USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 444 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 Set 1.1: A 61 SER OG : rot 170:sc= -0.474! USER MOD Set 1.2: A 63 GLN : amide:sc= -0.505 K(o=-0.98,f=2.2) USER MOD Set 2.1: A 59 HIS : no HD1:sc= -0.694 K(o=-0.71,f=-0.1) USER MOD Set 2.2: A 60 THR OG1 : rot 180:sc= -0.0198 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.23 K(o=-1.2,f=-2.3!) USER MOD Single : A 20 CYS SG : rot -26:sc= -1.4! USER MOD Single : A 22 THR OG1 : rot 179:sc= 1.23 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 6:sc= 0.11 USER MOD Single : A 26 HIS : no HE2:sc= -2.29 K(o=-2.3,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00331 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= -4.84! C(o=-4.8!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.292 -8.553 -1.163 1.00 0.00 N ATOM 184 CA TRP A 14 2.723 -8.073 0.139 1.00 0.00 C ATOM 185 C TRP A 14 1.651 -8.451 1.162 1.00 0.00 C ATOM 186 O TRP A 14 0.464 -8.220 0.937 1.00 0.00 O ATOM 187 CB TRP A 14 3.010 -6.570 0.101 1.00 0.00 C ATOM 188 CG TRP A 14 4.178 -6.182 -0.807 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.422 -6.680 -0.809 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.161 -5.187 -1.852 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.205 -6.082 -1.775 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.414 -5.145 -2.430 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.121 -4.351 -2.295 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.744 -4.283 -3.483 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.467 -3.495 -3.348 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.724 -3.440 -3.940 1.00 0.00 C ATOM 0 HA TRP A 14 3.663 -8.542 0.431 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.114 -6.048 -0.234 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.220 -6.225 1.113 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.768 -7.453 -0.139 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.184 -6.289 -1.972 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.134 -4.368 -1.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.732 -4.269 -3.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.704 -2.831 -3.727 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.913 -2.750 -4.749 1.00 0.00 H new ATOM 207 N ALA A 15 2.107 -9.027 2.264 1.00 0.00 N ATOM 208 CA ALA A 15 1.201 -9.440 3.323 1.00 0.00 C ATOM 209 C ALA A 15 0.793 -8.216 4.145 1.00 0.00 C ATOM 210 O ALA A 15 1.356 -7.135 3.978 1.00 0.00 O ATOM 211 CB ALA A 15 1.871 -10.519 4.176 1.00 0.00 C ATOM 0 H ALA A 15 3.092 -9.218 2.447 1.00 0.00 H new ATOM 0 HA ALA A 15 0.293 -9.873 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.192 -10.829 4.970 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.114 -11.378 3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.785 -10.120 4.616 1.00 0.00 H new ATOM 217 N PRO A 16 -0.209 -8.432 5.039 1.00 0.00 N ATOM 218 CA PRO A 16 -0.699 -7.360 5.888 1.00 0.00 C ATOM 219 C PRO A 16 0.289 -7.058 7.016 1.00 0.00 C ATOM 220 O PRO A 16 0.654 -7.950 7.781 1.00 0.00 O ATOM 221 CB PRO A 16 -2.049 -7.843 6.393 1.00 0.00 C ATOM 222 CG PRO A 16 -2.056 -9.349 6.187 1.00 0.00 C ATOM 223 CD PRO A 16 -0.899 -9.699 5.264 1.00 0.00 C ATOM 0 HA PRO A 16 -0.804 -6.416 5.354 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.185 -7.592 7.445 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.863 -7.370 5.844 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.953 -9.865 7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.002 -9.670 5.752 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.237 -10.435 5.720 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.255 -10.128 4.327 1.00 0.00 H new ATOM 231 N GLY A 17 0.693 -5.798 7.085 1.00 0.00 N ATOM 232 CA GLY A 17 1.632 -5.368 8.107 1.00 0.00 C ATOM 233 C GLY A 17 2.955 -4.919 7.483 1.00 0.00 C ATOM 234 O GLY A 17 3.770 -4.276 8.143 1.00 0.00 O ATOM 0 H GLY A 17 0.387 -5.061 6.450 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.200 -4.548 8.681 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.814 -6.185 8.805 1.00 0.00 H new ATOM 238 N THR A 18 3.127 -5.276 6.219 1.00 0.00 N ATOM 239 CA THR A 18 4.337 -4.918 5.498 1.00 0.00 C ATOM 240 C THR A 18 4.313 -3.436 5.119 1.00 0.00 C ATOM 241 O THR A 18 3.244 -2.839 4.999 1.00 0.00 O ATOM 242 CB THR A 18 4.463 -5.851 4.292 1.00 0.00 C ATOM 243 OG1 THR A 18 4.841 -7.102 4.860 1.00 0.00 O ATOM 244 CG2 THR A 18 5.639 -5.482 3.386 1.00 0.00 C ATOM 0 H THR A 18 2.449 -5.810 5.675 1.00 0.00 H new ATOM 0 HA THR A 18 5.222 -5.048 6.122 1.00 0.00 H new ATOM 0 HB THR A 18 3.539 -5.825 3.715 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.943 -7.767 4.148 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.683 -6.175 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.506 -4.467 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.568 -5.540 3.953 1.00 0.00 H new ATOM 252 N GLN A 19 5.504 -2.884 4.942 1.00 0.00 N ATOM 253 CA GLN A 19 5.634 -1.483 4.580 1.00 0.00 C ATOM 254 C GLN A 19 5.689 -1.331 3.058 1.00 0.00 C ATOM 255 O GLN A 19 6.088 -2.257 2.353 1.00 0.00 O ATOM 256 CB GLN A 19 6.865 -0.858 5.238 1.00 0.00 C ATOM 257 CG GLN A 19 6.646 -0.667 6.740 1.00 0.00 C ATOM 258 CD GLN A 19 7.905 -0.115 7.412 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.994 -0.648 7.281 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.695 0.980 8.137 1.00 0.00 N ATOM 0 H GLN A 19 6.388 -3.382 5.043 1.00 0.00 H new ATOM 0 HA GLN A 19 4.757 -0.950 4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.734 -1.495 5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.081 0.104 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.812 0.015 6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.374 -1.619 7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.757 1.375 8.204 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.472 1.425 8.626 1.00 0.00 H new ATOM 269 N CYS A 20 5.283 -0.158 2.597 1.00 0.00 N ATOM 270 CA CYS A 20 5.282 0.127 1.172 1.00 0.00 C ATOM 271 C CYS A 20 5.488 1.631 0.982 1.00 0.00 C ATOM 272 O CYS A 20 5.091 2.428 1.832 1.00 0.00 O ATOM 273 CB CYS A 20 3.998 -0.362 0.499 1.00 0.00 C ATOM 274 SG CYS A 20 3.651 -2.090 0.994 1.00 0.00 S ATOM 0 H CYS A 20 4.952 0.607 3.185 1.00 0.00 H new ATOM 0 HA CYS A 20 6.097 -0.414 0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.163 0.280 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.099 -0.299 -0.584 1.00 0.00 H new ATOM 0 HG CYS A 20 4.764 -2.682 1.313 1.00 0.00 H new ATOM 280 N ILE A 21 6.109 1.975 -0.137 1.00 0.00 N ATOM 281 CA ILE A 21 6.372 3.369 -0.449 1.00 0.00 C ATOM 282 C ILE A 21 5.917 3.662 -1.880 1.00 0.00 C ATOM 283 O ILE A 21 6.018 2.803 -2.755 1.00 0.00 O ATOM 284 CB ILE A 21 7.841 3.708 -0.189 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.268 