.395 -6.076 8.748 1.00 0.00 C ATOM 621 NZ LYS A 42 -12.516 -6.932 9.593 1.00 0.00 N ATOM 0 H LYS A 42 -12.336 -6.194 3.504 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.150 -8.537 4.987 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.710 -5.972 5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.145 -7.277 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.820 -7.361 7.097 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.361 -6.081 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.756 -4.916 7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.258 -4.693 7.112 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.842 -5.295 9.364 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -14.213 -6.676 8.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.966 -7.085 10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.369 -7.849 9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.598 -6.461 9.728 1.00 0.00 H new ATOM 635 N SER A 43 -14.892 -8.300 3.223 1.00 0.00 N ATOM 636 CA SER A 43 -16.073 -9.028 2.773 1.00 0.00 C ATOM 637 C SER A 43 -15.739 -9.923 1.584 1.00 0.00 C ATOM 638 O SER A 43 -16.623 -10.319 0.825 1.00 0.00 O ATOM 639 CB SER A 43 -17.188 -8.052 2.394 1.00 0.00 C ATOM 640 OG SER A 43 -17.863 -7.577 3.546 1.00 0.00 O ATOM 0 H SER A 43 -14.711 -7.435 2.714 1.00 0.00 H new ATOM 0 HA SER A 43 -16.416 -9.657 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 43 -16.768 -7.211 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 43 -17.898 -8.546 1.730 1.00 0.00 H new ATOM 0 HG SER A 43 -18.570 -6.954 3.277 1.00 0.00 H new ATOM 646 N GLN A 44 -14.456 -10.237 1.429 1.00 0.00 N ATOM 647 CA GLN A 44 -14.005 -11.085 0.332 1.00 0.00 C ATOM 648 C GLN A 44 -14.506 -10.554 -1.007 1.00 0.00 C ATOM 649 O GLN A 44 -14.742 -11.321 -1.941 1.00 0.00 O ATOM 650 CB GLN A 44 -14.487 -12.521 0.538 1.00 0.00 C ATOM 651 CG GLN A 44 -14.033 -13.134 1.853 1.00 0.00 C ATOM 652 CD GLN A 44 -13.943 -14.646 1.792 1.00 0.00 C ATOM 653 OE1 GLN A 44 -13.390 -15.209 0.847 1.00 0.00 O ATOM 654 NE2 GLN A 44 -14.488 -15.312 2.803 1.00 0.00 N ATOM 0 H GLN A 44 -13.712 -9.917 2.049 1.00 0.00 H new ATOM 0 HA GLN A 44 -12.915 -11.074 0.322 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -15.576 -12.539 0.495 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -14.125 -13.138 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -13.059 -12.726 2.122 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -14.728 -12.847 2.642 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -14.936 -14.804 3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.458 -16.331 2.817 1.00 0.00 H new ATOM 663 N SER A 45 -14.666 -9.237 -1.094 1.00 0.00 N ATOM 664 CA SER A 45 -15.143 -8.604 -2.318 1.00 0.00 C ATOM 665 C SER A 45 -14.000 -8.413 -3.311 1.00 0.00 C ATOM 666 O SER A 45 -14.137 -8.717 -4.497 1.00 0.00 O ATOM 667 CB SER A 45 -15.790 -7.255 -2.001 1.00 0.00 C ATOM 668 OG SER A 45 -17.131 -7.420 -1.573 1.00 0.00 O ATOM 0 H SER A 45 -14.472 -8.588 -0.331 1.00 0.00 H new ATOM 0 HA SER A 45 -15.888 -9.258 -2.770 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.217 -6.747 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.763 -6.619 -2.885 1.00 0.00 H new ATOM 0 HG SER A 45 -17.521 -6.543 -1.375 1.00 0.00 H new ATOM 674 N ILE A 46 -12.875 -7.906 -2.818 1.00 0.00 N ATOM 675 CA ILE A 46 -11.709 -7.674 -3.661 1.00 0.00 C ATOM 676 C ILE A 46 -10.566 -8.611 -3.287 1.00 0.00 C ATOM 677 O ILE A 46 -10.640 -9.331 -2.292 1.00 0.00 O ATOM 678 CB ILE A 46 -11.219 -6.217 -3.557 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.861 -5.880 -2.108 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.281 -5.263 -4.082 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.210 -4.524 -1.947 1.00 0.00 C ATOM 0 H ILE A 46 -12.746 -7.648 -1.840 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.017 -7.872 -4.688 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.324 -6.105 -4.168 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.766 -5.914 -1.501 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.188 -6.645 -1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.920 -4.237 -4.002 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.492 -5.493 -5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.192 -5.374 -3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.984 -4.352 -0.895 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.287 -4.492 -2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.889 -3.750 -2.303 1.00 0.00 H new ATOM 693 N ASP A 47 -9.508 -8.595 -4.091 1.00 0.00 N ATOM 694 CA ASP A 47 -8.347 -9.441 -3.843 1.00 0.00 C ATOM 695 C ASP A 47 -7.117 -8.596 -3.524 1.00 0.00 C ATOM 696 O ASP A 47 -7.181 -7.366 -3.511 1.00 0.00 O ATOM 697 CB ASP A 47 -8.068 -10.330 -5.056 1.00 0.00 C ATOM 698 CG ASP A 47 -9.178 -11.332 -5.307 1.00 0.00 C ATOM 699 OD1 ASP A 47 -9.899 -11.670 -4.345 1.00 0.00 O ATOM 700 OD2 ASP A 47 -9.325 -11.779 -6.464 1.00 0.00 O ATOM 0 H ASP A 47 -9.431 -8.005 -4.920 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.566 -10.072 -2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.940 -9.705 -5.940 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.129 -10.863 -4.904 1.00 0.00 H new ATOM 705 N THR A 48 -5.997 -9.264 -3.264 1.00 0.00 N ATOM 706 CA THR A 48 -4.754 -8.576 -2.942 1.00 0.00 C ATOM 707 C THR A 48 -4.504 -7.416 -3.899 1.00 0.00 C ATOM 708 O THR A 48 -4.373 -6.261 -3.492 1.00 0.00 O ATOM 709 CB THR A 48 -3.551 -9.536 -2.992 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.336 -10.120 -1.702 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.293 -8.806 -3.439 1.00 0.00 C ATOM 0 H THR A 48 -5.926 -10.282 -3.270 1.00 0.00 H new ATOM 0 HA THR A 48 -4.860 -8.191 -1.928 1.00 0.00 H new ATOM 0 HB THR A 48 -3.772 -10.322 -3.714 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.570 -10.730 -1.743 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.457 -9.505 -3.466 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.449 -8.388 -4.433 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.070 -8.002 -2.738 1.00 0.00 H new ATOM 719 N PRO A 49 -4.436 -7.727 -5.202 1.00 0.00 N ATOM 720 CA PRO A 49 -4.202 -6.723 -6.244 1.00 0.00 C ATOM 721 C PRO A 49 -5.394 -5.790 -6.428 1.00 0.00 C ATOM 722 O PRO A 49 -5.292 -4.761 -7.094 1.00 0.00 O ATOM 723 CB PRO A 49 -3.981 -7.564 -7.504 1.00 0.00 C ATOM 724 CG PRO A 49 -4.701 -8.841 -7.237 1.00 0.00 C ATOM 725 CD PRO A 49 -4.582 -9.083 -5.758 1.00 0.00 C ATOM 0 HA PRO A 49 -3.365 -6.069 -5.999 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.376 -7.064 -8.388 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.920 -7.738 -7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.746 -8.770 -7.538 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.262 -9.662 -7.803 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.463 -9.588 -5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.722 -9.709 -5.521 1.00 0.00 H new ATOM 733 N GLY A 50 -6.525 -6.158 -5.833 1.00 0.00 N ATOM 734 CA GLY A 50 -7.720 -5.343 -5.944 1.00 0.00 C ATOM 735 C GLY A 50 -7.720 -4.178 -4.974 1.00 0.00 C ATOM 736 O GLY A 50 -8.197 -3.091 -5.298 1.00 0.00 O ATOM 0 H GLY A 50 -6.634 -7.006 -5.276 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.804 -4.964 -6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.597 -5.964 -5.762 1.00 0.00 H new ATOM 740 N VAL A 51 -7.184 -4.406 -3.779 1.00 0.00 N ATOM 741 CA VAL A 51 -7.124 -3.367 -2.757 1.00 0.00 C ATOM 742 C VAL A 51 -6.008 -2.371 -3.051 1.00 0.00 C ATOM 743 O VAL A 51 -6.091 -1.202 -2.674 1.00 0.00 O ATOM 744 CB VAL A 51 -6.905 -3.969 -1.357 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.545 -4.645 -1.273 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.042 -2.895 -0.288 1.00 0.00 C ATOM 0 H VAL A 51 -6.785 -5.301 -3.495 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.083 -2.849 -2.775 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.671 -4.724 -1.182 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.408 -5.064 -0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.489 -5.443 -2.013 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.762 -3.913 -1.469 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.884 -3.338 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.299 -2.115 -0.458 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.041 -2.461 -0.334 1.00 0.00 H new ATOM 756 N ILE A 52 -4.966 -2.842 -3.728 1.00 0.00 N ATOM 757 CA ILE A 52 -3.834 -1.992 -4.074 1.00 0.00 C ATOM 758 C ILE A 52 -4.213 -0.983 -5.152 1.00 0.00 C ATOM 759 O ILE A 52 -3.753 0.159 -5.138 1.00 0.00 O ATOM 760 CB ILE A 52 -2.634 -2.824 -4.565 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.080 -3.681 -3.425 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.552 -1.914 -5.125 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.333 -4.908 -3.899 1.00 0.00 C ATOM 0 H ILE A 52 -4.883 -3.807 -4.047 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.550 -1.460 -3.166 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.972 -3.487 -5.362 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.412 -3.072 -2.815 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.903 -3.993 -2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.711 -2.517 -5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.954 -1.343 -5.962 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.214 -1.229 -4.347 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.969 -5.468 -3.037 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.003 -5.538 -4.484 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.489 -4.604 -4.517 1.00 0.00 H new ATOM 775 N ARG A 53 -5.056 -1.411 -6.086 1.00 0.00 N ATOM 776 CA ARG A 53 -5.499 -0.545 -7.172 1.00 0.00 C ATOM 777 C ARG A 53 -6.182 0.705 -6.626 1.00 0.00 C ATOM 778 O ARG A 53 -5.882 1.823 -7.046 1.00 0.00 O ATOM 779 CB ARG A 53 -6.455 -1.300 -8.097 1.00 0.00 C ATOM 780 CG ARG A 53 -7.390 -0.391 -8.878 1.00 0.00 C ATOM 781 CD ARG A 53 -7.877 -1.058 -10.155 1.00 0.00 C ATOM 782 NE ARG A 53 -9.110 -1.811 -9.944 1.00 0.00 N ATOM 783 CZ ARG A 53 -9.141 -3.061 -9.496 1.00 0.00 C ATOM 784 NH1 ARG A 53 -8.012 -3.695 -9.213 1.00 0.00 N ATOM 785 NH2 ARG A 53 -10.303 -3.679 -9.329 1.00 0.00 N ATOM 0 H ARG A 53 -5.446 -2.353 -6.112 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.621 -0.239 -7.741 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.873 -1.897 -8.798 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.049 -1.995 -7.503 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.245 -0.126 -8.256 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.875 0.537 -9.125 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.042 -0.299 -10.920 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.104 -1.727 -10.532 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.997 -1.352 -10.152 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.117 -3.223 -9.339 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -8.039 -4.655 -8.869 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.174 -3.194 -9.545 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -10.325 -4.639 -8.985 1.00 0.00 H new ATOM 799 N ARG A 54 -7.103 0.508 -5.688 1.00 0.00 N ATOM 800 CA ARG A 54 -7.830 1.619 -5.086 1.00 0.00 C ATOM 801 C ARG A 54 -6.898 2.490 -4.250 1.00 0.00 C ATOM 802 O ARG A 54 -6.920 3.717 -4.350 1.00 0.00 O ATOM 803 CB ARG A 54 -8.974 1.096 -4.215 1.00 0.00 C ATOM 804 CG ARG A 54 -10.109 0.473 -5.011 1.00 0.00 C ATOM 805 CD ARG A 54 -11.454 0.709 -4.342 