USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=18 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 26:sc= 0.663 USER MOD Set 1.2: A 35 SER OG : rot 140:sc= -0.505 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -1.25 X(o=-0.74,f=-0.4) USER MOD Set 1.4: A 61 CYS SG : rot 114:sc= -0.479 USER MOD Set 1.5: A 63 SER OG : rot -94:sc= 0.48 USER MOD Set 1.6: A 67 CYS SG : rot 107:sc= 0.35 USER MOD Set 2.1: A 17 CYS SG : rot 33:sc= 0.0185 USER MOD Set 2.2: A 22 HIS : no HD1:sc= -0.408 K(o=-0.39,f=-1.5) USER MOD Set 3.1: A 18 CYS SG : rot 16:sc= 1.83 USER MOD Set 3.2: A 21 CYS SG : rot 52:sc= 0.276 USER MOD Set 3.3: A 42 CYS SG : rot -5:sc= -1.08! USER MOD Set 3.4: A 45 CYS SG : rot 167:sc= -1.35! USER MOD Single : A 19 THR OG1 : rot -102:sc= 0.787 USER MOD Single : A 32 GLN : amide:sc= -5.73! C(o=-5.7!,f=-9.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 90:sc= -0.768 USER MOD Single : A 49 SER OG : rot 100:sc= -0.46 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -4.19! C(o=-4.2!,f=-8.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 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= -0.567 K(o=-0.57,f=-2.4!) USER MOD Single : A 85 THR OG1 : rot 69:sc= 0.0164 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.928 7.924 3.563 1.00 0.00 N ATOM 184 CA CYS A 17 -7.514 7.404 2.333 1.00 0.00 C ATOM 185 C CYS A 17 -6.437 6.828 1.419 1.00 0.00 C ATOM 186 O CYS A 17 -5.394 7.446 1.204 1.00 0.00 O ATOM 187 CB CYS A 17 -8.283 8.506 1.603 1.00 0.00 C ATOM 188 SG CYS A 17 -7.310 9.996 1.283 1.00 0.00 S ATOM 0 HA CYS A 17 -8.205 6.605 2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.648 8.112 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.158 8.776 2.194 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.069 9.668 1.079 1.00 0.00 H new ATOM 194 N CYS A 18 -6.695 5.639 0.885 1.00 0.00 N ATOM 195 CA CYS A 18 -5.748 4.977 -0.004 1.00 0.00 C ATOM 196 C CYS A 18 -5.142 5.971 -0.990 1.00 0.00 C ATOM 197 O CYS A 18 -5.747 6.995 -1.310 1.00 0.00 O ATOM 198 CB CYS A 18 -6.438 3.844 -0.766 1.00 0.00 C ATOM 199 SG CYS A 18 -5.302 2.799 -1.734 1.00 0.00 S ATOM 0 H CYS A 18 -7.553 5.114 1.053 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.946 4.561 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.975 3.216 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.182 4.273 -1.438 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.080 3.005 -1.340 1.00 0.00 H new ATOM 204 N THR A 19 -3.940 5.663 -1.469 1.00 0.00 N ATOM 205 CA THR A 19 -3.251 6.529 -2.417 1.00 0.00 C ATOM 206 C THR A 19 -3.706 6.253 -3.846 1.00 0.00 C ATOM 207 O THR A 19 -3.756 7.159 -4.677 1.00 0.00 O ATOM 208 CB THR A 19 -1.723 6.349 -2.334 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.252 6.755 -1.044 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.023 7.161 -3.413 1.00 0.00 C ATOM 0 H THR A 19 -3.424 4.820 -1.216 1.00 0.00 H new ATOM 0 HA THR A 19 -3.505 7.555 -2.149 1.00 0.00 H new ATOM 0 HB THR A 19 -1.494 5.295 -2.489 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.848 7.645 -1.109 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.055 7.018 -3.334 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.362 6.830 -4.395 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.259 8.217 -3.284 1.00 0.00 H new ATOM 218 N ILE A 20 -4.037 4.996 -4.124 1.00 0.00 N ATOM 219 CA ILE A 20 -4.490 4.602 -5.452 1.00 0.00 C ATOM 220 C ILE A 20 -5.997 4.784 -5.595 1.00 0.00 C ATOM 221 O ILE A 20 -6.475 5.340 -6.584 1.00 0.00 O ATOM 222 CB ILE A 20 -4.129 3.136 -5.758 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.610 2.954 -5.774 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.734 2.708 -7.086 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.174 1.506 -5.739 1.00 0.00 C ATOM 0 H ILE A 20 -4.000 4.234 -3.447 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.979 5.249 -6.165 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.543 2.504 -4.972 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.205 3.425 -6.670 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.181 3.475 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.470 1.670 -7.288 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.819 2.804 -7.039 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.347 3.343 -7.883 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.085 1.453 -5.753 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.549 1.035 -4.830 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.573 0.985 -6.609 1.00 0.00 H new ATOM 237 N CYS A 21 -6.741 4.312 -4.601 1.00 0.00 N ATOM 238 CA CYS A 21 -8.195 4.423 -4.614 1.00 0.00 C ATOM 239 C CYS A 21 -8.638 5.819 -4.185 1.00 0.00 C ATOM 240 O CYS A 21 -9.487 6.437 -4.827 1.00 0.00 O ATOM 241 CB CYS A 21 -8.816 3.373 -3.690 1.00 0.00 C ATOM 242 SG CYS A 21 -8.202 1.681 -3.970 1.00 0.00 S ATOM 0 H CYS A 21 -6.361 3.849 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.538 4.249 -5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.619 3.653 -2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.898 3.382 -3.822 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.902 1.682 -3.946 1.00 0.00 H new ATOM 247 N HIS A 22 -8.056 6.310 -3.095 1.00 0.00 N ATOM 248 CA HIS A 22 -8.390 7.633 -2.580 1.00 0.00 C ATOM 249 C HIS A 22 -9.852 7.696 -2.150 1.00 0.00 C ATOM 250 O HIS A 22 -10.532 8.697 -2.375 1.00 0.00 O ATOM 251 CB HIS A 22 -8.111 8.700 -3.639 1.00 0.00 C ATOM 252 CG HIS A 22 -6.700 9.203 -3.626 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.032 9.539 -2.468 1.00 0.00 N ATOM 254 CD2 HIS A 22 -5.830 9.425 -4.639 1.00 0.00 C ATOM 255 CE1 HIS A 22 -4.812 9.948 -2.769 1.00 0.00 C ATOM 256 NE2 HIS A 22 -4.664 9.887 -4.080 1.00 0.00 N ATOM 0 H HIS A 22 -7.351 5.812 -2.552 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.765 7.825 -1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.332 8.289 -4.624 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.789 9.540 -3.484 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.018 9.268 -5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.063 10.276 -2.063 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.820 10.142 -4.594 1.00 0.00 H new ATOM 380 N PHE A 30 -4.675 -3.047 5.287 1.00 0.00 N ATOM 381 CA PHE A 30 -4.117 -2.285 4.176 1.00 0.00 C ATOM 382 C PHE A 30 -2.600 -2.172 4.301 1.00 0.00 C ATOM 383 O PHE A 30 -2.059 -2.116 5.406 1.00 0.00 O ATOM 384 CB PHE A 30 -4.740 -0.889 4.124 1.00 0.00 C ATOM 385 CG PHE A 30 -4.072 0.101 5.035 1.00 0.00 C ATOM 386 CD1 PHE A 30 -4.483 0.239 6.351 1.00 0.00 C ATOM 387 CD2 PHE A 30 -3.031 0.892 4.576 1.00 0.00 C ATOM 388 CE1 PHE A 30 -3.870 1.149 7.191 