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= -0.145 K(o=-0.14,f=-2!) USER MOD Single : A 24 TYR OH : rot 138:sc= -2.49! USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0241 K(o=-0.024,f=-0.7) USER MOD Single : A 30 GLN : amide:sc= -0.0645 K(o=-0.065,f=-1.4) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0862 K(o=-0.086,f=-1.2!) USER MOD Single : A 40 SER OG : rot -86:sc= 1.2 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 43 SER OG : rot -173:sc= -0.432 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0449 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.7 K(o=-0.7,f=0) USER MOD Single : A 56 SER OG : rot 80:sc= 0.211 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.252 -4.043 -6.455 1.00 0.00 N ATOM 189 CA PRO A 16 -4.636 -4.136 -5.978 1.00 0.00 C ATOM 190 C PRO A 16 -5.557 -3.142 -6.677 1.00 0.00 C ATOM 191 O PRO A 16 -5.097 -2.171 -7.279 1.00 0.00 O ATOM 192 CB PRO A 16 -4.521 -3.802 -4.489 1.00 0.00 C ATOM 193 CG PRO A 16 -3.291 -2.969 -4.380 1.00 0.00 C ATOM 194 CD PRO A 16 -2.349 -3.481 -5.434 1.00 0.00 C ATOM 0 HA PRO A 16 -5.071 -5.115 -6.177 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.398 -3.260 -4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.441 -4.706 -3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.518 -1.915 -4.539 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.849 -3.054 -3.387 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.729 -2.682 -5.841 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.673 -4.237 -5.035 1.00 0.00 H new ATOM 202 N ASP A 17 -6.859 -3.392 -6.595 1.00 0.00 N ATOM 203 CA ASP A 17 -7.846 -2.517 -7.219 1.00 0.00 C ATOM 204 C ASP A 17 -8.516 -1.626 -6.179 1.00 0.00 C ATOM 205 O ASP A 17 -9.323 -2.092 -5.374 1.00 0.00 O ATOM 206 CB ASP A 17 -8.901 -3.347 -7.954 1.00 0.00 C ATOM 207 CG ASP A 17 -8.300 -4.532 -8.684 1.00 0.00 C ATOM 208 OD1 ASP A 17 -7.881 -5.495 -8.007 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.248 -4.497 -9.932 1.00 0.00 O ATOM 0 H ASP A 17 -7.256 -4.193 -6.103 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.330 -1.881 -7.938 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.642 -3.703 -7.239 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.426 -2.712 -8.668 1.00 0.00 H new ATOM 214 N ILE A 18 -8.177 -0.341 -6.202 1.00 0.00 N ATOM 215 CA ILE A 18 -8.746 0.616 -5.261 1.00 0.00 C ATOM 216 C ILE A 18 -10.039 1.216 -5.803 1.00 0.00 C ATOM 217 O ILE A 18 -10.878 1.696 -5.041 1.00 0.00 O ATOM 218 CB ILE A 18 -7.756 1.754 -4.948 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.346 1.193 -4.754 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.203 2.518 -3.711 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.257 0.143 -3.669 1.00 0.00 C ATOM 0 H ILE A 18 -7.511 0.061 -6.862 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.959 0.069 -4.343 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.739 2.444 -5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.003 0.762 -5.694 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.668 2.012 -4.512 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.494 3.319 -3.502 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.191 2.944 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.245 1.839 -2.859 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.229 -0.210 -3.587 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.569 0.575 -2.718 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.909 -0.694 -3.919 1.00 0.00 H new ATOM 233 N GLN A 19 -10.192 1.184 -7.122 1.00 0.00 N ATOM 234 CA GLN A 19 -11.385 1.725 -7.766 1.00 0.00 C ATOM 235 C GLN A 19 -12.650 1.161 -7.129 1.00 0.00 C ATOM 236 O GLN A 19 -13.600 1.885 -6.828 1.00 0.00 O ATOM 237 CB GLN A 19 -11.369 1.410 -9.262 1.00 0.00 C ATOM 238 CG GLN A 19 -10.753 2.512 -10.109 1.00 0.00 C ATOM 239 CD GLN A 19 -11.284 2.523 -11.529 1.00 0.00 C ATOM 240 OE1 GLN A 19 -12.379 2.028 -11.799 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.509 3.090 -12.447 1.00 0.00 N ATOM 0 H GLN A 19 -9.506 0.790 -7.766 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.383 2.806 -7.630 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.815 0.486 -9.424 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.390 1.232 -9.598 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.952 3.477 -9.643 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.671 2.386 -10.131 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.609 3.488 -12.179 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.814 3.127 -13.420 1.00 0.00 H new ATOM 250 N PRO A 20 -12.667 -0.164 -6.918 1.00 0.00 N ATOM 251 CA PRO A 20 -13.810 -0.855 -6.313 1.00 0.00 C ATOM 252 C PRO A 20 -14.307 -0.159 -5.051 1.00 0.00 C ATOM 253 O PRO A 20 -15.513 -0.026 -4.836 1.00 0.00 O ATOM 254 CB PRO A 20 -13.250 -2.239 -5.977 1.00 0.00 C ATOM 255 CG PRO A 20 -12.135 -2.442 -6.942 1.00 0.00 C ATOM 256 CD PRO A 20 -11.571 -1.089 -7.250 1.00 0.00 C ATOM 0 HA PRO A 20 -14.671 -0.880 -6.980 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.895 -2.283 -4.947 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -14.012 -3.011 -6.085 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.370 -3.091 -6.516 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.494 -2.926 -7.850 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.681 -0.883 -6.656 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.282 -1.006 -8.298 1.00 0.00 H new ATOM 264 N LEU A 21 -13.372 0.282 -4.217 1.00 0.00 N ATOM 265 CA LEU A 21 -13.715 0.965 -2.974 1.00 0.00 C ATOM 266 C LEU A 21 -13.974 2.448 -3.221 1.00 0.00 C ATOM 267 O LEU A 21 -14.861 3.042 -2.611 1.00 0.00 O ATOM 268 CB LEU A 21 -12.592 0.796 -1.950 1.00 0.00 C ATOM 269 CG LEU A 21 -11.964 -0.595 -1.866 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.504 -0.497 -1.452 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.737 -1.473 -0.894 1.00 0.00 C ATOM 0 H LEU A 21 -12.370 0.179 -4.379 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.627 0.516 -2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.806 1.514 -2.181 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.982 1.056 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.011 -1.053 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.073 -1.497 -1.397 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.957 0.094 -2.186 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.434 -0.018 -0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.275 -2.459 -0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.723 -1.019 0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.768 -1.571 -1.233 1.00 0.00 H new ATOM 283 N GLU A 22 -13.195 3.038 -4.124 1.00 0.00 N ATOM 284 CA GLU A 22 -13.343 4.450 -4.452 1.00 0.00 C ATOM 285 C GLU A 22 -14.773 4.762 -4.885 1.00 0.00 C ATOM 286 O GLU A 22 -15.397 5.693 -4.376 1.00 0.00 O ATOM 287 CB GLU A 22 -12.364 4.843 -5.561 1.00 0.00 C ATOM 288 CG GLU A 22 -10.911 4.849 -5.118 1.00 0.00 C ATOM 289 CD GLU A 22 -10.071 5.850 -5.886 1.00 0.00 C ATOM 290 OE1 GLU A 22 -10.297 7.067 -5.719 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.187 5.418 -6.656 1.00 0.00 O ATOM 0 H GLU A 22 -12.456 2.560 -4.640 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.119 5.030 -3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.477 4.151 -6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.626 5.834 -5.931 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.861 5.079 -4.054 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.491 3.852 -5.249 1.00 0.00 H new ATOM 298 N ARG A 23 -15.283 3.977 -5.828 1.00 0.00 N ATOM 299 CA ARG A 23 -16.638 4.170 -6.331 1.00 0.00 C ATOM 300 C ARG A 23 -17.663 3.984 -5.217 1.00 0.00 C ATOM 301 O ARG A 23 -18.550 4.817 -5.030 1.00 0.00 O ATOM 302 CB ARG A 23 -16.924 3.192 -7.472 1.00 0.00 C ATOM 303 CG ARG A 23 -16.351 3.631 -8.810 1.00 0.00 C ATOM 304 CD ARG A 23 -17.336 4.496 -9.580 1.00 0.00 C ATOM 305 NE ARG A 23 -18.464 3.721 -10.090 1.00 0.00 N ATOM 306 CZ ARG A 23 -19.266 4.142 -11.062 1.00 0.00 C ATOM 307 NH1 ARG A 23 -19.063 5.324 -11.627 1.00 0.00 N ATOM 308 NH2 ARG A 23 -20.271 3.380 -11.471 1.00 0.00 N ATOM 0 H ARG A 23 -14.779 3.202 -6.259 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.718 5.190 -6.707 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.514 2.216 -7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -18.002 3.068 -7.571 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.427 4.186 -8.647 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -16.095 2.753 -9.403 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.706 5.290 -8.931 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.822 4.978 -10.412 1.00 0.00 H new ATOM 0 HE ARG A 23 -18.646 2.806 -9.677 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -18.290 5.912 -11.316 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -19.680 5.645 -12.373 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -20.429 2.469 -11.039 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -20.886 3.704 -12.217 1.00 0.00 H new ATOM 322 N TYR A 24 -17.536 2.886 -4.481 1.00 0.00 N ATOM 323 CA TYR A 24 -18.454 2.589 -3.388 1.00 0.00 C ATOM 324 C TYR A 24 -18.517 3.749 -2.400 1.00 0.00 C ATOM 325 O TYR A 24 -19.587 4.093 -1.898 1.00 0.00 O ATOM 326 CB TYR A 24 -18.022 1.312 -2.664 1.00 0.00 C ATOM 327 CG TYR A 24 -19.142 0.636 -1.908 1.00 0.00 C ATOM 328 CD1 TYR A 24 -19.642 1.182 -0.732 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.701 -0.550 -2.370 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.666 0.566 -0.038 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.726 -1.171 -1.682 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.204 -0.609 -0.517 1.00 0.00 C ATOM 333 OH TYR A 24 -22.224 -1.225 0.171 1.00 0.00 O ATOM 0 H TYR A 24 -16.807 2.187 -4.621 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.447 2.441 -3.812 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.613 0.612 -3.393 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.219 1.553 -1.968 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -19.223 2.103 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -19.328 -0.993 -3.282 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.043 1.003 0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -21.150 -2.092 -2.055 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.899 -1.547 -0.463 1.00 0.00 H new ATOM 343 N TRP A 25 -17.364 4.349 -2.126 1.00 0.00 N ATOM 344 CA TRP A 25 -17.287 