USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 19 GLN : amide:sc= -1.25 X(o=-1.3,f=-1.7) USER MOD Single : A 24 TYR OH : rot 162:sc= 1.13 USER MOD Single : A 28 HIS :FLIP no HD1:sc= -5.28 F(o=-7.6!,f=-5.3) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot -76:sc= 1.06 USER MOD Single : A 41 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.34) USER MOD Single : A 43 SER OG : rot 81:sc= -1.42 USER MOD Single : A 46 SER OG : rot 180:sc= -0.706 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 48 GLN : amide:sc= -0.339 X(o=-0.34,f=-0.071) USER MOD Single : A 49 GLN : amide:sc= -0.483 K(o=-0.48,f=-3.4!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -2.855 -4.201 -6.259 1.00 0.00 N ATOM 189 CA PRO A 16 -4.267 -4.239 -5.867 1.00 0.00 C ATOM 190 C PRO A 16 -5.088 -3.150 -6.550 1.00 0.00 C ATOM 191 O PRO A 16 -4.539 -2.176 -7.064 1.00 0.00 O ATOM 192 CB PRO A 16 -4.223 -4.007 -4.355 1.00 0.00 C ATOM 193 CG PRO A 16 -2.957 -3.258 -4.124 1.00 0.00 C ATOM 194 CD PRO A 16 -1.985 -3.759 -5.156 1.00 0.00 C ATOM 0 HA PRO A 16 -4.744 -5.176 -6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.088 -3.437 -4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.230 -4.951 -3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.115 -2.184 -4.225 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.580 -3.431 -3.116 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.299 -2.975 -5.475 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.377 -4.578 -4.771 1.00 0.00 H new ATOM 202 N ASP A 17 -6.406 -3.321 -6.549 1.00 0.00 N ATOM 203 CA ASP A 17 -7.303 -2.351 -7.167 1.00 0.00 C ATOM 204 C ASP A 17 -7.989 -1.495 -6.108 1.00 0.00 C ATOM 205 O ASP A 17 -8.809 -1.988 -5.332 1.00 0.00 O ATOM 206 CB ASP A 17 -8.351 -3.067 -8.020 1.00 0.00 C ATOM 207 CG ASP A 17 -7.796 -4.298 -8.708 1.00 0.00 C ATOM 208 OD1 ASP A 17 -6.636 -4.249 -9.166 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.522 -5.312 -8.788 1.00 0.00 O ATOM 0 H ASP A 17 -6.876 -4.122 -6.127 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.709 -1.698 -7.807 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.193 -3.355 -7.390 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.736 -2.377 -8.771 1.00 0.00 H new ATOM 214 N ILE A 18 -7.649 -0.211 -6.081 1.00 0.00 N ATOM 215 CA ILE A 18 -8.232 0.714 -5.117 1.00 0.00 C ATOM 216 C ILE A 18 -9.463 1.405 -5.694 1.00 0.00 C ATOM 217 O ILE A 18 -10.237 2.025 -4.965 1.00 0.00 O ATOM 218 CB ILE A 18 -7.216 1.784 -4.677 1.00 0.00 C ATOM 219 CG1 ILE A 18 -5.841 1.152 -4.455 1.00 0.00 C ATOM 220 CG2 ILE A 18 -7.695 2.481 -3.413 1.00 0.00 C ATOM 221 CD1 ILE A 18 -5.805 0.171 -3.303 1.00 0.00 C ATOM 0 H ILE A 18 -6.972 0.213 -6.716 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.523 0.123 -4.249 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.129 2.529 -5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.534 0.640 -5.367 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.112 1.942 -4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.966 3.235 -3.115 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.655 2.960 -3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.807 1.748 -2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.799 -0.238 -3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.081 0.682 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.509 -0.639 -3.493 1.00 0.00 H new ATOM 233 N GLN A 19 -9.638 1.292 -7.006 1.00 0.00 N ATOM 234 CA GLN A 19 -10.776 1.905 -7.681 1.00 0.00 C ATOM 235 C GLN A 19 -12.092 1.364 -7.128 1.00 0.00 C ATOM 236 O GLN A 19 -13.056 2.102 -6.923 1.00 0.00 O ATOM 237 CB GLN A 19 -10.700 1.652 -9.188 1.00 0.00 C ATOM 238 CG GLN A 19 -9.575 2.407 -9.876 1.00 0.00 C ATOM 239 CD GLN A 19 -8.210 1.813 -9.584 1.00 0.00 C ATOM 240 OE1 GLN A 19 -8.007 0.605 -9.706 1.00 0.00 O ATOM 241 NE2 GLN A 19 -7.266 2.663 -9.197 1.00 0.00 N ATOM 0 H GLN A 19 -9.006 0.782 -7.623 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.739 2.979 -7.498 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.569 0.584 -9.362 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.649 1.936 -9.644 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.746 2.404 -10.953 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.591 3.448 -9.554 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.479 3.657 -9.109 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.328 2.322 -8.987 1.00 0.00 H new ATOM 250 N PRO A 20 -12.134 0.047 -6.882 1.00 0.00 N ATOM 251 CA PRO A 20 -13.326 -0.621 -6.350 1.00 0.00 C ATOM 252 C PRO A 20 -13.914 0.112 -5.149 1.00 0.00 C ATOM 253 O PRO A 20 -15.130 0.275 -5.043 1.00 0.00 O ATOM 254 CB PRO A 20 -12.805 -1.998 -5.931 1.00 0.00 C ATOM 255 CG PRO A 20 -11.619 -2.234 -6.801 1.00 0.00 C ATOM 256 CD PRO A 20 -11.022 -0.892 -7.103 1.00 0.00 C ATOM 0 HA PRO A 20 -14.132 -0.659 -7.083 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.532 -2.014 -4.876 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.562 -2.769 -6.076 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -10.894 -2.874 -6.299 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.910 -2.742 -7.720 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.178 -0.673 -6.448 