USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 417 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 33 CYS SG : rot 22:sc= 0.436 USER MOD Set 1.2: A 35 SER OG : rot -130:sc= -0.167 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.863 X(o=0.078,f=0.00079) USER MOD Set 1.4: A 61 CYS SG : rot 113:sc= 0.113! USER MOD Set 1.5: A 63 SER OG : rot -91:sc= 1.09 USER MOD Set 1.6: A 67 CYS SG : rot 113:sc= -0.527 USER MOD Set 2.1: A 49 SER OG : rot 90:sc= -2.79! USER MOD Set 2.2: A 53 GLN : amide:sc= -7.37! C(o=-10!,f=-4.9!) USER MOD Set 3.1: A 18 CYS SG : rot 19:sc= 1.28 USER MOD Set 3.2: A 21 CYS SG : rot 47:sc= 0.229 USER MOD Set 3.3: A 42 CYS SG : rot -68:sc= -1.28! USER MOD Set 3.4: A 45 CYS SG : rot 169:sc= -0.735! USER MOD Single : A 17 CYS SG : rot 27:sc= 0.038 USER MOD Single : A 19 THR OG1 : rot -160:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.0299 X(o=-0.03,f=-0.039) USER MOD Single : A 32 GLN : amide:sc= -1.96! X(o=-2!,f=-2) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0457 USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= 0.728 (180deg=0.567) USER MOD Single : A 46 SER OG : rot -87:sc= -0.707 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 7:sc= 0.0765 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 85 THR OG1 : rot 77:sc= 0.012 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.877 7.837 3.560 1.00 0.00 N ATOM 184 CA CYS A 17 -7.494 7.244 2.379 1.00 0.00 C ATOM 185 C CYS A 17 -6.433 6.724 1.414 1.00 0.00 C ATOM 186 O CYS A 17 -5.419 7.382 1.176 1.00 0.00 O ATOM 187 CB CYS A 17 -8.384 8.268 1.674 1.00 0.00 C ATOM 188 SG CYS A 17 -7.516 9.767 1.155 1.00 0.00 S ATOM 0 HA CYS A 17 -8.107 6.403 2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.834 7.800 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.199 8.546 2.342 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.262 9.493 0.947 1.00 0.00 H new ATOM 194 N CYS A 18 -6.672 5.540 0.861 1.00 0.00 N ATOM 195 CA CYS A 18 -5.737 4.930 -0.076 1.00 0.00 C ATOM 196 C CYS A 18 -5.213 5.962 -1.071 1.00 0.00 C ATOM 197 O CYS A 18 -5.829 7.008 -1.281 1.00 0.00 O ATOM 198 CB CYS A 18 -6.411 3.779 -0.826 1.00 0.00 C ATOM 199 SG CYS A 18 -5.263 2.746 -1.792 1.00 0.00 S ATOM 0 H CYS A 18 -7.506 4.983 1.046 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.894 4.539 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.933 3.148 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.166 4.189 -1.497 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.051 2.920 -1.356 1.00 0.00 H new ATOM 204 N THR A 19 -4.071 5.661 -1.682 1.00 0.00 N ATOM 205 CA THR A 19 -3.464 6.561 -2.653 1.00 0.00 C ATOM 206 C THR A 19 -3.957 6.262 -4.064 1.00 0.00 C ATOM 207 O THR A 19 -4.031 7.155 -4.908 1.00 0.00 O ATOM 208 CB THR A 19 -1.927 6.461 -2.627 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.416 7.071 -1.437 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.320 7.135 -3.849 1.00 0.00 C ATOM 0 H THR A 19 -3.548 4.800 -1.521 1.00 0.00 H new ATOM 0 HA THR A 19 -3.760 7.572 -2.374 1.00 0.00 H new ATOM 0 HB THR A 19 -1.654 5.406 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.469 7.291 -1.563 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.234 7.052 -3.809 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.688 6.649 -4.753 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.603 8.188 -3.862 1.00 0.00 H new ATOM 218 N ILE A 20 -4.294 5.001 -4.313 1.00 0.00 N ATOM 219 CA ILE A 20 -4.782 4.586 -5.622 1.00 0.00 C ATOM 220 C ILE A 20 -6.300 4.711 -5.708 1.00 0.00 C ATOM 221 O ILE A 20 -6.840 5.165 -6.717 1.00 0.00 O ATOM 222 CB ILE A 20 -4.380 3.133 -5.938 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.866 3.032 -6.136 1.00 0.00 C ATOM 224 CG2 ILE A 20 -5.115 2.636 -7.174 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.295 1.685 -5.752 1.00 0.00 C ATOM 0 H ILE A 20 -4.238 4.249 -3.626 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.323 5.250 -6.355 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.661 2.502 -5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.630 3.233 -7.181 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.378 3.807 -5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.820 1.608 -7.384 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.190 2.676 -6.999 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.862 3.267 -8.026 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.218 1.686 -5.918 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.500 1.490 -4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.756 0.907 -6.361 1.00 0.00 H new ATOM 237 N CYS A 21 -6.982 4.307 -4.642 1.00 0.00 N ATOM 238 CA CYS A 21 -8.438 4.375 -4.594 1.00 0.00 C ATOM 239 C CYS A 21 -8.905 5.774 -4.204 1.00 0.00 C ATOM 240 O CYS A 21 -9.811 6.333 -4.823 1.00 0.00 O ATOM 241 CB CYS A 21 -8.985 3.347 -3.602 1.00 0.00 C ATOM 242 SG CYS A 21 -8.338 1.662 -3.844 1.00 0.00 S ATOM 0 H CYS A 21 -6.550 3.929 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.820 4.148 -5.589 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.748 3.674 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.072 3.322 -3.683 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.046 1.709 -3.984 1.00 0.00 H new ATOM 247 N HIS A 22 -8.280 6.334 -3.173 1.00 0.00 N ATOM 248 CA HIS A 22 -8.631 7.669 -2.700 1.00 0.00 C ATOM 249 C HIS A 22 -9.946 7.643 -1.927 1.00 0.00 C ATOM 250 O HIS A 22 -10.763 8.556 -2.045 1.00 0.00 O ATOM 251 CB HIS A 22 -8.736 8.639 -3.877 1.00 0.00 C ATOM 252 CG HIS A 22 -8.577 10.076 -3.485 1.00 0.00 C ATOM 253 ND1 HIS A 22 -9.580 11.011 -3.633 1.00 0.00 N ATOM 254 CD2 HIS A 22 -7.526 10.735 -2.945 1.00 0.00 C ATOM 255 CE1 HIS A 22 -9.151 12.184 -3.204 1.00 0.00 C ATOM 256 NE2 HIS A 22 -7.908 12.044 -2.780 1.00 0.00 N ATOM 0 H HIS A 22 -7.529 5.885 -2.649 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.842 8.009 -2.029 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.975 8.386 -4.615 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.704 8.508 -4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.566 10.311 -2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.720 13.102 -3.200 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.326 12.787 -2.393 1.00 0.00 H new ATOM 380 N PHE A 30 -4.320 -2.242 5.616 1.00 0.00 N ATOM 381 CA PHE A 30 -3.818 -1.831 4.309 1.00 0.00 C ATOM 382 C PHE A 30 -2.294 -1.758 4.311 1.00 0.00 C ATOM 383 O PHE A 30 -1.671 -1.574 5.356 1.00 0.00 O ATOM 384 CB PHE A 30 -4.405 -0.474 3.918 1.00 0.00 C ATOM 385 CG PHE A 30 -3.886 0.665 4.747 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.599 1.144 4.562 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.685 