5.471 -1.198 1.00 0.00 C ATOM 345 C TRP A 25 -17.914 6.723 -1.805 1.00 0.00 C ATOM 346 O TRP A 25 -18.791 7.343 -1.205 1.00 0.00 O ATOM 347 CB TRP A 25 -15.832 5.747 -0.818 1.00 0.00 C ATOM 348 CG TRP A 25 -15.670 6.923 0.098 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.005 8.085 -0.171 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.181 7.050 1.429 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.072 8.927 0.913 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.788 8.315 1.907 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.934 6.219 2.263 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -16.123 8.766 3.182 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -17.265 6.667 3.527 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.860 7.931 3.977 1.00 0.00 C ATOM 0 H TRP A 25 -16.469 4.077 -2.534 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.845 5.206 -0.300 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.415 4.862 -0.338 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.253 5.920 -1.725 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.501 8.309 -1.099 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.656 9.857 0.968 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.252 5.244 1.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.812 9.740 3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.846 6.032 4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -17.135 8.252 4.971 1.00 0.00 H new ATOM 367 N ALA A 26 -17.457 7.087 -2.999 1.00 0.00 N ATOM 368 CA ALA A 26 -17.974 8.264 -3.688 1.00 0.00 C ATOM 369 C ALA A 26 -19.418 8.051 -4.128 1.00 0.00 C ATOM 370 O ALA A 26 -20.048 8.954 -4.678 1.00 0.00 O ATOM 371 CB ALA A 26 -17.099 8.600 -4.887 1.00 0.00 C ATOM 0 H ALA A 26 -16.731 6.584 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.953 9.102 -2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.496 9.480 -5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.082 8.803 -4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.091 7.758 -5.579 1.00 0.00 H new ATOM 377 N ALA A 27 -19.936 6.853 -3.881 1.00 0.00 N ATOM 378 CA ALA A 27 -21.308 6.523 -4.250 1.00 0.00 C ATOM 379 C ALA A 27 -22.271 6.819 -3.106 1.00 0.00 C ATOM 380 O ALA A 27 -23.251 7.544 -3.278 1.00 0.00 O ATOM 381 CB ALA A 27 -21.407 5.062 -4.662 1.00 0.00 C ATOM 0 H ALA A 27 -19.427 6.094 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.590 7.148 -5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.436 4.830 -4.935 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.755 4.880 -5.517 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.100 4.428 -3.830 1.00 0.00 H new ATOM 387 N HIS A 28 -21.986 6.253 -1.938 1.00 0.00 N ATOM 388 CA HIS A 28 -22.828 6.457 -0.764 1.00 0.00 C ATOM 389 C HIS A 28 -22.012 7.012 0.400 1.00 0.00 C ATOM 390 O HIS A 28 -22.569 7.510 1.378 1.00 0.00 O ATOM 391 CB HIS A 28 -23.494 5.143 -0.354 1.00 0.00 C ATOM 392 CG HIS A 28 -24.435 4.601 -1.385 1.00 0.00 C ATOM 393 ND1 HIS A 28 -25.683 5.137 -1.621 1.00 0.00 N ATOM 394 CD2 HIS A 28 -24.303 3.565 -2.246 1.00 0.00 C ATOM 395 CE1 HIS A 28 -26.279 4.454 -2.582 1.00 0.00 C ATOM 396 NE2 HIS A 28 -25.462 3.494 -2.979 1.00 0.00 N ATOM 0 H HIS A 28 -21.179 5.650 -1.779 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.600 7.182 -1.022 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.721 4.401 -0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -24.038 5.296 0.578 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -23.446 2.915 -2.339 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -27.266 4.647 -2.976 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -25.660 2.812 -3.711 1.00 0.00 H new ATOM 405 N GLN A 29 -20.691 6.922 0.287 1.00 0.00 N ATOM 406 CA GLN A 29 -19.800 7.415 1.331 1.00 0.00 C ATOM 407 C GLN A 29 -19.998 6.636 2.627 1.00 0.00 C ATOM 408 O GLN A 29 -19.768 7.160 3.717 1.00 0.00 O ATOM 409 CB GLN A 29 -20.041 8.905 1.575 1.00 0.00 C ATOM 410 CG GLN A 29 -19.180 9.810 0.708 1.00 0.00 C ATOM 411 CD GLN A 29 -19.853 11.133 0.398 1.00 0.00 C ATOM 412 OE1 GLN A 29 -20.757 11.566 1.113 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.414 11.784 -0.673 1.00 0.00 N ATOM 0 H GLN A 29 -20.214 6.513 -0.516 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.773 7.271 0.995 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.091 9.130 1.390 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -19.847 9.129 2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -18.233 9.998 1.214 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.946 9.298 -0.225 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.662 11.388 -1.238 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -19.829 12.680 -0.931 1.00 0.00 H new ATOM 422 N GLN A 30 -20.427 5.385 2.501 1.00 0.00 N ATOM 423 CA GLN A 30 -20.658 4.536 3.664 1.00 0.00 C ATOM 424 C GLN A 30 -20.206 3.105 3.390 1.00 0.00 C ATOM 425 O GLN A 30 -20.138 2.673 2.239 1.00 0.00 O ATOM 426 CB GLN A 30 -22.138 4.551 4.048 1.00 0.00 C ATOM 427 CG GLN A 30 -22.697 5.949 4.258 1.00 0.00 C ATOM 428 CD GLN A 30 -22.548 6.429 5.688 1.00 0.00 C ATOM 429 OE1 GLN A 30 -21.899 5.780 6.509 1.00 0.00 O ATOM 430 NE2 GLN A 30 -23.149 7.572 5.996 1.00 0.00 N ATOM 0 H GLN A 