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= 0.337 USER MOD Set 1.2: A 63 GLN : amide:sc= -0.503 K(o=-0.17,f=2.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.73 K(o=-1.7,f=-0.86) USER MOD Single : A 20 CYS SG : rot -129:sc= -0.592 USER MOD Single : A 22 THR OG1 : rot 165:sc= 2.07 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 3:sc= -0.0248 USER MOD Single : A 26 HIS : no HE2:sc= -3.38! C(o=-3.4!,f=-4.2!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0306 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= -4.95! C(o=-4.9!,f=-8.5!) 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 2.523 -8.308 -1.145 1.00 0.00 N ATOM 184 CA TRP A 14 2.896 -7.828 0.175 1.00 0.00 C ATOM 185 C TRP A 14 1.807 -8.259 1.159 1.00 0.00 C ATOM 186 O TRP A 14 0.621 -8.213 0.838 1.00 0.00 O ATOM 187 CB TRP A 14 3.126 -6.315 0.163 1.00 0.00 C ATOM 188 CG TRP A 14 4.296 -5.871 -0.717 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.572 -6.278 -0.660 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.247 -4.911 -1.793 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.345 -5.654 -1.618 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.514 -4.796 -2.329 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.168 -4.165 -2.298 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.820 -3.944 -3.396 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.490 -3.318 -3.365 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.761 -3.190 -3.916 1.00 0.00 C ATOM 0 HA TRP A 14 3.844 -8.264 0.491 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.217 -5.822 -0.183 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.304 -5.977 1.184 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.948 -7.003 0.047 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.343 -5.796 -1.775 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.169 -4.239 -1.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.820 -3.872 -3.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.696 -2.722 -3.790 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.930 -2.513 -4.740 1.00 0.00 H new ATOM 207 N ALA A 15 2.250 -8.668 2.339 1.00 0.00 N ATOM 208 CA ALA A 15 1.328 -9.107 3.373 1.00 0.00 C ATOM 209 C ALA A 15 0.922 -7.908 4.231 1.00 0.00 C ATOM 210 O ALA A 15 1.511 -6.833 4.121 1.00 0.00 O ATOM 211 CB ALA A 15 1.978 -10.221 4.197 1.00 0.00 C ATOM 0 H ALA A 15 3.235 -8.705 2.602 1.00 0.00 H new ATOM 0 HA ALA A 15 0.421 -9.517 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.287 -10.550 4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.220 -11.061 3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.891 -9.846 4.660 1.00 0.00 H new ATOM 217 N PRO A 16 -0.108 -8.137 5.090 1.00 0.00 N ATOM 218 CA PRO A 16 -0.599 -7.088 5.966 1.00 0.00 C ATOM 219 C PRO A 16 0.364 -6.851 7.131 1.00 0.00 C ATOM 220 O PRO A 16 0.566 -7.733 7.964 1.00 0.00 O ATOM 221 CB PRO A 16 -1.971 -7.563 6.417 1.00 0.00 C ATOM 222 CG PRO A 16 -2.002 -9.059 6.153 1.00 0.00 C ATOM 223 CD PRO A 16 -0.829 -9.397 5.247 1.00 0.00 C ATOM 0 HA PRO A 16 -0.670 -6.122 5.467 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.130 -7.350 7.474 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.761 -7.053 5.866 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.933 -9.613 7.089 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.943 -9.344 5.682 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.194 -10.164 5.690 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.169 -9.781 4.285 1.00 0.00 H new ATOM 231 N GLY A 17 0.933 -5.654 7.152 1.00 0.00 N ATOM 232 CA GLY A 17 1.871 -5.290 8.201 1.00 0.00 C ATOM 233 C GLY A 17 3.208 -4.841 7.609 1.00 0.00 C ATOM 234 O GLY A 17 4.109 -4.433 8.341 1.00 0.00 O ATOM 0 H GLY A 17 0.763 -4.924 6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.450 -4.488 8.808 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.030 -6.141 8.863 1.00 0.00 H new ATOM 238 N THR A 18 3.296 -4.932 6.290 1.00 0.00 N ATOM 239 CA THR A 18 4.508 -4.540 5.592 1.00 0.00 C ATOM 240 C THR A 18 4.428 -3.072 5.167 1.00 0.00 C ATOM 241 O THR A 18 3.378 -2.605 4.729 1.00 0.00 O ATOM 242 CB THR A 18 4.710 -5.502 4.420 1.00 0.00 C ATOM 243 OG1 THR A 18 5.148 -6.711 5.034 1.00 0.00 O ATOM 244 CG2 THR A 18 5.881 -5.094 3.523 1.00 0.00 C ATOM 0 H THR A 18 2.547 -5.272 5.686 1.00 0.00 H new ATOM 0 HA THR A 18 5.380 -4.610 6.243 1.00 0.00 H new ATOM 0 HB THR A 18 3.797 -5.548 3.827 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.301 -7.391 4.345 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.981 -5.810 2.707 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.697 -4.101 3.114 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.800 -5.081 4.108 1.00 0.00 H new ATOM 252 N GLN A 19 5.552 -2.386 5.311 1.00 0.00 N ATOM 253 CA GLN A 19 5.623 -0.981 4.947 1.00 0.00 C ATOM 254 C GLN A 19 5.963 -0.833 3.463 1.00 0.00 C ATOM 255 O GLN A 19 7.008 -1.299 3.013 1.00 0.00 O ATOM 256 CB GLN A 19 6.638 -0.239 5.819 1.00 0.00 C ATOM 257 CG GLN A 19 6.135 -0.110 7.258 1.00 0.00 C ATOM 258 CD GLN A 19 7.024 0.836 8.067 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.242 0.788 8.006 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.350 1.695 8.827 1.00 0.00 N ATOM 0 H GLN A 19 6.421 -2.777 5.675 1.00 0.00 H new ATOM 0 HA GLN A 19 4.646 -0.531 5.122 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.589 -0.771 5.809 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.823 0.752 5.405 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.110 0.261 7.257 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.118 -1.092 7.731 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.330 1.681 8.831 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.853 2.368 9.406 1.00 0.00 H new ATOM 269 N CYS A 20 5.060 -0.183 2.744 1.00 0.00 N ATOM 270 CA CYS A 20 5.251 0.032 1.319 1.00 0.00 C ATOM 271 C CYS A 20 5.542 1.517 1.092 1.00 0.00 C ATOM 272 O CYS A 20 5.239 2.350 1.946 1.00 0.00 O ATOM 273 CB CYS A 20 4.044 -0.443 0.508 1.00 0.00 C ATOM 274 SG CYS A 20 3.733 -2.217 0.832 1.00 0.00 S ATOM 0 H CYS A 20 4.194 0.202 3.121 1.00 0.00 H new ATOM 0 HA CYS A 20 6.096 -0.561 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.164 0.143 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.225 -0.285 -0.555 1.00 0.00 H new ATOM 0 HG CYS A 20 3.627 -2.852 -0.297 1.00 0.00 H new ATOM 280 N ILE A 21 6.126 1.803 -0.062 1.00 0.00 N ATOM 281 CA ILE A 21 6.461 3.173 -0.412 1.00 0.00 C ATOM 282 C ILE A 21 5.820 3.523 -1.757 1.00 0.00 C ATOM 283 O ILE A 21 5.536 2.637 -2.562 1.00 0.00 O ATOM 284 CB ILE A 21 7.976 3.379 -0.380 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.610 2.609 0.780 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.327 4.868 -0.340 1.00 0.00 C ATOM 287 CD1 ILE A 21 7.935 2.963 