USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 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 172:sc= -0.514! USER MOD Set 1.2: A 63 GLN : amide:sc= -0.815! K(o=-1.3!,f=2.1) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0977 X(o=-0.098,f=0) USER MOD Single : A 20 CYS SG : rot -131:sc= 0.895 USER MOD Single : A 22 THR OG1 : rot 139:sc= 2.02 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 5:sc= 0.103 USER MOD Single : A 26 HIS : no HD1:sc= -2.63! C(o=-2.6!,f=-3.6!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0198 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= -0.0314 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= -4.34 K(o=-4.3,f=-8.9!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.336 -8.471 -1.012 1.00 0.00 N ATOM 184 CA TRP A 14 2.698 -7.845 0.248 1.00 0.00 C ATOM 185 C TRP A 14 1.659 -8.253 1.294 1.00 0.00 C ATOM 186 O TRP A 14 0.457 -8.151 1.054 1.00 0.00 O ATOM 187 CB TRP A 14 2.823 -6.328 0.091 1.00 0.00 C ATOM 188 CG TRP A 14 4.028 -5.886 -0.742 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.297 -6.306 -0.645 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.026 -4.915 -1.810 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.109 -5.680 -1.568 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.312 -4.807 -2.299 1.00 0.00 C ATOM 193 CE3 TRP A 14 2.972 -4.154 -2.345 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.664 -3.947 -3.347 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.340 -3.300 -3.392 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.630 -3.179 -3.895 1.00 0.00 C ATOM 0 HA TRP A 14 3.679 -8.185 0.580 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.914 -5.945 -0.372 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.892 -5.875 1.080 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.641 -7.042 0.067 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.110 -5.830 -1.691 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.959 -4.223 -1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.678 -3.880 -3.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.567 -2.693 -3.840 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.834 -2.495 -4.706 1.00 0.00 H new ATOM 207 N ALA A 15 2.161 -8.707 2.434 1.00 0.00 N ATOM 208 CA ALA A 15 1.291 -9.131 3.518 1.00 0.00 C ATOM 209 C ALA A 15 0.848 -7.906 4.320 1.00 0.00 C ATOM 210 O ALA A 15 1.394 -6.817 4.149 1.00 0.00 O ATOM 211 CB ALA A 15 2.019 -10.163 4.382 1.00 0.00 C ATOM 0 H ALA A 15 3.159 -8.790 2.630 1.00 0.00 H new ATOM 0 HA ALA A 15 0.393 -9.609 3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.367 -10.481 5.195 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.285 -11.026 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.924 -9.718 4.796 1.00 0.00 H new ATOM 217 N PRO A 16 -0.163 -8.131 5.201 1.00 0.00 N ATOM 218 CA PRO A 16 -0.685 -7.058 6.031 1.00 0.00 C ATOM 219 C PRO A 16 0.281 -6.727 7.170 1.00 0.00 C ATOM 220 O PRO A 16 0.468 -7.529 8.083 1.00 0.00 O ATOM 221 CB PRO A 16 -2.033 -7.561 6.522 1.00 0.00 C ATOM 222 CG PRO A 16 -2.009 -9.069 6.332 1.00 0.00 C ATOM 223 CD PRO A 16 -0.834 -9.407 5.431 1.00 0.00 C ATOM 0 HA PRO A 16 -0.799 -6.121 5.486 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.189 -7.302 7.569 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.848 -7.109 5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.910 -9.573 7.293 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.943 -9.412 5.886 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.166 -10.126 5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.169 -9.853 4.494 1.00 0.00 H new ATOM 231 N GLY A 17 0.868 -5.543 7.080 1.00 0.00 N ATOM 232 CA GLY A 17 1.810 -5.095 8.092 1.00 0.00 C ATOM 233 C GLY A 17 3.124 -4.640 7.455 1.00 0.00 C ATOM 234 O GLY A 17 3.959 -4.025 8.117 1.00 0.00 O ATOM 0 H GLY A 17 0.710 -4.880 6.322 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.374 -4.274 8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.004 -5.904 8.797 1.00 0.00 H new ATOM 238 N THR A 18 3.267 -4.959 6.177 1.00 0.00 N ATOM 239 CA THR A 18 4.466 -4.591 5.443 1.00 0.00 C ATOM 240 C THR A 18 4.429 -3.107 5.073 1.00 0.00 C ATOM 241 O THR A 18 3.367 -2.563 4.775 1.00 0.00 O ATOM 242 CB THR A 18 4.581 -5.517 4.230 1.00 0.00 C ATOM 243 OG1 THR A 18 5.119 -6.723 4.765 1.00 0.00 O ATOM 244 CG2 THR A 18 5.642 -5.046 3.233 1.00 0.00 C ATOM 0 H THR A 18 2.572 -5.468 5.631 1.00 0.00 H new ATOM 0 HA THR A 18 5.359 -4.720 6.054 1.00 0.00 H new ATOM 0 HB THR A 18 3.615 -5.581 3.729 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.225 -7.381 4.046 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.683 -5.738 2.392 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.385 -4.050 2.872 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.614 -5.014 3.724 1.00 0.00 H new ATOM 252 N GLN A 19 5.603 -2.493 5.103 1.00 0.00 N ATOM 253 CA GLN A 19 5.719 -1.082 4.775 1.00 0.00 C ATOM 254 C GLN A 19 6.049 -0.908 3.291 1.00 0.00 C ATOM 255 O GLN A 19 7.102 -1.345 2.830 1.00 0.00 O ATOM 256 CB GLN A 19 6.769 -0.399 5.653 1.00 0.00 C ATOM 257 CG GLN A 19 6.305 -0.332 7.110 1.00 0.00 C ATOM 258 CD GLN A 19 7.118 0.698 7.897 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.337 0.720 7.867 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.376 1.548 8.602 1.00 0.00 N ATOM 0 H GLN A 19 6.482 -2.947 5.350 1.00 0.00 H new ATOM 0 HA GLN A 19 4.760 -0.603 4.973 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.710 -0.945 5.592 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.960 0.608 5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.247 -0.071 7.147 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.408 -1.313 7.574 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.359 1.474 8.583 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.824 2.273 9.162 1.00 0.00 H new ATOM 269 N CYS A 20 5.129 -0.268 2.584 1.00 0.00 N ATOM 270 CA CYS A 20 5.308 -0.031 1.162 1.00 0.00 C ATOM 271 C CYS A 20 5.536 1.467 0.950 1.00 0.00 C ATOM 272 O CYS A 20 5.096 2.285 1.756 1.00 0.00 O ATOM 273 CB CYS A 20 4.121 -0.549 0.348 1.00 0.00 C ATOM 274 SG CYS A 20 3.883 -2.337 0.656 1.00 0.00 S ATOM 0 H CYS A 20 4.257 0.094 2.970 1.00 0.00 H new ATOM 0 HA CYS A 20 6.177 -0.584 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.218 -0.002 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.294 -0.374 -0.714 1.00 0.00 H new ATOM 0 HG CYS A 20 3.767 -2.961 -0.478 1.00 0.00 H new ATOM 280 N ILE A 21 6.223 1.780 -0.139 1.00 0.00 N ATOM 281 CA ILE A 21 6.514 3.165 -0.467 1.00 0.00 C ATOM 282 C ILE A 21 5.792 3.541 -1.763 1.00 0.00 C ATOM 283 O ILE A 21 5.601 2.697 -2.638 1.00 0.00 O ATOM 284 CB ILE A 21 8.025 3.398 -0.516 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.728 2.684 0.640 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.349 