USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=20 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 24:sc= 1.98 USER MOD Set 1.2: A 35 SER OG : rot 150:sc= -0.564 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -1.13 K(o=0.42,f=2) USER MOD Set 1.4: A 61 CYS SG : rot 112:sc= -0.545! USER MOD Set 1.5: A 63 SER OG : rot -96:sc= 0.799 USER MOD Set 1.6: A 67 CYS SG : rot 110:sc= -0.112 USER MOD Set 2.1: A 18 CYS SG : rot -8:sc= 0.683 USER MOD Set 2.2: A 21 CYS SG : rot 83:sc= 0.142 USER MOD Set 2.3: A 42 CYS SG : rot -67:sc= -1.24! USER MOD Set 2.4: A 45 CYS SG : rot 165:sc= -1.82 USER MOD Set 3.1: A 17 CYS SG : rot 14:sc= 0.118 USER MOD Set 3.2: A 22 HIS : no HD1:sc= -0.192 X(o=-0.074,f=-0.5) USER MOD Single : A 19 THR OG1 : rot -150:sc=0.000383 USER MOD Single : A 32 GLN : amide:sc= -2.11! K(o=-2.1!,f=-3.2) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -113:sc= 0.0119 (180deg=0) USER MOD Single : A 46 SER OG : rot 70:sc= -0.539 USER MOD Single : A 49 SER OG : rot 110:sc= -0.229 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.89! C(o=-3.9!,f=-8.2!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot -15:sc= 0.0524 USER MOD Single : A 66 LYS NZ :NH3+ -118:sc= 0.0498 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.16) USER MOD Single : A 85 THR OG1 : rot 68:sc= 0.466 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -7.028 7.814 3.537 1.00 0.00 N ATOM 184 CA CYS A 17 -7.580 7.151 2.361 1.00 0.00 C ATOM 185 C CYS A 17 -6.466 6.621 1.464 1.00 0.00 C ATOM 186 O CYS A 17 -5.406 7.236 1.343 1.00 0.00 O ATOM 187 CB CYS A 17 -8.469 8.115 1.575 1.00 0.00 C ATOM 188 SG CYS A 17 -7.565 9.447 0.751 1.00 0.00 S ATOM 0 HA CYS A 17 -8.183 6.308 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.026 7.551 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.201 8.553 2.254 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.296 9.166 0.738 1.00 0.00 H new ATOM 194 N CYS A 18 -6.712 5.475 0.838 1.00 0.00 N ATOM 195 CA CYS A 18 -5.731 4.859 -0.047 1.00 0.00 C ATOM 196 C CYS A 18 -5.212 5.867 -1.068 1.00 0.00 C ATOM 197 O CYS A 18 -5.940 6.762 -1.500 1.00 0.00 O ATOM 198 CB CYS A 18 -6.344 3.657 -0.766 1.00 0.00 C ATOM 199 SG CYS A 18 -5.119 2.495 -1.450 1.00 0.00 S ATOM 0 H CYS A 18 -7.584 4.954 0.928 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.893 4.520 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.988 3.121 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.979 4.017 -1.575 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.928 3.003 -1.335 1.00 0.00 H new ATOM 204 N THR A 19 -3.948 5.716 -1.452 1.00 0.00 N ATOM 205 CA THR A 19 -3.332 6.612 -2.422 1.00 0.00 C ATOM 206 C THR A 19 -3.795 6.292 -3.839 1.00 0.00 C ATOM 207 O THR A 19 -3.939 7.187 -4.672 1.00 0.00 O ATOM 208 CB THR A 19 -1.795 6.528 -2.366 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.321 7.043 -1.117 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.168 7.308 -3.512 1.00 0.00 C ATOM 0 H THR A 19 -3.331 4.981 -1.106 1.00 0.00 H new ATOM 0 HA THR A 19 -3.644 7.623 -2.161 1.00 0.00 H new ATOM 0 HB THR A 19 -1.507 5.481 -2.460 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.429 7.430 -1.240 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.082 7.234 -3.451 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.507 6.895 -4.462 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.465 8.355 -3.445 1.00 0.00 H new ATOM 218 N ILE A 20 -4.028 5.011 -4.105 1.00 0.00 N ATOM 219 CA ILE A 20 -4.478 4.575 -5.421 1.00 0.00 C ATOM 220 C ILE A 20 -5.982 4.767 -5.580 1.00 0.00 C ATOM 221 O ILE A 20 -6.452 5.252 -6.610 1.00 0.00 O ATOM 222 CB ILE A 20 -4.131 3.095 -5.672 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.614 2.903 -5.710 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.764 2.616 -6.970 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.186 1.455 -5.623 1.00 0.00 C ATOM 0 H ILE A 20 -3.913 4.258 -3.427 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.957 5.192 -6.153 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.533 2.499 -4.853 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.224 3.334 -6.632 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.165 3.456 -4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.510 1.569 -7.134 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.847 2.721 -6.907 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.389 3.214 -7.800 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.098 1.395 -5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.545 1.025 -4.688 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.606 0.901 -6.462 1.00 0.00 H new ATOM 237 N CYS A 21 -6.734 4.386 -4.552 1.00 0.00 N ATOM 238 CA CYS A 21 -8.185 4.517 -4.576 1.00 0.00 C ATOM 239 C CYS A 21 -8.609 5.938 -4.217 1.00 0.00 C ATOM 240 O CYS A 21 -9.463 6.529 -4.879 1.00 0.00 O ATOM 241 CB CYS A 21 -8.824 3.522 -3.605 1.00 0.00 C ATOM 242 SG CYS A 21 -8.151 1.833 -3.722 1.00 0.00 S ATOM 0 H CYS A 21 -6.361 3.984 -3.692 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.528 4.299 -5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.688 3.886 -2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.898 3.488 -3.791 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.062 1.750 -3.017 1.00 0.00 H new ATOM 247 N HIS A 22 -8.006 6.481 -3.163 1.00 0.00 N ATOM 248 CA HIS A 22 -8.320 7.833 -2.716 1.00 0.00 C ATOM 249 C HIS A 22 -9.771 7.930 -2.256 1.00 0.00 C ATOM 250 O HIS A 22 -10.455 8.916 -2.532 1.00 0.00 O ATOM 251 CB HIS A 22 -8.061 8.838 -3.839 1.00 0.00 C ATOM 252 CG HIS A 22 -6.659 9.366 -3.858 1.00 0.00 C ATOM 253 ND1 HIS A 22 -5.977 9.732 -2.717 1.00 0.00 N ATOM 254 CD2 HIS A 22 -5.811 9.589 -4.889 1.00 0.00 C ATOM 255 CE1 HIS A 22 -4.771 10.158 -3.045 1.00 0.00 C ATOM 256 NE2 HIS A 22 -4.644 10.081 -4.358 1.00 0.00 N ATOM 0 H HIS A 22 -7.298 6.005 -2.604 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.673 8.069 -1.871 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.275 8.364 -4.797 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.754 9.673 -3.735 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.014 9.413 -5.935 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.016 10.510 -2.357 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.815 10.344 -4.890 1.00 0.00 H new ATOM 380 N PHE A 30 -4.406 -2.288 5.555 1.00 0.00 N ATOM 381 CA PHE A 30 -3.925 -1.853 4.249 1.00 0.00 C ATOM 382 C PHE A 30 -2.404 -1.736 4.241 1.00 0.00 C ATOM 383 O PHE A 30 -1.797 -1.312 5.225 1.00 0.00 O ATOM 384 CB PHE A 30 -4.553 -0.509 3.873 1.00 0.00 C ATOM 385 CG PHE A 30 -4.088 0.632 4.733 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.852 1.219 4.519 