1.258 5.712 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.118 2.193 5.323 1.00 0.00 C ATOM 389 CE2 PHE A 30 -4.209 2.307 6.476 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.924 2.774 6.282 1.00 0.00 C ATOM 0 HA PHE A 30 -4.127 -2.577 3.577 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.183 -0.280 2.869 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.490 -0.516 4.012 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.964 0.692 3.814 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.691 0.896 5.869 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.113 2.558 5.168 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.842 2.761 7.224 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.550 3.592 6.879 1.00 0.00 H new ATOM 400 N VAL A 31 -1.700 -1.903 3.130 1.00 0.00 N ATOM 401 CA VAL A 31 -0.249 -1.853 2.994 1.00 0.00 C ATOM 402 C VAL A 31 0.258 -0.416 3.044 1.00 0.00 C ATOM 403 O VAL A 31 -0.017 0.381 2.148 1.00 0.00 O ATOM 404 CB VAL A 31 0.214 -2.503 1.676 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.731 -2.485 1.576 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.319 -3.924 1.568 1.00 0.00 C ATOM 0 H VAL A 31 -2.201 -2.056 2.255 1.00 0.00 H new ATOM 0 HA VAL A 31 0.167 -2.412 3.832 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.188 -1.924 0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.039 -2.948 0.639 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.085 -1.455 1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.157 -3.039 2.412 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.017 -4.369 0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.052 -4.516 2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.409 -3.907 1.591 1.00 0.00 H new ATOM 416 N GLN A 32 1.001 -0.093 4.099 1.00 0.00 N ATOM 417 CA GLN A 32 1.546 1.249 4.266 1.00 0.00 C ATOM 418 C GLN A 32 3.057 1.252 4.059 1.00 0.00 C ATOM 419 O GLN A 32 3.785 0.497 4.705 1.00 0.00 O ATOM 420 CB GLN A 32 1.209 1.790 5.656 1.00 0.00 C ATOM 421 CG GLN A 32 1.092 3.304 5.708 1.00 0.00 C ATOM 422 CD GLN A 32 2.439 3.990 5.825 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.242 3.662 6.699 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.695 4.949 4.943 1.00 0.00 N ATOM 0 H GLN A 32 1.239 -0.742 4.849 1.00 0.00 H new ATOM 0 HA GLN A 32 1.093 1.894 3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.269 1.350 5.990 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.979 1.469 6.358 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.586 3.657 4.809 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.469 3.588 6.556 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.001 5.189 4.235 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.586 5.445 4.973 1.00 0.00 H new ATOM 433 N CYS A 33 3.524 2.105 3.153 1.00 0.00 N ATOM 434 CA CYS A 33 4.948 2.206 2.860 1.00 0.00 C ATOM 435 C CYS A 33 5.757 2.383 4.142 1.00 0.00 C ATOM 436 O CYS A 33 5.496 3.273 4.951 1.00 0.00 O ATOM 437 CB CYS A 33 5.213 3.377 1.911 1.00 0.00 C ATOM 438 SG CYS A 33 6.580 3.092 0.741 1.00 0.00 S ATOM 0 H CYS A 33 2.936 2.736 2.609 1.00 0.00 H new ATOM 0 HA CYS A 33 5.261 1.279 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.304 3.586 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.434 4.266 2.501 1.00 0.00 H new ATOM 0 HG CYS A 33 6.774 1.814 0.603 1.00 0.00 H new ATOM 443 N PRO A 34 6.762 1.517 4.331 1.00 0.00 N ATOM 444 CA PRO A 34 7.630 1.557 5.512 1.00 0.00 C ATOM 445 C PRO A 34 8.548 2.774 5.515 1.00 0.00 C ATOM 446 O PRO A 34 9.373 2.939 6.414 1.00 0.00 O ATOM 447 CB PRO A 34 8.450 0.269 5.394 1.00 0.00 C ATOM 448 CG PRO A 34 8.455 -0.044 3.938 1.00 0.00 C ATOM 449 CD PRO A 34 7.131 0.431 3.407 1.00 0.00 C ATOM 0 HA PRO A 34 7.057 1.630 6.436 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.463 0.408 5.773 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.002 -0.540 5.971 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.280 0.459 3.434 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.582 -1.113 3.769 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.215 0.788 2.380 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.388 -0.367 3.408 1.00 0.00 H new ATOM 457 N SER A 35 8.400 3.625 4.504 1.00 0.00 N ATOM 458 CA SER A 35 9.218 4.826 4.389 1.00 0.00 C ATOM 459 C SER A 35 8.356 6.042 4.067 1.00 0.00 C ATOM 460 O SER A 35 8.582 7.134 4.588 1.00 0.00 O ATOM 461 CB SER A 35 10.284 4.641 3.307 1.00 0.00 C ATOM 462 OG SER A 35 9.693 4.323 2.059 1.00 0.00 O ATOM 0 H SER A 35 7.721 3.504 3.753 1.00 0.00 H new ATOM 0 HA SER A 35 9.709 4.994 5.348 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.873 5.553 3.212 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.971 3.847 3.601 1.00 0.00 H new ATOM 0 HG SER A 35 10.136 3.536 1.678 1.00 0.00 H new ATOM 468 N VAL A 36 7.365 5.845 3.202 1.00 0.00 N ATOM 469 CA VAL A 36 6.467 6.924 2.810 1.00 0.00 C ATOM 470 C VAL A 36 5.149 6.848 3.573 1.00 0.00 C ATOM 471 O VAL A 36 4.410 5.867 3.488 1.00 0.00 O ATOM 472 CB VAL A 36 6.175 6.890 1.298 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.255 8.035 0.905 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.471 6.940 0.504 1.00 0.00 C ATOM 0 H VAL A 36 7.165 4.948 2.760 1.00 0.00 H new ATOM 0 HA VAL A 36 6.971 7.859 3.054 1.00 0.00 H new ATOM 0 HB VAL A 36 5.669 5.953 1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.060 7.994 -0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.314 7.949 1.448 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.730 8.985 1.151 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.246 6.915 -0.562 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.007 7.859 0.740 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.090 6.082 0.764 1.00 0.00 H new ATOM 484 N PRO A 37 4.846 7.907 4.337 1.00 0.00 N ATOM 485 CA PRO A 37 3.615 7.985 5.130 1.00 0.00 C ATOM 486 C PRO A 37 2.373 8.134 4.259 1.00 0.00 C ATOM 487 O PRO A 37 1.358 7.478 4.491 1.00 0.00 O ATOM 488 CB PRO A 37 3.823 9.238 5.985 1.00 0.00 C ATOM 489 CG PRO A 37 4.777 10.075 5.205 1.00 0.00 C ATOM 490 CD PRO A 37 5.681 9.111 4.486 1.00 0.00 C ATOM 0 HA PRO A 37 3.446 7.079 5.712 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.883 9.763 6.154 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.228 8.986 6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.248 10.715 4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.349 10.730 5.862 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.998 9.502 3.519 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.585 8.905 5.059 1.00 0.00 H new ATOM 498 N SER A 38 2.460 9.001 3.255 1.00 0.00 N ATOM 499 