2.107 1.00 0.00 C ATOM 0 H ILE A 21 6.376 1.109 -0.767 1.00 0.00 H new ATOM 0 HA ILE A 21 6.053 3.865 0.325 1.00 0.00 H new ATOM 0 HB ILE A 21 8.395 2.975 -1.302 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.525 1.537 0.599 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.674 2.840 0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.410 4.986 -0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.927 5.360 -1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.894 5.320 0.553 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.405 2.402 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.043 4.031 2.296 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.876 2.708 2.056 1.00 0.00 H new ATOM 299 N THR A 22 5.612 4.816 -1.959 1.00 0.00 N ATOM 300 CA THR A 22 5.011 5.293 -3.192 1.00 0.00 C ATOM 301 C THR A 22 6.094 5.625 -4.220 1.00 0.00 C ATOM 302 O THR A 22 7.181 6.074 -3.859 1.00 0.00 O ATOM 303 CB THR A 22 4.113 6.484 -2.850 1.00 0.00 C ATOM 304 OG1 THR A 22 4.935 7.317 -2.038 1.00 0.00 O ATOM 305 CG2 THR A 22 2.952 6.097 -1.932 1.00 0.00 C ATOM 0 H THR A 22 5.849 5.548 -1.289 1.00 0.00 H new ATOM 0 HA THR A 22 4.393 4.523 -3.654 1.00 0.00 H new ATOM 0 HB THR A 22 3.720 6.918 -3.769 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.534 8.209 -1.974 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.346 6.978 -1.720 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.337 5.343 -2.422 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.345 5.694 -0.998 1.00 0.00 H new ATOM 313 N LYS A 23 5.760 5.390 -5.481 1.00 0.00 N ATOM 314 CA LYS A 23 6.691 5.658 -6.564 1.00 0.00 C ATOM 315 C LYS A 23 6.533 7.110 -7.019 1.00 0.00 C ATOM 316 O LYS A 23 7.477 7.710 -7.532 1.00 0.00 O ATOM 317 CB LYS A 23 6.512 4.638 -7.690 1.00 0.00 C ATOM 318 CG LYS A 23 6.959 3.244 -7.243 1.00 0.00 C ATOM 319 CD LYS A 23 7.175 2.326 -8.448 1.00 0.00 C ATOM 320 CE LYS A 23 5.839 1.857 -9.028 1.00 0.00 C ATOM 321 NZ LYS A 23 5.847 1.971 -10.503 1.00 0.00 N ATOM 0 H LYS A 23 4.858 5.017 -5.777 1.00 0.00 H new ATOM 0 HA LYS A 23 7.719 5.541 -6.220 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.466 4.608 -7.995 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.090 4.947 -8.561 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.883 3.321 -6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.208 2.812 -6.582 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.743 2.854 -9.214 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.769 1.462 -8.149 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.653 0.823 -8.738 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.026 2.455 -8.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.933 1.649 -10.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.003 2.963 -10.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.610 1.381 -10.893 1.00 0.00 H new ATOM 335 N CYS A 24 5.333 7.633 -6.815 1.00 0.00 N ATOM 336 CA CYS A 24 5.039 9.004 -7.198 1.00 0.00 C ATOM 337 C CYS A 24 4.190 9.639 -6.095 1.00 0.00 C ATOM 338 O CYS A 24 3.805 8.968 -5.139 1.00 0.00 O ATOM 339 CB CYS A 24 4.349 9.074 -8.562 1.00 0.00 C ATOM 340 SG CYS A 24 5.458 8.416 -9.860 1.00 0.00 S ATOM 0 H CYS A 24 4.553 7.132 -6.389 1.00 0.00 H new ATOM 0 HA CYS A 24 5.969 9.562 -7.306 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.422 8.501 -8.539 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.081 10.105 -8.790 1.00 0.00 H new ATOM 0 HG CYS A 24 6.556 7.983 -9.314 1.00 0.00 H new ATOM 346 N GLU A 25 3.925 10.926 -6.264 1.00 0.00 N ATOM 347 CA GLU A 25 3.129 11.660 -5.295 1.00 0.00 C ATOM 348 C GLU A 25 1.705 11.859 -5.819 1.00 0.00 C ATOM 349 O GLU A 25 1.502 12.051 -7.017 1.00 0.00 O ATOM 350 CB GLU A 25 3.781 13.001 -4.953 1.00 0.00 C ATOM 351 CG GLU A 25 3.908 13.881 -6.198 1.00 0.00 C ATOM 352 CD GLU A 25 5.375 14.202 -6.495 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.969 14.945 -5.684 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.868 13.697 -7.526 1.00 0.00 O ATOM 0 H GLU A 25 4.247 11.479 -7.058 1.00 0.00 H new ATOM 0 HA GLU A 25 3.078 11.074 -4.377 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.187 13.516 -4.198 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.767 12.831 -4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.463 13.373 -7.054 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.352 14.807 -6.052 1.00 0.00 H new ATOM 361 N HIS A 26 0.756 11.808 -4.896 1.00 0.00 N ATOM 362 CA HIS A 26 -0.642 11.981 -5.250 1.00 0.00 C ATOM 363 C HIS A 26 -1.288 12.998 -4.308 1.00 0.00 C ATOM 364 O HIS A 26 -1.553 12.693 -3.146 1.00 0.00 O ATOM 365 CB HIS A 26 -1.371 10.635 -5.260 1.00 0.00 C ATOM 366 CG HIS A 26 -2.413 10.509 -6.344 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.229 11.006 -7.623 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.651 9.936 -6.329 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.314 10.740 -8.335 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.194 10.077 -7.532 1.00 0.00 N ATOM 0 H HIS A 26 0.928 11.649 -3.903 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.718 12.377 -6.263 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.638 9.837 -5.381 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.849 10.485 -4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.399 11.494 -7.960 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.111 9.450 -5.482 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.474 11.002 -9.370 1.00 0.00 H new ATOM 378 N THR A 27 -1.523 14.187 -4.843 1.00 0.00 N ATOM 379 CA THR A 27 -2.133 15.251 -4.065 1.00 0.00 C ATOM 380 C THR A 27 -3.653 15.240 -4.244 1.00 0.00 C ATOM 381 O THR A 27 -4.390 15.645 -3.347 1.00 0.00 O ATOM 382 CB THR A 27 -1.482 16.573 -4.479 1.00 0.00 C ATOM 383 OG1 THR A 27 -1.676 16.628 -5.889 1.00 0.00 O ATOM 384 CG2 THR A 27 0.038 16.554 -4.311 1.00 0.00 C ATOM 0 H THR A 27 -1.302 14.437 -5.807 1.00 0.00 H new ATOM 0 HA THR A 27 -1.962 15.108 -2.998 1.00 0.00 H new ATOM 0 HB THR A 27 -1.902 17.386 -3.887 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.285 17.455 -6.241 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.450 17.515 -4.618 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.286 16.370 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.463 15.763 -4.929 1.00 0.00 H new ATOM 392 N ARG A 28 -4.075 14.772 -5.409 1.00 0.00 N ATOM 393 CA ARG A 28 -5.493 14.703 -5.718 1.00 0.00 C ATOM 394 C ARG A 28 -5.859 13.304 -6.220 1.00 0.00 C ATOM 395 O ARG A 28 -5.782 13.030 -7.417 1.00 0.00 O ATOM 396 CB ARG A 28 -5.877 15.735 -6.780 1.00 0.00 C ATOM 397 CG ARG A 28 -6.051 17.122 -6.159 1.00 0.00 C ATOM 398 CD ARG A 28 -7.417 17.252 -5.482 1.00 0.00 C ATOM 399 NE ARG A 28 -7.486 18.520 -4.721 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.539 18.897 -3.984 