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.888 1.116 5.756 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.421 2.269 5.308 1.00 0.00 C ATOM 389 CE2 PHE A 30 -4.462 2.166 6.548 1.00 0.00 C ATOM 390 CZ PHE A 30 -3.227 2.742 6.324 1.00 0.00 C ATOM 0 HA PHE A 30 -4.218 -2.602 3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.320 -0.287 2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.637 -0.591 3.947 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.217 0.852 3.726 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.854 0.668 5.936 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.455 2.719 5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.095 2.536 7.341 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.892 3.561 6.943 1.00 0.00 H new ATOM 400 N VAL A 31 -1.793 -2.115 3.123 1.00 0.00 N ATOM 401 CA VAL A 31 -0.343 -2.053 2.985 1.00 0.00 C ATOM 402 C VAL A 31 0.145 -0.609 2.959 1.00 0.00 C ATOM 403 O VAL A 31 -0.072 0.112 1.986 1.00 0.00 O ATOM 404 CB VAL A 31 0.130 -2.766 1.705 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.647 -2.733 1.605 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.384 -4.197 1.672 1.00 0.00 C ATOM 0 H VAL A 31 -2.280 -2.468 2.299 1.00 0.00 H new ATOM 0 HA VAL A 31 0.079 -2.561 3.852 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.278 -2.238 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.963 -3.242 0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.988 -1.698 1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.080 -3.236 2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.040 -4.686 0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.007 -4.739 2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.474 -4.193 1.693 1.00 0.00 H new ATOM 416 N GLN A 32 0.806 -0.194 4.035 1.00 0.00 N ATOM 417 CA GLN A 32 1.325 1.165 4.135 1.00 0.00 C ATOM 418 C GLN A 32 2.845 1.178 4.008 1.00 0.00 C ATOM 419 O GLN A 32 3.536 0.362 4.616 1.00 0.00 O ATOM 420 CB GLN A 32 0.907 1.797 5.464 1.00 0.00 C ATOM 421 CG GLN A 32 0.843 3.315 5.423 1.00 0.00 C ATOM 422 CD GLN A 32 2.195 3.962 5.650 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.002 3.479 6.445 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.450 5.063 4.952 1.00 0.00 N ATOM 0 H GLN A 32 0.995 -0.779 4.849 1.00 0.00 H new ATOM 0 HA GLN A 32 0.905 1.748 3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.070 1.408 5.750 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.611 1.492 6.239 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.450 3.632 4.457 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.144 3.666 6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.753 5.429 4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.343 5.542 5.064 1.00 0.00 H new ATOM 433 N CYS A 33 3.359 2.111 3.212 1.00 0.00 N ATOM 434 CA CYS A 33 4.796 2.230 3.003 1.00 0.00 C ATOM 435 C CYS A 33 5.515 2.516 4.319 1.00 0.00 C ATOM 436 O CYS A 33 5.198 3.465 5.035 1.00 0.00 O ATOM 437 CB CYS A 33 5.096 3.341 1.995 1.00 0.00 C ATOM 438 SG CYS A 33 6.553 3.023 0.949 1.00 0.00 S ATOM 0 H CYS A 33 2.801 2.795 2.702 1.00 0.00 H new ATOM 0 HA CYS A 33 5.160 1.282 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.225 3.480 1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.247 4.276 2.535 1.00 0.00 H new ATOM 0 HG CYS A 33 6.768 1.743 0.883 1.00 0.00 H new ATOM 443 N PRO A 34 6.507 1.674 4.646 1.00 0.00 N ATOM 444 CA PRO A 34 7.293 1.815 5.875 1.00 0.00 C ATOM 445 C PRO A 34 8.206 3.036 5.843 1.00 0.00 C ATOM 446 O PRO A 34 8.653 3.517 6.884 1.00 0.00 O ATOM 447 CB PRO A 34 8.120 0.529 5.918 1.00 0.00 C ATOM 448 CG PRO A 34 8.226 0.099 4.495 1.00 0.00 C ATOM 449 CD PRO A 34 6.940 0.520 3.839 1.00 0.00 C ATOM 0 HA PRO A 34 6.659 1.958 6.750 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.104 0.705 6.353 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.635 -0.234 6.527 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.083 0.565 4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.366 -0.979 4.423 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.092 0.794 2.795 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.201 -0.281 3.854 1.00 0.00 H new ATOM 457 N SER A 35 8.480 3.533 4.641 1.00 0.00 N ATOM 458 CA SER A 35 9.343 4.696 4.473 1.00 0.00 C ATOM 459 C SER A 35 8.520 5.945 4.173 1.00 0.00 C ATOM 460 O SER A 35 8.875 7.050 4.583 1.00 0.00 O ATOM 461 CB SER A 35 10.349 4.452 3.347 1.00 0.00 C ATOM 462 OG SER A 35 9.820 4.853 2.095 1.00 0.00 O ATOM 0 H SER A 35 8.117 3.148 3.769 1.00 0.00 H new ATOM 0 HA SER A 35 9.884 4.854 5.406 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.268 5.002 3.550 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.612 3.395 3.313 1.00 0.00 H new ATOM 0 HG SER A 35 10.550 5.147 1.511 1.00 0.00 H new ATOM 468 N VAL A 36 7.417 5.761 3.454 1.00 0.00 N ATOM 469 CA VAL A 36 6.542 6.871 3.100 1.00 0.00 C ATOM 470 C VAL A 36 5.232 6.808 3.877 1.00 0.00 C ATOM 471 O VAL A 36 4.454 5.861 3.757 1.00 0.00 O ATOM 472 CB VAL A 36 6.230 6.881 1.591 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.360 8.076 1.233 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.518 6.887 0.782 1.00 0.00 C ATOM 0 H VAL A 36 7.109 4.853 3.106 1.00 0.00 H new ATOM 0 HA VAL A 36 7.072 7.787 3.361 1.00 0.00 H new ATOM 0 HB VAL A 36 5.677 5.974 1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.150 8.066 0.163 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.423 8.023 1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.883 8.997 1.492 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.280 6.894 -0.282 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.099 7.775 1.030 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.100 5.996 1.018 1.00 0.00 H new ATOM 484 N PRO A 37 4.979 7.841 4.695 1.00 0.00 N ATOM 485 CA PRO A 37 3.763 7.927 5.509 1.00 0.00 C ATOM 486 C PRO A 37 2.516 8.165 4.664 1.00 0.00 C ATOM 487 O PRO A 37 1.463 7.580 4.916 1.00 0.00 O ATOM 488 CB PRO A 37 4.029 9.129 6.419 1.00 0.00 C ATOM 489 CG PRO A 37 5.006 9.965 5.666 1.00 0.00 C ATOM 490 CD PRO A 37 5.862 9.004 4.889 1.00 0.00 C ATOM 0 HA PRO A 37 3.568 7.001 6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.112 9.681 6.625 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.435 8.815 7.381 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.494 10.658 4.999 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.611 10.565 6.345 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.181 9.429 3.938 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.765 8.736 5.438 1.00 0.00 H new ATOM 498 N SER A 38 2.643 9.027 3.660 1.00 0.00 N ATOM 499 CA SER A 38 1.525 9.345 2.779 1.00 0.00 C ATOM 