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= 0.0149 X(o=0.015,f=0) USER MOD Single : A 24 TYR OH : rot 142:sc= 0.395 USER MOD Single : A 28 HIS : no HD1:sc= -3.07 K(o=-3.1,f=-1.2) USER MOD Single : A 29 GLN : amide:sc= -5! K(o=-5!,f=-3.2) 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=-0.0059) USER MOD Single : A 40 SER OG : rot -77:sc= -0.0519 USER MOD Single : A 41 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.12) USER MOD Single : A 43 SER OG : rot -130:sc= -2.14! USER MOD Single : A 46 SER OG : rot 180:sc= 0.268 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -3.23! K(o=-3.2!,f=-1) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -2.897 -3.948 -6.129 1.00 0.00 N ATOM 189 CA PRO A 16 -4.327 -4.038 -5.815 1.00 0.00 C ATOM 190 C PRO A 16 -5.138 -2.934 -6.484 1.00 0.00 C ATOM 191 O PRO A 16 -4.585 -1.935 -6.943 1.00 0.00 O ATOM 192 CB PRO A 16 -4.365 -3.883 -4.293 1.00 0.00 C ATOM 193 CG PRO A 16 -3.132 -3.120 -3.958 1.00 0.00 C ATOM 194 CD PRO A 16 -2.096 -3.545 -4.962 1.00 0.00 C ATOM 0 HA PRO A 16 -4.766 -4.969 -6.174 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.260 -3.350 -3.972 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.377 -4.853 -3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.311 -2.046 -4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.803 -3.337 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.414 -2.730 -5.205 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.488 -4.369 -4.588 1.00 0.00 H new ATOM 202 N ASP A 17 -6.453 -3.122 -6.536 1.00 0.00 N ATOM 203 CA ASP A 17 -7.341 -2.140 -7.148 1.00 0.00 C ATOM 204 C ASP A 17 -8.140 -1.394 -6.085 1.00 0.00 C ATOM 205 O ASP A 17 -8.934 -1.992 -5.358 1.00 0.00 O ATOM 206 CB ASP A 17 -8.291 -2.825 -8.132 1.00 0.00 C ATOM 207 CG ASP A 17 -8.911 -1.848 -9.112 1.00 0.00 C ATOM 208 OD1 ASP A 17 -8.359 -0.740 -9.275 1.00 0.00 O ATOM 209 OD2 ASP A 17 -9.950 -2.191 -9.715 1.00 0.00 O ATOM 0 H ASP A 17 -6.927 -3.944 -6.162 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.729 -1.418 -7.689 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.748 -3.593 -8.683 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.082 -3.330 -7.577 1.00 0.00 H new ATOM 214 N ILE A 18 -7.925 -0.086 -5.999 1.00 0.00 N ATOM 215 CA ILE A 18 -8.626 0.741 -5.025 1.00 0.00 C ATOM 216 C ILE A 18 -9.892 1.343 -5.624 1.00 0.00 C ATOM 217 O ILE A 18 -10.728 1.895 -4.908 1.00 0.00 O ATOM 218 CB ILE A 18 -7.728 1.878 -4.503 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.280 1.401 -4.384 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.238 2.381 -3.160 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.093 0.279 -3.386 1.00 0.00 C ATOM 0 H ILE A 18 -7.271 0.424 -6.592 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.895 0.090 -4.193 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.761 2.703 -5.215 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.934 1.067 -5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.651 2.243 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.593 3.184 -2.804 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.255 2.756 -3.274 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.231 1.564 -2.439 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.042 -0.008 -3.354 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.407 0.615 -2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.695 -0.579 -3.686 1.00 0.00 H new ATOM 233 N GLN A 19 -10.029 1.231 -6.941 1.00 0.00 N ATOM 234 CA GLN A 19 -11.195 1.763 -7.636 1.00 0.00 C ATOM 235 C GLN A 19 -12.485 1.226 -7.026 1.00 0.00 C ATOM 236 O GLN A 19 -13.439 1.965 -6.781 1.00 0.00 O ATOM 237 CB GLN A 19 -11.134 1.408 -9.123 1.00 0.00 C ATOM 238 CG GLN A 19 -10.477 2.480 -9.978 1.00 0.00 C ATOM 239 CD GLN A 19 -11.430 3.599 -10.346 1.00 0.00 C ATOM 240 OE1 GLN A 19 -12.107 3.540 -11.374 1.00 0.00 O ATOM 241 NE2 GLN A 19 -11.489 4.627 -9.509 1.00 0.00 N ATOM 0 H GLN A 19 -9.347 0.777 -7.548 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.188 2.848 -7.527 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.586 0.473 -9.243 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.146 1.233 -9.488 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.625 2.896 -9.441 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.088 2.025 -10.889 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.910 4.635 -8.669 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.113 5.410 -9.706 1.00 0.00 H new ATOM 250 N PRO A 20 -12.518 -0.091 -6.773 1.00 0.00 N ATOM 251 CA PRO A 20 -13.685 -0.756 -6.187 1.00 0.00 C ATOM 252 C PRO A 20 -14.220 -0.019 -4.965 1.00 0.00 C ATOM 253 O PRO A 20 -15.432 0.106 -4.783 1.00 0.00 O ATOM 254 CB PRO A 20 -13.146 -2.132 -5.789 1.00 0.00 C ATOM 255 CG PRO A 20 -11.999 -2.372 -6.709 1.00 0.00 C ATOM 256 CD PRO A 20 -11.417 -1.032 -7.040 1.00 0.00 C ATOM 0 HA PRO A 20 -14.523 -0.796 -6.883 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.827 -2.146 -4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.909 -2.903 -5.899 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.253 -3.011 -6.237 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.330 -2.883 -7.613 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.545 -0.812 -6.424 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.093 -0.983 -8.080 1.00 0.00 H new ATOM 264 N LEU A 21 -13.310 0.470 -4.130 1.00 0.00 N ATOM 265 CA LEU A 21 -13.690 1.196 -2.924 1.00 0.00 C ATOM 266 C LEU A 21 -13.918 2.674 -3.227 1.00 0.00 C ATOM 267 O LEU A 21 -14.776 3.315 -2.621 1.00 0.00 O ATOM 268 CB LEU A 21 -12.610 1.045 -1.851 1.00 0.00 C ATOM 269 CG LEU A 21 -12.024 -0.356 -1.682 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.601 -0.281 -1.150 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.897 -1.191 -0.755 1.00 0.00 C ATOM 0 H LEU A 21 -12.303 0.377 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.623 0.771 -2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.796 1.732 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.029 1.360 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.999 -0.838 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.201 -1.289 -1.037 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.980 0.279 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.600 0.221 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.465 -2.186 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.953 -0.711 0.222 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.899 -1.275 -1.176 1.00 0.00 H new ATOM 283 N GLU A 22 -13.147 3.205 -4.170 1.00 0.00 N ATOM 284 CA GLU A 22 -13.267 4.606 -4.554 1.00 0.00 C ATOM 285 C GLU A 22 -14.677 4.915 -5.051 1.00 0.00 C ATOM 286 O GLU A 22 -15.281 5.912 -4.655 1.00 0.00 O ATOM 287 CB GLU A 22 -12.245 4.950 -5.640 1.00 0.00 C ATOM 288 CG GLU A 22 -10.817 5.037 -5.127 1.00 0.00 C ATOM 289 CD GLU A 22 -9.964 5.994 -5.936 1.00 0.00 C ATOM 290 OE1 GLU A 22 -10.280 6.212 -7.125 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.981 6.526 -5.380 1.00 0.00 O ATOM 0 H GLU A 22 -12.433 2.687 -4.682 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.069 5.216 -3.673 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.295 4.196 -6.426 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.517 5.902 -6.095 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.828 5.358 -4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.365 4.045 -5.150 1.00 0.00 H new ATOM 298 N ARG A 23 -15.194 4.054 -5.920 1.00 0.00 N ATOM 299 CA ARG A 23 -16.531 4.235 -6.473 1.00 0.00 C ATOM 300 C ARG A 23 -17.592 4.093 -5.386 1.00 0.00 C ATOM 301 O ARG A 23 -18.367 5.016 -5.135 1.00 0.00 O ATOM 302 CB ARG A 23 -16.787 3.218 -7.586 1.00 0.00 C ATOM 303 CG ARG A 23 -16.300 3.676 -8.952 1.00 0.00 C ATOM 304 CD ARG A 23 -16.873 2.813 -10.065 1.00 0.00 C ATOM 305 NE ARG A 23 -18.305 3.032 -10.245 1.00 0.00 N ATOM 306 CZ ARG A 23 -18.950 2.782 -11.379 1.00 0.00 C ATOM 307 NH1 ARG A 23 -18.294 2.306 -12.428 1.00 0.00 N ATOM 308 NH2 ARG A 23 -20.255 3.008 -11.466 1.00 0.00 N ATOM 0 H ARG A 23 -14.707 3.223 -6.257 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.593 5.241 -6.888 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.295 2.280 -7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.856 3.013 -7.641 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -16.586 4.716 -9.112 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -15.211 3.637 -8.983 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -16.353 3.032 -10.998 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.693 1.762 -9.838 1.00 0.00 H new ATOM 0 HE ARG A 23 -18.840 3.397 -9.457 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.291 2.131 -12.366 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.792 2.115 -13.297 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -20.764 3.374 -10.661 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -20.749 2.816 -12.337 1.00 0.00 H new ATOM 322 N TYR A 24 -17.622 2.930 -4.743 1.00 0.00 N ATOM 323 CA TYR A 24 -18.589 2.665 -3.685 1.00 0.00 C ATOM 324 C TYR A 24 -18.621 3.810 -2.677 1.00 0.00 C ATOM 325 O TYR A 24 -19.668 4.125 -2.112 1.00 0.00 O ATOM 326 CB TYR A 24 -18.252 1.354 -2.973 1.00 0.00 C ATOM 327 CG TYR A 24 -19.368 0.838 -2.093 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.463 0.181 -2.640 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.327 1.007 -0.715 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.486 -0.291 -1.840 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.345 0.537 0.093 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.422 -0.110 -0.474 1.00 0.00 C ATOM 333 OH TYR A 24 -22.438 -0.581 0.326 1.00 0.00 O ATOM 0 H TYR A 24 -16.987 2.156 -4.937 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.575 2.579 -4.142 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -18.010 0.597 -3.719 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.359 1.500 -2.365 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.516 0.037 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.485 1.514 -0.267 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.331 -0.799 -2.282 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.297 0.676 1.163 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.061 -0.941 1.156 1.00 0.00 H new ATOM 343 N TRP A 25 -17.467 4.430 -2.459 1.00 0.00 N ATOM 344 CA TRP A 25 -17.362 5.541 -1.520 1.00 0.00 C ATOM 345 C TRP A 25 -17.946 6.816 -2.119 1.00 0.00 C ATOM 346 O TRP A 