CA SER A 38 1.342 9.239 2.350 1.00 0.00 C ATOM 500 C SER A 38 0.959 7.960 1.612 1.00 0.00 C ATOM 501 O SER A 38 -0.223 7.655 1.445 1.00 0.00 O ATOM 502 CB SER A 38 1.696 10.335 1.344 1.00 0.00 C ATOM 503 OG SER A 38 2.636 9.870 0.392 1.00 0.00 O ATOM 0 H SER A 38 3.294 9.551 3.048 1.00 0.00 H new ATOM 0 HA SER A 38 0.489 9.564 2.945 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.793 10.670 0.834 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.104 11.198 1.870 1.00 0.00 H new ATOM 0 HG SER A 38 2.844 10.589 -0.240 1.00 0.00 H new ATOM 509 N HIS A 39 1.967 7.214 1.171 1.00 0.00 N ATOM 510 CA HIS A 39 1.737 5.967 0.450 1.00 0.00 C ATOM 511 C HIS A 39 0.883 5.011 1.277 1.00 0.00 C ATOM 512 O HIS A 39 1.339 4.462 2.280 1.00 0.00 O ATOM 513 CB HIS A 39 3.070 5.304 0.099 1.00 0.00 C ATOM 514 CG HIS A 39 3.705 5.857 -1.139 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.992 5.547 -1.528 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.224 6.704 -2.079 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.275 6.180 -2.652 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.219 6.889 -3.008 1.00 0.00 N ATOM 0 H HIS A 39 2.951 7.451 1.300 1.00 0.00 H new ATOM 0 HA HIS A 39 1.202 6.201 -0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.758 5.425 0.936 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.911 4.234 -0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.626 4.926 -1.026 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.241 7.151 -2.096 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.211 6.127 -3.189 1.00 0.00 H new ATOM 526 N LYS A 40 -0.361 4.817 0.851 1.00 0.00 N ATOM 527 CA LYS A 40 -1.280 3.928 1.550 1.00 0.00 C ATOM 528 C LYS A 40 -2.024 3.030 0.566 1.00 0.00 C ATOM 529 O LYS A 40 -3.096 3.384 0.075 1.00 0.00 O ATOM 530 CB LYS A 40 -2.283 4.741 2.372 1.00 0.00 C ATOM 531 CG LYS A 40 -1.749 5.175 3.726 1.00 0.00 C ATOM 532 CD LYS A 40 -2.732 6.079 4.450 1.00 0.00 C ATOM 533 CE LYS A 40 -2.486 7.544 4.125 1.00 0.00 C ATOM 534 NZ LYS A 40 -1.474 8.151 5.034 1.00 0.00 N ATOM 0 H LYS A 40 -0.756 5.265 0.024 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.696 3.298 2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.573 5.625 1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.185 4.147 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.545 4.295 4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.802 5.698 3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.750 5.809 4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.646 5.924 5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.148 7.635 3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.423 8.096 4.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.539 9.188 4.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.654 7.841 6.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.522 7.849 4.745 1.00 0.00 H new ATOM 548 N PHE A 41 -1.448 1.866 0.283 1.00 0.00 N ATOM 549 CA PHE A 41 -2.057 0.917 -0.642 1.00 0.00 C ATOM 550 C PHE A 41 -2.709 -0.236 0.113 1.00 0.00 C ATOM 551 O PHE A 41 -2.089 -0.860 0.974 1.00 0.00 O ATOM 552 CB PHE A 41 -1.007 0.376 -1.615 1.00 0.00 C ATOM 553 CG PHE A 41 0.095 1.352 -1.912 1.00 0.00 C ATOM 554 CD1 PHE A 41 -0.021 2.251 -2.960 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.247 1.372 -1.143 1.00 0.00 C ATOM 556 CE1 PHE A 41 0.991 3.150 -3.236 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.264 2.269 -1.414 1.00 0.00 C ATOM 558 CZ PHE A 41 2.135 3.160 -2.461 1.00 0.00 C ATOM 0 H PHE A 41 -0.561 1.557 0.681 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.829 1.441 -1.206 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.573 -0.534 -1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.497 0.099 -2.548 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.913 2.249 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.352 0.679 -0.322 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.888 3.844 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.158 2.273 -0.808 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.927 3.863 -2.674 1.00 0.00 H new ATOM 568 N CYS A 42 -3.967 -0.514 -0.215 1.00 0.00 N ATOM 569 CA CYS A 42 -4.706 -1.592 0.431 1.00 0.00 C ATOM 570 C CYS A 42 -4.401 -2.933 -0.229 1.00 0.00 C ATOM 571 O CYS A 42 -3.575 -3.017 -1.137 1.00 0.00 O ATOM 572 CB CYS A 42 -6.209 -1.313 0.374 1.00 0.00 C ATOM 573 SG CYS A 42 -6.799 -0.746 -1.254 1.00 0.00 S ATOM 0 H CYS A 42 -4.496 -0.007 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.391 -1.641 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.747 -2.221 0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.456 -0.559 1.121 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.317 0.436 -1.503 1.00 0.00 H new ATOM 578 N PHE A 43 -5.075 -3.981 0.234 1.00 0.00 N ATOM 579 CA PHE A 43 -4.877 -5.319 -0.311 1.00 0.00 C ATOM 580 C PHE A 43 -5.095 -5.330 -1.821 1.00 0.00 C ATOM 581 O PHE A 43 -4.238 -5.759 -2.594 1.00 0.00 O ATOM 582 CB PHE A 43 -5.828 -6.312 0.360 1.00 0.00 C ATOM 583 CG PHE A 43 -5.270 -6.924 1.614 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.432 -6.195 2.443 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.583 -8.228 1.963 1.00 0.00 C ATOM 586 CE1 PHE A 43 -3.917 -6.755 3.596 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.070 -8.794 3.115 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.237 -8.056 3.933 1.00 0.00 C ATOM 0 H PHE A 43 -5.763 -3.929 0.985 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.848 -5.618 -0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.762 -5.804 0.598 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.068 -7.106 -0.346 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.179 -5.177 2.185 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.235 -8.809 1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.265 -6.176 4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.320 -9.812 3.375 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.836 -8.495 4.835 1.00 0.00 H new ATOM 598 N PRO A 44 -6.269 -4.846 -2.252 1.00 0.00 N ATOM 599 CA PRO A 44 -6.629 -4.789 -3.672 1.00 0.00 C ATOM 600 C PRO A 44 -5.811 -3.753 -4.435 1.00 0.00 C ATOM 601 O PRO A 44 -6.204 -3.308 -5.514 1.00 0.00 O ATOM 602 CB PRO A 44 -8.106 -4.391 -3.648 1.00 0.00 C ATOM 603 CG PRO A 44 -8.284 -3.669 -2.357 1.00 0.00 C ATOM 604 CD PRO A 44 -7.337 -4.318 -1.386 1.00 0.00 C ATOM 0 HA PRO A 44 -6.437 -5.734 -4.180 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.358 -3.754 -4.496 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.753 -5.267 -3.704 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.061 -2.608 -2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.314 -3.743 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.950 -3.601 -0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.824 -5.112 -0.819 1.00 0.00 H new ATOM 612 N CYS A 45 -4.670 -3.373 -3.870 1.00 0.00 N ATOM 613 CA CYS A 45 -3.795 -2.389 -4.497 1.00 0.00 C ATOM 614 C CYS A 45 -2.362 -2.907 -4.575 1.00 0.00 C ATOM 615 O CYS A 45 -1.639 -2.621 -5.529 1.00 0.00 O ATOM 616 CB CYS A 45 -3.832 -1.073 -3.717 1.00 0.00 C ATOM 617 SG CYS A 45 -5.080 0.111 -4.316 1.00 0.00 S ATOM 0 H CYS A 45 -4.329 -3.732 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.155 -2.213 -5.511 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.028 -1.291 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.849 -0.605 -3.768 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.202 1.083 -3.461 1.00 0.00 H new ATOM 622 N SER A 46 -1.958 -3.671 -3.565 1.00 0.00 N ATOM 623 CA SER A 46 -0.611 -4.226 -3.517 1.00 0.00 C ATOM 624 C SER A 46 -0.502 -5.466 -4.399 1.00 0.00 C ATOM 625 O SER A 46 0.491 -5.657 -5.101 1.00 0.00 O ATOM 626 CB SER A 46 -0.232 -4.576 -2.077 1.00 0.00 C ATOM 627 OG SER A 46 0.389 -3.478 -1.431 1.00 0.00 O ATOM 0 H SER A 46 -2.545 -3.920 -2.769 1.00 0.00 H new ATOM 0 HA SER A 46 0.079 -3.472 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.124 -4.870 -1.524 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.442 -5.433 -2.073 1.00 0.00 H new ATOM 0 HG SER A 46 1.352 -3.495 -1.610 1.00 0.00 H new ATOM 633 N ARG A 47 -1.532 -6.306 -4.358 1.00 0.00 N ATOM 634 CA ARG A 47 -1.553 -7.528 -5.152 1.00 0.00 C ATOM 635 C ARG A 47 -1.234 -7.232 -6.615 1.00 0.00 C ATOM 636 O ARG A 47 -0.243 -7.722 -7.155 1.00 0.00 O ATOM 637 CB ARG A 47 -2.919 -8.208 -5.044 1.00 0.00 C ATOM 638 CG ARG A 47 -3.351 -8.483 -3.613 1.00 0.00 C ATOM 639 CD ARG A 47 -4.849 -8.729 -3.521 1.00 0.00 C ATOM 640 NE ARG A 47 -5.267 -9.870 -4.331 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.500 -10.026 -4.799 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.431 -9.119 -4.541 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.804 -11.092 -5.529 1.00 0.00 N ATOM 0 H ARG A 47 -2.362 -6.162 -3.783 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.789 -8.199 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.668 -7.579 -5.526 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.891 -9.149 -5.593 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.814 -9.351 -3.230 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.081 -7.637 -2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.125 -8.903 -2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.384 -7.837 -3.848 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.574 -10.586 -4.549 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.202 -8.298 -3.981 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.377 -9.242 -4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.090 -11.792 -5.731 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.751 -11.211 -5.888 1.00 0.00 H new ATOM 657 N GLU A 48 -2.082 -6.428 -7.249 1.00 0.00 N ATOM 658 CA GLU A 48 -1.891 -6.068 -8.649 1.00 0.00 C ATOM 659 C GLU A 48 -0.418 -5.800 -8.945 1.00 0.00 C ATOM 660 O GLU A 48 0.042 -5.982 -10.072 1.00 0.00 O ATOM 661 CB GLU A 48 -2.726 -4.836 -9.001 1.00 0.00 C ATOM 662 CG GLU A 48 -4.217 -5.117 -9.094 1.00 0.00 C ATOM 663 CD GLU A 48 -4.644 -5.542 -10.485 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.294 -6.668 -10.895 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.329 -4.749 -11.164 1.00 0.00 O ATOM 0 H GLU A 48 -2.907 -6.014 -6.816 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.220 -6.907 -9.262 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.556 -4.066 -8.249 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.381 -4.433 -9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.481 -5.899 -8.382 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.770 -4.223 -8.805 1.00 0.00 H new ATOM 672 N SER A 49 0.315 -5.365 -7.925 1.00 0.00 N ATOM 673 CA SER A 49 1.734 -5.067 -8.076 1.00 0.00 C ATOM 674 C SER A 49 2.578 -6.321 -7.871 1.00 0.00 C ATOM 675 O SER A 49 3.612 -6.499 -8.515 1.00 0.00 O ATOM 676 CB SER A 49 2.158 -3.985 -7.081 1.00 0.00 C ATOM 677 OG SER A 49 3.167 -3.154 -7.630 1.00 0.00 O ATOM 0 H SER A 49 -0.051 -5.211 -6.985 1.00 0.00 H new ATOM 0 HA SER A 49 1.897 -4.703 -9.090 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.294 -3.380 -6.807 1.00 0.00 H new ATOM 0 HB3 SER A 49 2.524 -4.451 -6.166 1.00 0.00 H new ATOM 0 HG SER A 49 2.751 -2.398 -8.095 1.00 0.00 H new ATOM 683 N ILE A 50 2.129 -7.188 -6.970 1.00 0.00 N ATOM 684 CA ILE A 50 2.841 -8.426 -6.680 1.00 0.00 C ATOM 685 C ILE A 50 2.872 -9.341 -7.900 1.00 0.00 C ATOM 686 O ILE A 50 3.807 -10.120 -8.082 1.00 0.00 O ATOM 687 CB ILE A 50 2.199 -9.182 -5.502 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.147 -8.288 -4.261 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.971 -10.459 -5.208 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.173 -8.770 -3.209 1.00 0.00 C ATOM 0 H ILE A 50 1.275 -7.056 -6.428 1.00 0.00 H new ATOM 0 HA ILE A 50 3.860 -8.148 -6.411 1.00 0.00 H new ATOM 0 HB ILE A 50 1.179 -9.452 -5.776 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.143 -8.230 -3.823 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.873 -7.277 -4.563 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.505 -10.982 -4.373 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.962 -11.101 -6.089 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.001 -10.211 -4.951 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.189 -8.088 -2.359 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.168 -8.801 -3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.459 -9.769 -2.879 1.00 0.00 H new ATOM 702 N LYS A 51 1.843 -9.239 -8.735 1.00 0.00 N ATOM 703 CA LYS A 51 1.753 -10.054 -9.940 1.00 0.00 C ATOM 704 C LYS A 51 2.454 -9.373 -11.112 1.00 0.00 C ATOM 705 O LYS A 51 3.163 -10.019 -11.883 1.00 0.00 O ATOM 706 CB LYS A 51 0.287 -10.318 -10.293 1.00 0.00 C ATOM 707 CG LYS A 51 -0.554 -10.759 -9.107 1.00 0.00 C ATOM 708 CD LYS A 51 -1.857 -11.399 -9.555 1.00 0.00 C ATOM 709 CE LYS A 51 -2.967 -11.172 -8.541 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.726 -9.921 -8.821 1.00 0.00 N ATOM 0 H LYS A 51 1.060 -8.600 -8.599 1.00 0.00 H new ATOM 0 HA LYS A 51 2.251 -11.004 -9.744 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.145 -9.411 -10.717 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.240 -11.085 -11.066 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.012 -11.468 -8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.769 -9.899 -8.473 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.154 -10.986 -10.519 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.707 -12.469 -9.699 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.650 -12.022 -8.553 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.540 -11.121 -7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.474 -9.802 -8.