500 C SER A 38 1.081 8.111 1.998 1.00 0.00 C ATOM 501 O SER A 38 -0.113 7.828 1.889 1.00 0.00 O ATOM 502 CB SER A 38 1.913 10.463 1.810 1.00 0.00 C ATOM 503 OG SER A 38 0.896 10.679 0.847 1.00 0.00 O ATOM 0 H SER A 38 3.509 9.518 3.436 1.00 0.00 H new ATOM 0 HA SER A 38 0.693 9.682 3.397 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.094 11.383 2.365 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.845 10.206 1.307 1.00 0.00 H new ATOM 0 HG SER A 38 1.167 11.399 0.240 1.00 0.00 H new ATOM 509 N HIS A 39 2.050 7.381 1.456 1.00 0.00 N ATOM 510 CA HIS A 39 1.761 6.177 0.686 1.00 0.00 C ATOM 511 C HIS A 39 0.804 5.263 1.445 1.00 0.00 C ATOM 512 O HIS A 39 1.002 4.983 2.627 1.00 0.00 O ATOM 513 CB HIS A 39 3.054 5.428 0.366 1.00 0.00 C ATOM 514 CG HIS A 39 3.724 5.897 -0.889 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.831 5.277 -1.428 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.437 6.933 -1.712 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.197 5.912 -2.528 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.366 6.921 -2.722 1.00 0.00 N ATOM 0 H HIS A 39 3.043 7.602 1.536 1.00 0.00 H new ATOM 0 HA HIS A 39 1.284 6.478 -0.247 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.745 5.541 1.201 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.835 4.364 0.275 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.295 4.456 -1.039 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.627 7.638 -1.595 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.033 5.651 -3.160 1.00 0.00 H new ATOM 526 N LYS A 40 -0.235 4.801 0.758 1.00 0.00 N ATOM 527 CA LYS A 40 -1.224 3.918 1.366 1.00 0.00 C ATOM 528 C LYS A 40 -1.867 3.017 0.316 1.00 0.00 C ATOM 529 O LYS A 40 -2.661 3.475 -0.506 1.00 0.00 O ATOM 530 CB LYS A 40 -2.301 4.739 2.079 1.00 0.00 C ATOM 531 CG LYS A 40 -1.861 5.277 3.429 1.00 0.00 C ATOM 532 CD LYS A 40 -2.882 6.245 4.003 1.00 0.00 C ATOM 533 CE LYS A 40 -2.296 7.063 5.143 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.048 6.230 6.353 1.00 0.00 N ATOM 0 H LYS A 40 -0.414 5.023 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.714 3.289 2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.591 5.574 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.187 4.119 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.714 4.448 4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.899 5.780 3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.233 6.914 3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.750 5.690 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.361 7.520 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.978 7.875 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.689 6.527 7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.219 5.229 6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.062 6.352 6.662 1.00 0.00 H new ATOM 548 N PHE A 41 -1.522 1.735 0.352 1.00 0.00 N ATOM 549 CA PHE A 41 -2.066 0.770 -0.596 1.00 0.00 C ATOM 550 C PHE A 41 -2.742 -0.388 0.134 1.00 0.00 C ATOM 551 O PHE A 41 -2.120 -1.070 0.949 1.00 0.00 O ATOM 552 CB PHE A 41 -0.958 0.236 -1.507 1.00 0.00 C ATOM 553 CG PHE A 41 0.137 1.231 -1.764 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.041 2.131 -2.814 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.262 1.268 -0.957 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.048 3.047 -3.054 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.272 2.182 -1.191 1.00 0.00 C ATOM 558 CZ PHE A 41 2.164 3.073 -2.241 1.00 0.00 C ATOM 0 H PHE A 41 -0.868 1.340 1.028 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.813 1.279 -1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.527 -0.658 -1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.395 -0.066 -2.459 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.830 2.116 -3.452 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.351 0.574 -0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.962 3.742 -3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.144 2.200 -0.554 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.951 3.789 -2.426 1.00 0.00 H new ATOM 568 N CYS A 42 -4.018 -0.603 -0.165 1.00 0.00 N ATOM 569 CA CYS A 42 -4.780 -1.676 0.462 1.00 0.00 C ATOM 570 C CYS A 42 -4.460 -3.021 -0.184 1.00 0.00 C ATOM 571 O CYS A 42 -3.572 -3.118 -1.032 1.00 0.00 O ATOM 572 CB CYS A 42 -6.280 -1.393 0.359 1.00 0.00 C ATOM 573 SG CYS A 42 -6.822 -0.849 -1.293 1.00 0.00 S ATOM 0 H CYS A 42 -4.547 -0.048 -0.838 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.497 -1.721 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.829 -2.295 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.545 -0.627 1.087 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.326 0.325 -1.547 1.00 0.00 H new ATOM 578 N PHE A 43 -5.188 -4.055 0.222 1.00 0.00 N ATOM 579 CA PHE A 43 -4.982 -5.394 -0.317 1.00 0.00 C ATOM 580 C PHE A 43 -5.172 -5.407 -1.831 1.00 0.00 C ATOM 581 O PHE A 43 -4.305 -5.845 -2.587 1.00 0.00 O ATOM 582 CB PHE A 43 -5.947 -6.385 0.338 1.00 0.00 C ATOM 583 CG PHE A 43 -5.406 -7.006 1.594 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.555 -6.295 2.424 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.751 -8.302 1.946 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.056 -6.865 3.580 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.255 -8.877 3.101 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.407 -8.157 3.920 1.00 0.00 C ATOM 0 H PHE A 43 -5.926 -3.992 0.923 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.958 -5.694 -0.095 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.881 -5.872 0.569 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.184 -7.174 -0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.278 -5.284 2.165 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.415 -8.869 1.310 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.392 -6.300 4.217 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.530 -9.888 3.363 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.019 -8.603 4.824 1.00 0.00 H new ATOM 598 N PRO A 44 -6.335 -4.915 -2.285 1.00 0.00 N ATOM 599 CA PRO A 44 -6.667 -4.859 -3.711 1.00 0.00 C ATOM 600 C PRO A 44 -5.827 -3.831 -4.462 1.00 0.00 C ATOM 601 O PRO A 44 -6.199 -3.383 -5.547 1.00 0.00 O ATOM 602 CB PRO A 44 -8.142 -4.450 -3.716 1.00 0.00 C ATOM 603 CG PRO A 44 -8.337 -3.723 -2.430 1.00 0.00 C ATOM 604 CD PRO A 44 -7.414 -4.377 -1.440 1.00 0.00 C ATOM 0 HA PRO A 44 -6.471 -5.807 -4.212 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.374 -3.813 -4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.794 -5.321 -3.782 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.103 -2.664 -2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.373 -3.787 -2.099 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.035 -3.661 -0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.918 -5.165 -0.881 1.00 0.00 H new ATOM 612 N CYS A 45 -4.692 -3.461 -3.878 1.00 0.00 N ATOM 613 CA CYS A 45 -3.798 -2.486 -4.491 1.00 0.00 C ATOM 614 C CYS A 45 -2.371 -3.020 -4.553 1.00 0.00 C ATOM 615 O CYS A 45 -1.618 -2.706 -5.475 1.00 0.00 O ATOM 616 CB CYS A 45 -3.830 -1.172 -3.708 1.00 0.00 C ATOM 617 SG CYS A 45 -5.049 0.033 -4.326 1.00 0.00 S ATOM 0 H CYS A 45 -4.370 -3.822 -2.980 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.142 -2.303 -5.509 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.048 -1.390 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.839 -0.719 -3.739 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.226 0.966 -3.438 1.00 0.00 H new ATOM 622 N SER A 46 -2.004 -3.830 -3.565 1.00 0.00 N ATOM 623 CA SER A 46 -0.666 -4.406 -3.504 1.00 0.00 C ATOM 624 C SER A 46 -0.546 -5.603 -4.443 1.00 0.00 C ATOM 625 O SER A 46 0.436 -5.738 -5.172 1.00 0.00 O ATOM 626 CB SER A 46 -0.335 -4.831 -2.072 1.00 0.00 C ATOM 627 OG SER A 46 0.282 -3.775 -1.356 1.00 0.00 O ATOM 0 H SER A 46 -2.615 -4.102 -2.795 1.00 0.00 H new ATOM 0 HA SER A 46 0.045 -3.644 -3.823 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.247 -5.137 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.326 -5.697 -2.090 1.00 0.00 H new ATOM 0 HG SER A 46 -0.375 -3.068 -1.185 1.00 0.00 H new ATOM 633 N ARG A 47 -1.554 -6.470 -4.417 1.00 0.00 N ATOM 634 CA ARG A 47 -1.562 -7.656 -5.264 1.00 0.00 C ATOM 635 C ARG A 47 -1.217 -7.297 -6.706 1.00 0.00 C ATOM 636 O ARG A 47 -0.225 -7.776 -7.254 1.00 0.00 O ATOM 637 CB ARG A 47 -2.931 -8.338 -5.210 1.00 0.00 C ATOM 638 CG ARG A 47 -3.386 -8.679 -3.801 1.00 0.00 C ATOM 639 CD ARG A 47 -4.859 -9.056 -3.767 1.00 0.00 C ATOM 640 NE ARG A 47 -5.300 -9.420 -2.423 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.558 -9.718 -2.118 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.494 -9.697 -3.057 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.882 -10.040 -0.872 1.00 0.00 N ATOM 0 H ARG A 47 -2.375 -6.373 -3.819 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.805 -8.345 -4.889 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.671 -7.686 -5.674 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.896 -9.252 -5.803 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.789 -9.505 -3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.212 -7.826 -3.145 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.456 -8.219 -4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.035 -9.891 -4.445 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.604 -9.447 -1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.249 -9.452 -4.016 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.459 -9.926 -2.820 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.165 -10.059 -0.147 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.848 -10.269 -0.639 1.00 0.00 H new ATOM 657 N GLU A 48 -2.044 -6.452 -7.315 1.00 0.00 N ATOM 658 CA GLU A 48 -1.826 -6.031 -8.694 1.00 0.00 C ATOM 659 C GLU A 48 -0.351 -5.737 -8.946 1.00 0.00 C ATOM 660 O GLU A 48 0.149 -5.921 -10.056 1.00 0.00 O ATOM 661 CB GLU A 48 -2.666 -4.792 -9.010 1.00 0.00 C ATOM 662 CG GLU A 48 -4.164 -5.039 -8.947 1.00 0.00 C ATOM 663 CD GLU A 48 -4.594 -6.233 -9.778 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.089 -6.381 -10.910 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.435 -7.019 -9.295 1.00 0.00 O ATOM 0 H GLU A 48 -2.870 -6.046 -6.875 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.133 -6.846 -9.349 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.407 -3.999 -8.308 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.407 -4.433 -10.006 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.459 -5.198 -7.910 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.690 -4.150 -9.295 1.00 0.00 H new ATOM 672 N SER A 49 0.341 -5.278 -7.908 1.00 0.00 N ATOM 673 CA SER A 49 1.759 -4.954 -8.017 1.00 0.00 C ATOM 674 C SER A 49 2.618 -6.201 -7.829 1.00 0.00 C ATOM 675 O SER A 49 3.703 -6.312 -8.400 1.00 0.00 O ATOM 676 CB SER A 49 2.143 -3.895 -6.982 1.00 0.00 C ATOM 677 OG SER A 49 1.616 -2.626 -7.330 1.00 0.00 O ATOM 0 H SER A 49 -0.057 -5.122 -6.982 1.00 0.00 H new ATOM 0 HA SER A 49 1.940 -4.557 -9.016 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.771 -4.190 -6.001 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.229 -3.833 -6.906 1.00 0.00 H new ATOM 0 HG SER A 49 0.902 -2.385 -6.703 1.00 0.00 H new ATOM 683 N ILE A 50 2.123 -7.136 -7.025 1.00 0.00 N ATOM 684 CA ILE A 50 2.844 -8.375 -6.761 1.00 0.00 C ATOM 685 C ILE A 50 2.900 -9.253 -8.006 1.00 0.00 C ATOM 686 O ILE A 50 3.904 -9.917 -8.267 1.00 0.00 O ATOM 687 CB ILE A 50 2.194 -9.171 -5.614 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.192 -8.343 -4.327 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.927 -10.487 -5.401 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.472 -9.014 -3.178 1.00 0.00 C ATOM 0 H ILE A 50 1.226 -7.059 -6.545 1.00 0.00 H new ATOM 0 HA ILE A 50 3.857 -8.096 -6.470 1.00 0.00 H new ATOM 0 HB ILE A 50 1.161 -9.392 -5.884 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.222 -8.142 -4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.724 -7.379 -4.525 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.456 -11.038 -4.587 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.883 -11.080 -6.314 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.968 -10.287 -5.149 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.510 -8.370 -2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.432 -9.190 -3.453 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.954 -9.965 -2.952 1.00 0.00 H new ATOM 702 N LYS A 51 1.815 -9.252 -8.774 1.00 0.00 N ATOM 703 CA LYS A 51 1.741 -10.046 -9.995 1.00 0.00 C ATOM 704 C LYS A 51 2.493 -9.365 -11.134 1.00 0.00 C ATOM 705 O LYS A 51 3.224 -10.014 -11.882 1.00 0.00 O ATOM 706 CB LYS A 51 0.280 -10.267 -10.395 1.00 0.00 C ATOM 707 CG LYS A 51 -0.570 -10.866 -9.287 1.00 0.00 C ATOM 708 CD LYS A 51 -1.697 -11.717 -9.848 1.00 0.00 C ATOM 709 CE LYS A 51 -2.874 -11.786 -8.887 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.939 -12.704 -9.379 1.00 0.00 N ATOM 0 H LYS A 51 0.975 -8.710 -8.572 1.00 0.00 H new ATOM 0 HA LYS A 51 2.209 -11.011 -9.800 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.153 -9.314 -10.699 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.245 -10.924 -11.264 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.057 -11.474 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.987 -10.067 -8.674 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.027 -11.303 -10.801 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.330 -12.724 -10.048 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.526 -12.123 -7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.290 -10.788 -8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.723 -12.723 -8.