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.653 -0.840 -8.127 1.00 0.00 H new ATOM 264 N LEU A 21 -13.044 0.556 -4.248 1.00 0.00 N ATOM 265 CA LEU A 21 -13.478 1.274 -3.055 1.00 0.00 C ATOM 266 C LEU A 21 -13.704 2.752 -3.359 1.00 0.00 C ATOM 267 O LEU A 21 -14.643 3.363 -2.853 1.00 0.00 O ATOM 268 CB LEU A 21 -12.441 1.124 -1.940 1.00 0.00 C ATOM 269 CG LEU A 21 -11.800 -0.258 -1.801 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.381 -0.137 -1.268 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.638 -1.145 -0.894 1.00 0.00 C ATOM 0 H LEU A 21 -12.034 0.431 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.423 0.842 -2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.649 1.855 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.916 1.379 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.757 -0.719 -2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.941 -1.130 -1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.784 0.462 -1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.399 0.344 -0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.167 -2.124 -0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.713 -0.689 0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.636 -1.259 -1.317 1.00 0.00 H new ATOM 283 N GLU A 22 -12.837 3.317 -4.194 1.00 0.00 N ATOM 284 CA GLU A 22 -12.943 4.723 -4.567 1.00 0.00 C ATOM 285 C GLU A 22 -14.334 5.037 -5.113 1.00 0.00 C ATOM 286 O GLU A 22 -14.953 6.029 -4.729 1.00 0.00 O ATOM 287 CB GLU A 22 -11.882 5.079 -5.610 1.00 0.00 C ATOM 288 CG GLU A 22 -10.478 5.185 -5.038 1.00 0.00 C ATOM 289 CD GLU A 22 -9.607 6.160 -5.806 1.00 0.00 C ATOM 290 OE1 GLU A 22 -10.089 7.273 -6.108 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.447 5.812 -6.105 1.00 0.00 O ATOM 0 H GLU A 22 -12.055 2.824 -4.624 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.778 5.323 -3.672 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.889 4.324 -6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.148 6.027 -6.077 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.537 5.499 -3.996 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.010 4.200 -5.048 1.00 0.00 H new ATOM 298 N ARG A 23 -14.817 4.184 -6.010 1.00 0.00 N ATOM 299 CA ARG A 23 -16.132 4.371 -6.611 1.00 0.00 C ATOM 300 C ARG A 23 -17.236 4.171 -5.576 1.00 0.00 C ATOM 301 O ARG A 23 -18.045 5.067 -5.336 1.00 0.00 O ATOM 302 CB ARG A 23 -16.328 3.397 -7.774 1.00 0.00 C ATOM 303 CG ARG A 23 -15.582 3.799 -9.036 1.00 0.00 C ATOM 304 CD ARG A 23 -16.257 3.245 -10.282 1.00 0.00 C ATOM 305 NE ARG A 23 -17.605 3.778 -10.457 1.00 0.00 N ATOM 306 CZ ARG A 23 -18.260 3.757 -11.612 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.693 3.232 -12.689 1.00 0.00 N ATOM 308 NH2 ARG A 23 -19.484 4.261 -11.692 1.00 0.00 N ATOM 0 H ARG A 23 -14.318 3.357 -6.337 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.190 5.392 -6.987 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -15.997 2.405 -7.466 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.392 3.322 -7.999 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.533 4.886 -9.100 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -14.556 3.436 -8.985 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -15.655 3.487 -11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.303 2.158 -10.217 1.00 0.00 H new ATOM 0 HE ARG A 23 -18.069 4.189 -9.647 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.752 2.843 -12.632 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.198 3.217 -13.575 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.924 4.666 -10.866 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -19.986 4.244 -12.580 1.00 0.00 H new ATOM 322 N TYR A 24 -17.261 2.991 -4.966 1.00 0.00 N ATOM 323 CA TYR A 24 -18.267 2.673 -3.959 1.00 0.00 C ATOM 324 C TYR A 24 -18.339 3.766 -2.897 1.00 0.00 C ATOM 325 O TYR A 24 -19.422 4.137 -2.446 1.00 0.00 O ATOM 326 CB TYR A 24 -17.953 1.328 -3.303 1.00 0.00 C ATOM 327 CG TYR A 24 -18.983 0.897 -2.283 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.172 0.298 -2.679 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.765 1.088 -0.924 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.116 -0.097 -1.750 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.703 0.696 0.011 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.877 0.104 -0.406 1.00 0.00 C ATOM 333 OH TYR A 24 -21.814 -0.289 0.521 1.00 0.00 O ATOM 0 H TYR A 24 -16.597 2.239 -5.151 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.235 2.610 -4.455 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.879 0.564 -4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.978 1.388 -2.820 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.362 0.138 -3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -17.847 1.551 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.036 -0.561 -2.074 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.518 0.852 1.064 1.00 0.00 H new ATOM 0 HH TYR A 24 -21.395 -0.346 1.405 1.00 0.00 H new ATOM 343 N TRP A 25 -17.178 4.277 -2.504 1.00 0.00 N ATOM 344 CA TRP A 25 -17.108 5.328 -1.495 1.00 0.00 C ATOM 345 C TRP A 25 -17.931 6.540 -1.914 1.00 0.00 C ATOM 346 O TRP A 25 -18.812 6.987 -1.180 