USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=21 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 21:sc= 1.15 USER MOD Set 1.2: A 35 SER OG : rot -142:sc= -0.0817 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -1.08 X(o=0.035,f=0.0092) USER MOD Set 1.4: A 61 CYS SG : rot 111:sc= -0.873 USER MOD Set 1.5: A 63 SER OG : rot -94:sc= 0.427 USER MOD Set 1.6: A 67 CYS SG : rot 106:sc= 0.489 USER MOD Set 2.1: A 18 CYS SG : rot 21:sc= 1.29 USER MOD Set 2.2: A 21 CYS SG : rot 51:sc= 0.279 USER MOD Set 2.3: A 42 CYS SG : rot -72:sc= -1.33! USER MOD Set 2.4: A 45 CYS SG : rot 171:sc= -1.72! USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -80:sc= 0.951 USER MOD Single : A 22 HIS : no HE2:sc= -5.24! C(o=-5.2!,f=-8.2!) USER MOD Single : A 32 GLN : amide:sc= -3.24! X(o=-3.2!,f=-3.1) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0253 USER MOD Single : A 40 LYS NZ :NH3+ -171:sc= 0.00566 (180deg=0.00277) USER MOD Single : A 46 SER OG : rot 90:sc= -0.692 USER MOD Single : A 49 SER OG : rot 100:sc= -0.13 USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.02) USER MOD Single : A 53 GLN : amide:sc= -3.31! C(o=-3.3!,f=-8.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot -12:sc= 0.0345 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= -1.6! K(o=-1.6!,f=-0.16) USER MOD Single : A 85 THR OG1 : rot 71:sc= 0.226 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.749 7.458 4.001 1.00 0.00 N ATOM 184 CA CYS A 17 -7.330 7.066 2.722 1.00 0.00 C ATOM 185 C CYS A 17 -6.265 6.494 1.793 1.00 0.00 C ATOM 186 O CYS A 17 -5.125 6.960 1.777 1.00 0.00 O ATOM 187 CB CYS A 17 -8.013 8.263 2.060 1.00 0.00 C ATOM 188 SG CYS A 17 -9.572 8.748 2.838 1.00 0.00 S ATOM 0 HA CYS A 17 -8.074 6.292 2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.331 9.113 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.200 8.027 1.012 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.072 9.770 2.209 1.00 0.00 H new ATOM 194 N CYS A 18 -6.642 5.481 1.020 1.00 0.00 N ATOM 195 CA CYS A 18 -5.720 4.844 0.089 1.00 0.00 C ATOM 196 C CYS A 18 -5.129 5.867 -0.877 1.00 0.00 C ATOM 197 O CYS A 18 -5.691 6.944 -1.080 1.00 0.00 O ATOM 198 CB CYS A 18 -6.434 3.740 -0.694 1.00 0.00 C ATOM 199 SG CYS A 18 -5.342 2.786 -1.798 1.00 0.00 S ATOM 0 H CYS A 18 -7.581 5.084 1.021 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.907 4.403 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.907 3.057 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.231 4.188 -1.287 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.110 2.911 -1.403 1.00 0.00 H new ATOM 204 N THR A 19 -3.990 5.522 -1.472 1.00 0.00 N ATOM 205 CA THR A 19 -3.322 6.409 -2.415 1.00 0.00 C ATOM 206 C THR A 19 -3.829 6.184 -3.835 1.00 0.00 C ATOM 207 O THR A 19 -3.964 7.129 -4.613 1.00 0.00 O ATOM 208 CB THR A 19 -1.795 6.209 -2.390 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.277 6.555 -1.100 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.120 7.057 -3.457 1.00 0.00 C ATOM 0 H THR A 19 -3.512 4.634 -1.317 1.00 0.00 H new ATOM 0 HA THR A 19 -3.552 7.429 -2.107 1.00 0.00 H new ATOM 0 HB THR A 19 -1.585 5.160 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.190 7.529 -1.033 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.042 6.899 -3.420 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.495 6.771 -4.440 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.339 8.110 -3.277 1.00 0.00 H new ATOM 218 N ILE A 20 -4.108 4.928 -4.167 1.00 0.00 N ATOM 219 CA ILE A 20 -4.602 4.580 -5.493 1.00 0.00 C ATOM 220 C ILE A 20 -6.114 4.760 -5.581 1.00 0.00 C ATOM 221 O ILE A 20 -6.629 5.316 -6.552 1.00 0.00 O ATOM 222 CB ILE A 20 -4.247 3.128 -5.863 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.729 2.961 -5.962 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.914 2.737 -7.173 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.274 1.520 -5.890 1.00 0.00 C ATOM 0 H ILE A 20 -4.000 4.134 -3.535 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.116 5.255 -6.198 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.617 2.468 -5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.384 3.396 -6.900 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.256 3.524 -5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.653 1.708 -7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.996 2.823 -7.070 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.571 3.400 -7.968 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.188 1.477 -5.966 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.588 1.086 -4.941 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.718 0.957 -6.711 1.00 0.00 H new ATOM 237 N CYS A 21 -6.821 4.287 -4.560 1.00 0.00 N ATOM 238 CA CYS A 21 -8.274 4.396 -4.520 1.00 0.00 C ATOM 239 C CYS A 21 -8.703 5.780 -4.041 1.00 0.00 C ATOM 240 O CYS A 21 -9.812 6.232 -4.326 1.00 0.00 O ATOM 241 CB CYS A 21 -8.862 3.322 -3.604 1.00 0.00 C ATOM 242 SG CYS A 21 -8.298 1.631 -3.982 1.00 0.00 S ATOM 0 H CYS A 21 -6.411 3.824 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.652 4.248 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.602 3.558 -2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.949 3.355 -3.675 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.000 1.610 -4.043 1.00 0.00 H new ATOM 247 N HIS A 22 -7.816 6.448 -3.310 1.00 0.00 N ATOM 248 CA HIS A 22 -8.101 7.781 -2.791 1.00 0.00 C ATOM 249 C HIS A 22 -9.465 7.817 -2.108 1.00 0.00 C ATOM 250 O HIS A 22 -10.252 8.739 -2.323 1.00 0.00 O ATOM 251 CB HIS A 22 -8.056 8.812 -3.920 1.00 0.00 C ATOM 252 CG HIS A 22 -9.122 8.616 -4.953 1.00 0.00 C ATOM 253 ND1 HIS A 22 -10.419 9.055 -4.788 1.00 0.00 N ATOM 254 CD2 HIS A 22 -9.078 8.027 -6.171 1.00 0.00 C ATOM 255 CE1 HIS A 22 -11.127 8.742 -5.859 1.00 0.00 C ATOM 256 NE2 HIS A 22 -10.336 8.118 -6.713 1.00 0.00 N ATOM 0 H HIS A 22 -6.894 6.088 -3.064 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.337 8.028 -2.053 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.154 9.810 -3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.080 8.767 -4.404 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -10.776 9.545 -3.968 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.214 7.570 -6.631 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.174 8.959 -6.010 1.00 0.00 H new ATOM 380 N PHE A 30 -4.413 -2.289 5.672 1.00 0.00 N ATOM 381 CA PHE A 30 -3.896 -1.871 4.375 1.00 0.00 C ATOM 382 C PHE A 30 -2.371 -1.799 4.395 1.00 0.00 C ATOM 383 O PHE A 30 -1.758 -1.693 5.457 1.00 0.00 O ATOM 384 CB PHE A 30 -4.477 -0.511 3.984 1.00 0.00 C ATOM 385 CG PHE A 30 -3.795 0.647 4.655 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.547 1.075 4.230 