1.00 0.00 C ATOM 389 CE2 PHE A 30 -2.414 1.804 5.411 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.833 1.932 6.721 1.00 0.00 C ATOM 0 HA PHE A 30 -4.350 -2.815 3.252 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.694 -0.517 3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.795 -0.961 4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.292 -0.372 6.725 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.698 0.795 3.553 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.201 1.248 8.214 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.605 2.416 5.040 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.351 2.642 7.376 1.00 0.00 H new ATOM 400 N VAL A 31 -1.919 -2.141 3.160 1.00 0.00 N ATOM 401 CA VAL A 31 -0.465 -2.035 3.140 1.00 0.00 C ATOM 402 C VAL A 31 -0.019 -0.579 3.223 1.00 0.00 C ATOM 403 O VAL A 31 -0.706 0.319 2.736 1.00 0.00 O ATOM 404 CB VAL A 31 0.127 -2.670 1.868 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.647 -2.625 1.906 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.369 -4.099 1.706 1.00 0.00 C ATOM 0 H VAL A 31 -2.351 -2.188 2.237 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.096 -2.575 4.012 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.208 -2.094 1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.047 -3.078 0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.979 -1.589 1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.006 -3.176 2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.059 -4.532 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.066 -4.690 2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.456 -4.100 1.629 1.00 0.00 H new ATOM 416 N GLN A 32 1.135 -0.354 3.843 1.00 0.00 N ATOM 417 CA GLN A 32 1.673 0.993 3.990 1.00 0.00 C ATOM 418 C GLN A 32 3.185 1.000 3.796 1.00 0.00 C ATOM 419 O GLN A 32 3.873 0.048 4.165 1.00 0.00 O ATOM 420 CB GLN A 32 1.321 1.558 5.367 1.00 0.00 C ATOM 421 CG GLN A 32 2.066 2.839 5.708 1.00 0.00 C ATOM 422 CD GLN A 32 1.510 4.048 4.982 1.00 0.00 C ATOM 423 OE1 GLN A 32 0.299 4.269 4.957 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.394 4.840 4.386 1.00 0.00 N ATOM 0 H GLN A 32 1.715 -1.087 4.251 1.00 0.00 H new ATOM 0 HA GLN A 32 1.224 1.622 3.221 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.249 1.749 5.409 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.541 0.807 6.126 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.014 3.010 6.783 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.120 2.721 5.455 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.389 4.619 4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.078 5.669 3.883 1.00 0.00 H new ATOM 433 N CYS A 33 3.697 2.079 3.214 1.00 0.00 N ATOM 434 CA CYS A 33 5.129 2.211 2.970 1.00 0.00 C ATOM 435 C CYS A 33 5.880 2.481 4.270 1.00 0.00 C ATOM 436 O CYS A 33 5.522 3.363 5.051 1.00 0.00 O ATOM 437 CB CYS A 33 5.395 3.337 1.970 1.00 0.00 C ATOM 438 SG CYS A 33 6.819 3.037 0.873 1.00 0.00 S ATOM 0 H CYS A 33 3.141 2.876 2.902 1.00 0.00 H new ATOM 0 HA CYS A 33 5.489 1.271 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.504 3.484 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.562 4.264 2.519 1.00 0.00 H new ATOM 0 HG CYS A 33 7.004 1.757 0.742 1.00 0.00 H new ATOM 443 N PRO A 34 6.948 1.706 4.509 1.00 0.00 N ATOM 444 CA PRO A 34 7.773 1.843 5.713 1.00 0.00 C ATOM 445 C PRO A 34 8.586 3.133 5.714 1.00 0.00 C ATOM 446 O PRO A 34 9.208 3.484 6.716 1.00 0.00 O ATOM 447 CB PRO A 34 8.699 0.626 5.649 1.00 0.00 C ATOM 448 CG PRO A 34 8.775 0.283 4.201 1.00 0.00 C ATOM 449 CD PRO A 34 7.433 0.635 3.622 1.00 0.00 C ATOM 0 HA PRO A 34 7.169 1.888 6.619 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.685 0.857 6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.302 -0.205 6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.571 0.842 3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.995 -0.775 4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.518 0.976 2.590 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.759 -0.222 3.621 1.00 0.00 H new ATOM 457 N SER A 35 8.577 3.834 4.585 1.00 0.00 N ATOM 458 CA SER A 35 9.318 5.083 4.455 1.00 0.00 C ATOM 459 C SER A 35 8.377 6.242 4.140 1.00 0.00 C ATOM 460 O SER A 35 8.527 7.342 4.672 1.00 0.00 O ATOM 461 CB SER A 35 10.379 4.961 3.360 1.00 0.00 C ATOM 462 OG SER A 35 9.788 4.990 2.072 1.00 0.00 O ATOM 0 H SER A 35 8.065 3.558 3.747 1.00 0.00 H new ATOM 0 HA SER A 35 9.810 5.285 5.406 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.097 5.776 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.933 4.031 3.488 1.00 0.00 H new ATOM 0 HG SER A 35 10.346 5.523 1.468 1.00 0.00 H new ATOM 468 N VAL A 36 7.405 5.987 3.270 1.00 0.00 N ATOM 469 CA VAL A 36 6.437 7.007 2.883 1.00 0.00 C ATOM 470 C VAL A 36 5.114 6.815 3.615 1.00 0.00 C ATOM 471 O VAL A 36 4.413 5.820 3.431 1.00 0.00 O ATOM 472 CB VAL A 36 6.179 6.989 1.365 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.416 8.234 0.938 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.490 6.870 0.603 1.00 0.00 C ATOM 0 H VAL A 36 7.267 5.082 2.820 1.00 0.00 H new ATOM 0 HA VAL A 36 6.865 7.971 3.159 1.00 0.00 H new ATOM 0 HB VAL A 36 5.568 6.118 1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.243 8.204 -0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.459 8.271 1.459 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.999 9.121 1.187 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.289 6.859 -0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.129 7.720 0.843 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.993 5.946 0.887 1.00 0.00 H new ATOM 484 N PRO A 37 4.761 7.791 4.466 1.00 0.00 N ATOM 485 CA PRO A 37 3.519 7.753 5.243 1.00 0.00 C ATOM 486 C PRO A 37 2.283 7.934 4.368 1.00 0.00 C ATOM 487 O PRO A 37 1.282 7.239 4.540 1.00 0.00 O ATOM 488 CB PRO A 37 3.668 8.931 6.209 1.00 0.00 C ATOM 489 CG PRO A 37 4.601 9.868 5.522 1.00 0.00 C ATOM 490 CD PRO A 37 5.549 9.006 4.734 1.00 0.00 C ATOM 0 HA PRO A 37 3.378 6.793 5.740 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.706 9.404 6.408 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.068 8.607 7.170 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.058 10.550 4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.140 10.481 6.244 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.863 9.493 3.811 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.453 8.782 5.300 1.00 0.00 H new ATOM 498 N SER A 38 2.360 8.873 3.430 1.00 0.00 N ATOM 499 CA SER A 38 1.246 9.149 2.531 1.00 0.00 C ATOM 500 C SER A 38 0.882 7.908 1.721 1.00 0.00 C ATOM 501 O SER A 38 -0.287 7.672 1.416 1.00 