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 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.973 K(o=-0.97,f=-0.085) USER MOD Single : A 29 GLN : amide:sc= -4.61! C(o=-4.6!,f=-11!) USER MOD Single : A 30 GLN : amide:sc= -0.0452 K(o=-0.045,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 40 SER OG : rot -63:sc= 1.01 USER MOD Single : A 41 GLN : amide:sc= -1.5! K(o=-1.5!,f=-0.83) USER MOD Single : A 43 SER OG : rot -5:sc= 0.0594 USER MOD Single : A 46 SER OG : rot 180:sc= -0.685 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0393 USER MOD Single : A 48 GLN : amide:sc= -0.417 X(o=-0.42,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.784 K(o=-0.78,f=-3.2!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.106 -3.859 -6.180 1.00 0.00 N ATOM 189 CA PRO A 16 -4.510 -4.072 -5.815 1.00 0.00 C ATOM 190 C PRO A 16 -5.449 -3.120 -6.547 1.00 0.00 C ATOM 191 O PRO A 16 -5.007 -2.173 -7.197 1.00 0.00 O ATOM 192 CB PRO A 16 -4.531 -3.794 -4.310 1.00 0.00 C ATOM 193 CG PRO A 16 -3.379 -2.878 -4.078 1.00 0.00 C ATOM 194 CD PRO A 16 -2.326 -3.277 -5.075 1.00 0.00 C ATOM 0 HA PRO A 16 -4.854 -5.071 -6.082 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.471 -3.333 -4.006 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.427 -4.715 -3.736 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.673 -1.838 -4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.006 -2.971 -3.058 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.740 -2.420 -5.405 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.626 -3.999 -4.653 1.00 0.00 H new ATOM 202 N ASP A 17 -6.748 -3.378 -6.435 1.00 0.00 N ATOM 203 CA ASP A 17 -7.752 -2.543 -7.085 1.00 0.00 C ATOM 204 C ASP A 17 -8.453 -1.645 -6.070 1.00 0.00 C ATOM 205 O ASP A 17 -9.310 -2.101 -5.313 1.00 0.00 O ATOM 206 CB ASP A 17 -8.779 -3.413 -7.811 1.00 0.00 C ATOM 207 CG ASP A 17 -8.143 -4.597 -8.510 1.00 0.00 C ATOM 208 OD1 ASP A 17 -6.948 -4.508 -8.861 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.841 -5.615 -8.707 1.00 0.00 O ATOM 0 H ASP A 17 -7.130 -4.158 -5.901 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.245 -1.910 -7.813 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.518 -3.772 -7.095 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.312 -2.806 -8.543 1.00 0.00 H new ATOM 214 N ILE A 18 -8.082 -0.370 -6.059 1.00 0.00 N ATOM 215 CA ILE A 18 -8.676 0.591 -5.136 1.00 0.00 C ATOM 216 C ILE A 18 -9.906 1.251 -5.748 1.00 0.00 C ATOM 217 O ILE A 18 -10.747 1.798 -5.034 1.00 0.00 O ATOM 218 CB ILE A 18 -7.667 1.682 -4.734 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.293 1.064 -4.467 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.162 2.436 -3.508 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.220 0.288 -3.171 1.00 0.00 C ATOM 0 H ILE A 18 -7.373 0.023 -6.678 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.970 0.035 -4.246 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.572 2.389 -5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.035 0.401 -5.293 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.545 1.856 -4.449 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.438 3.204 -3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.121 2.904 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.283 1.741 -2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.217 -0.121 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.446 0.952 -2.336 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.944 -0.526 -3.193 1.00 0.00 H new ATOM 233 N GLN A 19 -10.005 1.195 -7.072 1.00 0.00 N ATOM 234 CA GLN A 19 -11.135 1.788 -7.778 1.00 0.00 C ATOM 235 C GLN A 19 -12.458 1.318 -7.181 1.00 0.00 C ATOM 236 O GLN A 19 -13.375 2.105 -6.945 1.00 0.00 O ATOM 237 CB GLN A 19 -11.078 1.430 -9.265 1.00 0.00 C ATOM 238 CG GLN A 19 -10.356 2.467 -10.112 1.00 0.00 C ATOM 239 CD GLN A 19 -10.539 2.236 -11.599 1.00 0.00 C ATOM 240 OE1 GLN A 19 -9.784 1.489 -12.221 1.00 0.00 O ATOM 241 NE2 GLN A 19 -11.549 2.877 -12.177 1.00 0.00 N ATOM 0 H GLN A 19 -9.318 0.746 -7.677 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.072 2.871 -7.668 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.579 0.468 -9.380 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.094 1.309 -9.641 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.723 3.460 -9.855 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.293 2.449 -9.874 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.150 3.487 -11.623 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.723 2.759 -13.175 1.00 0.00 H new ATOM 250 N PRO A 20 -12.561 0.005 -6.931 1.00 0.00 N ATOM 251 CA PRO A 20 -13.768 -0.599 -6.359 1.00 0.00 C ATOM 252 C PRO A 20 -14.276 0.164 -5.141 1.00 0.00 C ATOM 253 O PRO A 20 -15.471 0.442 -5.024 1.00 0.00 O ATOM 254 CB PRO A 20 -13.306 -2.002 -5.956 1.00 0.00 C ATOM 255 CG PRO A 20 -12.163 -2.300 -6.865 1.00 0.00 C ATOM 256 CD PRO A 20 -11.508 -0.992 -7.188 1.00 0.00 C ATOM 0 HA PRO A 20 -14.599 -0.595 -7.064 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.999 -2.033 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -14.107 -2.732 -6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.456 -2.978 -6.386 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.511 -2.792 -7.773 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.632 -0.819 -6.562 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.171 -0.959 -8.224 1.00 0.00 H new ATOM 264 N LEU A 21 -13.364 0.502 -4.237 1.00 0.00 N ATOM 265 CA LEU A 21 -13.720 1.235 -3.027 1.00 0.00 C ATOM 266 C LEU A 21 -13.906 2.719 -3.325 1.00 0.00 C ATOM 267 O LEU A 21 -14.809 3.361 -2.786 1.00 0.00 O ATOM 268 CB LEU A 21 -12.641 1.050 -1.959 1.00 0.00 C ATOM 269 CG LEU A 21 -12.087 -0.367 -1.803 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.643 -0.326 -1.326 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.946 -1.173 -0.840 1.00 0.00 C ATOM 0 H LEU A 21 -12.372 0.280 -4.319 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.664 0.836 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.812 1.719 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.050 1.367 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.113 -0.856 -2.777 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.266 -1.343 -1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.035 0.213 -2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.592 0.181 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.537 -2.178 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.953 -0.687 0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.965 -1.232 -1.223 1.00 0.00 H new ATOM 283 N GLU A 22 -13.050 3.258 -4.187 1.00 0.00 N ATOM 284 CA GLU A 22 -13.123 4.666 -4.556 1.00 0.00 C ATOM 285 C GLU A 22 -14.520 5.027 -5.053 1.00 0.00 C ATOM 286 O GLU A 22 -15.114 6.009 -4.608 1.00 0.00 O ATOM 287 CB GLU A 22 -12.087 4.987 -5.636 1.00 0.00 C ATOM 288 CG GLU A 22 -10.653 4.949 -5.135 1.00 0.00 C ATOM 289 CD GLU A 22 -9.747 5.903 -5.887 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.346 5.573 -7.022 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.438 6.982 -5.338 1.00 0.00 O ATOM 0 H GLU A 22 -12.298 2.741 -4.643 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.908 5.260 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.196 4.276 -6.455 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.294 5.976 -6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.636 5.198 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.266 3.935 -5.230 1.00 0.00 H new ATOM 298 N ARG A 23 -15.038 4.226 -5.978 1.00 0.00 N ATOM 299 CA ARG A 23 -16.364 4.460 -6.537 1.00 0.00 C ATOM 300 C ARG A 23 -17.444 4.244 -5.482 1.00 0.00 C ATOM 301 O ARG A 23 -18.280 5.117 -5.246 1.00 0.00 O ATOM 302 CB ARG A 23 -16.608 3.536 -7.731 1.00 0.00 C ATOM 303 CG ARG A 23 -15.947 4.010 -9.014 1.00 0.00 C ATOM 304 CD ARG A 23 -16.845 4.966 -9.784 1.00 0.00 C ATOM 305 NE ARG A 23 -18.029 4.297 -10.315 1.00 0.00 N ATOM 306 CZ ARG A 23 -18.762 4.781 -11.311 1.00 0.00 C ATOM 307 NH1 ARG A 23 -18.434 5.933 -11.880 1.00 0.00 N ATOM 308 NH2 ARG A 23 -19.826 4.114 -11.739 1.00 0.00 N ATOM 0 H ARG A 23 -14.559 3.409 -6.356 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.412 5.496 -6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.239 2.539 -7.489 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.682 3.447 -7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.005 4.505 -8.778 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -15.707 3.150 -9.640 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.152 5.781 -9.129 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.282 5.411 -10.604 1.00 0.00 H new ATOM 0 HE ARG A 23 -18.309 3.409 -9.898 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.617 6.449 -11.553 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.998 6.303 -12.645 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -20.082 3.228 -11.303 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -20.388 4.487 -12.504 1.00 0.00 H new ATOM 322 N TYR A 24 -17.422 3.076 -4.851 1.00 0.00 N ATOM 323 CA TYR A 24 -18.402 2.743 -3.823 1.00 0.00 C ATOM 324 C TYR A 24 -18.467 3.834 -2.759 1.00 0.00 C ATOM 325 O TYR A 24 -19.539 4.153 -2.246 1.00 0.00 O ATOM 326 CB TYR A 24 -18.055 1.402 -3.174 1.00 0.00 C ATOM 327 CG TYR A 24 -19.096 0.918 -2.190 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.182 0.163 -2.613 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.993 1.216 -0.836 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.137 -0.280 -1.718 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.942 0.776 0.067 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.012 0.029 -0.379 1.00 0.00 C ATOM 333 OH TYR A 24 -21.960 -0.411 0.517 1.00 0.00 O ATOM 0 H TYR A 24 -16.736 2.343 -5.033 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.379 2.667 -4.299 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.929 0.652 -3.955 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.097 1.493 -2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.282 -0.082 -3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.157 1.802 -0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.976 -0.865 -2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.846 1.016 1.116 1.00 0.00 H new ATOM 0 HH TYR A 24 -21.723 -0.109 1.419 1.00 0.00 H new ATOM 343 N TRP A 25 -17.312 4.403 -2.433 1.00 0.00 N ATOM 344 CA TRP A 25 -17.236 5.460 -1.430 1.00 0.00 C ATOM 345 C TRP A 25 -17.915 6.732 -1.928 1.00 