USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 CYS SG : rot 46:sc= 0.5! USER MOD Set 1.2: A 39 HIS : no HD1:sc= -1.18 K(o=-0.55,f=-1.4) USER MOD Set 1.3: A 61 CYS SG : rot 48:sc= -0.484 USER MOD Set 1.4: A 63 SER OG : rot -92:sc= 0.366 USER MOD Set 1.5: A 67 CYS SG : rot 104:sc= 0.246 USER MOD Set 2.1: A 18 CYS SG : rot 23:sc= 1.4 USER MOD Set 2.2: A 21 CYS SG : rot 43:sc= 0.245 USER MOD Set 2.3: A 42 CYS SG : rot -72:sc= -1.41! USER MOD Set 2.4: A 45 CYS SG : rot 167:sc= -1.64! USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -150:sc= 0.28 USER MOD Single : A 22 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.78) USER MOD Single : A 32 GLN : amide:sc= -1.83! K(o=-1.8!,f=-3.1) USER MOD Single : A 35 SER OG : rot 136:sc= 0.139 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -170:sc= 0.649 (180deg=0.592) USER MOD Single : A 46 SER OG : rot 87:sc= -0.652 USER MOD Single : A 49 SER OG : rot 120:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.48 K(o=-2.5,f=-3.2!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 25:sc= 0.157 USER MOD Single : A 66 LYS NZ :NH3+ -163:sc= -0.0373 (180deg=-0.272) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.075 X(o=-0.075,f=0) USER MOD Single : A 85 THR OG1 : rot 64:sc= 0.417 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.633 7.769 3.861 1.00 0.00 N ATOM 184 CA CYS A 17 -7.265 6.998 2.796 1.00 0.00 C ATOM 185 C CYS A 17 -6.221 6.450 1.829 1.00 0.00 C ATOM 186 O CYS A 17 -5.090 6.935 1.778 1.00 0.00 O ATOM 187 CB CYS A 17 -8.273 7.865 2.040 1.00 0.00 C ATOM 188 SG CYS A 17 -9.589 8.542 3.078 1.00 0.00 S ATOM 0 HA CYS A 17 -7.789 6.157 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.742 8.688 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.722 7.271 1.244 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.389 9.262 2.349 1.00 0.00 H new ATOM 194 N CYS A 18 -6.607 5.434 1.063 1.00 0.00 N ATOM 195 CA CYS A 18 -5.705 4.817 0.099 1.00 0.00 C ATOM 196 C CYS A 18 -5.182 5.851 -0.895 1.00 0.00 C ATOM 197 O CYS A 18 -5.820 6.875 -1.137 1.00 0.00 O ATOM 198 CB CYS A 18 -6.418 3.690 -0.649 1.00 0.00 C ATOM 199 SG CYS A 18 -5.338 2.738 -1.765 1.00 0.00 S ATOM 0 H CYS A 18 -7.539 5.021 1.092 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.858 4.402 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.861 3.010 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.237 4.115 -1.229 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.102 2.857 -1.379 1.00 0.00 H new ATOM 204 N THR A 19 -4.015 5.574 -1.469 1.00 0.00 N ATOM 205 CA THR A 19 -3.405 6.478 -2.435 1.00 0.00 C ATOM 206 C THR A 19 -3.906 6.194 -3.847 1.00 0.00 C ATOM 207 O THR A 19 -4.130 7.115 -4.633 1.00 0.00 O ATOM 208 CB THR A 19 -1.869 6.368 -2.416 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.358 6.860 -1.172 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.255 7.152 -3.567 1.00 0.00 C ATOM 0 H THR A 19 -3.474 4.730 -1.281 1.00 0.00 H new ATOM 0 HA THR A 19 -3.693 7.489 -2.147 1.00 0.00 H new ATOM 0 HB THR A 19 -1.601 5.317 -2.529 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.463 7.234 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.170 7.059 -3.532 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.623 6.757 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.532 8.203 -3.480 1.00 0.00 H new ATOM 218 N ILE A 20 -4.080 4.915 -4.161 1.00 0.00 N ATOM 219 CA ILE A 20 -4.557 4.511 -5.478 1.00 0.00 C ATOM 220 C ILE A 20 -6.065 4.697 -5.598 1.00 0.00 C ATOM 221 O ILE A 20 -6.558 5.245 -6.585 1.00 0.00 O ATOM 222 CB ILE A 20 -4.207 3.041 -5.776 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.690 2.858 -5.846 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.861 2.594 -7.076 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.250 1.414 -5.756 1.00 0.00 C ATOM 0 H ILE A 20 -3.898 4.141 -3.522 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.056 5.150 -6.205 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.591 2.421 -4.966 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.324 3.283 -6.780 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.227 3.422 -5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.604 1.553 -7.273 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.943 2.691 -6.991 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.504 3.217 -7.896 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.163 1.361 -5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.586 0.990 -4.810 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.684 0.849 -6.581 1.00 0.00 H new ATOM 237 N CYS A 21 -6.795 4.241 -4.585 1.00 0.00 N ATOM 238 CA CYS A 21 -8.248 4.358 -4.575 1.00 0.00 C ATOM 239 C CYS A 21 -8.677 5.771 -4.189 1.00 0.00 C ATOM 240 O CYS A 21 -9.579 6.346 -4.799 1.00 0.00 O ATOM 241 CB CYS A 21 -8.855 3.345 -3.602 1.00 0.00 C ATOM 242 SG CYS A 21 -8.301 1.631 -3.871 1.00 0.00 S ATOM 0 H CYS A 21 -6.403 3.787 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.612 4.149 -5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.604 3.641 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.941 3.382 -3.687 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.019 1.618 -4.087 1.00 0.00 H new ATOM 247 N HIS A 22 -8.023 6.325 -3.173 1.00 0.00 N ATOM 248 CA HIS A 22 -8.336 7.671 -2.706 1.00 0.00 C ATOM 249 C HIS A 22 -9.767 7.745 -2.181 1.00 0.00 C ATOM 250 O HIS A 22 -10.491 8.699 -2.462 1.00 0.00 O ATOM 251 CB HIS A 22 -8.141 8.684 -3.835 1.00 0.00 C ATOM 252 CG HIS A 22 -6.747 9.224 -3.920 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.035 9.647 -2.818 1.00 0.00 N ATOM 254 CD2 HIS A 22 -5.932 9.409 -4.986 1.00 0.00 C ATOM 255 CE1 HIS A 22 -4.843 10.070 -3.201 1.00 0.00 C ATOM 256 NE2 HIS A 22 -4.756 9.935 -4.513 1.00 0.00 N ATOM 0 H HIS A 22 -7.274 5.863 -2.658 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.655 7.913 -1.890 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.398 8.212 -4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.835 9.512 -3.693 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.164 9.184 -6.016 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.072 10.459 -2.553 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.946 10.182 -5.082 