3.259 1.210 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.110 5.196 -0.421 1.00 0.00 C ATOM 287 CD1 ILE A 21 9.789 3.121 1.301 1.00 0.00 C ATOM 0 H ILE A 21 6.438 1.312 -0.839 1.00 0.00 H new ATOM 0 HA ILE A 21 5.797 4.021 0.208 1.00 0.00 H new ATOM 0 HB ILE A 21 8.451 3.156 -0.904 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.920 3.980 1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.798 2.305 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.161 5.410 -0.229 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.870 5.453 -1.453 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.491 5.787 0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.066 2.801 2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.131 2.381 0.577 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.255 4.082 1.085 1.00 0.00 H new ATOM 299 N THR A 22 5.426 4.877 -2.074 1.00 0.00 N ATOM 300 CA THR A 22 4.955 5.293 -3.384 1.00 0.00 C ATOM 301 C THR A 22 6.133 5.719 -4.263 1.00 0.00 C ATOM 302 O THR A 22 7.158 6.172 -3.757 1.00 0.00 O ATOM 303 CB THR A 22 3.916 6.398 -3.183 1.00 0.00 C ATOM 304 OG1 THR A 22 4.641 7.446 -2.547 1.00 0.00 O ATOM 305 CG2 THR A 22 2.843 6.014 -2.162 1.00 0.00 C ATOM 0 H THR A 22 5.344 5.587 -1.346 1.00 0.00 H new ATOM 0 HA THR A 22 4.476 4.469 -3.913 1.00 0.00 H new ATOM 0 HB THR A 22 3.443 6.629 -4.138 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.046 8.209 -2.393 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.131 6.833 -2.057 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.320 5.120 -2.502 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.312 5.815 -1.198 1.00 0.00 H new ATOM 313 N LYS A 23 5.946 5.559 -5.565 1.00 0.00 N ATOM 314 CA LYS A 23 6.980 5.922 -6.519 1.00 0.00 C ATOM 315 C LYS A 23 6.742 7.354 -7.003 1.00 0.00 C ATOM 316 O LYS A 23 7.654 7.998 -7.519 1.00 0.00 O ATOM 317 CB LYS A 23 7.048 4.894 -7.651 1.00 0.00 C ATOM 318 CG LYS A 23 7.423 3.512 -7.114 1.00 0.00 C ATOM 319 CD LYS A 23 7.680 2.530 -8.259 1.00 0.00 C ATOM 320 CE LYS A 23 6.379 1.862 -8.710 1.00 0.00 C ATOM 321 NZ LYS A 23 6.406 1.608 -10.168 1.00 0.00 N ATOM 0 H LYS A 23 5.094 5.183 -5.981 1.00 0.00 H new ATOM 0 HA LYS A 23 7.961 5.905 -6.043 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.085 4.842 -8.158 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.782 5.212 -8.392 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.313 3.590 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.621 3.135 -6.480 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.133 3.056 -9.099 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.391 1.769 -7.938 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.240 0.923 -8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.531 2.500 -8.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.516 1.154 -10.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.517 2.509 -10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.204 0.982 -10.397 1.00 0.00 H new ATOM 335 N CYS A 24 5.512 7.811 -6.818 1.00 0.00 N ATOM 336 CA CYS A 24 5.144 9.155 -7.228 1.00 0.00 C ATOM 337 C CYS A 24 4.331 9.795 -6.102 1.00 0.00 C ATOM 338 O CYS A 24 4.077 9.163 -5.077 1.00 0.00 O ATOM 339 CB CYS A 24 4.379 9.151 -8.553 1.00 0.00 C ATOM 340 SG CYS A 24 5.514 8.750 -9.931 1.00 0.00 S ATOM 0 H CYS A 24 4.758 7.274 -6.390 1.00 0.00 H new ATOM 0 HA CYS A 24 6.044 9.744 -7.404 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.570 8.421 -8.513 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.921 10.126 -8.721 1.00 0.00 H new ATOM 0 HG CYS A 24 6.681 8.432 -9.454 1.00 0.00 H new ATOM 346 N GLU A 25 3.945 11.042 -6.329 1.00 0.00 N ATOM 347 CA GLU A 25 3.166 11.776 -5.345 1.00 0.00 C ATOM 348 C GLU A 25 1.705 11.871 -5.789 1.00 0.00 C ATOM 349 O GLU A 25 1.420 11.981 -6.981 1.00 0.00 O ATOM 350 CB GLU A 25 3.757 13.166 -5.104 1.00 0.00 C ATOM 351 CG GLU A 25 3.768 13.989 -6.393 1.00 0.00 C ATOM 352 CD GLU A 25 5.164 14.551 -6.673 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.516 15.551 -6.011 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.846 13.968 -7.543 1.00 0.00 O ATOM 0 H GLU A 25 4.157 11.563 -7.180 1.00 0.00 H new ATOM 0 HA GLU A 25 3.204 11.232 -4.401 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.175 13.685 -4.342 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.773 13.071 -4.720 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.448 13.367 -7.229 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.052 14.807 -6.313 1.00 0.00 H new ATOM 361 N HIS A 26 0.817 11.824 -4.807 1.00 0.00 N ATOM 362 CA HIS A 26 -0.607 11.904 -5.081 1.00 0.00 C ATOM 363 C HIS A 26 -1.244 12.969 -4.186 1.00 0.00 C ATOM 364 O HIS A 26 -1.406 12.759 -2.985 1.00 0.00 O ATOM 365 CB HIS A 26 -1.267 10.532 -4.931 1.00 0.00 C ATOM 366 CG HIS A 26 -2.310 10.233 -5.982 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.148 10.568 -7.315 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.528 9.628 -5.882 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.227 10.178 -7.978 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.081 9.596 -7.088 1.00 0.00 N ATOM 0 H HIS A 26 1.057 11.731 -3.820 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.765 12.208 -6.116 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.496 9.763 -4.971 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.730 10.469 -3.946 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.336 11.036 -7.718 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -3.968 9.241 -4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.400 10.300 -9.037 1.00 0.00 H new ATOM 378 N THR A 27 -1.588 14.088 -4.805 1.00 0.00 N ATOM 379 CA THR A 27 -2.203 15.186 -4.079 1.00 0.00 C ATOM 380 C THR A 27 -3.726 15.125 -4.211 1.00 0.00 C ATOM 381 O THR A 27 -4.448 15.505 -3.290 1.00 0.00 O ATOM 382 CB THR A 27 -1.600 16.493 -4.599 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.022 16.554 -5.959 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.074 16.441 -4.684 1.00 0.00 C ATOM 0 H THR A 27 -1.453 14.258 -5.802 1.00 0.00 H new ATOM 0 HA THR A 27 -1.997 15.119 -3.011 1.00 0.00 H new ATOM 0 HB THR A 27 -1.899 17.314 -3.948 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.676 17.372 -6.372 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.302 17.393 -5.058 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.339 16.252 -3.693 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.226 15.641 -5.361 1.00 0.00 H new ATOM 392 N ARG A 28 -4.170 14.646 -5.363 1.00 0.00 N ATOM 393 CA ARG A 28 -5.594 14.530 -5.627 1.00 0.00 C ATOM 394 C ARG A 28 -5.941 13.104 -6.058 1.00 0.00 C ATOM 395 O ARG A 28 -5.895 12.781 -7.244 1.00 0.00 O ATOM 396 CB ARG A 28 -6.033 15.506 -6.721 1.00 0.00 C ATOM 397 CG ARG A 28 -6.475 16.842 -6.119 1.00 0.00 C ATOM 