4.893 -0.548 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.057 3.011 1.976 1.00 0.00 C ATOM 0 H ILE A 21 6.586 1.098 -0.805 1.00 0.00 H new ATOM 0 HA ILE A 21 6.137 3.828 0.312 1.00 0.00 H new ATOM 0 HB ILE A 21 8.407 2.966 -1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.708 1.607 0.473 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.776 2.982 0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.430 5.030 -0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.897 5.344 -1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.951 5.371 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.576 2.491 2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.100 4.086 2.151 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.016 2.690 1.949 1.00 0.00 H new ATOM 299 N THR A 22 5.410 4.807 -1.845 1.00 0.00 N ATOM 300 CA THR A 22 4.713 5.304 -3.019 1.00 0.00 C ATOM 301 C THR A 22 5.711 5.637 -4.130 1.00 0.00 C ATOM 302 O THR A 22 6.730 6.280 -3.883 1.00 0.00 O ATOM 303 CB THR A 22 3.860 6.499 -2.591 1.00 0.00 C ATOM 304 OG1 THR A 22 4.749 7.303 -1.820 1.00 0.00 O ATOM 305 CG2 THR A 22 2.759 6.109 -1.603 1.00 0.00 C ATOM 0 H THR A 22 5.570 5.504 -1.117 1.00 0.00 H new ATOM 0 HA THR A 22 4.050 4.546 -3.436 1.00 0.00 H new ATOM 0 HB THR A 22 3.411 6.958 -3.472 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.613 8.247 -2.044 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.183 6.994 -1.332 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.099 5.374 -2.065 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.209 5.680 -0.707 1.00 0.00 H new ATOM 313 N LYS A 23 5.382 5.184 -5.331 1.00 0.00 N ATOM 314 CA LYS A 23 6.237 5.425 -6.481 1.00 0.00 C ATOM 315 C LYS A 23 6.090 6.882 -6.923 1.00 0.00 C ATOM 316 O LYS A 23 7.045 7.486 -7.409 1.00 0.00 O ATOM 317 CB LYS A 23 5.941 4.413 -7.590 1.00 0.00 C ATOM 318 CG LYS A 23 6.700 3.105 -7.356 1.00 0.00 C ATOM 319 CD LYS A 23 7.602 2.774 -8.546 1.00 0.00 C ATOM 320 CE LYS A 23 7.010 1.637 -9.382 1.00 0.00 C ATOM 321 NZ LYS A 23 7.975 0.521 -9.497 1.00 0.00 N ATOM 0 H LYS A 23 4.536 4.652 -5.533 1.00 0.00 H new ATOM 0 HA LYS A 23 7.284 5.276 -6.216 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.870 4.214 -7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.223 4.833 -8.555 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.302 3.187 -6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.991 2.293 -7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.729 3.660 -9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.592 2.491 -8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.088 1.282 -8.922 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.750 2.005 -10.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.557 -0.242 -10.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.845 0.860 -9.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.202 0.160 -8.549 1.00 0.00 H new ATOM 335 N CYS A 24 4.886 7.404 -6.739 1.00 0.00 N ATOM 336 CA CYS A 24 4.602 8.779 -7.113 1.00 0.00 C ATOM 337 C CYS A 24 3.806 9.431 -5.981 1.00 0.00 C ATOM 338 O CYS A 24 3.479 8.777 -4.991 1.00 0.00 O ATOM 339 CB CYS A 24 3.863 8.861 -8.450 1.00 0.00 C ATOM 340 SG CYS A 24 4.992 8.411 -9.818 1.00 0.00 S ATOM 0 H CYS A 24 4.096 6.900 -6.336 1.00 0.00 H new ATOM 0 HA CYS A 24 5.538 9.319 -7.256 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.003 8.191 -8.441 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.479 9.870 -8.601 1.00 0.00 H new ATOM 0 HG CYS A 24 6.136 8.033 -9.330 1.00 0.00 H new ATOM 346 N GLU A 25 3.517 10.711 -6.163 1.00 0.00 N ATOM 347 CA GLU A 25 2.766 11.458 -5.169 1.00 0.00 C ATOM 348 C GLU A 25 1.306 11.601 -5.604 1.00 0.00 C ATOM 349 O GLU A 25 1.024 11.808 -6.783 1.00 0.00 O ATOM 350 CB GLU A 25 3.400 12.827 -4.917 1.00 0.00 C ATOM 351 CG GLU A 25 3.240 13.738 -6.135 1.00 0.00 C ATOM 352 CD GLU A 25 4.537 14.496 -6.427 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.360 13.941 -7.187 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.677 15.613 -5.883 1.00 0.00 O ATOM 0 H GLU A 25 3.790 11.250 -6.985 1.00 0.00 H new ATOM 0 HA GLU A 25 2.792 10.904 -4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.936 13.292 -4.047 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.458 12.705 -4.686 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.959 13.143 -7.004 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.432 14.448 -5.959 1.00 0.00 H new ATOM 361 N HIS A 26 0.417 11.486 -4.629 1.00 0.00 N ATOM 362 CA HIS A 26 -1.007 11.601 -4.896 1.00 0.00 C ATOM 363 C HIS A 26 -1.616 12.667 -3.984 1.00 0.00 C ATOM 364 O HIS A 26 -1.787 12.441 -2.787 1.00 0.00 O ATOM 365 CB HIS A 26 -1.696 10.241 -4.763 1.00 0.00 C ATOM 366 CG HIS A 26 -2.776 9.997 -5.789 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.679 10.433 -7.099 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.977 9.357 -5.684 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.777 10.068 -7.744 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.580 9.402 -6.865 1.00 0.00 N ATOM 0 H HIS A 26 0.655 11.314 -3.652 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.163 11.923 -5.926 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.945 9.455 -4.847 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.131 10.161 -3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.370 8.893 -4.791 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.998 10.263 -8.783 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.494 9.004 -7.080 1.00 0.00 H new ATOM 378 N THR A 27 -1.928 13.806 -4.584 1.00 0.00 N ATOM 379 CA THR A 27 -2.516 14.907 -3.841 1.00 0.00 C ATOM 380 C THR A 27 -4.043 14.840 -3.905 1.00 0.00 C ATOM 381 O THR A 27 -4.723 15.151 -2.928 1.00 0.00 O ATOM 382 CB THR A 27 -1.941 16.212 -4.396 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.261 16.169 -5.784 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.411 16.237 -4.367 1.00 0.00 C ATOM 0 H THR A 27 -1.785 13.990 -5.577 1.00 0.00 H new ATOM 0 HA THR A 27 -2.264 14.848 -2.782 1.00 0.00 H new ATOM 0 HB THR A 27 -2.329 17.053 -3.821 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.926 16.979 -6.222 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.055 17.184 -4.772 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.065 16.128 -3.339 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.022 15.416 -4.970 1.00 0.00 H new ATOM 392 N ARG A 28 -4.537 14.432 -5.065 1.00 0.00 N ATOM 393 CA ARG A 28 -5.971 14.320 -5.269 1.00 0.00 C ATOM 394 C ARG A 28 -6.335 12.902 -5.710 1.00 0.00 C ATOM 395 O ARG A 28 -6.335 12.599 -6.903 1.00 0.00 O ATOM 396 CB ARG A 28 -6.457 15.316 -6.324 1.00 0.00 C ATOM 397 CG ARG A 28 -6.157 16.755 -5.899 1.00 0.00 C ATOM 398 CD ARG A 28 -7.448 17.509 -5.571 1.00 0.00 C ATOM 399 NE ARG A 28 -7.379 18.053 -4.196 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.294 18.878 -3.668 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.353 19.258 -4.396 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.151 19.322 -2.412 1.00 0.00 N ATOM 0 H ARG A 28 -3.970 14.175 -5.873 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.459 14.546 -4.321 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.973 15.106 -7.278 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.529 15.194 -6.477 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.502 16.752 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.623 17.270 -6.697 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.597 18.319 -6.285 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.304 16.840 -5.664 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.586 17.783 -3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.463 18.919 -5.352 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.049 19.886 -3.994 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.346 19.032 -1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.848 19.950 -2.011 1.00 0.00 H new ATOM 416 N PRO A 29 -6.646 12.047 -4.699 1.00 0.00 N ATOM 417 CA PRO A 29 -7.011 10.667 -4.971 1.00 0.00 C ATOM 418 C PRO A 29 -8.432 10.576 -5.531 1.00 0.00 C ATOM 419 O PRO A 29 -9.130 11.584 -5.629 1.00 0.00 O ATOM 420 CB PRO A 29 -6.849 9.948 -3.642 1.00 0.00 C ATOM 421 CG PRO A 29 -6.849 11.033 -2.578 1.00 0.00 C ATOM 422 CD PRO A 29 -6.657 12.370 -3.276 1.00 0.00 C ATOM 0 HA PRO A 29 -6.384 10.209 -5.735 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.662 9.241 -3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.921 9.377 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.787 11.023 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.050 10.861 -1.857 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.463 13.063 -3.033 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.725 12.846 -2.971 1.00 0.00 H new ATOM 430 N LYS A 30 -8.818 9.359 -5.883 1.00 0.00 N ATOM 431 CA LYS A 30 -10.144 9.123 -6.430 1.00 0.00 C ATOM 432 C LYS A 30 -11.195 9.466 -5.374 1.00 0.00 C ATOM 433 O LYS A 30 -10.855 9.800 -4.240 1.00 0.00 O ATOM 434 CB LYS A 30 -10.255 7.695 -6.968 1.00 0.00 C ATOM 435 CG LYS A 30 -10.480 7.695 -8.481 1.00 0.00 C ATOM 436 CD LYS A 30 -11.446 6.581 -8.892 1.00 0.00 C ATOM 437 CE LYS A 30 -10.941 5.850 -10.138 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.124 4.388 -9.991 1.00 0.00 N ATOM 0 H LYS A 30 -8.236 8.525 -5.800 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.326 9.776 -7.284 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.346 7.142 -6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.079 7.180 -6.474 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.879 8.660 -8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.527 7.563 -8.994 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.560 5.873 -8.072 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.432 7.003 -9.088 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.479 6.203 -11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.887 6.076 -10.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.776 3.907 -10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.591 4.053 -9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.134 4.176 -9.861 1.00 0.00 H new ATOM 452 N PRO A 31 -12.485 9.369 -5.794 1.00 0.00 N ATOM 453 CA PRO A 31 -13.589 9.665 -4.896 1.00 0.00 C ATOM 454 C PRO A 31 -13.796 8.533 -3.889 1.00 0.00 C ATOM 455 O PRO A 31 -14.533 7.585 -4.157 1.00 0.00 O ATOM 456 CB PRO A 31 -14.789 9.878 -5.805 1.00 0.00 C ATOM 457 CG PRO A 31 -14.422 9.240 -7.135 1.00 0.00 C ATOM 458 CD PRO A 31 -12.926 8.976 -7.129 1.00 0.00 C ATOM 0 HA PRO A 31 -13.408 10.548 -4.284 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.684 9.418 -5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.003 10.940 -5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.973 8.310 -7.277 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.690 9.899 -7.961 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.709 7.926 -7.325 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.419 9.556 -7.900 1.00 0.00 H new ATOM 466 N GLY A 32 -13.132 8.668 -2.750 1.00 0.00 N ATOM 467 CA GLY A 32 -13.233 7.668 -1.701 1.00 0.00 C ATOM 468 C GLY A 32 -11.897 6.952 -1.495 1.00 0.00 C ATOM 469 O GLY A 32 -11.861 5.831 -0.989 1.00 0.00 O ATOM 0 H GLY A 32 -12.522 9.455 -2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.543 8.143 -0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.003 6.941 -1.960 1.00 0.00 H new ATOM 473 N GLU A 33 -10.831 7.628 -1.898 1.00 0.00 N ATOM 474 CA GLU A 33 -9.496 7.070 -1.764 1.00 0.00 C ATOM 475 C GLU A 33 -8.654 7.930 -0.819 1.00 0.00 C ATOM 476 O GLU A 33 -9.093 8.995 -0.386 1.00 0.00 O ATOM 477 CB GLU A 33 -8.820 6.933 -3.129 1.00 0.00 C ATOM 478 CG GLU A 33 -9.246 5.639 -3.825 1.00 0.00 C ATOM 479 CD GLU A 33 -8.323 5.319 -5.002 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.108 5.574 -4.856 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.853 4.828 -6.022 1.00 0.00 O ATOM 0 H GLU A 33 -10.865 8.557 -2.317 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.582 6.071 -1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.078 7.788 -3.754 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.737 6.944 -3.005 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.229 4.816 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.273 5.733 -4.179 1.00 0.00 H new ATOM 488 N LEU A 34 -7.460 7.436 -0.526 1.00 0.00 N ATOM 489 CA LEU A 34 -6.553 8.146 0.359 1.00 0.00 C ATOM 490 C LEU A 34 -5.524 8.909 -0.477 1.00 0.00 C ATOM 491 O LEU A 34 -5.286 8.571 -1.635 1.00 0.00 O ATOM 492 CB LEU A 34 -5.930 7.183 1.372 1.00 0.00 C ATOM 493 CG LEU A 34 -4.571 7.594 1.940 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.731 8.646 3.040 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.787 6.372 2.425 1.00 0.00 C ATOM 0 H LEU A 34 -7.100 6.552 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.096 8.885 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.626 7.060 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.823 6.207 0.898 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.991 8.052 1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.749 8.920 3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.220 9.530 2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.338 8.238 3.848 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.825 6.692 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.353 5.863 3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.625 5.689 1.591 1.00 0.00 H new ATOM 507 N ALA A 35 -4.941 9.925 0.143 1.00 0.00 N ATOM 508 CA ALA A 35 -3.942 10.738 -0.529 1.00 0.00 C ATOM 509 C ALA A 35 -2.578 10.507 0.123 1.00 0.00 C ATOM 510 O ALA A 35 -2.498 9.986 1.235 1.00 0.00 O ATOM 511 CB ALA A 35 -4.368 12.207 -0.486 1.00 0.00 C ATOM 0 H ALA A 35 -5.142 10.203 1.104 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.857 10.453 -1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.619 12.818 -0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.328 12.322 -0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.461 12.529 0.551 1.00 0.00 H new ATOM 517 N PHE A 36 -1.539 10.906 -0.595 1.00 0.00 N ATOM 518 CA PHE A 36 -0.182 10.749 -0.100 1.00 0.00 C ATOM 519 C PHE A 36 0.826 11.410 -1.042 1.00 0.00 C ATOM 520 O PHE A 36 0.456 11.898 -2.109 1.00 0.00 O ATOM 521 CB PHE A 36 0.102 9.246 -0.041 1.00 0.00 C ATOM 522 CG PHE A 36 -0.114 8.520 -1.370 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.821 8.609 -2.354 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.242 7.786 -1.569 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.621 7.935 -3.587 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.442 7.112 -2.802 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.507 7.201 -3.786 1.00 0.00 C ATOM 0 H PHE A 36 -1.609 11.338 -1.516 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.087 11.220 0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.132 9.094 0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.539 8.795 0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.716 9.193 -2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -1.985 7.716 -0.789 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.364 8.005 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.337 6.528 -2.959 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.660 6.689 -4.725 1.00 0.00 H new ATOM 537 N ARG A 37 2.080 11.404 -0.614 1.00 0.00 N ATOM 538 CA ARG A 37 3.144 11.997 -1.407 1.00 0.00 C ATOM 539 C ARG A 37 4.101 10.912 -1.905 1.00 0.00 C ATOM 540 O ARG A 37 3.917 9.733 -1.610 1.00 0.00 O ATOM 541 CB ARG A 37 3.930 13.025 -0.591 1.00 0.00 C ATOM 542 CG ARG A 37 3.092 14.280 -0.338 1.00 0.00 C ATOM 543 CD ARG A 37 3.110 15.206 -1.556 1.00 0.00 C ATOM 544 NE ARG A 37 4.487 15.687 -1.807 1.00 0.00 N ATOM 545 CZ ARG A 37 4.800 16.641 -2.693 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.836 17.223 -3.419 1.00 0.00 N ATOM 547 NH2 ARG A 37 6.077 17.013 -2.854 1.00 0.00 N ATOM 0 H ARG A 37 2.383 10.998 0.271 1.00 0.00 H new ATOM 0 HA ARG A 37 2.684 12.500 -2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.231 12.586 0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.844 13.294 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.065 13.996 -0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.478 14.810 0.532 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.736 14.676 -2.432 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.445 16.053 -1.389 1.00 0.00 H new ATOM 0 HE ARG A 37 5.246 15.265 -1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.864 16.939 -3.297 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.074 17.950 -4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.811 16.569 -2.302 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.315 17.740 -3.529 1.00 0.00 H new ATOM 561 N LYS A 38 5.103 11.351 -2.654 1.00 0.00 N ATOM 562 CA LYS A 38 6.089 10.433 -3.196 1.00 0.00 C ATOM 563 C LYS A 38 7.087 10.056 -2.099 1.00 0.00 C ATOM 564 O LYS A 38 7.634 10.929 -1.427 1.00 0.00 O ATOM 565 CB LYS A 38 6.744 11.026 -4.445 1.00 0.00 C ATOM 566 CG LYS A 38 7.551 9.966 -5.198 1.00 0.00 C ATOM 567 CD LYS A 38 8.473 10.613 -6.234 1.00 0.00 C ATOM 568 CE LYS A 38 7.752 10.800 -7.570 1.00 0.00 C ATOM 569 NZ LYS A 38 8.310 11.958 -8.303 1.00 0.00 N ATOM 0 H LYS A 38 5.252 12.330 -2.898 1.00 0.00 H new ATOM 0 HA LYS A 38 5.610 9.510 -3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.977 11.438 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.397 11.851 -4.160 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.143 9.385 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.873 9.271 -5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.819 11.579 -5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.357 9.992 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.852 9.898 -8.173 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.686 10.951 -7.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.809 12.070 -9.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.192 12.820 -7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.322 11.799 -8.485 1.00 0.00 H new ATOM 583 N GLY A 39 7.294 8.756 -1.953 1.00 0.00 N ATOM 584 CA GLY A 39 8.216 8.253 -0.949 1.00 0.00 C ATOM 585 C GLY A 39 7.598 8.325 0.449 1.00 0.00 C ATOM 586 O GLY A 39 8.235 8.797 1.389 1.00 0.00 O ATOM 0 H GLY A 39 6.839 8.035 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.483 7.222 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.138 8.834 -0.973 1.00 0.00 H new ATOM 590 N ASP A 40 6.365 7.849 0.541 1.00 0.00 N ATOM 591 CA ASP A 40 5.653 7.854 1.808 1.00 0.00 C ATOM 592 C ASP A 40 5.615 6.432 2.371 1.00 0.00 C ATOM 593 O ASP A 40 5.515 5.465 1.618 1.00 0.00 O ATOM 594 CB ASP A 40 4.211 8.330 1.628 1.00 0.00 C ATOM 595 CG ASP A 40 3.874 9.651 2.321 1.00 0.00 C ATOM 596 OD1 ASP A 40 4.001 9.688 3.564 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.498 10.595 1.593 1.00 0.00 O ATOM 0 H ASP A 40 5.841 7.457 -0.241 1.00 0.00 H new ATOM 0 HA ASP A 40 6.174 8.531 2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.010 8.435 0.562 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.540 7.558 2.005 1.00 0.00 H new ATOM 602 N VAL A 41 5.698 6.351 3.691 1.00 0.00 N ATOM 603 CA VAL A 41 5.674 5.063 4.364 1.00 0.00 C ATOM 604 C VAL A 41 4.242 4.744 4.796 1.00 0.00 C ATOM 605 O VAL A 41 3.562 5.589 5.378 1.00 0.00 O ATOM 606 CB VAL A 41 6.664 5.065 5.532 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.463 3.837 6.422 1.00 0.00 C ATOM 608 CG2 VAL A 41 8.106 5.147 5.028 1.00 0.00 C ATOM 0 H VAL A 41 5.782 7.156 4.312 1.00 0.00 H new ATOM 0 HA VAL A 41 5.992 4.272 3.685 1.00 0.00 H new ATOM 0 HB VAL A 41 6.469 5.952 6.135 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.178 3.862 7.244 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.449 3.840 6.823 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.618 2.932 5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.789 5.147 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.318 4.288 4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.240 6.065 4.455 1.00 0.00 H new ATOM 618 N VAL A 42 3.824 3.524 4.493 1.00 0.00 N ATOM 619 CA VAL A 42 2.484 3.083 4.842 1.00 0.00 C ATOM 620 C VAL A 42 2.556 1.682 5.453 1.00 0.00 C ATOM 621 O VAL A 42 3.642 1.135 5.633 1.00 0.00 O ATOM 622 CB VAL A 42 1.574 3.154 3.614 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.248 4.606 3.257 1.00 0.00 C