USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 286 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 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 85:sc= 0.224 USER MOD Single : A 30 GLN : amide:sc= 0.575 K(o=0.58,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 63 CYS SG : rot 180:sc= -0.281 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 ASN : amide:sc= -0.906 X(o=-0.91,f=-0.56) USER MOD Single : A 71 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0136) USER MOD Single : A 72 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -8.763 -1.119 -1.278 1.00 0.00 N ATOM 259 CA GLU A 18 -8.300 -2.084 -2.274 1.00 0.00 C ATOM 260 C GLU A 18 -6.960 -2.671 -1.873 1.00 0.00 C ATOM 261 O GLU A 18 -6.733 -3.825 -2.184 1.00 0.00 O ATOM 262 CB GLU A 18 -8.225 -1.525 -3.714 1.00 0.00 C ATOM 263 CG GLU A 18 -6.905 -0.841 -4.121 1.00 0.00 C ATOM 264 CD GLU A 18 -6.849 -0.537 -5.628 1.00 0.00 C ATOM 265 OE1 GLU A 18 -7.722 0.189 -6.161 1.00 0.00 O ATOM 266 OE2 GLU A 18 -5.918 -1.055 -6.290 1.00 0.00 O ATOM 0 HA GLU A 18 -9.059 -2.866 -2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.412 -2.345 -4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.035 -0.807 -3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.791 0.087 -3.560 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.067 -1.483 -3.850 1.00 0.00 H new ATOM 271 N ALA A 19 -6.077 -1.941 -1.181 1.00 0.00 N ATOM 272 CA ALA A 19 -4.879 -2.563 -0.636 1.00 0.00 C ATOM 273 C ALA A 19 -5.251 -3.583 0.442 1.00 0.00 C ATOM 274 O ALA A 19 -4.718 -4.683 0.410 1.00 0.00 O ATOM 275 CB ALA A 19 -3.901 -1.512 -0.124 1.00 0.00 C ATOM 0 H ALA A 19 -6.171 -0.943 -0.992 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.370 -3.103 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.015 -2.004 0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.611 -0.855 -0.944 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.377 -0.924 0.661 1.00 0.00 H new ATOM 281 N CYS A 20 -6.206 -3.293 1.332 1.00 0.00 N ATOM 282 CA CYS A 20 -6.709 -4.299 2.268 1.00 0.00 C ATOM 283 C CYS A 20 -7.254 -5.542 1.550 1.00 0.00 C ATOM 284 O CYS A 20 -6.797 -6.653 1.821 1.00 0.00 O ATOM 285 CB CYS A 20 -7.718 -3.666 3.238 1.00 0.00 C ATOM 286 SG CYS A 20 -8.072 -4.845 4.574 1.00 0.00 S ATOM 0 H CYS A 20 -6.643 -2.376 1.422 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.872 -4.662 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.315 -2.740 3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.636 -3.407 2.711 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.924 -4.319 5.403 1.00 0.00 H new ATOM 291 N ASP A 21 -8.151 -5.367 0.577 1.00 0.00 N ATOM 292 CA ASP A 21 -8.731 -6.479 -0.187 1.00 0.00 C ATOM 293 C ASP A 21 -7.699 -7.217 -1.070 1.00 0.00 C ATOM 294 O ASP A 21 -7.700 -8.445 -1.120 1.00 0.00 O ATOM 295 CB ASP A 21 -9.907 -5.937 -1.014 1.00 0.00 C ATOM 296 CG ASP A 21 -10.796 -7.042 -1.615 1.00 0.00 C ATOM 297 OD1 ASP A 21 -11.063 -8.064 -0.937 1.00 0.00 O ATOM 298 OD2 ASP A 21 -11.290 -6.857 -2.753 1.00 0.00 O ATOM 0 H ASP A 21 -8.497 -4.450 0.295 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.085 -7.233 0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.519 -5.293 -0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.518 -5.316 -1.821 1.00 0.00 H new ATOM 302 N TRP A 22 -6.783 -6.495 -1.723 1.00 0.00 N ATOM 303 CA TRP A 22 -5.704 -7.033 -2.563 1.00 0.00 C ATOM 304 C TRP A 22 -4.678 -7.792 -1.729 1.00 0.00 C ATOM 305 O TRP A 22 -4.435 -8.958 -2.004 1.00 0.00 O ATOM 306 CB TRP A 22 -5.013 -5.903 -3.352 1.00 0.00 C ATOM 307 CG TRP A 22 -3.998 -6.323 -4.373 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.242 -6.412 -5.701 1.00 0.00 C ATOM 309 CD2 TRP A 22 -2.598 -6.720 -4.200 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.111 -6.854 -6.356 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.084 -7.105 -5.473 1.00 0.00 C ATOM 312 CE3 TRP A 22 -1.708 -6.818 -3.106 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -0.796 -7.624 -5.642 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.408 -7.337 -3.265 1.00 0.00 C ATOM 315 CH2 TRP A 22 0.045 -7.757 -4.527 1.00 0.00 C ATOM 0 H TRP A 22 -6.771 -5.476 -1.680 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.154 -7.732 -3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -5.783 -5.319 -3.857 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.525 -5.238 -2.639 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.181 -6.173 -6.177 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.044 -6.979 -7.366 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.031 -6.489 -2.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -0.452 -7.920 -6.