0.00 O ATOM 502 CB SER A 38 1.596 10.302 1.589 1.00 0.00 C ATOM 503 OG SER A 38 2.614 9.926 0.679 1.00 0.00 O ATOM 0 H SER A 38 3.183 9.455 3.273 1.00 0.00 H new ATOM 0 HA SER A 38 0.385 9.433 3.136 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.707 10.608 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.924 11.164 2.170 1.00 0.00 H new ATOM 0 HG SER A 38 2.818 10.680 0.087 1.00 0.00 H new ATOM 509 N HIS A 39 1.894 7.118 1.374 1.00 0.00 N ATOM 510 CA HIS A 39 1.682 5.901 0.599 1.00 0.00 C ATOM 511 C HIS A 39 0.763 4.936 1.343 1.00 0.00 C ATOM 512 O HIS A 39 1.154 4.338 2.346 1.00 0.00 O ATOM 513 CB HIS A 39 3.019 5.222 0.301 1.00 0.00 C ATOM 514 CG HIS A 39 3.658 5.690 -0.970 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.948 5.360 -1.330 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.177 6.465 -1.970 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.233 5.914 -2.495 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.174 6.589 -2.905 1.00 0.00 N ATOM 0 H HIS A 39 2.868 7.299 1.617 1.00 0.00 H new ATOM 0 HA HIS A 39 1.205 6.177 -0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.703 5.404 1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.865 4.144 0.245 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.583 4.779 -0.782 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.192 6.904 -2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.172 5.829 -3.022 1.00 0.00 H new ATOM 526 N LYS A 40 -0.460 4.789 0.846 1.00 0.00 N ATOM 527 CA LYS A 40 -1.435 3.898 1.461 1.00 0.00 C ATOM 528 C LYS A 40 -2.060 2.973 0.421 1.00 0.00 C ATOM 529 O LYS A 40 -2.981 3.363 -0.297 1.00 0.00 O ATOM 530 CB LYS A 40 -2.528 4.709 2.161 1.00 0.00 C ATOM 531 CG LYS A 40 -2.144 5.171 3.555 1.00 0.00 C ATOM 532 CD LYS A 40 -3.064 6.276 4.050 1.00 0.00 C ATOM 533 CE LYS A 40 -2.340 7.223 4.994 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.977 8.569 5.025 1.00 0.00 N ATOM 0 H LYS A 40 -0.800 5.277 0.017 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.916 3.287 2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.768 5.580 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.433 4.105 2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.185 4.327 4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.114 5.529 3.550 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.453 6.836 3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.921 5.836 4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.335 6.800 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.300 7.320 4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.454 9.185 5.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.960 8.983 4.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.962 8.479 5.346 1.00 0.00 H new ATOM 548 N PHE A 41 -1.555 1.746 0.347 1.00 0.00 N ATOM 549 CA PHE A 41 -2.064 0.766 -0.605 1.00 0.00 C ATOM 550 C PHE A 41 -2.757 -0.386 0.119 1.00 0.00 C ATOM 551 O PHE A 41 -2.138 -1.101 0.907 1.00 0.00 O ATOM 552 CB PHE A 41 -0.925 0.227 -1.472 1.00 0.00 C ATOM 553 CG PHE A 41 0.131 1.250 -1.778 1.00 0.00 C ATOM 554 CD1 PHE A 41 -0.017 2.120 -2.846 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.272 1.341 -0.998 1.00 0.00 C ATOM 556 CE1 PHE A 41 0.954 3.062 -3.130 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.247 2.281 -1.277 1.00 0.00 C ATOM 558 CZ PHE A 41 2.087 3.143 -2.344 1.00 0.00 C ATOM 0 H PHE A 41 -0.794 1.407 0.935 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.794 1.262 -1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.463 -0.620 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.338 -0.148 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.901 2.062 -3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.402 0.670 -0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.827 3.734 -3.966 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.132 2.341 -0.661 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.846 3.879 -2.563 1.00 0.00 H new ATOM 568 N CYS A 42 -4.046 -0.558 -0.155 1.00 0.00 N ATOM 569 CA CYS A 42 -4.825 -1.621 0.469 1.00 0.00 C ATOM 570 C CYS A 42 -4.545 -2.964 -0.199 1.00 0.00 C ATOM 571 O CYS A 42 -3.730 -3.055 -1.118 1.00 0.00 O ATOM 572 CB CYS A 42 -6.318 -1.301 0.390 1.00 0.00 C ATOM 573 SG CYS A 42 -6.863 -0.693 -1.239 1.00 0.00 S ATOM 0 H CYS A 42 -4.573 0.025 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.530 -1.687 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.885 -2.198 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.559 -0.552 1.145 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.831 -0.550 -2.016 1.00 0.00 H new ATOM 578 N PHE A 43 -5.227 -4.005 0.268 1.00 0.00 N ATOM 579 CA PHE A 43 -5.052 -5.343 -0.283 1.00 0.00 C ATOM 580 C PHE A 43 -5.235 -5.336 -1.797 1.00 0.00 C ATOM 581 O PHE A 43 -4.372 -5.782 -2.555 1.00 0.00 O ATOM 582 CB PHE A 43 -6.045 -6.315 0.358 1.00 0.00 C ATOM 583 CG PHE A 43 -5.527 -6.962 1.611 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.710 -6.260 2.482 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.859 -8.272 1.918 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.232 -6.853 3.635 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.384 -8.870 3.070 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.570 -8.159 3.930 1.00 0.00 C ATOM 0 H PHE A 43 -5.906 -3.947 1.027 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.037 -5.671 -0.059 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.967 -5.781 0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.299 -7.091 -0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.444 -5.238 2.257 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.496 -8.832 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.594 -6.295 4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.649 -9.892 3.297 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.199 -8.624 4.831 1.00 0.00 H new ATOM 598 N PRO A 44 -6.386 -4.818 -2.251 1.00 0.00 N ATOM 599 CA PRO A 44 -6.710 -4.740 -3.679 1.00 0.00 C ATOM 600 C PRO A 44 -5.848 -3.721 -4.414 1.00 0.00 C ATOM 601 O PRO A 44 -6.220 -3.232 -5.482 1.00 0.00 O ATOM 602 CB PRO A 44 -8.178 -4.304 -3.685 1.00 0.00 C ATOM 603 CG PRO A 44 -8.366 -3.587 -2.393 1.00 0.00 C ATOM 604 CD PRO A 44 -7.459 -4.269 -1.406 1.00 0.00 C ATOM 0 HA PRO A 44 -6.529 -5.685 -4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.395 -3.655 -4.533 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.845 -5.162 -3.762 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.112 -2.532 -2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.405 -3.636 -2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.070 -3.568 -0.667 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.980 -5.054 -0.858 1.00 0.00 H new ATOM 612 N CYS A 45 -4.694 -3.403 -3.838 1.00 0.00 N ATOM 613 CA CYS A 45 -3.777 -2.441 -4.438 1.00 0.00 C ATOM 614 C CYS A 45 -2.371 -3.024 -4.545 1.00 0.00 C ATOM 615 O CYS A 45 -1.675 -2.813 -5.539 1.00 0.00 O ATOM 616 CB CYS A 45 -3.746 -1.152 -3.614 1.00 0.00 C ATOM 617 SG CYS A 45 -4.926 0.117 -4.175 1.00 0.00 S ATOM 0 H CYS A 45 -4.371 -3.798 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.134 -2.213 -5.442 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.957 -1.394 -2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.739 -0.736 -3.647 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.026 1.046 -3.272 1.00 0.00 H new ATOM 622 N SER A 46 -1.960 -3.757 -3.516 1.00 0.00 N ATOM 623 CA SER A 46 -0.636 -4.367 -3.492 1.00 0.00 C ATOM 624 C SER A 46 -0.570 -5.558 -4.443 1.00 0.00 C ATOM 625 O SER A 46 0.409 -5.733 -5.170 1.00 0.00 O ATOM 626 CB SER A 46 -0.282 -4.814 -2.072 1.00 0.00 C ATOM 627 OG SER A 46 0.395 -3.787 -1.369 1.00 0.00 O ATOM 0 H SER A 46 -2.525 -3.943 -2.687 1.00 0.00 H new ATOM 0 HA SER A 46 0.087 -3.620 -3.821 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.191 -5.088 -1.536 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.344 -5.705 -2.113 1.00 0.00 H new ATOM 0 HG SER A 46 -0.258 -3.224 -0.904 1.00 0.00 H new ATOM 633 N ARG A 47 -1.618 -6.375 -4.432 1.00 0.00 N ATOM 634 CA ARG A 47 -1.679 -7.551 -5.292 1.00 0.00 C ATOM 635 C ARG A 47 -1.281 -7.200 -6.723 1.00 0.00 C ATOM 636 O ARG A 47 -0.291 -7.712 -7.244 1.00 0.00 O ATOM 637 CB ARG A 47 -3.088 -8.148 -5.276 1.00 0.00 C ATOM 638 CG ARG A 47 -3.589 -8.489 -3.882 1.00 0.00 C ATOM 639 CD ARG A 47 -5.107 -8.558 -3.837 1.00 0.00 C ATOM 640 NE ARG A 47 -5.620 -9.764 -4.482 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.840 -9.859 -4.999 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.668 -8.824 -4.947 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.233 -10.990 -5.570 1.00 0.00 N ATOM 0 H ARG A 47 -2.436 -6.244 -3.837 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.974 -8.288 -4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.778 -7.442 -5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.098 -9.050 -5.887 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.171 -9.445 -3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.237 -7.739 -3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.440 -8.532 -2.800 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.524 -7.679 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.008 -10.578 -4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.368 -7.953 -4.509 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.604 -8.899 -5.345 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.598 -11.787 -5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.170 -11.062 -5.967 1.00 0.00 H new ATOM 657 N GLU A 48 -2.059 -6.324 -7.350 1.00 0.00 N ATOM 658 CA GLU A 48 -1.787 -5.906 -8.721 1.00 0.00 C ATOM 659 C GLU A 48 -0.300 -5.626 -8.919 1.00 0.00 C ATOM 660 O GLU A 48 0.235 -5.801 -10.014 1.00 0.00 O ATOM 661 CB GLU A 48 -2.602 -4.659 -9.069 1.00 0.00 C ATOM 662 CG GLU A 48 -4.061 -4.953 -9.376 1.00 0.00 C ATOM 663 CD GLU A 48 -4.280 -5.380 -10.815 1.00 0.00 C ATOM 664 OE1 GLU A 48 -3.816 -6.479 -11.183 1.00 0.00 O ATOM 665 OE2 GLU A 48 -4.914 -4.615 -11.571 1.00 0.00 O ATOM 0 H GLU A 48 -2.882 -5.890 -6.932 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.078 -6.719 -9.386 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.549 -3.956 -8.237 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.150 -4.168 -9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.417 -5.738 -8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.658 -4.065 -9.170 1.00 0.00 H new ATOM 672 N SER A 49 0.362 -5.190 -7.852 1.00 0.00 N ATOM 673 CA SER A 49 1.786 -4.882 -7.909 1.00 0.00 C ATOM 674 C SER A 49 2.623 -6.147 -7.748 1.00 0.00 C ATOM 675 O SER A 49 3.691 -6.278 -8.348 1.00 0.00 O ATOM 676 CB SER A 49 2.154 -3.871 -6.821 1.00 0.00 C ATOM 677 OG SER A 49 1.447 -2.656 -6.993 1.00 0.00 O ATOM 0 H SER A 49 -0.065 -5.042 -6.938 1.00 0.00 H new ATOM 0 HA SER A 49 2.000 -4.448 -8.886 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.930 -4.290 -5.840 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.226 -3.678 -6.847 1.00 0.00 H new ATOM 0 HG SER A 49 0.682 -2.633 -6.381 1.00 0.00 H new ATOM 683 N ILE A 50 2.130 -7.075 -6.935 1.00 0.00 N ATOM 684 CA ILE A 50 2.831 -8.331 -6.697 1.00 0.00 C ATOM 685 C ILE A 50 2.904 -9.170 -7.967 1.00 0.00 C ATOM 686 O ILE A 50 3.913 -9.822 -8.237 1.00 0.00 O ATOM 687 CB ILE A 50 2.149 -9.155 -5.589 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.099 -8.355 -4.285 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.881 -10.472 -5.381 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.284 -9.021 -3.199 1.00 0.00 C ATOM 0 H ILE A 50 1.249 -6.981 -6.430 1.00 0.00 H new ATOM 0 HA ILE A 50 3.841 -8.073 -6.377 1.00 0.00 H new ATOM 0 HB ILE A 50 1.127 -9.375 -5.898 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.116 -8.202 -3.923 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.681 -7.369 -4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.387 -11.043 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.869 -11.045 -6.308 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.913 -10.273 -5.091 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.292 -8.399 -2.304 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.257 -9.150 -3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.714 -9.995 -2.967 1.00 0.00 H new ATOM 702 N LYS A 51 1.828 -9.148 -8.747 1.00 0.00 N ATOM 703 CA LYS A 51 1.770 -9.905 -9.992 1.00 0.00 C ATOM 704 C LYS A 51 2.498 -9.167 -11.111 1.00 0.00 C ATOM 705 O LYS A 51 3.251 -9.769 -11.876 1.00 0.00 O ATOM 706 CB LYS A 51 0.314 -10.153 -10.394 1.00 0.00 C ATOM 707 CG LYS A 51 -0.516 -10.806 -9.302 1.00 0.00 C ATOM 708 CD LYS A 51 -1.624 -11.667 -9.883 1.00 0.00 C ATOM 709 CE LYS A 51 -2.829 -10.829 -10.284 1.00 0.00 C ATOM 710 NZ LYS A 51 -4.051 -11.662 -10.457 1.00 0.00 N ATOM 0 H LYS A 51 0.984 -8.614 -8.539 1.00 0.00 H new ATOM 0 HA LYS A 51 2.264 -10.863 -9.830 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.145 -9.203 -10.669 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.294 -10.785 -11.281 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.128 -11.418 -8.671 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.949 -10.036 -8.664 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.249 -12.206 -10.753 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.927 -12.415 -9.150 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.012 -10.069 -9.524 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.613 -10.304 -11.