USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 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=-0.000108 X(o=-0.00011,f=-0.066) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -3.66 K(o=-3.7,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 30 GLN : amide:sc= -0.7 X(o=-0.7,f=-0.92) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0588 X(o=-0.059,f=-0.46) USER MOD Single : A 40 SER OG : rot -100:sc= 1.04 USER MOD Single : A 41 GLN : amide:sc=-0.00302 K(o=-0.003,f=-1.2) USER MOD Single : A 43 SER OG : rot 72:sc= -0.676 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.041 USER MOD Single : A 48 GLN : amide:sc= -0.285 X(o=-0.28,f=-0.28) USER MOD Single : A 49 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.6!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.059 -4.379 -6.274 1.00 0.00 N ATOM 189 CA PRO A 16 -4.475 -4.431 -5.902 1.00 0.00 C ATOM 190 C PRO A 16 -5.298 -3.355 -6.602 1.00 0.00 C ATOM 191 O PRO A 16 -4.750 -2.399 -7.151 1.00 0.00 O ATOM 192 CB PRO A 16 -4.454 -4.187 -4.391 1.00 0.00 C ATOM 193 CG PRO A 16 -3.199 -3.424 -4.147 1.00 0.00 C ATOM 194 CD PRO A 16 -2.208 -3.920 -5.163 1.00 0.00 C ATOM 0 HA PRO A 16 -4.937 -5.375 -6.189 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.329 -3.623 -4.069 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.460 -5.126 -3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.366 -2.352 -4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.834 -3.588 -3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.527 -3.130 -5.479 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.595 -4.729 -4.765 1.00 0.00 H new ATOM 202 N ASP A 17 -6.617 -3.519 -6.581 1.00 0.00 N ATOM 203 CA ASP A 17 -7.517 -2.560 -7.212 1.00 0.00 C ATOM 204 C ASP A 17 -8.201 -1.686 -6.167 1.00 0.00 C ATOM 205 O ASP A 17 -9.075 -2.148 -5.433 1.00 0.00 O ATOM 206 CB ASP A 17 -8.567 -3.291 -8.051 1.00 0.00 C ATOM 207 CG ASP A 17 -7.953 -4.324 -8.974 1.00 0.00 C ATOM 208 OD1 ASP A 17 -7.477 -5.363 -8.470 1.00 0.00 O ATOM 209 OD2 ASP A 17 -7.948 -4.095 -10.202 1.00 0.00 O ATOM 0 H ASP A 17 -7.086 -4.307 -6.134 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.925 -1.917 -7.863 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.282 -3.779 -7.388 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.125 -2.565 -8.643 1.00 0.00 H new ATOM 214 N ILE A 18 -7.798 -0.421 -6.105 1.00 0.00 N ATOM 215 CA ILE A 18 -8.372 0.517 -5.149 1.00 0.00 C ATOM 216 C ILE A 18 -9.587 1.227 -5.737 1.00 0.00 C ATOM 217 O ILE A 18 -10.407 1.783 -5.006 1.00 0.00 O ATOM 218 CB ILE A 18 -7.341 1.572 -4.706 1.00 0.00 C ATOM 219 CG1 ILE A 18 -5.990 0.910 -4.426 1.00 0.00 C ATOM 220 CG2 ILE A 18 -7.838 2.315 -3.474 1.00 0.00 C ATOM 221 CD1 ILE A 18 -5.990 0.034 -3.192 1.00 0.00 C ATOM 0 H ILE A 18 -7.076 -0.023 -6.706 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.679 -0.066 -4.281 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.211 2.293 -5.513 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.704 0.308 -5.289 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.232 1.685 -4.312 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.098 3.057 -3.173 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.779 2.814 -3.705 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.993 1.607 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.000 -0.402 -3.055 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.245 0.635 -2.319 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.724 -0.763 -3.311 1.00 0.00 H new ATOM 233 N GLN A 19 -9.696 1.201 -7.061 1.00 0.00 N ATOM 234 CA GLN A 19 -10.812 1.841 -7.748 1.00 0.00 C ATOM 235 C GLN A 19 -12.144 1.398 -7.151 1.00 0.00 C ATOM 236 O GLN A 19 -13.035 2.206 -6.889 1.00 0.00 O ATOM 237 CB GLN A 19 -10.775 1.514 -9.241 1.00 0.00 C ATOM 238 CG GLN A 19 -10.026 2.545 -10.071 1.00 0.00 C ATOM 239 CD GLN A 19 -10.828 3.812 -10.291 1.00 0.00 C ATOM 240 OE1 GLN A 19 -11.958 3.768 -10.780 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.248 4.950 -9.930 1.00 0.00 N ATOM 0 H GLN A 19 -9.026 0.744 -7.679 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.716 2.919 -7.618 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.308 0.539 -9.380 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.797 1.433 -9.612 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.089 2.795 -9.574 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.768 2.110 -11.037 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.310 4.940 -9.529 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.740 5.835 -10.054 1.00 0.00 H new ATOM 250 N PRO A 20 -12.287 0.082 -6.932 1.00 0.00 N ATOM 251 CA PRO A 20 -13.506 -0.498 -6.364 1.00 0.00 C ATOM 252 C PRO A 20 -13.983 0.252 -5.124 1.00 0.00 C ATOM 253 O PRO A 20 -15.173 0.531 -4.973 1.00 0.00 O ATOM 254 CB PRO A 20 -13.085 -1.923 -5.998 1.00 0.00 C ATOM 255 CG PRO A 20 -11.959 -2.235 -6.923 1.00 0.00 C ATOM 256 CD PRO A 20 -11.266 -0.940 -7.221 1.00 0.00 C ATOM 0 HA PRO A 20 -14.342 -0.452 -7.062 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.771 -1.988 -4.956 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.909 -2.625 -6.127 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.270 -2.945 -6.466 