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.619 18.107 -3.905 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.513 20.064 -3.327 1.00 0.00 N ATOM 0 H ARG A 28 -3.460 14.437 -6.150 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.043 14.920 -4.802 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.108 15.772 -7.551 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.803 15.432 -7.268 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.261 17.299 -5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.949 17.885 -6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.208 17.225 -6.232 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.583 16.407 -4.813 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.681 19.146 -4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.639 17.219 -4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.421 18.394 -3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.691 20.665 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.315 20.351 -2.766 1.00 0.00 H new ATOM 416 N PRO A 29 -6.260 12.434 -5.255 1.00 0.00 N ATOM 417 CA PRO A 29 -6.638 11.071 -5.586 1.00 0.00 C ATOM 418 C PRO A 29 -8.019 11.030 -6.245 1.00 0.00 C ATOM 419 O PRO A 29 -8.711 12.045 -6.309 1.00 0.00 O ATOM 420 CB PRO A 29 -6.587 10.316 -4.268 1.00 0.00 C ATOM 421 CG PRO A 29 -6.636 11.376 -3.179 1.00 0.00 C ATOM 422 CD PRO A 29 -6.364 12.723 -3.828 1.00 0.00 C ATOM 0 HA PRO A 29 -5.969 10.615 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.427 9.626 -4.180 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.677 9.721 -4.193 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.611 11.377 -2.691 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.894 11.167 -2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.169 13.430 -3.625 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.445 13.168 -3.446 1.00 0.00 H new ATOM 430 N LYS A 30 -8.378 9.846 -6.719 1.00 0.00 N ATOM 431 CA LYS A 30 -9.663 9.659 -7.370 1.00 0.00 C ATOM 432 C LYS A 30 -10.780 9.788 -6.333 1.00 0.00 C ATOM 433 O LYS A 30 -10.511 9.921 -5.140 1.00 0.00 O ATOM 434 CB LYS A 30 -9.688 8.336 -8.138 1.00 0.00 C ATOM 435 CG LYS A 30 -9.779 8.578 -9.646 1.00 0.00 C ATOM 436 CD LYS A 30 -10.485 7.415 -10.346 1.00 0.00 C ATOM 437 CE LYS A 30 -9.486 6.554 -11.121 1.00 0.00 C ATOM 438 NZ LYS A 30 -9.913 5.137 -11.120 1.00 0.00 N ATOM 0 H LYS A 30 -7.801 9.007 -6.665 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.828 10.437 -8.115 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.789 7.763 -7.912 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.538 7.737 -7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.320 9.505 -9.837 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.778 8.702 -10.059 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.003 6.802 -9.608 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.243 7.802 -11.028 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.405 6.915 -12.146 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.496 6.642 -10.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.224 4.566 -11.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.968 4.792 -10.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.848 5.056 -11.569 1.00 0.00 H new ATOM 452 N PRO A 31 -12.042 9.744 -6.838 1.00 0.00 N ATOM 453 CA PRO A 31 -13.201 9.855 -5.968 1.00 0.00 C ATOM 454 C PRO A 31 -13.429 8.557 -5.191 1.00 0.00 C ATOM 455 O PRO A 31 -14.095 7.646 -5.680 1.00 0.00 O ATOM 456 CB PRO A 31 -14.355 10.205 -6.893 1.00 0.00 C ATOM 457 CG PRO A 31 -13.899 9.822 -8.291 1.00 0.00 C ATOM 458 CD PRO A 31 -12.398 9.588 -8.245 1.00 0.00 C ATOM 0 HA PRO A 31 -13.079 10.618 -5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.258 9.662 -6.614 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.592 11.267 -6.837 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.415 8.923 -8.628 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.140 10.613 -9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.141 8.594 -8.611 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.866 10.305 -8.870 1.00 0.00 H new ATOM 466 N GLY A 32 -12.864 8.515 -3.993 1.00 0.00 N ATOM 467 CA GLY A 32 -12.998 7.343 -3.144 1.00 0.00 C ATOM 468 C GLY A 32 -11.628 6.753 -2.804 1.00 0.00 C ATOM 469 O GLY A 32 -11.541 5.689 -2.193 1.00 0.00 O ATOM 0 H GLY A 32 -12.313 9.273 -3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.520 7.612 -2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.606 6.592 -3.648 1.00 0.00 H new ATOM 473 N GLU A 33 -10.592 7.469 -3.215 1.00 0.00 N ATOM 474 CA GLU A 33 -9.231 7.030 -2.962 1.00 0.00 C ATOM 475 C GLU A 33 -8.566 7.933 -1.921 1.00 0.00 C ATOM 476 O GLU A 33 -9.134 8.949 -1.523 1.00 0.00 O ATOM 477 CB GLU A 33 -8.416 6.994 -4.257 1.00 0.00 C ATOM 478 CG GLU A 33 -8.776 5.768 -5.097 1.00 0.00 C ATOM 479 CD GLU A 33 -8.223 5.895 -6.518 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.065 6.349 -6.637 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.971 5.535 -7.453 1.00 0.00 O ATOM 0 H GLU A 33 -10.668 8.351 -3.722 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.266 6.015 -2.565 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.601 7.901 -4.833 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.352 6.978 -4.021 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.376 4.870 -4.626 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.859 5.653 -5.133 1.00 0.00 H new ATOM 488 N LEU A 34 -7.373 7.530 -1.510 1.00 0.00 N ATOM 489 CA LEU A 34 -6.625 8.290 -0.523 1.00 0.00 C ATOM 490 C LEU A 34 -5.470 9.018 -1.214 1.00 0.00 C ATOM 491 O LEU A 34 -5.039 8.620 -2.295 1.00 0.00 O ATOM 492 CB LEU A 34 -6.180 7.384 0.627 1.00 0.00 C ATOM 493 CG LEU A 34 -4.901 7.803 1.355 1.00 0.00 C ATOM 494 CD1 LEU A 34 -5.191 8.891 2.390 1.00 0.00 C ATOM 495 CD2 LEU A 34 -4.202 6.591 1.976 1.00 0.00 C ATOM 0 H LEU A 34 -6.906 6.687 -1.843 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.258 9.053 -0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.989 7.332 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.038 6.377 0.236 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.215 8.230 0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.265 9.171 2.893 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.611 9.764 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.903 8.514 3.124 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.296 6.916 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.871 6.112 2.692 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.941 5.880 1.192 1.00 0.00 H new ATOM 507 N ALA A 35 -5.003 10.072 -0.562 1.00 0.00 N ATOM 508 CA ALA A 35 -3.906 10.860 -1.100 1.00 0.00 C ATOM 509 C ALA A 35 -2.619 10.515 -0.348 1.00 0.00 C ATOM 510 O ALA A 35 -2.666 10.062 0.795 