1.00 0.00 O ATOM 347 CB TRP A 25 -15.654 5.740 -1.259 1.00 0.00 C ATOM 348 CG TRP A 25 -15.512 6.927 -0.356 1.00 0.00 C ATOM 349 CD1 TRP A 25 -14.956 8.134 -0.669 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.933 7.020 1.010 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.005 8.972 0.420 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.602 8.312 1.462 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.559 6.138 1.895 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.874 8.740 2.758 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.829 6.563 3.181 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.487 7.856 3.604 1.00 0.00 C ATOM 0 H TRP A 25 -16.272 3.981 -2.868 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.522 4.935 -0.567 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.111 4.898 -0.829 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.187 5.964 -2.218 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.539 8.393 -1.631 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.654 9.929 0.448 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.827 5.141 1.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.611 9.735 3.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.312 5.888 3.873 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.712 8.159 4.616 1.00 0.00 H new ATOM 367 N ALA A 26 -17.640 7.067 -3.098 1.00 0.00 N ATOM 368 CA ALA A 26 -18.356 8.227 -3.615 1.00 0.00 C ATOM 369 C ALA A 26 -19.730 7.832 -4.148 1.00 0.00 C ATOM 370 O ALA A 26 -20.522 8.686 -4.543 1.00 0.00 O ATOM 371 CB ALA A 26 -17.541 8.909 -4.705 1.00 0.00 C ATOM 0 H ALA A 26 -16.913 6.709 -3.718 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.502 8.928 -2.793 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -18.088 9.773 -5.082 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.585 9.235 -4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.365 8.208 -5.521 1.00 0.00 H new ATOM 377 N ALA A 27 -20.003 6.532 -4.156 1.00 0.00 N ATOM 378 CA ALA A 27 -21.282 6.024 -4.639 1.00 0.00 C ATOM 379 C ALA A 27 -22.307 5.958 -3.513 1.00 0.00 C ATOM 380 O ALA A 27 -23.374 6.568 -3.595 1.00 0.00 O ATOM 381 CB ALA A 27 -21.099 4.651 -5.270 1.00 0.00 C ATOM 0 H ALA A 27 -19.357 5.811 -3.834 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.657 6.713 -5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.061 4.283 -5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.406 4.725 -6.108 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.699 3.960 -4.528 1.00 0.00 H new ATOM 387 N HIS A 28 -21.978 5.214 -2.462 1.00 0.00 N ATOM 388 CA HIS A 28 -22.872 5.069 -1.318 1.00 0.00 C ATOM 389 C HIS A 28 -22.400 5.927 -0.148 1.00 0.00 C ATOM 390 O HIS A 28 -23.212 6.457 0.611 1.00 0.00 O ATOM 391 CB HIS A 28 -22.954 3.603 -0.891 1.00 0.00 C ATOM 392 CG HIS A 28 -23.070 2.650 -2.040 1.00 0.00 C ATOM 393 ND1 HIS A 28 -22.192 2.335 -3.021 1.00 0.00 N flip ATOM 394 CD2 HIS A 28 -24.197 1.892 -2.278 1.00 0.00 C flip ATOM 395 CE1 HIS A 28 -22.798 1.401 -3.825 1.00 0.00 C flip ATOM 396 NE2 HIS A 28 -24.006 1.150 -3.355 1.00 0.00 N flip ATOM 0 H HIS A 28 -21.100 4.702 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.864 5.408 -1.617 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.067 3.352 -0.310 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.813 3.472 -0.233 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -25.095 1.903 -1.678 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -22.358 0.946 -4.700 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -24.678 0.495 -3.755 1.00 0.00 H new ATOM 405 N GLN A 29 -21.085 6.057 -0.008 1.00 0.00 N ATOM 406 CA GLN A 29 -20.507 6.849 1.071 1.00 0.00 C ATOM 407 C GLN A 29 -20.853 6.252 2.431 1.00 0.00 C ATOM 408 O GLN A 29 -20.998 6.974 3.417 1.00 0.00 O ATOM 409 CB GLN A 29 -21.003 8.294 0.993 1.00 0.00 C ATOM 410 CG GLN A 29 -20.135 9.190 0.124 1.00 0.00 C ATOM 411 CD GLN A 29 -20.682 10.599 0.010 1.00 0.00 C ATOM 412 OE1 GLN A 29 -21.861 10.843 0.271 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.827 11.537 -0.382 1.00 0.00 N ATOM 0 H GLN A 29 -20.400 5.624 -0.628 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.423 6.838 0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -22.021 8.299 0.603 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.046 8.709 2.000 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.128 9.228 0.540 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -20.053 8.755 -0.872 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.859 11.291 -0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -20.139 12.504 -0.477 1.00 0.00 H new ATOM 422 N GLN A 30 -20.984 4.930 2.474 1.00 0.00 N ATOM 423 CA GLN A 30 -21.314 4.237 3.714 1.00 0.00 C ATOM 424 C GLN A 30 -20.740 2.823 3.716 1.00 0.00 C ATOM 425 O GLN A 30 -20.952 2.054 2.778 1.00 0.00 O ATOM 426 CB GLN A 30 -22.831 4.185 3.905 1.00 0.00 C ATOM 427 CG GLN A 30 -23.492 5.553 3.899 1.00 0.00 C ATOM 428 CD GLN A 30 -24.833 5.557 4.605 1.00 0.00 C ATOM 429 OE1 GLN A 30 -25.782 4.907 4.165 1.00 0.00 O ATOM 430 NE2 GLN A 30 -24.920 6.290 5.709 1.00 0.00 N ATOM 0 H GLN A 30 -20.867 4.318 1.666 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.870 