1.00 0.00 H new ATOM 380 N PHE A 30 -4.283 -2.350 5.770 1.00 0.00 N ATOM 381 CA PHE A 30 -3.796 -1.921 4.464 1.00 0.00 C ATOM 382 C PHE A 30 -2.271 -1.878 4.439 1.00 0.00 C ATOM 383 O PHE A 30 -1.624 -1.798 5.484 1.00 0.00 O ATOM 384 CB PHE A 30 -4.362 -0.543 4.112 1.00 0.00 C ATOM 385 CG PHE A 30 -3.605 0.593 4.738 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.485 1.122 4.117 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.014 1.133 5.947 1.00 0.00 C ATOM 388 CE1 PHE A 30 -1.786 2.168 4.690 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.320 2.179 6.524 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.204 2.697 5.896 1.00 0.00 C ATOM 0 HA PHE A 30 -4.134 -2.645 3.723 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.354 -0.421 3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.403 -0.494 4.430 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.154 0.712 3.174 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.885 0.732 6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.914 2.571 4.196 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.650 2.592 7.466 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.659 3.514 6.347 1.00 0.00 H new ATOM 400 N VAL A 31 -1.703 -1.932 3.239 1.00 0.00 N ATOM 401 CA VAL A 31 -0.254 -1.899 3.076 1.00 0.00 C ATOM 402 C VAL A 31 0.269 -0.468 3.103 1.00 0.00 C ATOM 403 O VAL A 31 0.151 0.265 2.122 1.00 0.00 O ATOM 404 CB VAL A 31 0.178 -2.568 1.758 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.693 -2.557 1.625 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.362 -3.987 1.678 1.00 0.00 C ATOM 0 H VAL A 31 -2.224 -1.999 2.365 1.00 0.00 H new ATOM 0 HA VAL A 31 0.172 -2.454 3.912 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.240 -1.998 0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.979 -3.034 0.688 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.051 -1.528 1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.135 -3.102 2.459 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.047 -4.444 0.740 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.024 -4.571 2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.451 -3.965 1.723 1.00 0.00 H new ATOM 416 N GLN A 32 0.849 -0.077 4.234 1.00 0.00 N ATOM 417 CA GLN A 32 1.390 1.268 4.389 1.00 0.00 C ATOM 418 C GLN A 32 2.904 1.271 4.198 1.00 0.00 C ATOM 419 O GLN A 32 3.616 0.459 4.790 1.00 0.00 O ATOM 420 CB GLN A 32 1.037 1.828 5.768 1.00 0.00 C ATOM 421 CG GLN A 32 1.113 3.344 5.847 1.00 0.00 C ATOM 422 CD GLN A 32 2.539 3.858 5.821 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.334 3.563 6.714 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.871 4.633 4.795 1.00 0.00 N ATOM 0 H GLN A 32 0.956 -0.672 5.055 1.00 0.00 H new ATOM 0 HA GLN A 32 0.944 1.902 3.623 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.029 1.509 6.033 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.712 1.400 6.509 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.560 3.776 5.013 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.626 3.681 6.762 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.180 4.852 4.077 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.817 5.009 4.725 1.00 0.00 H new ATOM 433 N CYS A 33 3.389 2.188 3.369 1.00 0.00 N ATOM 434 CA CYS A 33 4.818 2.296 3.099 1.00 0.00 C ATOM 435 C CYS A 33 5.577 2.721 4.353 1.00 0.00 C ATOM 436 O CYS A 33 5.304 3.761 4.952 1.00 0.00 O ATOM 437 CB CYS A 33 5.071 3.300 1.972 1.00 0.00 C ATOM 438 SG CYS A 33 6.667 3.077 1.123 1.00 0.00 S ATOM 0 H CYS A 33 2.814 2.868 2.872 1.00 0.00 H new ATOM 0 HA CYS A 33 5.180 1.315 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.268 3.218 1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.027 4.309 2.382 1.00 0.00 H new ATOM 0 HG CYS A 33 6.847 1.816 0.862 1.00 0.00 H new ATOM 443 N PRO A 34 6.555 1.897 4.759 1.00 0.00 N ATOM 444 CA PRO A 34 7.375 2.166 5.945 1.00 0.00 C ATOM 445 C PRO A 34 8.319 3.345 5.740 1.00 0.00 C ATOM 446 O PRO A 34 8.962 3.808 6.683 1.00 0.00 O ATOM 447 CB PRO A 34 8.169 0.870 6.128 1.00 0.00 C ATOM 448 CG PRO A 34 8.226 0.265 4.768 1.00 0.00 C ATOM 449 CD PRO A 34 6.935 0.640 4.093 1.00 0.00 C ATOM 0 HA PRO A 34 6.768 2.435 6.809 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.168 1.069 6.515 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.680 0.203 6.838 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.082 0.642 4.209 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.335 -0.818 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.068 0.778 3.020 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.175 -0.130 4.224 1.00 0.00 H new ATOM 457 N SER A 35 8.398 3.828 4.505 1.00 0.00 N ATOM 458 CA SER A 35 9.267 4.952 4.177 1.00 0.00 C ATOM 459 C SER A 35 8.447 6.206 3.889 1.00 0.00 C ATOM 460 O SER A 35 8.817 7.310 4.291 1.00 0.00 O ATOM 461 CB SER A 35 10.141 4.612 2.968 1.00 0.00 C ATOM 462 OG SER A 35 11.312 5.410 2.945 1.00 0.00 O ATOM 0 H SER A 35 7.870 3.458 3.714 1.00 0.00 H new ATOM 0 HA SER A 35 9.908 5.147 5.037 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.416 3.558 2.999 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.574 4.766 2.050 1.00 0.00 H new ATOM 0 HG SER A 35 12.086 4.849 2.729 1.00 0.00 H new ATOM 468 N VAL A 36 7.330 6.029 3.190 1.00 0.00 N ATOM 469 CA VAL A 36 6.457 7.145 2.848 1.00 0.00 C ATOM 470 C VAL A 36 5.126 7.046 3.586 1.00 0.00 C ATOM 471 O VAL A 36 4.388 6.069 3.459 1.00 0.00 O ATOM 472 CB VAL A 36 6.188 7.204 1.333 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.427 8.471 0.974 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.494 7.120 0.557 1.00 0.00 C ATOM 0 H VAL A 36 7.009 5.123 2.850 1.00 0.00 H new ATOM 0 HA VAL A 36 6.973 8.056 3.153 1.00 0.00 H new ATOM 0 HB VAL A 36 5.572 6.348 1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.246 8.495 -0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.474 8.485 1.503 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.015 9.342 1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.285 7.163 -0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.137 7.955 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.997 6.182 0.791 1.00 0.00 H new ATOM 484 N PRO A 37 4.809 8.083 