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.246 -7.413 -2.409 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.033 -8.179 -4.638 1.00 0.00 H new ATOM 325 N LEU A 23 -4.117 -7.179 -0.681 1.00 0.00 N ATOM 326 CA LEU A 23 -3.128 -7.814 0.197 1.00 0.00 C ATOM 327 C LEU A 23 -3.730 -9.077 0.828 1.00 0.00 C ATOM 328 O LEU A 23 -3.112 -10.139 0.764 1.00 0.00 O ATOM 329 CB LEU A 23 -2.607 -6.799 1.246 1.00 0.00 C ATOM 330 CG LEU A 23 -1.820 -5.602 0.658 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.714 -4.438 1.642 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.390 -5.988 0.286 1.00 0.00 C ATOM 0 H LEU A 23 -4.339 -6.219 -0.416 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.261 -8.128 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.456 -6.415 1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.965 -7.325 1.953 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.384 -5.303 -0.226 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.154 -3.624 1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.713 -4.089 1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.199 -4.770 2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.127 -5.120 -0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.135 -6.338 1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.410 -6.782 -0.460 1.00 0.00 H new ATOM 343 N ARG A 24 -4.973 -9.012 1.327 1.00 0.00 N ATOM 344 CA ARG A 24 -5.725 -10.167 1.852 1.00 0.00 C ATOM 345 C ARG A 24 -5.960 -11.272 0.812 1.00 0.00 C ATOM 346 O ARG A 24 -5.690 -12.435 1.108 1.00 0.00 O ATOM 347 CB ARG A 24 -7.039 -9.643 2.460 1.00 0.00 C ATOM 348 CG ARG A 24 -7.901 -10.731 3.113 1.00 0.00 C ATOM 349 CD ARG A 24 -9.039 -10.112 3.942 1.00 0.00 C ATOM 350 NE ARG A 24 -9.024 -10.615 5.331 1.00 0.00 N ATOM 351 CZ ARG A 24 -10.007 -10.565 6.211 1.00 0.00 C ATOM 352 NH1 ARG A 24 -11.157 -10.012 5.946 1.00 0.00 N ATOM 353 NH2 ARG A 24 -9.847 -11.081 7.395 1.00 0.00 N ATOM 0 H ARG A 24 -5.497 -8.138 1.379 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.126 -10.654 2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.805 -8.883 3.205 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.620 -9.154 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.319 -11.379 2.343 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.279 -11.357 3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.941 -9.026 3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.998 -10.345 3.479 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.157 -11.050 5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.324 -9.596 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.890 -9.995 6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.962 -11.524 7.643 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.606 -11.042 8.075 1.00 0.00 H new ATOM 364 N ALA A 25 -6.423 -10.938 -0.396 1.00 0.00 N ATOM 365 CA ALA A 25 -6.673 -11.909 -1.470 1.00 0.00 C ATOM 366 C ALA A 25 -5.380 -12.510 -2.067 1.00 0.00 C ATOM 367 O ALA A 25 -5.364 -13.680 -2.458 1.00 0.00 O ATOM 368 CB ALA A 25 -7.521 -11.237 -2.559 1.00 0.00 C ATOM 0 H ALA A 25 -6.638 -9.977 -0.660 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.212 -12.752 -1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.713 -11.949 -3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.468 -10.908 -2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.985 -10.376 -2.958 1.00 0.00 H new ATOM 374 N THR A 26 -4.293 -11.734 -2.119 1.00 0.00 N ATOM 375 CA THR A 26 -2.968 -12.146 -2.608 1.00 0.00 C ATOM 376 C THR A 26 -2.270 -13.098 -1.628 1.00 0.00 C ATOM 377 O THR A 26 -1.798 -14.157 -2.052 1.00 0.00 O ATOM 378 CB THR A 26 -2.095 -10.901 -2.874 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.603 -10.214 -3.997 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.636 -11.210 -3.203 1.00 0.00 C ATOM 0 H THR A 26 -4.310 -10.762 -1.810 1.00 0.00 H new ATOM 0 HA THR A 26 -3.108 -12.691 -3.542 1.00 0.00 H new ATOM 0 HB THR A 26 -2.128 -10.325 -1.949 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.327 -9.617 -3.715 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.097 -10.279 -3.375 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.180 -11.744 -2.369 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.588 -11.828 -4.100 1.00 0.00 H new ATOM 388 N GLY A 27 -2.210 -12.761 -0.331 1.00 0.00 N ATOM 389 CA GLY A 27 -1.594 -13.627 0.693 1.00 0.00 C ATOM 390 C GLY A 27 -0.976 -12.939 1.923 1.00 0.00 C ATOM 391 O GLY A 27 -0.175 -13.564 2.620 1.00 0.00 O ATOM 0 H GLY A 27 -2.584 -11.887 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.353 -14.326 1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.815 -14.218 0.211 1.00 0.00 H new ATOM 395 N PHE A 28 -1.305 -11.670 2.190 1.00 0.00 N ATOM 396 CA PHE A 28 -0.625 -10.796 3.159 1.00 0.00 C ATOM 397 C PHE A 28 -1.575 -9.882 3.972 1.00 0.00 C ATOM 398 O PHE A 28 -1.397 -8.659 3.980 1.00 0.00 O ATOM 399 CB PHE A 28 0.417 -9.940 2.427 1.00 0.00 C ATOM 400 CG PHE A 28 1.369 -10.656 1.495 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.460 -11.375 2.016 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.181 -10.571 0.102 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.340 -12.042 1.146 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.071 -11.226 -0.765 1.00 0.00 C ATOM 405 CZ PHE A 28 3.132 -11.978 -0.243 1.00 0.00 C ATOM 0 H PHE A 28 -2.081 -11.204 1.720 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.153 -11.456 3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.113 -9.182 1.851 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.009 -9.415 3.176 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.621 -11.415 3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.354 -10.003 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.174 -12.602 1.543 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.938 -11.150 -1.834 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.793 -12.511 -0.911 1.00 0.00 H new ATOM 414 N PRO A 29 -2.586 -10.416 4.689 1.00 0.00 N ATOM 415 CA PRO A 29 -3.534 -9.587 5.446 1.00 0.00 C ATOM 416 C PRO A 29 -2.873 -8.707 6.537 1.00 0.00 C ATOM 417 O PRO A 29 -3.445 -7.695 6.948 1.00 0.00 O ATOM 418 CB PRO A 29 -4.574 -10.571 5.997 1.00 0.00 C ATOM 419 CG PRO A 29 -3.848 -11.916 6.050 1.00 0.00 C ATOM 420 CD PRO A 29 -2.841 -11.834 4.905 1.00 0.00 C ATOM 0 HA PRO A 29 -3.996 -8.838 4.803 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.920 -10.269 6.985 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.452 -10.620 5.353 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.352 -12.065 7.009 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.539 -12.749 5.916 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.921 -12.361 5.157 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.238 -12.300 4.003 1.00 0.00 H new ATOM 425 N GLN A 30 -1.645 -9.033 6.966 1.00 0.00 N ATOM 426 CA GLN A 30 -0.822 -8.240 7.891 1.00 0.00 C ATOM 427 C GLN A 30 -0.380 -6.871 7.331 1.00 0.00 C ATOM 428 O GLN A 30 -0.372 -5.893 8.081 1.00 0.00 O ATOM 429 CB GLN A 30 0.398 -9.097 8.282 1.00 0.00 C ATOM 430 CG GLN A 30 1.424 -8.411 9.203 1.00 0.00 C ATOM 431 CD GLN A 30 0.850 -7.969 10.549 1.00 0.00 C ATOM 432 OE1 GLN A 30 0.803 -8.719 11.515 1.00 0.00 O ATOM 433 NE2 GLN A 30 0.399 -6.740 10.676 1.00 0.00 N ATOM 0 H GLN A 30 -1.180 -9.890 6.666 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.432 -7.994 8.760 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.041 -10.001 8.775 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.907 -9.410 7.370 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.253 -9.096 9.380 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.833 -7.541 8.690 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.430 -6.101 9.882 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.018 -6.426 11.569 1.00 0.00 H new ATOM 440 N TYR A 31 -0.003 -6.759 6.053 1.00 0.00 N ATOM 441 CA TYR A 31 0.471 -5.483 5.486 1.00 0.00 C ATOM 442 C TYR A 31 -0.626 -4.415 5.449 1.00 0.00 C ATOM 443 O TYR A 31 -0.377 -3.242 5.729 1.00 0.00 O ATOM 444 CB TYR A 31 1.008 -5.700 4.068 1.00 0.00 C ATOM 445 CG TYR A 31 2.348 -6.404 3.952 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.444 -6.070 4.776 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.514 -7.362 2.938 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.687 -6.704 4.586 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.739 -8.023 2.765 1.00 0.00 C ATOM 450 CZ TYR A 31 4.840 -7.680 3.579 1.00 0.00 C ATOM 451 OH TYR A 31 6.050 -8.260 3.373 1.00 0.00 O ATOM 0 H TYR A 31 -0.015 -7.533 5.389 1.00 0.00 H new ATOM 0 HA TYR A 31 1.266 -5.125 6.140 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.271 -6.275 3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.090 -4.728 3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.329 -5.328 5.552 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.687 -7.593 2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.526 -6.442 5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.839 -8.791 2.012 1.00 0.00 H new ATOM 0 HH TYR A 31 5.981 -8.911 2.643 1.00 0.00 H new ATOM 460 N ALA A 32 -1.859 -4.841 5.169 1.00 0.00 N ATOM 461 CA ALA A 32 -3.037 -3.995 5.291 1.00 0.00 C ATOM 462 C ALA A 32 -3.234 -3.533 6.740 1.00 0.00 C ATOM 463 O ALA A 32 -3.400 -2.340 6.989 1.00 0.00 O ATOM 464 CB ALA A 32 -4.236 -4.796 4.798 1.00 0.00 C ATOM 0 H ALA A 32 -2.064 -5.788 4.850 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.919 -3.094 4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.137 -4.188 4.877 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.080 -5.081 3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.349 -5.693 5.407 1.00 0.00 H new ATOM 470 N GLN A 33 -3.141 -4.462 7.700 1.00 0.00 N ATOM 471 CA GLN A 33 -3.249 -4.166 9.131 1.00 0.00 C ATOM 472 C GLN A 33 -2.211 -3.138 9.603 1.00 0.00 C ATOM 473 O GLN A 33 -2.547 -2.248 10.377 1.00 0.00 O ATOM 474 CB GLN A 33 -3.121 -5.469 9.948 1.00 0.00 C ATOM 475 CG GLN A 33 -4.291 -5.672 10.921 1.00 0.00 C ATOM 476 CD GLN A 33 -5.527 -6.241 10.224 1.00 0.00 C ATOM 477 OE1 GLN A 33 -6.263 -5.550 9.533 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.803 -7.520 10.381 1.00 0.00 N ATOM 0 H GLN A 33 -2.987 -5.450 7.501 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.231 -3.722 9.296 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.069 -6.318 9.266 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.186 -5.452 10.508 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.984 -6.346 11.721 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.544 -4.719 11.386 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.197 -8.106 10.955 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.623 -7.924 9.929 1.00 0.00 H new ATOM 485 N LEU A 34 -0.967 -3.223 9.120 1.00 0.00 N ATOM 486 CA LEU A 34 0.115 -2.289 9.454 1.00 0.00 C ATOM 487 C LEU A 34 -0.164 -0.840 9.002 1.00 0.00 C ATOM 488 O LEU A 34 0.164 0.102 9.727 1.00 0.00 O ATOM 489 CB LEU A 34 