30 -20.622 4.937 1.606 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.072 4.931 4.493 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.713 4.052 3.267 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.274 3.973 4.962 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.187 6.644 3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.752 5.959 3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -23.677 8.078 5.285 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -23.083 7.944 6.943 1.00 0.00 H new ATOM 439 N LEU A 31 -19.899 2.374 4.456 1.00 0.00 N ATOM 440 CA LEU A 31 -19.454 0.989 4.331 1.00 0.00 C ATOM 441 C LEU A 31 -20.386 0.047 5.087 1.00 0.00 C ATOM 442 O LEU A 31 -20.911 0.394 6.144 1.00 0.00 O ATOM 443 CB LEU A 31 -18.026 0.843 4.859 1.00 0.00 C ATOM 444 CG LEU A 31 -17.479 -0.583 4.929 1.00 0.00 C ATOM 445 CD1 LEU A 31 -17.204 -1.118 3.532 1.00 0.00 C ATOM 446 CD2 LEU A 31 -16.216 -0.629 5.777 1.00 0.00 C ATOM 0 H LEU A 31 -19.950 2.716 5.416 1.00 0.00 H new ATOM 0 HA LEU A 31 -19.475 0.720 3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.364 1.434 4.226 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.983 1.277 5.858 1.00 0.00 H new ATOM 0 HG LEU A 31 -18.231 -1.217 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.815 -2.134 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.129 -1.122 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.470 -0.482 3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.841 -1.652 5.816 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.458 0.019 5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.443 -0.287 6.787 1.00 0.00 H new ATOM 458 N ARG A 32 -20.585 -1.147 4.537 1.00 0.00 N ATOM 459 CA ARG A 32 -21.452 -2.139 5.159 1.00 0.00 C ATOM 460 C ARG A 32 -20.700 -3.445 5.397 1.00 0.00 C ATOM 461 O ARG A 32 -20.048 -3.969 4.495 1.00 0.00 O ATOM 462 CB ARG A 32 -22.680 -2.397 4.283 1.00 0.00 C ATOM 463 CG ARG A 32 -23.450 -1.135 3.928 1.00 0.00 C ATOM 464 CD ARG A 32 -24.879 -1.453 3.515 1.00 0.00 C ATOM 465 NE ARG A 32 -25.781 -0.329 3.756 1.00 0.00 N ATOM 466 CZ ARG A 32 -27.092 -0.384 3.553 1.00 0.00 C ATOM 467 NH1 ARG A 32 -27.652 -1.501 3.109 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.846 0.680 3.796 1.00 0.00 N ATOM 0 H ARG A 32 -20.157 -1.450 3.662 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.778 -1.746 6.122 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.363 -2.890 3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.347 -3.086 4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.459 -0.460 4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.943 -0.614 3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.901 -1.715 2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -25.230 -2.325 4.067 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.382 0.545 4.099 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -27.075 -2.321 2.922 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -28.659 -1.540 2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.419 1.540 4.139 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.853 0.638 3.640 1.00 0.00 H new ATOM 482 N GLU A 33 -20.798 -3.964 6.616 1.00 0.00 N ATOM 483 CA GLU A 33 -20.125 -5.209 6.972 1.00 0.00 C ATOM 484 C GLU A 33 -20.367 -6.280 5.913 1.00 0.00 C ATOM 485 O GLU A 33 -19.620 -7.254 5.815 1.00 0.00 O ATOM 486 CB GLU A 33 -20.612 -5.707 8.335 1.00 0.00 C ATOM 487 CG GLU A 33 -20.180 -4.824 9.494 1.00 0.00 C ATOM 488 CD GLU A 33 -20.415 -5.476 10.842 1.00 0.00 C ATOM 489 OE1 GLU A 33 -19.630 -6.376 11.211 1.00 0.00 O ATOM 490 OE2 GLU A 33 -21.382 -5.088 11.530 1.00 0.00 O ATOM 0 H GLU A 33 -21.336 -3.543 7.374 1.00 0.00 H new ATOM 0 HA GLU A 33 -19.055 -5.010 7.026 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.700 -5.769 8.322 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.237 -6.717 8.499 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.122 -4.585 9.389 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.725 -3.881 9.451 1.00 0.00 H new ATOM 497 N THR A 34 -21.416 -6.093 5.118 1.00 0.00 N ATOM 498 CA THR A 34 -21.759 -7.042 4.067 1.00 0.00 C ATOM 499 C THR A 34 -20.937 -6.788 2.808 1.00 0.00 C ATOM 500 O THR A 34 -20.555 -7.724 2.105 1.00 0.00 O ATOM 501 CB THR A 34 -23.256 -6.972 3.712 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.571 -7.953 2.717 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.627 -5.588 3.201 1.00 0.00 C ATOM 0 H THR A 34 -22.043 -5.291 5.183 1.00 0.00 H new ATOM 0 HA THR A 34 -21.532 -8.036 4.452 1.00 0.00 H new ATOM 0 HB THR A 34 -23.830 -7.175 4.616 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.525 -7.903 2.498 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.689 -5.563 2.957 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.414 -4.847 3.971 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.044 -5.361 2.308 1.00 0.00 H new ATOM 511 N ASP A 35 -20.668 -5.517 2.530 1.00 0.00 N ATOM 512 CA ASP A 35 -19.889 -5.140 1.356 1.00 0.00 C ATOM 513 C ASP A 35 -18.398 -5.125 1.675 1.00 0.00 C ATOM 514 O ASP A 35 -17.560 -5.090 0.772 1.00 0.00 O ATOM 515 CB ASP A 35 -20.329 -3.767 0.846 1.00 0.00 C ATOM 516 CG ASP A 35 -21.693 -3.803 0.187 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.704 -3.679 0.909 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.750 -3.956 -1.052 1.00 0.00 O ATOM 0 H ASP A 35 -20.978 -4.731 3.101 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.067 -5.882 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.349 -3.063 1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.594 -3.395 0.132 1.00 0.00 H new ATOM 523 N ILE A 36 -18.073 -5.151 2.963 1.00 0.00 N ATOM 524 CA ILE A 36 -16.683 -5.140 3.400 1.00 0.00 C ATOM 525 C ILE A 36 -15.897 -6.280 2.762 1.00 0.00 C ATOM 526 O ILE A 36 -14.900 -6.069 2.071 1.00 0.00 O ATOM 527 CB ILE A 36 -16.574 -5.252 4.932 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.563 -3.860 5.568 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.323 -6.027 5.319 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.529 -3.885 7.080 1.00 0.00 C ATOM 0 H ILE A 36 -18.754 -5.180 3.722 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.260 -4.187 3.082 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.443 -5.794 5.304 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.696 -3.310 5.203 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.448 -3.314 5.242 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.260 -6.098 6.405 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.369 -7.029 4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.442 -5.510 4.937 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.523 -2.864 7.461 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.409 -4.407 7.455 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.630 -4.403 7.415 1.00 0.00 H new ATOM 542 N PRO A 37 -16.355 -7.518 2.995 1.00 0.00 N ATOM 543 CA PRO A 37 -15.711 -8.717 2.450 1.00 0.00 C ATOM 544 C PRO A 37 -15.885 -8.832 0.939 1.00 0.00 C ATOM 545 O PRO A 37 -15.017 -9.359 0.244 1.00 0.00 O ATOM 546 CB PRO A 37 -16.435 -9.863 3.160 1.00 0.00 C ATOM 547 CG PRO A 37 -17.767 -9.303 3.524 1.00 0.00 C ATOM 548 CD PRO A 37 -17.538 -7.845 3.810 1.00 0.00 C ATOM 0 HA PRO A 37 -14.633 -8.710 2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.535 -10.731 2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.888 -10.189 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.481 -9.434 2.711 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.179 -9.812 4.395 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.400 -7.240 3.528 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.357 -7.667 4.870 1.00 0.00 H new ATOM 556 N GLN A 38 -17.012 -8.334 0.438 1.00 0.00 N ATOM 557 CA GLN A 38 -17.298 -8.382 -0.990 1.00 0.00 C ATOM 558 C GLN A 38 -16.350 -7.473 -1.767 1.00 0.00 C ATOM 559 O GLN A 38 -15.911 -7.810 -2.867 1.00 0.00 O ATOM 560 CB GLN A 38 -18.747 -7.972 -1.256 1.00 0.00 C ATOM 561 CG GLN A 38 -19.101 -7.908 -2.733 1.00 0.00 C ATOM 562 CD GLN A 38 -19.523 -9.252 -3.291 1.00 0.00 C ATOM 563 OE1 GLN A 38 -20.148 -10.057 -2.598 1.00 0.00 O ATOM 564 NE2 GLN A 38 -19.185 -9.504 -4.550 1.00 0.00 N ATOM 0 H GLN A 38 -17.740 -7.893 1.000 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.149 -9.407 -1.329 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.412 -8.680 -0.762 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.928 -6.996 -0.805 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -19.907 -7.189 -2.878 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.241 -7.540 -3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -18.667 -8.809 -5.088 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -19.443 -10.393 -4.979 1.00 0.00 H new ATOM 573 N LEU A 39 -16.038 -6.319 -1.187 1.00 0.00 N ATOM 574 CA LEU A 39 -15.143 -5.360 -1.824 1.00 0.00 C ATOM 575 C LEU A 39 -13.688 -5.789 -1.671 1.00 0.00 C ATOM 576 O LEU A 39 -12.927 -5.800 -2.639 1.00 0.00 O ATOM 577 CB LEU A 39 -15.342 -3.968 -1.222 1.00 0.00 C ATOM 578 CG LEU A 39 -16.728 -3.349 -1.407 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.927 -2.188 -0.445 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.920 -2.891 -2.846 1.00 0.00 C ATOM 0 H LEU A 39 -16.392 -6.025 -0.277 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.383 -5.327 -2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.130 -4.022 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.604 -3.296 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.477 -4.109 -1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.919 -1.760 -0.591 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -16.834 -2.545 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.171 -1.425 -0.634 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.912 -2.453 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.164 -2.146 -3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.822 -3.745 -3.516 1.00 0.00 H new ATOM 592 N SER A 40 -13.306 -6.145 -0.448 1.00 0.00 N ATOM 593 CA SER A 40 -11.941 -6.574 -0.166 1.00 0.00 C ATOM 594 C SER A 40 -11.502 -7.662 -1.142 1.00 0.00 C ATOM 595 O SER A 40 -10.310 -7.840 -1.392 1.00 0.00 O ATOM 596 CB SER A 40 -11.833 -7.088 1.270 1.00 0.00 C ATOM 597 OG SER A 40 -10.534 -6.866 1.793 1.00 0.00 O ATOM 0 H SER A 40 -13.923 -6.145 0.364 1.00 0.00 H new ATOM 0 HA SER A 40 -11.283 -5.714 -0.287 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.571 -6.587 