4.375 1.00 0.00 N ATOM 485 CA PRO A 37 3.565 8.138 5.148 1.00 0.00 C ATOM 486 C PRO A 37 2.338 8.313 4.260 1.00 0.00 C ATOM 487 O PRO A 37 1.248 7.847 4.592 1.00 0.00 O ATOM 488 CB PRO A 37 3.757 9.365 6.043 1.00 0.00 C ATOM 489 CG PRO A 37 4.725 10.224 5.305 1.00 0.00 C ATOM 490 CD PRO A 37 5.641 9.282 4.574 1.00 0.00 C ATOM 0 HA PRO A 37 3.387 7.215 5.700 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.814 9.885 6.210 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.144 9.084 7.023 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.208 10.885 4.609 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.285 10.859 5.991 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.975 9.702 3.625 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.535 9.059 5.156 1.00 0.00 H new ATOM 498 N SER A 38 2.522 8.989 3.130 1.00 0.00 N ATOM 499 CA SER A 38 1.429 9.228 2.196 1.00 0.00 C ATOM 500 C SER A 38 1.026 7.938 1.488 1.00 0.00 C ATOM 501 O SER A 38 -0.159 7.675 1.277 1.00 0.00 O ATOM 502 CB SER A 38 1.834 10.283 1.164 1.00 0.00 C ATOM 503 OG SER A 38 1.760 11.588 1.713 1.00 0.00 O ATOM 0 H SER A 38 3.418 9.381 2.840 1.00 0.00 H new ATOM 0 HA SER A 38 0.573 9.593 2.764 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.849 10.087 0.818 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.182 10.214 0.293 1.00 0.00 H new ATOM 0 HG SER A 38 2.025 12.244 1.035 1.00 0.00 H new ATOM 509 N HIS A 39 2.021 7.134 1.124 1.00 0.00 N ATOM 510 CA HIS A 39 1.771 5.870 0.441 1.00 0.00 C ATOM 511 C HIS A 39 0.849 4.978 1.268 1.00 0.00 C ATOM 512 O HIS A 39 1.232 4.487 2.330 1.00 0.00 O ATOM 513 CB HIS A 39 3.089 5.145 0.167 1.00 0.00 C ATOM 514 CG HIS A 39 3.776 5.604 -1.082 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.081 5.278 -1.387 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.332 6.367 -2.108 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.410 5.821 -2.545 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.365 6.488 -3.004 1.00 0.00 N ATOM 0 H HIS A 39 3.007 7.336 1.291 1.00 0.00 H new ATOM 0 HA HIS A 39 1.281 6.089 -0.508 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.758 5.292 1.015 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.897 4.075 0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.347 6.800 -2.204 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.369 5.735 -3.034 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.332 7.008 -3.881 1.00 0.00 H new ATOM 526 N LYS A 40 -0.367 4.774 0.774 1.00 0.00 N ATOM 527 CA LYS A 40 -1.344 3.942 1.465 1.00 0.00 C ATOM 528 C LYS A 40 -2.039 2.995 0.492 1.00 0.00 C ATOM 529 O LYS A 40 -3.098 3.313 -0.050 1.00 0.00 O ATOM 530 CB LYS A 40 -2.383 4.817 2.170 1.00 0.00 C ATOM 531 CG LYS A 40 -1.945 5.295 3.544 1.00 0.00 C ATOM 532 CD LYS A 40 -2.874 6.369 4.084 1.00 0.00 C ATOM 533 CE LYS A 40 -2.401 7.761 3.696 1.00 0.00 C ATOM 534 NZ LYS A 40 -3.538 8.710 3.538 1.00 0.00 N ATOM 0 H LYS A 40 -0.700 5.174 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.814 3.346 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.600 5.684 1.545 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.312 4.255 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.923 4.451 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.929 5.686 3.487 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.882 6.206 3.701 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.929 6.292 5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.717 8.137 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.841 7.707 2.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.195 9.595 3.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.261 8.286 2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.953 8.913 4.470 1.00 0.00 H new ATOM 548 N PHE A 41 -1.436 1.831 0.274 1.00 0.00 N ATOM 549 CA PHE A 41 -1.998 0.837 -0.634 1.00 0.00 C ATOM 550 C PHE A 41 -2.687 -0.281 0.142 1.00 0.00 C ATOM 551 O PHE A 41 -2.104 -0.871 1.052 1.00 0.00 O ATOM 552 CB PHE A 41 -0.900 0.254 -1.526 1.00 0.00 C ATOM 553 CG PHE A 41 0.221 1.213 -1.803 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.159 2.080 -2.883 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.338 1.250 -0.983 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.190 2.963 -3.140 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.372 2.132 -1.235 1.00 0.00 C ATOM 558 CZ PHE A 41 2.297 2.990 -2.314 1.00 0.00 C ATOM 0 H PHE A 41 -0.559 1.553 0.713 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.741 1.331 -1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.494 -0.639 -1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.341 -0.060 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.705 2.065 -3.531 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.401 0.582 -0.137 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.131 3.632 -3.986 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.237 2.150 -0.589 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.103 3.681 -2.512 1.00 0.00 H new ATOM 568 N CYS A 42 -3.931 -0.567 -0.224 1.00 0.00 N ATOM 569 CA CYS A 42 -4.702 -1.614 0.436 1.00 0.00 C ATOM 570 C CYS A 42 -4.411 -2.977 -0.184 1.00 0.00 C ATOM 571 O CYS A 42 -3.528 -3.111 -1.031 1.00 0.00 O ATOM 572 CB CYS A 42 -6.199 -1.308 0.345 1.00 0.00 C ATOM 573 SG CYS A 42 -6.757 -0.813 -1.317 1.00 0.00 S ATOM 0 H CYS A 42 -4.428 -0.088 -0.975 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.407 -1.642 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.759 -2.190 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.440 -0.512 1.050 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.331 0.387 -1.578 1.00 0.00 H new ATOM 578 N PHE A 43 -5.161 -3.988 0.245 1.00 0.00 N ATOM 579 CA PHE A 43 -4.984 -5.342 -0.267 1.00 0.00 C ATOM 580 C PHE A 43 -5.229 -5.390 -1.773 1.00 0.00 C ATOM 581 O PHE A 43 -4.396 -5.861 -2.548 1.00 0.00 O ATOM 582 CB PHE A 43 -5.932 -6.308 0.447 1.00 0.00 C ATOM 583 CG PHE A 43 -5.350 -6.903 1.697 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.553 -6.142 2.537 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.602 -8.224 2.033 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.016 -6.688 3.687 