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.850 -11.054 -10.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.886 -12.371 -11.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.272 -12.143 -9.562 1.00 0.00 H new ATOM 724 N ALA A 52 2.269 -7.861 -11.200 1.00 0.00 N ATOM 725 CA ALA A 52 2.907 -7.042 -12.223 1.00 0.00 C ATOM 726 C ALA A 52 4.425 -7.077 -12.087 1.00 0.00 C ATOM 727 O ALA A 52 5.137 -7.350 -13.053 1.00 0.00 O ATOM 728 CB ALA A 52 2.401 -5.609 -12.143 1.00 0.00 C ATOM 0 H ALA A 52 1.646 -7.348 -10.576 1.00 0.00 H new ATOM 0 HA ALA A 52 2.646 -7.454 -13.198 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.886 -5.008 -12.913 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.322 -5.595 -12.298 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.632 -5.196 -11.161 1.00 0.00 H new ATOM 734 N GLN A 53 4.913 -6.798 -10.883 1.00 0.00 N ATOM 735 CA GLN A 53 6.348 -6.796 -10.622 1.00 0.00 C ATOM 736 C GLN A 53 6.902 -8.217 -10.620 1.00 0.00 C ATOM 737 O GLN A 53 7.736 -8.571 -11.453 1.00 0.00 O ATOM 738 CB GLN A 53 6.644 -6.118 -9.284 1.00 0.00 C ATOM 739 CG GLN A 53 6.582 -4.600 -9.344 1.00 0.00 C ATOM 740 CD GLN A 53 6.510 -3.964 -7.970 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.475 -3.357 -7.502 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.364 -4.099 -7.313 1.00 0.00 N ATOM 0 H GLN A 53 4.336 -6.570 -10.073 1.00 0.00 H new ATOM 0 HA GLN A 53 6.836 -6.236 -11.420 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.931 -6.473 -8.540 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.635 -6.420 -8.945 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.461 -4.225 -9.868 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.711 -4.298 -9.926 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.590 -4.610 -7.738 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.258 -3.692 -6.384 1.00 0.00 H new ATOM 751 N GLY A 54 6.434 -9.028 -9.676 1.00 0.00 N ATOM 752 CA GLY A 54 6.894 -10.401 -9.582 1.00 0.00 C ATOM 753 C GLY A 54 6.259 -11.148 -8.426 1.00 0.00 C ATOM 754 O GLY A 54 6.738 -11.078 -7.295 1.00 0.00 O ATOM 0 H GLY A 54 5.744 -8.758 -8.975 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.669 -10.921 -10.513 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.978 -10.411 -9.465 1.00 0.00 H new ATOM 758 N ALA A 55 5.176 -11.864 -8.710 1.00 0.00 N ATOM 759 CA ALA A 55 4.475 -12.627 -7.685 1.00 0.00 C ATOM 760 C ALA A 55 5.415 -13.605 -6.989 1.00 0.00 C ATOM 761 O ALA A 55 5.419 -13.714 -5.762 1.00 0.00 O ATOM 762 CB ALA A 55 3.295 -13.369 -8.295 1.00 0.00 C ATOM 0 H ALA A 55 4.765 -11.931 -9.641 1.00 0.00 H new ATOM 0 HA ALA A 55 4.103 -11.927 -6.937 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.780 -13.935 -7.519 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.605 -12.652 -8.739 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.654 -14.052 -9.065 1.00 0.00 H new ATOM 768 N THR A 56 6.211 -14.318 -7.780 1.00 0.00 N ATOM 769 CA THR A 56 7.154 -15.289 -7.240 1.00 0.00 C ATOM 770 C THR A 56 8.440 -14.610 -6.781 1.00 0.00 C ATOM 771 O THR A 56 9.018 -14.981 -5.760 1.00 0.00 O ATOM 772 CB THR A 56 7.502 -16.372 -8.279 1.00 0.00 C ATOM 773 OG1 THR A 56 8.418 -17.317 -7.714 1.00 0.00 O ATOM 774 CG2 THR A 56 8.112 -15.750 -9.526 1.00 0.00 C ATOM 0 H THR A 56 6.221 -14.241 -8.797 1.00 0.00 H new ATOM 0 HA THR A 56 6.669 -15.759 -6.385 1.00 0.00 H new ATOM 0 HB THR A 56 6.581 -16.883 -8.561 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.633 -18.003 -8.380 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.349 -16.534 -10.245 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.401 -15.054 -9.970 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.024 -15.216 -9.258 1.00 0.00 H new ATOM 782 N GLY A 57 8.882 -13.613 -7.541 1.00 0.00 N ATOM 783 CA GLY A 57 10.096 -12.898 -7.195 1.00 0.00 C ATOM 784 C GLY A 57 9.848 -11.785 -6.196 1.00 0.00 C ATOM 785 O GLY A 57 8.927 -11.866 -5.384 1.00 0.00 O ATOM 0 H GLY A 57 8.421 -13.288 -8.391 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.821 -13.599 -6.781 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.538 -12.479 -8.099 1.00 0.00 H new ATOM 789 N GLU A 58 10.674 -10.745 -6.254 1.00 0.00 N ATOM 790 CA GLU A 58 10.541 -9.613 -5.344 1.00 0.00 C ATOM 791 C GLU A 58 9.398 -8.700 -5.777 1.00 0.00 C ATOM 792 O GLU A 58 8.834 -8.862 -6.859 1.00 0.00 O ATOM 793 CB GLU A 58 11.849 -8.820 -5.287 1.00 0.00 C ATOM 794 CG GLU A 58 12.294 -8.283 -6.636 1.00 0.00 C ATOM 795 CD GLU A 58 13.797 -8.097 -6.723 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.443 -7.992 -5.660 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.326 -8.056 -7.853 1.00 0.00 O ATOM 0 H GLU A 58 11.442 -10.663 -6.921 1.00 0.00 H new ATOM 0 HA GLU A 58 10.317 -10.001 -4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.729 -7.986 -4.595 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.634 -9.459 -4.883 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.970 -8.968 -7.420 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.802 -7.328 -6.823 1.00 0.00 H new ATOM 804 N VAL A 59 9.061 -7.739 -4.922 1.00 0.00 N ATOM 805 CA VAL A 59 7.985 -6.799 -5.215 1.00 0.00 C ATOM 806 C VAL A 59 8.225 -5.459 -4.528 1.00 0.00 C ATOM 807 O VAL A 59 8.047 -5.329 -3.317 1.00 0.00 O ATOM 808 CB VAL A 59 6.619 -7.353 -4.771 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.525 -6.319 -4.992 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.301 -8.643 -5.511 1.00 0.00 C ATOM 0 H VAL A 59 9.517 -7.591 -4.022 1.00 0.00 H new ATOM 0 HA VAL A 59 7.976 -6.655 -6.295 1.00 0.00 H new ATOM 0 HB VAL A 59 6.666 -7.575 -3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.567 -6.729 -4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.748 -5.423 -4.412 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.475 -6.063 -6.050 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.332 -9.020 -5.185 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.273 -8.450 -6.583 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.070 -9.385 -5.296 1.00 0.00 H new ATOM 820 N TYR A 60 8.630 -4.464 -5.310 1.00 0.00 N ATOM 821 CA TYR A 60 8.897 -3.133 -4.778 1.00 0.00 C ATOM 822 C TYR A 60 7.597 -2.368 -4.547 1.00 0.00 C ATOM 823 O TYR A 60 6.516 -2.835 -4.907 1.00 0.00 O ATOM 824 CB TYR A 60 9.800 -2.350 -5.732 1.00 0.00 C ATOM 825 CG TYR A 60 11.234 -2.830 -5.739 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.534 -4.184 -5.833 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.289 -1.930 -5.650 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.842 -4.627 -5.838 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.600 -2.364 -5.657 1.00 0.00 C ATOM 830 CZ TYR A 60 13.872 -3.713 -5.751 1.00 0.00 C ATOM 831 OH TYR A 60 15.177 -4.149 -5.756 1.00 0.00 O ATOM 0 H TYR A 60 8.781 -4.554 -6.315 1.00 0.00 H new ATOM 0 HA TYR A 60 9.405 -3.248 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.397 -2.422 -6.742 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.780 -1.296 -5.455 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.730 -4.902 -5.903 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.080 -0.873 -5.574 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.057 -5.683 -5.910 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.408 -1.651 -5.589 1.00 0.00 H new ATOM 0 HH TYR A 60 15.779 -3.379 -5.689 1.00 0.00 H new ATOM 841 N CYS A 61 7.711 -1.189 -3.946 1.00 0.00 N ATOM 842 CA CYS A 61 6.547 -0.357 -3.666 1.00 0.00 C ATOM 843 C CYS A 61 5.512 -0.477 -4.782 1.00 0.00 C ATOM 844 O CYS A 61 5.834 -0.428 -5.969 1.00 0.00 O ATOM 845 CB CYS A 61 6.967 1.105 -3.500 1.00 0.00 C ATOM 846 SG CYS A 61 5.708 2.155 -2.706 1.00 0.00 S ATOM 0 H CYS A 61 8.598 -0.788 -3.643 1.00 0.00 H new ATOM 0 HA CYS A 61 6.096 -0.706 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.882 1.144 -2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.203 1.518 -4.481 1.00 0.00 H new ATOM 0 HG CYS A 61 6.143 2.553 -1.547 1.00 0.00 H new ATOM 851 N PRO A 62 4.239 -0.637 -4.392 1.00 0.00 N ATOM 852 CA PRO A 62 3.131 -0.767 -5.343 1.00 0.00 C ATOM 853 C PRO A 62 2.844 0.537 -6.080 1.00 0.00 C ATOM 854 O PRO A 62 1.907 0.619 -6.874 1.00 0.00 O ATOM 855 CB PRO A 62 1.945 -1.151 -4.456 1.00 0.00 C ATOM 856 CG PRO A 62 2.287 -0.609 -3.111 1.00 0.00 C ATOM 857 CD PRO A 62 3.783 -0.704 -2.994 1.00 0.00 C ATOM 0 HA PRO A 62 3.349 -1.494 -6.125 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.015 -0.723 -4.831 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.808 -2.232 -4.424 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.953 0.423 -3.010 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.797 -1.181 -2.323 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.192 0.112 -2.398 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.090 -1.634 -2.515 1.00 0.00 H new ATOM 865 N SER A 63 3.656 1.554 -5.811 1.00 0.00 N ATOM 866 CA SER A 63 3.488 2.856 -6.447 1.00 0.00 C ATOM 867 C SER A 63 4.366 2.973 -7.689 1.00 0.00 C ATOM 868 O SER A 63 4.032 3.684 -8.635 1.00 0.00 O ATOM 869 CB SER A 63 3.826 3.976 -5.461 1.00 0.00 C ATOM 870 OG SER A 63 5.229 4.133 -5.331 1.00 0.00 O ATOM 0 H SER A 63 4.437 1.502 -5.157 1.00 0.00 H new ATOM 0 HA SER A 63 2.446 2.952 -6.751 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.382 4.911 -5.802 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.390 3.752 -4.487 1.00 0.00 H new ATOM 0 HG SER A 63 5.547 3.611 -4.565 1.00 0.00 H new ATOM 876 N GLY A 64 5.494 2.268 -7.676 1.00 0.00 N ATOM 877 CA GLY A 64 6.404 2.305 -8.806 1.00 0.00 C ATOM 878 C GLY A 64 7.528 3.303 -8.611 1.00 0.00 C ATOM 879 O GLY A 64 8.040 3.867 -9.578 1.00 0.00 O ATOM 0 H GLY A 64 5.793 1.673 -6.904 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.826 1.312 -8.961 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.848 2.560 -9.708 1.00 0.00 H new ATOM 883 N GLU A 65 7.913 3.523 -7.358 1.00 0.00 N ATOM 884 CA GLU A 65 8.982 4.462 -7.041 1.00 0.00 C ATOM 885 C GLU A 65 10.167 3.743 -6.403 1.00 0.00 C ATOM 886 O GLU A 65 11.258 4.300 -6.287 1.00 0.00 O ATOM 887 CB GLU A 65 8.469 5.555 -6.101 1.00 0.00 C ATOM 888 CG GLU A 65 7.317 6.362 -6.677 1.00 0.00 C ATOM 889 CD GLU A 65 7.052 7.637 -5.901 1.00 0.00 C ATOM 890 OE1 GLU A 65 6.996 7.573 -4.655 1.00 0.00 O ATOM 891 OE2 GLU A 65 6.902 8.700 -6.540 1.00 0.00 O ATOM 0 H GLU A 65 7.500 3.064 -6.546 1.00 0.00 H new ATOM 0 HA GLU A 65 9.316 4.920 -7.972 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.148 5.097 -5.165 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.290 6.230 -5.860 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.537 6.612 -7.715 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.415 5.749 -6.681 1.00 0.00 H new ATOM 898 N LYS A 66 9.943 2.500 -5.989 1.00 0.00 N ATOM 899 CA LYS A 66 10.990 1.701 -5.363 1.00 0.00 C ATOM 900 C LYS A 66 11.486 2.363 -4.081 1.00 0.00 C ATOM 901 O LYS A 66 12.691 2.476 -3.855 1.00 0.00 O ATOM 902 CB LYS A 66 12.158 1.504 -6.332 1.00 0.00 C ATOM 903 CG LYS A 66 11.767 0.803 -7.621 1.00 0.00 C ATOM 904 CD LYS A 66 12.850 0.934 -8.679 1.00 0.00 C ATOM 905 CE LYS A 66 13.956 -0.090 -8.474 1.00 0.00 C ATOM 906 NZ LYS A 66 14.721 -0.339 -9.727 1.00 0.00 N ATOM 0 H LYS A 66 9.045 2.024 -6.076 1.00 0.00 H new ATOM 0 HA LYS A 66 10.568 0.729 -5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.587 2.477 -6.573 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.937 0.926 -5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.580 -0.252 -7.420 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.836 1.226 -7.998 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.411 0.804 -9.668 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.272 1.938 -8.647 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.636 0.260 -7.697 1.00 0.00 H new ATOM 0 HE3 LYS A 66 13.523 -1.026 -8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 15.465 -1.042 -9.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 14.078 -0.697 -10.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 15.155 0.549 -10.051 1.00 0.00 H new ATOM 920 N CYS A 67 10.550 2.798 -3.245 1.00 0.00 N ATOM 921 CA CYS A 67 10.891 3.448 -1.985 1.00 0.00 C ATOM 922 C CYS A 67 11.738 2.528 -1.110 1.00 0.00 C ATOM 923 O CYS A 67 11.330 1.423 -0.751 1.00 0.00 O ATOM 924 CB CYS A 67 9.620 3.853 -1.236 1.00 0.00 C ATOM 925 SG CYS A 67 8.350 4.626 -2.289 1.00 0.00 S ATOM 0 H CYS A 67 9.548 2.712 -3.417 1.00 0.00 H new ATOM 0 HA CYS A 67 11.472 4.342 -2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.194 2.969 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.887 4.546 -0.438 1.00 0.00 H new ATOM 0 HG CYS A 67 7.374 3.788 -2.478 1.00 0.00 H new ATOM 930 N PRO A 68 12.946 2.993 -0.760 1.00 0.00 N ATOM 931 CA PRO A 68 13.876 2.229 0.077 1.00 0.00 C ATOM 932 C PRO A 68 13.395 2.110 1.519 1.00 0.00 C ATOM 933 O PRO A 68 12.691 2.986 2.024 1.00 0.00 O ATOM 934 CB PRO A 68 15.168 3.047 0.010 1.00 0.00 C ATOM 935 CG PRO A 68 14.721 4.437 -0.290 1.00 0.00 C ATOM 936 CD PRO A 68 13.497 4.301 -1.153 1.00 0.00 C ATOM 0 HA PRO A 68 13.987 1.202 -0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.715 3.002 0.952 