4.791 4.541 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -23.268 3.576 3.113 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -23.053 3.688 4.849 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.831 6.274 4.380 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.627 5.882 2.869 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.109 6.813 6.039 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -25.798 6.329 6.227 1.00 0.00 H new ATOM 439 N LEU A 31 -20.013 2.487 4.776 1.00 0.00 N ATOM 440 CA LEU A 31 -19.408 1.166 4.900 1.00 0.00 C ATOM 441 C LEU A 31 -20.362 0.193 5.586 1.00 0.00 C ATOM 442 O LEU A 31 -20.953 0.511 6.618 1.00 0.00 O ATOM 443 CB LEU A 31 -18.100 1.255 5.688 1.00 0.00 C ATOM 444 CG LEU A 31 -17.308 -0.047 5.824 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.863 -0.545 4.458 1.00 0.00 C ATOM 446 CD2 LEU A 31 -16.109 0.152 6.739 1.00 0.00 C ATOM 0 H LEU A 31 -19.828 3.111 5.561 1.00 0.00 H new ATOM 0 HA LEU A 31 -19.197 0.794 3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.461 1.997 5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -18.326 1.626 6.688 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.957 -0.801 6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.301 -1.472 4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.738 -0.727 3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.230 0.206 3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.557 -0.784 6.824 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.458 0.921 6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.452 0.462 7.726 1.00 0.00 H new ATOM 458 N ARG A 32 -20.506 -0.995 5.005 1.00 0.00 N ATOM 459 CA ARG A 32 -21.387 -2.014 5.560 1.00 0.00 C ATOM 460 C ARG A 32 -20.657 -3.347 5.699 1.00 0.00 C ATOM 461 O ARG A 32 -20.022 -3.818 4.756 1.00 0.00 O ATOM 462 CB ARG A 32 -22.623 -2.187 4.675 1.00 0.00 C ATOM 463 CG ARG A 32 -23.403 -0.901 4.461 1.00 0.00 C ATOM 464 CD ARG A 32 -24.562 -1.106 3.498 1.00 0.00 C ATOM 465 NE ARG A 32 -25.723 -1.699 4.157 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.923 -1.782 3.596 1.00 0.00 C ATOM 467 NH1 ARG A 32 -27.121 -1.313 2.371 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.931 -2.336 4.259 1.00 0.00 N ATOM 0 H ARG A 32 -20.024 -1.274 4.151 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.701 -1.686 6.551 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.314 -2.580 3.706 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.281 -2.930 5.125 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.782 -0.541 5.417 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.737 -0.131 4.072 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.844 -0.148 3.060 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.243 -1.749 2.678 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.605 -2.070 5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.350 -0.887 1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -28.045 -1.378 1.943 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.784 -2.699 5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.853 -2.399 3.826 1.00 0.00 H new ATOM 482 N GLU A 33 -20.753 -3.949 6.881 1.00 0.00 N ATOM 483 CA GLU A 33 -20.100 -5.227 7.142 1.00 0.00 C ATOM 484 C GLU A 33 -20.342 -6.205 5.996 1.00 0.00 C ATOM 485 O GLU A 33 -19.568 -7.139 5.789 1.00 0.00 O ATOM 486 CB GLU A 33 -20.608 -5.825 8.456 1.00 0.00 C ATOM 487 CG GLU A 33 -20.350 -4.944 9.666 1.00 0.00 C ATOM 488 CD GLU A 33 -20.265 -5.736 10.956 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.310 -6.250 11.407 1.00 0.00 O ATOM 490 OE2 GLU A 33 -19.153 -5.842 11.515 1.00 0.00 O ATOM 0 H GLU A 33 -21.276 -3.573 7.672 1.00 0.00 H new ATOM 0 HA GLU A 33 -19.028 -5.049 7.224 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.679 -6.008 8.372 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.131 -6.792 8.613 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.420 -4.395 9.519 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -21.147 -4.205 9.749 1.00 0.00 H new ATOM 497 N THR A 34 -21.423 -5.984 5.255 1.00 0.00 N ATOM 498 CA THR A 34 -21.770 -6.846 4.133 1.00 0.00 C ATOM 499 C THR A 34 -20.930 -6.513 2.904 1.00 0.00 C ATOM 500 O THR A 34 -20.536 -7.402 2.150 1.00 0.00 O ATOM 501 CB THR A 34 -23.262 -6.724 3.770 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.587 -7.644 2.722 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.597 -5.307 3.329 1.00 0.00 C ATOM 0 H THR A 34 -22.074 -5.214 5.412 1.00 0.00 H new ATOM 0 HA THR A 34 -21.563 -7.870 4.445 1.00 0.00 H new ATOM 0 HB THR A 34 -23.850 -6.961 4.657 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.537 -7.562 2.498 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.656 -5.245 3.078 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.375 -4.612 4.139 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.001 -5.048 2.454 1.00 0.00 H new ATOM 511 N ASP A 35 -20.661 -5.227 2.709 1.00 0.00 N ATOM 512 CA ASP A 35 -19.866 -4.776 1.572 1.00 0.00 C ATOM 513 C ASP A 35 -18.376 -4.816 1.900 1.00 0.00 C ATOM 514 O ASP A 35 -17.533 -4.724 1.009 1.00 0.00 O ATOM 515 CB ASP A 35 -20.274 -3.358 1.168 1.00 0.00 C ATOM 516 CG ASP A 35 -19.979 -2.340 2.252 1.00 