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.068 -8.775 3.182 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.275 -8.006 4.011 1.00 0.00 C ATOM 0 H PHE A 43 -5.897 -3.895 0.945 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.955 -5.645 -0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.853 -5.782 0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.202 -7.112 -0.237 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.349 -5.111 2.290 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.223 -8.829 1.389 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.394 -6.085 4.332 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.271 -9.806 3.432 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.858 -8.434 4.911 1.00 0.00 H new ATOM 598 N PRO A 44 -6.400 -4.892 -2.197 1.00 0.00 N ATOM 599 CA PRO A 44 -6.783 -4.867 -3.612 1.00 0.00 C ATOM 600 C PRO A 44 -5.956 -3.873 -4.419 1.00 0.00 C ATOM 601 O PRO A 44 -6.364 -3.441 -5.498 1.00 0.00 O ATOM 602 CB PRO A 44 -8.251 -4.435 -3.574 1.00 0.00 C ATOM 603 CG PRO A 44 -8.389 -3.673 -2.302 1.00 0.00 C ATOM 604 CD PRO A 44 -7.440 -4.315 -1.329 1.00 0.00 C ATOM 0 HA PRO A 44 -6.620 -5.830 -4.096 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.504 -3.817 -4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.918 -5.297 -3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.145 -2.621 -2.449 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.414 -3.713 -1.932 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.024 -3.586 -0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.934 -5.080 -0.731 1.00 0.00 H new ATOM 612 N CYS A 45 -4.791 -3.513 -3.891 1.00 0.00 N ATOM 613 CA CYS A 45 -3.905 -2.569 -4.562 1.00 0.00 C ATOM 614 C CYS A 45 -2.487 -3.125 -4.654 1.00 0.00 C ATOM 615 O CYS A 45 -1.742 -2.804 -5.579 1.00 0.00 O ATOM 616 CB CYS A 45 -3.893 -1.232 -3.818 1.00 0.00 C ATOM 617 SG CYS A 45 -5.111 -0.027 -4.436 1.00 0.00 S ATOM 0 H CYS A 45 -4.438 -3.861 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.281 -2.412 -5.573 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.083 -1.415 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.897 -0.796 -3.892 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.224 0.950 -3.586 1.00 0.00 H new ATOM 622 N SER A 46 -2.121 -3.960 -3.687 1.00 0.00 N ATOM 623 CA SER A 46 -0.791 -4.559 -3.656 1.00 0.00 C ATOM 624 C SER A 46 -0.701 -5.732 -4.627 1.00 0.00 C ATOM 625 O SER A 46 0.225 -5.815 -5.433 1.00 0.00 O ATOM 626 CB SER A 46 -0.452 -5.027 -2.240 1.00 0.00 C ATOM 627 OG SER A 46 0.190 -4.000 -1.504 1.00 0.00 O ATOM 0 H SER A 46 -2.726 -4.237 -2.914 1.00 0.00 H new ATOM 0 HA SER A 46 -0.071 -3.800 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.364 -5.332 -1.726 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.195 -5.903 -2.288 1.00 0.00 H new ATOM 0 HG SER A 46 -0.485 -3.432 -1.078 1.00 0.00 H new ATOM 633 N ARG A 47 -1.671 -6.638 -4.543 1.00 0.00 N ATOM 634 CA ARG A 47 -1.701 -7.808 -5.412 1.00 0.00 C ATOM 635 C ARG A 47 -1.357 -7.426 -6.849 1.00 0.00 C ATOM 636 O ARG A 47 -0.339 -7.858 -7.388 1.00 0.00 O ATOM 637 CB ARG A 47 -3.080 -8.469 -5.364 1.00 0.00 C ATOM 638 CG ARG A 47 -3.548 -8.800 -3.957 1.00 0.00 C ATOM 639 CD ARG A 47 -4.936 -9.421 -3.963 1.00 0.00 C ATOM 640 NE ARG A 47 -5.610 -9.269 -2.677 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.930 -9.281 -2.533 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.715 -9.438 -3.590 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.469 -9.137 -1.329 1.00 0.00 N ATOM 0 H ARG A 47 -2.446 -6.584 -3.882 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.954 -8.516 -5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.807 -7.807 -5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.055 -9.385 -5.954 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.843 -9.488 -3.490 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.557 -7.893 -3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.537 -8.956 -4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -4.858 -10.480 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.035 -9.147 -1.843 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.305 -9.550 -4.517 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.729 -9.447 -3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.869 -9.017 -0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.483 -9.146 -1.220 1.00 0.00 H new ATOM 657 N GLU A 48 -2.214 -6.616 -7.462 1.00 0.00 N ATOM 658 CA GLU A 48 -2.001 -6.179 -8.837 1.00 0.00 C ATOM 659 C GLU A 48 -0.534 -5.835 -9.077 1.00 0.00 C ATOM 660 O GLU A 48 -0.011 -6.029 -10.174 1.00 0.00 O ATOM 661 CB GLU A 48 -2.879 -4.966 -9.151 1.00 0.00 C ATOM 662 CG GLU A 48 -4.364 -5.284 -9.193 1.00 0.00 C ATOM 663 CD GLU A 48 -4.720 -6.263 -10.296 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.380 -5.989 -11.465 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.340 -7.302 -9.987 1.00 0.00 O ATOM 0 H GLU A 48 -3.062 -6.249 -7.029 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.277 -6.999 -9.499 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.702 -4.196 -8.400 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.578 -4.549 -10.112 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.671 -5.698 -8.232 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.926 -4.361 -9.336 1.00 0.00 H new ATOM 672 N SER A 49 0.124 -5.321 -8.042 1.00 0.00 N ATOM 673 CA SER A 49 1.530 -4.945 -8.141 1.00 0.00 C ATOM 674 C SER A 49 2.432 -6.158 -7.940 1.00 0.00 C ATOM 675 O SER A 49 3.513 -6.245 -8.523 1.00 0.00 O ATOM 676 CB SER A 49 1.865 -3.869 -7.106 1.00 0.00 C ATOM 677 OG SER A 49 1.325 -2.614 -7.483 1.00 0.00 O ATOM 0 H SER A 49 -0.294 -5.156 -7.126 1.00 0.00 H new ATOM 0 HA SER A 49 1.705 -4.546 -9.140 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.471 -4.161 -6.133 1.00 0.00 H new ATOM 0 HB3 SER A 49 2.947 -3.786 -7.000 1.00 0.00 H new ATOM 0 HG SER A 49 0.701 -2.306 -6.793 1.00 0.00 H new ATOM 683 N ILE A 50 1.980 -7.093 -7.110 1.00 0.00 N ATOM 684 CA ILE A 50 2.745 -8.302 -6.832 1.00 0.00 C ATOM 685 C ILE A 50 2.823 -9.198 -8.063 1.00 0.00 C ATOM 686 O ILE A 50 3.833 -9.862 -8.299 1.00 0.00 O ATOM 687 CB ILE A 50 2.132 -9.101 -5.667 