25 -18.760 7.492 -1.490 1.00 0.00 O ATOM 347 CB TRP A 25 -15.901 5.769 -1.129 1.00 0.00 C ATOM 348 CG TRP A 25 -15.713 6.902 -0.166 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.220 8.143 -0.447 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.015 6.895 1.234 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.196 8.909 0.694 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.680 8.167 1.738 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.538 5.939 2.109 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.850 8.504 3.078 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.705 6.276 3.439 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.364 7.550 3.914 1.00 0.00 C ATOM 0 H TRP A 25 -16.591 4.182 -2.919 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.934 5.286 -0.628 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.504 4.856 -0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.318 5.966 -2.029 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.896 8.475 -1.423 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.870 9.874 0.753 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.807 4.955 1.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.585 9.485 3.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.106 5.544 4.125 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.509 7.783 4.958 1.00 0.00 H new ATOM 367 N ALA A 26 -17.524 7.140 -3.337 1.00 0.00 N ATOM 368 CA ALA A 26 -18.008 8.334 -4.020 1.00 0.00 C ATOM 369 C ALA A 26 -19.481 8.195 -4.390 1.00 0.00 C ATOM 370 O ALA A 26 -20.159 9.187 -4.656 1.00 0.00 O ATOM 371 CB ALA A 26 -17.173 8.604 -5.263 1.00 0.00 C ATOM 0 H ALA A 26 -16.849 6.593 -3.871 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.910 9.179 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.545 9.498 -5.764 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.132 8.755 -4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.243 7.753 -5.940 1.00 0.00 H new ATOM 377 N ALA A 27 -19.969 6.959 -4.404 1.00 0.00 N ATOM 378 CA ALA A 27 -21.362 6.692 -4.740 1.00 0.00 C ATOM 379 C ALA A 27 -22.217 6.574 -3.483 1.00 0.00 C ATOM 380 O ALA A 27 -23.228 7.263 -3.340 1.00 0.00 O ATOM 381 CB ALA A 27 -21.471 5.426 -5.575 1.00 0.00 C ATOM 0 H ALA A 27 -19.420 6.127 -4.187 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.736 7.532 -5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.517 5.239 -5.818 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.900 5.547 -6.496 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.074 4.582 -5.010 1.00 0.00 H new ATOM 387 N HIS A 28 -21.806 5.695 -2.573 1.00 0.00 N ATOM 388 CA HIS A 28 -22.534 5.487 -1.328 1.00 0.00 C ATOM 389 C HIS A 28 -21.972 6.367 -0.215 1.00 0.00 C ATOM 390 O HIS A 28 -22.722 7.015 0.514 1.00 0.00 O ATOM 391 CB HIS A 28 -22.468 4.016 -0.914 1.00 0.00 C ATOM 392 CG HIS A 28 -22.799 3.066 -2.024 1.00 0.00 C ATOM 393 ND1 HIS A 28 -23.856 2.182 -1.968 1.00 0.00 N ATOM 394 CD2 HIS A 28 -22.205 2.866 -3.223 1.00 0.00 C ATOM 395 CE1 HIS A 28 -23.897 1.478 -3.085 1.00 0.00 C ATOM 396 NE2 HIS A 28 -22.906 1.873 -3.864 1.00 0.00 N ATOM 0 H HIS A 28 -20.973 5.116 -2.676 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.575 5.764 -1.494 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.466 3.796 -0.545 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.157 3.849 -0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -21.341 3.389 -3.605 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -24.618 0.710 -3.321 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -22.695 1.501 -4.790 1.00 0.00 H new ATOM 405 N GLN A 29 -20.649 6.382 -0.092 1.00 0.00 N ATOM 406 CA GLN A 29 -19.988 7.181 0.933 1.00 0.00 C ATOM 407 C GLN A 29 -20.182 6.564 2.314 1.00 0.00 C ATOM 408 O GLN A 29 -20.161 7.266 3.325 1.00 0.00 O ATOM 409 CB GLN A 29 -20.526 8.613 0.920 1.00 0.00 C ATOM 410 CG GLN A 29 -19.538 9.640 1.448 1.00 0.00 C ATOM 411 CD GLN A 29 -18.634 10.191 0.362 1.00 0.00 C ATOM 412 OE1 GLN A 29 -18.830 11.308 -0.116 1.00 0.00 O ATOM 413 NE2 GLN A 29 -17.636 9.409 -0.031 1.00 0.00 N ATOM 0 H GLN A 29 -20.014 5.851 -0.688 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.921 7.200 0.711 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.803 8.879 -0.100 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.436 8.656 1.519 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -20.085 10.461 1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.927 9.184 2.227 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -17.511 8.490 0.393 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.994 9.727 -0.757 1.00 0.00 H new ATOM 422 N GLN A 30 -20.370 5.249 2.347 1.00 0.00 N ATOM 423 CA GLN A 30 -20.569 4.538 3.605 1.00 0.00 C ATOM 424 C GLN A 30 -20.051 3.107 3.510 1.00 0.00 C ATOM 425 O GLN A 30 -20.035 2.512 2.432 1.00 0.00 O ATOM 426 CB GLN A 30 -22.051 4.533 3.983 1.00 0.00 C ATOM 427 CG GLN A 30 -22.713 5.897 3.871 1.00 0.00 C ATOM 428 CD GLN A 30 -24.106 5.920 4.469 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.285 6.256 5.641 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.101 5.565 3.667 1.00 0.00 N ATOM 0 H GLN A 30 -20.389 4.655 1.518 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.005 