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.836 2.670 -0.765 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.493 4.980 0.627 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.502 4.995 -0.806 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.786 5.107 -0.972 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.748 4.329 -2.213 1.00 0.00 H new ATOM 944 N LEU A 69 13.779 1.023 2.178 1.00 0.00 N ATOM 945 CA LEU A 69 13.386 0.790 3.564 1.00 0.00 C ATOM 946 C LEU A 69 13.812 1.954 4.453 1.00 0.00 C ATOM 947 O LEU A 69 14.895 2.513 4.286 1.00 0.00 O ATOM 948 CB LEU A 69 14.004 -0.512 4.078 1.00 0.00 C ATOM 949 CG LEU A 69 13.183 -1.781 3.849 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.095 -2.993 3.730 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.178 -1.976 4.974 1.00 0.00 C ATOM 0 H LEU A 69 14.362 0.289 1.776 1.00 0.00 H new ATOM 0 HA LEU A 69 12.300 0.708 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.976 -0.642 3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.184 -0.408 5.148 1.00 0.00 H new ATOM 0 HG LEU A 69 12.634 -1.672 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.493 -3.887 3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.775 -2.856 2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.672 -3.106 4.648 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.602 -2.884 4.794 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.707 -2.063 5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.504 -1.121 5.012 1.00 0.00 H new ATOM 1041 N TRP A 76 11.930 -2.626 0.251 1.00 0.00 N ATOM 1042 CA TRP A 76 11.117 -3.656 0.889 1.00 0.00 C ATOM 1043 C TRP A 76 10.372 -4.483 -0.152 1.00 0.00 C ATOM 1044 O TRP A 76 9.695 -3.938 -1.023 1.00 0.00 O ATOM 1045 CB TRP A 76 10.121 -3.019 1.860 1.00 0.00 C ATOM 1046 CG TRP A 76 9.407 -1.833 1.286 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.901 -0.566 1.151 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.071 -1.802 0.774 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.951 0.250 0.584 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.820 -0.485 0.343 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.063 -2.760 0.634 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.603 -0.104 -0.216 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.855 -2.380 0.080 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.634 -1.061 -0.340 1.00 0.00 C ATOM 0 HA TRP A 76 11.782 -4.318 1.444 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.386 -3.767 2.158 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.650 -2.714 2.763 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.891 -0.252 1.446 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.069 1.242 0.376 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.225 -3.779 0.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.430 0.912 -0.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.068 -3.112 -0.031 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.680 -0.795 -0.770 1.00 0.00 H new ATOM 1065 N ALA A 77 10.502 -5.803 -0.057 1.00 0.00 N ATOM 1066 CA ALA A 77 9.839 -6.705 -0.989 1.00 0.00 C ATOM 1067 C ALA A 77 8.947 -7.699 -0.252 1.00 0.00 C ATOM 1068 O ALA A 77 9.374 -8.337 0.710 1.00 0.00 O ATOM 1069 CB ALA A 77 10.868 -7.442 -1.833 1.00 0.00 C ATOM 0 H ALA A 77 11.061 -6.270 0.657 1.00 0.00 H new ATOM 0 HA ALA A 77 9.207 -6.107 -1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.358 -8.112 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.460 -6.721 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.524 -8.021 -1.183 1.00 0.00 H new ATOM 1075 N PHE A 78 7.705 -7.824 -0.709 1.00 0.00 N ATOM 1076 CA PHE A 78 6.752 -8.739 -0.091 1.00 0.00 C ATOM 1077 C PHE A 78 7.364 -10.126 0.082 1.00 0.00 C ATOM 1078 O PHE A 78 8.159 -10.573 -0.745 1.00 0.00 O ATOM 1079 CB PHE A 78 5.480 -8.832 -0.937 1.00 0.00 C ATOM 1080 CG PHE A 78 4.635 -7.591 -0.885 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.983 -6.469 -1.620 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.493 -7.547 -0.102 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.207 -5.326 -1.576 1.00 0.00 C ATOM 1084 CE2 PHE A 78 2.713 -6.407 -0.054 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.071 -5.295 -0.791 1.00 0.00 C ATOM 0 H PHE A 78 7.335 -7.304 -1.505 1.00 0.00 H new ATOM 0 HA PHE A 78 6.497 -8.348 0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.755 -9.032 -1.973 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.887 -9.681 -0.596 1.00 0.00 H new ATOM 0 HD1 PHE A 78 5.871 -6.488 -2.234 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.209 -8.413 0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.489 -4.459 -2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 78 1.824 -6.386 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.464 -4.403 -0.753 1.00 0.00 H new ATOM 1095 N MET A 79 6.987 -10.802 1.162 1.00 0.00 N ATOM 1096 CA MET A 79 7.498 -12.139 1.444 1.00 0.00 C ATOM 1097 C MET A 79 6.467 -13.202 1.079 1.00 0.00 C ATOM 1098 O MET A 79 5.263 -12.984 1.216 1.00 0.00 O ATOM 1099 CB MET A 79 7.875 -12.263 2.921 1.00 0.00 C ATOM 1100 CG MET A 79 7.705 -13.668 3.476 1.00 0.00 C ATOM 1101 SD MET A 79 8.879 -14.042 4.792 1.00 0.00 S ATOM 1102 CE MET A 79 10.240 -14.724 3.848 1.00 0.00 C ATOM 0 H MET A 79 6.330 -10.446 1.856 1.00 0.00 H new ATOM 0 HA MET A 79 8.388 -12.297 0.835 1.00 0.00 H new ATOM 0 HB2 MET A 79 8.912 -11.953 3.050 1.00 0.00 H new ATOM 0 HB3 MET A 79 7.262 -11.575 3.503 1.00 0.00 H new ATOM 0 HG2 MET A 79 6.690 -13.784 3.856 1.00 0.00 H new ATOM 0 HG3 MET A 79 7.828 -14.390 2.669 1.00 0.00 H new ATOM 0 HE1 MET A 79 11.048 -15.004 4.524 1.00 0.00 H new ATOM 0 HE2 MET A 79 9.900 -15.605 3.304 1.00 0.00 H new ATOM 0 HE3 MET A 79 10.602 -13.978 3.140 1.00 0.00 H new ATOM 1112 N GLN A 80 6.947 -14.351 0.615 1.00 0.00 N ATOM 1113 CA GLN A 80 6.066 -15.447 0.230 1.00 0.00 C ATOM 1114 C GLN A 80 4.824 -15.484 1.115 1.00 0.00 C ATOM 1115 O GLN A 80 3.706 -15.638 0.626 1.00 0.00 O ATOM 1116 CB GLN A 80 6.809 -16.782 0.318 1.00 0.00 C ATOM 1117 CG GLN A 80 7.686 -17.070 -0.889 1.00 0.00 C ATOM 1118 CD GLN A 80 8.909 -16.176 -0.949 1.00 0.00 C ATOM 1119 OE1 GLN A 80 9.523 -15.875 0.076 1.00 0.00 O ATOM 1120 NE2 GLN A 80 9.271 -15.747 -2.152 1.00 0.00 N ATOM 0 H GLN A 80 7.941 -14.547 0.497 1.00 0.00 H new ATOM 0 HA GLN A 80 5.751 -15.281 -0.800 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.428 -16.786 1.215 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.082 -17.586 0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.004 -18.112 -0.862 1.00 0.00 H new ATOM 0 HG3 GLN A 80 7.100 -16.939 -1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 