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.087 -8.245 -4.400 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.926 -10.376 -5.424 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.318 -8.884 -3.265 1.00 0.00 C ATOM 0 H ILE A 50 1.088 -7.036 -6.619 1.00 0.00 H new ATOM 0 HA ILE A 50 3.749 -7.983 -6.554 1.00 0.00 H new ATOM 0 HB ILE A 50 1.111 -9.377 -5.932 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.106 -8.045 -4.070 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.635 -7.282 -4.638 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.481 -10.930 -4.598 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.910 -10.991 -6.324 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.956 -10.121 -5.176 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.328 -8.221 -2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.288 -9.059 -3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.783 -9.834 -3.000 1.00 0.00 H new ATOM 702 N LYS A 51 1.751 -9.211 -8.848 1.00 0.00 N ATOM 703 CA LYS A 51 1.697 -10.023 -10.058 1.00 0.00 C ATOM 704 C LYS A 51 2.426 -9.334 -11.207 1.00 0.00 C ATOM 705 O LYS A 51 3.188 -9.966 -11.938 1.00 0.00 O ATOM 706 CB LYS A 51 0.243 -10.293 -10.451 1.00 0.00 C ATOM 707 CG LYS A 51 -0.587 -10.898 -9.332 1.00 0.00 C ATOM 708 CD LYS A 51 -1.708 -11.768 -9.877 1.00 0.00 C ATOM 709 CE LYS A 51 -2.905 -10.932 -10.304 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.698 -11.603 -11.371 1.00 0.00 N ATOM 0 H LYS A 51 0.907 -8.668 -8.668 1.00 0.00 H new ATOM 0 HA LYS A 51 2.193 -10.972 -9.852 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.218 -9.358 -10.769 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.226 -10.965 -11.309 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.055 -11.494 -8.683 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.009 -10.101 -8.719 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.343 -12.343 -10.728 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.016 -12.485 -9.116 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.543 -10.744 -9.441 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.561 -9.962 -10.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.505 -11.002 -11.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.096 -11.759 -12.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.048 -12.517 -11.020 1.00 0.00 H new ATOM 724 N ALA A 52 2.188 -8.036 -11.361 1.00 0.00 N ATOM 725 CA ALA A 52 2.824 -7.262 -12.419 1.00 0.00 C ATOM 726 C ALA A 52 4.340 -7.249 -12.253 1.00 0.00 C ATOM 727 O ALA A 52 5.078 -7.546 -13.193 1.00 0.00 O ATOM 728 CB ALA A 52 2.281 -5.841 -12.433 1.00 0.00 C ATOM 0 H ALA A 52 1.558 -7.498 -10.766 1.00 0.00 H new ATOM 0 HA ALA A 52 2.592 -7.737 -13.372 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.765 -5.274 -13.228 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.205 -5.864 -12.607 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.483 -5.365 -11.474 1.00 0.00 H new ATOM 734 N GLN A 53 4.797 -6.903 -11.054 1.00 0.00 N ATOM 735 CA GLN A 53 6.226 -6.851 -10.768 1.00 0.00 C ATOM 736 C GLN A 53 6.825 -8.253 -10.725 1.00 0.00 C ATOM 737 O GLN A 53 7.699 -8.589 -11.522 1.00 0.00 O ATOM 738 CB GLN A 53 6.475 -6.137 -9.438 1.00 0.00 C ATOM 739 CG GLN A 53 6.353 -4.624 -9.527 1.00 0.00 C ATOM 740 CD GLN A 53 6.312 -3.960 -8.165 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.275 -3.319 -7.745 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.192 -4.111 -7.467 1.00 0.00 N ATOM 0 H GLN A 53 4.199 -6.655 -10.266 1.00 0.00 H new ATOM 0 HA GLN A 53 6.711 -6.293 -11.569 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.766 -6.507 -8.698 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.472 -6.392 -9.079 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.195 -4.228 -10.094 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.449 -4.368 -10.079 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.418 -4.651 -7.855 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.106 -3.687 -6.543 1.00 0.00 H new ATOM 751 N GLY A 54 6.347 -9.067 -9.789 1.00 0.00 N ATOM 752 CA GLY A 54 6.847 -10.423 -9.660 1.00 0.00 C ATOM 753 C GLY A 54 6.243 -11.154 -8.477 1.00 0.00 C ATOM 754 O GLY A 54 6.720 -11.026 -7.350 1.00 0.00 O ATOM 0 H GLY A 54 5.623 -8.812 -9.118 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.630 -10.976 -10.574 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.931 -10.398 -9.553 1.00 0.00 H new ATOM 758 N ALA A 55 5.189 -11.922 -8.733 1.00 0.00 N ATOM 759 CA ALA A 55 4.519 -12.675 -7.681 1.00 0.00 C ATOM 760 C ALA A 55 5.512 -13.532 -6.903 1.00 0.00 C ATOM 761 O ALA A 55 5.482 -13.573 -5.672 1.00 0.00 O ATOM 762 CB ALA A 55 3.419 -13.544 -8.272 1.00 0.00 C ATOM 0 H ALA A 55 4.781 -12.039 -9.660 1.00 0.00 H new ATOM 0 HA ALA A 55 4.071 -11.963 -6.988 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.927 -14.101 -7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.688 -12.912 -8.778 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.852 -14.242 -8.988 1.00 0.00 H new ATOM 768 N THR A 56 6.391 -14.218 -7.628 1.00 0.00 N ATOM 769 CA THR A 56 7.391 -15.075 -7.006 1.00 0.00 C ATOM 770 C THR A 56 8.676 -14.306 -6.723 1.00 0.00 C ATOM 771 O THR A 56 9.278 -14.452 -5.660 1.00 0.00 O ATOM 772 CB THR A 56 7.719 -16.291 -7.893 1.00 0.00 C ATOM 773 OG1 THR A 56 8.037 -15.857 -9.220 1.00 0.00 O ATOM 774 CG2 THR A 56 6.548 -17.260 -7.938 1.00 0.00 C ATOM 0 H THR A 56 6.430 -14.196 -8.647 1.00 0.00 H new ATOM 0 HA THR A 56 6.966 -15.425 -6.065 1.00 0.00 H new ATOM 0 HB THR A 56 8.579 -16.805 -7.463 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.246 -16.635 -9.777 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.803 -18.110 -8.570 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.327 -17.611 -6.930 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.673 -16.754 -8.346 1.00 0.00 H new ATOM 782 N GLY A 57 9.092 -13.484 -7.682 1.00 0.00 N ATOM 783 CA GLY A 57 10.303 -12.702 -7.516 1.00 0.00 C ATOM 784 C GLY A 57 10.142 -11.591 -6.497 1.00 0.00 C ATOM 785 O GLY A 57 9.369 -11.719 -5.548 1.00 0.00 O ATOM 0 H GLY A 57 8.612 -13.346 -8.571 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.116 -13.359 -7.207 