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.401 1.308 5.712 1.00 0.00 C ATOM 388 CE1 PHE A 30 -1.917 2.140 4.845 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.776 2.374 6.330 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.532 2.790 5.897 1.00 0.00 C ATOM 0 HA PHE A 30 -4.198 -2.613 3.636 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.402 -0.390 2.903 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.538 -0.492 4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.061 0.570 3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.373 0.986 6.056 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.945 2.464 4.503 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.260 2.882 7.151 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.041 3.622 6.380 1.00 0.00 H new ATOM 400 N VAL A 31 -1.767 -1.858 3.213 1.00 0.00 N ATOM 401 CA VAL A 31 -0.315 -1.799 3.093 1.00 0.00 C ATOM 402 C VAL A 31 0.182 -0.359 3.137 1.00 0.00 C ATOM 403 O VAL A 31 -0.084 0.427 2.229 1.00 0.00 O ATOM 404 CB VAL A 31 0.168 -2.457 1.787 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.688 -2.480 1.730 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.399 -3.863 1.657 1.00 0.00 C ATOM 0 H VAL A 31 -2.260 -1.947 2.325 1.00 0.00 H new ATOM 0 HA VAL A 31 0.095 -2.348 3.941 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.194 -1.864 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.010 -2.949 0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.069 -1.460 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.075 -3.048 2.576 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.047 -4.313 0.728 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.068 -4.468 2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.488 -3.817 1.648 1.00 0.00 H new ATOM 416 N GLN A 32 0.906 -0.021 4.200 1.00 0.00 N ATOM 417 CA GLN A 32 1.440 1.326 4.362 1.00 0.00 C ATOM 418 C GLN A 32 2.956 1.334 4.195 1.00 0.00 C ATOM 419 O GLN A 32 3.673 0.621 4.897 1.00 0.00 O ATOM 420 CB GLN A 32 1.064 1.884 5.736 1.00 0.00 C ATOM 421 CG GLN A 32 1.014 3.403 5.782 1.00 0.00 C ATOM 422 CD GLN A 32 2.392 4.030 5.865 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.224 3.623 6.677 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.641 5.027 5.024 1.00 0.00 N ATOM 0 H GLN A 32 1.136 -0.661 4.961 1.00 0.00 H new ATOM 0 HA GLN A 32 1.004 1.958 3.589 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.091 1.488 6.026 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.785 1.530 6.473 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.504 3.773 4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.423 3.717 6.643 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.922 5.332 4.368 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.551 5.488 5.034 1.00 0.00 H new ATOM 433 N CYS A 33 3.438 2.145 3.259 1.00 0.00 N ATOM 434 CA CYS A 33 4.869 2.247 2.998 1.00 0.00 C ATOM 435 C CYS A 33 5.645 2.466 4.294 1.00 0.00 C ATOM 436 O CYS A 33 5.351 3.369 5.077 1.00 0.00 O ATOM 437 CB CYS A 33 5.151 3.391 2.022 1.00 0.00 C ATOM 438 SG CYS A 33 6.544 3.078 0.892 1.00 0.00 S ATOM 0 H CYS A 33 2.858 2.741 2.668 1.00 0.00 H new ATOM 0 HA CYS A 33 5.199 1.309 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.254 3.580 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.356 4.298 2.591 1.00 0.00 H new ATOM 0 HG CYS A 33 6.759 1.798 0.812 1.00 0.00 H new ATOM 443 N PRO A 34 6.659 1.620 4.526 1.00 0.00 N ATOM 444 CA PRO A 34 7.499 1.701 5.726 1.00 0.00 C ATOM 445 C PRO A 34 8.397 2.933 5.722 1.00 0.00 C ATOM 446 O PRO A 34 9.191 3.137 6.640 1.00 0.00 O ATOM 447 CB PRO A 34 8.340 0.425 5.656 1.00 0.00 C ATOM 448 CG PRO A 34 8.384 0.078 4.208 1.00 0.00 C ATOM 449 CD PRO A 34 7.066 0.519 3.636 1.00 0.00 C ATOM 0 HA PRO A 34 6.905 1.786 6.636 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.341 0.589 6.054 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.891 -0.377 6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.213 0.582 3.711 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.532 -0.993 4.068 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.168 0.854 2.604 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.336 -0.290 3.638 1.00 0.00 H new ATOM 457 N SER A 35 8.267 3.752 4.683 1.00 0.00 N ATOM 458 CA SER A 35 9.070 4.962 4.558 1.00 0.00 C ATOM 459 C SER A 35 8.199 6.155 4.177 1.00 0.00 C ATOM 460 O SER A 35 8.386 7.262 4.682 1.00 0.00 O ATOM 461 CB SER A 35 10.170 4.765 3.514 1.00 0.00 C ATOM 462 OG SER A 35 9.621 4.424 2.253 1.00 0.00 O ATOM 0 H SER A 35 7.613 3.599 3.916 1.00 0.00 H new ATOM 0 HA SER A 35 9.530 5.164 5.525 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.757 5.679 3.423 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.851 3.980 3.842 1.00 0.00 H new ATOM 0 HG SER A 35 10.196 3.764 1.813 1.00 0.00 H new ATOM 468 N VAL A 36 7.246 5.922 3.280 1.00 0.00 N ATOM 469 CA VAL A 36 6.344 6.975 2.830 1.00 0.00 C ATOM 470 C VAL A 36 5.007 6.903 3.559 1.00 0.00 C ATOM 471 O VAL A 36 4.278 5.914 3.474 1.00 0.00 O ATOM 472 CB VAL A 36 6.094 6.890 1.313 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.161 8.003 0.862 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.411 6.947 0.553 1.00 0.00 C ATOM 0 H VAL A 36 7.079 5.012 2.850 1.00 0.00 H new ATOM 0 HA VAL A 36 6.828 7.925 3.058 1.00 0.00 H new ATOM 0 HB VAL A 36 5.615 5.936 1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.996 7.926 -0.213 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.208 7.912 1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.609 8.969 1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.216 6.886 -0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.920 7.885 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.042 6.111 0.855 1.00 0.00 H new ATOM 484 N PRO A 37 4.675 7.975 4.294 1.00 0.00 N ATOM 485 CA PRO A 37 3.423 8.058 5.052 1.00 0.00 C ATOM 486 C PRO A 37 2.203 8.180 4.145 1.00 0.00 C ATOM 487 O PRO A 37 1.189 7.517 4.361 1.00 0.00 O ATOM 488 CB PRO A 37 3.597 9.329 5.887 1.00 0.00 C ATOM 489 CG PRO A 37 4.566 10.158 5.116 1.00 0.00 C ATOM 490 CD PRO A 37 5.496 9.189 4.441 1.00 0.00 C ATOM 0 HA PRO A 37 3.247 7.162 5.647 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.648 9.849 6.019 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.976 9.100 6.883 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.051 10.779 4.383 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.115 10.831 5.775 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.836 9.564 3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.386 9.002 5.041 1.00 0.00 H new ATOM 498 N SER A 38 2.310 9.030 3.129 1.00 0.00 N ATOM 499 CA SER A 38 1.213 9.240 2.190 