0.00 C ATOM 517 OD1 ASP A 35 -18.920 -2.456 2.903 1.00 0.00 O ATOM 518 OD2 ASP A 35 -20.808 -1.427 2.450 1.00 0.00 O ATOM 0 H ASP A 35 -20.981 -4.478 3.323 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.054 -5.452 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -19.747 -3.077 0.256 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -21.339 -3.341 0.938 1.00 0.00 H new ATOM 523 N ILE A 36 -18.062 -4.954 3.184 1.00 0.00 N ATOM 524 CA ILE A 36 -16.675 -5.006 3.628 1.00 0.00 C ATOM 525 C ILE A 36 -15.908 -6.110 2.907 1.00 0.00 C ATOM 526 O ILE A 36 -14.906 -5.865 2.234 1.00 0.00 O ATOM 527 CB ILE A 36 -16.579 -5.240 5.147 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.538 -3.902 5.889 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.351 -6.074 5.480 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.382 -4.046 7.386 1.00 0.00 C ATOM 0 H ILE A 36 -18.749 -5.032 3.934 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.230 -4.040 3.388 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.464 -5.788 5.471 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.712 -3.306 5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.455 -3.351 5.679 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.298 -6.230 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.419 -7.038 4.977 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.455 -5.552 5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.361 -3.058 7.846 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.221 -4.615 7.786 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.451 -4.569 7.606 1.00 0.00 H new ATOM 542 N PRO A 37 -16.389 -7.354 3.047 1.00 0.00 N ATOM 543 CA PRO A 37 -15.765 -8.520 2.414 1.00 0.00 C ATOM 544 C PRO A 37 -15.938 -8.518 0.899 1.00 0.00 C ATOM 545 O PRO A 37 -15.018 -8.867 0.160 1.00 0.00 O ATOM 546 CB PRO A 37 -16.512 -9.703 3.036 1.00 0.00 C ATOM 547 CG PRO A 37 -17.834 -9.147 3.439 1.00 0.00 C ATOM 548 CD PRO A 37 -17.580 -7.718 3.834 1.00 0.00 C ATOM 0 HA PRO A 37 -14.688 -8.545 2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.627 -10.518 2.322 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.973 -10.104 3.894 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.548 -9.204 2.617 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.258 -9.712 4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.430 -7.078 3.596 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.399 -7.623 4.905 1.00 0.00 H new ATOM 556 N GLN A 38 -17.122 -8.123 0.443 1.00 0.00 N ATOM 557 CA GLN A 38 -17.414 -8.076 -0.984 1.00 0.00 C ATOM 558 C GLN A 38 -16.470 -7.118 -1.703 1.00 0.00 C ATOM 559 O GLN A 38 -15.984 -7.411 -2.796 1.00 0.00 O ATOM 560 CB GLN A 38 -18.865 -7.651 -1.216 1.00 0.00 C ATOM 561 CG GLN A 38 -19.223 -7.487 -2.685 1.00 0.00 C ATOM 562 CD GLN A 38 -19.329 -8.813 -3.412 1.00 0.00 C ATOM 563 OE1 GLN A 38 -20.212 -9.622 -3.127 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.426 -9.043 -4.358 1.00 0.00 N ATOM 0 H GLN A 38 -17.895 -7.831 1.041 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.266 -9.076 -1.392 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.528 -8.392 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.046 -6.709 -0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.171 -6.956 -2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.468 -6.869 -3.172 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -17.711 -8.344 -4.562 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -18.447 -9.918 -4.881 1.00 0.00 H new ATOM 573 N LEU A 39 -16.215 -5.972 -1.082 1.00 0.00 N ATOM 574 CA LEU A 39 -15.327 -4.968 -1.662 1.00 0.00 C ATOM 575 C LEU A 39 -13.868 -5.396 -1.541 1.00 0.00 C ATOM 576 O LEU A 39 -13.095 -5.272 -2.489 1.00 0.00 O ATOM 577 CB LEU A 39 -15.534 -3.618 -0.973 1.00 0.00 C ATOM 578 CG LEU A 39 -16.816 -2.869 -1.337 1.00 0.00 C ATOM 579 CD1 LEU A 39 -17.113 -1.788 -0.307 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.704 -2.265 -2.729 1.00 0.00 C ATOM 0 H LEU A 39 -16.610 -5.714 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.570 -4.870 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.524 -3.778 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.684 -2.978 -1.209 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.642 -3.580 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.029 -1.265 -0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.237 -2.245 0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.286 -1.079 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.626 -1.736 -2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.867 -1.567 -2.757 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.539 -3.059 -3.458 1.00 0.00 H new ATOM 592 N SER A 40 -13.501 -5.901 -0.368 1.00 0.00 N ATOM 593 CA SER A 40 -12.134 -6.347 -0.122 1.00 0.00 C ATOM 594 C SER A 40 -11.696 -7.361 -1.174 1.00 0.00 C ATOM 595 O SER A 40 -10.573 -7.307 -1.673 1.00 0.00 O ATOM 596 CB SER A 40 -12.018 -6.961 1.274 1.00 0.00 C ATOM 597 OG SER A 40 -10.673 -6.961 1.721 1.00 0.00 O ATOM 0 H SER A 40 -14.130 -6.012 0.427 1.00 0.00 H new ATOM 0 HA SER A 40 -11.478 -5.478 -0.184 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.637 -6.400 1.974 