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.588 -12.272 -8.476 1.00 0.00 H new ATOM 789 N GLU A 58 10.873 -10.499 -6.694 1.00 0.00 N ATOM 790 CA GLU A 58 10.808 -9.362 -5.782 1.00 0.00 C ATOM 791 C GLU A 58 9.683 -8.411 -6.179 1.00 0.00 C ATOM 792 O GLU A 58 9.343 -8.289 -7.356 1.00 0.00 O ATOM 793 CB GLU A 58 12.143 -8.614 -5.769 1.00 0.00 C ATOM 794 CG GLU A 58 12.528 -8.032 -7.119 1.00 0.00 C ATOM 795 CD GLU A 58 14.021 -7.807 -7.253 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.791 -8.748 -6.963 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.421 -6.692 -7.646 1.00 0.00 O ATOM 0 H GLU A 58 11.517 -10.377 -7.476 1.00 0.00 H new ATOM 0 HA GLU A 58 10.603 -9.742 -4.781 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.091 -7.808 -5.037 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.928 -9.295 -5.439 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.193 -8.704 -7.909 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.007 -7.085 -7.264 1.00 0.00 H new ATOM 804 N VAL A 59 9.108 -7.739 -5.187 1.00 0.00 N ATOM 805 CA VAL A 59 8.021 -6.798 -5.430 1.00 0.00 C ATOM 806 C VAL A 59 8.262 -5.479 -4.703 1.00 0.00 C ATOM 807 O VAL A 59 8.090 -5.388 -3.488 1.00 0.00 O ATOM 808 CB VAL A 59 6.666 -7.377 -4.982 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.563 -6.341 -5.141 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.340 -8.638 -5.768 1.00 0.00 C ATOM 0 H VAL A 59 9.377 -7.829 -4.207 1.00 0.00 H new ATOM 0 HA VAL A 59 7.994 -6.618 -6.505 1.00 0.00 H new ATOM 0 HB VAL A 59 6.735 -7.641 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.613 -6.768 -4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.793 -5.468 -4.530 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.491 -6.043 -6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.379 -9.034 -5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.290 -8.401 -6.831 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.117 -9.383 -5.598 1.00 0.00 H new ATOM 820 N TYR A 60 8.663 -4.460 -5.456 1.00 0.00 N ATOM 821 CA TYR A 60 8.930 -3.146 -4.883 1.00 0.00 C ATOM 822 C TYR A 60 7.630 -2.391 -4.623 1.00 0.00 C ATOM 823 O TYR A 60 6.542 -2.883 -4.920 1.00 0.00 O ATOM 824 CB TYR A 60 9.827 -2.333 -5.818 1.00 0.00 C ATOM 825 CG TYR A 60 11.256 -2.825 -5.866 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.541 -4.171 -6.062 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.320 -1.946 -5.713 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.845 -4.626 -6.106 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.627 -2.391 -5.757 1.00 0.00 C ATOM 830 CZ TYR A 60 13.885 -3.732 -5.953 1.00 0.00 C ATOM 831 OH TYR A 60 15.185 -4.180 -5.996 1.00 0.00 O ATOM 0 H TYR A 60 8.810 -4.519 -6.464 1.00 0.00 H new ATOM 0 HA TYR A 60 9.442 -3.289 -3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.408 -2.360 -6.824 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.821 -1.291 -5.498 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.729 -4.873 -6.182 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.122 -0.896 -5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.049 -5.675 -6.259 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.442 -1.693 -5.639 1.00 0.00 H new ATOM 0 HH TYR A 60 15.227 -5.014 -6.510 1.00 0.00 H new ATOM 841 N CYS A 61 7.753 -1.191 -4.066 1.00 0.00 N ATOM 842 CA CYS A 61 6.590 -0.365 -3.765 1.00 0.00 C ATOM 843 C CYS A 61 5.566 -0.434 -4.894 1.00 0.00 C ATOM 844 O CYS A 61 5.900 -0.334 -6.075 1.00 0.00 O ATOM 845 CB CYS A 61 7.015 1.087 -3.535 1.00 0.00 C ATOM 846 SG CYS A 61 5.860 2.046 -2.503 1.00 0.00 S ATOM 0 H CYS A 61 8.647 -0.769 -3.814 1.00 0.00 H new ATOM 0 HA CYS A 61 6.128 -0.750 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.999 1.096 -3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.118 1.581 -4.501 1.00 0.00 H new ATOM 0 HG CYS A 61 5.551 1.359 -1.444 1.00 0.00 H new ATOM 851 N PRO A 62 4.289 -0.608 -4.524 1.00 0.00 N ATOM 852 CA PRO A 62 3.190 -0.693 -5.491 1.00 0.00 C ATOM 853 C PRO A 62 2.913 0.642 -6.173 1.00 0.00 C ATOM 854 O PRO A 62 1.970 0.767 -6.954 1.00 0.00 O ATOM 855 CB PRO A 62 1.994 -1.113 -4.632 1.00 0.00 C ATOM 856 CG PRO A 62 2.324 -0.630 -3.262 1.00 0.00 C ATOM 857 CD PRO A 62 3.819 -0.734 -3.135 1.00 0.00 C ATOM 0 HA PRO A 62 3.414 -1.385 -6.303 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.069 -0.667 -4.997 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.855 -2.194 -4.648 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.991 0.398 -3.120 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.825 -1.234 -2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.224 0.054 -2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.120 -1.684 -2.694 1.00 0.00 H new ATOM 865 N SER A 63 3.741 1.637 -5.873 1.00 0.00 N ATOM 866 CA SER A 63 3.582 2.965 -6.456 1.00 0.00 C ATOM 867 C SER A 63 4.525 3.154 -7.641 1.00 0.00 C ATOM 868 O SER A 63 4.237 3.917 -8.562 1.00 0.00 O ATOM 869 CB SER A 63 3.847 4.042 -5.402 1.00 0.00 C ATOM 870 OG SER A 63 5.229 4.134 -5.103 1.00 0.00 O ATOM 0 H SER A 63 4.528 1.550 -5.230 1.00 0.00 H new ATOM 0 HA SER A 63 2.556 3.059 -6.812 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.485 5.005 -5.762 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.290 3.811 -4.494 1.00 0.00 H new ATOM 0 HG SER A 63 5.438 3.553 -4.342 1.00 0.00 H new ATOM 876 N GLY A 64 5.653 2.452 -7.609 1.00 0.00 N ATOM 877 CA GLY A 64 6.622 2.556 -8.685 1.00 0.00 C ATOM 878 C GLY A 64 7.729 3.543 -8.375 1.00 0.00 C ATOM 879 O GLY A 64 8.285 4.165 -9.280 1.00 0.00 O ATOM 0 H GLY A 64 5.914 1.813 -6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.057 1.575 -8.874 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.113 2.861 -9.600 1.00 0.00 H new ATOM 883 N GLU A 65 8.049 3.688 -7.093 1.00 0.00 N ATOM 884 CA GLU A 65 9.096 4.609 -6.667 1.00 0.00 C ATOM 885 C GLU A 65 10.279 3.851 -6.071 1.00 0.00 C ATOM 886 O GLU A 65 11.379 4.390 -5.948 1.00 0.00 O ATOM 887 CB GLU A 65 8.546 5.603 -5.643 1.00 0.00 C ATOM 888 CG GLU A 65 7.392 6.442 -6.167 1.00 0.00 C ATOM 889 CD GLU A 65 7.033 7.586 -5.239 1.00 0.00 C ATOM 890 OE1 GLU A 65 7.959 8.189 -4.656 1.00 0.00 O ATOM 891 OE2 GLU A 65 5.828 7.878 -5.095 1.00 0.00 O ATOM 0 H GLU A 