1.00 0.00 O ATOM 511 CB ALA A 35 -4.254 12.347 -1.010 1.00 0.00 C ATOM 0 H ALA A 35 -5.364 10.399 0.334 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.745 10.626 -2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.432 12.938 -1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.159 12.544 -1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.420 12.619 0.032 1.00 0.00 H new ATOM 517 N PHE A 36 -1.500 10.742 -1.020 1.00 0.00 N ATOM 518 CA PHE A 36 -0.203 10.461 -0.430 1.00 0.00 C ATOM 519 C PHE A 36 0.921 11.106 -1.244 1.00 0.00 C ATOM 520 O PHE A 36 0.770 11.338 -2.442 1.00 0.00 O ATOM 521 CB PHE A 36 -0.023 8.942 -0.448 1.00 0.00 C ATOM 522 CG PHE A 36 -0.448 8.280 -1.761 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.424 8.213 -2.802 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.698 7.760 -1.886 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.030 7.599 -4.021 1.00 0.00 C ATOM 526 CE2 PHE A 36 -2.092 7.146 -3.105 1.00 0.00 C ATOM 527 CZ PHE A 36 -1.220 7.079 -4.146 1.00 0.00 C ATOM 0 H PHE A 36 -1.465 11.117 -1.968 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.159 10.864 0.582 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.025 8.708 -0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.600 8.508 0.369 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.417 8.627 -2.702 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.391 7.814 -1.059 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.723 7.545 -4.848 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.085 6.732 -3.205 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.520 6.613 -5.073 1.00 0.00 H new ATOM 537 N ARG A 37 2.023 11.376 -0.560 1.00 0.00 N ATOM 538 CA ARG A 37 3.172 11.990 -1.204 1.00 0.00 C ATOM 539 C ARG A 37 4.122 10.913 -1.733 1.00 0.00 C ATOM 540 O ARG A 37 3.899 9.723 -1.517 1.00 0.00 O ATOM 541 CB ARG A 37 3.930 12.896 -0.232 1.00 0.00 C ATOM 542 CG ARG A 37 3.327 14.303 -0.212 1.00 0.00 C ATOM 543 CD ARG A 37 1.800 14.244 -0.147 1.00 0.00 C ATOM 544 NE ARG A 37 1.272 15.482 0.470 1.00 0.00 N ATOM 545 CZ ARG A 37 1.323 15.749 1.782 1.00 0.00 C ATOM 546 NH1 ARG A 37 1.879 14.867 2.623 1.00 0.00 N ATOM 547 NH2 ARG A 37 0.818 16.897 2.252 1.00 0.00 N ATOM 0 H ARG A 37 2.145 11.181 0.434 1.00 0.00 H new ATOM 0 HA ARG A 37 2.804 12.594 -2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.898 12.468 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.979 12.950 -0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.710 14.855 0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.636 14.848 -1.104 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.389 14.124 -1.149 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.486 13.376 0.433 1.00 0.00 H new ATOM 0 HE ARG A 37 0.842 16.175 -0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.263 13.993 2.264 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.918 15.070 3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.395 17.568 1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.857 17.100 3.251 1.00 0.00 H new ATOM 561 N LYS A 38 5.162 11.370 -2.415 1.00 0.00 N ATOM 562 CA LYS A 38 6.147 10.460 -2.976 1.00 0.00 C ATOM 563 C LYS A 38 7.157 10.078 -1.892 1.00 0.00 C ATOM 564 O LYS A 38 7.813 10.945 -1.317 1.00 0.00 O ATOM 565 CB LYS A 38 6.786 11.067 -4.226 1.00 0.00 C ATOM 566 CG LYS A 38 7.778 10.093 -4.863 1.00 0.00 C ATOM 567 CD LYS A 38 8.945 10.842 -5.510 1.00 0.00 C ATOM 568 CE LYS A 38 8.820 10.838 -7.035 1.00 0.00 C ATOM 569 NZ LYS A 38 10.142 11.059 -7.664 1.00 0.00 N ATOM 0 H LYS A 38 5.344 12.358 -2.592 1.00 0.00 H new ATOM 0 HA LYS A 38 5.669 9.538 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.010 11.324 -4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.298 11.993 -3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.157 9.407 -4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.268 9.489 -5.614 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.969 11.869 -5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.887 10.378 -5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.406 9.887 -7.369 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.126 11.617 -7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.039 11.053 -8.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.522 11.978 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.794 10.301 -7.377 1.00 0.00 H new ATOM 583 N GLY A 39 7.250 8.780 -1.646 1.00 0.00 N ATOM 584 CA GLY A 39 8.170 8.273 -0.642 1.00 0.00 C ATOM 585 C GLY A 39 7.529 8.291 0.748 1.00 0.00 C ATOM 586 O GLY A 39 8.151 8.724 1.716 1.00 0.00 O ATOM 0 H GLY A 39 6.704 8.064 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.467 7.256 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.077 8.878 -0.636 1.00 0.00 H new ATOM 590 N ASP A 40 6.293 7.817 0.800 1.00 0.00 N ATOM 591 CA ASP A 40 5.561 7.773 2.055 1.00 0.00 C ATOM 592 C ASP A 40 5.485 6.326 2.546 1.00 0.00 C ATOM 593 O ASP A 40 5.386 5.399 1.744 1.00 0.00 O ATOM 594 CB ASP A 40 4.131 8.288 1.876 1.00 0.00 C ATOM 595 CG ASP A 40 3.760 9.483 2.756 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.903 9.346 3.990 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.341 10.507 2.175 1.00 0.00 O ATOM 0 H ASP A 40 5.780 7.460 -0.006 1.00 0.00 H new ATOM 0 HA ASP A 40 6.084 8.404 2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.989 8.567 0.832 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.438 7.473 2.085 1.00 0.00 H new ATOM 602 N VAL A 41 5.533 6.178 3.862 1.00 0.00 N ATOM 603 CA VAL A 41 5.471 4.860 4.470 1.00 0.00 C ATOM 604 C VAL A 41 4.024 4.549 4.855 1.00 0.00 C ATOM 605 O VAL A 41 3.366 5.353 5.514 1.00 0.00 O ATOM 606 CB VAL A 41 6.435 4.784 5.655 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.194 3.517 6.478 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.889 4.865 5.186 1.00 0.00 C ATOM 0 H VAL A 41 5.614 6.950 4.524 1.00 0.00 H new ATOM 0 HA VAL A 41 5.790 4.097 3.760 1.00 0.00 H new ATOM 0 HB VAL A 41 6.243 5.643 6.298 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.893 3.488 7.314 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.173 3.519 6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.345 2.640 5.848 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.553 4.809 6.048 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.100 4.036 4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.051 5.808 4.664 1.00 0.00 H new ATOM 618 N VAL A 42 3.569 3.380 4.428 1.00 0.00 N ATOM 619 CA VAL A 42 2.212 2.952 4.720 1.00 0.00 C ATOM 620 C VAL A 42 2.221 1.474 5.115 1.00 0.00 C ATOM 621 O VAL A 42 2.935 0.672 4.515 1.00 0.00 O ATOM 622 CB VAL A 42 1.302 3.246 3.525 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.157 4.753 3.304 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.815 