1.416 -2.810 8.823 1.00 0.00 C ATOM 490 CG LEU A 34 2.219 -3.764 9.723 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.000 -4.782 8.894 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.213 -2.998 10.601 1.00 0.00 C ATOM 0 H LEU A 34 -0.678 -3.957 8.473 1.00 0.00 H new ATOM 0 HA LEU A 34 0.198 -2.247 10.540 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.174 -3.324 7.893 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.046 -1.959 8.562 1.00 0.00 H new ATOM 0 HG LEU A 34 1.494 -4.280 10.353 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.557 -5.442 9.559 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.307 -5.372 8.295 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.694 -4.259 8.236 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.764 -3.701 11.225 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.911 -2.450 9.968 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.672 -2.296 11.236 1.00 0.00 H new ATOM 503 N TYR A 35 -0.796 -0.638 7.843 1.00 0.00 N ATOM 504 CA TYR A 35 -1.255 0.690 7.418 1.00 0.00 C ATOM 505 C TYR A 35 -2.544 1.119 8.130 1.00 0.00 C ATOM 506 O TYR A 35 -2.652 2.257 8.581 1.00 0.00 O ATOM 507 CB TYR A 35 -1.466 0.694 5.909 1.00 0.00 C ATOM 508 CG TYR A 35 -2.028 1.995 5.367 1.00 0.00 C ATOM 509 CD1 TYR A 35 -3.425 2.178 5.288 1.00 0.00 C ATOM 510 CD2 TYR A 35 -1.164 2.989 4.867 1.00 0.00 C ATOM 511 CE1 TYR A 35 -3.955 3.312 4.648 1.00 0.00 C ATOM 512 CE2 TYR A 35 -1.694 4.104 4.196 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.089 4.252 4.049 1.00 0.00 C ATOM 514 OH TYR A 35 -3.589 5.300 3.336 1.00 0.00 O ATOM 0 H TYR A 35 -1.003 -1.382 7.177 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.484 1.410 7.692 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.514 0.489 5.419 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.142 -0.120 5.645 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.089 1.444 5.721 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.096 2.894 4.999 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.024 3.464 4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.029 4.852 3.790 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.465 5.552 3.695 1.00 0.00 H new ATOM 523 N GLU A 36 -3.512 0.216 8.273 1.00 0.00 N ATOM 524 CA GLU A 36 -4.768 0.485 8.980 1.00 0.00 C ATOM 525 C GLU A 36 -4.552 0.778 10.485 1.00 0.00 C ATOM 526 O GLU A 36 -5.420 1.373 11.128 1.00 0.00 O ATOM 527 CB GLU A 36 -5.743 -0.684 8.753 1.00 0.00 C ATOM 528 CG GLU A 36 -6.226 -0.816 7.293 1.00 0.00 C ATOM 529 CD GLU A 36 -7.441 0.085 6.982 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.337 1.328 7.107 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.510 -0.449 6.593 1.00 0.00 O ATOM 0 H GLU A 36 -3.449 -0.731 7.900 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.205 1.394 8.567 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.257 -1.613 9.051 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.609 -0.554 9.402 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.408 -0.560 6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.489 -1.855 7.095 1.00 0.00 H new ATOM 536 N ASP A 37 -3.386 0.422 11.040 1.00 0.00 N ATOM 537 CA ASP A 37 -2.921 0.810 12.377 1.00 0.00 C ATOM 538 C ASP A 37 -2.695 2.335 12.498 1.00 0.00 C ATOM 539 O ASP A 37 -3.350 2.984 13.320 1.00 0.00 O ATOM 540 CB ASP A 37 -1.632 0.037 12.714 1.00 0.00 C ATOM 541 CG ASP A 37 -1.271 0.127 14.204 1.00 0.00 C ATOM 542 OD1 ASP A 37 -0.684 1.149 14.629 1.00 0.00 O ATOM 543 OD2 ASP A 37 -1.559 -0.835 14.957 1.00 0.00 O ATOM 0 H ASP A 37 -2.714 -0.168 10.549 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.700 0.553 13.095 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.755 -1.009 12.435 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.808 0.431 12.118 1.00 0.00 H new ATOM 547 N PHE A 38 -1.797 2.914 11.678 1.00 0.00 N ATOM 548 CA PHE A 38 -1.412 4.342 11.744 1.00 0.00 C ATOM 549 C PHE A 38 -0.660 4.877 10.502 1.00 0.00 C ATOM 550 O PHE A 38 0.147 5.801 10.608 1.00 0.00 O ATOM 551 CB PHE A 38 -0.637 4.625 13.053 1.00 0.00 C ATOM 552 CG PHE A 38 -1.198 5.814 13.817 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.069 7.125 13.314 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.904 5.599 15.014 1.00 0.00 C ATOM 555 CE1 PHE A 38 -1.654 8.207 13.994 1.00 0.00 C ATOM 556 CE2 PHE A 38 -2.481 6.683 15.701 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.363 7.986 15.186 1.00 0.00 C ATOM 0 H PHE A 38 -1.312 2.400 10.942 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.347 4.903 11.746 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.670 3.740 13.689 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.411 4.810 12.818 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.518 7.299 12.402 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.004 4.598 15.407 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.558 9.208 13.600 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.015 6.514 16.624 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.817 8.816 15.707 1.00 0.00 H new ATOM 566 N LEU A 39 -0.920 4.319 9.316 1.00 0.00 N ATOM 567 CA LEU A 39 -0.211 4.586 8.058 1.00 0.00 C ATOM 568 C LEU A 39 1.325 4.498 8.227 1.00 0.00 