65 7.599 3.180 -6.332 1.00 0.00 H new ATOM 0 HA GLU A 65 9.442 5.156 -7.544 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.215 5.056 -4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.351 6.266 -5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.654 6.842 -7.146 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.519 5.805 -6.307 1.00 0.00 H new ATOM 898 N LYS A 66 10.044 2.596 -5.703 1.00 0.00 N ATOM 899 CA LYS A 66 11.088 1.761 -5.120 1.00 0.00 C ATOM 900 C LYS A 66 11.600 2.362 -3.815 1.00 0.00 C ATOM 901 O LYS A 66 12.803 2.374 -3.555 1.00 0.00 O ATOM 902 CB LYS A 66 12.247 1.596 -6.106 1.00 0.00 C ATOM 903 CG LYS A 66 11.819 1.070 -7.465 1.00 0.00 C ATOM 904 CD LYS A 66 12.905 0.220 -8.102 1.00 0.00 C ATOM 905 CE LYS A 66 14.061 1.073 -8.601 1.00 0.00 C ATOM 906 NZ LYS A 66 13.658 1.935 -9.747 1.00 0.00 N ATOM 0 H LYS A 66 9.139 2.135 -5.798 1.00 0.00 H new ATOM 0 HA LYS A 66 10.658 0.783 -4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.741 2.559 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.983 0.916 -5.678 1.00 0.00 H new ATOM 0 HG2 LYS A 66 10.910 0.479 -7.357 1.00 0.00 H new ATOM 0 HG3 LYS A 66 11.579 1.907 -8.121 1.00 0.00 H new ATOM 0 HD2 LYS A 66 13.273 -0.505 -7.376 1.00 0.00 H new ATOM 0 HD3 LYS A 66 12.484 -0.346 -8.933 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.429 1.698 -7.788 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.885 0.427 -8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 14.508 2.277 -10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 13.073 1.384 -10.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 13.111 2.747 -9.395 1.00 0.00 H new ATOM 920 N CYS A 67 10.678 2.857 -2.996 1.00 0.00 N ATOM 921 CA CYS A 67 11.035 3.458 -1.716 1.00 0.00 C ATOM 922 C CYS A 67 11.895 2.506 -0.889 1.00 0.00 C ATOM 923 O CYS A 67 11.489 1.392 -0.558 1.00 0.00 O ATOM 924 CB CYS A 67 9.774 3.832 -0.935 1.00 0.00 C ATOM 925 SG CYS A 67 8.452 4.555 -1.960 1.00 0.00 S ATOM 0 H CYS A 67 9.678 2.854 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 67 11.612 4.361 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.389 2.941 -0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 67 10.041 4.542 -0.152 1.00 0.00 H new ATOM 0 HG CYS A 67 7.524 3.667 -2.161 1.00 0.00 H new ATOM 930 N PRO A 68 13.112 2.955 -0.547 1.00 0.00 N ATOM 931 CA PRO A 68 14.054 2.159 0.246 1.00 0.00 C ATOM 932 C PRO A 68 13.600 1.995 1.692 1.00 0.00 C ATOM 933 O PRO A 68 13.035 2.915 2.285 1.00 0.00 O ATOM 934 CB PRO A 68 15.348 2.974 0.181 1.00 0.00 C ATOM 935 CG PRO A 68 14.902 4.375 -0.064 1.00 0.00 C ATOM 936 CD PRO A 68 13.661 4.272 -0.907 1.00 0.00 C ATOM 0 HA PRO A 68 14.154 1.143 -0.137 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.913 2.895 1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.999 2.620 -0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.695 4.889 0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.676 4.947 -0.576 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.957 5.075 -0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.891 4.334 -1.971 1.00 0.00 H new ATOM 944 N LEU A 69 13.851 0.819 2.256 1.00 0.00 N ATOM 945 CA LEU A 69 13.468 0.534 3.635 1.00 0.00 C ATOM 946 C LEU A 69 13.869 1.679 4.559 1.00 0.00 C ATOM 947 O LEU A 69 15.004 2.155 4.519 1.00 0.00 O ATOM 948 CB LEU A 69 14.118 -0.768 4.107 1.00 0.00 C ATOM 949 CG LEU A 69 13.311 -2.045 3.870 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.234 -3.250 3.777 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.285 -2.241 4.977 1.00 0.00 C ATOM 0 H LEU A 69 14.318 0.047 1.780 1.00 0.00 H new ATOM 0 HA LEU A 69 12.384 0.426 3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.081 -0.872 3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.321 -0.683 5.175 1.00 0.00 H new ATOM 0 HG LEU A 69 12.780 -1.946 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.642 -4.150 3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.929 -3.113 2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.793 -3.353 4.707 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.720 -3.155 4.792 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.796 -2.318 5.937 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.604 -1.391 4.996 1.00 0.00 H new ATOM 1041 N TRP A 76 12.210 -2.759 0.247 1.00 0.00 N ATOM 1042 CA TRP A 76 11.391 -3.833 0.797 1.00 0.00 C ATOM 1043 C TRP A 76 10.668 -4.589 -0.312 1.00 0.00 C ATOM 1044 O TRP A 76 9.918 -4.001 -1.090 1.00 0.00 O ATOM 1045 CB TRP A 76 10.376 -3.270 1.793 1.00 0.00 C ATOM 1046 CG TRP A 76 9.720 -2.007 1.322 1.00 0.00 C ATOM 1047 CD1 TRP A 76 10.227 -0.741 1.400 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.435 -1.889 0.702 1.00 0.00 C ATOM 1049 NE1 TRP A 76 9.335 0.157 0.866 1.00 0.00 N ATOM 1050 CE2 TRP A 76 8.228 -0.522 0.430 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.440 -2.804 0.348 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 7.066 -0.052 -0.177 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 6.288 -2.335 -0.254 1.00 0.00 C ATOM 1054 CH2 TRP A 76 6.109 -0.970 -0.513 1.00 0.00 C ATOM 0 HA TRP A 76 12.050 -4.529 1.316 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.609 -4.021 1.983 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.877 -3.079 2.742 1.00 0.00 H new ATOM 0 HD1 TRP A 76 11.188 -0.484 1.820 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.474 1.166 0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.569 -3.859 0.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.925 1.000 -0.