2.553 2.262 1.00 0.00 C ATOM 0 H VAL A 42 4.117 2.716 3.882 1.00 0.00 H new ATOM 0 HA VAL A 42 1.809 3.511 5.564 1.00 0.00 H new ATOM 0 HB VAL A 42 0.314 2.844 3.749 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.506 4.934 2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.725 5.211 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.138 5.189 3.112 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.150 2.778 1.428 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.819 2.911 2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.842 1.475 2.424 1.00 0.00 H new ATOM 634 N THR A 43 1.419 1.159 6.122 1.00 0.00 N ATOM 635 CA THR A 43 1.326 -0.209 6.604 1.00 0.00 C ATOM 636 C THR A 43 0.198 -0.952 5.885 1.00 0.00 C ATOM 637 O THR A 43 -0.937 -0.480 5.851 1.00 0.00 O ATOM 638 CB THR A 43 1.152 -0.163 8.123 1.00 0.00 C ATOM 639 OG1 THR A 43 2.422 0.268 8.605 1.00 0.00 O ATOM 640 CG2 THR A 43 0.975 -1.555 8.734 1.00 0.00 C ATOM 0 H THR A 43 0.828 1.827 6.617 1.00 0.00 H new ATOM 0 HA THR A 43 2.234 -0.770 6.383 1.00 0.00 H new ATOM 0 HB THR A 43 0.289 0.455 8.371 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.398 0.327 9.583 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.856 -1.466 9.814 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.090 -2.029 8.309 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.853 -2.163 8.515 1.00 0.00 H new ATOM 648 N ILE A 44 0.550 -2.102 5.329 1.00 0.00 N ATOM 649 CA ILE A 44 -0.418 -2.915 4.614 1.00 0.00 C ATOM 650 C ILE A 44 -1.465 -3.439 5.599 1.00 0.00 C ATOM 651 O ILE A 44 -1.170 -4.304 6.422 1.00 0.00 O ATOM 652 CB ILE A 44 0.288 -4.017 3.823 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.203 -3.423 2.750 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.723 -5.002 3.232 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.387 -2.870 1.579 1.00 0.00 C ATOM 0 H ILE A 44 1.493 -2.490 5.360 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.948 -2.314 3.875 1.00 0.00 H new ATOM 0 HB ILE A 44 0.921 -4.578 4.511 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.809 -2.627 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.891 -4.188 2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.194 -5.775 2.675 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.296 -5.462 4.037 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.400 -4.471 2.563 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.061 -2.454 0.830 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.199 -3.673 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.283 -2.089 1.939 1.00 0.00 H new ATOM 667 N LEU A 45 -2.666 -2.893 5.482 1.00 0.00 N ATOM 668 CA LEU A 45 -3.759 -3.294 6.353 1.00 0.00 C ATOM 669 C LEU A 45 -4.368 -4.597 5.831 1.00 0.00 C ATOM 670 O LEU A 45 -4.358 -5.613 6.525 1.00 0.00 O ATOM 671 CB LEU A 45 -4.772 -2.158 6.500 1.00 0.00 C ATOM 672 CG LEU A 45 -4.188 -0.768 6.764 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.167 0.328 6.340 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.761 -0.621 8.226 1.00 0.00 C ATOM 0 H LEU A 45 -2.907 -2.176 4.798 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.391 -3.493 7.359 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.371 -2.112 5.590 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.451 -2.406 7.316 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.292 -0.653 6.154 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.727 1.305 6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.378 0.235 5.275 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.094 0.226 6.904 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.350 0.376 8.386 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.626 -0.765 8.874 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.003 -1.368 8.461 1.00 0.00 H new ATOM 686 N GLU A 46 -4.883 -4.526 4.612 1.00 0.00 N ATOM 687 CA GLU A 46 -5.496 -5.687 3.990 1.00 0.00 C ATOM 688 C GLU A 46 -5.104 -5.766 2.513 1.00 0.00 C ATOM 689 O GLU A 46 -5.328 -4.822 1.756 1.00 0.00 O ATOM 690 CB GLU A 46 -7.017 -5.658 4.152 1.00 0.00 C ATOM 691 CG GLU A 46 -7.541 -7.007 4.650 1.00 0.00 C ATOM 692 CD GLU A 46 -8.661 -6.815 5.675 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.735 -6.331 5.258 1.00 0.00 O ATOM 694 OE2 GLU A 46 -8.417 -7.158 6.852 1.00 0.00 O ATOM 0 H GLU A 46 -4.888 -3.682 4.039 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.127 -6.581 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.297 -4.873 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.483 -5.412 3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.910 -7.591 3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.726 -7.575 5.099 1.00 0.00 H new ATOM 784 N TRP A 53 -5.362 -3.226 -5.944 1.00 0.00 N ATOM 785 CA TRP A 53 -5.451 -2.178 -4.942 1.00 0.00 C ATOM 786 C TRP A 53 -4.948 -2.748 -3.614 1.00 0.00 C ATOM 787 O TRP A 53 -5.007 -3.957 -3.392 1.00 0.00 O ATOM 788 CB TRP A 53 -6.875 -1.624 -4.853 1.00 0.00 C ATOM 789 CG TRP A 53 -7.281 -0.758 -6.047 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.963 -1.128 -7.140 1.00 0.00 C ATOM 791 CD2 TRP A 53 -7.003 0.646 -6.225 1.00 0.00 C ATOM 792 NE1 TRP A 53 -8.143 -0.069 -8.006 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.541 1.044 -7.432 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.318 1.551 -5.394 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.450 2.355 -7.917 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.237 2.856 -5.893 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.773 3.273 -7.106 1.00 0.00 C ATOM 0 HA TRP A 53 -4.824 -1.329 -5.216 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.573 -2.457 -4.767 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.968 -1.034 -3.941 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -8.326 -2.129 -7.320 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.629 -0.098 -8.903 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.889 1.262 -4.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.879 2.642 -8.