1.00 0.00 C ATOM 500 C SER A 38 0.861 7.944 1.467 1.00 0.00 C ATOM 501 O SER A 38 -0.312 7.650 1.232 1.00 0.00 O ATOM 502 CB SER A 38 1.585 10.320 1.173 1.00 0.00 C ATOM 503 OG SER A 38 2.515 9.827 0.223 1.00 0.00 O ATOM 0 H SER A 38 3.144 9.584 2.935 1.00 0.00 H new ATOM 0 HA SER A 38 0.341 9.568 2.755 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.687 10.667 0.662 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.010 11.180 1.690 1.00 0.00 H new ATOM 0 HG SER A 38 2.736 10.536 -0.417 1.00 0.00 H new ATOM 509 N HIS A 39 1.884 7.172 1.117 1.00 0.00 N ATOM 510 CA HIS A 39 1.684 5.905 0.421 1.00 0.00 C ATOM 511 C HIS A 39 0.814 4.963 1.247 1.00 0.00 C ATOM 512 O HIS A 39 1.258 4.416 2.257 1.00 0.00 O ATOM 513 CB HIS A 39 3.030 5.245 0.122 1.00 0.00 C ATOM 514 CG HIS A 39 3.675 5.742 -1.135 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.964 5.415 -1.500 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.201 6.546 -2.115 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.255 5.997 -2.649 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.202 6.689 -3.044 1.00 0.00 N ATOM 0 H HIS A 39 2.860 7.401 1.304 1.00 0.00 H new ATOM 0 HA HIS A 39 1.173 6.112 -0.519 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.705 5.419 0.960 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.888 4.167 0.046 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.594 4.817 -0.966 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.218 6.992 -2.158 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.195 5.920 -3.176 1.00 0.00 H new ATOM 526 N LYS A 40 -0.428 4.779 0.813 1.00 0.00 N ATOM 527 CA LYS A 40 -1.362 3.903 1.511 1.00 0.00 C ATOM 528 C LYS A 40 -2.073 2.975 0.531 1.00 0.00 C ATOM 529 O LYS A 40 -3.165 3.281 0.052 1.00 0.00 O ATOM 530 CB LYS A 40 -2.390 4.731 2.283 1.00 0.00 C ATOM 531 CG LYS A 40 -1.881 5.240 3.621 1.00 0.00 C ATOM 532 CD LYS A 40 -2.842 6.241 4.239 1.00 0.00 C ATOM 533 CE LYS A 40 -2.561 7.656 3.755 1.00 0.00 C ATOM 534 NZ LYS A 40 -3.437 8.656 4.425 1.00 0.00 N ATOM 0 H LYS A 40 -0.812 5.225 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.794 3.294 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.692 5.581 1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.281 4.125 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.742 4.400 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.905 5.707 3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.866 5.966 3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.759 6.204 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.517 7.904 3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.710 7.707 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.324 9.581 3.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.429 8.352 4.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.171 8.735 5.427 1.00 0.00 H new ATOM 548 N PHE A 41 -1.448 1.839 0.239 1.00 0.00 N ATOM 549 CA PHE A 41 -2.022 0.866 -0.683 1.00 0.00 C ATOM 550 C PHE A 41 -2.707 -0.266 0.077 1.00 0.00 C ATOM 551 O PHE A 41 -2.119 -0.872 0.974 1.00 0.00 O ATOM 552 CB PHE A 41 -0.936 0.296 -1.598 1.00 0.00 C ATOM 553 CG PHE A 41 0.165 1.272 -1.901 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.042 2.172 -2.947 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.323 1.289 -1.140 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.054 3.071 -3.228 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.338 2.185 -1.416 1.00 0.00 C ATOM 558 CZ PHE A 41 2.203 3.078 -2.461 1.00 0.00 C ATOM 0 H PHE A 41 -0.544 1.570 0.628 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.769 1.376 -1.291 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.507 -0.590 -1.131 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.393 -0.026 -2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.854 2.171 -3.550 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.433 0.593 -0.321 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.946 3.767 -4.047 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.236 2.187 -0.815 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.994 3.780 -2.678 1.00 0.00 H new ATOM 568 N CYS A 42 -3.954 -0.545 -0.287 1.00 0.00 N ATOM 569 CA CYS A 42 -4.721 -1.603 0.360 1.00 0.00 C ATOM 570 C CYS A 42 -4.428 -2.957 -0.279 1.00 0.00 C ATOM 571 O CYS A 42 -3.586 -3.065 -1.171 1.00 0.00 O ATOM 572 CB CYS A 42 -6.219 -1.300 0.275 1.00 0.00 C ATOM 573 SG CYS A 42 -6.777 -0.767 -1.375 1.00 0.00 S ATOM 0 H CYS A 42 -4.455 -0.053 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.424 -1.644 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.776 -2.191 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.463 -0.522 0.998 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.340 0.434 -1.614 1.00 0.00 H new ATOM 578 N PHE A 43 -5.128 -3.988 0.183 1.00 0.00 N ATOM 579 CA PHE A 43 -4.943 -5.335 -0.342 1.00 0.00 C ATOM 580 C PHE A 43 -5.165 -5.366 -1.852 1.00 0.00 C ATOM 581 O PHE A 43 -4.317 -5.819 -2.620 1.00 0.00 O ATOM 582 CB PHE A 43 -5.901 -6.310 0.345 1.00 0.00 C ATOM 583 CG PHE A 43 -5.343 -6.912 1.604 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.497 -6.180 2.421 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.666 -8.208 1.969 1.00 0.00 C ATOM 586 CE1 PHE A 43 -3.981 -6.732 3.578 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.155 -8.765 3.126 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.312 -8.025 3.932 1.00 0.00 C ATOM 0 H PHE A 43 -5.829 -3.916 0.920 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.917 -5.639 -0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.829 -5.789 0.581 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.153 -7.111 -0.351 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.238 -5.167 2.151 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.325 -8.790 1.342 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.319 -6.153 4.205 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.414 -9.777 3.399 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.912 -8.457 4.838 1.00 0.00 H new ATOM 598 N PRO A 44 -6.334 -4.872 -2.287 1.00 0.00 N ATOM 599 CA PRO A 44 -6.696 -4.832 -3.707 1.00 0.00 C ATOM 600 C PRO A 44 -5.865 -3.819 -4.488 1.00 0.00 C ATOM 601 O PRO A 44 -6.259 -3.379 -5.569 1.00 0.00 O ATOM 602 CB PRO A 44 -8.168 -4.413 -3.686 1.00 0.00 C ATOM 603 CG PRO A 44 -8.332 -3.669 -2.406 1.00 0.00 C ATOM 604 CD PRO A 44 -7.392 -4.316 -1.427 1.00 0.00 C ATOM 0 HA PRO A 44 -6.518 -5.787 -4.201 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.413 -3.785 -4.543 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.827 -5.280 -3.727 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.095 -2.613 -2.535 