5.058 4.380 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.579 3.829 3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.155 4.171 5.006 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.094 6.640 4.374 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.767 6.185 2.821 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.907 5.294 2.703 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.060 5.563 4.014 1.00 0.00 H new ATOM 439 N LEU A 31 -19.626 2.561 4.643 1.00 0.00 N ATOM 440 CA LEU A 31 -19.106 1.198 4.688 1.00 0.00 C ATOM 441 C LEU A 31 -20.073 0.271 5.417 1.00 0.00 C ATOM 442 O LEU A 31 -20.758 0.682 6.353 1.00 0.00 O ATOM 443 CB LEU A 31 -17.741 1.175 5.378 1.00 0.00 C ATOM 444 CG LEU A 31 -17.069 -0.195 5.488 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.582 -0.661 4.125 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.915 -0.143 6.480 1.00 0.00 C ATOM 0 H LEU A 31 -19.631 3.040 5.543 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.994 0.843 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.071 1.844 4.837 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.857 1.583 6.382 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.804 -0.912 5.853 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.107 -1.637 4.223 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.428 -0.736 3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.861 0.056 3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.448 -1.126 6.546 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.179 0.587 6.144 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.291 0.147 7.461 1.00 0.00 H new ATOM 458 N ARG A 32 -20.122 -0.985 4.982 1.00 0.00 N ATOM 459 CA ARG A 32 -21.003 -1.971 5.594 1.00 0.00 C ATOM 460 C ARG A 32 -20.296 -3.315 5.742 1.00 0.00 C ATOM 461 O ARG A 32 -19.680 -3.810 4.798 1.00 0.00 O ATOM 462 CB ARG A 32 -22.272 -2.141 4.757 1.00 0.00 C ATOM 463 CG ARG A 32 -23.000 -0.835 4.483 1.00 0.00 C ATOM 464 CD ARG A 32 -24.427 -1.080 4.018 1.00 0.00 C ATOM 465 NE ARG A 32 -25.318 0.019 4.381 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.562 0.137 3.930 1.00 0.00 C ATOM 467 NH1 ARG A 32 -27.060 -0.772 3.104 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.310 1.166 4.306 1.00 0.00 N ATOM 0 H ARG A 32 -19.562 -1.342 4.208 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.275 -1.611 6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.011 -2.608 3.807 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.948 -2.823 5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.010 -0.226 5.387 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.461 -0.269 3.724 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.438 -1.213 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.797 -2.007 4.457 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.966 0.735 5.016 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.488 -1.565 2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -28.015 -0.679 2.759 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.930 1.867 4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.265 1.256 3.959 1.00 0.00 H new ATOM 482 N GLU A 33 -20.388 -3.900 6.932 1.00 0.00 N ATOM 483 CA GLU A 33 -19.755 -5.185 7.203 1.00 0.00 C ATOM 484 C GLU A 33 -20.025 -6.173 6.072 1.00 0.00 C ATOM 485 O GLU A 33 -19.256 -7.110 5.854 1.00 0.00 O ATOM 486 CB GLU A 33 -20.263 -5.760 8.528 1.00 0.00 C ATOM 487 CG GLU A 33 -19.566 -5.183 9.749 1.00 0.00 C ATOM 488 CD GLU A 33 -18.327 -5.966 10.138 1.00 0.00 C ATOM 489 OE1 GLU A 33 -17.717 -6.591 9.246 1.00 0.00 O ATOM 490 OE2 GLU A 33 -17.970 -5.956 11.334 1.00 0.00 O ATOM 0 H GLU A 33 -20.895 -3.504 7.724 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.679 -5.023 7.273 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.334 -5.573 8.609 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.128 -6.842 8.520 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.289 -4.148 9.549 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.262 -5.171 10.588 1.00 0.00 H new ATOM 497 N THR A 34 -21.121 -5.957 5.353 1.00 0.00 N ATOM 498 CA THR A 34 -21.494 -6.828 4.245 1.00 0.00 C ATOM 499 C THR A 34 -20.673 -6.514 3.000 1.00 0.00 C ATOM 500 O THR A 34 -20.295 -7.415 2.250 1.00 0.00 O ATOM 501 CB THR A 34 -22.990 -6.696 3.906 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.783 -7.225 4.975 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.319 -7.428 2.613 1.00 0.00 C ATOM 0 H THR A 34 -21.767 -5.185 5.518 1.00 0.00 H new ATOM 0 HA THR A 34 -21.290 -7.850 4.564 1.00 0.00 H new ATOM 0 HB THR A 34 -23.218 -5.638 3.774 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.733 -7.136 4.753 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.381 -7.321 2.394 1.00 0.00 H new ATOM 0 HG22 THR A 34 -22.736 -7.004 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.076 -8.485 2.721 1.00 0.00 H new ATOM 511 N ASP A 35 -20.399 -5.232 2.784 1.00 0.00 N ATOM 512 CA ASP A 35 -19.621 -4.800 1.630 1.00 0.00 C ATOM 513 C ASP A 35 -18.127 -4.835 1.937 1.00 0.00 C ATOM 514 O ASP A 35 -17.295 -4.712 1.038 1.00 0.00 O ATOM 515 CB ASP A 35 -20.034 -3.388 1.208 1.00 0.00 C ATOM 516 CG ASP A 35 -19.717 -2.352 2.268 1.00 0.00 C ATOM 517 