1.00 0.00 C ATOM 806 NE ARG A 54 -12.514 -0.097 -4.943 1.00 0.00 N ATOM 807 CZ ARG A 54 -13.745 -0.178 -4.450 1.00 0.00 C ATOM 808 NH1 ARG A 54 -14.069 0.494 -3.354 1.00 0.00 N ATOM 809 NH2 ARG A 54 -14.654 -0.933 -5.053 1.00 0.00 N ATOM 0 H ARG A 54 -7.363 -0.410 -5.329 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.243 2.227 -5.890 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.580 0.355 -3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.369 1.917 -3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.123 0.893 -6.017 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.936 -0.598 -5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.377 0.473 -3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.715 1.765 -4.416 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.297 -0.627 -5.787 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.372 1.075 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.015 0.430 -2.978 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.408 -1.452 -5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.599 -0.995 -4.674 1.00 0.00 H new ATOM 823 N VAL A 55 -6.079 1.847 -3.423 1.00 0.00 N ATOM 824 CA VAL A 55 -5.138 2.562 -2.569 1.00 0.00 C ATOM 825 C VAL A 55 -4.188 3.421 -3.397 1.00 0.00 C ATOM 826 O VAL A 55 -4.091 4.631 -3.193 1.00 0.00 O ATOM 827 CB VAL A 55 -4.313 1.590 -1.705 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.236 2.340 -0.937 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.219 0.822 -0.755 1.00 0.00 C ATOM 0 H VAL A 55 -6.048 0.832 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.729 3.204 -1.916 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.823 0.873 -2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.664 1.637 -0.332 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.570 2.840 -1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.702 3.081 -0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.619 0.140 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.739 1.523 -0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.949 0.252 -1.330 1.00 0.00 H new ATOM 839 N SER A 56 -3.489 2.786 -4.332 1.00 0.00 N ATOM 840 CA SER A 56 -2.543 3.491 -5.190 1.00 0.00 C ATOM 841 C SER A 56 -3.132 4.811 -5.679 1.00 0.00 C ATOM 842 O SER A 56 -2.411 5.786 -5.886 1.00 0.00 O ATOM 843 CB SER A 56 -2.157 2.618 -6.385 1.00 0.00 C ATOM 844 OG SER A 56 -3.307 2.113 -7.041 1.00 0.00 O ATOM 0 H SER A 56 -3.560 1.785 -4.515 1.00 0.00 H new ATOM 0 HA SER A 56 -1.650 3.707 -4.603 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.561 3.201 -7.087 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.534 1.790 -6.048 1.00 0.00 H new ATOM 0 HG SER A 56 -3.682 1.373 -6.520 1.00 0.00 H new ATOM 850 N GLN A 57 -4.449 4.832 -5.862 1.00 0.00 N ATOM 851 CA GLN A 57 -5.136 6.031 -6.327 1.00 0.00 C ATOM 852 C GLN A 57 -5.466 6.956 -5.161 1.00 0.00 C ATOM 853 O GLN A 57 -5.441 8.180 -5.299 1.00 0.00 O ATOM 854 CB GLN A 57 -6.417 5.653 -7.073 1.00 0.00 C ATOM 855 CG GLN A 57 -6.182 5.250 -8.520 1.00 0.00 C ATOM 856 CD GLN A 57 -5.892 6.438 -9.416 1.00 0.00 C ATOM 857 OE1 GLN A 57 -6.693 7.368 -9.512 1.00 0.00 O ATOM 858 NE2 GLN A 57 -4.742 6.412 -10.079 1.00 0.00 N ATOM 0 H GLN A 57 -5.061 4.033 -5.695 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.470 6.560 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.903 4.830 -6.550 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.105 6.498 -7.047 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.347 4.551 -8.568 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.060 4.723 -8.894 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.108 5.621 -9.969 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.493 7.183 -10.698 1.00 0.00 H new ATOM 867 N LEU A 58 -5.777 6.365 -4.013 1.00 0.00 N ATOM 868 CA LEU A 58 -6.114 7.137 -2.821 1.00 0.00 C ATOM 869 C LEU A 58 -4.955 8.041 -2.413 1.00 0.00 C ATOM 870 O LEU A 58 -5.144 9.227 -2.143 1.00 0.00 O ATOM 871 CB LEU A 58 -6.475 6.199 -1.668 1.00 0.00 C ATOM 872 CG LEU A 58 -6.694 6.862 -0.307 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.946 7.725 -0.329 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.786 5.811 0.789 1.00 0.00 C ATOM 0 H LEU A 58 -5.803 5.354 -3.882 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.975 7.764 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.382 5.658 -1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.681 5.459 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.839 7.505 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.086 8.189 0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.840 8.501 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.811 7.105 -0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.942 6.301 1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.622 5.142 0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.860 5.236 0.820 1.00 0.00 H new ATOM 886 N PHE A 59 -3.754 7.472 -2.371 1.00 0.00 N ATOM 887 CA PHE A 59 -2.564 8.227 -1.997 1.00 0.00 C ATOM 888 C PHE A 59 -1.739 8.587 -3.229 1.00 0.00 C ATOM 889 O PHE A 59 -0.508 8.607 -3.182 1.00 0.00 O ATOM 890 CB PHE A 59 -1.710 7.421 -1.016 1.00 0.00 C ATOM 891 CG PHE A 59 -2.452 7.005 0.222 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.133 7.941 0.985 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.470 5.679 0.623 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.816 7.561 2.125 1.00 0.00 C ATOM 895 CE2 PHE A 59 -3.151 5.293 1.762 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.826 6.235 2.513 1.00 0.00 C ATOM 0 H PHE A 59 -3.580 6.491 -2.591 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.887 9.150 -1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.333 6.531 -1.520 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.843 8.015 -0.728 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.130 8.979 0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.945 4.938 0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.341 8.300 2.712 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -3.155 4.256 2.064 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.361 5.936 3.402 1.00 0.00 H new ATOM 906 N HIS A 60 -2.425 8.871 -4.332 1.00 0.00 N ATOM 907 CA HIS A 60 -1.756 9.231 -5.577 1.00 0.00 C ATOM 908 C HIS A 60 -0.699 10.303 -5.336 1.00 0.00 C ATOM 909 O HIS A 60 0.383 10.264 -5.922 1.00 0.00 O ATOM 910 CB HIS A 60 -2.776 9.725 -6.604 1.00 0.00 C ATOM 911 CG HIS A 60 -3.515 10.953 -6.170 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.854 11.972 -7.035 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.982 11.323 -4.955 1.00 0.00 C ATOM 914 CE1 HIS A 60 -4.496 12.916 -6.370 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.588 12.546 -5.105 1.00 0.00 N ATOM 0 H HIS A 60 -3.443 8.859 -4.389 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.262 8.341 -5.966 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.263 9.932 -7.543 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.494 8.930 -6.802 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.894 10.760 -4.037 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.880 13.834 -6.789 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.036 13.081 -4.361 1.00 0.00 H new ATOM 924 N GLU A 61 -1.020 11.260 -4.471 1.00 0.00 N ATOM 925 CA GLU A 61 -0.097 12.344 -4.155 1.00 0.00 C ATOM 926 C GLU A 61 1.055 11.843 -3.288 1.00 0.00 C ATOM 927 O GLU A 61 2.170 12.360 -3.358 1.00 0.00 O ATOM 928 CB GLU A 61 -0.833 13.478 -3.438 1.00 0.00 C ATOM 929 CG GLU A 61 -1.560 14.423 -4.380 1.00 0.00 C ATOM 930 CD GLU A 61 -0.692 15.584 -4.825 1.00 0.00 C ATOM 931 OE1 GLU A 61 0.161 16.027 -4.027 1.00 0.00 O ATOM 932 