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.399 -7.982 1.259 1.00 0.00 H new ATOM 0 HG SER A 40 -10.177 -7.674 1.267 1.00 0.00 H new ATOM 603 N GLN A 41 -12.592 -8.287 -1.504 1.00 0.00 N ATOM 604 CA GLN A 41 -12.297 -9.314 -2.496 1.00 0.00 C ATOM 605 C GLN A 41 -12.072 -8.695 -3.871 1.00 0.00 C ATOM 606 O GLN A 41 -11.341 -9.243 -4.696 1.00 0.00 O ATOM 607 CB GLN A 41 -13.440 -10.330 -2.562 1.00 0.00 C ATOM 608 CG GLN A 41 -13.526 -11.229 -1.340 1.00 0.00 C ATOM 609 CD GLN A 41 -12.321 -12.139 -1.199 1.00 0.00 C ATOM 610 OE1 GLN A 41 -11.316 -11.769 -0.592 1.00 0.00 O ATOM 611 NE2 GLN A 41 -12.417 -13.339 -1.761 1.00 0.00 N ATOM 0 H GLN A 41 -13.526 -8.347 -1.099 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.382 -9.824 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.383 -9.796 -2.677 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.314 -10.949 -3.450 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.618 -10.612 -0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.429 -11.836 -1.403 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.269 -13.604 -2.255 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -11.638 -13.995 -1.699 1.00 0.00 H new ATOM 620 N ALA A 42 -12.703 -7.551 -4.110 1.00 0.00 N ATOM 621 CA ALA A 42 -12.569 -6.856 -5.385 1.00 0.00 C ATOM 622 C ALA A 42 -11.260 -6.078 -5.451 1.00 0.00 C ATOM 623 O ALA A 42 -10.536 -6.146 -6.444 1.00 0.00 O ATOM 624 CB ALA A 42 -13.752 -5.925 -5.606 1.00 0.00 C ATOM 0 H ALA A 42 -13.312 -7.085 -3.438 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.557 -7.603 -6.179 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.638 -5.413 -6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.675 -6.505 -5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.791 -5.189 -4.803 1.00 0.00 H new ATOM 630 N SER A 43 -10.963 -5.337 -4.388 1.00 0.00 N ATOM 631 CA SER A 43 -9.743 -4.541 -4.328 1.00 0.00 C ATOM 632 C SER A 43 -8.523 -5.432 -4.115 1.00 0.00 C ATOM 633 O SER A 43 -7.389 -4.954 -4.083 1.00 0.00 O ATOM 634 CB SER A 43 -9.837 -3.510 -3.201 1.00 0.00 C ATOM 635 OG SER A 43 -11.070 -2.812 -3.250 1.00 0.00 O ATOM 0 H SER A 43 -11.551 -5.271 -3.557 1.00 0.00 H new ATOM 0 HA SER A 43 -9.631 -4.021 -5.279 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.736 -4.010 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.012 -2.803 -3.281 1.00 0.00 H new ATOM 0 HG SER A 43 -11.771 -3.357 -2.835 1.00 0.00 H new ATOM 641 N ARG A 44 -8.765 -6.731 -3.971 1.00 0.00 N ATOM 642 CA ARG A 44 -7.688 -7.690 -3.760 1.00 0.00 C ATOM 643 C ARG A 44 -6.929 -7.382 -2.472 1.00 0.00 C ATOM 644 O ARG A 44 -5.715 -7.574 -2.392 1.00 0.00 O ATOM 645 CB ARG A 44 -6.724 -7.675 -4.948 1.00 0.00 C ATOM 646 CG ARG A 44 -7.419 -7.753 -6.297 1.00 0.00 C ATOM 647 CD ARG A 44 -7.688 -9.193 -6.704 1.00 0.00 C ATOM 648 NE ARG A 44 -7.856 -9.332 -8.148 1.00 0.00 N ATOM 649 CZ ARG A 44 -6.851 -9.263 -9.015 1.00 0.00 C ATOM 650 NH1 ARG A 44 -5.614 -9.058 -8.586 1.00 0.00 N ATOM 651 NH2 ARG A 44 -7.083 -9.399 -10.314 1.00 0.00 N ATOM 0 H ARG A 44 -9.698 -7.143 -3.997 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.131 -8.682 -3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.127 -6.764 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -6.034 -8.513 -4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.360 -7.204 -6.255 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.801 -7.269 -7.054 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.863 -9.823 -6.373 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.585 -9.551 -6.199 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.796 -9.491 -8.511 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.431 -8.953 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.845 -9.006 -9.254 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.034 -9.557 -10.649 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.311 -9.346 -10.978 1.00 0.00 H new ATOM 665 N LEU A 45 -7.652 -6.902 -1.466 1.00 0.00 N ATOM 666 CA LEU A 45 -7.048 -6.565 -0.181 1.00 0.00 C ATOM 667 C LEU A 45 -7.639 -7.418 0.937 1.00 0.00 C ATOM 668 O LEU A 45 -8.556 -8.207 0.711 1.00 0.00 O ATOM 669 CB LEU A 45 -7.254 -5.082 0.129 1.00 0.00 C ATOM 670 CG LEU A 45 -6.757 -4.100 -0.933 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.420 -2.743 -0.756 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.242 -3.968 -0.870 1.00 0.00 C ATOM 0 H LEU A 45 -8.657 -6.737 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.979 -6.770 -0.244 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.319 -4.908 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.752 -4.855 1.069 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.027 -4.488 -1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.054 -2.057 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.500 -2.851 -0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.181 -2.347 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.906 -3.265 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.949 -3.603 0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.784 -4.941 -1.047 1.00 0.00 H new ATOM 684 N SER A 46 -7.109 -7.250 2.144 1.00 0.00 N ATOM 685 CA SER A 46 -7.583 -8.005 3.298 1.00 0.00 C ATOM 