OD1 ASP A 35 -18.679 -2.495 2.946 1.00 0.00 O ATOM 518 OD2 ASP A 35 -20.509 -1.397 2.420 1.00 0.00 O ATOM 0 H ASP A 35 -20.705 -4.474 3.394 1.00 0.00 H new ATOM 0 HA ASP A 35 -19.822 -5.489 0.810 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -19.523 -3.124 0.282 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -21.103 -3.373 0.997 1.00 0.00 H new ATOM 523 N ILE A 36 -17.795 -5.001 3.213 1.00 0.00 N ATOM 524 CA ILE A 36 -16.402 -5.052 3.639 1.00 0.00 C ATOM 525 C ILE A 36 -15.657 -6.189 2.949 1.00 0.00 C ATOM 526 O ILE A 36 -14.663 -5.981 2.252 1.00 0.00 O ATOM 527 CB ILE A 36 -16.284 -5.229 5.164 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.219 -3.865 5.855 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.060 -6.063 5.509 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.201 -3.952 7.364 1.00 0.00 C ATOM 0 H ILE A 36 -18.472 -5.102 3.970 1.00 0.00 H new ATOM 0 HA ILE A 36 -15.952 -4.100 3.356 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.169 -5.755 5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.325 -3.339 5.519 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.076 -3.268 5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -14.991 -6.178 6.591 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.146 -7.045 5.044 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.164 -5.564 5.140 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.154 -2.948 7.786 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.107 -4.450 7.711 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.329 -4.521 7.685 1.00 0.00 H new ATOM 542 N PRO A 37 -16.148 -7.423 3.142 1.00 0.00 N ATOM 543 CA PRO A 37 -15.546 -8.617 2.543 1.00 0.00 C ATOM 544 C PRO A 37 -15.742 -8.671 1.032 1.00 0.00 C ATOM 545 O PRO A 37 -14.850 -9.095 0.298 1.00 0.00 O ATOM 546 CB PRO A 37 -16.295 -9.768 3.221 1.00 0.00 C ATOM 547 CG PRO A 37 -17.605 -9.184 3.622 1.00 0.00 C ATOM 548 CD PRO A 37 -17.330 -7.744 3.958 1.00 0.00 C ATOM 0 HA PRO A 37 -14.466 -8.646 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.428 -10.609 2.540 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.747 -10.142 4.086 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.332 -9.264 2.814 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.022 -9.712 4.479 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.176 -7.104 3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.132 -7.610 5.022 1.00 0.00 H new ATOM 556 N GLN A 38 -16.912 -8.238 0.576 1.00 0.00 N ATOM 557 CA GLN A 38 -17.224 -8.237 -0.849 1.00 0.00 C ATOM 558 C GLN A 38 -16.294 -7.296 -1.609 1.00 0.00 C ATOM 559 O GLN A 38 -15.781 -7.640 -2.674 1.00 0.00 O ATOM 560 CB GLN A 38 -18.679 -7.825 -1.074 1.00 0.00 C ATOM 561 CG GLN A 38 -19.078 -7.774 -2.540 1.00 0.00 C ATOM 562 CD GLN A 38 -20.344 -6.975 -2.773 1.00 0.00 C ATOM 563 OE1 GLN A 38 -21.343 -7.155 -2.076 1.00 0.00 O ATOM 564 NE2 GLN A 38 -20.310 -6.084 -3.758 1.00 0.00 N ATOM 0 H GLN A 38 -17.660 -7.883 1.172 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.077 -9.249 -1.228 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.331 -8.526 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.843 -6.844 -0.627 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -18.265 -7.336 -3.119 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -19.221 -8.790 -2.909 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -19.461 -5.967 -4.311 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -21.133 -5.517 -3.961 1.00 0.00 H new ATOM 573 N LEU A 39 -16.081 -6.108 -1.054 1.00 0.00 N ATOM 574 CA LEU A 39 -15.212 -5.117 -1.680 1.00 0.00 C ATOM 575 C LEU A 39 -13.749 -5.534 -1.578 1.00 0.00 C ATOM 576 O LEU A 39 -13.000 -5.451 -2.552 1.00 0.00 O ATOM 577 CB LEU A 39 -15.411 -3.749 -1.024 1.00 0.00 C ATOM 578 CG LEU A 39 -16.713 -3.023 -1.367 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.971 -1.897 -0.378 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.664 -2.485 -2.790 1.00 0.00 C ATOM 0 H LEU A 39 -16.497 -5.808 -0.173 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.479 -5.050 -2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.364 -3.877 0.057 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.576 -3.108 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.535 -3.736 -1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.901 -1.391 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.049 -2.308 0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.148 -1.184 -0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.598 -1.972 -3.017 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.833 -1.786 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.526 -3.312 -3.487 1.00 0.00 H new ATOM 592 N SER A 40 -13.347 -5.985 -0.394 1.00 0.00 N ATOM 593 CA SER A 40 -11.973 -6.414 -0.165 1.00 0.00 C ATOM 594 C SER A 40 -11.530 -7.413 -1.230 1.00 0.00 C ATOM 595 O SER A 40 -10.391 -7.377 -1.695 1.00 0.00 O ATOM 596 CB SER A 40 -11.835 -7.040 1.224 1.00 0.00 C ATOM 597 OG SER A 40 -10.480 -7.081 1.634 1.00 0.00 O ATOM 0 H SER A 40 -13.954 -6.063 0.422 1.00 0.00 H new ATOM 0 HA SER A 40 -11.331 -5.535 -0.225 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.419 -6.466 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.245 -8.050 1.213 1.00 0.00 H new ATOM 0 HG SER A 40 -10.020 -7.811 1.170 1.00 0.00 H new ATOM 603 N GLN A 41 -12.441 -8.304 -1.612 1.00 0.00 N ATOM 604 CA GLN A 41 -12.145 -9.312 -2.622 1.00 0.00 C ATOM 605 C GLN A 41 -11.944 -8.671 -3.991 1.00 0.00 C ATOM 606 O GLN A 41 -11.186 -9.177 -4.818 1.00 0.00 O ATOM 607 CB GLN A 41 -13.275 -10.342 -2.690 1.00 0.00 C ATOM 608 CG GLN A 41 -13.183 -11.418 -1.620 1.00 0.00 C ATOM 609 CD GLN A 41 -12.094 -12.433 -1.904 1.00 0.00 C ATOM 610 OE1 GLN A 41 -10.953 -12.275 -1.469 1.00 0.00 O ATOM 611 NE2 GLN A 41 -12.440 -13.483 -2.640 1.00 0.00 N ATOM 0 H GLN A 41 -13.389 -8.347 -1.237 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.220 -9.814 -2.337 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.231 -9.827 -2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.265 -10.816 -3.672 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.994 -10.949 -0.654 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.141 -11.931 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.397 -13.574 -2.980 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -11.748 -14.198 -2.865 1.00 0.00 H new ATOM 620 N ALA A 42 -12.626 -7.555 -4.221 1.00 0.00 N ATOM 621 CA ALA A 42 -12.520 -6.842 -5.489 1.00 0.00 C ATOM 622 C ALA A 42 -11.198 -6.088 -5.587 1.00 0.00 C ATOM 623 O ALA A 42 -10.547 -6.091 -6.630 1.00 0.00 O ATOM 624 CB ALA A 42 -13.690 -5.885 -5.656 1.00 0.00 C ATOM 0 H ALA A 42 -13.258 -7.124 -3.546 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.549 -7.577 -6.294 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.598 -5.360 -6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.624 -6.446 -5.641 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.688 -5.162 -4.840 1.00 0.00 H new ATOM 630 N SER A 43 -10.810 -5.442 -4.491 1.00 0.00 N ATOM 631 CA SER A 43 -9.568 -4.679 -4.455 1.00 0.00 C ATOM 632 C SER A 43 -8.376 -5.592 -4.178 1.00 0.00 C ATOM 633 O SER A 43 -7.235 -5.137 -4.104 1.00 0.00 O ATOM 634 CB SER A 43 -9.646 -3.587 -3.387 1.00 0.00 C ATOM 635 OG SER A 43 -9.823 -4.147 -2.097 1.00 0.00 O ATOM 0 H SER A 43 -11.337 -5.432 -3.618 1.00 0.00 H new ATOM 0 HA SER A 43 -9.429 -4.214 -5.431 1.00 0.00 H new ATOM 0 HB2 SER A 43 -8.734 -2.990 -3.406 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.473 -2.913 -3.611 1.00 0.00 H new ATOM 0 HG SER A 43 -10.569 -3.699 -1.646 1.00 0.00 H new ATOM 641 N ARG A 44 -8.652 -6.884 -4.026 1.00 0.00 N ATOM 642 CA ARG A 44 -7.605 -7.861 -3.756 1.00 0.00 C ATOM 643 C ARG A 44 -6.890 -7.545 -2.446 1.00 0.00 C ATOM 644 O ARG A 44 -5.692 -7.795 -2.304 1.00 0.00 O ATOM 645 CB ARG A 44 -6.598 -7.891 -4.906 1.00 0.00 C ATOM 646 CG ARG A 44 -7.080 -8.669 -6.120 1.00 0.00 C ATOM 647 CD ARG A 44 -7.923 -7.800 -7.040 1.00 0.00 C ATOM 648 NE ARG A 44 -8.416 -8.544 -8.195 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.695 -8.764 -9.290 1.00 0.00 C ATOM 650 NH1 ARG A 44 -6.457 -8.299 -9.376 1.00 0.00 N ATOM 651 NH2 ARG A 44 -8.214 -9.450 -10.300 1.00 0.00 N ATOM 0 H ARG A 44 -9.591 -7.277 -4.085 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.072 -8.842 -3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.373 -6.868 -5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.666 -8.331 -4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.222 -9.057 -6.669 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.665 -9.529 -5.794 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.767 -7.395 -6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.330 -6.952 -7.381 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.365 -8.915 -8.160 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.056 -7.771 -8.601 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.906 -8.469 -10.217 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.167 -9.809 -10.237 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.660 -9.618 -11.140 1.00 0.00 H new ATOM 665 N LEU A 45 -7.631 -6.992 -1.492 1.00 0.00 N ATOM 666 CA LEU A 45 -7.067 -6.641 -0.193 1.00 0.00 C ATOM 667 C LEU A 45 -7.635 -7.534 0.906 1.00 0.00 C ATOM 668 O LEU A 45 -8.422 -8.441 0.638 1.00 0.00 O ATOM 669 CB LEU A 45 -7.354 -5.173 0.128 1.00 0.00 C ATOM 670 CG LEU A 45 -6.933 -4.158 -0.936 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.646 -2.833 -0.721 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.424 -3.964 -0.919 1.00 0.00 C ATOM 0 H LEU A 45 -8.623 -6.777 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.989 -6.793 -0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.424 -5.063 0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.851 -4.921 1.061 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.218 -4.545 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.334 -2.123 -1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.723 -2.985 -0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.393 -2.439 0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.142 -3.239 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.115 -3.599 0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.933 -4.915 -1.123 1.00 0.00 H new ATOM 684 N SER A 46 -7.230 -7.268 2.144 1.00 0.00 N ATOM 685 CA SER A 46 -7.697 -8.048 3.284 1.00 0.00 C ATOM 686 C SER A 46 -8.886 -7.370 3.957 1.00 