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.063 -8.153 1.297 1.00 0.00 H new ATOM 0 HG SER A 40 -9.951 -7.616 1.551 1.00 0.00 H new ATOM 603 N GLN A 41 -12.475 -8.386 -1.688 1.00 0.00 N ATOM 604 CA GLN A 41 -12.188 -9.457 -2.636 1.00 0.00 C ATOM 605 C GLN A 41 -11.730 -8.889 -3.975 1.00 0.00 C ATOM 606 O GLN A 41 -10.744 -9.350 -4.550 1.00 0.00 O ATOM 607 CB GLN A 41 -13.425 -10.333 -2.836 1.00 0.00 C ATOM 608 CG GLN A 41 -14.212 -9.997 -4.093 1.00 0.00 C ATOM 609 CD GLN A 41 -15.472 -10.829 -4.231 1.00 0.00 C ATOM 610 OE1 GLN A 41 -15.815 -11.611 -3.345 1.00 0.00 O ATOM 611 NE2 GLN A 41 -16.171 -10.664 -5.349 1.00 0.00 N ATOM 0 H GLN A 41 -13.467 -8.251 -1.491 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.383 -10.066 -2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.117 -11.378 -2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.078 -10.228 -1.970 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.478 -8.940 -4.079 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.579 -10.155 -4.966 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -15.851 -10.005 -6.058 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -17.028 -11.197 -5.498 1.00 0.00 H new ATOM 620 N ALA A 42 -12.453 -7.889 -4.467 1.00 0.00 N ATOM 621 CA ALA A 42 -12.119 -7.258 -5.739 1.00 0.00 C ATOM 622 C ALA A 42 -10.872 -6.390 -5.610 1.00 0.00 C ATOM 623 O ALA A 42 -10.062 -6.309 -6.534 1.00 0.00 O ATOM 624 CB ALA A 42 -13.293 -6.429 -6.240 1.00 0.00 C ATOM 0 H ALA A 42 -13.274 -7.498 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 42 -11.908 -8.045 -6.463 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.031 -5.963 -7.190 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.161 -7.074 -6.379 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.530 -5.655 -5.510 1.00 0.00 H new ATOM 630 N SER A 43 -10.724 -5.740 -4.460 1.00 0.00 N ATOM 631 CA SER A 43 -9.577 -4.874 -4.212 1.00 0.00 C ATOM 632 C SER A 43 -8.321 -5.698 -3.951 1.00 0.00 C ATOM 633 O SER A 43 -7.211 -5.165 -3.917 1.00 0.00 O ATOM 634 CB SER A 43 -9.854 -3.953 -3.022 1.00 0.00 C ATOM 635 OG SER A 43 -9.817 -4.672 -1.802 1.00 0.00 O ATOM 0 H SER A 43 -11.384 -5.797 -3.685 1.00 0.00 H new ATOM 0 HA SER A 43 -9.413 -4.266 -5.102 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.115 -3.152 -2.998 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.830 -3.483 -3.141 1.00 0.00 H new ATOM 0 HG SER A 43 -10.104 -4.088 -1.069 1.00 0.00 H new ATOM 641 N ARG A 44 -8.502 -7.002 -3.767 1.00 0.00 N ATOM 642 CA ARG A 44 -7.385 -7.900 -3.507 1.00 0.00 C ATOM 643 C ARG A 44 -6.684 -7.534 -2.202 1.00 0.00 C ATOM 644 O ARG A 44 -5.471 -7.700 -2.068 1.00 0.00 O ATOM 645 CB ARG A 44 -6.385 -7.853 -4.665 1.00 0.00 C ATOM 646 CG ARG A 44 -7.039 -7.913 -6.035 1.00 0.00 C ATOM 647 CD ARG A 44 -7.224 -9.349 -6.502 1.00 0.00 C ATOM 648 NE ARG A 44 -7.676 -9.421 -7.889 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.985 -10.556 -8.504 1.00 0.00 C ATOM 650 NH1 ARG A 44 -7.892 -11.710 -7.858 1.00 0.00 N ATOM 651 NH2 ARG A 44 -8.389 -10.539 -9.768 1.00 0.00 N ATOM 0 H ARG A 44 -9.413 -7.460 -3.793 1.00 0.00 H new ATOM 0 HA ARG A 44 -7.780 -8.912 -3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.799 -6.937 -4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.689 -8.686 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -8.007 -7.413 -5.999 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.427 -7.371 -6.756 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.282 -9.887 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.948 -9.849 -5.859 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.759 -8.551 -8.414 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.582 -11.727 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.130 -12.581 -8.333 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.462 -9.653 -10.268 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.626 -11.412 -10.239 1.00 0.00 H new ATOM 665 N LEU A 45 -7.456 -7.034 -1.243 1.00 0.00 N ATOM 666 CA LEU A 45 -6.910 -6.643 0.052 1.00 0.00 C ATOM 667 C LEU A 45 -7.558 -7.441 1.180 1.00 0.00 C ATOM 668 O LEU A 45 -8.514 -8.184 0.957 1.00 0.00 O ATOM 669 CB LEU A 45 -7.121 -5.146 0.286 1.00 0.00 C ATOM 670 CG LEU A 45 -6.715 -4.224 -0.865 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.282 -2.828 -0.656 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.200 -4.172 -0.998 1.00 0.00 C ATOM 0 H LEU A 45 -8.461 -6.890 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.841 -6.857 0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.175 -4.978 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.560 -4.855 1.174 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.127 -4.627 -1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.983 -2.186 -1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.370 -2.880 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.900 -2.416 0.278 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.930 -3.511 -1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.766 -3.794 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.818 -5.173 -1.195 1.00 0.00 H new ATOM 684 N SER A 46 -7.032 -7.280 2.390 1.00 0.00 N ATOM 685 CA SER A 46 -7.558 -7.987 3.552 1.00 0.00 C ATOM 686 C SER A 