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.362 -3.723 -2.052 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.993 -3.593 -0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.889 -5.094 -0.847 1.00 0.00 H new ATOM 612 N CYS A 45 -4.714 -3.452 -3.935 1.00 0.00 N ATOM 613 CA CYS A 45 -3.827 -2.491 -4.579 1.00 0.00 C ATOM 614 C CYS A 45 -2.402 -3.030 -4.652 1.00 0.00 C ATOM 615 O CYS A 45 -1.700 -2.829 -5.643 1.00 0.00 O ATOM 616 CB CYS A 45 -3.844 -1.162 -3.821 1.00 0.00 C ATOM 617 SG CYS A 45 -5.062 0.037 -4.451 1.00 0.00 S ATOM 0 H CYS A 45 -4.373 -3.806 -3.041 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.186 -2.326 -5.595 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.054 -1.358 -2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.851 -0.715 -3.870 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.144 1.043 -3.632 1.00 0.00 H new ATOM 622 N SER A 46 -1.980 -3.716 -3.594 1.00 0.00 N ATOM 623 CA SER A 46 -0.637 -4.281 -3.535 1.00 0.00 C ATOM 624 C SER A 46 -0.523 -5.507 -4.436 1.00 0.00 C ATOM 625 O SER A 46 0.443 -5.653 -5.185 1.00 0.00 O ATOM 626 CB SER A 46 -0.281 -4.657 -2.096 1.00 0.00 C ATOM 627 OG SER A 46 0.339 -3.575 -1.424 1.00 0.00 O ATOM 0 H SER A 46 -2.549 -3.894 -2.766 1.00 0.00 H new ATOM 0 HA SER A 46 0.064 -3.525 -3.889 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.183 -4.953 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.386 -5.519 -2.097 1.00 0.00 H new ATOM 0 HG SER A 46 -0.345 -3.026 -0.987 1.00 0.00 H new ATOM 633 N ARG A 47 -1.518 -6.385 -4.358 1.00 0.00 N ATOM 634 CA ARG A 47 -1.531 -7.599 -5.165 1.00 0.00 C ATOM 635 C ARG A 47 -1.225 -7.284 -6.626 1.00 0.00 C ATOM 636 O ARG A 47 -0.268 -7.805 -7.196 1.00 0.00 O ATOM 637 CB ARG A 47 -2.888 -8.296 -5.055 1.00 0.00 C ATOM 638 CG ARG A 47 -3.305 -8.595 -3.624 1.00 0.00 C ATOM 639 CD ARG A 47 -4.811 -8.770 -3.508 1.00 0.00 C ATOM 640 NE ARG A 47 -5.324 -9.746 -4.465 1.00 0.00 N ATOM 641 CZ ARG A 47 -5.806 -9.421 -5.660 1.00 0.00 C ATOM 642 NH1 ARG A 47 -5.838 -8.151 -6.042 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.255 -10.366 -6.476 1.00 0.00 N ATOM 0 H ARG A 47 -2.325 -6.278 -3.744 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.757 -8.266 -4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.648 -7.670 -5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.854 -9.229 -5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.805 -9.500 -3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.981 -7.784 -2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.062 -9.088 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.301 -7.810 -3.671 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.312 -10.731 -4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.492 -7.422 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.208 -7.904 -6.960 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.231 -11.344 -6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.625 -10.115 -7.393 1.00 0.00 H new ATOM 657 N GLU A 48 -2.047 -6.428 -7.226 1.00 0.00 N ATOM 658 CA GLU A 48 -1.865 -6.045 -8.621 1.00 0.00 C ATOM 659 C GLU A 48 -0.394 -5.776 -8.924 1.00 0.00 C ATOM 660 O GLU A 48 0.081 -6.035 -10.030 1.00 0.00 O ATOM 661 CB GLU A 48 -2.699 -4.804 -8.946 1.00 0.00 C ATOM 662 CG GLU A 48 -4.180 -5.096 -9.124 1.00 0.00 C ATOM 663 CD GLU A 48 -4.924 -3.954 -9.789 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.611 -3.644 -10.958 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.817 -3.370 -9.141 1.00 0.00 O ATOM 0 H GLU A 48 -2.845 -5.987 -6.768 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.201 -6.873 -9.245 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.575 -4.073 -8.147 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.315 -4.347 -9.858 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.299 -5.999 -9.722 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.626 -5.297 -8.150 1.00 0.00 H new ATOM 672 N SER A 49 0.322 -5.254 -7.933 1.00 0.00 N ATOM 673 CA SER A 49 1.738 -4.945 -8.094 1.00 0.00 C ATOM 674 C SER A 49 2.594 -6.189 -7.875 1.00 0.00 C ATOM 675 O SER A 49 3.670 -6.325 -8.459 1.00 0.00 O ATOM 676 CB SER A 49 2.156 -3.846 -7.115 1.00 0.00 C ATOM 677 OG SER A 49 1.542 -2.611 -7.441 1.00 0.00 O ATOM 0 H SER A 49 -0.055 -5.036 -7.011 1.00 0.00 H new ATOM 0 HA SER A 49 1.894 -4.593 -9.114 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.882 -4.135 -6.100 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.240 -3.732 -7.132 1.00 0.00 H new ATOM 0 HG SER A 49 0.768 -2.466 -6.857 1.00 0.00 H new ATOM 683 N ILE A 50 2.108 -7.093 -7.032 1.00 0.00 N ATOM 684 CA ILE A 50 2.827 -8.326 -6.737 1.00 0.00 C ATOM 685 C ILE A 50 2.869 -9.242 -7.955 1.00 0.00 C ATOM 686 O ILE A 50 3.867 -9.920 -8.202 1.00 0.00 O ATOM 687 CB ILE A 50 2.185 -9.084 -5.560 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.207 -8.221 -4.296 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.908 -10.401 -5.321 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.442 -8.824 -3.139 1.00 0.00 C ATOM 0 H ILE A 50 1.219 -6.995 -6.541 1.00 0.00 H new ATOM 0 HA ILE A 50 3.843 -8.042 -6.464 1.00 0.00 H new ATOM 0 HB ILE A 50 1.147 -9.302 -5.810 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.242 -8.061 -3.993 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.788 -7.242 -4.527 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.443 -10.925 -4.486 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.845 -11.018 -6.217 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.955 -10.204 -5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.501 -8.159 -2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.398 -8.958 -3.423 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.875 -9.790 -2.881 1.00 0.00 H new ATOM 702 N LYS A 51 1.779 -9.258 -8.715 1.00 0.00 N ATOM 703 CA LYS A 51 1.690 -10.088 -9.910 1.00 0.00 C ATOM 704 C LYS A 51 2.393 -9.422 -11.088 1.00 0.00 C ATOM 705 O LYS A 51 3.112 -10.075 -11.844 1.00 0.00 O ATOM 706 CB LYS A 51 0.225 -10.357 -10.262 1.00 0.00 C ATOM 707 CG LYS A 51 -0.582 -10.928 -9.109 1.00 0.00 C ATOM 708 CD LYS A 51 -1.722 -11.802 -9.605 1.00 0.00 C ATOM 709 CE LYS A 51 -2.979 -10.986 -9.862 1.00 0.00 C ATOM 710 NZ LYS A 51 -2.999 -10.415 -11.237 1.00 0.00 N ATOM 0 H LYS A 51 0.944 -8.704 -8.524 1.00 0.00 H new ATOM 0 HA LYS A 51 2.187 -11.036 -9.702 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.237 -9.427 -10.593 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.183 -11.050 -11.102 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.071 -11.513 -8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.983 -10.113 -8.506 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.421 -12.308 -10.523 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.934 -12.577 -8.869 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.857 -11.616 -9.718 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.043 -10.179 -9.