C ATOM 569 O LEU A 39 2.007 5.502 8.426 1.00 0.00 O ATOM 570 CB LEU A 39 -0.685 5.894 7.374 1.00 0.00 C ATOM 571 CG LEU A 39 -2.195 6.220 7.392 1.00 0.00 C ATOM 572 CD1 LEU A 39 -2.594 7.094 8.585 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.565 7.042 6.155 1.00 0.00 C ATOM 0 H LEU A 39 -1.667 3.635 9.200 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.480 3.788 7.366 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.159 6.725 7.844 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.364 5.861 6.333 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.705 5.258 7.436 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.665 7.293 8.548 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.353 6.575 9.513 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.049 8.037 8.544 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.631 7.268 6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.997 7.972 6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.331 6.472 5.256 1.00 0.00 H new ATOM 584 N PHE A 40 1.870 3.277 8.211 1.00 0.00 N ATOM 585 CA PHE A 40 3.299 2.984 8.430 1.00 0.00 C ATOM 586 C PHE A 40 4.210 3.276 7.201 1.00 0.00 C ATOM 587 O PHE A 40 3.993 2.702 6.131 1.00 0.00 O ATOM 588 CB PHE A 40 3.427 1.528 8.924 1.00 0.00 C ATOM 589 CG PHE A 40 3.317 0.382 7.919 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.357 0.356 6.882 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.209 -0.700 8.037 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.309 -0.721 5.978 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.171 -1.768 7.122 1.00 0.00 C ATOM 594 CZ PHE A 40 3.217 -1.782 6.095 1.00 0.00 C ATOM 0 H PHE A 40 1.316 2.437 8.041 1.00 0.00 H new ATOM 0 HA PHE A 40 3.670 3.671 9.191 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.392 1.435 9.421 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.661 1.372 9.683 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.654 1.170 6.783 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.931 -0.711 8.840 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.570 -0.730 5.191 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.879 -2.579 7.211 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.182 -2.606 5.398 1.00 0.00 H new ATOM 603 N PRO A 41 5.221 4.171 7.285 1.00 0.00 N ATOM 604 CA PRO A 41 6.084 4.526 6.151 1.00 0.00 C ATOM 605 C PRO A 41 7.358 3.660 6.086 1.00 0.00 C ATOM 606 O PRO A 41 8.449 4.108 6.451 1.00 0.00 O ATOM 607 CB PRO A 41 6.379 6.014 6.344 1.00 0.00 C ATOM 608 CG PRO A 41 6.415 6.181 7.859 1.00 0.00 C ATOM 609 CD PRO A 41 5.423 5.133 8.367 1.00 0.00 C ATOM 0 HA PRO A 41 5.601 4.336 5.193 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.327 6.297 5.887 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.608 6.637 5.890 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.416 6.010 8.256 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.121 7.187 8.157 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.810 4.636 9.257 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.479 5.600 8.648 1.00 0.00 H new ATOM 614 N ILE A 42 7.235 2.403 5.645 1.00 0.00 N ATOM 615 CA ILE A 42 8.399 1.503 5.489 1.00 0.00 C ATOM 616 C ILE A 42 9.105 1.725 4.142 1.00 0.00 C ATOM 617 O ILE A 42 8.532 2.274 3.196 1.00 0.00 O ATOM 618 CB ILE A 42 8.045 0.010 5.730 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.613 -0.748 4.450 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.055 -0.100 6.894 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.596 -1.881 4.591 1.00 0.00 C ATOM 0 H ILE A 42 6.343 1.979 5.388 1.00 0.00 H new ATOM 0 HA ILE A 42 9.107 1.769 6.274 1.00 0.00 H new ATOM 0 HB ILE A 42 8.956 -0.513 6.020 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.203 -0.017 3.752 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.510 -1.161 3.989 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.807 -1.148 7.063 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.505 0.316 7.795 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.147 0.454 6.653 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.395 -2.313 3.611 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.997 -2.650 5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.670 -1.489 5.011 1.00 0.00 H new ATOM 632 N ASP A 43 10.343 1.251 4.037 1.00 0.00 N ATOM 633 CA ASP A 43 11.064 1.162 2.768 1.00 0.00 C ATOM 634 C ASP A 43 10.752 -0.179 2.080 1.00 0.00 C ATOM 635 O ASP A 43 10.889 -1.242 2.696 1.00 0.00 O ATOM 636 CB ASP A 43 12.565 1.309 3.064 1.00 0.00 C ATOM 637 CG ASP A 43 13.457 1.436 1.816 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.950 1.309 0.673 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.675 1.658 1.985 1.00 0.00 O ATOM 0 H ASP A 43 10.880 0.915 4.836 1.00 0.00 H new ATOM 0 HA ASP A 43 10.753 1.955 2.088 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.713 2.188 3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.894 0.446 3.643 1.00 0.00 H new ATOM 643 N ILE A 44 10.365 -0.157 0.800 1.00 0.00 N ATOM 644 CA ILE A 44 10.226 -1.378 -0.013 1.00 0.00 C ATOM 645 C ILE A 44 11.520 -2.197 -0.025 1.00 0.00 C ATOM 646 O ILE A 44 11.449 -3.419 0.048 1.00 0.00 O ATOM 647 CB ILE A 44 9.719 -1.060 -1.438 1.00 0.00 