OE2 GLU A 61 -0.865 16.049 -5.971 1.00 0.00 O ATOM 0 H GLU A 61 -1.911 11.307 -3.977 1.00 0.00 H new ATOM 0 HA GLU A 61 0.313 12.722 -5.092 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.552 13.049 -2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.117 14.048 -2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -1.897 13.869 -5.256 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.451 14.809 -3.885 1.00 0.00 H new ATOM 939 N HIS A 62 0.776 10.832 -2.470 1.00 0.00 N ATOM 940 CA HIS A 62 1.787 10.260 -1.589 1.00 0.00 C ATOM 941 C HIS A 62 2.233 8.890 -2.091 1.00 0.00 C ATOM 942 O HIS A 62 1.730 7.851 -1.662 1.00 0.00 O ATOM 943 CB HIS A 62 1.246 10.143 -0.164 1.00 0.00 C ATOM 944 CG HIS A 62 0.702 11.429 0.378 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.244 12.076 1.468 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.341 12.190 -0.029 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.557 13.178 1.711 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.410 13.271 0.816 1.00 0.00 N ATOM 0 H HIS A 62 -0.142 10.393 -2.400 1.00 0.00 H new ATOM 0 HA HIS A 62 2.650 10.926 -1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.460 9.388 -0.144 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.043 9.791 0.491 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.997 11.985 -0.863 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.753 13.883 2.506 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.097 14.023 0.761 1.00 0.00 H new ATOM 957 N PRO A 63 3.198 8.885 -3.022 1.00 0.00 N ATOM 958 CA PRO A 63 3.732 7.649 -3.603 1.00 0.00 C ATOM 959 C PRO A 63 4.558 6.849 -2.602 1.00 0.00 C ATOM 960 O PRO A 63 4.601 5.620 -2.661 1.00 0.00 O ATOM 961 CB PRO A 63 4.616 8.149 -4.748 1.00 0.00 C ATOM 962 CG PRO A 63 5.009 9.529 -4.349 1.00 0.00 C ATOM 963 CD PRO A 63 3.843 10.086 -3.580 1.00 0.00 C ATOM 0 HA PRO A 63 2.939 6.972 -3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.490 7.511 -4.881 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.075 8.150 -5.694 1.00 0.00 H new ATOM 0 HG2 PRO A 63 5.910 9.516 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.227 10.141 -5.224 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.168 10.769 -2.795 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.165 10.643 -4.226 1.00 0.00 H new ATOM 971 N ASP A 64 5.211 7.552 -1.684 1.00 0.00 N ATOM 972 CA ASP A 64 6.035 6.906 -0.669 1.00 0.00 C ATOM 973 C ASP A 64 5.240 5.842 0.080 1.00 0.00 C ATOM 974 O ASP A 64 5.763 4.776 0.408 1.00 0.00 O ATOM 975 CB ASP A 64 6.576 7.944 0.316 1.00 0.00 C ATOM 976 CG ASP A 64 7.880 8.561 -0.151 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.863 7.810 -0.326 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.918 9.794 -0.343 1.00 0.00 O ATOM 0 H ASP A 64 5.186 8.570 -1.622 1.00 0.00 H new ATOM 0 HA ASP A 64 6.873 6.422 -1.171 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.834 8.731 0.454 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.727 7.474 1.288 1.00 0.00 H new ATOM 983 N LEU A 65 3.973 6.138 0.350 1.00 0.00 N ATOM 984 CA LEU A 65 3.104 5.207 1.062 1.00 0.00 C ATOM 985 C LEU A 65 2.699 4.044 0.162 1.00 0.00 C ATOM 986 O LEU A 65 2.753 2.883 0.570 1.00 0.00 O ATOM 987 CB LEU A 65 1.857 5.931 1.572 1.00 0.00 C ATOM 988 CG LEU A 65 2.010 6.679 2.897 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.008 7.820 2.984 1.00 0.00 C ATOM 990 CD2 LEU A 65 1.838 5.726 4.070 1.00 0.00 C ATOM 0 H LEU A 65 3.525 7.015 0.087 1.00 0.00 H new ATOM 0 HA LEU A 65 3.658 4.809 1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.538 6.643 0.811 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.056 5.200 1.681 1.00 0.00 H new ATOM 0 HG LEU A 65 3.014 7.100 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.131 8.341 3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.178 8.517 2.163 