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.289 -12.368 -10.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.549 -13.662 -9.486 1.00 0.00 H new ATOM 724 N ALA A 52 2.310 -8.055 -11.258 1.00 0.00 N ATOM 725 CA ALA A 52 2.974 -7.286 -12.303 1.00 0.00 C ATOM 726 C ALA A 52 4.489 -7.325 -12.134 1.00 0.00 C ATOM 727 O ALA A 52 5.224 -7.560 -13.093 1.00 0.00 O ATOM 728 CB ALA A 52 2.478 -5.848 -12.298 1.00 0.00 C ATOM 0 H ALA A 52 1.707 -7.504 -10.647 1.00 0.00 H new ATOM 0 HA ALA A 52 2.729 -7.739 -13.264 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.983 -5.286 -13.084 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.403 -5.833 -12.475 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.693 -5.392 -11.331 1.00 0.00 H new ATOM 734 N GLN A 53 4.950 -7.093 -10.909 1.00 0.00 N ATOM 735 CA GLN A 53 6.378 -7.101 -10.616 1.00 0.00 C ATOM 736 C GLN A 53 6.916 -8.527 -10.567 1.00 0.00 C ATOM 737 O GLN A 53 7.744 -8.918 -11.389 1.00 0.00 O ATOM 738 CB GLN A 53 6.651 -6.394 -9.287 1.00 0.00 C ATOM 739 CG GLN A 53 6.671 -4.878 -9.398 1.00 0.00 C ATOM 740 CD GLN A 53 6.555 -4.193 -8.050 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.528 -3.639 -7.537 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.362 -4.226 -7.469 1.00 0.00 N ATOM 0 H GLN A 53 4.355 -6.897 -10.104 1.00 0.00 H new ATOM 0 HA GLN A 53 6.890 -6.567 -11.416 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.888 -6.687 -8.565 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.609 -6.734 -8.894 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.596 -4.565 -9.882 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.851 -4.553 -10.038 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.583 -4.696 -7.930 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.224 -3.781 -6.562 1.00 0.00 H new ATOM 751 N GLY A 54 6.440 -9.301 -9.596 1.00 0.00 N ATOM 752 CA GLY A 54 6.885 -10.675 -9.457 1.00 0.00 C ATOM 753 C GLY A 54 6.585 -11.246 -8.086 1.00 0.00 C ATOM 754 O GLY A 54 7.276 -10.942 -7.114 1.00 0.00 O ATOM 0 H GLY A 54 5.754 -9.001 -8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.401 -11.289 -10.217 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.958 -10.726 -9.642 1.00 0.00 H new ATOM 758 N ALA A 55 5.550 -12.076 -8.006 1.00 0.00 N ATOM 759 CA ALA A 55 5.159 -12.691 -6.743 1.00 0.00 C ATOM 760 C ALA A 55 6.250 -13.624 -6.227 1.00 0.00 C ATOM 761 O ALA A 55 6.584 -13.610 -5.042 1.00 0.00 O ATOM 762 CB ALA A 55 3.849 -13.447 -6.907 1.00 0.00 C ATOM 0 H ALA A 55 4.967 -12.338 -8.801 1.00 0.00 H new ATOM 0 HA ALA A 55 5.018 -11.898 -6.009 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.569 -13.901 -5.956 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.067 -12.756 -7.223 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.970 -14.226 -7.659 1.00 0.00 H new ATOM 768 N THR A 56 6.801 -14.436 -7.124 1.00 0.00 N ATOM 769 CA THR A 56 7.852 -15.377 -6.758 1.00 0.00 C ATOM 770 C THR A 56 9.130 -14.647 -6.360 1.00 0.00 C ATOM 771 O THR A 56 9.815 -15.044 -5.418 1.00 0.00 O ATOM 772 CB THR A 56 8.167 -16.345 -7.915 1.00 0.00 C ATOM 773 OG1 THR A 56 6.979 -17.040 -8.309 1.00 0.00 O ATOM 774 CG2 THR A 56 9.236 -17.347 -7.506 1.00 0.00 C ATOM 0 H THR A 56 6.537 -14.461 -8.109 1.00 0.00 H new ATOM 0 HA THR A 56 7.482 -15.948 -5.906 1.00 0.00 H new ATOM 0 HB THR A 56 8.542 -15.762 -8.756 1.00 0.00 H new ATOM 0 HG1 THR A 56 7.187 -17.652 -9.046 1.00 0.00 H new ATOM 0 HG21 THR A 56 9.442 -18.020 -8.339 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.148 -16.816 -7.235 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.885 -17.925 -6.651 1.00 0.00 H new ATOM 782 N GLY A 57 9.445 -13.577 -7.083 1.00 0.00 N ATOM 783 CA GLY A 57 10.640 -12.808 -6.788 1.00 0.00 C ATOM 784 C GLY A 57 10.377 -11.680 -5.811 1.00 0.00 C ATOM 785 O GLY A 57 9.622 -11.844 -4.853 1.00 0.00 O ATOM 0 H GLY A 57 8.894 -13.229 -7.868 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.402 -13.470 -6.377 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.041 -12.396 -7.714 1.00 0.00 H new ATOM 789 N GLU A 58 11.002 -10.532 -6.052 1.00 0.00 N ATOM 790 CA GLU A 58 10.833 -9.373 -5.183 1.00 0.00 C ATOM 791 C GLU A 58 9.710 -8.472 -5.689 1.00 0.00 C ATOM 792 O GLU A 58 9.347 -8.515 -6.865 1.00 0.00 O ATOM 793 CB GLU A 58 12.138 -8.579 -5.094 1.00 0.00 C ATOM 794 CG GLU A 58 12.624 -8.054 -6.434 1.00 0.00 C ATOM 795 CD GLU A 58 14.097 -7.697 -6.422 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.542 -7.050 -5.450 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.805 -8.062 -7.383 1.00 0.00 O ATOM 0 H GLU A 58 11.630 -10.380 -6.841 1.00 0.00 H new ATOM 0 HA GLU A 58 10.567 -9.733 -4.189 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.997 -7.739 -4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.911 -9.214 -4.660 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.443 -8.806 -7.202 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.043 -7.173 -6.707 1.00 0.00 H new ATOM 804 N VAL A 59 9.164 -7.656 -4.793 1.00 0.00 N ATOM 805 CA VAL A 59 8.084 -6.744 -5.148 1.00 0.00 C ATOM 806 C VAL A 59 8.295 -5.371 -4.520 1.00 0.00 C ATOM 807 O VAL A 59 8.084 -5.187 -3.321 1.00 0.00 O ATOM 808 CB VAL A 59 6.715 -7.295 -4.704 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.617 -6.278 -4.975 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.419 -8.612 -5.405 1.00 0.00 C ATOM 0 H VAL A 59 9.452 -7.608 -3.816 1.00 0.00 H new ATOM 0 HA VAL A 59 8.094 -6.649 -6.234 1.00 0.00 H new ATOM 0 HB VAL A 59 6.748 -7.481 -3.630 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.658 -6.684 -4.655 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.825 -5.362 -4.423 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.580 -6.058 -6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.449 -8.987 -5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.405 -8.455 -6.484 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.191 -9.339 -5.155 1.00 0.00 H new ATOM 820 N TYR A 60 8.711 -4.410 -5.337 1.00 0.00 N ATOM 821 CA TYR A 60 8.952 -3.053 -4.861 1.00 0.00 C ATOM 822 C TYR A 60 7.637 -2.322 -4.609 1.00 0.00 C ATOM 823 O TYR A 60 6.570 -2.780 -5.019 1.00 0.00 O ATOM 824 CB TYR A 60 9.795 -2.277 -5.875 1.00 0.00 C ATOM 825 CG TYR A 60 11.236 -2.729 -5.936 