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.921 -9.967 -11.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.245 -9.704 -11.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.845 -11.174 -11.931 1.00 0.00 H new ATOM 724 N ALA A 52 2.181 -8.119 -11.238 1.00 0.00 N ATOM 725 CA ALA A 52 2.798 -7.364 -12.322 1.00 0.00 C ATOM 726 C ALA A 52 4.319 -7.397 -12.219 1.00 0.00 C ATOM 727 O ALA A 52 5.010 -7.684 -13.195 1.00 0.00 O ATOM 728 CB ALA A 52 2.297 -5.928 -12.317 1.00 0.00 C ATOM 0 H ALA A 52 1.587 -7.564 -10.622 1.00 0.00 H new ATOM 0 HA ALA A 52 2.515 -7.832 -13.265 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.766 -5.376 -13.132 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.215 -5.920 -12.449 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.550 -5.458 -11.367 1.00 0.00 H new ATOM 734 N GLN A 53 4.832 -7.100 -11.029 1.00 0.00 N ATOM 735 CA GLN A 53 6.272 -7.094 -10.800 1.00 0.00 C ATOM 736 C GLN A 53 6.821 -8.516 -10.746 1.00 0.00 C ATOM 737 O GLN A 53 7.666 -8.897 -11.555 1.00 0.00 O ATOM 738 CB GLN A 53 6.599 -6.360 -9.498 1.00 0.00 C ATOM 739 CG GLN A 53 6.588 -4.846 -9.635 1.00 0.00 C ATOM 740 CD GLN A 53 6.688 -4.138 -8.298 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.748 -3.633 -7.927 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.581 -4.098 -7.565 1.00 0.00 N ATOM 0 H GLN A 53 4.273 -6.861 -10.210 1.00 0.00 H new ATOM 0 HA GLN A 53 6.744 -6.573 -11.633 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.878 -6.653 -8.734 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.581 -6.678 -9.148 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.419 -4.536 -10.269 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.671 -4.537 -10.138 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.724 -4.530 -7.911 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.588 -3.636 -6.656 1.00 0.00 H new ATOM 751 N GLY A 54 6.333 -9.298 -9.787 1.00 0.00 N ATOM 752 CA GLY A 54 6.787 -10.669 -9.646 1.00 0.00 C ATOM 753 C GLY A 54 6.358 -11.289 -8.331 1.00 0.00 C ATOM 754 O GLY A 54 6.915 -10.978 -7.279 1.00 0.00 O ATOM 0 H GLY A 54 5.632 -9.006 -9.106 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.395 -11.265 -10.470 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.874 -10.698 -9.720 1.00 0.00 H new ATOM 758 N ALA A 55 5.363 -12.169 -8.390 1.00 0.00 N ATOM 759 CA ALA A 55 4.860 -12.834 -7.195 1.00 0.00 C ATOM 760 C ALA A 55 5.921 -13.743 -6.585 1.00 0.00 C ATOM 761 O ALA A 55 6.071 -13.808 -5.364 1.00 0.00 O ATOM 762 CB ALA A 55 3.605 -13.630 -7.523 1.00 0.00 C ATOM 0 H ALA A 55 4.890 -12.437 -9.253 1.00 0.00 H new ATOM 0 HA ALA A 55 4.610 -12.068 -6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.240 -14.122 -6.621 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.837 -12.958 -7.906 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.838 -14.382 -8.277 1.00 0.00 H new ATOM 768 N THR A 56 6.656 -14.446 -7.442 1.00 0.00 N ATOM 769 CA THR A 56 7.702 -15.353 -6.987 1.00 0.00 C ATOM 770 C THR A 56 8.972 -14.591 -6.626 1.00 0.00 C ATOM 771 O THR A 56 9.679 -14.954 -5.687 1.00 0.00 O ATOM 772 CB THR A 56 8.037 -16.407 -8.060 1.00 0.00 C ATOM 773 OG1 THR A 56 9.067 -17.280 -7.584 1.00 0.00 O ATOM 774 CG2 THR A 56 8.486 -15.741 -9.351 1.00 0.00 C ATOM 0 H THR A 56 6.546 -14.404 -8.455 1.00 0.00 H new ATOM 0 HA THR A 56 7.319 -15.857 -6.099 1.00 0.00 H new ATOM 0 HB THR A 56 7.136 -16.986 -8.263 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.273 -17.948 -8.271 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.717 -16.505 -10.093 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.688 -15.100 -9.726 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.375 -15.140 -9.160 1.00 0.00 H new ATOM 782 N GLY A 57 9.255 -13.531 -7.377 1.00 0.00 N ATOM 783 CA GLY A 57 10.440 -12.734 -7.119 1.00 0.00 C ATOM 784 C GLY A 57 10.183 -11.618 -6.127 1.00 0.00 C ATOM 785 O GLY A 57 9.345 -11.752 -5.236 1.00 0.00 O ATOM 0 H GLY A 57 8.685 -13.210 -8.159 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.232 -13.379 -6.738 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.799 -12.308 -8.056 1.00 0.00 H new ATOM 789 N GLU A 58 10.907 -10.514 -6.280 1.00 0.00 N ATOM 790 CA GLU A 58 10.754 -9.371 -5.388 1.00 0.00 C ATOM 791 C GLU A 58 9.698 -8.405 -5.917 1.00 0.00 C ATOM 792 O GLU A 58 9.467 -8.320 -7.123 1.00 0.00 O ATOM 793 CB GLU A 58 12.090 -8.642 -5.222 1.00 0.00 C ATOM 794 CG GLU A 58 12.656 -8.106 -6.526 1.00 0.00 C ATOM 795 CD GLU A 58 14.142 -7.814 -6.440 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.556 -7.129 -5.481 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.890 -8.270 -7.330 1.00 0.00 O ATOM 0 H GLU A 58 11.605 -10.387 -7.013 1.00 0.00 H new ATOM 0 HA GLU A 58 10.428 -9.743 -4.417 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.959 -7.814 -4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.813 -9.324 -4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.477 -8.830 -7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.126 -7.194 -6.801 1.00 0.00 H new ATOM 804 N VAL A 59 9.059 -7.678 -5.005 1.00 0.00 N ATOM 805 CA VAL A 59 8.028 -6.718 -5.379 1.00 0.00 C ATOM 806 C VAL A 59 8.263 -5.370 -4.707 1.00 0.00 C ATOM 807 O VAL A 59 8.102 -5.233 -3.493 1.00 0.00 O ATOM 808 CB VAL A 59 6.623 -7.228 -5.004 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.565 -6.203 -5.381 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.346 -8.564 -5.675 1.00 0.00 C ATOM 0 H VAL A 59 9.238 -7.736 -4.002 1.00 0.00 H new ATOM 0 HA VAL A 59 8.086 -6.597 -6.461 1.00 0.00 H new ATOM 0 HB VAL A 59 6.584 -7.374 -3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.579 -6.580 -5.109 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.756 -5.271 -4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.600 -6.022 -6.455 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.350 -8.910 -5.400 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.403 -8.446 -6.757 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.086 -9.295 -5.350 1.00 0.00 H new ATOM 820 N TYR A 60 8.643 -4.376 -5.502 1.00 0.00 N ATOM 821 CA TYR A 60 8.903 -3.038 -4.984 1.00 0.00 C ATOM 822 C TYR A 60 7.598 -2.285 -4.743 1.00 0.00 C ATOM 823 O TYR A 60 6.518 -2.763 -5.090 1.00 0.00 O ATOM 824 CB TYR A 60 9.784 -2.254 -5.958 1.00 0.00 C ATOM 825 CG TYR A 60 11.223 -2.718 -5.979 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.537 -4.070 -6.038 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.269 -1.804 -5.940 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.850 -4.499 -6.057 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.585 -2.223 -5.960 1.00 0.00 C ATOM 830 CZ TYR A 60 13.871 -3.571 -6.019 1.00 0.00 C ATOM 831 OH TYR A 60 15.180 -3.993 -6.038 1.00 0.00 O ATOM 0 H TYR A 60 8.778 -4.472 -6.508 1.00 0.00 H new ATOM 0 HA TYR A 60 9.425 -3.139 -4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.368 -2.341 -6.962 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.755 -1.198 -5.691 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.740 -4.799 -6.070 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.049 -0.748 -5.893 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.076 -5.554 -6.101 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.386 -1.499 -5.930 1.00 0.00 H new ATOM 0 HH TYR A 60 15.214 -4.960 -5.881 1.00 0.00 H new ATOM 841 N CYS A 61 7.707 -1.104 -4.145 1.00 0.00 N ATOM 842 CA CYS A 61 6.538 -0.282 -3.856 1.00 0.00 C ATOM 843 C CYS A 61 5.514 -0.376 -4.984 1.00 0.00 C ATOM 844 O CYS A 61 5.848 -0.297 -6.166 1.00 0.00 O ATOM 845 CB CYS A 61 6.952 1.176 -3.647 1.00 0.00 C ATOM 846 SG CYS A 61 5.715 2.182 -2.766 1.00 0.00 S ATOM 0 H CYS A 61 8.594 -0.694 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 61 6.079 -0.656 -2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.888 1.200 -3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.148 1.630 -4.619 1.00 0.00 H new ATOM 0 HG CYS A 61 6.169 2.494 -1.588 1.00 0.00 H new ATOM 851 N PRO A 62 4.237 -0.547 -4.612 1.00 0.00 N ATOM 852 CA PRO A 62 3.139 -0.654 -5.577 1.00 0.00 C ATOM 853 C PRO A 62 2.858 0.667 -6.284 1.00 0.00 C ATOM 854 O PRO A 62 1.909 0.777 -7.061 1.00 0.00 O ATOM 855 CB PRO A 62 1.945 -1.062 -4.711 1.00 0.00 C ATOM 856 CG PRO A 62 2.272 -0.554 -3.350 1.00 0.00 C ATOM 857 CD PRO A 62 3.767 -0.650 -3.220 1.00 0.00 C ATOM 0 HA PRO A 62 3.365 -1.361 -6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.018 -0.626 -5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.810 -2.144 -4.708 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.935 0.475 -3.226 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.775 -1.147 -2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.169 0.151 -2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.071 -1.591 -2.762 1.00 0.00 H new ATOM 865 N SER A 63 3.688 1.668 -6.010 1.00 0.00 N ATOM 866 CA SER A 63 3.526 2.984 -6.617 1.00 0.00 C ATOM 867 C SER A 63 4.470 3.154 -7.804 1.00 0.00 C ATOM 868 O SER A 63 4.183 3.902 -8.737 1.00 0.00 O ATOM 869 CB SER A 63 3.786 4.082 -5.584 1.00 0.00 C ATOM 870 OG SER A 63 5.175 4.291 -5.399 1.00 0.00 O ATOM 0 H SER A 63 4.480 1.593 -5.371 1.00 0.00 H new ATOM 0 HA SER A 63 2.500 3.068 -6.975 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.316 5.010 -5.909 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.327 3.808 -4.634 1.00 0.00 H new ATOM 0 HG SER A 63 5.489 3.752 -4.644 1.00 0.00 H new ATOM 876 N GLY A 64 5.599 2.452 -7.760 1.00 0.00 N ATOM 877 CA GLY A 64 6.568 2.539 -8.837 1.00 0.00 C ATOM 878 C GLY A 64 7.659 3.553 -8.554 1.00 0.00 C ATOM 879 O GLY A 64 8.191 4.173 -9.474 1.00 0.00 O ATOM 0 H GLY A 64 5.859 1.825 -6.998 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.019 1.559 -8.996 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.057 2.808 -9.761 1.00 0.00 H new ATOM 883 N GLU A 65 7.991 3.723 -7.278 1.00 0.00 N ATOM 884 CA GLU A 65 9.024 4.671 -6.878 1.00 0.00 C ATOM 885 C GLU A 65 10.210 3.949 -6.246 1.00 0.00 C ATOM 886 O GLU A 65 11.298 4.511 -6.118 1.00 0.00 O ATOM 887 CB GLU A 65 8.454 5.695 -5.895 1.00 0.00 C ATOM 888 CG GLU A 65 7.332 6.539 -6.477 1.00 0.00 C ATOM 889 CD GLU A 65 7.811 7.467 -7.577 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.758 8.243 -7.329 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.238 7.417 -8.686 1.00 0.00 O ATOM 0 H GLU A 65 7.560 3.217 -6.504 1.00 0.00 H new ATOM 0 HA GLU A 65 9.371 5.190 -7.772 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.084 5.172 -5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.257 6.353 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.556 5.883 -6.872 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.876 7.129 -5.682 1.00 0.00 H new ATOM 898 N LYS A 66 9.993 2.699 -5.852 1.00 0.00 N ATOM 899 CA LYS A 66 11.042 1.897 -5.233 1.00 0.00 C ATOM 900 C LYS A 66 11.488 2.512 -3.910 1.00 0.00 C ATOM 901 O LYS A 66 12.681 2.699 -3.671 1.00 0.00 O ATOM 902 CB LYS A 66 12.240 1.771 -6.178 1.00 0.00 C ATOM 903 CG LYS A 66 11.864 1.319 -7.579 1.00 0.00 C ATOM 904 CD LYS A 66 13.015 1.508 -8.553 1.00 0.00 C ATOM 905 CE LYS A 66 14.024 0.374 -8.449 1.00 0.00 C ATOM 906 NZ LYS A 66 13.681 -0.758 -9.354 1.00 0.00 N ATOM 0 H LYS A 66 9.099 2.219 -5.950 1.00 0.00 H new ATOM 0 HA LYS A 66 10.637 0.905 -5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.747 2.734 -6.240 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.953 1.063 -5.756 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.573 0.269 -7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.998 1.883 -7.924 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.627 1.560 -9.570 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.511 2.458 -8.352 1.00 0.00 H new ATOM 0 HE2 LYS A 66 15.018 0.748 -8.696 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.064 0.017 -7.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 14.392 -1.510 -9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 12.744 -1.132 -9.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 13.667 -0.423 -10.339 1.00 0.00 H new ATOM 920 N CYS A 67 10.521 2.823 -3.052 1.00 0.00 N ATOM 921 CA CYS A 67 10.813 3.415 -1.753 1.00 0.00 C ATOM 922 C CYS A 67 11.592 2.440 -0.873 1.00 0.00 C ATOM 923 O CYS A 67 11.126 1.346 -0.553 1.00 0.00 O ATOM 924 CB CYS A 67 9.516 3.826 -1.053 1.00 0.00 C ATOM 925 SG CYS A 67 8.317 4.659 -2.142 1.00 0.00 S ATOM 0 H CYS A 67 9.528 2.674 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 67 11.427 4.301 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.048 2.938 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.758 4.489 -0.222 1.00 0.00 H new ATOM 0 HG CYS A 67 7.345 3.842 -2.422 1.00 0.00 H new ATOM 930 N PRO A 68 12.806 2.845 -0.472 1.00 0.00 N ATOM 931 CA PRO A 68 13.674 2.023 0.376 1.00 0.00 C ATOM 932 C PRO A 68 13.140 1.893 1.798 1.00 0.00 C ATOM 933 O PRO A 68 12.229 2.619 2.199 1.00 0.00 O ATOM 934 CB PRO A 68 15.001 2.787 0.371 1.00 0.00 C ATOM 935 CG PRO A 68 14.623 4.200 0.090 1.00 0.00 C ATOM 936 CD PRO A 68 13.424 4.136 -0.815 1.00 0.00 C ATOM 0 HA PRO A 68 13.754 1.000 0.008 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.513 2.697 1.329 