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.080 -9.107 -8.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.155 -9.980 -9.766 1.00 0.00 H new ATOM 724 N ALA A 52 2.251 -8.066 -11.237 1.00 0.00 N ATOM 725 CA ALA A 52 2.867 -7.297 -12.312 1.00 0.00 C ATOM 726 C ALA A 52 4.377 -7.203 -12.125 1.00 0.00 C ATOM 727 O ALA A 52 5.143 -7.450 -13.056 1.00 0.00 O ATOM 728 CB ALA A 52 2.254 -5.906 -12.384 1.00 0.00 C ATOM 0 H ALA A 52 1.665 -7.517 -10.608 1.00 0.00 H new ATOM 0 HA ALA A 52 2.676 -7.815 -13.252 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.723 -5.343 -13.191 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.184 -5.989 -12.574 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.415 -5.388 -11.439 1.00 0.00 H new ATOM 734 N GLN A 53 4.797 -6.844 -10.916 1.00 0.00 N ATOM 735 CA GLN A 53 6.217 -6.716 -10.608 1.00 0.00 C ATOM 736 C GLN A 53 6.909 -8.074 -10.656 1.00 0.00 C ATOM 737 O GLN A 53 7.775 -8.311 -11.497 1.00 0.00 O ATOM 738 CB GLN A 53 6.406 -6.083 -9.229 1.00 0.00 C ATOM 739 CG GLN A 53 6.018 -4.614 -9.175 1.00 0.00 C ATOM 740 CD GLN A 53 6.224 -4.005 -7.802 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.219 -3.323 -7.555 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.282 -4.249 -6.899 1.00 0.00 N ATOM 0 H GLN A 53 4.175 -6.637 -10.134 1.00 0.00 H new ATOM 0 HA GLN A 53 6.670 -6.071 -11.361 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.811 -6.634 -8.501 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.450 -6.186 -8.931 1.00 0.00 H new ATOM 0 HG2 GLN A 53 6.607 -4.060 -9.906 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.972 -4.508 -9.462 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.474 -4.820 -7.147 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.367 -3.866 -5.958 1.00 0.00 H new ATOM 751 N GLY A 54 6.520 -8.964 -9.748 1.00 0.00 N ATOM 752 CA GLY A 54 7.114 -10.287 -9.704 1.00 0.00 C ATOM 753 C GLY A 54 6.529 -11.149 -8.603 1.00 0.00 C ATOM 754 O GLY A 54 7.079 -11.221 -7.504 1.00 0.00 O ATOM 0 H GLY A 54 5.804 -8.792 -9.042 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.966 -10.780 -10.665 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.190 -10.194 -9.556 1.00 0.00 H new ATOM 758 N ALA A 55 5.410 -11.803 -8.896 1.00 0.00 N ATOM 759 CA ALA A 55 4.751 -12.664 -7.922 1.00 0.00 C ATOM 760 C ALA A 55 5.739 -13.643 -7.297 1.00 0.00 C ATOM 761 O ALA A 55 5.711 -13.884 -6.090 1.00 0.00 O ATOM 762 CB ALA A 55 3.602 -13.417 -8.576 1.00 0.00 C ATOM 0 H ALA A 55 4.941 -11.753 -9.800 1.00 0.00 H new ATOM 0 HA ALA A 55 4.353 -12.033 -7.127 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.119 -14.056 -7.837 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.877 -12.704 -8.969 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.986 -14.031 -9.391 1.00 0.00 H new ATOM 768 N THR A 56 6.612 -14.206 -8.127 1.00 0.00 N ATOM 769 CA THR A 56 7.608 -15.161 -7.656 1.00 0.00 C ATOM 770 C THR A 56 8.873 -14.450 -7.189 1.00 0.00 C ATOM 771 O THR A 56 9.513 -14.869 -6.225 1.00 0.00 O ATOM 772 CB THR A 56 7.978 -16.174 -8.754 1.00 0.00 C ATOM 773 OG1 THR A 56 8.607 -15.501 -9.851 1.00 0.00 O ATOM 774 CG2 THR A 56 6.743 -16.913 -9.248 1.00 0.00 C ATOM 0 H THR A 56 6.649 -14.017 -9.129 1.00 0.00 H new ATOM 0 HA THR A 56 7.163 -15.694 -6.816 1.00 0.00 H new ATOM 0 HB THR A 56 8.671 -16.900 -8.328 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.841 -16.153 -10.544 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.030 -17.623 -10.023 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.283 -17.449 -8.418 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.030 -16.197 -9.657 1.00 0.00 H new ATOM 782 N GLY A 57 9.229 -13.370 -7.878 1.00 0.00 N ATOM 783 CA GLY A 57 10.416 -12.618 -7.518 1.00 0.00 C ATOM 784 C GLY A 57 10.138 -11.566 -6.462 1.00 0.00 C ATOM 785 O GLY A 57 9.225 -11.718 -5.651 1.00 0.00 O ATOM 0 H GLY A 57 8.716 -13.003 -8.679 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.179 -13.304 -7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.821 -12.137 -8.408 1.00 0.00 H new ATOM 789 N GLU A 58 10.929 -10.498 -6.470 1.00 0.00 N ATOM 790 CA GLU A 58 10.765 -9.418 -5.504 1.00 0.00 C ATOM 791 C GLU A 58 9.636 -8.481 -5.922 1.00 0.00 C ATOM 792 O GLU A 58 9.202 -8.488 -7.074 1.00 0.00 O ATOM 793 CB GLU A 58 12.068 -8.631 -5.358 1.00 0.00 C ATOM 794 CG GLU A 58 12.567 -8.033 -6.662 1.00 0.00 C ATOM 795 CD GLU A 58 14.078 -7.912 -6.708 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.626 -7.051 -5.988 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.713 -8.677 -7.464 1.00 0.00 O ATOM 0 H GLU A 58 11.690 -10.357 -7.135 1.00 0.00 H new ATOM 0 HA GLU A 58 10.508 -9.862 -4.542 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.920 -7.830 -4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.836 -9.289 -4.952 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.230 -8.652 -7.494 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.123 -7.047 -6.799 1.00 0.00 H new ATOM 804 N VAL A 59 9.163 -7.674 -4.977 1.00 0.00 N ATOM 805 CA VAL A 59 8.085 -6.730 -5.246 1.00 0.00 C ATOM 806 C VAL A 59 8.302 -5.420 -4.497 1.00 0.00 C ATOM 807 O VAL A 59 8.185 -5.366 -3.273 1.00 0.00 O ATOM 808 CB VAL A 59 6.716 -7.314 -4.851 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.603 -6.325 -5.164 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.478 -8.639 -5.560 1.00 0.00 C ATOM 0 H VAL A 59 9.510 -7.655 -4.018 1.00 0.00 H new ATOM 0 HA VAL A 59 8.093 -6.537 -6.319 1.00 0.00 H new ATOM 0 HB VAL A 59 6.715 -7.497 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.643 -6.755 -4.878 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.768 -5.403 -4.606 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.599 -6.107 -6.232 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.506 -9.038 -5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.499 -8.483 -6.639 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.259 -9.347 -5.281 1.00 0.00 H new ATOM 820 N TYR A 60 8.618 -4.366 -5.241 1.00 0.00 N ATOM 821 CA TYR A 60 8.853 -3.055 -4.647 1.00 0.00 C ATOM 822 C TYR A 60 7.541 -2.302 -4.452 1.00 0.00 C ATOM 823 O TYR A 60 6.466 -2.809 -4.773 1.00 0.00 O ATOM 824 CB TYR A 60 9.799 -2.236 -5.527 1.00 0.00 C ATOM 825 CG TYR A 60 11.236 -2.701 -5.468 