0.00 C ATOM 687 O SER A 46 -9.118 -6.173 3.778 1.00 0.00 O ATOM 688 CB SER A 46 -6.566 -8.239 4.296 1.00 0.00 C ATOM 689 OG SER A 46 -6.569 -7.205 5.266 1.00 0.00 O ATOM 0 H SER A 46 -6.580 -6.519 2.383 1.00 0.00 H new ATOM 0 HA SER A 46 -8.017 -9.023 2.918 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.675 -9.205 4.789 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.608 -8.252 3.777 1.00 0.00 H new ATOM 0 HG SER A 46 -5.838 -7.351 5.902 1.00 0.00 H new ATOM 695 N THR A 47 -9.640 -8.143 4.733 1.00 0.00 N ATOM 696 CA THR A 47 -10.807 -7.618 5.432 1.00 0.00 C ATOM 697 C THR A 47 -10.450 -6.381 6.246 1.00 0.00 C ATOM 698 O THR A 47 -11.283 -5.497 6.445 1.00 0.00 O ATOM 699 CB THR A 47 -11.421 -8.675 6.369 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.339 -9.972 5.766 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.875 -8.346 6.677 1.00 0.00 C ATOM 0 H THR A 47 -9.463 -9.135 4.893 1.00 0.00 H new ATOM 0 HA THR A 47 -11.538 -7.349 4.670 1.00 0.00 H new ATOM 0 HB THR A 47 -10.858 -8.672 7.302 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.730 -10.638 6.369 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.287 -9.106 7.340 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.933 -7.371 7.162 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.447 -8.324 5.750 1.00 0.00 H new ATOM 709 N GLN A 48 -9.206 -6.323 6.713 1.00 0.00 N ATOM 710 CA GLN A 48 -8.740 -5.191 7.505 1.00 0.00 C ATOM 711 C GLN A 48 -8.361 -4.018 6.608 1.00 0.00 C ATOM 712 O GLN A 48 -8.673 -2.867 6.911 1.00 0.00 O ATOM 713 CB GLN A 48 -7.542 -5.602 8.364 1.00 0.00 C ATOM 714 CG GLN A 48 -6.997 -4.475 9.225 1.00 0.00 C ATOM 715 CD GLN A 48 -7.723 -4.349 10.550 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.331 -4.958 11.546 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.788 -3.556 10.569 1.00 0.00 N ATOM 0 H GLN A 48 -8.504 -7.046 6.556 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.554 -4.876 8.157 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.835 -6.431 9.008 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.748 -5.968 7.714 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.937 -4.645 9.411 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.078 -3.535 8.680 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -9.077 -3.070 9.720 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.317 -3.432 11.433 1.00 0.00 H new ATOM 726 N GLN A 49 -7.685 -4.318 5.504 1.00 0.00 N ATOM 727 CA GLN A 49 -7.262 -3.287 4.563 1.00 0.00 C ATOM 728 C GLN A 49 -8.419 -2.355 4.221 1.00 0.00 C ATOM 729 O GLN A 49 -8.312 -1.137 4.366 1.00 0.00 O ATOM 730 CB GLN A 49 -6.711 -3.926 3.288 1.00 0.00 C ATOM 731 CG GLN A 49 -5.298 -4.466 3.438 1.00 0.00 C ATOM 732 CD GLN A 49 -4.240 -3.437 3.093 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.831 -2.642 3.940 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.790 -3.447 1.844 1.00 0.00 N ATOM 0 H GLN A 49 -7.418 -5.266 5.239 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.475 -2.700 5.035 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.371 -4.739 2.985 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.725 -3.188 2.486 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.149 -4.804 4.463 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.176 -5.337 2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.157 -4.124 1.175 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.077 -2.778 1.553 1.00 0.00 H new ATOM 743 N VAL A 50 -9.525 -2.935 3.766 1.00 0.00 N ATOM 744 CA VAL A 50 -10.703 -2.156 3.403 1.00 0.00 C ATOM 745 C VAL A 50 -11.211 -1.344 4.589 1.00 0.00 C ATOM 746 O VAL A 50 -11.609 -0.187 4.439 1.00 0.00 O ATOM 747 CB VAL A 50 -11.838 -3.060 2.890 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.122 -2.263 2.719 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.438 -3.728 1.583 1.00 0.00 C ATOM 0 H VAL A 50 -9.630 -3.942 3.640 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.400 -1.478 2.605 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.019 -3.840 3.630 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.912 -2.920 2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.416 -1.837 3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.959 -1.460 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.252 -4.363 1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.228 -2.965 0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.547 -4.335 1.743 1.00 0.00 H new ATOM 759 N LEU A 51 -11.195 -1.956 5.768 1.00 0.00 N ATOM 760 CA LEU A 51 -11.654 -1.290 6.982 1.00 0.00 C ATOM 761 C LEU A 51 -10.871 -0.004 7.227 1.00 0.00 C ATOM 762 O LEU A 51 -11.440 1.018 7.610 1.00 0.00 O ATOM 763 CB LEU A 51 -11.513 -2.224 8.184 1.00 0.00 C ATOM 764 CG LEU A 51 -12.699 -3.150 8.459 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.268 -4.332 9.312 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.827 -2.384 9.136 1.00 0.00 C ATOM 0 H LEU A 51 -10.869 -2.912 5.909 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.705 -1.034 6.851 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.624 -2.838 8.039 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.339 -1.616 9.072 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.066 -3.532 7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.125 -4.979 9.497 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.494 -4.895 8.790 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.875 -3.971 10.262 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.663 -3.058 9.324 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.472 -1.973 10.081 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.155 -1.571 8.488 1.00 0.00 H new ATOM 778 N ASP A 52 -9.563 -0.063 7.003 1.00 0.00 N ATOM 779 CA ASP A 52 -8.701 1.097 7.196 1.00 0.00 C ATOM 780 C ASP A 52 -8.905 2.118 6.082 1.00 0.00 C ATOM 781 O ASP A 52 -8.759 3.322 6.294 1.00 0.00 O ATOM 782 CB ASP A 52 -7.234 0.666 7.248 1.00 0.00 C ATOM 783 CG ASP A 52 -6.392 1.580 8.116 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.094 2.710 7.676 1.00 0.00 O ATOM 785 OD2 ASP A 52 -6.033 1.166 9.239 1.00 0.00 O ATOM 0 H ASP A 52 -9.076 -0.902 6.688 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.969 1.563 8.144 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.171 -0.353 7.630 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.826 0.653 6.237 1.00 0.00 H new ATOM 790 N TRP A 53 -9.244 1.630 4.894 1.00 0.00 N ATOM 791 CA TRP A 53 -9.468 2.500 3.746 1.00 0.00 C ATOM 792 C TRP A 53 -10.631 3.452 4.001 1.00 0.00 C ATOM 793 O TRP A 53 -10.493 4.667 3.866 1.00 0.00 O ATOM 794 CB TRP A 53 -9.741 1.666 2.493 1.00 0.00 C ATOM 795 CG TRP A 53 -9.352 2.358 1.221 1.00 0.00 C ATOM 796 CD1 TRP A 53 -8.141 2.297 0.593 1.00 0.00 C ATOM 797 CD2 TRP A 53 -10.177 3.216 0.426 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.163 3.065 -0.546 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.401 3.640 -0.672 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.495 3.666 0.532 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.902 4.491 -1.651 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.991 4.512 -0.443 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.196 4.916 -1.523 1.00 0.00 C ATOM 0 H TRP A 53 -9.370 0.636 4.701 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.566 3.092 3.591 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -9.197 0.724 2.567 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.802 1.419 2.454 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.291 1.729 0.941 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.384 3.188 -1.193 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -12.116 3.359 1.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.291 4.806 -2.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -13.008 4.867 -0.370 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.613 5.576 -2.269 1.00 0.00 H new ATOM 814 N PHE A 54 -11.778 2.891 4.372 1.00 0.00 N ATOM 815 CA PHE A 54 -12.966 3.690 4.647 1.00 0.00 C ATOM 816 C PHE A 54 -12.770 4.545 5.896 1.00 0.00 C ATOM 817 O PHE A 54 -13.138 5.719 5.922 1.00 0.00 O ATOM 818 CB PHE A 54 -14.186 2.785 4.821 1.00 0.00 C ATOM 819 CG PHE A 54 -14.767 2.305 3.521 1.00 0.00 C ATOM 820 CD1 PHE A 54 -14.189 1.249 2.837 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.892 2.910 2.985 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.721 0.805 1.641 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.428 2.471 1.789 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.842 1.418 1.116 1.00 0.00 C ATOM 0 H PHE A 54 -11.909 1.886 4.489 1.00 0.00 H new ATOM 0 HA PHE A 54 -13.132 4.352 3.797 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.905 1.922 5.425 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.953 3.326 5.375 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -13.312 0.767 3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.355 3.734 3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -14.261 -0.020 1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.305 2.952 1.381 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.259 1.074 0.181 1.00 0.00 H new ATOM 834 N ASP A 55 -12.189 3.946 6.930 1.00 0.00 N ATOM 835 CA ASP A 55 -11.943 4.650 8.183 1.00 0.00 C ATOM 836 C ASP A 55 -10.990 5.823 7.969 1.00 0.00 C ATOM 837 O ASP A 55 -11.141 6.878 8.585 1.00 0.00 O ATOM 838 CB ASP A 55 -11.366 3.692 9.226 1.00 0.00 C ATOM 839 CG ASP A 55 -11.590 4.179 10.644 1.00 0.00 C ATOM 840 OD1 ASP A 55 -11.209 5.331 10.945 1.00 0.00 O ATOM 841 OD2 ASP A 55 -12.147 3.410 11.454 1.00 0.00 O ATOM 0 H ASP A 55 -11.880 2.974 6.925 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.894 5.039 8.546 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.823 2.710 9.106 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.297 3.570 9.051 1.00 0.00 H new ATOM 846 N SER A 56 -10.011 5.630 7.092 1.00 0.00 N ATOM 847 CA SER A 56 -9.031 6.670 6.801 1.00 0.00 C ATOM 848 C SER A 56 -9.658 7.793 5.981 1.00 0.00 C ATOM 849 O SER A 56 -9.266 8.955 6.097 1.00 0.00 O ATOM 850 CB SER A 56 -7.838 6.079 6.048 1.00 0.00 C ATOM 851 OG SER A 56 -6.987 7.100 5.557 1.00 0.00 O ATOM 0 H SER A 56 -9.875 4.764 6.571 1.00 0.00 H new ATOM 0 HA SER A 56 -8.685 7.084 7.748 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.276 5.421 6.710 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.194 5.468 5.218 1.00 0.00 H new ATOM 0 HG SER A 56 -6.232 6.696 5.081 1.00 0.00 H new