398 CD ARG A 28 -7.965 16.819 -5.771 1.00 0.00 C ATOM 399 NE ARG A 28 -8.647 17.978 -6.390 1.00 0.00 N ATOM 400 CZ ARG A 28 -9.966 18.041 -6.615 1.00 0.00 C ATOM 401 NH1 ARG A 28 -10.754 17.012 -6.274 1.00 0.00 N ATOM 402 NH2 ARG A 28 -10.498 19.133 -7.181 1.00 0.00 N ATOM 0 H ARG A 28 -3.568 14.333 -6.125 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.122 14.773 -4.705 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.211 15.671 -7.417 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.853 15.072 -7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.892 17.052 -5.223 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.275 17.648 -6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.415 15.891 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.095 16.845 -4.689 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.077 18.779 -6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.349 16.181 -5.843 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.758 17.060 -6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.899 19.916 -7.441 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.502 19.181 -7.352 1.00 0.00 H new ATOM 416 N PRO A 29 -6.288 12.266 -5.044 1.00 0.00 N ATOM 417 CA PRO A 29 -6.642 10.881 -5.306 1.00 0.00 C ATOM 418 C PRO A 29 -8.041 10.779 -5.917 1.00 0.00 C ATOM 419 O PRO A 29 -8.752 11.777 -6.019 1.00 0.00 O ATOM 420 CB PRO A 29 -6.529 10.185 -3.959 1.00 0.00 C ATOM 421 CG PRO A 29 -6.570 11.289 -2.915 1.00 0.00 C ATOM 422 CD PRO A 29 -6.353 12.613 -3.628 1.00 0.00 C ATOM 0 HA PRO A 29 -5.987 10.410 -6.039 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.347 9.480 -3.814 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.602 9.616 -3.890 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.528 11.288 -2.396 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.799 11.130 -2.161 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.168 13.309 -3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.434 13.095 -3.296 1.00 0.00 H new ATOM 430 N LYS A 30 -8.394 9.563 -6.307 1.00 0.00 N ATOM 431 CA LYS A 30 -9.695 9.317 -6.905 1.00 0.00 C ATOM 432 C LYS A 30 -10.790 9.753 -5.929 1.00 0.00 C ATOM 433 O LYS A 30 -10.501 10.139 -4.798 1.00 0.00 O ATOM 434 CB LYS A 30 -9.814 7.858 -7.349 1.00 0.00 C ATOM 435 CG LYS A 30 -9.904 7.754 -8.873 1.00 0.00 C ATOM 436 CD LYS A 30 -10.676 6.501 -9.293 1.00 0.00 C ATOM 437 CE LYS A 30 -10.837 6.441 -10.813 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.996 7.254 -11.244 1.00 0.00 N ATOM 0 H LYS A 30 -7.801 8.737 -6.220 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.817 9.912 -7.810 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.952 7.294 -6.993 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.698 7.408 -6.897 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.397 8.640 -9.273 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.901 7.727 -9.299 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.151 5.612 -8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.658 6.498 -8.819 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.930 6.806 -11.295 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.973 5.407 -11.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.091 7.202 -12.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.862 6.888 -10.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.851 8.244 -10.959 1.00 0.00 H new ATOM 452 N PRO A 31 -12.058 9.676 -6.416 1.00 0.00 N ATOM 453 CA PRO A 31 -13.198 10.059 -5.601 1.00 0.00 C ATOM 454 C PRO A 31 -13.501 8.992 -4.547 1.00 0.00 C ATOM 455 O PRO A 31 -14.285 8.077 -4.793 1.00 0.00 O ATOM 456 CB PRO A 31 -14.337 10.261 -6.586 1.00 0.00 C ATOM 457 CG PRO A 31 -13.922 9.538 -7.857 1.00 0.00 C ATOM 458 CD PRO A 31 -12.438 9.225 -7.752 1.00 0.00 C ATOM 0 HA PRO A 31 -13.019 10.969 -5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.270 9.856 -6.193 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.505 11.321 -6.777 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.498 8.621 -7.980 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.120 10.158 -8.731 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.248 8.159 -7.879 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.868 9.744 -8.522 1.00 0.00 H new ATOM 466 N GLY A 32 -12.863 9.145 -3.396 1.00 0.00 N ATOM 467 CA GLY A 32 -13.055 8.205 -2.304 1.00 0.00 C ATOM 468 C GLY A 32 -11.761 7.447 -2.000 1.00 0.00 C ATOM 469 O GLY A 32 -11.793 6.377 -1.394 1.00 0.00 O ATOM 0 H GLY A 32 -12.213 9.905 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.386 8.739 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.843 7.498 -2.562 1.00 0.00 H new ATOM 473 N GLU A 33 -10.654 8.030 -2.435 1.00 0.00 N ATOM 474 CA GLU A 33 -9.352 7.423 -2.217 1.00 0.00 C ATOM 475 C GLU A 33 -8.526 8.271 -1.249 1.00 0.00 C ATOM 476 O GLU A 33 -8.941 9.363 -0.865 1.00 0.00 O ATOM 477 CB GLU A 33 -8.612 7.224 -3.541 1.00 0.00 C ATOM 478 CG GLU A 33 -9.064 5.937 -4.235 1.00 0.00 C ATOM 479 CD GLU A 33 -8.160 5.609 -5.425 1.00 0.00 C ATOM 480 OE1 GLU A 33 -6.936 5.818 -5.282 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.714 5.157 -6.450 1.00 0.00 O ATOM 0 H GLU A 33 -10.632 8.917 -2.938 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.501 6.440 -1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.794 8.077 -4.195 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.538 7.185 -3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.049 5.111 -3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.094 6.045 -4.575 1.00 0.00 H new ATOM 488 N LEU A 34 -7.371 7.736 -0.881 1.00 0.00 N ATOM 489 CA LEU A 34 -6.483 8.430 0.036 1.00 0.00 C ATOM 490 C LEU A 34 -5.408 9.169 -0.764 1.00 0.00 C ATOM 491 O LEU A 34 -5.096 8.788 -1.891 1.00 0.00 O ATOM 492 CB LEU A 34 -5.918 7.458 1.074 1.00 0.00 C ATOM 493 CG LEU A 34 -4.594 7.866 1.724 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.829 8.839 2.881 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.797 6.636 2.162 1.00 0.00 C ATOM 0 H LEU A 34 -7.030 6.830 -1.201 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.032 9.181 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.661 7.326 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.782 6.487 0.597 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.994 8.390 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.872 9.113 3.326 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.326 9.735 2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.456 8.363 3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.861 6.954 2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.379 6.064 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.583 6.013 1.294 1.00 0.00 H new ATOM 507 N ALA A 35 -4.872 10.213 -0.149 1.00 0.00 N ATOM 508 CA ALA A 35 -3.839 11.009 -0.789 1.00 0.00 C ATOM 509 C ALA A 35 -2.506 10.780 -0.073 1.00 0.00 C ATOM 510 O ALA A 35 -2.484 10.420 1.103 1.00 0.00 O ATOM 511 CB ALA A 35 -4.255 12.481 -0.790 1.00 0.00 C ATOM 0 H ALA A 35 -5.134 10.526 0.786 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.711 10.706 -1.828 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.480 13.078 -1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.191 12.594 -1.337 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.391 12.821 0.237 1.00 0.00 H new ATOM 517 N PHE A 36 -1.428 10.998 -0.811 1.00 0.00 N ATOM 518 CA PHE A 36 -0.096 10.820 -0.261 1.00 0.00 C ATOM 519 C PHE A 36 0.959 11.478 -1.153 1.00 0.00 C ATOM 520 O PHE A 36 0.685 11.801 -2.308 1.00 0.00 O ATOM 521 CB PHE A 36 0.168 9.314 -0.206 1.00 0.00 C ATOM 522 CG PHE A 36 -0.132 8.581 -1.515 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.789 8.572 -2.516 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.320 7.940 -1.679 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.511 7.892 -3.731 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.598 7.260 -2.894 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.677 7.251 -3.894 1.00 0.00 C ATOM 0 H PHE A 36 -1.450 11.297 -1.786 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.037 11.280 0.725 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.212 9.148 0.060 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.437 8.878 0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.732 9.082 -2.387 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.052 7.948 -0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.243 7.884 -4.525 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.541 6.750 -3.024 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.889 6.734 -4.818 1.00 0.00 H new ATOM 537 N ARG A 37 2.142 11.657 -0.584 1.00 0.00 N ATOM 538 CA ARG A 37 3.238 12.270 -1.313 1.00 0.00 C ATOM 539 C ARG A 37 4.154 11.194 -1.900 1.00 0.00 C ATOM 540 O ARG A 37 3.947 10.004 -1.668 1.00 0.00 O ATOM 541 CB ARG A 37 4.059 13.189 -0.405 1.00 0.00 C ATOM 542 CG ARG A 37 3.427 14.579 -0.317 1.00 0.00 C ATOM 543 CD ARG A 37 1.931 14.484 -0.013 1.00 0.00 C ATOM 544 NE ARG A 37 1.441 15.772 0.527 1.00 0.00 N ATOM 545 CZ ARG A 37 0.150 16.046 0.760 1.00 0.00 C ATOM 546 NH1 ARG A 37 -0.788 15.126 0.500 1.00 0.00 N ATOM 547 NH2 ARG A 37 -0.203 17.242 1.251 1.00 0.00 N ATOM 0 H ARG A 37 2.365 11.388 0.374 1.00 0.00 H new ATOM 0 HA ARG A 37 2.807 12.864 -2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.129 12.754 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.076 13.271 -0.789 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.923 15.159 0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.578 15.111 -1.257 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.383 14.228 -0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.748 13.686 0.706 1.00 0.00 H new ATOM 0 HE ARG A 37 2.129 16.496 0.735 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.520 14.216 0.125 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.770 15.335 0.678 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.511 17.944 1.447 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.186 17.451 1.428 1.00 0.00 H new ATOM 561 N LYS A 38 5.147 11.651 -2.648 1.00 0.00 N ATOM 562 CA LYS A 38 6.095 10.742 -3.270 1.00 0.00 C ATOM 563 C LYS A 38 7.134 10.308 -2.233 1.00 0.00 C ATOM 564 O LYS A 38 7.963 11.110 -1.807 1.00 0.00 O ATOM 565 CB LYS A 38 6.704 11.376 -4.522 1.00 0.00 C ATOM 566 CG LYS A 38 7.804 10.488 -5.107 1.00 0.00 C ATOM 567 CD LYS A 38 8.856 11.326 -5.836 1.00 0.00 C ATOM 568 CE LYS A 38 9.023 10.859 -7.283 1.00 0.00 C ATOM 569 NZ LYS A 38 10.262 11.417 -7.868 1.00 0.00 N ATOM 0 H LYS A 38 5.316 12.639 -2.838 1.00 0.00 H new ATOM 0 HA LYS A 38 5.589 9.840 -3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.926 11.536 -5.268 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.115 12.355 -4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.278 9.917 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.366 9.767 -5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.564 12.376 -5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.810 11.253 -5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.056 9.770 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.162 11.172 -7.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.360 11.090 -8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.216 12.456 -7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.082 11.098 -7.314 1.00 0.00 H new ATOM 583 N GLY A 39 7.054 9.040 -1.858 1.00 0.00 N ATOM 584 CA GLY A 39 7.976 8.490 -0.879 1.00 0.00 C ATOM 585 C GLY A 39 7.362 8.503 0.522 1.00 0.00 C ATOM 586 O GLY A 39 7.995 8.951 1.477 1.00 0.00 O ATOM 0 H GLY A 39 6.365 8.378 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.238 7.469 -1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.900 9.068 -0.880 1.00 0.00 H new ATOM 590 N ASP A 40 6.136 8.008 0.601 1.00 0.00 N ATOM 591 CA ASP A 40 5.429 7.957 1.869 1.00 0.00 C ATOM 592 C ASP A 40 5.379 6.510 2.363 1.00 0.00 C ATOM 593 O ASP A 40 5.171 5.589 1.575 1.00 0.00 O ATOM 594 CB ASP A 40 3.990 8.456 1.718 1.00 0.00 C ATOM 595 CG ASP A 40 3.702 9.808 2.373 1.00 0.00 C ATOM 596 OD1 ASP A 40 4.240 10.029 3.480 1.00 0.00 O ATOM 597 OD2 ASP A 40 2.951 10.590 1.752 1.00 0.00 O ATOM 0 H ASP A 40 5.614 7.638 -0.193 1.00 0.00 H new ATOM 0 HA ASP A 40 5.959 8.595 2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.756 8.527 0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.317 7.712 2.144 1.00 0.00 H new ATOM 602 N VAL A 41 5.572 6.355 3.664 1.00 0.00 N ATOM 603 CA VAL A 41 5.552 5.036 4.273 1.00 0.00 C ATOM 604 C VAL A 41 4.133 4.721 4.750 1.00 0.00 C ATOM 605 O VAL A 41 3.447 5.591 5.285 1.00 0.00 O ATOM 606 CB VAL A 41 6.590 4.960 5.394 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.487 3.633 6.147 1.00 0.00 C ATOM 608 CG2 VAL A 41 8.003 5.172 4.847 1.00 0.00 C ATOM 0 H VAL A 41 5.743 7.122 4.314 1.00 0.00 H new ATOM 0 HA VAL A 41 5.827 4.275 3.543 1.00 0.00 H new ATOM 0 HB VAL A 41 6.380 5.763 6.101 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.236 3.605 6.939 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.493 3.539 6.584 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.659 2.808 5.456 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.722 5.113 5.664 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.227 4.401 4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.068 6.153 4.377 1.00 0.00 H new ATOM 618 N VAL A 42 3.734 3.475 4.540 1.00 0.00 N ATOM 619 CA VAL A 42 2.409 3.035 4.942 1.00 0.00 C ATOM 620 C VAL A 42 2.496 1.612 5.496 1.00 0.00 C ATOM 621 O VAL A 42 3.572 1.016 5.523 1.00 0.00 O ATOM 622 CB VAL A 42 1.437 3.161 3.767 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.087 