686 C SER A 46 -8.740 -7.281 3.983 1.00 0.00 C ATOM 687 O SER A 46 -8.786 -6.052 4.017 1.00 0.00 O ATOM 688 CB SER A 46 -6.443 -8.223 4.295 1.00 0.00 C ATOM 689 OG SER A 46 -6.270 -7.090 5.128 1.00 0.00 O ATOM 0 H SER A 46 -6.352 -6.598 2.348 1.00 0.00 H new ATOM 0 HA SER A 46 -7.939 -8.973 2.946 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.654 -9.100 4.907 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.518 -8.426 3.756 1.00 0.00 H new ATOM 0 HG SER A 46 -5.537 -7.255 5.757 1.00 0.00 H new ATOM 695 N THR A 47 -9.675 -8.055 4.526 1.00 0.00 N ATOM 696 CA THR A 47 -10.832 -7.491 5.209 1.00 0.00 C ATOM 697 C THR A 47 -10.438 -6.287 6.056 1.00 0.00 C ATOM 698 O THR A 47 -11.183 -5.312 6.147 1.00 0.00 O ATOM 699 CB THR A 47 -11.518 -8.536 6.110 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.513 -9.815 5.467 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.949 -8.125 6.422 1.00 0.00 C ATOM 0 H THR A 47 -9.653 -9.075 4.506 1.00 0.00 H new ATOM 0 HA THR A 47 -11.531 -7.174 4.435 1.00 0.00 H new ATOM 0 HB THR A 47 -10.962 -8.598 7.046 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.949 -10.474 6.046 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.413 -8.878 7.059 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.948 -7.164 6.937 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.513 -8.038 5.493 1.00 0.00 H new ATOM 709 N GLN A 48 -9.262 -6.360 6.671 1.00 0.00 N ATOM 710 CA GLN A 48 -8.770 -5.275 7.510 1.00 0.00 C ATOM 711 C GLN A 48 -8.314 -4.093 6.660 1.00 0.00 C ATOM 712 O GLN A 48 -8.539 -2.937 7.018 1.00 0.00 O ATOM 713 CB GLN A 48 -7.617 -5.763 8.388 1.00 0.00 C ATOM 714 CG GLN A 48 -6.956 -4.657 9.195 1.00 0.00 C ATOM 715 CD GLN A 48 -7.952 -3.849 10.001 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.664 -4.386 10.851 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.009 -2.547 9.741 1.00 0.00 N ATOM 0 H GLN A 48 -8.632 -7.160 6.604 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.588 -4.944 8.149 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.989 -6.527 9.071 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.867 -6.239 7.757 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.219 -5.095 9.868 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.416 -3.993 8.520 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.401 -2.142 9.029 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.660 -1.953 10.254 1.00 0.00 H new ATOM 726 N GLN A 49 -7.673 -4.393 5.536 1.00 0.00 N ATOM 727 CA GLN A 49 -7.184 -3.355 4.636 1.00 0.00 C ATOM 728 C GLN A 49 -8.290 -2.358 4.303 1.00 0.00 C ATOM 729 O GLN A 49 -8.108 -1.147 4.435 1.00 0.00 O ATOM 730 CB GLN A 49 -6.641 -3.979 3.349 1.00 0.00 C ATOM 731 CG GLN A 49 -5.266 -4.608 3.511 1.00 0.00 C ATOM 732 CD GLN A 49 -4.160 -3.578 3.604 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.402 -2.419 3.943 1.00 0.00 O ATOM 734 NE2 GLN A 49 -2.936 -3.993 3.300 1.00 0.00 N ATOM 0 H GLN A 49 -7.480 -5.346 5.226 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.378 -2.822 5.141 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.340 -4.739 3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.592 -3.212 2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.257 -5.227 4.408 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.071 -5.269 2.666 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.780 -4.962 3.024 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.152 -3.342 3.343 1.00 0.00 H new ATOM 743 N VAL A 50 -9.436 -2.875 3.873 1.00 0.00 N ATOM 744 CA VAL A 50 -10.572 -2.030 3.522 1.00 0.00 C ATOM 745 C VAL A 50 -11.027 -1.198 4.716 1.00 0.00 C ATOM 746 O VAL A 50 -11.362 -0.021 4.575 1.00 0.00 O ATOM 747 CB VAL A 50 -11.758 -2.868 3.012 1.00 0.00 C ATOM 748 CG1 VAL A 50 -12.966 -1.980 2.751 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.368 -3.635 1.757 1.00 0.00 C ATOM 0 H VAL A 50 -9.603 -3.875 3.759 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.238 -1.365 2.726 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.028 -3.591 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.795 -2.590 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.257 -1.481 3.675 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.712 -1.232 1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.218 -4.222 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.071 -2.932 0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.535 -4.301 1.982 1.00 0.00 H new ATOM 759 N LEU A 51 -11.035 -1.816 5.891 1.00 0.00 N ATOM 760 CA LEU A 51 -11.449 -1.133 7.112 1.00 0.00 C ATOM 761 C LEU A 51 -10.594 0.106 7.359 1.00 0.00 C ATOM 762 O LEU A 51 -11.101 1.151 7.769 1.00 0.00 O ATOM 763 CB LEU A 51 -11.351 -2.081 8.309 1.00 0.00 C ATOM 764 CG LEU A 51 -12.554 -2.995 8.542 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.196 -4.113 9.509 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.740 -2.195 9.063 1.00 0.00 C ATOM 0 H LEU A 51 -10.760 -2.789 6.025 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.485 -0.819 6.989 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.466 -2.704 8.182 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.194 -1.484 9.208 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.835 -3.443 7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.065 -4.753 9.663 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.378 -4.704 9.096 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.888 -3.684 10.463 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.587 -2.862 9.223 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.471 -1.718 10.005 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.012 -1.432 8.334 1.00 0.00 H new ATOM 778 N ASP A 52 -9.296 -0.017 7.105 1.00 0.00 N ATOM 779 CA ASP A 52 -8.371 1.094 7.296 1.00 0.00 C ATOM 780 C ASP A 52 -8.459 2.081 6.136 1.00 0.00 C ATOM 781 O ASP A 52 -8.326 3.290 6.325 1.00 0.00 O ATOM 782 CB ASP A 52 -6.939 0.575 7.433 1.00 0.00 C ATOM 783 CG ASP A 52 -6.057 1.514 8.234 1.00 0.00 C ATOM 784 OD1 ASP A 52 -5.603 2.530 7.667 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.822 1.232 9.427 1.00 0.00 O ATOM 0 H ASP A 52 -8.860 -0.875 6.766 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.650 1.613 8.213 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.955 -0.403 7.914 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.510 0.436 6.441 1.00 0.00 H new ATOM 790 N TRP A 53 -8.683 1.556 4.936 1.00 0.00 N ATOM 791 CA TRP A 53 -8.787 2.391 3.744 1.00 0.00 C ATOM 792 C TRP A 53 -9.871 3.450 3.916 1.00 0.00 C ATOM 793 O TRP A 53 -9.625 4.640 3.720 1.00 0.00 O ATOM 794 CB TRP A 53 -9.088 1.529 2.517 1.00 0.00 C ATOM 795 CG TRP A 53 -8.773 2.210 1.221 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.602 2.138 0.520 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.639 3.068 0.471 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.689 2.900 -0.620 1.00 0.00 N ATOM 799 CE2 TRP A 53 -8.928 3.481 -0.674 1.00 0.00 C ATOM 800 CE3 TRP A 53 -10.946 3.528 0.653 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.482 4.329 -1.628 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.495 4.370 -0.295 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.764 4.763 -1.424 1.00 0.00 C ATOM 0 H TRP A 53 -8.796 0.557 4.763 1.00 0.00 H new ATOM 0 HA TRP A 53 -7.832 2.895 3.598 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.514 0.604 2.582 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.142 1.252 2.527 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -6.736 1.566 0.818 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -6.950 3.014 -1.314 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.517 3.230 1.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -8.920 4.634 -2.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.504 4.731 -0.164 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.221 5.421 -2.148 1.00 0.00 H new ATOM 814 N PHE A 54 -11.070 3.010 4.281 1.00 0.00 N ATOM 815 CA PHE A 54 -12.192 3.921 4.477 1.00 0.00 C ATOM 816 C PHE A 54 -11.938 4.849 5.661 1.00 0.00 C ATOM 817 O PHE A 54 -12.095 6.065 5.555 1.00 0.00 O ATOM 818 CB PHE A 54 -13.484 3.133 4.700 1.00 0.00 C ATOM 819 CG PHE A 54 -14.119 2.649 3.428 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.468 1.732 2.618 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.367 3.113 3.042 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.050 1.286 1.447 1.00 0.00 C ATOM 823 CE2 PHE A 54 -15.953 2.669 1.872 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.294 1.756 1.072 1.00 0.00 C ATOM 0 H PHE A 54 -11.290 2.028 4.447 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.296 4.528 3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.272 2.276 5.339 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.196 3.762 5.235 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.495 1.362 2.905 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.886 3.829 3.662 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.533 0.570 0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.927 3.036 1.583 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.750 1.410 0.156 1.00 0.00 H new ATOM 834 N ASP A 55 -11.544 4.267 6.788 1.00 0.00 N ATOM 835 CA ASP A 55 -11.267 5.040 7.993 1.00 0.00 C ATOM 836 C ASP A 55 -10.294 6.175 7.698 1.00 0.00 C ATOM 837 O ASP A 55 -10.396 7.260 8.272 1.00 0.00 O ATOM 838 CB ASP A 55 -10.697 4.135 9.086 1.00 0.00 C ATOM 839 CG ASP A 55 -10.998 4.650 10.480 1.00 0.00 C ATOM 840 OD1 ASP A 55 -12.148 5.074 10.720 1.00 0.00 O ATOM 841 OD2 ASP A 55 -10.083 4.631 11.330 1.00 0.00 O ATOM 0 H ASP A 55 -11.409 3.261 6.892 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.206 5.471 8.342 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.110 3.132 8.975 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.618 4.051 8.958 1.00 0.00 H new ATOM 846 N SER A 56 -9.349 5.920 6.798 1.00 0.00 N ATOM 847 CA SER A 56 -8.353 6.920 6.431 1.00 0.00 C ATOM 848 C SER A 56 -8.981 8.030 5.594 1.00 0.00 C ATOM 849 O SER A 56 -8.588 9.193 5.690 1.00 0.00 O ATOM 850 CB SER A 56 -7.206 6.267 5.655 1.00 0.00 C ATOM 851 OG SER A 56 -6.326 7.244 5.128 1.00 0.00 O ATOM 0 H SER A 56 -9.252 5.030 6.310 1.00 0.00 H new ATOM 0 HA SER A 56 -7.959 7.359 7.348 1.00 0.00 H new ATOM 0 HB2 SER A 56 -6.655 5.594 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.610 5.661 4.844 1.00 0.00 H new ATOM 0 HG SER A 56 -5.602 6.802 4.638 1.00 0.00 H new