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.329 -2.695 -7.840 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.381 -0.808 -6.599 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.936 -0.893 -8.259 1.00 0.00 H new ATOM 264 N LEU A 21 -13.046 0.576 -4.239 1.00 0.00 N ATOM 265 CA LEU A 21 -13.370 1.294 -3.011 1.00 0.00 C ATOM 266 C LEU A 21 -13.530 2.787 -3.280 1.00 0.00 C ATOM 267 O LEU A 21 -14.409 3.437 -2.716 1.00 0.00 O ATOM 268 CB LEU A 21 -12.281 1.067 -1.962 1.00 0.00 C ATOM 269 CG LEU A 21 -11.814 -0.379 -1.780 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.357 -0.418 -1.344 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.695 -1.101 -0.772 1.00 0.00 C ATOM 0 H LEU A 21 -12.057 0.353 -4.349 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.316 0.908 -2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.417 1.676 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.647 1.433 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.899 -0.892 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.042 -1.454 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.737 0.061 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.246 0.111 -0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.348 -2.128 -0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.643 -0.589 0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.726 -1.104 -1.126 1.00 0.00 H new ATOM 283 N GLU A 22 -12.674 3.322 -4.145 1.00 0.00 N ATOM 284 CA GLU A 22 -12.723 4.738 -4.488 1.00 0.00 C ATOM 285 C GLU A 22 -14.114 5.133 -4.976 1.00 0.00 C ATOM 286 O GLU A 22 -14.689 6.118 -4.511 1.00 0.00 O ATOM 287 CB GLU A 22 -11.683 5.060 -5.564 1.00 0.00 C ATOM 288 CG GLU A 22 -10.248 4.932 -5.083 1.00 0.00 C ATOM 289 CD GLU A 22 -9.305 5.876 -5.802 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.608 7.086 -5.860 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.264 5.407 -6.305 1.00 0.00 O ATOM 0 H GLU A 22 -11.940 2.797 -4.620 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.496 5.311 -3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.833 4.393 -6.413 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.847 6.076 -5.923 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.209 5.131 -4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.910 3.906 -5.229 1.00 0.00 H new ATOM 298 N ARG A 23 -14.647 4.358 -5.915 1.00 0.00 N ATOM 299 CA ARG A 23 -15.971 4.627 -6.466 1.00 0.00 C ATOM 300 C ARG A 23 -17.056 4.372 -5.425 1.00 0.00 C ATOM 301 O ARG A 23 -17.899 5.231 -5.168 1.00 0.00 O ATOM 302 CB ARG A 23 -16.217 3.758 -7.700 1.00 0.00 C ATOM 303 CG ARG A 23 -15.521 4.266 -8.952 1.00 0.00 C ATOM 304 CD ARG A 23 -16.315 5.377 -9.619 1.00 0.00 C ATOM 305 NE ARG A 23 -15.479 6.203 -10.487 1.00 0.00 N ATOM 306 CZ ARG A 23 -15.130 5.853 -11.720 1.00 0.00 C ATOM 307 NH1 ARG A 23 -15.543 4.700 -12.229 1.00 0.00 N ATOM 308 NH2 ARG A 23 -14.366 6.658 -12.448 1.00 0.00 N ATOM 0 H ARG A 23 -14.184 3.540 -6.310 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.011 5.677 -6.755 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -15.878 2.743 -7.493 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.289 3.704 -7.888 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -14.527 4.632 -8.694 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -15.385 3.443 -9.653 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.126 4.942 -10.204 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.774 6.004 -8.854 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.145 7.097 -10.127 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.131 4.079 -11.673 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.273 4.435 -13.176 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.047 7.546 -12.061 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.098 6.389 -13.395 1.00 0.00 H new ATOM 322 N TYR A 24 -17.029 3.185 -4.829 1.00 0.00 N ATOM 323 CA TYR A 24 -18.012 2.815 -3.817 1.00 0.00 C ATOM 324 C TYR A 24 -18.115 3.889 -2.739 1.00 0.00 C ATOM 325 O TYR A 24 -19.193 4.142 -2.201 1.00 0.00 O ATOM 326 CB TYR A 24 -17.641 1.473 -3.183 1.00 0.00 C ATOM 327 CG TYR A 24 -18.719 0.910 -2.283 1.00 0.00 C ATOM 328 CD1 TYR A 24 -19.818 0.247 -2.814 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.638 1.043 -0.903 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.805 -0.268 -1.996 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.619 0.530 -0.076 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.701 -0.124 -0.628 1.00 0.00 C ATOM 333 OH TYR A 24 -21.682 -0.636 0.190 1.00 0.00 O ATOM 0 H TYR A 24 -16.337 2.463 -5.029 1.00 0.00 H new ATOM 0 HA TYR A 24 -18.982 2.723 -4.305 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.427 0.754 -3.974 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.724 1.594 -2.606 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -19.902 0.132 -3.885 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -17.793 1.557 -0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.653 -0.780 -2.425 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.539 0.640 0.995 1.00 0.00 H new ATOM 0 HH TYR A 24 -21.457 -0.451 1.126 1.00 0.00 H new ATOM 343 N TRP A 25 -16.986 4.517 -2.429 1.00 0.00 N ATOM 344 CA TRP A 25 -16.948 5.565 -1.415 1.00 0.00 C