0.00 C ATOM 346 O TRP A 25 -18.803 7.270 -1.268 1.00 0.00 O ATOM 347 CB TRP A 25 -15.777 5.750 -1.076 1.00 0.00 C ATOM 348 CG TRP A 25 -15.610 6.944 -0.184 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.124 8.169 -0.538 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.926 7.023 1.210 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.119 9.006 0.552 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.608 8.327 1.636 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.450 6.119 2.139 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.794 8.746 2.951 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.634 6.537 3.443 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.308 7.841 3.839 1.00 0.00 C ATOM 0 H TRP A 25 -16.415 4.151 -2.848 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.758 5.118 -0.536 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.349 4.876 -0.586 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.212 5.909 -1.994 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.792 8.441 -1.529 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.802 9.976 0.553 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.706 5.113 1.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.541 9.750 3.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.036 5.847 4.170 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.466 8.137 4.865 1.00 0.00 H new ATOM 367 N ALA A 26 -17.491 7.205 -3.095 1.00 0.00 N ATOM 368 CA ALA A 26 -18.061 8.413 -3.681 1.00 0.00 C ATOM 369 C ALA A 26 -19.496 8.176 -4.139 1.00 0.00 C ATOM 370 O ALA A 26 -20.176 9.101 -4.584 1.00 0.00 O ATOM 371 CB ALA A 26 -17.205 8.888 -4.846 1.00 0.00 C ATOM 0 H ALA A 26 -16.756 6.771 -3.653 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.075 9.188 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.642 9.790 -5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.197 9.105 -4.492 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.162 8.109 -5.607 1.00 0.00 H new ATOM 377 N ALA A 27 -19.951 6.933 -4.026 1.00 0.00 N ATOM 378 CA ALA A 27 -21.306 6.576 -4.427 1.00 0.00 C ATOM 379 C ALA A 27 -22.234 6.499 -3.219 1.00 0.00 C ATOM 380 O ALA A 27 -23.248 7.196 -3.157 1.00 0.00 O ATOM 381 CB ALA A 27 -21.304 5.253 -5.179 1.00 0.00 C ATOM 0 H ALA A 27 -19.401 6.156 -3.660 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.679 7.357 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.323 4.999 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.682 5.342 -6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.906 4.469 -4.535 1.00 0.00 H new ATOM 387 N HIS A 28 -21.881 5.648 -2.261 1.00 0.00 N ATOM 388 CA HIS A 28 -22.682 5.479 -1.055 1.00 0.00 C ATOM 389 C HIS A 28 -22.079 6.256 0.111 1.00 0.00 C ATOM 390 O HIS A 28 -22.801 6.807 0.942 1.00 0.00 O ATOM 391 CB HIS A 28 -22.793 3.998 -0.693 1.00 0.00 C ATOM 392 CG HIS A 28 -23.824 3.261 -1.492 1.00 0.00 C ATOM 393 ND1 HIS A 28 -25.050 3.801 -1.819 1.00 0.00 N ATOM 394 CD2 HIS A 28 -23.805 2.021 -2.032 1.00 0.00 C ATOM 395 CE1 HIS A 28 -25.742 2.924 -2.524 1.00 0.00 C ATOM 396 NE2 HIS A 28 -25.008 1.835 -2.668 1.00 0.00 N ATOM 0 H HIS A 28 -21.045 5.065 -2.297 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.679 5.872 -1.254 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.823 3.523 -0.840 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.034 3.909 0.366 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -22.995 1.310 -1.974 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -26.738 3.072 -2.916 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -25.289 0.993 -3.170 1.00 0.00 H new ATOM 405 N GLN A 29 -20.751 6.295 0.166 1.00 0.00 N ATOM 406 CA GLN A 29 -20.051 7.003 1.232 1.00 0.00 C ATOM 407 C GLN A 29 -20.352 6.377 2.589 1.00 0.00 C ATOM 408 O GLN A 29 -20.671 7.079 3.549 1.00 0.00 O ATOM 409 CB GLN A 29 -20.449 8.480 1.237 1.00 0.00 C ATOM 410 CG GLN A 29 -19.592 9.345 0.327 1.00 0.00 C ATOM 411 CD GLN A 29 -20.147 9.438 -1.080 1.00 0.00 C ATOM 412 OE1 GLN A 29 -20.995 8.640 -1.480 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.671 10.417 -1.841 1.00 0.00 N ATOM 0 H GLN A 29 -20.139 5.845 -0.515 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.980 6.924 1.046 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.492 8.568 0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -20.382 8.862 2.256 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.515 10.346 0.750 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.582 8.937 0.289 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.969 11.056 -1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -20.008 10.530 -2.797 1.00 0.00 H new ATOM 422 N GLN A 30 -20.247 5.053 2.662 1.00 0.00 N ATOM 423 CA GLN A 30 -20.508 4.335 3.903 1.00 0.00 C ATOM 424 C GLN A 30 -20.186 2.851 3.751 1.00 0.00 C ATOM 425 O GLN A 30 -20.767 2.162 2.911 1.00 0.00 O ATOM 426 CB GLN A 30 -21.969 4.511 4.321 1.00 0.00 C ATOM 427 CG GLN A 30 -22.964 4.059 3.264 1.00 0.00 C ATOM 428 CD GLN A 30 -24.305 4.755 3.389 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.573 5.438 4.378 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.157 4.584 2.385 1.00 0.00 N ATOM 0 H GLN A 30 -19.983 4.458 1.877 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.863 