4.626 3.500 1.00 0.00 C ATOM 624 CG2 VAL A 42 2.004 2.494 2.512 1.00 0.00 C ATOM 0 H VAL A 42 4.306 2.756 4.096 1.00 0.00 H new ATOM 0 HA VAL A 42 2.020 3.671 5.738 1.00 0.00 H new ATOM 0 HB VAL A 42 0.517 2.641 4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.395 4.688 2.660 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.621 5.056 4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.995 5.180 3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.293 2.598 1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.945 2.972 2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.178 1.436 2.709 1.00 0.00 H new ATOM 634 N THR A 43 1.349 1.107 5.926 1.00 0.00 N ATOM 635 CA THR A 43 1.281 -0.235 6.478 1.00 0.00 C ATOM 636 C THR A 43 0.125 -1.014 5.848 1.00 0.00 C ATOM 637 O THR A 43 -1.024 -0.577 5.901 1.00 0.00 O ATOM 638 CB THR A 43 1.175 -0.116 8.000 1.00 0.00 C ATOM 639 OG1 THR A 43 2.450 0.383 8.398 1.00 0.00 O ATOM 640 CG2 THR A 43 1.076 -1.478 8.689 1.00 0.00 C ATOM 0 H THR A 43 0.459 1.604 5.903 1.00 0.00 H new ATOM 0 HA THR A 43 2.181 -0.804 6.244 1.00 0.00 H new ATOM 0 HB THR A 43 0.302 0.484 8.257 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.469 0.492 9.372 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.003 -1.336 9.767 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.190 -2.003 8.331 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.964 -2.067 8.460 1.00 0.00 H new ATOM 648 N ILE A 44 0.469 -2.153 5.266 1.00 0.00 N ATOM 649 CA ILE A 44 -0.526 -2.997 4.626 1.00 0.00 C ATOM 650 C ILE A 44 -1.542 -3.462 5.671 1.00 0.00 C ATOM 651 O ILE A 44 -1.249 -4.343 6.478 1.00 0.00 O ATOM 652 CB ILE A 44 0.149 -4.144 3.872 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.084 -3.610 2.785 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.890 -5.116 3.308 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.288 -3.017 1.620 1.00 0.00 C ATOM 0 H ILE A 44 1.423 -2.512 5.224 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.077 -2.433 3.874 1.00 0.00 H new ATOM 0 HB ILE A 44 0.763 -4.703 4.578 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.740 -2.849 3.207 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.722 -4.415 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.384 -5.922 2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.479 -5.534 4.125 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.549 -4.586 2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.976 -2.645 0.861 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.349 -3.787 1.185 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.331 -2.196 1.983 1.00 0.00 H new ATOM 667 N LEU A 45 -2.716 -2.849 5.623 1.00 0.00 N ATOM 668 CA LEU A 45 -3.777 -3.189 6.555 1.00 0.00 C ATOM 669 C LEU A 45 -4.354 -4.558 6.188 1.00 0.00 C ATOM 670 O LEU A 45 -4.324 -5.485 6.996 1.00 0.00 O ATOM 671 CB LEU A 45 -4.824 -2.075 6.606 1.00 0.00 C ATOM 672 CG LEU A 45 -4.323 -0.704 7.067 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.338 0.391 6.733 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.968 -0.722 8.555 1.00 0.00 C ATOM 0 H LEU A 45 -2.955 -2.118 4.953 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.382 -3.270 7.568 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.258 -1.966 5.612 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.628 -2.389 7.272 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.409 -0.473 6.521 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.958 1.355 7.071 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.498 0.422 5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.282 0.177 7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.615 0.264 8.857 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.852 -0.985 9.137 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.184 -1.458 8.733 1.00 0.00 H new ATOM 686 N GLU A 46 -4.865 -4.642 4.969 1.00 0.00 N ATOM 687 CA GLU A 46 -5.447 -5.882 4.485 1.00 0.00 C ATOM 688 C GLU A 46 -4.889 -6.226 3.102 1.00 0.00 C ATOM 689 O GLU A 46 -4.082 -5.479 2.551 1.00 0.00 O ATOM 690 CB GLU A 46 -6.974 -5.795 4.453 1.00 0.00 C ATOM 691 CG GLU A 46 -7.605 -6.939 5.248 1.00 0.00 C ATOM 692 CD GLU A 46 -7.348 -6.772 6.747 1.00 0.00 C ATOM 693 OE1 GLU A 46 -7.584 -5.649 7.242 1.00 0.00 O ATOM 694 OE2 GLU A 46 -6.921 -7.772 7.364 1.00 0.00 O ATOM 0 H GLU A 46 -4.888 -3.871 4.302 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.175 -6.681 5.174 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.296 -4.839 4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.322 -5.829 3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.678 -6.968 5.060 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.196 -7.891 4.909 1.00 0.00 H new ATOM 784 N TRP A 53 -5.032 -3.040 -6.280 1.00 0.00 N ATOM 785 CA TRP A 53 -5.260 -2.051 -5.241 1.00 0.00 C ATOM 786 C TRP A 53 -4.910 -2.689 -3.895 1.00 0.00 C ATOM 787 O TRP A 53 -5.030 -3.902 -3.730 1.00 0.00 O ATOM 788 CB TRP A 53 -6.694 -1.519 -5.295 1.00 0.00 C ATOM 789 CG TRP A 53 -6.969 -0.591 -6.480 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.446 -0.916 -7.689 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.762 0.837 -6.520 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.562 0.193 -8.502 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.133 1.293 -7.768 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.278 1.714 -5.533 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.058 2.639 -8.146 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.210 3.056 -5.926 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.579 3.531 -7.179 1.00 0.00 C ATOM 0 HA TRP A 53 -4.621 -1.181 -5.391 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.382 -2.363 -5.340 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.907 -0.983 -4.370 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.707 -1.920 -7.990 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.900 0.204 -9.464 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.982 1.379 -4.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.354 2.971 -9.