ATOM 345 C TRP A 25 -17.791 6.762 -1.839 1.00 0.00 C ATOM 346 O TRP A 25 -18.684 7.193 -1.110 1.00 0.00 O ATOM 347 CB TRP A 25 -15.506 6.004 -1.161 1.00 0.00 C ATOM 348 CG TRP A 25 -15.398 7.191 -0.252 1.00 0.00 C ATOM 349 CD1 TRP A 25 -14.842 8.403 -0.549 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.856 7.279 1.102 1.00 0.00 C ATOM 351 NE1 TRP A 25 -14.928 9.238 0.539 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.546 8.573 1.563 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.500 6.391 1.967 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.857 8.997 2.853 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.808 6.813 3.247 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.487 8.106 3.680 1.00 0.00 C ATOM 0 H TRP A 25 -16.085 4.319 -2.865 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.364 5.160 -0.492 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -14.951 5.172 -0.728 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.033 6.241 -2.114 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.400 8.666 -1.499 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.586 10.198 0.577 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.753 5.393 1.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.610 9.993 3.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.305 6.134 3.925 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.741 8.406 4.686 1.00 0.00 H new ATOM 367 N ALA A 26 -17.500 7.297 -3.021 1.00 0.00 N ATOM 368 CA ALA A 26 -18.233 8.444 -3.542 1.00 0.00 C ATOM 369 C ALA A 26 -19.590 8.023 -4.097 1.00 0.00 C ATOM 370 O ALA A 26 -20.380 8.861 -4.531 1.00 0.00 O ATOM 371 CB ALA A 26 -17.416 9.149 -4.615 1.00 0.00 C ATOM 0 H ALA A 26 -16.762 6.954 -3.635 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.407 9.138 -2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.975 10.004 -4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.474 9.493 -4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.213 8.456 -5.431 1.00 0.00 H new ATOM 377 N ALA A 27 -19.851 6.720 -4.081 1.00 0.00 N ATOM 378 CA ALA A 27 -21.113 6.189 -4.583 1.00 0.00 C ATOM 379 C ALA A 27 -22.117 5.999 -3.451 1.00 0.00 C ATOM 380 O ALA A 27 -23.211 6.564 -3.478 1.00 0.00 O ATOM 381 CB ALA A 27 -20.879 4.872 -5.309 1.00 0.00 C ATOM 0 H ALA A 27 -19.207 6.013 -3.726 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.529 6.911 -5.286 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -21.829 4.486 -5.679 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.202 5.034 -6.148 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.438 4.151 -4.621 1.00 0.00 H new ATOM 387 N HIS A 28 -21.739 5.201 -2.457 1.00 0.00 N ATOM 388 CA HIS A 28 -22.608 4.938 -1.315 1.00 0.00 C ATOM 389 C HIS A 28 -22.208 5.797 -0.120 1.00 0.00 C ATOM 390 O HIS A 28 -23.051 6.177 0.692 1.00 0.00 O ATOM 391 CB HIS A 28 -22.553 3.458 -0.937 1.00 0.00 C ATOM 392 CG HIS A 28 -22.773 2.536 -2.096 1.00 0.00 C ATOM 393 ND1 HIS A 28 -23.800 1.615 -2.141 1.00 0.00 N ATOM 394 CD2 HIS A 28 -22.093 2.395 -3.258 1.00 0.00 C ATOM 395 CE1 HIS A 28 -23.739 0.948 -3.279 1.00 0.00 C ATOM 396 NE2 HIS A 28 -22.714 1.402 -3.975 1.00 0.00 N ATOM 0 H HIS A 28 -20.837 4.726 -2.419 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.629 5.195 -1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.583 3.241 -0.490 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.307 3.258 -0.176 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -21.224 2.958 -3.564 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -24.414 0.164 -3.588 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -22.429 1.069 -4.896 1.00 0.00 H new ATOM 405 N GLN A 29 -20.917 6.097 -0.018 1.00 0.00 N ATOM 406 CA GLN A 29 -20.406 6.909 1.081 1.00 0.00 C ATOM 407 C GLN A 29 -20.739 6.274 2.427 1.00 0.00 C ATOM 408 O GLN A 29 -21.097 6.968 3.378 1.00 0.00 O ATOM 409 CB GLN A 29 -20.988 8.322 1.011 1.00 0.00 C ATOM 410 CG GLN A 29 -20.164 9.277 0.164 1.00 0.00 C ATOM 411 CD GLN A 29 -20.777 10.662 0.080 1.00 0.00 C ATOM 412 OE1 GLN A 29 -21.950 10.854 0.404 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.987 11.635 -0.355 1.00 0.00 N ATOM 0 H GLN A 29 -20.206 5.790 -0.682 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.322 6.965 0.986 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.999 8.270 0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.069 8.723 2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.160 9.353 0.582 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -20.061 8.868 -0.841 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -19.021 11.431 -0.613 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -20.345 12.587 -0.432 1.00 0.00 H new ATOM 422 N GLN A 30 -20.619 4.953 2.499 1.00 0.00 N ATOM 423 CA GLN A 30 -20.909 4.225 3.729 1.00 0.00 C ATOM 424 C GLN A 30 -20.505 2.760 3.604 1.00 0.00 C ATOM 425 O GLN A 30 -21.021 2.033 2.755 1.00 0.00 O ATOM 426 CB GLN A 30 -22.398 4.329 4.069 1.00 0.00 C ATOM 427 CG GLN A 30 -23.309 3.786 2.981 1.00 0.00 C ATOM 428 CD GLN A 30 -24.751 4.220 3.157 1.00 0.00 C ATOM 429 OE1 GLN A 30 -25.225 4.399 4.278 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.457 4.392 2.045 1.00 0.00 N ATOM 0 H GLN A 30 -20.323 4.364 1.720 