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.721 3.591 -5.293 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.667 4.301 -7.421 1.00 0.00 H new ATOM 808 N TYR A 54 -4.464 -1.852 -2.767 1.00 0.00 N ATOM 809 CA TYR A 54 -3.950 -2.251 -1.468 1.00 0.00 C ATOM 810 C TYR A 54 -4.364 -1.253 -0.385 1.00 0.00 C ATOM 811 O TYR A 54 -4.122 -0.054 -0.516 1.00 0.00 O ATOM 812 CB TYR A 54 -2.426 -2.244 -1.596 1.00 0.00 C ATOM 813 CG TYR A 54 -1.842 -3.541 -2.160 1.00 0.00 C ATOM 814 CD1 TYR A 54 -1.681 -3.690 -3.522 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.478 -4.562 -1.306 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.132 -4.911 -4.053 1.00 0.00 C ATOM 817 CE2 TYR A 54 -0.929 -5.783 -1.836 1.00 0.00 C ATOM 818 CZ TYR A 54 -0.783 -5.898 -3.183 1.00 0.00 C ATOM 819 OH TYR A 54 -0.265 -7.051 -3.684 1.00 0.00 O ATOM 0 H TYR A 54 -4.417 -0.851 -2.955 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.340 -3.228 -1.185 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.130 -1.415 -2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -1.990 -2.058 -0.614 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.967 -2.891 -4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.605 -4.445 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.000 -5.041 -5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.640 -6.589 -1.178 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.061 -7.665 -2.948 1.00 0.00 H new ATOM 829 N ARG A 55 -4.980 -1.784 0.661 1.00 0.00 N ATOM 830 CA ARG A 55 -5.429 -0.955 1.766 1.00 0.00 C ATOM 831 C ARG A 55 -4.304 -0.778 2.788 1.00 0.00 C ATOM 832 O ARG A 55 -3.966 -1.713 3.512 1.00 0.00 O ATOM 833 CB ARG A 55 -6.646 -1.572 2.459 1.00 0.00 C ATOM 834 CG ARG A 55 -7.225 -0.616 3.504 1.00 0.00 C ATOM 835 CD ARG A 55 -8.753 -0.589 3.435 1.00 0.00 C ATOM 836 NE ARG A 55 -9.228 0.803 3.270 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.515 1.170 3.335 1.00 0.00 C ATOM 838 NH1 ARG A 55 -11.464 0.251 3.561 1.00 0.00 N ATOM 839 NH2 ARG A 55 -10.854 2.456 3.173 1.00 0.00 N ATOM 0 H ARG A 55 -5.179 -2.779 0.766 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.711 0.016 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.409 -1.811 1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.361 -2.509 2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.908 -0.925 4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.832 0.388 3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.098 -1.201 2.602 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.174 -1.020 4.343 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.532 1.528 3.096 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.207 -0.728 3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.444 0.531 3.610 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.132 3.156 3.000 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.834 2.735 3.222 1.00 0.00 H new ATOM 853 N VAL A 56 -3.756 0.428 2.814 1.00 0.00 N ATOM 854 CA VAL A 56 -2.676 0.740 3.736 1.00 0.00 C ATOM 855 C VAL A 56 -3.078 1.939 4.598 1.00 0.00 C ATOM 856 O VAL A 56 -4.071 2.606 4.315 1.00 0.00 O ATOM 857 CB VAL A 56 -1.377 0.969 2.961 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.070 -0.217 2.043 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.435 2.276 2.168 1.00 0.00 C ATOM 0 H VAL A 56 -4.039 1.201 2.212 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.494 -0.098 4.409 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.565 1.052 3.684 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.142 -0.029 1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.965 -1.122 2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.884 -0.345 1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.499 2.415 1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.262 2.235 1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.585 3.111 2.853 1.00 0.00 H new ATOM 869 N LYS A 57 -2.284 2.175 5.632 1.00 0.00 N ATOM 870 CA LYS A 57 -2.544 3.281 6.537 1.00 0.00 C ATOM 871 C LYS A 57 -1.431 4.322 6.397 1.00 0.00 C ATOM 872 O LYS A 57 -0.255 4.006 6.575 1.00 0.00 O ATOM 873 CB LYS A 57 -2.732 2.771 7.967 1.00 0.00 C ATOM 874 CG LYS A 57 -2.999 3.928 8.932 1.00 0.00 C ATOM 875 CD LYS A 57 -2.134 3.806 10.188 1.00 0.00 C ATOM 876 CE LYS A 57 -2.421 4.948 11.165 1.00 0.00 C ATOM 877 NZ LYS A 57 -3.597 4.628 12.004 1.00 0.00 N ATOM 0 H LYS A 57 -1.461 1.619 5.863 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.479 3.776 6.274 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.563 2.067 7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.842 2.228 8.283 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.793 4.876 8.435 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.053 3.937 9.211 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.326 2.850 10.675 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.080 3.817 9.910 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.551 5.120 11.798 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.601 5.870 10.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.778 5.413 12.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.429 4.486 11.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.412 3.759 12.545 1.00 0.00 H new ATOM 891 N HIS A 58 -1.841 5.541 6.079 1.00 0.00 N ATOM 892 CA HIS A 58 -0.893 6.629 5.912 1.00 0.00 C ATOM 893 C HIS A 58 -0.328 7.031 7.276 1.00 0.00 C ATOM 894 O HIS A 58 -1.082 7.318 8.204 1.00 0.00 O ATOM 895 CB HIS A 58 -1.537 7.802 5.169 1.00 0.00 C ATOM 896 CG HIS A 58 -0.574 8.588 4.311 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.272 9.554 4.827 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.332 8.540 2.970 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.986 10.059 3.831 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.609 9.430 2.681 1.00 0.00 N ATOM 0 H HIS A 58 -2.817 5.799 5.933 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.058 6.297 5.294 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.342 7.422 4.540 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.991 8.474 5.897 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.823 7.888 2.263 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.735 10.833 3.915 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.988 9.613 1.752 1.00 0.00 H new ATOM 908 N HIS A 59 0.995 7.039 7.354 1.00 0.00 N ATOM 909 CA HIS A 59 1.670 7.400 8.589 1.00 0.00 C ATOM 910 C HIS A 59 1.361 8.858 8.935 1.00 0.00 C ATOM 911 O HIS A 59 0.558 9.132 9.826 1.00 0.00 O ATOM 912 CB HIS A 59 3.171 7.120 8.490 1.00 0.00 C ATOM 913 CG HIS A 59 3.744 6.414 9.696 1.00 0.00 C ATOM 914 ND1 HIS A 59 3.477 5.088 9.986 1.00 0.00 N ATOM 915 CD2 HIS A 59 4.574 6.864 10.680 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.120 4.764 11.098 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.799 5.867 11.527 1.00 0.00 N ATOM 0 H HIS A 59 1.617 6.801 6.582 1.00 0.00 H new ATOM 0 HA HIS A 59 1.297 6.782 9.405 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.360 6.515 7.603 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.698 8.064 8.350 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.979 7.862 10.757 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.109 3.798 11.580 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.383 5.917 12.361 1.00 0.00 H new ATOM 925 N THR A 60 2.013 9.756 8.211 1.00 0.00 N ATOM 926 CA THR A 60 1.818 11.179 8.430 1.00 0.00 C ATOM 927 C THR A 60 0.327 11.500 8.552 1.00 0.00 C ATOM 928 O THR A 60 -0.132 11.942 9.604 1.00 0.00 O ATOM 929 CB THR A 60 2.512 