C ATOM 648 CG1 ILE A 44 8.294 -0.454 -1.409 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.754 -2.303 -2.350 1.00 0.00 C ATOM 650 CD1 ILE A 44 7.197 -1.360 -0.829 1.00 0.00 C ATOM 0 H ILE A 44 10.139 0.701 0.297 1.00 0.00 H new ATOM 0 HA ILE A 44 9.465 -2.000 0.458 1.00 0.00 H new ATOM 0 HB ILE A 44 10.400 -0.318 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.323 0.468 -0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 44 8.014 -0.181 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.390 -2.037 -3.342 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.778 -2.670 -2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.119 -3.082 -1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 44 6.241 -0.837 -0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 44 7.129 -2.273 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.442 -1.613 0.202 1.00 0.00 H new ATOM 661 N SER A 45 12.697 -1.568 -0.015 1.00 0.00 N ATOM 662 CA SER A 45 13.980 -2.281 0.100 1.00 0.00 C ATOM 663 C SER A 45 14.175 -3.040 1.427 1.00 0.00 C ATOM 664 O SER A 45 15.052 -3.900 1.487 1.00 0.00 O ATOM 665 CB SER A 45 15.157 -1.330 -0.148 1.00 0.00 C ATOM 666 OG SER A 45 15.316 -1.109 -1.541 1.00 0.00 O ATOM 0 H SER A 45 12.792 -0.555 -0.086 1.00 0.00 H new ATOM 0 HA SER A 45 13.952 -3.046 -0.676 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.983 -0.382 0.362 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.071 -1.753 0.268 1.00 0.00 H new ATOM 0 HG SER A 45 16.068 -0.499 -1.692 1.00 0.00 H new ATOM 893 N GLU A 60 7.165 -6.551 -7.003 1.00 0.00 N ATOM 894 CA GLU A 60 6.664 -5.359 -7.704 1.00 0.00 C ATOM 895 C GLU A 60 5.141 -5.206 -7.556 1.00 0.00 C ATOM 896 O GLU A 60 4.645 -4.094 -7.364 1.00 0.00 O ATOM 897 CB GLU A 60 7.050 -5.369 -9.194 1.00 0.00 C ATOM 898 CG GLU A 60 8.526 -5.001 -9.438 1.00 0.00 C ATOM 899 CD GLU A 60 8.672 -3.982 -10.585 1.00 0.00 C ATOM 900 OE1 GLU A 60 8.803 -4.396 -11.764 1.00 0.00 O ATOM 901 OE2 GLU A 60 8.663 -2.756 -10.317 1.00 0.00 O ATOM 0 HA GLU A 60 7.141 -4.501 -7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.855 -6.359 -9.607 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.413 -4.668 -9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.954 -4.587 -8.525 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.092 -5.902 -9.676 1.00 0.00 H new ATOM 906 N ALA A 61 4.397 -6.313 -7.579 1.00 0.00 N ATOM 907 CA ALA A 61 2.954 -6.330 -7.349 1.00 0.00 C ATOM 908 C ALA A 61 2.599 -5.963 -5.893 1.00 0.00 C ATOM 909 O ALA A 61 1.752 -5.099 -5.656 1.00 0.00 O ATOM 910 CB ALA A 61 2.440 -7.719 -7.740 1.00 0.00 C ATOM 0 H ALA A 61 4.788 -7.237 -7.761 1.00 0.00 H new ATOM 0 HA ALA A 61 2.467 -5.571 -7.962 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.363 -7.767 -7.580 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.660 -7.906 -8.791 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.931 -8.475 -7.127 1.00 0.00 H new ATOM 916 N LEU A 62 3.294 -6.559 -4.916 1.00 0.00 N ATOM 917 CA LEU A 62 3.191 -6.218 -3.496 1.00 0.00 C ATOM 918 C LEU A 62 3.631 -4.773 -3.234 1.00 0.00 C ATOM 919 O LEU A 62 2.922 -4.029 -2.562 1.00 0.00 O ATOM 920 CB LEU A 62 4.023 -7.237 -2.692 1.00 0.00 C ATOM 921 CG LEU A 62 4.207 -6.891 -1.209 1.00 0.00 C ATOM 922 CD1 LEU A 62 2.874 -6.779 -0.474 1.00 0.00 C ATOM 923 CD2 LEU A 62 5.072 -7.947 -0.525 1.00 0.00 C ATOM 0 H LEU A 62 3.960 -7.310 -5.098 1.00 0.00 H new ATOM 0 HA LEU A 62 2.151 -6.274 -3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.545 -8.214 -2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.006 -7.327 -3.154 1.00 0.00 H new ATOM 0 HG LEU A 62 4.699 -5.919 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.055 -6.533 0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.271 -5.995 -0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.343 -7.729 -0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.195 -7.690 0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.590 -8.921 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.049 -7.984 -1.006 1.00 0.00 H new ATOM 934 N CYS A 63 4.758 -4.357 -3.812 1.00 0.00 N ATOM 935 CA CYS A 63 5.252 -2.983 -3.827 1.00 0.00 C ATOM 936 C CYS A 63 4.207 -2.027 -4.384 1.00 0.00 C ATOM 937 O CYS A 63 4.082 -0.941 -3.850 1.00 0.00 O ATOM 938 CB CYS A 63 6.562 -2.896 -4.627 1.00 0.00 C ATOM 939 SG CYS A 63 7.114 -1.190 -4.907 1.00 0.00 S ATOM 0 H CYS A 63 5.379 -4.999 -4.305 1.00 0.00 H new ATOM 0 HA CYS A 63 5.455 -2.682 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.342 -3.441 -4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.427 -3.390 -5.589 1.00 0.00 H new ATOM 0 HG CYS A 63 8.223 -1.199 -5.585 1.00 0.00 H new ATOM 944 N ARG A 64 3.385 -2.388 -5.373 1.00 0.00 N ATOM 945 CA ARG A 64 2.336 -1.474 -5.846 1.00 0.00 C ATOM 946 C ARG A 64 1.376 -1.056 -4.729 1.00 0.00 C ATOM 947 O ARG A 64 1.072 0.128 -4.610 1.00 0.00 O ATOM 948 CB ARG A 64 1.606 -2.090 -7.039 1.00 0.00 C ATOM 949 CG ARG A 64 0.744 -1.045 -7.759 1.00 0.00 C ATOM 950 CD ARG A 64 0.514 -1.511 -9.194 1.00 0.00 C ATOM 951 NE ARG A 64 -0.351 -0.579 -9.936 1.00 0.00 N ATOM 952 CZ ARG A 64 -0.639 -0.659 -11.222 1.00 0.00 C ATOM 953 NH1 ARG A 64 -0.167 -1.613 -11.975 1.00 0.00 N ATOM 954 NH2 ARG A 64 -1.416 0.223 -11.779 1.00 