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.327 4.675 4.533 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.589 3.788 4.995 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.648 5.374 4.253 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.948 4.122 2.009 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.259 2.697 2.980 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -25.023 4.232 1.136 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.433 4.684 2.100 1.00 0.00 H new ATOM 439 N LEU A 31 -19.579 2.333 4.455 1.00 0.00 N ATOM 440 CA LEU A 31 -19.103 0.954 4.440 1.00 0.00 C ATOM 441 C LEU A 31 -19.908 0.090 5.406 1.00 0.00 C ATOM 442 O LEU A 31 -20.216 0.511 6.521 1.00 0.00 O ATOM 443 CB LEU A 31 -17.619 0.901 4.806 1.00 0.00 C ATOM 444 CG LEU A 31 -17.038 -0.491 5.055 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.701 -1.172 3.739 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.806 -0.404 5.944 1.00 0.00 C ATOM 0 H LEU A 31 -19.143 2.922 5.164 1.00 0.00 H new ATOM 0 HA LEU A 31 -19.236 0.561 3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.051 1.372 4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.465 1.503 5.702 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.790 -1.091 5.568 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.289 -2.162 3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.605 -1.269 3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.967 -0.575 3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.406 -1.404 6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.050 0.213 5.459 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.078 0.042 6.901 1.00 0.00 H new ATOM 458 N ARG A 32 -20.243 -1.120 4.970 1.00 0.00 N ATOM 459 CA ARG A 32 -21.010 -2.044 5.797 1.00 0.00 C ATOM 460 C ARG A 32 -20.307 -3.393 5.901 1.00 0.00 C ATOM 461 O ARG A 32 -19.614 -3.815 4.977 1.00 0.00 O ATOM 462 CB ARG A 32 -22.415 -2.231 5.220 1.00 0.00 C ATOM 463 CG ARG A 32 -22.444 -2.309 3.702 1.00 0.00 C ATOM 464 CD ARG A 32 -23.818 -1.956 3.153 1.00 0.00 C ATOM 465 NE ARG A 32 -24.141 -0.546 3.351 1.00 0.00 N ATOM 466 CZ ARG A 32 -25.380 -0.067 3.339 1.00 0.00 C ATOM 467 NH1 ARG A 32 -26.408 -0.882 3.139 1.00 0.00 N ATOM 468 NH2 ARG A 32 -25.595 1.228 3.527 1.00 0.00 N ATOM 0 H ARG A 32 -19.996 -1.483 4.050 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.089 -1.618 6.797 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.849 -3.143 5.631 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.045 -1.403 5.545 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.699 -1.629 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.171 -3.315 3.383 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.854 -2.190 2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.573 -2.573 3.641 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.373 0.107 3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.248 -1.879 2.994 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -27.358 -0.512 3.130 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -24.808 1.858 3.681 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -26.547 1.594 3.517 1.00 0.00 H new ATOM 482 N GLU A 33 -20.491 -4.065 7.034 1.00 0.00 N ATOM 483 CA GLU A 33 -19.872 -5.366 7.259 1.00 0.00 C ATOM 484 C GLU A 33 -20.234 -6.341 6.141 1.00 0.00 C ATOM 485 O GLU A 33 -19.516 -7.310 5.890 1.00 0.00 O ATOM 486 CB GLU A 33 -20.310 -5.937 8.610 1.00 0.00 C ATOM 487 CG GLU A 33 -19.924 -5.066 9.792 1.00 0.00 C ATOM 488 CD GLU A 33 -19.916 -5.829 11.102 1.00 0.00 C ATOM 489 OE1 GLU A 33 -18.872 -6.430 11.431 1.00 0.00 O ATOM 490 OE2 GLU A 33 -20.952 -5.827 11.798 1.00 0.00 O ATOM 0 H GLU A 33 -21.063 -3.730 7.809 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.791 -5.230 7.263 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.392 -6.070 8.605 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -19.868 -6.925 8.738 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.936 -4.641 9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.621 -4.231 9.866 1.00 0.00 H new ATOM 497 N THR A 34 -21.352 -6.077 5.473 1.00 0.00 N ATOM 498 CA THR A 34 -21.810 -6.930 4.384 1.00 0.00 C ATOM 499 C THR A 34 -21.046 -6.638 3.097 1.00 0.00 C ATOM 500 O THR A 34 -20.810 -7.534 2.287 1.00 0.00 O ATOM 501 CB THR A 34 -23.318 -6.749 4.124 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.791 -7.774 3.243 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.602 -5.383 3.518 1.00 0.00 C ATOM 0 H THR A 34 -21.957 -5.279 5.667 1.00 0.00 H new ATOM 0 HA THR A 34 -21.622 -7.959 4.689 1.00 0.00 H new ATOM 0 HB THR A 34 -23.839 -6.822 5.078 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.750 -7.652 3.085 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.673 -5.278 3.343 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.268 -4.604 4.204 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.069 -5.287 2.572 1.00 0.00 H new ATOM 511 N ASP A 35 -20.661 -5.380 2.917 1.00 0.00 N ATOM 512 CA ASP A 35 -19.921 -4.970 1.728 1.00 0.00 C ATOM 513 C ASP A 35 -18.418 -4.984 1.993 1.00 0.00 C ATOM 514 O ASP A 35 -17.615 -4.874 1.066 1.00 0.00 O ATOM 515 CB ASP A 35 -20.360 -3.573 1.285 1.00 0.00 C ATOM 516 CG ASP A 35 -20.234 -3.376 -0.213 1.00 0.00 