11.932 7.293 1.00 0.00 C ATOM 930 OG1 THR A 60 3.901 11.732 7.540 1.00 0.00 O ATOM 931 CG2 THR A 60 2.329 13.447 7.397 1.00 0.00 C ATOM 0 H THR A 60 2.677 9.525 7.472 1.00 0.00 H new ATOM 0 HA THR A 60 2.265 11.500 9.371 1.00 0.00 H new ATOM 0 HB THR A 60 2.122 11.584 6.337 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.425 12.186 6.848 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.841 13.933 6.566 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.267 13.689 7.360 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.749 13.800 8.339 1.00 0.00 H new ATOM 939 N SER A 61 -0.387 11.266 7.461 1.00 0.00 N ATOM 940 CA SER A 61 -1.816 11.525 7.432 1.00 0.00 C ATOM 941 C SER A 61 -2.499 10.823 8.607 1.00 0.00 C ATOM 942 O SER A 61 -3.101 11.475 9.459 1.00 0.00 O ATOM 943 CB SER A 61 -2.432 11.066 6.109 1.00 0.00 C ATOM 944 OG SER A 61 -2.838 12.165 5.298 1.00 0.00 O ATOM 0 H SER A 61 -0.002 10.900 6.590 1.00 0.00 H new ATOM 0 HA SER A 61 -1.970 12.600 7.520 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.708 10.461 5.563 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.292 10.428 6.312 1.00 0.00 H new ATOM 0 HG SER A 61 -3.075 11.842 4.404 1.00 0.00 H new ATOM 950 N GLY A 62 -2.383 9.503 8.616 1.00 0.00 N ATOM 951 CA GLY A 62 -2.982 8.706 9.673 1.00 0.00 C ATOM 952 C GLY A 62 -4.343 8.157 9.241 1.00 0.00 C ATOM 953 O GLY A 62 -5.089 7.624 10.061 1.00 0.00 O ATOM 0 H GLY A 62 -1.883 8.965 7.908 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.318 7.881 9.932 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.099 9.314 10.570 1.00 0.00 H new ATOM 957 N GLN A 63 -4.625 8.306 7.955 1.00 0.00 N ATOM 958 CA GLN A 63 -5.883 7.832 7.405 1.00 0.00 C ATOM 959 C GLN A 63 -5.695 6.457 6.759 1.00 0.00 C ATOM 960 O GLN A 63 -4.577 5.950 6.685 1.00 0.00 O ATOM 961 CB GLN A 63 -6.455 8.835 6.401 1.00 0.00 C ATOM 962 CG GLN A 63 -6.211 10.273 6.863 1.00 0.00 C ATOM 963 CD GLN A 63 -6.529 11.269 5.747 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.641 11.354 5.253 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.492 12.016 5.377 1.00 0.00 N ATOM 0 H GLN A 63 -4.003 8.748 7.278 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.600 7.735 8.220 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.996 8.680 5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.525 8.665 6.281 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.829 10.488 7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.172 10.388 7.173 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.587 11.894 5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.602 12.711 4.638 1.00 0.00 H new ATOM 974 N GLU A 64 -6.807 5.893 6.310 1.00 0.00 N ATOM 975 CA GLU A 64 -6.779 4.587 5.673 1.00 0.00 C ATOM 976 C GLU A 64 -7.557 4.622 4.356 1.00 0.00 C ATOM 977 O GLU A 64 -8.763 4.863 4.349 1.00 0.00 O ATOM 978 CB GLU A 64 -7.332 3.510 6.608 1.00 0.00 C ATOM 979 CG GLU A 64 -6.415 3.310 7.817 1.00 0.00 C ATOM 980 CD GLU A 64 -6.911 2.160 8.696 1.00 0.00 C ATOM 981 OE1 GLU A 64 -7.202 1.090 8.120 1.00 0.00 O ATOM 982 OE2 GLU A 64 -6.988 2.378 9.925 1.00 0.00 O ATOM 0 H GLU A 64 -7.733 6.316 6.375 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.742 4.333 5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.329 3.794 6.946 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.435 2.570 6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.400 3.102 7.478 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.373 4.228 8.403 1.00 0.00 H new ATOM 989 N GLY A 65 -6.834 4.378 3.272 1.00 0.00 N ATOM 990 CA GLY A 65 -7.441 4.379 1.952 1.00 0.00 C ATOM 991 C GLY A 65 -6.766 3.355 1.038 1.00 0.00 C ATOM 992 O GLY A 65 -5.694 2.843 1.358 1.00 0.00 O ATOM 0 H GLY A 65 -5.834 4.178 3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.504 4.152 2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.361 5.373 1.512 1.00 0.00 H new ATOM 996 N LEU A 66 -7.422 3.085 -0.081 1.00 0.00 N ATOM 997 CA LEU A 66 -6.898 2.131 -1.044 1.00 0.00 C ATOM 998 C LEU A 66 -5.755 2.779 -1.828 1.00 0.00 C ATOM 999 O LEU A 66 -5.752 3.991 -2.040 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.023 1.592 -1.930 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.190 0.925 -1.200 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.438 0.883 -2.084 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.799 -0.466 -0.696 1.00 0.00 C ATOM 0 H LEU A 66 -8.312 3.510 -0.342 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.482 1.263 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.416 2.416 -2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.596 0.871 -2.627 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.434 1.528 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.253 0.404 -1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.729 1.899 -2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.223 0.316 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.647 -0.918 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.512 -1.092 -1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.959 -0.380 -0.007 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.813 1.943 -2.238 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.667 2.419 -2.994 1.00 0.00 C ATOM 1017 C LEU A 67 -3.514 1.579 -4.263 1.00 0.00 C ATOM 1018 O LEU A 67 -3.837 0.392 -4.269 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.415 2.438 -2.114 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.692 3.782 -2.004 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.935 3.891 -0.679 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.777 4.012 -3.208 1.00 0.00 C ATOM 0 H LEU A 67 -4.820 0.938 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.821 3.450 -3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.695 2.116 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.712 1.700 -2.501 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.441 4.574 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.430 4.856 -0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.638 3.804 0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.197 3.091 -0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.275 4.974 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.032 3.218 -3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.371 4.008 -4.122 1.00 0.00 H new ATOM 1034 N ALA A 68 -3.021 2.228 -5.308 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.821 1.555 -6.580 1.00 0.00 C ATOM 1036 C ALA A 68 -1.711 0.513 -6.433 1.00 0.00 C ATOM 1037 O ALA A 68 -0.567 0.856 -6.138 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.508 2.591 -7.662 1.00 0.00 C ATOM 0 H ALA A 68 -2.754 3.212 -5.300 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.727 1.030 -6.883 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.358 