ATOM 624 CG2 VAL A 42 2.199 2.423 2.425 1.00 0.00 C ATOM 0 H VAL A 42 4.390 2.827 4.009 1.00 0.00 H new ATOM 0 HA VAL A 42 2.048 3.743 5.592 1.00 0.00 H new ATOM 0 HB VAL A 42 0.639 2.652 3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.600 4.629 2.381 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.740 5.082 4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.171 5.143 3.039 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.532 2.489 1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.156 2.883 2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.356 1.376 2.683 1.00 0.00 H new ATOM 634 N THR A 43 1.384 1.143 5.755 1.00 0.00 N ATOM 635 CA THR A 43 1.300 -0.184 6.342 1.00 0.00 C ATOM 636 C THR A 43 0.147 -0.971 5.718 1.00 0.00 C ATOM 637 O THR A 43 -1.010 -0.563 5.810 1.00 0.00 O ATOM 638 CB THR A 43 1.175 -0.023 7.859 1.00 0.00 C ATOM 639 OG1 THR A 43 2.435 0.513 8.256 1.00 0.00 O ATOM 640 CG2 THR A 43 1.096 -1.367 8.586 1.00 0.00 C ATOM 0 H THR A 43 0.485 1.601 5.604 1.00 0.00 H new ATOM 0 HA THR A 43 2.198 -0.765 6.135 1.00 0.00 H new ATOM 0 HB THR A 43 0.288 0.567 8.090 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.441 0.651 9.226 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.008 -1.196 9.659 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.225 -1.920 8.235 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.998 -1.944 8.383 1.00 0.00 H new ATOM 648 N ILE A 44 0.501 -2.086 5.096 1.00 0.00 N ATOM 649 CA ILE A 44 -0.490 -2.935 4.457 1.00 0.00 C ATOM 650 C ILE A 44 -1.503 -3.404 5.502 1.00 0.00 C ATOM 651 O ILE A 44 -1.180 -4.222 6.363 1.00 0.00 O ATOM 652 CB ILE A 44 0.191 -4.079 3.703 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.097 -3.541 2.593 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.842 -5.073 3.168 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.273 -3.047 1.403 1.00 0.00 C ATOM 0 H ILE A 44 1.461 -2.421 5.021 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.044 -2.374 3.705 1.00 0.00 H new ATOM 0 HB ILE A 44 0.827 -4.620 4.404 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.708 -2.725 2.981 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.781 -4.324 2.266 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.332 -5.876 2.636 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.409 -5.491 4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.521 -4.561 2.487 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.941 -2.670 0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.318 -3.871 1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.393 -2.248 1.728 1.00 0.00 H new ATOM 667 N LEU A 45 -2.710 -2.867 5.394 1.00 0.00 N ATOM 668 CA LEU A 45 -3.773 -3.221 6.319 1.00 0.00 C ATOM 669 C LEU A 45 -4.384 -4.559 5.898 1.00 0.00 C ATOM 670 O LEU A 45 -4.312 -5.539 6.638 1.00 0.00 O ATOM 671 CB LEU A 45 -4.792 -2.085 6.424 1.00 0.00 C ATOM 672 CG LEU A 45 -4.241 -0.729 6.871 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.290 0.371 6.703 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.707 -0.799 8.303 1.00 0.00 C ATOM 0 H LEU A 45 -2.975 -2.189 4.679 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.375 -3.354 7.325 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.267 -1.959 5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.572 -2.386 7.123 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.400 -0.473 6.227 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.873 1.324 7.028 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.580 0.440 5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.166 0.134 7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.321 0.178 8.596 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.513 -1.088 8.978 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.906 -1.536 8.357 1.00 0.00 H new ATOM 686 N GLU A 46 -4.974 -4.557 4.712 1.00 0.00 N ATOM 687 CA GLU A 46 -5.598 -5.758 4.184 1.00 0.00 C ATOM 688 C GLU A 46 -5.484 -5.789 2.658 1.00 0.00 C ATOM 689 O GLU A 46 -5.212 -4.766 2.032 1.00 0.00 O ATOM 690 CB GLU A 46 -7.059 -5.857 4.627 1.00 0.00 C ATOM 691 CG GLU A 46 -7.460 -7.313 4.874 1.00 0.00 C ATOM 692 CD GLU A 46 -8.789 -7.639 4.190 1.00 0.00 C ATOM 693 OE1 GLU A 46 -8.891 -7.347 2.979 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.673 -8.173 4.894 1.00 0.00 O ATOM 0 H GLU A 46 -5.033 -3.742 4.101 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.072 -6.624 4.586 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.207 -5.276 5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.704 -5.423 3.863 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.681 -7.977 4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.544 -7.494 5.946 1.00 0.00 H new ATOM 784 N TRP A 53 -4.647 -3.035 -6.101 1.00 0.00 N ATOM 785 CA TRP A 53 -5.077 -2.127 -5.052 1.00 0.00 C ATOM 786 C TRP A 53 -4.686 -2.740 -3.706 1.00 0.00 C ATOM 787 O TRP A 53 -4.641 -3.961 -3.566 1.00 0.00 O ATOM 788 CB TRP A 53 -6.574 -1.830 -5.161 1.00 0.00 C ATOM 789 CG TRP A 53 -6.927 -0.801 -6.237 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.458 -1.022 -7.447 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.752 0.629 -6.150 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.638 0.156 -8.144 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.195 1.191 -7.329 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.237 1.420 -5.108 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.167 2.569 -7.579 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.216 2.795 -5.374 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.658 3.377 -6.556 1.00 0.00 C ATOM 0 HA TRP A 53 -4.582 -1.161 -5.152 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.104 -2.759 -5.373 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.934 -1.471 -4.197 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.713 -1.999 -7.829 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.025 0.249 -9.083 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.886 1.001 -4.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.519 2.985 -8.