C ATOM 517 OD1 ASP A 35 -20.889 -4.126 -0.968 1.00 0.00 O ATOM 518 OD2 ASP A 35 -19.481 -2.472 -0.632 1.00 0.00 O ATOM 0 H ASP A 35 -20.848 -4.626 3.578 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.139 -5.681 0.931 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -21.395 -3.408 1.585 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.756 -2.825 1.799 1.00 0.00 H new ATOM 523 N ILE A 36 -18.047 -5.118 3.261 1.00 0.00 N ATOM 524 CA ILE A 36 -16.641 -5.146 3.646 1.00 0.00 C ATOM 525 C ILE A 36 -15.901 -6.278 2.943 1.00 0.00 C ATOM 526 O ILE A 36 -14.931 -6.061 2.215 1.00 0.00 O ATOM 527 CB ILE A 36 -16.478 -5.310 5.169 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.415 -3.939 5.847 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.230 -6.121 5.483 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.240 -4.016 7.348 1.00 0.00 C ATOM 0 H ILE A 36 -18.700 -5.209 4.040 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.212 -4.191 3.343 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.343 -5.847 5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.589 -3.370 5.421 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.329 -3.389 5.623 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.128 -6.229 6.563 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.313 -7.107 5.026 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.354 -5.609 5.085 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.203 -3.008 7.762 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.079 -4.558 7.785 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.311 -4.537 7.580 1.00 0.00 H new ATOM 542 N PRO A 37 -16.369 -7.516 3.161 1.00 0.00 N ATOM 543 CA PRO A 37 -15.767 -8.707 2.554 1.00 0.00 C ATOM 544 C PRO A 37 -16.007 -8.777 1.050 1.00 0.00 C ATOM 545 O PRO A 37 -15.248 -9.413 0.320 1.00 0.00 O ATOM 546 CB PRO A 37 -16.477 -9.864 3.263 1.00 0.00 C ATOM 547 CG PRO A 37 -17.784 -9.295 3.699 1.00 0.00 C ATOM 548 CD PRO A 37 -17.520 -7.849 4.016 1.00 0.00 C ATOM 0 HA PRO A 37 -14.683 -8.719 2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.618 -10.712 2.593 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.898 -10.223 4.114 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.533 -9.392 2.914 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.168 -9.822 4.572 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.383 -7.224 3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.291 -7.705 5.072 1.00 0.00 H new ATOM 556 N GLN A 38 -17.067 -8.117 0.593 1.00 0.00 N ATOM 557 CA GLN A 38 -17.407 -8.105 -0.824 1.00 0.00 C ATOM 558 C GLN A 38 -16.462 -7.193 -1.602 1.00 0.00 C ATOM 559 O GLN A 38 -15.980 -7.554 -2.676 1.00 0.00 O ATOM 560 CB GLN A 38 -18.853 -7.647 -1.021 1.00 0.00 C ATOM 561 CG GLN A 38 -19.237 -7.450 -2.478 1.00 0.00 C ATOM 562 CD GLN A 38 -18.954 -8.675 -3.326 1.00 0.00 C ATOM 563 OE1 GLN A 38 -19.096 -9.808 -2.868 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.550 -8.452 -4.572 1.00 0.00 N ATOM 0 H GLN A 38 -17.705 -7.584 1.184 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.301 -9.120 -1.206 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.522 -8.382 -0.574 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.005 -6.710 -0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.298 -7.206 -2.541 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.690 -6.598 -2.882 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -18.446 -7.496 -4.911 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -18.344 -9.237 -5.190 1.00 0.00 H new ATOM 573 N LEU A 39 -16.204 -6.011 -1.053 1.00 0.00 N ATOM 574 CA LEU A 39 -15.318 -5.048 -1.695 1.00 0.00 C ATOM 575 C LEU A 39 -13.869 -5.524 -1.648 1.00 0.00 C ATOM 576 O LEU A 39 -13.171 -5.522 -2.662 1.00 0.00 O ATOM 577 CB LEU A 39 -15.439 -3.682 -1.016 1.00 0.00 C ATOM 578 CG LEU A 39 -16.644 -2.835 -1.426 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.758 -1.605 -0.538 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.539 -2.429 -2.888 1.00 0.00 C ATOM 0 H LEU A 39 -16.596 -5.697 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.618 -4.957 -2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.478 -3.836 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.533 -3.113 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.545 -3.436 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.621 -1.014 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -16.881 -1.915 0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -15.854 -1.003 -0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.405 -1.827 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.630 -1.847 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.506 -3.322 -3.512 1.00 0.00 H new ATOM 592 N SER A 40 -13.424 -5.933 -0.464 1.00 0.00 N ATOM 593 CA SER A 40 -12.059 -6.412 -0.285 1.00 0.00 C ATOM 594 C SER A 40 -11.709 -7.465 -1.330 1.00 0.00 C ATOM 595 O SER A 40 -10.634 -7.431 -1.927 1.00 0.00 O ATOM 596 CB SER A 40 -11.879 -6.991 1.119 1.00 0.00 C ATOM 597 OG SER A 40 -10.541 -6.849 1.563 1.00 0.00 O ATOM 0 H SER A 40 -13.989 -5.942 0.385 1.00 0.00 H new ATOM 0 HA SER A 40 -11.385 -5.565 -0.410 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.551 -6.486 1.813 