46 -8.711 -7.211 4.183 1.00 0.00 C ATOM 687 O SER A 46 -8.712 -5.981 4.199 1.00 0.00 O ATOM 688 CB SER A 46 -6.451 -8.208 4.584 1.00 0.00 C ATOM 689 OG SER A 46 -5.280 -8.724 3.975 1.00 0.00 O ATOM 0 H SER A 46 -6.242 -6.666 2.591 1.00 0.00 H new ATOM 0 HA SER A 46 -7.933 -8.955 3.220 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.221 -7.266 5.082 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.799 -8.898 5.353 1.00 0.00 H new ATOM 0 HG SER A 46 -4.587 -8.855 4.656 1.00 0.00 H new ATOM 695 N THR A 47 -9.692 -7.943 4.703 1.00 0.00 N ATOM 696 CA THR A 47 -10.852 -7.325 5.335 1.00 0.00 C ATOM 697 C THR A 47 -10.454 -6.078 6.115 1.00 0.00 C ATOM 698 O THR A 47 -11.210 -5.109 6.180 1.00 0.00 O ATOM 699 CB THR A 47 -11.562 -8.307 6.286 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.595 -9.615 5.704 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.980 -7.843 6.581 1.00 0.00 C ATOM 0 H THR A 47 -9.706 -8.963 4.699 1.00 0.00 H new ATOM 0 HA THR A 47 -11.537 -7.046 4.535 1.00 0.00 H new ATOM 0 HB THR A 47 -11.004 -8.340 7.222 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.046 -10.234 6.315 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.462 -8.552 7.254 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.951 -6.859 7.050 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.545 -7.785 5.651 1.00 0.00 H new ATOM 709 N GLN A 48 -9.264 -6.109 6.705 1.00 0.00 N ATOM 710 CA GLN A 48 -8.766 -4.979 7.481 1.00 0.00 C ATOM 711 C GLN A 48 -8.365 -3.825 6.568 1.00 0.00 C ATOM 712 O GLN A 48 -8.752 -2.680 6.794 1.00 0.00 O ATOM 713 CB GLN A 48 -7.572 -5.407 8.336 1.00 0.00 C ATOM 714 CG GLN A 48 -7.249 -4.435 9.460 1.00 0.00 C ATOM 715 CD GLN A 48 -8.180 -4.585 10.647 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.157 -5.599 11.345 1.00 0.00 O ATOM 717 NE2 GLN A 48 -9.006 -3.573 10.884 1.00 0.00 N ATOM 0 H GLN A 48 -8.626 -6.904 6.661 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.569 -4.638 8.135 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.775 -6.389 8.763 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.696 -5.513 7.696 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.221 -4.592 9.787 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.310 -3.415 9.082 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.992 -2.751 10.280 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.655 -3.617 11.670 1.00 0.00 H new ATOM 726 N GLN A 49 -7.586 -4.137 5.537 1.00 0.00 N ATOM 727 CA GLN A 49 -7.132 -3.125 4.590 1.00 0.00 C ATOM 728 C GLN A 49 -8.272 -2.184 4.210 1.00 0.00 C ATOM 729 O GLN A 49 -8.131 -0.963 4.279 1.00 0.00 O ATOM 730 CB GLN A 49 -6.563 -3.789 3.335 1.00 0.00 C ATOM 731 CG GLN A 49 -5.212 -4.449 3.556 1.00 0.00 C ATOM 732 CD GLN A 49 -4.072 -3.451 3.581 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.461 -3.214 4.624 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.777 -2.858 2.431 1.00 0.00 N ATOM 0 H GLN A 49 -7.256 -5.081 5.336 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.347 -2.540 5.070 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.270 -4.538 2.978 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.468 -3.040 2.549 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.230 -4.998 4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.034 -5.178 2.765 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.308 -3.083 1.590 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.019 -2.177 2.388 1.00 0.00 H new ATOM 743 N VAL A 50 -9.400 -2.762 3.809 1.00 0.00 N ATOM 744 CA VAL A 50 -10.564 -1.975 3.419 1.00 0.00 C ATOM 745 C VAL A 50 -11.050 -1.103 4.571 1.00 0.00 C ATOM 746 O VAL A 50 -11.350 0.077 4.387 1.00 0.00 O ATOM 747 CB VAL A 50 -11.720 -2.878 2.950 1.00 0.00 C ATOM 748 CG1 VAL A 50 -12.980 -2.057 2.720 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.327 -3.633 1.688 1.00 0.00 C ATOM 0 H VAL A 50 -9.532 -3.771 3.746 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.252 -1.337 2.592 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.929 -3.608 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.786 -2.712 2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.270 -1.567 3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.789 -1.303 1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.155 -4.266 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.090 -2.921 0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.454 -4.253 1.892 1.00 0.00 H new ATOM 759 N LEU A 51 -11.124 -1.692 5.760 1.00 0.00 N ATOM 760 CA LEU A 51 -11.573 -0.969 6.945 1.00 0.00 C ATOM 761 C LEU A 51 -10.766 0.311 7.141 1.00 0.00 C ATOM 762 O LEU A 51 -11.312 1.349 7.513 1.00 0.00 O ATOM 763 CB LEU A 51 -11.452 -1.857 8.185 1.00 0.00 C ATOM 764 CG LEU A 51 -12.666 -2.728 8.507 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.292 -3.819 9.499 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.804 -1.878 9.052 1.00 0.00 C ATOM 0 H LEU A 51 -10.879 -2.668 5.929 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.619 -0.698 6.800 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.586 -2.507 8.059 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.249 -1.220 9.045 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.003 -3.202 7.585 