80 8.733 -16.021 -2.974 1.00 0.00 H new ATOM 0 HE22 GLN A 80 10.087 -15.143 -2.254 1.00 0.00 H new ATOM 1129 N GLY A 81 5.030 -15.342 2.421 1.00 0.00 N ATOM 1130 CA GLY A 81 3.918 -15.362 3.353 1.00 0.00 C ATOM 1131 C GLY A 81 2.865 -14.322 3.023 1.00 0.00 C ATOM 1132 O GLY A 81 1.762 -14.661 2.597 1.00 0.00 O ATOM 0 H GLY A 81 5.947 -15.214 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.461 -16.352 3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.291 -15.189 4.362 1.00 0.00 H new ATOM 1136 N GLU A 82 3.207 -13.053 3.222 1.00 0.00 N ATOM 1137 CA GLU A 82 2.282 -11.961 2.944 1.00 0.00 C ATOM 1138 C GLU A 82 1.785 -12.022 1.503 1.00 0.00 C ATOM 1139 O GLU A 82 0.580 -11.990 1.249 1.00 0.00 O ATOM 1140 CB GLU A 82 2.956 -10.612 3.206 1.00 0.00 C ATOM 1141 CG GLU A 82 1.991 -9.525 3.647 1.00 0.00 C ATOM 1142 CD GLU A 82 2.648 -8.161 3.733 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.191 -7.700 2.708 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.620 -7.556 4.825 1.00 0.00 O ATOM 0 H GLU A 82 4.117 -12.756 3.574 1.00 0.00 H new ATOM 0 HA GLU A 82 1.426 -12.067 3.610 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.720 -10.740 3.972 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.465 -10.288 2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.157 -9.479 2.947 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.576 -9.786 4.620 1.00 0.00 H new ATOM 1151 N ILE A 83 2.720 -12.109 0.563 1.00 0.00 N ATOM 1152 CA ILE A 83 2.378 -12.175 -0.852 1.00 0.00 C ATOM 1153 C ILE A 83 1.093 -12.966 -1.070 1.00 0.00 C ATOM 1154 O ILE A 83 0.283 -12.628 -1.933 1.00 0.00 O ATOM 1155 CB ILE A 83 3.509 -12.819 -1.675 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.757 -11.934 -1.647 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.054 -13.055 -3.108 1.00 0.00 C ATOM 1158 CD1 ILE A 83 5.928 -12.516 -2.407 1.00 0.00 C ATOM 0 H ILE A 83 3.721 -12.135 0.756 1.00 0.00 H new ATOM 0 HA ILE A 83 2.233 -11.149 -1.190 1.00 0.00 H new ATOM 0 HB ILE A 83 3.758 -13.782 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.510 -10.959 -2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.053 -11.769 -0.611 1.00 0.00 H new ATOM 0 HG21 ILE A 83 3.865 -13.511 -3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.190 -13.720 -3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.781 -12.104 -3.564 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.777 -11.835 -2.344 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.201 -13.478 -1.973 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.651 -12.655 -3.452 1.00 0.00 H new ATOM 1170 N ALA A 84 0.911 -14.020 -0.281 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.277 -14.857 -0.385 1.00 0.00 C ATOM 1172 C ALA A 84 -1.395 -14.336 0.512 1.00 0.00 C ATOM 1173 O ALA A 84 -2.562 -14.311 0.118 1.00 0.00 O ATOM 1174 CB ALA A 84 0.059 -16.298 -0.031 1.00 0.00 C ATOM 0 H ALA A 84 1.572 -14.314 0.438 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.628 -14.821 -1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.838 -16.912 -0.113 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.819 -16.673 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.437 -16.343 0.990 1.00 0.00 H new ATOM 1180 N THR A 85 -1.033 -13.922 1.722 1.00 0.00 N ATOM 1181 CA THR A 85 -2.005 -13.405 2.676 1.00 0.00 C ATOM 1182 C THR A 85 -2.858 -12.307 2.051 1.00 0.00 C ATOM 1183 O THR A 85 -4.072 -12.261 2.252 1.00 0.00 O ATOM 1184 CB THR A 85 -1.315 -12.848 3.936 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.689 -13.912 4.662 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.317 -12.136 4.832 1.00 0.00 C ATOM 0 H THR A 85 -0.072 -13.935 2.064 1.00 0.00 H new ATOM 0 HA THR A 85 -2.644 -14.241 2.960 1.00 0.00 H new ATOM 0 HB THR A 85 -0.559 -12.129 3.622 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.070 -14.257 4.147 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.807 -11.751 5.715 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.770 -11.309 4.286 1.00 0.00 H new ATOM 0 HG23 THR A 85 -3.093 -12.837 5.138 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.216 -11.425 1.292 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.917 -10.329 0.636 1.00 0.00 C ATOM 1196 C ILE A 86 -3.677 -10.819 -0.592 1.00 0.00 C ATOM 1197 O ILE A 86 -4.849 -10.491 -0.782 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.944 -9.212 0.212 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.228 -8.638 1.436 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.690 -8.116 -0.535 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.076 -7.948 1.103 1.00 0.00 C ATOM 0 H ILE A 86 -1.211 -11.448 1.116 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.624 -9.928 1.362 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.195 -9.636 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.889 -7.928 1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -1.033 -9.443 2.144 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.990 -7.334 -0.828 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.158 -8.536 -1.425 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.457 -7.692 0.113 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.529 -7.565 2.018 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.754 -8.660 0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.114 -7.121 0.419 1.00 0.00 H new ATOM 1213 N LEU A 87 -3.003 -11.607 -1.423 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.615 -12.145 -2.633 1.00 0.00 C ATOM 1215 C LEU A 87 -4.931 -12.846 -2.312 1.00 0.00 C ATOM 1216 O LEU A 87 -5.972 -12.528 -2.888 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.659 -13.120 -3.321 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.599 -12.494 -4.228 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.560 -13.529 -4.629 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.247 -11.880 -5.461 1.00 0.00 C ATOM 0 H LEU A 87 -2.033 -11.887 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.823 -11.313 -3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -2.152 -13.704 -2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.249 -13.819 -3.914 1.00 0.00 H new ATOM 0 HG LEU A 87 -1.096 -11.702 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.186 -13.065 -5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.074 -13.921 -3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -1.046 -14.344 -5.165 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.478 -11.439 -6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.776 -12.654 -6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.952 -11.107 -5.155 1.00 0.00 H new