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.558 -4.077 -6.038 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.276 -1.809 -5.892 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.874 -4.495 -6.094 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.595 -2.218 -5.949 1.00 0.00 C ATOM 830 CZ TYR A 60 13.888 -3.562 -6.050 1.00 0.00 C ATOM 831 OH TYR A 60 15.200 -3.973 -6.106 1.00 0.00 O ATOM 0 H TYR A 60 8.888 -4.545 -6.332 1.00 0.00 H new ATOM 0 HA TYR A 60 9.497 -3.117 -3.919 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.348 -2.383 -6.863 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.766 -1.217 -5.624 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.766 -4.811 -6.074 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.050 -0.756 -5.812 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.107 -5.547 -6.172 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.392 -1.489 -5.915 1.00 0.00 H new ATOM 0 HH TYR A 60 15.249 -4.936 -5.934 1.00 0.00 H new ATOM 841 N CYS A 61 7.722 -1.181 -3.933 1.00 0.00 N ATOM 842 CA CYS A 61 6.541 -0.384 -3.626 1.00 0.00 C ATOM 843 C CYS A 61 5.514 -0.477 -4.751 1.00 0.00 C ATOM 844 O CYS A 61 5.842 -0.380 -5.934 1.00 0.00 O ATOM 845 CB CYS A 61 6.931 1.077 -3.397 1.00 0.00 C ATOM 846 SG CYS A 61 5.606 2.096 -2.673 1.00 0.00 S ATOM 0 H CYS A 61 8.597 -0.788 -3.587 1.00 0.00 H new ATOM 0 HA CYS A 61 6.093 -0.781 -2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.801 1.111 -2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.232 1.515 -4.349 1.00 0.00 H new ATOM 0 HG CYS A 61 5.938 2.446 -1.466 1.00 0.00 H new ATOM 851 N PRO A 62 4.241 -0.670 -4.376 1.00 0.00 N ATOM 852 CA PRO A 62 3.140 -0.779 -5.337 1.00 0.00 C ATOM 853 C PRO A 62 2.839 0.547 -6.027 1.00 0.00 C ATOM 854 O PRO A 62 1.887 0.653 -6.801 1.00 0.00 O ATOM 855 CB PRO A 62 1.955 -1.213 -4.472 1.00 0.00 C ATOM 856 CG PRO A 62 2.281 -0.716 -3.106 1.00 0.00 C ATOM 857 CD PRO A 62 3.778 -0.795 -2.983 1.00 0.00 C ATOM 0 HA PRO A 62 3.372 -1.473 -6.145 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.021 -0.785 -4.837 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.834 -2.296 -4.481 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.932 0.307 -2.969 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.794 -1.324 -2.343 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.172 0.004 -2.355 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.096 -1.737 -2.537 1.00 0.00 H new ATOM 865 N SER A 63 3.656 1.556 -5.743 1.00 0.00 N ATOM 866 CA SER A 63 3.475 2.876 -6.334 1.00 0.00 C ATOM 867 C SER A 63 4.289 3.014 -7.617 1.00 0.00 C ATOM 868 O SER A 63 3.904 3.736 -8.535 1.00 0.00 O ATOM 869 CB SER A 63 3.882 3.964 -5.338 1.00 0.00 C ATOM 870 OG SER A 63 5.292 4.079 -5.257 1.00 0.00 O ATOM 0 H SER A 63 4.450 1.484 -5.107 1.00 0.00 H new ATOM 0 HA SER A 63 2.420 2.995 -6.580 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.453 4.919 -5.642 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.476 3.731 -4.354 1.00 0.00 H new ATOM 0 HG SER A 63 5.620 3.550 -4.500 1.00 0.00 H new ATOM 876 N GLY A 64 5.419 2.315 -7.671 1.00 0.00 N ATOM 877 CA GLY A 64 6.271 2.372 -8.844 1.00 0.00 C ATOM 878 C GLY A 64 7.393 3.382 -8.697 1.00 0.00 C ATOM 879 O GLY A 64 7.876 3.929 -9.688 1.00 0.00 O ATOM 0 H GLY A 64 5.759 1.710 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.696 1.385 -9.029 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.668 2.628 -9.715 1.00 0.00 H new ATOM 883 N GLU A 65 7.806 3.629 -7.458 1.00 0.00 N ATOM 884 CA GLU A 65 8.876 4.582 -7.187 1.00 0.00 C ATOM 885 C GLU A 65 10.068 3.890 -6.534 1.00 0.00 C ATOM 886 O GLU A 65 11.146 4.472 -6.406 1.00 0.00 O ATOM 887 CB GLU A 65 8.369 5.708 -6.284 1.00 0.00 C ATOM 888 CG GLU A 65 7.215 6.496 -6.882 1.00 0.00 C ATOM 889 CD GLU A 65 7.594 7.198 -8.172 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.784 7.542 -8.333 1.00 0.00 O ATOM 891 OE2 GLU A 65 6.701 7.402 -9.020 1.00 0.00 O ATOM 0 H GLU A 65 7.417 3.183 -6.627 1.00 0.00 H new ATOM 0 HA GLU A 65 9.200 5.006 -8.138 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.053 5.284 -5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.192 6.390 -6.071 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.379 5.822 -7.071 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.871 7.235 -6.158 1.00 0.00 H new ATOM 898 N LYS A 66 9.868 2.643 -6.122 1.00 0.00 N ATOM 899 CA LYS A 66 10.925 1.868 -5.482 1.00 0.00 C ATOM 900 C LYS A 66 11.397 2.547 -4.200 1.00 0.00 C ATOM 901 O LYS A 66 12.591 2.782 -4.014 1.00 0.00 O ATOM 902 CB LYS A 66 12.104 1.688 -6.440 1.00 0.00 C ATOM 903 CG LYS A 66 11.721 1.046 -7.763 1.00 0.00 C ATOM 904 CD LYS A 66 12.830 1.184 -8.792 1.00 0.00 C ATOM 905 CE LYS A 66 13.952 0.188 -8.539 1.00 0.00 C ATOM 906 NZ LYS A 66 13.723 -1.098 -9.254 1.00 0.00 N ATOM 0 H LYS A 66 8.982 2.147 -6.220 1.00 0.00 H new ATOM 0 HA LYS A 66 10.520 0.889 -5.226 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.555 2.661 -6.635 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.865 1.076 -5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.499 -0.009 -7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.811 1.510 -8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.422 1.029 -9.791 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.229 2.198 -8.765 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.900 0.619 -8.861 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.035 -0.001 -7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 13.637 -1.869 -8.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 12.848 -1.034 -9.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.525 -1.290 -9.888 1.00 0.00 H new ATOM 920 N CYS A 67 10.453 2.858 -3.318 1.00 0.00 N ATOM 921 CA CYS A 67 10.772 3.509 -2.053 1.00 0.00 C ATOM 922 C CYS A 67 11.754 2.669 -1.242 1.00 0.00 C ATOM 923 O CYS A 67 11.466 1.537 -0.852 1.00 0.00 O ATOM 924 CB CYS A 67 9.496 3.747 -1.243 1.00 0.00 C ATOM 925 SG CYS A 67 8.186 4.622 -2.157 1.00 0.00 S ATOM 0 H CYS A 67 9.460 2.669 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 67 11.239 4.469 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.108 2.786 -0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.747 4.321 -0.351 1.00 0.00 H new ATOM 0 HG CYS A 67 7.205 3.804 -2.399 1.00 0.00 H new ATOM 930 N PRO A 68 12.942 3.234 -0.981 1.00 0.00 N ATOM 931 CA PRO A 68 13.990 2.556 -0.214 1.00 0.00 C ATOM 932 C PRO A 68 13.627 2.409 1.260 1.00 0.00 C ATOM 933 O PRO A 68 12.996 3.290 1.845 1.00 0.00 O ATOM 934 CB PRO A 68 15.201 3.478 -0.376 1.00 0.00 C ATOM 935 CG PRO A 68 14.620 4.823 -0.645 1.00 0.00 C ATOM 936 CD PRO A 68 13.352 4.580 -1.416 1.00 0.00 C ATOM 0 HA PRO A 68 14.160 