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.829 3.449 -4.606 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.609 4.448 -6.685 1.00 0.00 H new ATOM 808 N TYR A 54 -4.413 -1.865 -2.749 1.00 0.00 N ATOM 809 CA TYR A 54 -4.027 -2.305 -1.419 1.00 0.00 C ATOM 810 C TYR A 54 -4.424 -1.272 -0.363 1.00 0.00 C ATOM 811 O TYR A 54 -4.113 -0.090 -0.498 1.00 0.00 O ATOM 812 CB TYR A 54 -2.503 -2.433 -1.443 1.00 0.00 C ATOM 813 CG TYR A 54 -2.000 -3.793 -1.932 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.287 -4.934 -1.211 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.260 -3.878 -3.093 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.813 -6.214 -1.671 1.00 0.00 C ATOM 817 CE2 TYR A 54 -0.786 -5.157 -3.553 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.086 -6.262 -2.819 1.00 0.00 C ATOM 819 OH TYR A 54 -0.639 -7.471 -3.254 1.00 0.00 O ATOM 0 H TYR A 54 -4.452 -0.853 -2.868 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.521 -3.243 -1.167 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.093 -1.653 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.118 -2.254 -0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.867 -4.867 -0.302 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.036 -2.985 -3.657 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -2.030 -7.115 -1.117 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.205 -5.237 -4.460 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.135 -7.353 -4.086 1.00 0.00 H new ATOM 829 N ARG A 55 -5.106 -1.756 0.665 1.00 0.00 N ATOM 830 CA ARG A 55 -5.549 -0.889 1.744 1.00 0.00 C ATOM 831 C ARG A 55 -4.452 -0.755 2.801 1.00 0.00 C ATOM 832 O ARG A 55 -4.189 -1.694 3.551 1.00 0.00 O ATOM 833 CB ARG A 55 -6.819 -1.433 2.402 1.00 0.00 C ATOM 834 CG ARG A 55 -7.343 -0.466 3.465 1.00 0.00 C ATOM 835 CD ARG A 55 -8.280 -1.180 4.441 1.00 0.00 C ATOM 836 NE ARG A 55 -9.529 -0.403 4.604 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.658 -0.897 5.131 1.00 0.00 C ATOM 838 NH1 ARG A 55 -10.701 -2.169 5.550 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.743 -0.118 5.239 1.00 0.00 N ATOM 0 H ARG A 55 -5.363 -2.737 0.774 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.767 0.089 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.585 -1.595 1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.611 -2.401 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.506 -0.032 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.871 0.357 2.984 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.509 -2.180 4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.789 -1.301 5.407 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.531 0.569 4.296 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.875 -2.761 5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.560 -2.545 5.951 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.709 0.850 4.920 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.602 -0.493 5.640 1.00 0.00 H new ATOM 853 N VAL A 56 -3.841 0.420 2.829 1.00 0.00 N ATOM 854 CA VAL A 56 -2.778 0.689 3.782 1.00 0.00 C ATOM 855 C VAL A 56 -3.192 1.853 4.686 1.00 0.00 C ATOM 856 O VAL A 56 -4.245 2.456 4.484 1.00 0.00 O ATOM 857 CB VAL A 56 -1.463 0.945 3.042 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.191 -0.155 2.014 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.465 2.325 2.383 1.00 0.00 C ATOM 0 H VAL A 56 -4.062 1.197 2.206 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.611 -0.177 4.422 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.656 0.926 3.774 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.251 0.050 1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.126 -1.118 2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.002 -0.182 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.519 2.482 1.864 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.286 2.386 1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.591 3.093 3.146 1.00 0.00 H new ATOM 869 N LYS A 57 -2.341 2.134 5.662 1.00 0.00 N ATOM 870 CA LYS A 57 -2.605 3.214 6.597 1.00 0.00 C ATOM 871 C LYS A 57 -1.441 4.207 6.563 1.00 0.00 C ATOM 872 O LYS A 57 -0.290 3.828 6.773 1.00 0.00 O ATOM 873 CB LYS A 57 -2.897 2.657 7.991 1.00 0.00 C ATOM 874 CG LYS A 57 -3.331 3.771 8.947 1.00 0.00 C ATOM 875 CD LYS A 57 -2.803 3.516 10.360 1.00 0.00 C ATOM 876 CE LYS A 57 -2.110 4.761 10.919 1.00 0.00 C ATOM 877 NZ LYS A 57 -0.663 4.511 11.103 1.00 0.00 N ATOM 0 H LYS A 57 -1.468 1.632 5.825 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.501 3.761 6.304 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.680 1.901 7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.008 2.163 8.383 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.962 4.731 8.585 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.419 3.835 8.967 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.627 3.229 11.014 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.102 2.681 10.345 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.256 5.601 10.240 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.561 5.038 11.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.209 5.366 11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.529 3.723 11.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.233 4.268 10.187 1.00 0.00 H new ATOM 891 N HIS A 58 -1.781 5.460 6.297 1.00 0.00 N ATOM 892 CA HIS A 58 -0.779 6.510 6.234 1.00 0.00 C ATOM 893 C HIS A 58 -0.293 6.841 7.646 1.00 0.00 C ATOM 894 O HIS A 58 -1.083 7.234 8.503 1.00 0.00 O ATOM 895 CB HIS A 58 -1.321 7.733 5.491 1.00 0.00 C ATOM 896 CG HIS A 58 -0.267 8.512 4.740 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.636 9.351 5.369 1.00 0.00 N ATOM 898 CD2 HIS A 58 0.018 8.568 3.407 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.423 9.884 4.446 1.00 0.00 C ATOM 900 NE2 HIS A 58 1.038 9.398 3.231 1.00 0.00 N ATOM 0 H HIS A 58 -2.737 5.771 6.123 1.00 0.00 H new ATOM 0 HA HIS A 58 0.082 6.163 5.664 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.088 7.408 4.788 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.806 8.395 6.208 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.499 8.028 2.627 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.228 10.581 4.624 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.464 9.634 2.335 1.00 0.00 H new ATOM 908 N HIS A 59 1.006 6.671 7.844 1.00 0.00 N ATOM 909 CA HIS A 59 1.608 6.947 9.138 1.00 0.00 C ATOM 910 C HIS A 59 1.381 8.414 9.507 1.00 0.00 C ATOM 911 O HIS A 59 0.672 8.714 10.467 1.00 0.00 O ATOM 912 CB HIS A 59 3.087 6.557 9.143 1.00 0.00 C ATOM 913 CG HIS A 59 3.408 5.377 10.030 1.00 0.00 C ATOM 914 ND1 HIS A 59 3.302 5.425 11.409 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.832 4.118 9.720 1.00 0.00 C ATOM 916 CE1 HIS A 59 3.649 4.243 11.897 1.00 0.00 C ATOM 917 NE2 HIS A 59 3.978 3.435 10.849 1.00 0.00 N ATOM 0 H HIS A 59 1.658 6.346 7.131 1.00 0.00 H new ATOM 0 HA HIS A 59 1.128 6.337 9.904 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.395 6.326 8.123 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.677 7.414 9.468 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.017 3.741 8.725 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.668 3.968 12.941 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.286 2.465 10.921 1.00 0.00 H new ATOM 925 N THR A 60 1.996 9.290 8.726 1.00 0.00 N ATOM 926 CA THR A 60 1.869 10.719 8.958 1.00 0.00 C ATOM 927 C THR A 60 0.395 11.123 9.005 1.00 0.00 C ATOM 928 O THR A 60 -0.098 11.573 10.038 1.00 0.00 O ATOM 929 CB