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.552 -4.053 -5.528 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.278 -1.789 -5.351 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.864 -4.482 -5.474 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.593 -2.210 -5.297 1.00 0.00 C ATOM 830 CZ TYR A 60 13.881 -3.557 -5.359 1.00 0.00 C ATOM 831 OH TYR A 60 15.189 -3.980 -5.305 1.00 0.00 O ATOM 0 H TYR A 60 8.717 -4.394 -6.256 1.00 0.00 H new ATOM 0 HA TYR A 60 9.313 -3.204 -3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.453 -2.283 -6.560 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.751 -1.191 -5.222 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.759 -4.780 -5.618 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.056 -0.733 -5.301 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.092 -5.536 -5.522 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.391 -1.488 -5.207 1.00 0.00 H new ATOM 0 HH TYR A 60 15.229 -4.944 -5.479 1.00 0.00 H new ATOM 841 N CYS A 61 7.637 -1.086 -3.924 1.00 0.00 N ATOM 842 CA CYS A 61 6.460 -0.260 -3.685 1.00 0.00 C ATOM 843 C CYS A 61 5.493 -0.338 -4.864 1.00 0.00 C ATOM 844 O CYS A 61 5.887 -0.263 -6.028 1.00 0.00 O ATOM 845 CB CYS A 61 6.871 1.194 -3.444 1.00 0.00 C ATOM 846 SG CYS A 61 5.514 2.265 -2.872 1.00 0.00 S ATOM 0 H CYS A 61 8.519 -0.651 -3.653 1.00 0.00 H new ATOM 0 HA CYS A 61 5.955 -0.639 -2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.673 1.216 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.278 1.603 -4.369 1.00 0.00 H new ATOM 0 HG CYS A 61 5.748 2.647 -1.652 1.00 0.00 H new ATOM 851 N PRO A 62 4.196 -0.490 -4.556 1.00 0.00 N ATOM 852 CA PRO A 62 3.146 -0.581 -5.575 1.00 0.00 C ATOM 853 C PRO A 62 2.921 0.745 -6.293 1.00 0.00 C ATOM 854 O PRO A 62 2.021 0.866 -7.125 1.00 0.00 O ATOM 855 CB PRO A 62 1.904 -0.971 -4.770 1.00 0.00 C ATOM 856 CG PRO A 62 2.171 -0.468 -3.394 1.00 0.00 C ATOM 857 CD PRO A 62 3.656 -0.586 -3.190 1.00 0.00 C ATOM 0 HA PRO A 62 3.401 -1.291 -6.362 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.004 -0.521 -5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.752 -2.050 -4.774 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.843 0.566 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.628 -1.053 -2.652 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.038 0.209 -2.550 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.923 -1.531 -2.718 1.00 0.00 H new ATOM 865 N SER A 63 3.743 1.737 -5.967 1.00 0.00 N ATOM 866 CA SER A 63 3.630 3.056 -6.580 1.00 0.00 C ATOM 867 C SER A 63 4.601 3.197 -7.749 1.00 0.00 C ATOM 868 O SER A 63 4.336 3.923 -8.706 1.00 0.00 O ATOM 869 CB SER A 63 3.901 4.148 -5.543 1.00 0.00 C ATOM 870 OG SER A 63 5.292 4.310 -5.325 1.00 0.00 O ATOM 0 H SER A 63 4.494 1.653 -5.282 1.00 0.00 H new ATOM 0 HA SER A 63 2.614 3.168 -6.959 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.471 5.090 -5.882 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.410 3.892 -4.604 1.00 0.00 H new ATOM 0 HG SER A 63 5.577 3.730 -4.588 1.00 0.00 H new ATOM 876 N GLY A 64 5.727 2.495 -7.662 1.00 0.00 N ATOM 877 CA GLY A 64 6.721 2.555 -8.718 1.00 0.00 C ATOM 878 C GLY A 64 7.855 3.507 -8.394 1.00 0.00 C ATOM 879 O GLY A 64 8.507 4.035 -9.294 1.00 0.00 O ATOM 0 H GLY A 64 5.968 1.886 -6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.126 1.557 -8.889 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.242 2.868 -9.646 1.00 0.00 H new ATOM 883 N GLU A 65 8.089 3.728 -7.104 1.00 0.00 N ATOM 884 CA GLU A 65 9.151 4.625 -6.664 1.00 0.00 C ATOM 885 C GLU A 65 10.214 3.865 -5.875 1.00 0.00 C ATOM 886 O GLU A 65 11.039 4.464 -5.185 1.00 0.00 O ATOM 887 CB GLU A 65 8.574 5.753 -5.807 1.00 0.00 C ATOM 888 CG GLU A 65 7.571 6.626 -6.543 1.00 0.00 C ATOM 889 CD GLU A 65 8.155 7.259 -7.791 1.00 0.00 C ATOM 890 OE1 GLU A 65 9.394 7.404 -7.860 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.373 7.609 -8.700 1.00 0.00 O ATOM 0 H GLU A 65 7.558 3.299 -6.346 1.00 0.00 H new ATOM 0 HA GLU A 65 9.619 5.054 -7.550 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.092 5.321 -4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.391 6.378 -5.446 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.704 6.025 -6.817 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.217 7.410 -5.874 1.00 0.00 H new ATOM 898 N LYS A 66 10.187 2.541 -5.982 1.00 0.00 N ATOM 899 CA LYS A 66 11.147 1.697 -5.281 1.00 0.00 C ATOM 900 C LYS A 66 11.508 2.294 -3.925 1.00 0.00 C ATOM 901 O LYS A 66 12.681 2.350 -3.552 1.00 0.00 O ATOM 902 CB LYS A 66 12.411 1.518 -6.124 1.00 0.00 C ATOM 903 CG LYS A 66 12.159 0.847 -7.464 1.00 0.00 C ATOM 904 CD LYS A 66 13.352 0.016 -7.905 1.00 0.00 C ATOM 905 CE LYS A 66 14.666 0.707 -7.575 1.00 0.00 C ATOM 906 NZ LYS A 66 15.732 0.371 -8.559 1.00 0.00 N ATOM 0 H LYS A 66 9.510 2.029 -6.548 1.00 0.00 H new ATOM 0 HA LYS A 66 10.685 0.723 -5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.864 2.494 -6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 66 13.132 0.926 -5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.277 0.210 -7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 66 11.944 1.605 -8.217 1.00 0.00 H new ATOM 0 HD2 LYS A 66 13.319 -0.958 -7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.294 -0.164 -8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.514 1.786 -7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.989 0.415 -6.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 16.611 0.861 -8.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.895 -0.656 -8.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 15.435 0.673 -9.509 1.00 0.00 H new ATOM 920 N CYS A 67 10.494 2.740 -3.190 1.00 0.00 N ATOM 921 CA CYS A 67 10.704 3.332 -1.875 1.00 0.00 C ATOM 922 C CYS A 67 11.441 2.364 -0.954 1.00 0.00 C ATOM 923 O CYS A 67 10.917 1.322 -0.560 1.00 0.00 O ATOM 924 CB CYS A 67 9.365 3.728 -1.251 1.00 0.00 C ATOM 925 SG CYS A 67 8.251 4.620 -2.383 1.00 0.00 S ATOM 0 H CYS A 67 9.518 2.702 -3.484 1.00 0.00 H new ATOM 0 HA CYS A 67 11.317 4.225 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.861 2.829 -0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.554 4.352 -0.378 1.00 0.00 H new ATOM 0 HG CYS A 67 7.216 3.879 -2.646 1.00 0.00 H new ATOM 930 N PRO A 68 12.687 2.716 -0.601 1.00 0.00 N ATOM 931 CA PRO A 68 13.522 1.893 0.278 1.00 0.00 C ATOM 932 C PRO A 68 13.014 1.880 1.716 1.00 0.00 C ATOM 933 O PRO A 68 12.539 2.895 2.226 1.00 0.00 O ATOM 934 CB PRO A 68 14.893 2.571 0.202 1.00 0.00 C ATOM 935 CG PRO A 68 14.596 3.986 -0.156 1.00 0.00 C ATOM 936 CD PRO A 68 13.375 3.944 -1.033 1.00 0.00 C ATOM 0 HA PRO A 68 13.530 0.847 