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.004 7.421 2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.950 6.275 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.846 5.276 4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.594 4.943 4.017 1.00 0.00 H new ATOM 1002 N ILE A 66 2.296 4.363 -1.063 1.00 0.00 N ATOM 1003 CA ILE A 66 1.885 3.344 -2.021 1.00 0.00 C ATOM 1004 C ILE A 66 2.937 2.247 -2.141 1.00 0.00 C ATOM 1005 O ILE A 66 2.607 1.065 -2.250 1.00 0.00 O ATOM 1006 CB ILE A 66 1.631 3.951 -3.414 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.544 5.025 -3.336 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.238 2.863 -4.402 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.442 5.872 -4.584 1.00 0.00 C ATOM 0 H ILE A 66 2.245 5.319 -1.416 1.00 0.00 H new ATOM 0 HA ILE A 66 0.956 2.914 -1.646 1.00 0.00 H new ATOM 0 HB ILE A 66 2.552 4.417 -3.764 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.417 4.545 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.745 5.673 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.062 3.307 -5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.042 2.130 -4.475 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.328 2.371 -4.058 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.348 6.612 -4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.391 6.380 -4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.210 5.235 -5.438 1.00 0.00 H new ATOM 1021 N VAL A 67 4.205 2.644 -2.119 1.00 0.00 N ATOM 1022 CA VAL A 67 5.306 1.695 -2.222 1.00 0.00 C ATOM 1023 C VAL A 67 5.563 1.004 -0.887 1.00 0.00 C ATOM 1024 O VAL A 67 5.761 -0.209 -0.832 1.00 0.00 O ATOM 1025 CB VAL A 67 6.601 2.385 -2.688 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.752 1.391 -2.731 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.398 3.037 -4.048 1.00 0.00 C ATOM 0 H VAL A 67 4.495 3.618 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 67 5.013 0.951 -2.963 1.00 0.00 H new ATOM 0 HB VAL A 67 6.854 3.165 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.658 1.898 -3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.912 0.976 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.512 0.586 -3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.323 3.520 -4.362 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.120 2.277 -4.778 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.605 3.782 -3.980 1.00 0.00 H new ATOM 1037 N GLY A 68 5.558 1.786 0.188 1.00 0.00 N ATOM 1038 CA GLY A 68 5.792 1.232 1.509 1.00 0.00 C ATOM 1039 C GLY A 68 4.805 0.137 1.861 1.00 0.00 C ATOM 1040 O GLY A 68 5.198 -0.985 2.178 1.00 0.00 O ATOM 0 H GLY A 68 5.396 2.793 0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.805 0.833 1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.726 2.028 2.250 1.00 0.00 H new ATOM 1044 N PHE A 69 3.518 0.464 1.808 1.00 0.00 N ATOM 1045 CA PHE A 69 2.471 -0.500 2.127 1.00 0.00 C ATOM 1046 C PHE A 69 2.850 -1.896 1.641 1.00 0.00 C ATOM 1047 O PHE A 69 2.801 -2.863 2.399 1.00 0.00 O ATOM 1048 CB PHE A 69 1.144 -0.071 1.497 1.00 0.00 C ATOM 1049 CG PHE A 69 0.132 -1.178 1.418 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.353 -1.774 2.571 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.333 -1.623 0.191 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.285 -2.793 2.501 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.265 -2.641 0.116 1.00 0.00 C ATOM 1054 CZ PHE A 69 -1.741 -3.227 1.272 1.00 0.00 C ATOM 0 H PHE A 69 3.175 1.389 1.547 1.00 0.00 H new ATOM 0 HA PHE A 69 2.358 -0.530 3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.726 0.752 2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.334 0.309 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 69 0.001 -1.439 3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.037 -1.169 