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.155 -8.045 1.119 1.00 0.00 H new ATOM 0 HG SER A 40 -10.067 -7.699 1.450 1.00 0.00 H new ATOM 603 N GLN A 41 -12.628 -8.401 -1.547 1.00 0.00 N ATOM 604 CA GLN A 41 -12.418 -9.466 -2.521 1.00 0.00 C ATOM 605 C GLN A 41 -12.196 -8.893 -3.916 1.00 0.00 C ATOM 606 O GLN A 41 -11.482 -9.476 -4.731 1.00 0.00 O ATOM 607 CB GLN A 41 -13.615 -10.419 -2.532 1.00 0.00 C ATOM 608 CG GLN A 41 -13.577 -11.457 -1.422 1.00 0.00 C ATOM 609 CD GLN A 41 -12.702 -12.647 -1.765 1.00 0.00 C ATOM 610 OE1 GLN A 41 -11.477 -12.533 -1.831 1.00 0.00 O ATOM 611 NE2 GLN A 41 -13.327 -13.798 -1.984 1.00 0.00 N ATOM 0 H GLN A 41 -13.524 -8.443 -1.062 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.525 -10.019 -2.230 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.533 -9.837 -2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.653 -10.930 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.209 -10.992 -0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.590 -11.803 -1.218 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.344 -13.847 -1.919 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -12.790 -14.633 -2.218 1.00 0.00 H new ATOM 620 N ALA A 42 -12.813 -7.747 -4.184 1.00 0.00 N ATOM 621 CA ALA A 42 -12.681 -7.093 -5.480 1.00 0.00 C ATOM 622 C ALA A 42 -11.402 -6.266 -5.551 1.00 0.00 C ATOM 623 O ALA A 42 -10.712 -6.259 -6.570 1.00 0.00 O ATOM 624 CB ALA A 42 -13.895 -6.217 -5.755 1.00 0.00 C ATOM 0 H ALA A 42 -13.409 -7.252 -3.521 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.624 -7.867 -6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.783 -5.735 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.795 -6.832 -5.757 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.978 -5.456 -4.979 1.00 0.00 H new ATOM 630 N SER A 43 -11.094 -5.569 -4.462 1.00 0.00 N ATOM 631 CA SER A 43 -9.899 -4.734 -4.402 1.00 0.00 C ATOM 632 C SER A 43 -8.652 -5.585 -4.184 1.00 0.00 C ATOM 633 O SER A 43 -7.529 -5.082 -4.223 1.00 0.00 O ATOM 634 CB SER A 43 -10.028 -3.702 -3.281 1.00 0.00 C ATOM 635 OG SER A 43 -11.279 -3.037 -3.341 1.00 0.00 O ATOM 0 H SER A 43 -11.655 -5.566 -3.610 1.00 0.00 H new ATOM 0 HA SER A 43 -9.801 -4.214 -5.355 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.921 -4.195 -2.315 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.221 -2.973 -3.359 1.00 0.00 H new ATOM 0 HG SER A 43 -11.989 -3.650 -3.059 1.00 0.00 H new ATOM 641 N ARG A 44 -8.857 -6.878 -3.956 1.00 0.00 N ATOM 642 CA ARG A 44 -7.751 -7.800 -3.731 1.00 0.00 C ATOM 643 C ARG A 44 -6.979 -7.423 -2.469 1.00 0.00 C ATOM 644 O ARG A 44 -5.753 -7.537 -2.422 1.00 0.00 O ATOM 645 CB ARG A 44 -6.809 -7.804 -4.936 1.00 0.00 C ATOM 646 CG ARG A 44 -7.528 -7.916 -6.270 1.00 0.00 C ATOM 647 CD ARG A 44 -7.898 -9.358 -6.583 1.00 0.00 C ATOM 648 NE ARG A 44 -7.968 -9.605 -8.021 1.00 0.00 N ATOM 649 CZ ARG A 44 -8.515 -10.692 -8.554 1.00 0.00 C ATOM 650 NH1 ARG A 44 -9.037 -11.627 -7.773 1.00 0.00 N ATOM 651 NH2 ARG A 44 -8.541 -10.845 -9.872 1.00 0.00 N ATOM 0 H ARG A 44 -9.780 -7.311 -3.922 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.164 -8.800 -3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.218 -6.888 -4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -6.111 -8.635 -4.838 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.429 -7.304 -6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.891 -7.522 -7.062 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.162 -10.026 -6.136 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.860 -9.593 -6.128 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.575 -8.905 -8.650 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.020 -11.513 -6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.456 -12.460 -8.185 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.141 -10.128 -10.477 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.961 -11.680 -10.280 1.00 0.00 H new ATOM 665 N LEU A 45 -7.703 -6.976 -1.450 1.00 0.00 N ATOM 666 CA LEU A 45 -7.087 -6.583 -0.188 1.00 0.00 C ATOM 667 C LEU A 45 -7.655 -7.395 0.972 1.00 0.00 C ATOM 668 O LEU A 45 -8.594 -8.171 0.799 1.00 0.00 O ATOM 669 CB LEU A 45 -7.304 -5.090 0.065 1.00 0.00 C ATOM 670 CG LEU A 45 -6.849 -4.148 -1.049 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.578 -2.816 -0.953 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.342 -3.939 -0.990 1.00 0.00 C ATOM 0 H LEU A 45 -8.718 -6.876 -1.473 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.018 -6.782 -0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.366 -4.923 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.780 -4.817 0.981 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.095 -4.605 -2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.241 -2.158 -1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.651 -2.981 -1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.365 -2.353 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.036 -3.266 -1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.072 -3.504 -0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.837 -4.897 -1.109 1.00 0.00 H new ATOM 684 N SER A 46 -7.080 -7.209 2.157 1.00 0.00 N ATOM 685 CA SER A 46 -7.527 -7.925 3.345 1.00 0.00 C ATOM 686 C SER A 