1.539 -0.568 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.816 3.485 0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.840 3.152 -1.196 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.415 5.353 0.285 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.313 5.440 -1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.592 5.326 -1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.522 4.620 -2.492 1.00 0.00 H new ATOM 944 N LEU A 69 14.029 1.292 1.855 1.00 0.00 N ATOM 945 CA LEU A 69 13.745 1.029 3.262 1.00 0.00 C ATOM 946 C LEU A 69 13.811 2.315 4.079 1.00 0.00 C ATOM 947 O LEU A 69 14.500 3.266 3.707 1.00 0.00 O ATOM 948 CB LEU A 69 14.736 0.006 3.820 1.00 0.00 C ATOM 949 CG LEU A 69 14.315 -1.460 3.718 1.00 0.00 C ATOM 950 CD1 LEU A 69 15.528 -2.372 3.824 1.00 0.00 C ATOM 951 CD2 LEU A 69 13.295 -1.798 4.796 1.00 0.00 C ATOM 0 H LEU A 69 14.553 0.553 1.386 1.00 0.00 H new ATOM 0 HA LEU A 69 12.735 0.625 3.335 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.685 0.128 3.299 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.916 0.239 4.869 1.00 0.00 H new ATOM 0 HG LEU A 69 13.851 -1.618 2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 69 15.209 -3.412 3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 69 16.224 -2.147 3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 69 16.021 -2.212 4.783 1.00 0.00 H new ATOM 0 HD21 LEU A 69 13.007 -2.845 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 69 13.733 -1.623 5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 69 12.414 -1.168 4.674 1.00 0.00 H new ATOM 1041 N TRP A 76 11.710 -2.163 0.299 1.00 0.00 N ATOM 1042 CA TRP A 76 11.000 -3.268 0.935 1.00 0.00 C ATOM 1043 C TRP A 76 10.318 -4.148 -0.106 1.00 0.00 C ATOM 1044 O TRP A 76 9.509 -3.670 -0.902 1.00 0.00 O ATOM 1045 CB TRP A 76 9.965 -2.733 1.926 1.00 0.00 C ATOM 1046 CG TRP A 76 9.147 -1.603 1.379 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.523 -0.294 1.274 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.814 -1.682 0.863 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.504 0.445 0.724 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.444 -0.383 0.463 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.897 -2.723 0.699 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.198 -0.101 -0.090 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.660 -2.442 0.151 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.320 -1.139 -0.239 1.00 0.00 C ATOM 0 HA TRP A 76 11.729 -3.874 1.473 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.300 -3.545 2.219 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.476 -2.398 2.829 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.481 0.102 1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.532 1.448 0.540 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.151 -3.730 0.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 5.934 0.902 -0.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 4.943 -3.239 0.021 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.346 -0.951 -0.665 1.00 0.00 H new ATOM 1065 N ALA A 77 10.648 -5.435 -0.095 1.00 0.00 N ATOM 1066 CA ALA A 77 10.064 -6.381 -1.038 1.00 0.00 C ATOM 1067 C ALA A 77 9.211 -7.419 -0.317 1.00 0.00 C ATOM 1068 O ALA A 77 9.719 -8.216 0.472 1.00 0.00 O ATOM 1069 CB ALA A 77 11.158 -7.064 -1.845 1.00 0.00 C ATOM 0 H ALA A 77 11.316 -5.847 0.556 1.00 0.00 H new ATOM 0 HA ALA A 77 9.418 -5.826 -1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.708 -7.768 -2.545 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.724 -6.314 -2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.826 -7.600 -1.171 1.00 0.00 H new ATOM 1075 N PHE A 78 7.910 -7.402 -0.591 1.00 0.00 N ATOM 1076 CA PHE A 78 6.986 -8.341 0.034 1.00 0.00 C ATOM 1077 C PHE A 78 7.652 -9.696 0.254 1.00 0.00 C ATOM 1078 O PHE A 78 8.443 -10.152 -0.572 1.00 0.00 O ATOM 1079 CB PHE A 78 5.735 -8.509 -0.831 1.00 0.00 C ATOM 1080 CG PHE A 78 4.833 -7.308 -0.821 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.431 -6.737 0.376 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.388 -6.749 -2.008 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.600 -5.632 0.388 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.558 -5.644 -2.003 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.164 -5.084 -0.803 1.00 0.00 C ATOM 0 H PHE A 78 7.473 -6.749 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 78 6.698 -7.937 1.004 1.00 0.00 H new ATOM 0 HB2 PHE A 78 6.038 -8.717 -1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.175 -9.377 -0.482 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.771 -7.160 1.310 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.694 -7.182 -2.949 1.00 0.00 H new ATOM 0 HE1 PHE A 78 3.292 -5.198 1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.218 -5.219 -2.936 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.517 -4.220 -0.796 1.00 0.00 H new ATOM 1095 N MET A 79 7.326 -10.334 1.373 1.00 0.00 N ATOM 1096 CA MET A 79 7.892 -11.637 1.701 1.00 0.00 C ATOM 1097 C MET A 79 6.860 -12.744 1.504 1.00 0.00 C ATOM 1098 O MET A 79 5.657 -12.510 1.623 1.00 0.00 O ATOM 1099 CB MET A 79 8.398 -11.648 3.145 1.00 0.00 C ATOM 1100 CG MET A 79 9.427 -10.567 3.436 1.00 0.00 C ATOM 1101 SD MET A 79 11.046 -10.943 2.737 1.00 0.00 S ATOM 1102 CE MET A 79 11.955 -11.394 4.213 1.00 0.00 C ATOM 0 H MET A 79 6.673 -9.970 2.067 1.00 0.00 H new ATOM 0 HA MET A 79 8.729 -11.821 1.028 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.551 -11.523 3.819 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.836 -12.623 3.361 1.00 0.00 H new ATOM 0 HG2 MET A 79 9.074 -9.617 3.034 1.00 0.00 H new ATOM 0 HG3 MET A 79 9.521 -10.442 4.515 1.00 0.00 H new ATOM 0 HE1 MET A 79 12.979 -11.654 3.944 1.00 0.00 H new ATOM 0 HE2 MET A 79 11.964 -10.553 4.906 1.00 0.00 H new ATOM 0 HE3 MET A 79 11.476 -12.250 4.688 1.00 0.00 H new ATOM 1112 N GLN A 80 7.339 -13.946 1.203 1.00 0.00 N ATOM 1113 CA GLN A 80 6.456 -15.087 0.988 1.00 0.00 C ATOM 1114 C GLN A 80 5.226 -15.000 1.885 1.00 0.00 C ATOM 1115 O GLN A 80 4.107 -15.263 1.448 1.00 0.00 O ATOM 1116 CB GLN A 80 7.205 -16.395 1.254 1.00 0.00 C ATOM 1117 CG GLN A 80 8.322 -16.669 0.261 1.00 0.00 C ATOM 1118 CD GLN A 80 7.823 -16.762 -1.168 1.00 0.00 C ATOM 1119 OE1 GLN A 80 7.450 -17.836 -1.639 1.00 0.00 O ATOM 1120 NE2 GLN A 80 7.813 -15.632 -1.866 1.00 0.00 N ATOM 0 H GLN A 80 8.332 -14.156 1.102 1.00 0.00 H new ATOM 0 HA GLN A 80 6.127 -15.069 -0.051 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.624 -16.366 2.260 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.496 -17.222 1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 80 9.067 -15.877 0.331 1.00 0.00 H new ATOM 0 HG3 GLN A 80 8.821 -17.600 0.529 1.00 0.00 H new ATOM 0 HE21 GLN A 80 8.131 -14.764 -1.435 1.00 0.00 H new ATOM 0 HE22 GLN A 80 7.487 -15.632 -2.833 1.00 0.00 H new ATOM 1129 N GLY A 81 5.442 -14.630 3.144 1.00 0.00 N ATOM 1130 CA GLY A 81 4.342 -14.516 4.083 1.00 0.00 C ATOM 1131 C GLY A 81 3.269 -13.557 3.605 1.00 0.00 C ATOM 1132 O GLY A 81 2.159 -13.973 3.275 1.00 0.00 O ATOM 0 H GLY A 81 6.360 -14.407 3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.901 -15.500 4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.724 -14.178 5.046 1.00 0.00 H new ATOM 1136 N GLU A 82 3.601 -12.270 3.569 1.00 0.00 N ATOM 1137 CA GLU A 82 2.655 -11.250 3.130 1.00 0.00 C ATOM 1138 C GLU A 82 2.184 -11.523 1.704 1.00 0.00 C ATOM 1139 O GLU A 82 0.984 -11.568 1.434 1.00 0.00 O ATOM 1140 CB GLU A 82 3.294 -9.862 3.212 1.00 0.00 C ATOM 1141 CG GLU A 82 2.296 -8.748 3.482 1.00 0.00 C ATOM 1142 CD GLU A 82 2.940 -7.528 4.110 1.00 0.00 C ATOM 1143 OE1 GLU A 82 4.170 -7.364 3.962 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.216 -6.737 4.749 1.00 0.00 O ATOM 0 H GLU A 82 4.516 -11.909 3.838 1.00 0.00 H new ATOM 0 HA GLU A 82 1.790 -11.283 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.046 -9.864 4.001 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.813 -9.654 2.276 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.817 -8.460 2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.511 -9.120 4.141 1.00 0.00 H new ATOM 1151 N ILE A 83 3.138 -11.702 0.797 1.00 0.00 N ATOM 1152 CA ILE A 83 2.821 -11.970 -0.601 1.00 0.00 C ATOM 1153 C ILE A 83 1.595 -12.867 -0.724 1.00 0.00 C ATOM 1154 O ILE A 83 0.792 -12.715 -1.644 1.00 0.00 O ATOM 1155 CB ILE A 83 4.005 -12.634 -1.329 1.00 0.00 C ATOM 1156 CG1 ILE A 83 5.216 -11.699 -1.338 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.609 -13.012 -2.748 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.426 -12.286 -2.030 1.00 0.00 C ATOM 0 H ILE A 83 4.136 -11.666 1.004 1.00 0.00 H new ATOM 0 HA ILE A 83 2.612 -11.007 -1.068 1.00 0.00 H new ATOM 0 HB ILE A 83 4.277 -13.544 -0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.942 -10.767 -1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.480 -11.450 -0.310 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.456 -13.480 -3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.773 -13.711 -2.719 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.314 -12.116 -3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.246 -11.569 -1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.726 -13.203 -1.523 1.00 0.00 H new ATOM 0 HD13 ILE A 83 6.179 -12.509 -3.068 1.00 0.00 H new ATOM 1170 N ALA A 84 1.455 -13.802 0.211 1.00 0.00 N ATOM 1171 CA ALA A 84 0.324 -14.721 0.209 1.00 0.00 C ATOM 1172 C ALA A 84 -0.828 -14.175 1.046 1.00 0.00 C ATOM 1173 O ALA A 84 -1.994 -14.294 0.668 1.00 0.00 O ATOM 1174 CB ALA A 84 0.753 -16.086 0.726 1.00 0.00 C ATOM 0 H ALA A 84 2.111 -13.942 0.979 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.025 -14.826 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.102 -16.763 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.539 -16.487 0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 84 1.130 -15.988 1.744 1.00 0.00 H new ATOM 1180 N THR A 85 -0.495 -13.577 2.185 1.00 0.00 N ATOM 1181 CA THR A 85 -1.502 -13.015 3.076 1.00 0.00 C ATOM 1182 C THR A 85 -2.411 -12.042 2.335 1.00 0.00 C ATOM 1183 O THR A 85 -3.632 -12.080 2.486 1.00 0.00 O ATOM 1184 CB THR A 85 -0.853 -12.286 4.269 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.115 -13.217 5.068 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.909 -11.601 5.124 1.00 0.00 C ATOM 0 H THR A 85 0.465 -13.469 2.512 1.00 0.00 H new ATOM 0 HA THR A 85 -2.095 -13.850 3.448 1.00 0.00 H new ATOM 0 HB THR A 85 -0.176 -11.526 3.878 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.664 -13.534 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.427 -11.093 5.960 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.450 -10.873 4.520 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.607 -12.346 5.506 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.808 -11.171 1.532 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.564 -10.189 0.765 1.00 0.00 C ATOM 1196 C ILE A 86 -3.295 -10.846 -0.401 1.00 0.00 C ATOM 1197 O ILE A 86 -4.519 -10.762 -0.508 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.651 -9.074 0.222 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.870 -8.423 1.364 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.472 -8.035 -0.527 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.318 -7.611 0.898 1.00 0.00 C ATOM 0 H ILE A 86 -0.798 -11.126 1.396 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.293 -9.750 1.446 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.938 -9.515 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.541 -7.778 1.931 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.524 -9.200 2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.813 -7.254 -0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -2.986 -8.511 -1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.206 -7.595 0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.824 -7.179 1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 86 1.010 -8.256 0.357 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.023 -6.812 0.240 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.536 -11.502 -1.272 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.111 -12.177 -2.431 1.00 0.00 C ATOM 1215 C LEU A 87 -4.355 -12.967 -2.039 1.00 0.00 C ATOM 1216 O LEU A 87 -5.403 -12.851 -2.676 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.079 -13.110 -3.067 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.006 -12.439 -3.924 1.00 0.00 C ATOM 1219 CD1 LEU A 87 0.018 -13.461 -4.394 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.639 -11.731 -5.113 1.00 0.00 C ATOM 0 H LEU A 87 -1.522 -11.581 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.400 -11.417 -3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.584 -13.668 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.607 -13.836 -3.685 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.494 -11.695 -3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.774 -12.965 -5.003 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.494 -13.923 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.480 -14.228 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -0.860 -11.259 -5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.177 -12.456 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.333 -10.970 -4.756 1.00 0.00 H new