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.845 3.772 -5.205 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.497 4.584 -7.406 1.00 0.00 H new ATOM 808 N TYR A 54 -4.485 -1.844 -2.968 1.00 0.00 N ATOM 809 CA TYR A 54 -4.117 -2.311 -1.642 1.00 0.00 C ATOM 810 C TYR A 54 -4.581 -1.327 -0.566 1.00 0.00 C ATOM 811 O TYR A 54 -4.605 -0.118 -0.793 1.00 0.00 O ATOM 812 CB TYR A 54 -2.589 -2.379 -1.628 1.00 0.00 C ATOM 813 CG TYR A 54 -2.022 -3.723 -2.089 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.151 -4.839 -1.287 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.381 -3.821 -3.308 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.618 -6.104 -1.721 1.00 0.00 C ATOM 817 CE2 TYR A 54 -0.847 -5.086 -3.742 1.00 0.00 C ATOM 818 CZ TYR A 54 -0.992 -6.165 -2.927 1.00 0.00 C ATOM 819 OH TYR A 54 -0.488 -7.360 -3.337 1.00 0.00 O ATOM 0 H TYR A 54 -4.387 -0.838 -3.109 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.581 -3.275 -1.432 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.195 -1.591 -2.269 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.236 -2.175 -0.617 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.652 -4.763 -0.333 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.280 -2.948 -3.936 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.713 -6.985 -1.103 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.343 -5.176 -4.693 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.070 -7.254 -4.217 1.00 0.00 H new ATOM 829 N ARG A 55 -4.938 -1.882 0.583 1.00 0.00 N ATOM 830 CA ARG A 55 -5.400 -1.068 1.695 1.00 0.00 C ATOM 831 C ARG A 55 -4.282 -0.892 2.725 1.00 0.00 C ATOM 832 O ARG A 55 -3.896 -1.848 3.396 1.00 0.00 O ATOM 833 CB ARG A 55 -6.615 -1.704 2.375 1.00 0.00 C ATOM 834 CG ARG A 55 -7.300 -0.709 3.315 1.00 0.00 C ATOM 835 CD ARG A 55 -8.691 -1.204 3.716 1.00 0.00 C ATOM 836 NE ARG A 55 -8.814 -1.223 5.191 1.00 0.00 N ATOM 837 CZ ARG A 55 -9.815 -1.819 5.853 1.00 0.00 C ATOM 838 NH1 ARG A 55 -10.786 -2.448 5.176 1.00 0.00 N ATOM 839 NH2 ARG A 55 -9.846 -1.787 7.192 1.00 0.00 N ATOM 0 H ARG A 55 -4.917 -2.885 0.768 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.688 -0.095 1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.324 -2.043 1.619 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.303 -2.585 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.690 -0.566 4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.382 0.262 2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.455 -0.555 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.860 -2.204 3.315 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.092 -0.753 5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.763 -2.473 4.157 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.548 -2.902 5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.107 -1.309 7.708 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.608 -2.241 7.695 1.00 0.00 H new ATOM 853 N VAL A 56 -3.794 0.336 2.816 1.00 0.00 N ATOM 854 CA VAL A 56 -2.728 0.649 3.753 1.00 0.00 C ATOM 855 C VAL A 56 -3.163 1.815 4.643 1.00 0.00 C ATOM 856 O VAL A 56 -4.240 2.377 4.453 1.00 0.00 O ATOM 857 CB VAL A 56 -1.430 0.929 2.993 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.153 -0.163 1.958 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.466 2.311 2.336 1.00 0.00 C ATOM 0 H VAL A 56 -4.117 1.126 2.257 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.531 -0.202 4.405 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.612 0.922 3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.225 0.061 1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.062 -1.126 2.461 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.974 -0.203 1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.531 2.485 1.802 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.299 2.359 1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.593 3.075 3.103 1.00 0.00 H new ATOM 869 N LYS A 57 -2.303 2.143 5.596 1.00 0.00 N ATOM 870 CA LYS A 57 -2.586 3.232 6.516 1.00 0.00 C ATOM 871 C LYS A 57 -1.456 4.261 6.443 1.00 0.00 C ATOM 872 O LYS A 57 -0.292 3.927 6.658 1.00 0.00 O ATOM 873 CB LYS A 57 -2.834 2.691 7.926 1.00 0.00 C ATOM 874 CG LYS A 57 -3.245 3.815 8.880 1.00 0.00 C ATOM 875 CD LYS A 57 -2.747 3.538 10.299 1.00 0.00 C ATOM 876 CE LYS A 57 -3.277 4.585 11.280 1.00 0.00 C ATOM 877 NZ LYS A 57 -4.424 4.046 12.045 1.00 0.00 N ATOM 0 H LYS A 57 -1.410 1.674 5.751 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.504 3.744 6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.615 1.931 7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.931 2.206 8.297 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.839 4.763 8.527 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.330 3.914 8.884 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.068 2.545 10.613 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.657 3.540 10.313 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.484 4.884 11.965 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.583 5.479 10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.771 4.770 12.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.186 3.783 11.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.121 3.206 12.579 1.00 0.00 H new ATOM 891 N HIS A 58 -1.840 5.492 6.139 1.00 0.00 N ATOM 892 CA HIS A 58 -0.874 6.573 6.035 1.00 0.00 C ATOM 893 C HIS A 58 -0.328 6.909 7.424 1.00 0.00 C ATOM 894 O HIS A 58 -1.093 7.212 8.339 1.00 0.00 O ATOM 895 CB HIS A 58 -1.488 7.784 5.330 1.00 0.00 C ATOM 896 CG HIS A 58 -0.500 8.591 4.522 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.424 9.444 5.102 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.299 8.665 3.175 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.141 10.001 4.137 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.691 9.518 2.944 1.00 0.00 N ATOM 0 H HIS A 58 -2.807 5.765 5.961 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.032 6.256 5.419 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.286 7.442 4.672 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.946 8.432 6.077 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.852 8.121 2.423 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.942 10.713 4.272 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.055 9.771 2.025 1.00 0.00 H new ATOM 908 N HIS A 59 0.990 6.845 7.538 1.00 0.00 N ATOM 909 CA HIS A 59 1.647 7.139 8.800 1.00 0.00 C ATOM 910 C HIS A 59 1.314 8.568 9.231 1.00 0.00 C ATOM 911 O HIS A 59 0.471 8.778 10.102 1.00 0.00 O ATOM 912 CB HIS A 59 3.153 6.885 8.701 1.00 0.00 C ATOM 913 CG HIS A 59 3.959 7.531 9.802 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.133 6.948 11.045 1.00 0.00 N ATOM 915 CD2 HIS A 59 4.635 8.715 9.834 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.882 7.753 11.784 1.00 0.00 C ATOM 917 NE2 HIS A 59 5.192 8.848 11.032 1.00 0.00 N ATOM 0 H HIS A 59 1.621 6.594 6.777 1.00 0.00 H new ATOM 0 HA HIS A 59 1.274 6.467 9.573 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.331 5.810 8.717 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.511 7.253 7.739 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.705 9.424 9.023 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.193 7.574 12.803 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.758 9.639 11.339 1.00 0.00 H new ATOM 925 N THR A 60 1.995 9.515 8.602 1.00 0.00 N ATOM 926 CA THR A 60 1.782 10.919 8.910 1.00 0.00 C ATOM 927 C THR A 60 0.285 11.234 8.960 1.00 0.00 C ATOM 928 O THR