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.420 2.506 1.154 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.528 2.098 -0.547 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.415 4.585 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.437 4.441 -0.679 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.749 4.826 -0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.640 3.906 -2.090 1.00 0.00 H new ATOM 944 N LEU A 69 13.116 0.725 2.364 1.00 0.00 N ATOM 945 CA LEU A 69 12.667 0.580 3.744 1.00 0.00 C ATOM 946 C LEU A 69 13.234 1.692 4.621 1.00 0.00 C ATOM 947 O LEU A 69 14.165 2.394 4.227 1.00 0.00 O ATOM 948 CB LEU A 69 13.085 -0.784 4.297 1.00 0.00 C ATOM 949 CG LEU A 69 12.118 -1.939 4.033 1.00 0.00 C ATOM 950 CD1 LEU A 69 12.869 -3.261 3.977 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.036 -1.984 5.101 1.00 0.00 C ATOM 0 H LEU A 69 13.506 -0.125 1.956 1.00 0.00 H new ATOM 0 HA LEU A 69 11.579 0.652 3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.055 -1.044 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.223 -0.691 5.374 1.00 0.00 H new ATOM 0 HG LEU A 69 11.640 -1.774 3.067 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.165 -4.072 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.606 -3.227 3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.374 -3.433 4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 69 10.357 -2.812 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 69 11.496 -2.125 6.079 1.00 0.00 H new ATOM 0 HD23 LEU A 69 10.478 -1.048 5.094 1.00 0.00 H new ATOM 1041 N TRP A 76 11.560 -2.932 0.670 1.00 0.00 N ATOM 1042 CA TRP A 76 10.679 -3.932 1.261 1.00 0.00 C ATOM 1043 C TRP A 76 10.018 -4.782 0.182 1.00 0.00 C ATOM 1044 O TRP A 76 9.043 -4.363 -0.441 1.00 0.00 O ATOM 1045 CB TRP A 76 9.609 -3.256 2.120 1.00 0.00 C ATOM 1046 CG TRP A 76 9.025 -2.030 1.486 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.611 -0.801 1.385 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.740 -1.916 0.865 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.768 0.071 0.740 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.614 -0.589 0.410 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.684 -2.805 0.649 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.474 -0.133 -0.247 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.553 -2.351 -0.003 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.456 -1.025 -0.446 1.00 0.00 C ATOM 0 HA TRP A 76 11.284 -4.584 1.892 1.00 0.00 H new ATOM 0 HB2 TRP A 76 8.809 -3.969 2.319 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.043 -2.987 3.083 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.593 -0.551 1.758 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.969 1.051 0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 76 6.750 -3.829 0.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.396 0.889 -0.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 4.730 -3.029 -0.174 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.560 -0.701 -0.954 1.00 0.00 H new ATOM 1065 N ALA A 77 10.556 -5.978 -0.035 1.00 0.00 N ATOM 1066 CA ALA A 77 10.016 -6.888 -1.038 1.00 0.00 C ATOM 1067 C ALA A 77 9.078 -7.910 -0.405 1.00 0.00 C ATOM 1068 O ALA A 77 9.518 -8.826 0.290 1.00 0.00 O ATOM 1069 CB ALA A 77 11.147 -7.592 -1.774 1.00 0.00 C ATOM 0 H ALA A 77 11.365 -6.339 0.470 1.00 0.00 H new ATOM 0 HA ALA A 77 9.441 -6.301 -1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.730 -8.269 -2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.777 -6.851 -2.267 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.745 -8.161 -1.063 1.00 0.00 H new ATOM 1075 N PHE A 78 7.782 -7.746 -0.649 1.00 0.00 N ATOM 1076 CA PHE A 78 6.780 -8.654 -0.101 1.00 0.00 C ATOM 1077 C PHE A 78 7.328 -10.075 -0.006 1.00 0.00 C ATOM 1078 O PHE A 78 7.722 -10.668 -1.010 1.00 0.00 O ATOM 1079 CB PHE A 78 5.519 -8.638 -0.967 1.00 0.00 C ATOM 1080 CG PHE A 78 4.651 -7.434 -0.739 1.00 0.00 C ATOM 1081 CD1 PHE A 78 3.924 -7.299 0.433 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.561 -6.437 -1.697 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.123 -6.192 0.644 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.762 -5.327 -1.491 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.043 -5.205 -0.318 1.00 0.00 C ATOM 0 H PHE A 78 7.401 -6.993 -1.222 1.00 0.00 H new ATOM 0 HA PHE A 78 6.527 -8.313 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.809 -8.674 -2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.938 -9.538 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.984 -8.067 1.190 1.00 0.00 H new ATOM 0 HD2 PHE A 78 5.122 -6.528 -2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.560 -6.099 1.561 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.700 -4.557 -2.246 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.419 -4.339 -0.154 1.00 0.00 H new ATOM 1095 N MET A 79 7.350 -10.614 1.209 1.00 0.00 N ATOM 1096 CA MET A 79 7.848 -11.965 1.435 1.00 0.00 C ATOM 1097 C MET A 79 6.798 -13.004 1.055 1.00 0.00 C ATOM 1098 O MET A 79 5.599 -12.774 1.216 1.00 0.00 O ATOM 1099 CB MET A 79 8.252 -12.144 2.900 1.00 0.00 C ATOM 1100 CG MET A 79 9.202 -11.070 3.404 1.00 0.00 C ATOM 1101 SD MET A 79 10.308 -11.672 4.695 1.00 0.00 S ATOM 1102 CE MET A 79 10.768 -10.134 5.491 1.00 0.00 C ATOM 0 H MET A 79 7.029 -10.136 2.051 1.00 0.00 H new ATOM 0 HA MET A 79 8.724 -12.112 0.803 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.355 -12.143 3.519 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.722 -13.120 3.022 1.00 0.00 H new ATOM 0 HG2 MET A 79 9.794 -10.694 2.570 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.624 -10.230 3.789 1.00 0.00 H new ATOM 0 HE1 MET A 79 11.452 -10.341 6.314 1.00 0.00 H new ATOM 0 HE2 MET A 79 11.257 -9.482 4.767 1.00 0.00 H new ATOM 0 HE3 MET A 79 9.875 -9.643 5.877 1.00 0.00 H new ATOM 1112 N GLN A 80 7.255 -14.144 0.549 1.00 0.00 N ATOM 1113 CA GLN A 80 6.353 -15.216 0.145 1.00 0.00 C ATOM 1114 C GLN A 80 5.136 -15.278 1.062 1.00 0.00 C ATOM 1115 O GLN A 80 4.015 -15.504 0.608 1.00 0.00 O ATOM 1116 CB GLN A 80 7.085 -16.559 0.158 1.00 0.00 C ATOM 1117 CG GLN A 80 6.555 -17.551 -0.865 1.00 0.00 C ATOM 1118 CD GLN A 80 5.041 -17.554 -0.944 1.00 0.00 C ATOM 1119 OE1 GLN A 80 4.365 -18.147 -0.104 1.00 0.00 O ATOM 1120 NE2 GLN A 80 4.500 -16.889 -1.958 1.00 0.00 N ATOM 0 H GLN A 80 8.244 -14.350 0.409 1.00 0.00 H new ATOM 0 HA GLN A 80 6.011 -15.006 -0.869 1.00 0.00 H new ATOM 0 HB2 GLN A 80 8.145 -16.387 -0.030 1.00 0.00 H new ATOM 0 HB3 GLN A 80 7.005 -16.998 1.153 1.00 0.00 H new ATOM 0 HG2 GLN A 80 6.966 -17.311 -1.846 1.00 0.00 H new ATOM 0 HG3 GLN A 80 6.904 -18.552 -0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 80 5.098 -16.411 -2.632 1.00 0.00 H new ATOM 0 HE22 GLN A 80 3.486 -16.856 -2.063 1.00 0.00 H new ATOM 1129 N GLY A 81 5.365 -15.076 2.356 1.00 0.00 N ATOM 1130 CA GLY A 81 4.278 -15.114 3.316 1.00 0.00 C ATOM 1131 C GLY A 81 3.252 -14.025 3.073 1.00 0.00 C ATOM 1132 O GLY A 81 2.065 -14.307 2.909 1.00 0.00 O ATOM 0 H GLY A 81 6.284 -14.887 2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.789 -16.087 3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.683 -15.010 4.323 1.00 0.00 H new ATOM 1136 N GLU A 82 3.709 -12.777 3.053 1.00 0.00 N ATOM 1137 CA GLU A 82 2.821 -11.642 2.831 1.00 0.00 C ATOM 1138 C GLU A 82 2.209 -11.694 1.434 1.00 0.00 C ATOM 1139 O GLU A 82 1.024 -11.413 1.253 1.00 0.00 O ATOM 1140 CB GLU A 82 3.581 -10.327 3.017 1.00 0.00 C ATOM 1141 CG GLU A 82 2.689 -9.157 3.398 1.00 0.00 C ATOM 1142 CD GLU A 82 3.461 -8.018 4.034 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.942 -8.190 5.174 1.00 0.00 O ATOM 1144 OE2 GLU A 82 3.584 -6.954 3.392 1.00 0.00 O ATOM 0 H GLU A 82 4.689 -12.526 3.188 1.00 0.00 H new ATOM 0 HA GLU A 82 2.016 -11.696 3.564 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.339 -10.461 3.789 1.00 0.00 H new ATOM 0 HB3 GLU A 82 4.106 -10.087 2.093 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.176 -8.791 2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.920 -9.501 4.090 1.00 0.00 H new ATOM 1151 N ILE A 83 3.026 -12.057 0.450 1.00 0.00 N ATOM 1152 CA ILE A 83 2.566 -12.147 -0.930 1.00 0.00 C ATOM 1153 C ILE A 83 1.284 -12.968 -1.029 1.00 0.00 C ATOM 1154 O ILE A 83 0.417 -12.685 -1.855 1.00 0.00 O ATOM 1155 CB ILE A 83 3.637 -12.776 -1.840 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.858 -11.860 -1.936 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.063 -13.048 -3.223 1.00 0.00 C ATOM 1158 CD1 ILE A 83 5.957 -12.408 -2.819 1.00 0.00 C ATOM 0 H ILE A 83 4.009 -12.293 0.583 1.00 0.00 H new ATOM 0 HA ILE A 83 2.369 -11.129 -1.265 1.00 0.00 H new ATOM 0 HB ILE A 83 3.951 -13.725 -1.404 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.544 -10.889 -2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.256 -11.693 -0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 83 3.832 -13.493 -3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.221 -13.735 -3.139 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.725 -12.112 -3.667 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.791 -11.706 -2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.298 -13.365 -2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.575 -12.548 -3.830 1.00 0.00 H new ATOM 1170 N ALA A 84 1.172 -13.984 -0.181 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.006 -14.844 -0.170 1.00 0.00 C ATOM 1172 C ALA A 84 -1.079 -14.293 0.762 1.00 0.00 C ATOM 1173 O ALA A 84 -2.270 -14.343 0.454 1.00 0.00 O ATOM 1174 CB ALA A 84 0.377 -16.258 0.239 1.00 0.00 C ATOM 0 H ALA A 84 1.882 -14.233 0.508 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.417 -14.869 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.512 -16.889 0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.103 -16.658 -0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.815 -16.242 1.237 1.00 0.00 H new ATOM 1180 N THR A 85 -0.650 -13.768 1.906 1.00 0.00 N ATOM 1181 CA THR A 85 -1.575 -13.210 2.885 1.00 0.00 C ATOM 1182 C THR A 85 -2.443 -12.122 2.263 1.00 0.00 C ATOM 1183 O THR A 85 -3.661 -12.109 2.442 1.00 0.00 O ATOM 1184 CB THR A 85 -0.825 -12.624 4.095 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.372 -13.680 4.950 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.720 -11.678 4.881 1.00 0.00 C ATOM 0 H THR A 85 0.332 -13.718 2.177 1.00 0.00 H new ATOM 0 HA THR A 85 -2.210 -14.029 3.223 1.00 0.00 H new ATOM 0 HB THR A 85 0.033 -12.063 3.725 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.424 -14.098 4.560 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.168 -11.277 5.731 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.039 -10.859 4.236 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.595 -12.219 5.240 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.808 -11.212 1.532 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.524 -10.120 0.883 1.00 0.00 C ATOM 1196 C ILE A 86 -3.358 -10.630 -0.288 1.00 0.00 C ATOM 1197 O ILE A 86 -4.536 -10.294 -0.418 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.556 -9.036 0.375 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.730 -8.476 1.535 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.325 -7.923 -0.320 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.523 -7.753 1.090 1.00 0.00 C ATOM 0 H ILE A 86 -0.800 -11.209 1.374 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.183 -9.684 1.634 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.875 -9.487 -0.347 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.349 -7.791 2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.452 -9.293 2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.627 -7.164 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -2.874 -8.334 -1.167 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.026 -7.472 0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 86 1.059 -7.383 1.964 1.00 0.00 H new ATOM 0 HD12 ILE A 86 1.163 -8.440 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 86 0.251 -6.915 0.449 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.740 -11.444 -1.137 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.426 -12.003 -2.297 1.00 0.00 C ATOM 1215 C LEU A 87 -4.788 -12.567 -1.905 1.00 0.00 C ATOM 1216 O LEU A 87 -5.817 -12.167 -2.450 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.573 -13.098 -2.940 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.511 -12.626 -3.933 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.628 -13.787 -4.363 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.165 -11.974 -5.143 1.00 0.00 C ATOM 0 H LEU A 87 -1.766 -11.731 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.580 -11.201 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -2.077 -13.657 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.237 -13.794 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.884 -11.884 -3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.122 -13.432 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.132 -14.210 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -1.240 -14.553 -4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.394 -11.644 -5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.816 -12.695 -5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.754 -11.115 -4.820 1.00 0.00 H new