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.169 -4.429 9.716 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.510 -4.447 9.072 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.929 -3.364 10.421 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.660 -2.515 9.275 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.479 -1.375 9.963 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.090 -1.134 8.309 1.00 0.00 H new ATOM 778 N ASP A 52 -9.465 0.228 6.884 1.00 0.00 N ATOM 779 CA ASP A 52 -8.583 1.379 7.030 1.00 0.00 C ATOM 780 C ASP A 52 -8.762 2.351 5.867 1.00 0.00 C ATOM 781 O ASP A 52 -8.719 3.568 6.050 1.00 0.00 O ATOM 782 CB ASP A 52 -7.125 0.925 7.111 1.00 0.00 C ATOM 783 CG ASP A 52 -6.243 1.933 7.821 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.419 2.118 9.044 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.377 2.538 7.155 1.00 0.00 O ATOM 0 H ASP A 52 -8.999 -0.624 6.574 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.847 1.893 7.954 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.074 -0.030 7.634 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.743 0.758 6.104 1.00 0.00 H new ATOM 790 N TRP A 53 -8.962 1.805 4.673 1.00 0.00 N ATOM 791 CA TRP A 53 -9.145 2.624 3.480 1.00 0.00 C ATOM 792 C TRP A 53 -10.270 3.634 3.682 1.00 0.00 C ATOM 793 O TRP A 53 -10.085 4.834 3.471 1.00 0.00 O ATOM 794 CB TRP A 53 -9.451 1.739 2.271 1.00 0.00 C ATOM 795 CG TRP A 53 -9.160 2.403 0.959 1.00 0.00 C ATOM 796 CD1 TRP A 53 -8.025 2.278 0.211 1.00 0.00 C ATOM 797 CD2 TRP A 53 -10.020 3.297 0.243 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.126 3.041 -0.927 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.340 3.674 -0.932 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.297 3.813 0.478 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.897 4.545 -1.865 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.847 4.676 -0.450 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.149 5.035 -1.610 1.00 0.00 C ATOM 0 H TRP A 53 -9.002 0.800 4.505 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.219 3.169 3.298 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.866 0.822 2.344 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.502 1.450 2.298 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.173 1.669 0.475 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.412 3.123 -1.651 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.844 3.542 1.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.359 4.824 -2.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.833 5.081 -0.278 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.607 5.711 -2.316 1.00 0.00 H new ATOM 814 N PHE A 54 -11.434 3.144 4.091 1.00 0.00 N ATOM 815 CA PHE A 54 -12.589 4.005 4.321 1.00 0.00 C ATOM 816 C PHE A 54 -12.403 4.838 5.586 1.00 0.00 C ATOM 817 O PHE A 54 -12.792 6.005 5.637 1.00 0.00 O ATOM 818 CB PHE A 54 -13.864 3.166 4.431 1.00 0.00 C ATOM 819 CG PHE A 54 -14.392 2.701 3.105 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.826 1.612 2.462 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.455 3.354 2.499 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.310 1.181 1.240 1.00 0.00 C ATOM 823 CE2 PHE A 54 -15.943 2.927 1.279 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.369 1.840 0.649 1.00 0.00 C ATOM 0 H PHE A 54 -11.604 2.154 4.270 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.681 4.682 3.472 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.665 2.297 5.058 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.633 3.753 4.934 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.997 1.093 2.920 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.906 4.206 2.986 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.860 0.331 0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.773 3.443 0.818 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.749 1.506 -0.305 1.00 0.00 H new ATOM 834 N ASP A 55 -11.807 4.230 6.604 1.00 0.00 N ATOM 835 CA ASP A 55 -11.568 4.914 7.870 1.00 0.00 C ATOM 836 C ASP A 55 -10.680 6.138 7.667 1.00 0.00 C ATOM 837 O ASP A 55 -10.891 7.180 8.288 1.00 0.00 O ATOM 838 CB ASP A 55 -10.921 3.960 8.876 1.00 0.00 C ATOM 839 CG ASP A 55 -11.947 3.208 9.702 1.00 0.00 C ATOM 840 OD1 ASP A 55 -12.980 2.798 9.135 1.00 0.00 O ATOM 841 OD2 ASP A 55 -11.716 3.030 10.917 1.00 0.00 O ATOM 0 H ASP A 55 -11.480 3.264 6.578 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.529 5.246 8.263 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -10.293 3.246 8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.267 4.525 9.540 1.00 0.00 H new ATOM 846 N SER A 56 -9.685 6.003 6.796 1.00 0.00 N ATOM 847 CA SER A 56 -8.761 7.096 6.515 1.00 0.00 C ATOM 848 C SER A 56 -9.461 8.217 5.753 1.00 0.00 C ATOM 849 O SER A 56 -9.184 9.396 5.969 1.00 0.00 O ATOM 850 CB SER A 56 -7.564 6.586 5.710 1.00 0.00 C ATOM 851 OG SER A 56 -6.718 5.778 6.510 1.00 0.00 O ATOM 0 H SER A 56 -9.498 5.148 6.273 1.00 0.00 H new ATOM 0 HA SER A 56 -8.407 7.493 7.466 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.916 6.012 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 56 -6.999 7.431 5.317 1.00 0.00 H new ATOM 0 HG SER A 56 -7.094 4.875 6.575 1.00 0.00 H new