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.678 2.399 -0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.388 4.732 1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.444 4.736 -0.387 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.742 4.968 -0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.711 4.178 -1.866 1.00 0.00 H new ATOM 944 N LEU A 69 13.712 0.964 2.557 1.00 0.00 N ATOM 945 CA LEU A 69 13.293 0.739 3.936 1.00 0.00 C ATOM 946 C LEU A 69 13.689 1.914 4.824 1.00 0.00 C ATOM 947 O LEU A 69 14.653 2.625 4.538 1.00 0.00 O ATOM 948 CB LEU A 69 13.913 -0.552 4.474 1.00 0.00 C ATOM 949 CG LEU A 69 13.165 -1.844 4.141 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.131 -3.018 4.077 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.071 -2.106 5.166 1.00 0.00 C ATOM 0 H LEU A 69 14.467 0.355 2.241 1.00 0.00 H new ATOM 0 HA LEU A 69 12.207 0.647 3.949 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.928 -0.633 4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.991 -0.470 5.558 1.00 0.00 H new ATOM 0 HG LEU A 69 12.698 -1.730 3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.581 -3.929 3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.878 -2.833 3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.626 -3.135 5.041 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.549 -3.029 4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.516 -2.200 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.363 -1.277 5.163 1.00 0.00 H new ATOM 1041 N TRP A 76 11.678 -2.451 0.448 1.00 0.00 N ATOM 1042 CA TRP A 76 10.858 -3.497 1.049 1.00 0.00 C ATOM 1043 C TRP A 76 10.145 -4.314 -0.023 1.00 0.00 C ATOM 1044 O TRP A 76 9.294 -3.796 -0.746 1.00 0.00 O ATOM 1045 CB TRP A 76 9.835 -2.884 2.006 1.00 0.00 C ATOM 1046 CG TRP A 76 9.105 -1.711 1.425 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.542 -0.418 1.373 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.810 -1.725 0.814 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.596 0.373 0.767 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.525 -0.404 0.414 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.865 -2.723 0.564 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.334 -0.060 -0.220 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.684 -2.380 -0.066 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.427 -1.058 -0.452 1.00 0.00 C ATOM 0 HA TRP A 76 11.515 -4.163 1.609 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.112 -3.648 2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.344 -2.571 2.918 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.491 -0.069 1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.678 1.377 0.606 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.054 -3.745 0.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.133 0.958 -0.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 4.947 -3.144 -0.264 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.494 -0.822 -0.943 1.00 0.00 H new ATOM 1065 N ALA A 77 10.497 -5.591 -0.120 1.00 0.00 N ATOM 1066 CA ALA A 77 9.888 -6.479 -1.102 1.00 0.00 C ATOM 1067 C ALA A 77 8.993 -7.513 -0.428 1.00 0.00 C ATOM 1068 O ALA A 77 9.431 -8.243 0.462 1.00 0.00 O ATOM 1069 CB ALA A 77 10.963 -7.168 -1.929 1.00 0.00 C ATOM 0 H ALA A 77 11.201 -6.034 0.470 1.00 0.00 H new ATOM 0 HA ALA A 77 9.267 -5.876 -1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.494 -7.828 -2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.559 -6.418 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.608 -7.752 -1.273 1.00 0.00 H new ATOM 1075 N PHE A 78 7.736 -7.571 -0.856 1.00 0.00 N ATOM 1076 CA PHE A 78 6.779 -8.515 -0.292 1.00 0.00 C ATOM 1077 C PHE A 78 7.396 -9.904 -0.163 1.00 0.00 C ATOM 1078 O PHE A 78 8.028 -10.403 -1.094 1.00 0.00 O ATOM 1079 CB PHE A 78 5.522 -8.581 -1.162 1.00 0.00 C ATOM 1080 CG PHE A 78 4.676 -7.343 -1.090 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.011 -6.215 -1.821 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.546 -7.305 -0.289 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.235 -5.073 -1.757 1.00 0.00 C ATOM 1084 CE2 PHE A 78 2.765 -6.167 -0.221 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.111 -5.049 -0.955 1.00 0.00 C ATOM 0 H PHE A 78 7.357 -6.975 -1.592 1.00 0.00 H new ATOM 0 HA PHE A 78 6.505 -8.165 0.703 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.816 -8.751 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.923 -9.439 -0.856 1.00 0.00 H new ATOM 0 HD1 PHE A 78 5.890 -6.228 -2.449 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.272 -8.175 0.289 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.507 -4.201 -2.333 1.00 0.00 H new ATOM 0 HE2 PHE A 78 1.885 -6.152 0.405 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.503 -4.158 -0.902 1.00 0.00 H new ATOM 1095 N MET A 79 7.208 -10.524 0.998 1.00 0.00 N ATOM 1096 CA MET A 79 7.746 -11.856 1.249 1.00 0.00 C ATOM 1097 C MET A 79 6.687 -12.925 1.002 1.00 0.00 C ATOM 1098 O MET A 79 5.501 -12.704 1.248 1.00 0.00 O ATOM 1099 CB MET A 79 8.266 -11.957 2.684 1.00 0.00 C ATOM 1100 CG MET A 79 8.159 -13.355 3.271 1.00 0.00 C ATOM 1101 SD MET A 79 9.457 -13.705 4.473 1.00 0.00 S ATOM 1102 CE MET A 79 9.553 -15.489 4.359 1.00 0.00 C ATOM 0 H MET A 79 6.687 -10.125 1.779 1.00 0.00 H new ATOM 0 HA MET A 79 8.573 -12.023 0.559 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.309 -11.641 2.707 1.00 0.00 H new ATOM 0 HB3 MET A 79 7.709 -11.264 3.314 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.186 -13.471 3.749 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.208 -14.088 2.466 1.00 0.00 H new ATOM 0 HE1 MET A 79 10.315 -15.857 5.046 1.00 0.00 H new ATOM 0 HE2 MET A 79 8.588 -15.923 4.621 1.00 0.00 H new ATOM 0 HE3 MET A 79 9.814 -15.775 3.340 1.00 0.00 H new ATOM 1112 N GLN A 80 7.122 -14.082 0.515 1.00 0.00 N ATOM 1113 CA GLN A 80 6.210 -15.185 0.235 1.00 0.00 C ATOM 1114 C GLN A 80 5.040 -15.185 1.213 1.00 0.00 C ATOM 1115 O GLN A 80 3.887 -15.354 0.817 1.00 0.00 O ATOM 1116 CB GLN A 80 6.952 -16.520 0.309 1.00 0.00 C ATOM 1117 CG GLN A 80 7.576 -16.943 -1.011 1.00 0.00 C ATOM 1118 CD GLN A 80 8.297 -15.806 -1.708 1.00 0.00 C ATOM 1119 OE1 GLN A 80 7.915 -15.391 -2.802 1.00 0.00 O ATOM 1120 NE2 GLN A 80 9.346 -15.294 -1.075 1.00 0.00 N ATOM 0 H GLN A 80 8.100 -14.280 0.306 1.00 0.00 H new ATOM 0 HA GLN A 80 5.817 -15.052 -0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.734 -16.450 1.065 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.259 -17.294 0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.278 -17.757 -0.832 1.00 0.00 H new ATOM 0 HG3 GLN A 80 6.798 -17.332 -1.668 1.00 0.00 H new ATOM 0 HE21 GLN A 80 9.628 -15.669 -0.169 1.00 0.00 H new ATOM 0 HE22 GLN A 80 9.870 -14.526 -1.495 1.00 0.00 H new ATOM 1129 N GLY A 81 5.345 -14.994 2.493 1.00 0.00 N ATOM 1130 CA GLY A 81 4.307 -14.977 3.508 1.00 0.00 C ATOM 1131 C GLY A 81 3.211 -13.976 3.200 1.00 0.00 C ATOM 1132 O GLY A 81 2.058 -14.353 2.994 1.00 0.00 O ATOM 0 H GLY A 81 6.291 -14.851 2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.872 -15.973 3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.752 -14.738 4.474 1.00 0.00 H new ATOM 1136 N GLU A 82 3.572 -12.697 3.169 1.00 0.00 N ATOM 1137 CA GLU A 82 2.608 -11.639 2.886 1.00 0.00 C ATOM 1138 C GLU A 82 2.069 -11.761 1.463 1.00 0.00 C ATOM 1139 O GLU A 82 0.860 -11.700 1.240 1.00 0.00 O ATOM 1140 CB GLU A 82 3.253 -10.266 3.083 1.00 0.00 C ATOM 1141 CG GLU A 82 2.273 -9.191 3.522 1.00 0.00 C ATOM 1142 CD GLU A 82 2.924 -8.120 4.375 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.955 -7.563 3.942 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.404 -7.838 5.474 1.00 0.00 O ATOM 0 H GLU A 82 4.523 -12.368 3.336 1.00 0.00 H new ATOM 0 HA GLU A 82 1.776 -11.745 3.582 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.045 -10.349 3.827 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.724 -9.958 2.149 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.829 -8.728 2.641 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.461 -9.653 4.083 1.00 0.00 H new ATOM 1151 N ILE A 83 2.975 -11.931 0.506 1.00 0.00 N ATOM 1152 CA ILE A 83 2.591 -12.062 -0.894 1.00 0.00 C ATOM 1153 C ILE A 83 1.311 -12.877 -1.039 1.00 0.00 C ATOM 1154 O ILE A 83 0.479 -12.597 -1.902 1.00 0.00 O ATOM 1155 CB ILE A 83 3.706 -12.725 -1.724 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.966 -11.857 -1.713 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.233 -12.965 -3.150 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.133 -12.476 -2.448 1.00 0.00 C ATOM 0 H ILE A 83 3.980 -11.981 0.675 1.00 0.00 H new ATOM 0 HA ILE A 83 2.421 -11.053 -1.270 1.00 0.00 H new ATOM 0 HB ILE A 83 3.948 -13.688 -1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.736 -10.891 -2.162 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.257 -11.667 -0.680 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.032 -13.434 -3.724 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.362 -13.620 -3.139 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.966 -12.013 -3.610 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.991 -11.805 -2.399 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.390 -13.429 -1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.860 -12.641 -3.490 1.00 0.00 H new ATOM 1170 N ALA A 84 1.158 -13.886 -0.187 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.022 -14.740 -0.218 1.00 0.00 C ATOM 1172 C ALA A 84 -1.118 -14.195 0.692 1.00 0.00 C ATOM 1173 O ALA A 84 -2.295 -14.190 0.331 1.00 0.00 O ATOM 1174 CB ALA A 84 0.343 -16.161 0.185 1.00 0.00 C ATOM 0 H ALA A 84 1.837 -14.131 0.533 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.405 -14.751 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.549 -16.787 0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.086 -16.556 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.754 -16.159 1.195 1.00 0.00 H new ATOM 1180 N THR A 85 -0.724 -13.736 1.876 1.00 0.00 N ATOM 1181 CA THR A 85 -1.672 -13.190 2.838 1.00 0.00 C ATOM 1182 C THR A 85 -2.588 -12.161 2.185 1.00 0.00 C ATOM 1183 O THR A 85 -3.794 -12.145 2.432 1.00 0.00 O ATOM 1184 CB THR A 85 -0.949 -12.534 4.030 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.311 -13.537 4.828 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.925 -11.742 4.886 1.00 0.00 C ATOM 0 H THR A 85 0.246 -13.732 2.191 1.00 0.00 H new ATOM 0 HA THR A 85 -2.270 -14.026 3.201 1.00 0.00 H new ATOM 0 HB THR A 85 -0.197 -11.849 3.638 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.461 -13.898 4.344 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.391 -11.288 5.721 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.387 -10.960 4.283 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.698 -12.409 5.269 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.008 -11.304 1.352 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.773 -10.273 0.662 1.00 0.00 C ATOM 1196 C ILE A 86 -3.576 -10.864 -0.492 1.00 0.00 C ATOM 1197 O ILE A 86 -4.805 -10.780 -0.515 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.857 -9.161 0.119 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.069 -8.516 1.261 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.677 -8.115 -0.623 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.158 -7.763 0.798 1.00 0.00 C ATOM 0 H ILE A 86 -1.011 -11.303 1.138 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.456 -9.844 1.395 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.149 -9.604 -0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.723 -7.832 1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.766 -9.291 1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -2.016 -7.335 -1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.198 -8.585 -1.457 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.406 -7.674 0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.667 -7.332 1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.832 -8.447 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.140 -6.966 0.117 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.875 -11.464 -1.447 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.522 -12.071 -2.605 1.00 0.00 C ATOM 1215 C LEU A 87 -4.825 -12.756 -2.203 1.00 0.00 C ATOM 1216 O LEU A 87 -5.872 -12.523 -2.807 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.584 -13.082 -3.266 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.474 -12.497 -4.140 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.458 -13.569 -4.502 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.059 -11.868 -5.396 1.00 0.00 C ATOM 0 H LEU A 87 -1.858 -11.543 -1.443 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.754 -11.280 -3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -2.123 -13.685 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.183 -13.757 -3.878 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.964 -11.719 -3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.324 -13.134 -5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.015 -13.973 -3.592 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.954 -14.370 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.254 -11.457 -6.006 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.596 -12.626 -5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.747 -11.070 -5.117 1.00 0.00 H new