4.751 4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.146 3.949 5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.148 5.561 4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.550 4.252 2.274 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.109 2.982 3.344 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.893 4.009 1.585 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.075 5.027 2.414 1.00 0.00 H new ATOM 439 N LEU A 31 -19.258 2.366 4.567 1.00 0.00 N ATOM 440 CA LEU A 31 -18.857 0.964 4.523 1.00 0.00 C ATOM 441 C LEU A 31 -19.837 0.094 5.303 1.00 0.00 C ATOM 442 O LEU A 31 -20.364 0.507 6.336 1.00 0.00 O ATOM 443 CB LEU A 31 -17.446 0.798 5.090 1.00 0.00 C ATOM 444 CG LEU A 31 -16.899 -0.629 5.121 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.755 -1.177 3.709 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.564 -0.674 5.850 1.00 0.00 C ATOM 0 H LEU A 31 -18.768 2.923 5.268 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.863 0.642 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.765 1.414 4.503 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.436 1.192 6.106 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.607 -1.256 5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.364 -2.194 3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.729 -1.183 3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.068 -0.548 3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.190 -1.698 5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.848 -0.032 5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.697 -0.324 6.874 1.00 0.00 H new ATOM 458 N ARG A 32 -20.074 -1.115 4.805 1.00 0.00 N ATOM 459 CA ARG A 32 -20.989 -2.044 5.455 1.00 0.00 C ATOM 460 C ARG A 32 -20.340 -3.414 5.630 1.00 0.00 C ATOM 461 O ARG A 32 -19.686 -3.922 4.721 1.00 0.00 O ATOM 462 CB ARG A 32 -22.278 -2.179 4.641 1.00 0.00 C ATOM 463 CG ARG A 32 -22.996 -0.859 4.416 1.00 0.00 C ATOM 464 CD ARG A 32 -24.343 -1.067 3.742 1.00 0.00 C ATOM 465 NE ARG A 32 -25.312 -1.696 4.635 1.00 0.00 N ATOM 466 CZ ARG A 32 -25.942 -1.048 5.609 1.00 0.00 C ATOM 467 NH1 ARG A 32 -25.707 0.240 5.813 1.00 0.00 N ATOM 468 NH2 ARG A 32 -26.810 -1.690 6.381 1.00 0.00 N ATOM 0 H ARG A 32 -19.644 -1.474 3.952 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.230 -1.646 6.441 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.043 -2.624 3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.951 -2.867 5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.140 -0.354 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.377 -0.207 3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.732 -0.106 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.212 -1.687 2.855 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.516 -2.687 4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.041 0.737 5.221 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -26.192 0.735 6.562 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.994 -2.681 6.227 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -27.293 -1.192 7.129 1.00 0.00 H new ATOM 482 N GLU A 33 -20.525 -4.005 6.806 1.00 0.00 N ATOM 483 CA GLU A 33 -19.956 -5.315 7.101 1.00 0.00 C ATOM 484 C GLU A 33 -20.244 -6.300 5.971 1.00 0.00 C ATOM 485 O GLU A 33 -19.493 -7.252 5.754 1.00 0.00 O ATOM 486 CB GLU A 33 -20.517 -5.855 8.418 1.00 0.00 C ATOM 487 CG GLU A 33 -19.836 -5.283 9.649 1.00 0.00 C ATOM 488 CD GLU A 33 -20.755 -5.232 10.854 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.175 -6.309 11.325 1.00 0.00 O ATOM 490 OE2 GLU A 33 -21.056 -4.115 11.324 1.00 0.00 O ATOM 0 H GLU A 33 -21.064 -3.598 7.570 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.876 -5.201 7.194 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.583 -5.634 8.467 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.416 -6.940 8.428 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.961 -5.887 9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -19.478 -4.278 9.427 1.00 0.00 H new ATOM 497 N THR A 34 -21.337 -6.063 5.252 1.00 0.00 N ATOM 498 CA THR A 34 -21.727 -6.929 4.146 1.00 0.00 C ATOM 499 C THR A 34 -20.902 -6.632 2.899 1.00 0.00 C ATOM 500 O THR A 34 -20.558 -7.538 2.141 1.00 0.00 O ATOM 501 CB THR A 34 -23.222 -6.771 3.810 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.624 -7.786 2.882 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.501 -5.398 3.219 1.00 0.00 C ATOM 0 H THR A 34 -21.968 -5.278 5.416 1.00 0.00 H new ATOM 0 HA THR A 34 -21.541 -7.954 4.465 1.00 0.00 H new ATOM 0 HB THR A 34 -23.793 -6.875 4.733 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.576 -7.681 2.674 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.563 -5.310 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.220 -4.628 3.938 1.00 0.00 H new ATOM 0 HG23 THR A 34 -22.921 -5.270 2.305 1.00 0.00 H new ATOM 511 N ASP A 35 -20.587 -5.358 2.694 1.00 0.00 N ATOM 512 CA ASP A 35 -19.800 -4.941 1.538 1.00 0.00 C ATOM 513 C ASP A 35 -18.307 -5.021 1.841 1.00 0.00 C ATOM 514 O ASP A 35 -17.476 -4.955 0.934 1.00 0.00 O ATOM 515 CB ASP A 35 -20.175 -3.517 1.126 1.00 0.00 C ATOM 516 CG ASP A 35 -21.365 -3.480 0.188 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.490 -3.773 0.646 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.173 -3.157 -1.003 1.00 0.00 O ATOM 0 H ASP A 35 -20.864 -4.596 3.313 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.022 -5.619 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.400 -2.931 2.017 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.320 -3.045 0.642 1.00 0.00 H new ATOM 523 N ILE A 36 -17.975 -5.162 3.119 1.00 0.00 N ATOM 524 CA ILE A 36 -16.582 -5.251 3.541 1.00 0.00 C ATOM 525 C ILE A 36 -15.857 -6.376 2.811 1.00 0.00 C ATOM 526 O ILE A 36 -14.861 -6.163 2.120 1.00 0.00 O ATOM 527 CB ILE A 36 -16.467 -5.480 5.059 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.376 -4.140 5.793 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.254 -6.345 5.373 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.218 -4.282 7.291 1.00 0.00 C ATOM 0 H ILE A 36 -18.651 -5.217 3.881 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.115 -4.299 3.290 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.360 -6.002 5.402 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.531 -3.575 5.398 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.274 -3.558 5.584 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.186 -6.498 6.450 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.356 -7.309 4.875 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.351 -5.848 5.019 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.160 -3.293 7.746 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.075 -4.819 7.698 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.305 -4.836 7.510 1.00 0.00 H new ATOM 542 N PRO A 37 -16.370 -7.607 2.966 1.00 0.00 N ATOM 543 CA PRO A 37 -15.788 -8.792 2.327 1.00 0.00 C ATOM 544 C PRO A 37 -15.987 -8.792 0.816 1.00 0.00 C ATOM 545 O PRO A 37 -15.129 -9.261 0.068 1.00 0.00 O ATOM 546 CB PRO A 37 -16.555 -9.952 2.967 1.00 0.00 C ATOM 547 CG PRO A 37 -17.855 -9.359 3.391 1.00 0.00 C ATOM 548 CD PRO A 37 -17.555 -7.936 3.774 1.00 0.00 C ATOM 0 HA PRO A 37 -14.709 -8.845 2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.704 -10.767 2.258 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -16.012 -10.364 3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.585 -9.400 2.583 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.279 -9.908 4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.391 -7.274 3.548 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.353 -7.841 4.841 1.00 0.00 H new ATOM 556 N GLN A 38 -17.124 -8.263 0.373 1.00 0.00 N ATOM 557 CA GLN A 38 -17.434 -8.204 -1.051 1.00 0.00 C ATOM 558 C GLN A 38 -16.467 -7.278 -1.781 1.00 0.00 C ATOM 559 O GLN A 38 -15.976 -7.602 -2.863 1.00 0.00 O ATOM 560 CB GLN A 38 -18.872 -7.727 -1.261 1.00 0.00 C ATOM 561 CG GLN A 38 -19.221 -7.467 -2.718 1.00 0.00 C ATOM 562 CD GLN A 38 -20.534 -6.729 -2.882 1.00 0.00 C ATOM 563 OE1 GLN A 38 -21.350 -6.679 -1.961 1.00 0.00 O ATOM 564 NE2 GLN A 38 -20.746 -6.152 -4.059 1.00 0.00 N ATOM 0 H GLN A 38 -17.844 -7.870 0.979 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.327 -9.208 -1.463 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.556 -8.475 -0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.030 -6.812 -0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -18.423 -6.887 -3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -19.274 -8.417 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -20.042 -6.219 -4.794 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -21.613 -5.642 -4.228 1.00 0.00 H new ATOM 573 N LEU A 39 -16.196 -6.123 -1.183 1.00 0.00 N ATOM 574 CA LEU A 39 -15.286 -5.149 -1.775 1.00 0.00 C ATOM 575 C LEU A 39 -13.839 -5.617 -1.665 1.00 0.00 C ATOM 576 O LEU A 39 -13.072 -5.528 -2.624 1.00 0.00 O ATOM 577 CB LEU A 39 -15.449 -3.789 -1.093 1.00 0.00 C ATOM 578 CG LEU A 39 -16.759 -3.051 -1.371 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.997 -1.974 -0.323 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.744 -2.446 -2.767 1.00 0.00 C ATOM 0 H LEU A 39 -16.594 -5.838 -0.288 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.536 -5.051 -2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.357 -3.932 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.622 -3.149 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.577 -3.769 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.934 -1.459 -0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.052 -2.433 0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.176 -1.257 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.684 -1.925 -2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.917 -1.741 -2.849 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.621 -3.238 -3.506 1.00 0.00 H new ATOM 592 N SER A 40 -13.472 -6.116 -0.489 1.00 0.00 N ATOM 593 CA SER A 40 -12.116 -6.597 -0.251 1.00 0.00 C ATOM 594 C SER A 40 -11.691 -7.580 -1.336 1.00 0.00 C ATOM 595 O SER A 40 -10.548 -7.563 -1.791 1.00 0.00 O ATOM 596 CB SER A 40 -12.021 -7.263 1.123 1.00 0.00 C ATOM 597 OG SER A 40 -10.677 -7.329 1.566 1.00 0.00 O ATOM 0 H SER A 40 -14.095 -6.198 0.314 1.00 0.00 H new ATOM 0 HA SER A 40 -11.443 -5.740 -0.278 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.618 -6.704 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.441 -8.268 1.073 1.00 0.00 H new ATOM 0 HG SER A 40 -10.156 -7.885 0.950 1.00 0.00 H new ATOM 603 N GLN A 41 -12.621 -8.438 -1.746 1.00 0.00 N ATOM 604 CA GLN A 41 -12.343 -9.431 -2.777 1.00 0.00 C ATOM 605 C GLN A 41 -11.966 -8.758 -4.093 1.00 0.00 C ATOM 606 O GLN A 41 -11.061 -9.210 -4.796 1.00 0.00 O ATOM 607 CB GLN A 41 -13.558 -10.337 -2.984 1.00 0.00 C ATOM 608 CG GLN A 41 -13.559 -11.566 -2.090 1.00 0.00 C ATOM 609 CD GLN A 41 -12.234 -12.304 -2.111 1.00 0.00 C ATOM 610 OE1 GLN A 41 -12.024 -13.201 -2.928 1.00 0.00 O ATOM 611 NE2 GLN A 41 -11.334 -11.928 -1.210 1.00 0.00 N ATOM 0 H GLN A 41 -13.573 -8.465 -1.380 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.500 -10.037 -2.444 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.465 -9.762 -2.798 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.590 -10.656 -4.026 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.788 -11.266 -1.067 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.352 -12.242 -2.409 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -11.552 -11.179 -0.553 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -10.424 -12.388 -1.175 1.00 0.00 H new ATOM 620 N ALA A 42 -12.665 -7.677 -4.420 1.00 0.00 N ATOM 621 CA ALA A 42 -12.403 -6.941 -5.651 1.00 0.00 C ATOM 622 C ALA A 42 -11.073 -6.198 -5.574 1.00 0.00 C ATOM 623 O ALA A 42 -10.318 -6.155 -6.545 1.00 0.00 O ATOM 624 CB ALA A 42 -13.538 -5.968 -5.936 1.00 0.00 C ATOM 0 H ALA A 42 -13.417 -7.291 -3.850 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.341 -7.659 -6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.329 -5.425 -6.858 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.472 -6.520 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.627 -5.261 -5.111 1.00 0.00 H new ATOM 630 N SER A 43 -10.794 -5.614 -4.413 1.00 0.00 N ATOM 631 CA SER A 43 -9.557 -4.868 -4.210 1.00 0.00 C ATOM 632 C SER A 43 -8.398 -5.813 -3.903 1.00 0.00 C ATOM 633 O SER A 43 -7.244 -5.392 -3.828 1.00 0.00 O ATOM 634 CB SER A 43 -9.724 -3.861 -3.071 1.00 0.00 C ATOM 635 OG SER A 43 -10.052 -4.514 -1.858 1.00 0.00 O ATOM 0 H SER A 43 -11.408 -5.643 -3.599 1.00 0.00 H new ATOM 0 HA SER A 43 -9.331 -4.329 -5.130 1.00 0.00 H new ATOM 0 HB2 SER A 43 -8.802 -3.294 -2.945 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.506 -3.146 -3.326 1.00 0.00 H new ATOM 0 HG SER A 43 -10.175 -5.472 -2.025 1.00 0.00 H new ATOM 641 N ARG A 44 -8.715 -7.091 -3.727 1.00 0.00 N ATOM 642 CA ARG A 44 -7.702 -8.095 -3.428 1.00 0.00 C ATOM 643 C ARG A 44 -6.928 -7.726 -2.166 1.00 0.00 C ATOM 644 O ARG A 44 -5.737 -8.018 -2.048 1.00 0.00 O ATOM 645 CB ARG A 44 -6.737 -8.246 -4.605 1.00 0.00 C ATOM 646 CG ARG A 44 -7.276 -9.120 -5.725 1.00 0.00 C ATOM 647 CD ARG A 44 -8.121 -8.317 -6.703 1.00 0.00 C ATOM 648 NE ARG A 44 -8.843 -9.176 -7.637 1.00 0.00 N ATOM 649 CZ ARG A 44 -8.259 -9.831 -8.635 1.00 0.00 C ATOM 650 NH1 ARG A 44 -6.951 -9.725 -8.826 1.00 0.00 N ATOM 651 NH2 ARG A 44 -8.984 -10.594 -9.443 1.00 0.00 N ATOM 0 H ARG A 44 -9.666 -7.456 -3.786 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.208 -9.046 -3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.507 -7.258 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.800 -8.670 -4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.446 -9.585 -6.257 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.875 -9.926 -5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.833 -7.705 -6.149 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.480 -7.634 -7.260 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.851 -9.279 -7.517 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.391 -9.140 -8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.505 -10.229 -9.593 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.990 -10.678 -9.298 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.535 -11.096 -10.209 1.00 0.00 H new ATOM 665 N LEU A 45 -7.611 -7.084 -1.225 1.00 0.00 N ATOM 666 CA LEU A 45 -6.987 -6.674 0.028 1.00 0.00 C ATOM 667 C LEU A 45 -7.549 -7.471 1.202 1.00 0.00 C ATOM 668 O LEU A 45 -8.451 -8.290 1.033 1.00 0.00 O ATOM 669 CB LEU A 45 -7.204 -5.177 0.264 1.00 0.00 C ATOM 670 CG LEU A 45 -6.668 -4.243 -0.823 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.204 -2.834 -0.626 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.146 -4.241 -0.821 1.00 0.00 C ATOM 0 H LEU A 45 -8.597 -6.836 -1.306 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.918 -6.873 -0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.274 -4.998 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.736 -4.907 1.211 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.010 -4.609 -1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.813 -2.183 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.293 -2.848 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.892 -2.459 0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.782 -3.571 -1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.784 -3.900 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.781 -5.250 -1.010 1.00 0.00 H new ATOM 684 N SER A 46 -7.009 -7.222 2.390 1.00 0.00 N ATOM 685 CA SER A 46 -7.454 -7.918 3.593 1.00 0.00 C ATOM 686 C SER A 46 -8.653 -7.209 4.217 1.00 0.00 C ATOM 687 O SER A 46 -8.763 -5.983 4.163 1.00 0.00 O ATOM 688 CB SER A 46 -6.314 -8.007 4.607 1.00 0.00 C ATOM 689 OG SER A 46 -6.207 -6.813 5.363 1.00 0.00 O ATOM 0 H SER A 46 -6.263 -6.544 2.546 1.00 0.00 H new ATOM 0 HA SER A 46 -7.757 -8.926 3.310 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.484 -8.850 5.276 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.375 -8.197 4.087 1.00 0.00 H new ATOM 0 HG SER A 46 -5.471 -6.897 6.005 1.00 0.00 H new ATOM 695 N THR A 47 -9.549 -7.989 4.814 1.00 0.00 N ATOM 696 CA THR A 47 -10.739 -7.438 5.448 1.00 0.00 C ATOM 697 C THR A 47 -10.411 -6.168 6.224 1.00 0.00 C ATOM 698 O THR A 47 -11.211 -5.233 6.268 1.00 0.00 O ATOM 699 CB THR A 47 -11.388 -8.456 6.405 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.306 -9.773 5.848 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.843 -8.101 6.668 1.00 0.00 C ATOM 0 H THR A 47 -9.472 -9.005 4.871 1.00 0.00 H new ATOM 0 HA THR A 47 -11.441 -7.201 4.649 1.00 0.00 H new ATOM 0 HB THR A 47 -10.847 -8.427 7.351 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.719 -10.415 6.463 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.280 -8.834 7.346 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.900 -7.110 7.119 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.394 -8.104 5.727 1.00 0.00 H new ATOM 709 N GLN A 48 -9.230 -6.139 6.833 1.00 0.00 N ATOM 710 CA GLN A 48 -8.797 -4.983 7.607 1.00 0.00 C ATOM 711 C GLN A 48 -8.394 -3.834 6.688 1.00 0.00 C ATOM 712 O GLN A 48 -8.689 -2.672 6.967 1.00 0.00 O ATOM 713 CB GLN A 48 -7.626 -5.359 8.516 1.00 0.00 C ATOM 714 CG GLN A 48 -7.150 -4.218 9.399 1.00 0.00 C ATOM 715 CD GLN A 48 -8.080 -3.957 10.568 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.904 -4.514 11.652 1.00 0.00 O ATOM 717 NE2 GLN A 48 -9.077 -3.106 10.354 1.00 0.00 N ATOM 0 H GLN A 48 -8.556 -6.904 6.805 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.634 -4.656 8.223 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.922 -6.197 9.147 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.795 -5.702 7.900 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.154 -4.447 9.777 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.063 -3.312 8.800 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -9.185 -2.667 9.440 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.734 -2.891 11.104 1.00 0.00 H new ATOM 726 N GLN A 49 -7.717 -4.167 5.594 1.00 0.00 N ATOM 727 CA GLN A 49 -7.273 -3.162 4.635 1.00 0.00 C ATOM 728 C GLN A 49 -8.418 -2.232 4.251 1.00 0.00 C ATOM 729 O GLN A 49 -8.291 -1.009 4.331 1.00 0.00 O ATOM 730 CB GLN A 49 -6.706 -3.836 3.384 1.00 0.00 C ATOM 731 CG GLN A 49 -5.295 -4.370 3.567 1.00 0.00 C ATOM 732 CD GLN A 49 -4.263 -3.266 3.687 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.268 -2.498 4.648 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.370 -3.181 2.707 1.00 0.00 N ATOM 0 H GLN A 49 -7.464 -5.124 5.350 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.490 -2.568 5.106 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.362 -4.657 3.095 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.711 -3.120 2.562 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.260 -4.993 4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.040 -5.010 2.722 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.403 -3.839 1.929 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.651 -2.457 2.733 1.00 0.00 H new ATOM 743 N VAL A 50 -9.536 -2.818 3.835 1.00 0.00 N ATOM 744 CA VAL A 50 -10.705 -2.040 3.440 1.00 0.00 C ATOM 745 C VAL A 50 -11.200 -1.169 4.588 1.00 0.00 C ATOM 746 O VAL A 50 -11.576 -0.013 4.388 1.00 0.00 O ATOM 747 CB VAL A 50 -11.853 -2.953 2.970 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.105 -2.136 2.692 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.437 -3.742 1.738 1.00 0.00 C ATOM 0 H VAL A 50 -9.657 -3.828 3.763 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.396 -1.402 2.612 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.080 -3.661 3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.905 -2.798 2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.413 -1.621 3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.895 -1.403 1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.261 -4.381 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.182 -3.052 0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.570 -4.358 1.976 1.00 0.00 H new ATOM 759 N LEU A 51 -11.197 -1.731 5.793 1.00 0.00 N ATOM 760 CA LEU A 51 -11.646 -1.005 6.976 1.00 0.00 C ATOM 761 C LEU A 51 -10.844 0.279 7.164 1.00 0.00 C ATOM 762 O LEU A 51 -11.406 1.337 7.448 1.00 0.00 O ATOM 763 CB LEU A 51 -11.517 -1.887 8.219 1.00 0.00 C ATOM 764 CG LEU A 51 -12.675 -2.850 8.482 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.262 -3.923 9.478 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.895 -2.093 8.985 1.00 0.00 C ATOM 0 H LEU A 51 -10.889 -2.686 5.976 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.694 -0.740 6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.599 -2.469 8.133 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.404 -1.240 9.089 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.937 -3.337 7.543 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.099 -4.599 9.653 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.419 -4.486 9.078 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.972 -3.454 10.418 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.709 -2.795 9.167 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.646 -1.577 9.913 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.205 -1.364 8.236 1.00 0.00 H new ATOM 778 N ASP A 52 -9.529 0.179 7.002 1.00 0.00 N ATOM 779 CA ASP A 52 -8.650 1.332 7.151 1.00 0.00 C ATOM 780 C ASP A 52 -8.834 2.309 5.993 1.00 0.00 C ATOM 781 O ASP A 52 -8.849 3.523 6.190 1.00 0.00 O ATOM 782 CB ASP A 52 -7.190 0.881 7.227 1.00 0.00 C ATOM 783 CG ASP A 52 -6.330 1.836 8.031 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.283 3.033 7.679 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.705 1.386 9.014 1.00 0.00 O ATOM 0 H ASP A 52 -9.049 -0.690 6.767 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.914 1.841 8.078 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.142 -0.111 7.675 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.786 0.795 6.218 1.00 0.00 H new ATOM 790 N TRP A 53 -8.973 1.769 4.788 1.00 0.00 N ATOM 791 CA TRP A 53 -9.155 2.593 3.599 1.00 0.00 C ATOM 792 C TRP A 53 -10.303 3.578 3.789 1.00 0.00 C ATOM 793 O TRP A 53 -10.124 4.789 3.657 1.00 0.00 O ATOM 794 CB TRP A 53 -9.421 1.711 2.377 1.00 0.00 C ATOM 795 CG TRP A 53 -9.081 2.377 1.078 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.912 2.264 0.381 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.917 3.260 0.323 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.972 3.024 -0.762 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.192 3.643 -0.821 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.209 3.761 0.501 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.717 4.506 -1.781 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.729 4.617 -0.451 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.983 4.982 -1.581 1.00 0.00 C ATOM 0 H TRP A 53 -8.963 0.765 4.608 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.238 3.159 3.437 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.842 0.792 2.468 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.473 1.425 2.366 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.065 1.666 0.684 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.228 3.113 -1.454 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.791 3.484 1.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.144 4.789 -2.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.726 5.011 -0.323 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.417 5.653 -2.308 1.00 0.00 H new ATOM 814 N PHE A 54 -11.483 3.052 4.101 1.00 0.00 N ATOM 815 CA PHE A 54 -12.662 3.886 4.309 1.00 0.00 C ATOM 816 C PHE A 54 -12.474 4.799 5.516 1.00 0.00 C ATOM 817 O PHE A 54 -12.638 6.016 5.419 1.00 0.00 O ATOM 818 CB PHE A 54 -13.902 3.012 4.503 1.00 0.00 C ATOM 819 CG PHE A 54 -14.539 2.580 3.214 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.930 1.633 2.407 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.750 3.120 2.809 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.513 1.233 1.220 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.338 2.724 1.623 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.719 1.780 0.827 1.00 0.00 C ATOM 0 H PHE A 54 -11.649 2.052 4.215 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.800 4.507 3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.627 2.127 5.077 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.635 3.561 5.095 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.987 1.202 2.710 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.239 3.858 3.427 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -14.027 0.494 0.601 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.281 3.152 1.318 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.177 1.470 -0.101 1.00 0.00 H new ATOM 834 N ASP A 55 -12.131 4.205 6.654 1.00 0.00 N ATOM 835 CA ASP A 55 -11.921 4.964 7.881 1.00 0.00 C ATOM 836 C ASP A 55 -10.981 6.141 7.637 1.00 0.00 C ATOM 837 O ASP A 55 -11.189 7.234 8.163 1.00 0.00 O ATOM 838 CB ASP A 55 -11.354 4.059 8.975 1.00 0.00 C ATOM 839 CG ASP A 55 -11.526 4.649 10.361 1.00 0.00 C ATOM 840 OD1 ASP A 55 -12.673 4.975 10.728 1.00 0.00 O ATOM 841 OD2 ASP A 55 -10.511 4.785 11.078 1.00 0.00 O ATOM 0 H ASP A 55 -11.992 3.199 6.752 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.885 5.354 8.208 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.849 3.089 8.932 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.295 3.885 8.786 1.00 0.00 H new ATOM 846 N SER A 56 -9.945 5.908 6.838 1.00 0.00 N ATOM 847 CA SER A 56 -8.970 6.946 6.529 1.00 0.00 C ATOM 848 C SER A 56 -9.597 8.045 5.675 1.00 0.00 C ATOM 849 O SER A 56 -9.237 9.216 5.787 1.00 0.00 O ATOM 850 CB SER A 56 -7.766 6.346 5.802 1.00 0.00 C ATOM 851 OG SER A 56 -6.810 7.343 5.486 1.00 0.00 O ATOM 0 H SER A 56 -9.759 5.009 6.393 1.00 0.00 H new ATOM 0 HA SER A 56 -8.636 7.385 7.469 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.305 5.581 6.427 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.098 5.854 4.888 1.00 0.00 H new ATOM 0 HG SER A 56 -6.050 6.932 5.023 1.00 0.00 H new