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.656 -3.249 3.407 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.621 -2.978 -0.846 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.468 -4.023 1.215 1.00 0.00 H new ATOM 1064 N ASN A 70 3.227 -1.991 0.370 1.00 0.00 N ATOM 1065 CA ASN A 70 3.613 -3.268 -0.219 1.00 0.00 C ATOM 1066 C ASN A 70 4.880 -3.809 0.438 1.00 0.00 C ATOM 1067 O ASN A 70 4.920 -4.956 0.879 1.00 0.00 O ATOM 1068 CB ASN A 70 3.833 -3.113 -1.725 1.00 0.00 C ATOM 1069 CG ASN A 70 2.529 -2.997 -2.491 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.503 -3.538 -2.077 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.562 -2.289 -3.613 1.00 0.00 N ATOM 0 H ASN A 70 3.273 -1.199 -0.271 1.00 0.00 H new ATOM 0 HA ASN A 70 2.804 -3.978 -0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.441 -2.228 -1.911 1.00 0.00 H new ATOM 0 HB3 ASN A 70 4.395 -3.969 -2.097 1.00 0.00 H new ATOM 0 HD21 ASN A 70 1.715 -2.176 -4.170 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.434 -1.858 -3.919 1.00 0.00 H new ATOM 1078 N ALA A 71 5.912 -2.973 0.498 1.00 0.00 N ATOM 1079 CA ALA A 71 7.178 -3.366 1.103 1.00 0.00 C ATOM 1080 C ALA A 71 6.964 -3.952 2.494 1.00 0.00 C ATOM 1081 O ALA A 71 7.334 -5.096 2.761 1.00 0.00 O ATOM 1082 CB ALA A 71 8.123 -2.175 1.170 1.00 0.00 C ATOM 0 H ALA A 71 5.896 -2.020 0.135 1.00 0.00 H new ATOM 0 HA ALA A 71 7.627 -4.138 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.065 -2.483 1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 71 8.310 -1.802 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.671 -1.386 1.771 1.00 0.00 H new ATOM 1088 N PHE A 72 6.365 -3.162 3.378 1.00 0.00 N ATOM 1089 CA PHE A 72 6.102 -3.602 4.744 1.00 0.00 C ATOM 1090 C PHE A 72 5.097 -4.750 4.761 1.00 0.00 C ATOM 1091 O PHE A 72 5.290 -5.749 5.456 1.00 0.00 O ATOM 1092 CB PHE A 72 5.578 -2.438 5.586 1.00 0.00 C ATOM 1093 CG PHE A 72 5.263 -2.818 7.005 1.00 0.00 C ATOM 1094 CD1 PHE A 72 6.260 -3.281 7.849 1.00 0.00 C ATOM 1095 CD2 PHE A 72 3.971 -2.712 7.494 1.00 0.00 C ATOM 1096 CE1 PHE A 72 5.972 -3.632 9.154 1.00 0.00 C ATOM 1097 CE2 PHE A 72 3.678 -3.062 8.798 1.00 0.00 C ATOM 1098 CZ PHE A 72 4.680 -3.522 9.630 1.00 0.00 C ATOM 0 H PHE A 72 6.052 -2.213 3.173 1.00 0.00 H new ATOM 0 HA PHE A 72 7.040 -3.957 5.172 1.00 0.00 H new ATOM 0 HB2 PHE A 72 6.320 -1.639 5.588 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.679 -2.037 5.118 1.00 0.00 H new ATOM 0 HD1 PHE A 72 7.272 -3.368 7.483 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.184 -2.352 6.848 1.00 0.00 H new ATOM 0 HE1 PHE A 72 6.757 -3.992 9.802 1.00 0.00 H new ATOM 0 HE2 PHE A 72 2.666 -2.976 9.166 1.00 0.00 H new ATOM 0 HZ PHE A 72 4.454 -3.795 10.650 1.00 0.00 H new ATOM 1108 N LEU A 73 4.024 -4.600 3.993 1.00 0.00 N ATOM 1109 CA LEU A 73 2.987 -5.623 3.920 1.00 0.00 C ATOM 1110 C LEU A 73 3.587 -7.018 4.064 1.00 0.00 C ATOM 1111 O LEU A 73 4.611 -7.345 3.465 1.00 0.00 O ATOM 1112 CB LEU A 73 2.230 -5.516 2.595 1.00 0.00 C ATOM 1113 CG LEU A 73 1.394 -6.734 2.198 1.00 0.00 C ATOM 1114 CD1 LEU A 73 0.007 -6.654 2.818 1.00 0.00 C ATOM 1115 CD2 LEU A 73 1.298 -6.845 0.684 1.00 0.00 C ATOM 0 H LEU A 73 3.849 -3.780 3.412 1.00 0.00 H new ATOM 0 HA LEU A 73 2.292 -5.460 4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.571 -4.649 2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.952 -5.322 1.802 1.00 0.00 H new ATOM 0 HG LEU A 73 1.888 -7.629 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.574 -7.529 2.525 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.095 -6.624 3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.496 -5.752 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 73 0.700 -7.717 0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.828 -5.947 0.282 1.00 0.00 H new ATOM 0 HD23 LEU A 73 2.298 -6.950 0.263 1.00 0.00 H new