A 60 -0.241 11.599 10.010 1.00 0.00 O ATOM 929 CB THR A 60 2.543 11.751 7.876 1.00 0.00 C ATOM 930 OG1 THR A 60 3.912 11.441 8.120 1.00 0.00 O ATOM 931 CG2 THR A 60 2.447 13.254 8.147 1.00 0.00 C ATOM 0 H THR A 60 2.694 9.338 7.881 1.00 0.00 H new ATOM 0 HA THR A 60 2.168 11.169 9.898 1.00 0.00 H new ATOM 0 HB THR A 60 2.154 11.536 6.881 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.477 11.937 7.491 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.004 13.798 7.384 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.402 13.562 8.122 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.866 13.474 9.129 1.00 0.00 H new ATOM 939 N SER A 61 -0.358 11.080 7.812 1.00 0.00 N ATOM 940 CA SER A 61 -1.783 11.343 7.712 1.00 0.00 C ATOM 941 C SER A 61 -2.529 10.620 8.835 1.00 0.00 C ATOM 942 O SER A 61 -3.236 11.249 9.621 1.00 0.00 O ATOM 943 CB SER A 61 -2.328 10.910 6.349 1.00 0.00 C ATOM 944 OG SER A 61 -2.797 12.018 5.585 1.00 0.00 O ATOM 0 H SER A 61 0.082 10.776 6.943 1.00 0.00 H new ATOM 0 HA SER A 61 -1.940 12.417 7.813 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.546 10.392 5.794 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.141 10.199 6.493 1.00 0.00 H new ATOM 0 HG SER A 61 -2.986 11.727 4.669 1.00 0.00 H new ATOM 950 N GLY A 62 -2.345 9.308 8.876 1.00 0.00 N ATOM 951 CA GLY A 62 -2.992 8.493 9.891 1.00 0.00 C ATOM 952 C GLY A 62 -4.365 8.014 9.415 1.00 0.00 C ATOM 953 O GLY A 62 -5.157 7.505 10.207 1.00 0.00 O ATOM 0 H GLY A 62 -1.757 8.789 8.223 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.365 7.634 10.127 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.102 9.069 10.810 1.00 0.00 H new ATOM 957 N GLN A 63 -4.605 8.193 8.125 1.00 0.00 N ATOM 958 CA GLN A 63 -5.869 7.785 7.535 1.00 0.00 C ATOM 959 C GLN A 63 -5.717 6.431 6.840 1.00 0.00 C ATOM 960 O GLN A 63 -4.634 5.848 6.838 1.00 0.00 O ATOM 961 CB GLN A 63 -6.387 8.846 6.562 1.00 0.00 C ATOM 962 CG GLN A 63 -6.161 10.255 7.115 1.00 0.00 C ATOM 963 CD GLN A 63 -6.386 11.311 6.031 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.453 11.425 5.451 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.324 12.076 5.792 1.00 0.00 N ATOM 0 H GLN A 63 -3.946 8.615 7.471 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.604 7.681 8.333 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.880 8.743 5.602 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.450 8.689 6.380 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.839 10.435 7.950 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.146 10.339 7.504 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.460 11.927 6.314 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.373 12.811 5.087 1.00 0.00 H new ATOM 974 N GLU A 64 -6.819 5.970 6.266 1.00 0.00 N ATOM 975 CA GLU A 64 -6.822 4.695 5.569 1.00 0.00 C ATOM 976 C GLU A 64 -7.587 4.813 4.250 1.00 0.00 C ATOM 977 O GLU A 64 -8.749 5.218 4.236 1.00 0.00 O ATOM 978 CB GLU A 64 -7.413 3.591 6.449 1.00 0.00 C ATOM 979 CG GLU A 64 -6.520 3.318 7.661 1.00 0.00 C ATOM 980 CD GLU A 64 -7.310 2.640 8.782 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.187 1.818 8.441 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.018 2.959 9.955 1.00 0.00 O ATOM 0 H GLU A 64 -7.715 6.457 6.269 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.791 4.423 5.345 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.408 3.882 6.785 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.528 2.678 5.865 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.684 2.684 7.366 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.097 4.255 8.024 1.00 0.00 H new ATOM 989 N GLY A 65 -6.905 4.453 3.172 1.00 0.00 N ATOM 990 CA GLY A 65 -7.506 4.513 1.851 1.00 0.00 C ATOM 991 C GLY A 65 -6.949 3.414 0.944 1.00 0.00 C ATOM 992 O GLY A 65 -6.023 2.700 1.326 1.00 0.00 O ATOM 0 H GLY A 65 -5.941 4.119 3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.588 4.407 1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.315 5.489 1.405 1.00 0.00 H new ATOM 996 N LEU A 66 -7.537 3.312 -0.239 1.00 0.00 N ATOM 997 CA LEU A 66 -7.111 2.312 -1.203 1.00 0.00 C ATOM 998 C LEU A 66 -5.924 2.853 -2.001 1.00 0.00 C ATOM 999 O LEU A 66 -5.971 3.972 -2.511 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.289 1.872 -2.074 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.400 1.100 -1.360 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.651 1.003 -2.236 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.908 -0.276 -0.909 1.00 0.00 C ATOM 0 H LEU A 66 -8.305 3.906 -0.552 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.768 1.412 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.727 2.759 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.905 1.251 -2.883 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.678 1.653 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.425 0.449 -1.705 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -11.014 2.005 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.406 0.485 -3.163 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.717 -0.804 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.586 -0.850 -1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.070 -0.156 -0.223 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.886 2.034 -2.086 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.688 2.416 -2.814 1.00 0.00 C ATOM 1017 C LEU A 67 -3.552 1.538 -4.060 1.00 0.00 C ATOM 1018 O LEU A 67 -3.951 0.375 -4.051 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.465 2.372 -1.894 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.733 3.699 -1.689 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.819 3.638 -0.464 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.971 4.106 -2.952 1.00 0.00 C ATOM 0 H LEU A 67 -4.850 1.107 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.763 3.448 -3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.781 2.000 -0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.757 1.648 -2.297 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.477 4.473 -1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.311 4.594 -0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.415 3.427 0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.079 2.849 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.460 5.053 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.238 3.338 -3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.672 4.218 -3.779 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.987 2.130 -5.102 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.793 1.416 -6.353 1.00 0.00 C ATOM 1036 C ALA A 68 -1.623 0.442 -6.204 1.00 0.00 C ATOM 1037 O ALA A 68 -0.524 0.840 -5.822 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.574 2.422 -7.485 1.00 0.00 C ATOM 0 H ALA A 68 -2.657 3.095 -5.106 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.678 0.831 -6.603 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.428 1.887 -8.424 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.446 3.071 -7.569 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.692 3.025 -7.270 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.899 -0.816 -6.513 1.00 0.00 N ATOM 1045 CA ALA A 69 -0.883 -1.851 -6.418 1.00 0.00 C ATOM 1046 C ALA A 69 0.246 -1.543 -7.404 1.00 0.00 C ATOM 1047 O ALA A 69 1.336 -2.103 -7.300 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.521 -3.218 -6.671 1.00 0.00 C ATOM 0 H ALA A 69 -2.812 -1.143 -6.830 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.451 -1.874 -5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.759 -3.994 -6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.296 -3.401 -5.927 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.963 -3.234 -7.667 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.054 -0.653 -8.338 1.00 0.00 N ATOM 1055 CA GLY A 70 0.922 -0.264 -9.342 1.00 0.00 C ATOM 1056 C GLY A 70 1.483 1.130 -9.050 1.00 0.00 C ATOM 1057 O GLY A 70 1.778 1.889 -9.971 1.00 0.00 O ATOM 0 H GLY A 70 -0.959 -0.190 -8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.735 -0.990 -9.365 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.458 -0.274 -10.328 1.00 0.00 H new ATOM 1061 N ALA A 71 1.613 1.423 -7.764 1.00 0.00 N ATOM 1062 CA ALA A 71 2.133 2.711 -7.340 1.00 0.00 C ATOM 1063 C ALA A 71 2.760 2.571 -5.951 1.00 0.00 C ATOM 1064 O ALA A 71 2.854 3.546 -5.207 1.00 0.00 O ATOM 1065 CB ALA A 71 1.010 3.751 -7.370 1.00 0.00 C ATOM 0 H ALA A 71 1.367 0.790 -7.003 1.00 0.00 H new ATOM 0 HA ALA A 71 2.912 3.053 -8.021 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.401 4.718 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.618 3.834 -8.384 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.211 3.443 -6.696 1.00 0.00 H new ATOM 1071 N LEU A 72 3.172 1.350 -5.644 1.00 0.00 N ATOM 1072 CA LEU A 72 3.787 1.069 -4.358 1.00 0.00 C ATOM 1073 C LEU A 72 5.124 0.359 -4.581 1.00 0.00 C ATOM 1074 O LEU A 72 5.347 -0.235 -5.634 1.00 0.00 O ATOM 1075 CB LEU A 72 2.822 0.293 -3.460 1.00 0.00 C ATOM 1076 CG LEU A 72 1.493 0.985 -3.148 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.489 -0.001 -2.548 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.707 2.204 -2.248 1.00 0.00 C ATOM 0 H LEU A 72 3.092 0.544 -6.264 1.00 0.00 H new ATOM 0 HA LEU A 72 4.002 1.997 -3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.608 -0.665 -3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.327 0.078 -2.518 1.00 0.00 H new ATOM 0 HG LEU A 72 1.069 1.347 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.447 0.516 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.304 -0.809 -3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.893 -0.414 -1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.747 2.677 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.165 1.888 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.362 2.916 -2.750 1.00 0.00 H new ATOM 1090 N ARG A 73 5.979 0.445 -3.572 1.00 0.00 N ATOM 1091 CA ARG A 73 7.288 -0.181 -3.645 1.00 0.00 C ATOM 1092 C ARG A 73 7.652 -0.808 -2.297 1.00 0.00 C ATOM 1093 O ARG A 73 6.970 -0.582 -1.299 1.00 0.00 O ATOM 1094 CB ARG A 73 8.364 0.834 -4.035 1.00 0.00 C ATOM 1095 CG ARG A 73 8.553 1.881 -2.935 1.00 0.00 C ATOM 1096 CD ARG A 73 10.003 1.907 -2.447 1.00 0.00 C ATOM 1097 NE ARG A 73 10.436 3.304 -2.221 1.00 0.00 N ATOM 1098 CZ ARG A 73 10.928 4.102 -3.178 1.00 0.00 C ATOM 1099 NH1 ARG A 73 11.053 3.647 -4.432 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.296 5.356 -2.882 1.00 0.00 N ATOM 0 H ARG A 73 5.790 0.939 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 73 7.243 -0.956 -4.410 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.307 0.318 -4.217 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.085 1.326 -4.967 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.275 2.865 -3.313 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.888 1.660 -2.100 1.00 0.00 H new ATOM 0 HD2 ARG A 73 10.095 1.335 -1.524 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.652 1.431 -3.183 1.00 0.00 H new ATOM 0 HE ARG A 73 10.355 3.683 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 73 10.773 2.693 -4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 73 11.428 4.255 -5.160 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.202 5.703 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 73 11.671 5.963 -3.611 1.00 0.00 H new ATOM 1114 N GLU A 74 8.726 -1.583 -2.312 1.00 0.00 N ATOM 1115 CA GLU A 74 9.189 -2.244 -1.104 1.00 0.00 C ATOM 1116 C GLU A 74 10.200 -1.360 -0.370 1.00 0.00 C ATOM 1117 O GLU A 74 11.296 -1.116 -0.871 1.00 0.00 O ATOM 1118 CB GLU A 74 9.790 -3.614 -1.424 1.00 0.00 C ATOM 1119 CG GLU A 74 9.687 -4.553 -0.220 1.00 0.00 C ATOM 1120 CD GLU A 74 10.776 -5.627 -0.268 1.00 0.00 C ATOM 1121 OE1 GLU A 74 10.562 -6.620 -0.997 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.797 -5.431 0.426 1.00 0.00 O ATOM 0 H GLU A 74 9.289 -1.768 -3.142 1.00 0.00 H new ATOM 0 HA GLU A 74 8.332 -2.404 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.272 -4.052 -2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.835 -3.498 -1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.778 -3.979 0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.705 -5.026 -0.206 1.00 0.00 H new ATOM 1129 N ARG A 75 9.795 -0.905 0.807 1.00 0.00 N ATOM 1130 CA ARG A 75 10.651 -0.053 1.615 1.00 0.00 C ATOM 1131 C ARG A 75 12.034 -0.688 1.773 1.00 0.00 C ATOM 1132 O ARG A 75 12.152 -1.908 1.879 1.00 0.00 O ATOM 1133 CB ARG A 75 10.044 0.182 3.000 1.00 0.00 C ATOM 1134 CG ARG A 75 11.021 0.934 3.906 1.00 0.00 C ATOM 1135 CD ARG A 75 10.316 1.458 5.158 1.00 0.00 C ATOM 1136 NE ARG A 75 11.249 2.283 5.957 1.00 0.00 N ATOM 1137 CZ ARG A 75 12.271 1.787 6.667 1.00 0.00 C ATOM 1138 NH1 ARG A 75 12.498 0.467 6.682 1.00 0.00 N ATOM 1139 NH2 ARG A 75 13.066 2.612 7.362 1.00 0.00 N ATOM 0 H ARG A 75 8.885 -1.110 1.220 1.00 0.00 H new ATOM 0 HA ARG A 75 10.743 0.905 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.120 0.751 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 75 9.784 -0.774 3.454 1.00 0.00 H new ATOM 0 HG2 ARG A 75 11.838 0.272 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.463 1.766 3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.446 2.050 4.874 1.00 0.00 H new ATOM 0 HD3 ARG A 75 9.952 0.623 5.757 1.00 0.00 H new ATOM 0 HE ARG A 75 11.105 3.293 5.968 1.00 0.00 H new ATOM 0 HH11 ARG A 75 11.893 -0.161 6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 75 13.276 0.089 7.223 1.00 0.00 H new ATOM 0 HH21 ARG A 75 12.893 3.617 7.350 1.00 0.00 H new ATOM 0 HH22 ARG A 75 13.844 2.235 7.903 1.00 0.00 H new