2.086 -8.616 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.340 3.290 -7.748 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.603 3.136 -7.393 1.00 0.00 H new ATOM 1044 N ALA A 69 -2.087 -0.740 -6.644 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.138 -1.835 -6.538 1.00 0.00 C ATOM 1046 C ALA A 69 0.075 -1.539 -7.422 1.00 0.00 C ATOM 1047 O ALA A 69 1.162 -2.065 -7.187 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.828 -3.147 -6.914 1.00 0.00 C ATOM 0 H ALA A 69 -3.037 -1.021 -6.888 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.782 -1.937 -5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.116 -3.968 -6.834 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.664 -3.325 -6.238 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.196 -3.084 -7.938 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.151 -0.699 -8.421 1.00 0.00 N ATOM 1055 CA GLY A 70 0.910 -0.327 -9.342 1.00 0.00 C ATOM 1056 C GLY A 70 1.458 1.063 -9.014 1.00 0.00 C ATOM 1057 O GLY A 70 1.840 1.811 -9.913 1.00 0.00 O ATOM 0 H GLY A 70 -1.054 -0.265 -8.613 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.715 -1.060 -9.291 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.531 -0.341 -10.364 1.00 0.00 H new ATOM 1061 N ALA A 71 1.478 1.367 -7.725 1.00 0.00 N ATOM 1062 CA ALA A 71 1.973 2.655 -7.268 1.00 0.00 C ATOM 1063 C ALA A 71 2.632 2.486 -5.897 1.00 0.00 C ATOM 1064 O ALA A 71 2.746 3.445 -5.137 1.00 0.00 O ATOM 1065 CB ALA A 71 0.823 3.664 -7.241 1.00 0.00 C ATOM 0 H ALA A 71 1.160 0.744 -6.983 1.00 0.00 H new ATOM 0 HA ALA A 71 2.729 3.040 -7.952 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.194 4.630 -6.898 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.408 3.770 -8.243 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.046 3.312 -6.562 1.00 0.00 H new ATOM 1071 N LEU A 72 3.048 1.258 -5.624 1.00 0.00 N ATOM 1072 CA LEU A 72 3.692 0.951 -4.358 1.00 0.00 C ATOM 1073 C LEU A 72 5.001 0.204 -4.625 1.00 0.00 C ATOM 1074 O LEU A 72 5.157 -0.428 -5.668 1.00 0.00 O ATOM 1075 CB LEU A 72 2.731 0.197 -3.437 1.00 0.00 C ATOM 1076 CG LEU A 72 1.456 0.945 -3.040 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.358 -0.031 -2.613 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.747 1.989 -1.960 1.00 0.00 C ATOM 0 H LEU A 72 2.952 0.464 -6.257 1.00 0.00 H new ATOM 0 HA LEU A 72 3.950 1.869 -3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.445 -0.734 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.268 -0.073 -2.528 1.00 0.00 H new ATOM 0 HG LEU A 72 1.088 1.481 -3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.537 0.526 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.126 -0.702 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.701 -0.614 -1.758 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.825 2.506 -1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.152 1.495 -1.077 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.472 2.710 -2.337 1.00 0.00 H new ATOM 1090 N ARG A 73 5.907 0.301 -3.663 1.00 0.00 N ATOM 1091 CA ARG A 73 7.197 -0.357 -3.781 1.00 0.00 C ATOM 1092 C ARG A 73 7.686 -0.817 -2.406 1.00 0.00 C ATOM 1093 O ARG A 73 7.092 -0.472 -1.385 1.00 0.00 O ATOM 1094 CB ARG A 73 8.238 0.579 -4.398 1.00 0.00 C ATOM 1095 CG ARG A 73 8.417 1.837 -3.547 1.00 0.00 C ATOM 1096 CD ARG A 73 9.794 1.857 -2.880 1.00 0.00 C ATOM 1097 NE ARG A 73 10.232 3.254 -2.663 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.455 3.601 -2.241 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.370 2.656 -1.989 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.764 4.894 -2.072 1.00 0.00 N ATOM 0 H ARG A 73 5.773 0.825 -2.798 1.00 0.00 H new ATOM 0 HA ARG A 73 7.070 -1.221 -4.433 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.191 0.059 -4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.930 0.858 -5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.299 2.723 -4.171 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.639 1.878 -2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.754 1.328 -1.928 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.517 1.333 -3.505 1.00 0.00 H new ATOM 0 HE ARG A 73 9.560 3.999 -2.846 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.136 1.672 -2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.301 2.921 -1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.068 5.614 -2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.695 5.158 -1.751 1.00 0.00 H new ATOM 1114 N GLU A 74 8.762 -1.589 -2.424 1.00 0.00 N ATOM 1115 CA GLU A 74 9.338 -2.100 -1.192 1.00 0.00 C ATOM 1116 C GLU A 74 10.389 -1.127 -0.653 1.00 0.00 C ATOM 1117 O GLU A 74 11.455 -0.969 -1.246 1.00 0.00 O ATOM 1118 CB GLU A 74 9.936 -3.492 -1.402 1.00 0.00 C ATOM 1119 CG GLU A 74 9.790 -4.348 -0.142 1.00 0.00 C ATOM 1120 CD GLU A 74 10.966 -5.315 0.004 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.993 -4.880 0.568 1.00 0.00 O ATOM 1122 OE2 GLU A 74 10.812 -6.469 -0.453 1.00 0.00 O ATOM 0 H GLU A 74 9.251 -1.873 -3.273 1.00 0.00 H new ATOM 0 HA GLU A 74 8.542 -2.190 -0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.439 -3.983 -2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.990 -3.403 -1.665 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.734 -3.703 0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.857 -4.909 -0.186 1.00 0.00 H new ATOM 1129 N ARG A 75 10.052 -0.501 0.465 1.00 0.00 N ATOM 1130 CA ARG A 75 10.953 0.452 1.090 1.00 0.00 C ATOM 1131 C ARG A 75 12.368 -0.125 1.162 1.00 0.00 C ATOM 1132 O ARG A 75 12.554 -1.277 1.548 1.00 0.00 O ATOM 1133 CB ARG A 75 10.483 0.811 2.501 1.00 0.00 C ATOM 1134 CG ARG A 75 11.339 1.931 3.096 1.00 0.00 C ATOM 1135 CD ARG A 75 10.853 2.307 4.497 1.00 0.00 C ATOM 1136 NE ARG A 75 11.792 3.269 5.117 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.786 4.587 4.875 1.00 0.00 C ATOM 1138 NH1 ARG A 75 10.892 5.108 4.024 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.676 5.383 5.482 1.00 0.00 N ATOM 0 H ARG A 75 9.167 -0.635 0.954 1.00 0.00 H new ATOM 0 HA ARG A 75 10.956 1.355 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.439 1.123 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.535 -0.070 3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.380 1.612 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.302 2.806 2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.856 2.744 4.440 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.774 1.413 5.116 1.00 0.00 H new ATOM 0 HE ARG A 75 12.487 2.906 5.769 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.216 4.501 3.560 1.00 0.00 H new ATOM 0 HH12 ARG A 75 10.888 6.111 3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.358 4.986 6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.672 6.386 5.298 1.00 0.00 H new