0.00 N ATOM 0 H ARG A 64 3.421 -3.286 -5.855 1.00 0.00 H new ATOM 0 HA ARG A 64 2.815 -0.553 -6.178 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.331 -2.510 -7.736 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.977 -2.913 -6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.209 -0.920 -7.244 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.240 -0.074 -7.751 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.472 -1.603 -9.705 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.060 -2.502 -9.187 1.00 0.00 H new ATOM 0 HE ARG A 64 -0.762 0.194 -9.412 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.443 -2.325 -11.574 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.408 -1.647 -12.966 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.807 0.983 -11.222 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.634 0.155 -12.773 1.00 0.00 H new ATOM 965 N ARG A 65 0.952 -1.999 -3.877 1.00 0.00 N ATOM 966 CA ARG A 65 0.098 -1.710 -2.709 1.00 0.00 C ATOM 967 C ARG A 65 0.919 -1.135 -1.564 1.00 0.00 C ATOM 968 O ARG A 65 0.597 -0.047 -1.103 1.00 0.00 O ATOM 969 CB ARG A 65 -0.706 -2.956 -2.288 1.00 0.00 C ATOM 970 CG ARG A 65 -2.028 -3.086 -3.069 1.00 0.00 C ATOM 971 CD ARG A 65 -1.833 -3.137 -4.590 1.00 0.00 C ATOM 972 NE ARG A 65 -3.106 -3.182 -5.326 1.00 0.00 N ATOM 973 CZ ARG A 65 -3.220 -3.309 -6.635 1.00 0.00 C ATOM 974 NH1 ARG A 65 -2.188 -3.536 -7.401 1.00 0.00 N ATOM 975 NH2 ARG A 65 -4.377 -3.188 -7.210 1.00 0.00 N ATOM 0 H ARG A 65 1.190 -2.986 -3.975 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.628 -0.948 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.101 -3.848 -2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -0.920 -2.905 -1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -2.545 -3.989 -2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.673 -2.243 -2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -1.265 -2.263 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -1.239 -4.014 -4.847 1.00 0.00 H new ATOM 0 HE ARG A 65 -3.967 -3.110 -4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -1.258 -3.621 -6.991 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -2.312 -3.629 -8.409 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -5.207 -2.993 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -4.456 -3.288 -8.222 1.00 0.00 H new ATOM 986 N LEU A 66 2.008 -1.784 -1.154 1.00 0.00 N ATOM 987 CA LEU A 66 2.865 -1.275 -0.082 1.00 0.00 C ATOM 988 C LEU A 66 3.419 0.121 -0.371 1.00 0.00 C ATOM 989 O LEU A 66 3.276 0.968 0.486 1.00 0.00 O ATOM 990 CB LEU A 66 3.985 -2.270 0.267 1.00 0.00 C ATOM 991 CG LEU A 66 3.549 -3.418 1.193 1.00 0.00 C ATOM 992 CD1 LEU A 66 4.762 -4.290 1.508 1.00 0.00 C ATOM 993 CD2 LEU A 66 3.015 -2.900 2.532 1.00 0.00 C ATOM 0 H LEU A 66 2.320 -2.670 -1.551 1.00 0.00 H new ATOM 0 HA LEU A 66 2.227 -1.172 0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 66 4.379 -2.694 -0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.802 -1.727 0.742 1.00 0.00 H new ATOM 0 HG LEU A 66 2.764 -3.971 0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.462 -5.107 2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.167 -4.698 0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.524 -3.688 2.003 1.00 0.00 H new ATOM 0 HD21 LEU A 66 2.718 -3.743 3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.794 -2.330 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 66 2.152 -2.258 2.356 1.00 0.00 H new ATOM 1004 N ASN A 67 3.955 0.429 -1.553 1.00 0.00 N ATOM 1005 CA ASN A 67 4.362 1.787 -1.941 1.00 0.00 C ATOM 1006 C ASN A 67 3.194 2.768 -1.825 1.00 0.00 C ATOM 1007 O ASN A 67 3.368 3.816 -1.223 1.00 0.00 O ATOM 1008 CB ASN A 67 4.935 1.811 -3.370 1.00 0.00 C ATOM 1009 CG ASN A 67 5.379 3.199 -3.804 1.00 0.00 C ATOM 1010 OD1 ASN A 67 6.158 3.870 -3.142 1.00 0.00 O ATOM 1011 ND2 ASN A 67 4.891 3.681 -4.926 1.00 0.00 N ATOM 0 H ASN A 67 4.122 -0.266 -2.281 1.00 0.00 H new ATOM 0 HA ASN A 67 5.146 2.100 -1.251 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.783 1.129 -3.428 1.00 0.00 H new ATOM 0 HB3 ASN A 67 4.181 1.442 -4.065 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.163 4.612 -5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 67 4.241 3.124 -5.480 1.00 0.00 H new ATOM 1017 N THR A 68 2.005 2.431 -2.329 1.00 0.00 N ATOM 1018 CA THR A 68 0.790 3.248 -2.161 1.00 0.00 C ATOM 1019 C THR A 68 0.462 3.526 -0.685 1.00 0.00 C ATOM 1020 O THR A 68 0.170 4.668 -0.320 1.00 0.00 O ATOM 1021 CB THR A 68 -0.372 2.576 -2.915 1.00 0.00 C ATOM 1022 OG1 THR A 68 -0.328 3.041 -4.247 1.00 0.00 O ATOM 1023 CG2 THR A 68 -1.765 2.821 -2.351 1.00 0.00 C ATOM 0 H THR A 68 1.852 1.579 -2.869 1.00 0.00 H new ATOM 0 HA THR A 68 0.965 4.233 -2.594 1.00 0.00 H new ATOM 0 HB THR A 68 -0.222 1.501 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 68 -1.055 2.632 -4.761 1.00 0.00 H new ATOM 0 HG21 THR A 68 -2.502 2.300 -2.962 1.00 0.00 H new ATOM 0 HG22 THR A 68 -1.814 2.449 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 68 -1.978 3.890 -2.359 1.00 0.00 H new ATOM 1031 N LEU A 69 0.576 2.518 0.182 1.00 0.00 N ATOM 1032 CA LEU A 69 0.377 2.649 1.627 1.00 0.00 C ATOM 1033 C LEU A 69 1.508 3.463 2.287 1.00 0.00 C ATOM 1034 O LEU A 69 1.246 