THR A 60 2.665 11.447 7.873 1.00 0.00 C ATOM 930 OG1 THR A 60 4.025 11.158 8.188 1.00 0.00 O ATOM 931 CG2 THR A 60 2.569 12.968 7.998 1.00 0.00 C ATOM 0 H THR A 60 2.584 9.038 7.932 1.00 0.00 H new ATOM 0 HA THR A 60 2.281 11.000 9.927 1.00 0.00 H new ATOM 0 HB THR A 60 2.305 11.140 6.891 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.612 11.590 7.533 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.152 13.436 7.204 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.527 13.275 7.912 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.960 13.279 8.967 1.00 0.00 H new ATOM 939 N SER A 61 -0.270 10.949 7.871 1.00 0.00 N ATOM 940 CA SER A 61 -1.678 11.290 7.769 1.00 0.00 C ATOM 941 C SER A 61 -2.463 10.618 8.898 1.00 0.00 C ATOM 942 O SER A 61 -3.044 11.296 9.744 1.00 0.00 O ATOM 943 CB SER A 61 -2.248 10.879 6.410 1.00 0.00 C ATOM 944 OG SER A 61 -2.691 12.003 5.655 1.00 0.00 O ATOM 0 H SER A 61 0.141 10.576 7.015 1.00 0.00 H new ATOM 0 HA SER A 61 -1.774 12.372 7.861 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.487 10.340 5.846 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.081 10.191 6.559 1.00 0.00 H new ATOM 0 HG SER A 61 -2.928 11.715 4.748 1.00 0.00 H new ATOM 950 N GLY A 62 -2.453 9.293 8.875 1.00 0.00 N ATOM 951 CA GLY A 62 -3.156 8.522 9.887 1.00 0.00 C ATOM 952 C GLY A 62 -4.538 8.095 9.388 1.00 0.00 C ATOM 953 O GLY A 62 -5.401 7.724 10.181 1.00 0.00 O ATOM 0 H GLY A 62 -1.970 8.734 8.172 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.571 7.640 10.149 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.261 9.116 10.795 1.00 0.00 H new ATOM 957 N GLN A 63 -4.705 8.161 8.075 1.00 0.00 N ATOM 958 CA GLN A 63 -5.967 7.785 7.460 1.00 0.00 C ATOM 959 C GLN A 63 -5.855 6.399 6.824 1.00 0.00 C ATOM 960 O GLN A 63 -4.779 5.804 6.808 1.00 0.00 O ATOM 961 CB GLN A 63 -6.407 8.828 6.431 1.00 0.00 C ATOM 962 CG GLN A 63 -6.188 10.247 6.959 1.00 0.00 C ATOM 963 CD GLN A 63 -6.308 11.276 5.832 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.339 11.421 5.197 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.199 11.980 5.622 1.00 0.00 N ATOM 0 H GLN A 63 -3.987 8.469 7.420 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.731 7.745 8.237 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.847 8.690 5.506 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.460 8.684 6.190 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.920 10.467 7.736 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.203 10.320 7.419 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.370 11.807 6.191 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.178 12.692 4.892 1.00 0.00 H new ATOM 974 N GLU A 64 -6.982 5.925 6.313 1.00 0.00 N ATOM 975 CA GLU A 64 -7.025 4.619 5.677 1.00 0.00 C ATOM 976 C GLU A 64 -7.784 4.699 4.351 1.00 0.00 C ATOM 977 O GLU A 64 -8.970 5.026 4.330 1.00 0.00 O ATOM 978 CB GLU A 64 -7.650 3.576 6.606 1.00 0.00 C ATOM 979 CG GLU A 64 -6.706 3.233 7.760 1.00 0.00 C ATOM 980 CD GLU A 64 -7.445 2.477 8.866 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.575 2.902 9.186 1.00 0.00 O ATOM 982 OE2 GLU A 64 -6.862 1.490 9.365 1.00 0.00 O ATOM 0 H GLU A 64 -7.873 6.422 6.326 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.002 4.304 5.469 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.592 3.955 7.003 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.882 2.673 6.041 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.879 2.627 7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.274 4.148 8.166 1.00 0.00 H new ATOM 989 N GLY A 65 -7.071 4.395 3.277 1.00 0.00 N ATOM 990 CA GLY A 65 -7.663 4.429 1.951 1.00 0.00 C ATOM 991 C GLY A 65 -7.006 3.398 1.031 1.00 0.00 C ATOM 992 O GLY A 65 -6.041 2.741 1.418 1.00 0.00 O ATOM 0 H GLY A 65 -6.088 4.124 3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.732 4.230 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.551 5.426 1.524 1.00 0.00 H new ATOM 996 N LEU A 66 -7.555 3.288 -0.170 1.00 0.00 N ATOM 997 CA LEU A 66 -7.035 2.348 -1.148 1.00 0.00 C ATOM 998 C LEU A 66 -5.760 2.922 -1.772 1.00 0.00 C ATOM 999 O LEU A 66 -5.594 4.138 -1.844 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.113 1.989 -2.172 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.343 1.263 -1.624 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.435 1.153 -2.691 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.962 -0.104 -1.050 1.00 0.00 C ATOM 0 H LEU A 66 -8.355 3.835 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.761 1.409 -0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.444 2.907 -2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.661 1.365 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.752 1.854 -0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.298 0.633 -2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.732 2.151 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.053 0.596 -3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.854 -0.599 -0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.515 -0.716 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.245 0.029 -0.240 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.894 2.018 -2.206 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.640 2.419 -2.821 1.00 0.00 C ATOM 1017 C LEU A 67 -3.351 1.510 -4.018 1.00 0.00 C ATOM 1018 O LEU A 67 -3.522 0.295 -3.935 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.517 2.443 -1.782 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.749 3.760 -1.655 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.682 3.669 -0.562 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -1.155 4.179 -3.002 1.00 0.00 C ATOM 0 H LEU A 67 -5.036 1.010 -2.144 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.711 3.437 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.944 2.199 -0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.807 1.653 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.451 4.538 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.151 4.618 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.158 3.448 0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.024 2.875 -0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.614 5.118 -2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.470 3.407 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.957 4.310 -3.728 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.918 2.135 -5.103 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.603 1.398 -6.315 1.00 0.00 C ATOM 1036 C ALA A 68 -1.465 0.417 -6.029 1.00 0.00 C ATOM 1037 O ALA A 68 -0.455 0.788 -5.433 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.259 2.381 -7.435 1.00 0.00 C ATOM 0 H ALA A 68 -2.778 3.143 -5.168 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.464 0.816 -6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.023 1.828 -8.344 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.111 3.035 -7.619 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.398 2.981 -7.141 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.665 -0.817 -6.468 1.00 0.00 N ATOM 1045 CA ALA A 69 -0.668 -1.855 -6.267 1.00 0.00 C ATOM 1046 C ALA A 69 0.528 -1.591 -7.184 1.00 0.00 C ATOM 1047 O ALA A 69 1.642 -2.028 -6.899 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.300 -3.226 -6.514 1.00 0.00 C ATOM 0 H ALA A 69 -2.503 -1.122 -6.963 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.305 -1.844 -5.239 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.552 -4.004 -6.363 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.126 -3.377 -5.818 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.674 -3.275 -7.537 1.00 0.00 H new ATOM 1054 N GLY A 70 0.257 -0.877 -8.267 1.00 0.00 N ATOM 1055 CA GLY A 70 1.297 -0.550 -9.228 1.00 0.00 C ATOM 1056 C GLY A 70 1.969 0.779 -8.876 1.00 0.00 C ATOM 1057 O GLY A 70 2.915 1.195 -9.543 1.00 0.00 O ATOM 0 H GLY A 70 -0.668 -0.516 -8.500 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.043 -1.345 -9.247 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.868 -0.491 -10.228 1.00 0.00 H new ATOM 1061 N ALA A 71 1.455 1.407 -7.829 1.00 0.00 N ATOM 1062 CA ALA A 71 1.994 2.680 -7.381 1.00 0.00 C ATOM 1063 C ALA A 71 2.658 2.495 -6.015 1.00 0.00 C ATOM 1064 O ALA A 71 2.866 3.464 -5.286 1.00 0.00 O ATOM 1065 CB ALA A 71 0.877 3.725 -7.350 1.00 0.00 C ATOM 0 H ALA A 71 0.671 1.058 -7.278 1.00 0.00 H new ATOM 0 HA ALA A 71 2.757 3.039 -8.072 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.281 4.680 -7.014 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.458 3.840 -8.350 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.094 3.401 -6.664 1.00 0.00 H new ATOM 1071 N LEU A 72 2.972 1.245 -5.710 1.00 0.00 N ATOM 1072 CA LEU A 72 3.608 0.920 -4.444 1.00 0.00 C ATOM 1073 C LEU A 72 4.912 0.167 -4.712 1.00 0.00 C ATOM 1074 O LEU A 72 5.045 -0.508 -5.732 1.00 0.00 O ATOM 1075 CB LEU A 72 2.637 0.166 -3.535 1.00 0.00 C ATOM 1076 CG LEU A 72 1.430 0.962 -3.034 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.297 0.028 -2.606 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.834 1.924 -1.915 1.00 0.00 C ATOM 0 H LEU A 72 2.798 0.444 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 72 3.871 1.830 -3.905 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.272 -0.709 -4.073 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.190 -0.200 -2.670 1.00 0.00 H new ATOM 0 HG LEU A 72 1.054 1.567 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.549 0.619 -2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.014 -0.580 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.645 -0.622 -1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.958 2.477 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.250 1.358 -1.081 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.583 2.623 -2.288 1.00 0.00 H new ATOM 1090 N ARG A 73 5.842 0.307 -3.779 1.00 0.00 N ATOM 1091 CA ARG A 73 7.131 -0.353 -3.902 1.00 0.00 C ATOM 1092 C ARG A 73 7.633 -0.796 -2.526 1.00 0.00 C ATOM 1093 O ARG A 73 7.051 -0.437 -1.503 1.00 0.00 O ATOM 1094 CB ARG A 73 8.166 0.575 -4.541 1.00 0.00 C ATOM 1095 CG ARG A 73 8.368 1.834 -3.696 1.00 0.00 C ATOM 1096 CD ARG A 73 9.767 1.860 -3.077 1.00 0.00 C ATOM 1097 NE ARG A 73 10.242 3.256 -2.957 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.481 3.598 -2.578 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.377 2.647 -2.280 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.824 4.891 -2.497 1.00 0.00 N ATOM 0 H ARG A 73 5.729 0.868 -2.935 1.00 0.00 H new ATOM 0 HA ARG A 73 6.998 -1.225 -4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.114 0.049 -4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.841 0.854 -5.543 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.224 2.719 -4.316 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.617 1.871 -2.907 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.748 1.388 -2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.457 1.284 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 73 9.585 4.005 -3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.116 1.663 -2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.320 2.907 -1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.142 5.615 -2.724 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.767 5.151 -2.208 1.00 0.00 H new ATOM 1114 N GLU A 74 8.710 -1.568 -2.545 1.00 0.00 N ATOM 1115 CA GLU A 74 9.297 -2.064 -1.312 1.00 0.00 C ATOM 1116 C GLU A 74 10.331 -1.069 -0.779 1.00 0.00 C ATOM 1117 O GLU A 74 11.348 -0.821 -1.424 1.00 0.00 O ATOM 1118 CB GLU A 74 9.922 -3.445 -1.519 1.00 0.00 C ATOM 1119 CG GLU A 74 9.805 -4.295 -0.252 1.00 0.00 C ATOM 1120 CD GLU A 74 10.972 -5.277 -0.140 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.271 -5.922 -1.168 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.540 -5.361 0.970 1.00 0.00 O ATOM 0 H GLU A 74 9.191 -1.862 -3.395 1.00 0.00 H new ATOM 0 HA GLU A 74 8.504 -2.167 -0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.428 -3.951 -2.348 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.971 -3.336 -1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.785 -3.647 0.624 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.863 -4.844 -0.264 1.00 0.00 H new ATOM 1129 N ARG A 75 10.033 -0.526 0.392 1.00 0.00 N ATOM 1130 CA ARG A 75 10.924 0.436 1.019 1.00 0.00 C ATOM 1131 C ARG A 75 12.352 -0.111 1.059 1.00 0.00 C ATOM 1132 O ARG A 75 12.577 -1.239 1.495 1.00 0.00 O ATOM 1133 CB ARG A 75 10.469 0.761 2.443 1.00 0.00 C ATOM 1134 CG ARG A 75 11.297 1.903 3.036 1.00 0.00 C ATOM 1135 CD ARG A 75 10.837 2.234 4.457 1.00 0.00 C ATOM 1136 NE ARG A 75 11.805 3.148 5.103 1.00 0.00 N ATOM 1137 CZ ARG A 75 13.007 2.770 5.556 1.00 0.00 C ATOM 1138 NH1 ARG A 75 13.397 1.494 5.438 1.00 0.00 N ATOM 1139 NH2 ARG A 75 13.820 3.668 6.129 1.00 0.00 N ATOM 0 H ARG A 75 9.187 -0.734 0.923 1.00 0.00 H new ATOM 0 HA ARG A 75 10.898 1.349 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.414 1.036 2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.564 -0.125 3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.351 1.625 3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.207 2.788 2.406 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.850 2.696 4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.744 1.318 5.041 1.00 0.00 H new ATOM 0 HE ARG A 75 11.540 4.127 5.210 1.00 0.00 H new ATOM 0 HH11 ARG A 75 12.778 0.810 5.003 1.00 0.00 H new ATOM 0 HH12 ARG A 75 14.313 1.207 5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.523 4.640 6.220 1.00 0.00 H new ATOM 0 HH22 ARG A 75 14.736 3.380 6.474 1.00 0.00 H new