46 -8.689 -7.196 4.013 1.00 0.00 C ATOM 687 O SER A 46 -8.747 -5.966 4.017 1.00 0.00 O ATOM 688 CB SER A 46 -6.373 -8.084 4.336 1.00 0.00 C ATOM 689 OG SER A 46 -5.203 -8.550 3.685 1.00 0.00 O ATOM 0 H SER A 46 -6.303 -6.568 2.319 1.00 0.00 H new ATOM 0 HA SER A 46 -7.869 -8.913 3.036 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.169 -7.128 4.818 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.658 -8.783 5.122 1.00 0.00 H new ATOM 0 HG SER A 46 -4.479 -8.642 4.339 1.00 0.00 H new ATOM 695 N THR A 47 -9.616 -7.964 4.578 1.00 0.00 N ATOM 696 CA THR A 47 -10.777 -7.393 5.247 1.00 0.00 C ATOM 697 C THR A 47 -10.402 -6.134 6.021 1.00 0.00 C ATOM 698 O THR A 47 -11.171 -5.174 6.072 1.00 0.00 O ATOM 699 CB THR A 47 -11.421 -8.404 6.215 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.388 -9.717 5.645 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.859 -8.016 6.525 1.00 0.00 C ATOM 0 H THR A 47 -9.584 -8.983 4.585 1.00 0.00 H new ATOM 0 HA THR A 47 -11.496 -7.137 4.469 1.00 0.00 H new ATOM 0 HB THR A 47 -10.851 -8.397 7.144 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.798 -10.354 6.267 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.293 -8.744 7.210 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.878 -7.028 6.986 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.438 -7.997 5.602 1.00 0.00 H new ATOM 709 N GLN A 48 -9.217 -6.145 6.621 1.00 0.00 N ATOM 710 CA GLN A 48 -8.741 -5.004 7.393 1.00 0.00 C ATOM 711 C GLN A 48 -8.418 -3.826 6.479 1.00 0.00 C ATOM 712 O GLN A 48 -8.838 -2.698 6.734 1.00 0.00 O ATOM 713 CB GLN A 48 -7.503 -5.389 8.204 1.00 0.00 C ATOM 714 CG GLN A 48 -7.079 -4.330 9.210 1.00 0.00 C ATOM 715 CD GLN A 48 -8.235 -3.834 10.056 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.848 -4.600 10.801 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.541 -2.547 9.945 1.00 0.00 N ATOM 0 H GLN A 48 -8.569 -6.932 6.587 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.535 -4.704 8.077 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.701 -6.321 8.733 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.676 -5.580 7.520 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.307 -4.741 9.861 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.634 -3.488 8.680 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.007 -1.948 9.316 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.310 -2.157 10.489 1.00 0.00 H new ATOM 726 N GLN A 49 -7.669 -4.097 5.415 1.00 0.00 N ATOM 727 CA GLN A 49 -7.290 -3.059 4.465 1.00 0.00 C ATOM 728 C GLN A 49 -8.476 -2.156 4.141 1.00 0.00 C ATOM 729 O GLN A 49 -8.388 -0.934 4.254 1.00 0.00 O ATOM 730 CB GLN A 49 -6.747 -3.687 3.179 1.00 0.00 C ATOM 731 CG GLN A 49 -5.434 -4.429 3.373 1.00 0.00 C ATOM 732 CD GLN A 49 -4.290 -3.505 3.742 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.328 -2.832 4.773 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.264 -3.468 2.899 1.00 0.00 N ATOM 0 H GLN A 49 -7.313 -5.026 5.190 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.509 -2.452 4.923 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.490 -4.378 2.780 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.606 -2.904 2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.557 -5.179 4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.184 -4.963 2.456 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.275 -4.043 2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.465 -2.865 3.094 1.00 0.00 H new ATOM 743 N VAL A 50 -9.585 -2.767 3.737 1.00 0.00 N ATOM 744 CA VAL A 50 -10.790 -2.020 3.398 1.00 0.00 C ATOM 745 C VAL A 50 -11.257 -1.167 4.572 1.00 0.00 C ATOM 746 O VAL A 50 -11.626 -0.004 4.402 1.00 0.00 O ATOM 747 CB VAL A 50 -11.934 -2.960 2.974 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.193 -2.165 2.665 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.517 -3.800 1.776 1.00 0.00 C ATOM 0 H VAL A 50 -9.674 -3.778 3.636 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.534 -1.371 2.560 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.153 -3.633 3.803 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.990 -2.847 2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.501 -1.612 3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.992 -1.466 1.853 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.337 -4.458 1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.269 -3.145 0.941 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.645 -4.399 2.038 1.00 0.00 H new ATOM 759 N LEU A 51 -11.237 -1.752 5.765 1.00 0.00 N ATOM 760 CA LEU A 51 -11.658 -1.046 6.971 1.00 0.00 C ATOM 761 C LEU A 51 -10.861 0.242 7.154 1.00 0.00 C ATOM 762 O LEU A 51 -11.429 1.308 7.387 1.00 0.00 O ATOM 763 CB LEU A 51 -11.488 -1.944 8.197 1.00 0.00 C ATOM 764 CG LEU A 51 -12.657 -2.878 8.514 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.233 -3.944 9.512 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.843 -2.087 9.046 1.00 0.00 C ATOM 0 H LEU A 51 -10.934 -2.713 5.923 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.711 -0.787 6.862 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.593 -2.550 8.057 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.311 -1.309 9.065 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.961 -3.374 7.592 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.078 -4.599 9.725 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.416 -4.531 9.093 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.901 -3.467 10.434 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.665 -2.768 9.266 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.552 -1.563 9.957 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.163 -1.362 8.297 1.00 0.00 H new ATOM 778 N ASP A 52 -9.541 0.134 7.045 1.00 0.00 N ATOM 779 CA ASP A 52 -8.665 1.290 7.197 1.00 0.00 C ATOM 780 C ASP A 52 -8.850 2.266 6.039 1.00 0.00 C ATOM 781 O ASP A 52 -8.868 3.481 6.236 1.00 0.00 O ATOM 782 CB ASP A 52 -7.204 0.843 7.274 1.00 0.00 C ATOM 783 CG ASP A 52 -6.336 1.831 8.029 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.261 1.726 9.271 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.733 2.709 7.378 1.00 0.00 O ATOM 0 H ASP A 52 -9.055 -0.742 6.852 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.931 1.798 8.124 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.150 -0.130 7.761 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.812 0.716 6.265 1.00 0.00 H new ATOM 790 N TRP A 53 -8.985 1.727 4.833 1.00 0.00 N ATOM 791 CA TRP A 53 -9.168 2.552 3.644 1.00 0.00 C ATOM 792 C TRP A 53 -10.322 3.530 3.832 1.00 0.00 C ATOM 793 O TRP A 53 -10.144 4.743 3.722 1.00 0.00 O ATOM 794 CB TRP A 53 -9.426 1.668 2.421 1.00 0.00 C ATOM 795 CG TRP A 53 -9.001 2.302 1.131 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.833 2.086 0.458 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.740 3.256 0.361 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.801 2.849 -0.686 1.00 0.00 N ATOM 799 CE2 TRP A 53 -8.960 3.575 -0.768 1.00 0.00 C ATOM 800 CE3 TRP A 53 -10.987 3.871 0.513 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.385 4.481 -1.736 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.407 4.770 -0.448 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.609 5.068 -1.561 1.00 0.00 C ATOM 0 H TRP A 53 -8.971 0.723 4.652 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.254 3.125 3.485 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.896 0.724 2.546 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.489 1.433 2.369 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.049 1.415 0.777 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.038 2.871 -1.363 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.610 3.647 1.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -8.771 4.712 -2.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.367 5.252 -0.340 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -10.967 5.775 -2.295 1.00 0.00 H new ATOM 814 N PHE A 54 -11.506 2.997 4.116 1.00 0.00 N ATOM 815 CA PHE A 54 -12.689 3.824 4.318 1.00 0.00 C ATOM 816 C PHE A 54 -12.568 4.642 5.600 1.00 0.00 C ATOM 817 O PHE A 54 -12.994 5.797 5.655 1.00 0.00 O ATOM 818 CB PHE A 54 -13.944 2.950 4.374 1.00 0.00 C ATOM 819 CG PHE A 54 -14.381 2.442 3.029 1.00 0.00 C ATOM 820 CD1 PHE A 54 -15.015 3.282 2.129 1.00 0.00 C ATOM 821 CD2 PHE A 54 -14.158 1.124 2.667 1.00 0.00 C ATOM 822 CE1 PHE A 54 -15.419 2.817 0.892 1.00 0.00 C ATOM 823 CE2 PHE A 54 -14.558 0.652 1.432 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.189 1.499 0.542 1.00 0.00 C ATOM 0 H PHE A 54 -11.671 1.995 4.211 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.770 4.511 3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.757 2.101 5.031 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.757 3.524 4.819 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -15.196 4.312 2.397 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -13.665 0.457 3.359 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -15.914 3.482 0.200 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -14.378 -0.378 1.163 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.502 1.133 -0.425 1.00 0.00 H new ATOM 834 N ASP A 55 -11.983 4.037 6.628 1.00 0.00 N ATOM 835 CA ASP A 55 -11.805 4.709 7.909 1.00 0.00 C ATOM 836 C ASP A 55 -11.036 6.015 7.737 1.00 0.00 C ATOM 837 O ASP A 55 -11.388 7.037 8.326 1.00 0.00 O ATOM 838 CB ASP A 55 -11.068 3.795 8.890 1.00 0.00 C ATOM 839 CG ASP A 55 -12.014 2.937 9.705 1.00 0.00 C ATOM 840 OD1 ASP A 55 -13.101 2.599 9.191 1.00 0.00 O ATOM 841 OD2 ASP A 55 -11.670 2.602 10.859 1.00 0.00 O ATOM 0 H ASP A 55 -11.624 3.083 6.599 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.792 4.940 8.310 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -10.383 3.151 8.338 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.462 4.402 9.563 1.00 0.00 H new ATOM 846 N SER A 56 -9.985 5.973 6.924 1.00 0.00 N ATOM 847 CA SER A 56 -9.164 7.153 6.677 1.00 0.00 C ATOM 848 C SER A 56 -9.968 8.235 5.962 1.00 0.00 C ATOM 849 O SER A 56 -9.786 9.427 6.215 1.00 0.00 O ATOM 850 CB SER A 56 -7.937 6.779 5.843 1.00 0.00 C ATOM 851 OG SER A 56 -6.854 7.654 6.110 1.00 0.00 O ATOM 0 H SER A 56 -9.682 5.136 6.426 1.00 0.00 H new ATOM 0 HA SER A 56 -8.836 7.546 7.639 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.643 5.753 6.063 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.188 6.818 4.783 1.00 0.00 H new ATOM 0 HG SER A 56 -6.081 7.394 5.566 1.00 0.00 H new