4.472 2.935 1.00 0.00 O ATOM 1035 CB LEU A 69 0.215 1.231 2.220 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.032 0.452 1.736 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -1.107 -0.894 2.458 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -2.354 1.192 1.912 1.00 0.00 C ATOM 0 H LEU A 69 0.814 1.569 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.530 3.217 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.104 0.649 1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.174 1.311 3.306 1.00 0.00 H new ATOM 0 HG LEU A 69 -0.900 0.323 0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.985 -1.442 2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.210 -1.474 2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.179 -0.727 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.171 0.570 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.510 1.411 2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.327 2.124 1.348 1.00 0.00 H new ATOM 1049 N ASN A 70 2.772 3.109 2.052 1.00 0.00 N ATOM 1050 CA ASN A 70 3.986 3.801 2.508 1.00 0.00 C ATOM 1051 C ASN A 70 4.063 5.268 2.023 1.00 0.00 C ATOM 1052 O ASN A 70 4.665 6.114 2.687 1.00 0.00 O ATOM 1053 CB ASN A 70 5.233 3.032 2.023 1.00 0.00 C ATOM 1054 CG ASN A 70 5.322 1.579 2.470 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.811 1.170 3.500 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.989 0.748 1.700 1.00 0.00 N ATOM 0 H ASN A 70 2.993 2.278 1.503 1.00 0.00 H new ATOM 0 HA ASN A 70 3.949 3.825 3.597 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.255 3.061 0.934 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.121 3.557 2.374 1.00 0.00 H new ATOM 0 HD21 ASN A 70 6.077 -0.233 1.965 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.418 1.084 0.838 1.00 0.00 H new ATOM 1062 N LYS A 71 3.448 5.579 0.877 1.00 0.00 N ATOM 1063 CA LYS A 71 3.308 6.920 0.295 1.00 0.00 C ATOM 1064 C LYS A 71 2.315 7.766 1.088 1.00 0.00 C ATOM 1065 O LYS A 71 2.694 8.816 1.604 1.00 0.00 O ATOM 1066 CB LYS A 71 2.940 6.771 -1.198 1.00 0.00 C ATOM 1067 CG LYS A 71 2.524 8.074 -1.903 1.00 0.00 C ATOM 1068 CD LYS A 71 1.009 8.134 -2.182 1.00 0.00 C ATOM 1069 CE LYS A 71 0.597 7.439 -3.489 1.00 0.00 C ATOM 1070 NZ LYS A 71 0.999 8.228 -4.687 1.00 0.00 N ATOM 0 H LYS A 71 3.010 4.863 0.298 1.00 0.00 H new ATOM 0 HA LYS A 71 4.252 7.462 0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.795 6.348 -1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.124 6.053 -1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.811 8.925 -1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 71 3.068 8.165 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.476 7.672 -1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.696 9.177 -2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 71 1.054 6.451 -3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -0.483 7.291 -3.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 0.601 7.788 -5.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 0.640 9.200 -4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.036 8.247 -4.758 1.00 0.00 H new ATOM 1080 N CYS A 72 1.080 7.301 1.276 1.00 0.00 N ATOM 1081 CA CYS A 72 0.120 7.991 2.149 1.00 0.00 C ATOM 1082 C CYS A 72 0.595 8.023 3.617 1.00 0.00 C ATOM 1083 O CYS A 72 0.279 8.948 4.355 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.269 7.359 1.995 1.00 0.00 C ATOM 1085 SG CYS A 72 -1.944 7.787 0.364 1.00 0.00 S ATOM 0 H CYS A 72 0.718 6.453 0.839 1.00 0.00 H new ATOM 0 HA CYS A 72 0.053 9.034 1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.203 6.276 2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -1.933 7.716 2.782 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.121 7.252 0.227 1.00 0.00 H new ATOM 1090 N ALA A 73 1.431 7.068 4.030 1.00 0.00 N ATOM 1091 CA ALA A 73 2.087 7.057 5.330 1.00 0.00 C ATOM 1092 C ALA A 73 3.083 8.215 5.556 1.00 0.00 C ATOM 1093 O ALA A 73 3.089 8.795 6.647 1.00 0.00 O ATOM 1094 CB ALA A 73 2.773 5.711 5.482 1.00 0.00 C ATOM 0 H ALA A 73 1.673 6.263 3.452 1.00 0.00 H new ATOM 0 HA ALA A 73 1.324 7.209 6.093 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.277 5.666 6.448 1.00 0.00 H new ATOM 0 HB2 ALA A 73 2.030 4.915 5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.505 5.584 4.685 1.00 0.00 H new ATOM 1100 N VAL A 74 3.894 8.597 4.554 1.00 0.00 N ATOM 1101 CA VAL A 74 4.712 9.832 4.637 1.00 0.00 C ATOM 1102 C VAL A 74 3.912 11.105 4.319 1.00 0.00 C ATOM 1103 O VAL A 74 4.286 12.182 4.784 1.00 0.00 O ATOM 1104 CB VAL A 74 6.003 9.783 3.786 1.00 0.00 C ATOM 1105 CG1 VAL A 74 6.976 8.713 4.285 1.00 0.00 C ATOM 1106 CG2 VAL A 74 5.775 9.538 2.293 1.00 0.00 C ATOM 0 H VAL A 74 4.004 8.078 3.683 1.00 0.00 H new ATOM 0 HA VAL A 74 5.017 9.878 5.682 1.00 0.00 H new ATOM 0 HB VAL A 74 6.422 10.782 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.869 8.713 3.659 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.256 8.928 5.316 1.00 0.00 H new ATOM 0 HG13 VAL A 74 6.498 7.735 4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 74 6.735 9.520 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 74 5.270 8.582 2.154 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.158 10.338 1.883 1.00 0.00 H new