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.512 -3.033 -0.530 1.00 0.00 H new ATOM 0 HH2 TRP A 76 5.198 -0.636 -0.987 1.00 0.00 H new ATOM 1065 N ALA A 77 10.898 -5.896 -0.379 1.00 0.00 N ATOM 1066 CA ALA A 77 10.267 -6.733 -1.392 1.00 0.00 C ATOM 1067 C ALA A 77 9.384 -7.798 -0.751 1.00 0.00 C ATOM 1068 O ALA A 77 9.868 -8.667 -0.026 1.00 0.00 O ATOM 1069 CB ALA A 77 11.323 -7.381 -2.274 1.00 0.00 C ATOM 0 H ALA A 77 11.517 -6.399 0.257 1.00 0.00 H new ATOM 0 HA ALA A 77 9.634 -6.097 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.837 -8.003 -3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.910 -6.606 -2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.980 -7.999 -1.661 1.00 0.00 H new ATOM 1075 N PHE A 78 8.085 -7.726 -1.023 1.00 0.00 N ATOM 1076 CA PHE A 78 7.133 -8.684 -0.472 1.00 0.00 C ATOM 1077 C PHE A 78 7.765 -10.067 -0.347 1.00 0.00 C ATOM 1078 O PHE A 78 8.515 -10.499 -1.222 1.00 0.00 O ATOM 1079 CB PHE A 78 5.884 -8.758 -1.352 1.00 0.00 C ATOM 1080 CG PHE A 78 4.997 -7.551 -1.237 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.318 -6.374 -1.895 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.843 -7.593 -0.471 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.504 -5.262 -1.792 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.026 -6.484 -0.365 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.357 -5.317 -1.025 1.00 0.00 C ATOM 0 H PHE A 78 7.667 -7.014 -1.622 1.00 0.00 H new ATOM 0 HA PHE A 78 6.847 -8.343 0.523 1.00 0.00 H new ATOM 0 HB2 PHE A 78 6.188 -8.877 -2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.312 -9.646 -1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 78 6.215 -6.325 -2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.579 -8.502 0.049 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.765 -4.351 -2.311 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.128 -6.530 0.234 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.720 -4.449 -0.941 1.00 0.00 H new ATOM 1095 N MET A 79 7.455 -10.756 0.746 1.00 0.00 N ATOM 1096 CA MET A 79 7.991 -12.091 0.985 1.00 0.00 C ATOM 1097 C MET A 79 6.902 -13.149 0.840 1.00 0.00 C ATOM 1098 O MET A 79 5.718 -12.858 1.006 1.00 0.00 O ATOM 1099 CB MET A 79 8.614 -12.172 2.380 1.00 0.00 C ATOM 1100 CG MET A 79 9.749 -11.184 2.597 1.00 0.00 C ATOM 1101 SD MET A 79 11.333 -11.804 2.000 1.00 0.00 S ATOM 1102 CE MET A 79 12.226 -11.991 3.542 1.00 0.00 C ATOM 0 H MET A 79 6.836 -10.412 1.480 1.00 0.00 H new ATOM 0 HA MET A 79 8.762 -12.284 0.239 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.840 -11.993 3.126 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.987 -13.183 2.544 1.00 0.00 H new ATOM 0 HG2 MET A 79 9.514 -10.249 2.088 1.00 0.00 H new ATOM 0 HG3 MET A 79 9.829 -10.957 3.660 1.00 0.00 H new ATOM 0 HE1 MET A 79 13.228 -12.368 3.339 1.00 0.00 H new ATOM 0 HE2 MET A 79 12.296 -11.025 4.041 1.00 0.00 H new ATOM 0 HE3 MET A 79 11.697 -12.694 4.186 1.00 0.00 H new ATOM 1112 N GLN A 80 7.311 -14.374 0.528 1.00 0.00 N ATOM 1113 CA GLN A 80 6.368 -15.474 0.360 1.00 0.00 C ATOM 1114 C GLN A 80 5.198 -15.342 1.330 1.00 0.00 C ATOM 1115 O GLN A 80 4.044 -15.543 0.956 1.00 0.00 O ATOM 1116 CB GLN A 80 7.073 -16.815 0.572 1.00 0.00 C ATOM 1117 CG GLN A 80 8.139 -17.113 -0.470 1.00 0.00 C ATOM 1118 CD GLN A 80 7.569 -17.746 -1.724 1.00 0.00 C ATOM 1119 OE1 GLN A 80 7.625 -18.964 -1.899 1.00 0.00 O ATOM 1120 NE2 GLN A 80 7.017 -16.921 -2.605 1.00 0.00 N ATOM 0 H GLN A 80 8.288 -14.630 0.386 1.00 0.00 H new ATOM 0 HA GLN A 80 5.979 -15.433 -0.657 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.531 -16.823 1.561 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.330 -17.613 0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.651 -16.188 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 80 8.887 -17.779 -0.039 1.00 0.00 H new ATOM 0 HE21 GLN A 80 6.992 -15.918 -2.419 1.00 0.00 H new ATOM 0 HE22 GLN A 80 6.617 -17.290 -3.468 1.00 0.00 H new ATOM 1129 N GLY A 81 5.506 -15.001 2.578 1.00 0.00 N ATOM 1130 CA GLY A 81 4.470 -14.849 3.582 1.00 0.00 C ATOM 1131 C GLY A 81 3.424 -13.826 3.185 1.00 0.00 C ATOM 1132 O GLY A 81 2.284 -14.180 2.885 1.00 0.00 O ATOM 0 H GLY A 81 6.454 -14.827 2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.987 -15.812 3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.925 -14.551 4.527 1.00 0.00 H new ATOM 1136 N GLU A 82 3.812 -12.555 3.183 1.00 0.00 N ATOM 1137 CA GLU A 82 2.897 -11.478 2.822 1.00 0.00 C ATOM 1138 C GLU A 82 2.326 -11.695 1.424 1.00 0.00 C ATOM 1139 O GLU A 82 1.112 -11.646 1.223 1.00 0.00 O ATOM 1140 CB GLU A 82 3.612 -10.127 2.889 1.00 0.00 C ATOM 1141 CG GLU A 82 2.695 -8.971 3.251 1.00 0.00 C ATOM 1142 CD GLU A 82 3.403 -7.630 3.210 1.00 0.00 C ATOM 1143 OE1 GLU A 82 4.515 -7.529 3.768 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.844 -6.683 2.618 1.00 0.00 O ATOM 0 H GLU A 82 4.753 -12.246 3.427 1.00 0.00 H new ATOM 0 HA GLU A 82 2.074 -11.481 3.536 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.415 -10.186 3.623 1.00 0.00 H new ATOM 0 HB3 GLU A 82 4.077 -9.923 1.924 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.850 -8.953 2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 82 2.289 -9.133 4.250 1.00 0.00 H new ATOM 1151 N ILE A 83 3.210 -11.935 0.461 1.00 0.00 N ATOM 1152 CA ILE A 83 2.795 -12.159 -0.918 1.00 0.00 C ATOM 1153 C ILE A 83 1.517 -12.989 -0.979 1.00 0.00 C ATOM 1154 O ILE A 83 0.659 -12.763 -1.831 1.00 0.00 O ATOM 1155 CB ILE A 83 3.895 -12.871 -1.728 1.00 0.00 C ATOM 1156 CG1 ILE A 83 5.130 -11.976 -1.849 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.374 -13.255 -3.105 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.275 -12.623 -2.596 1.00 0.00 C ATOM 0 H ILE A 83 4.218 -11.979 0.611 1.00 0.00 H new ATOM 0 HA ILE A 83 2.610 -11.178 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 83 4.181 -13.782 -1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.851 -11.053 -2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.468 -11.701 -0.850 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.163 -13.757 -3.665 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.522 -13.926 -2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.064 -12.357 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.116 -11.931 -2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.581 -13.531 -2.077 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.954 -12.873 -3.607 1.00 0.00 H new ATOM 1170 N ALA A 84 1.397 -13.949 -0.068 1.00 0.00 N ATOM 1171 CA ALA A 84 0.222 -14.810 -0.016 1.00 0.00 C ATOM 1172 C ALA A 84 -0.846 -14.225 0.902 1.00 0.00 C ATOM 1173 O ALA A 84 -2.041 -14.313 0.616 1.00 0.00 O ATOM 1174 CB ALA A 84 0.611 -16.206 0.447 1.00 0.00 C ATOM 0 H ALA A 84 2.099 -14.150 0.644 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.195 -14.875 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.276 -16.838 0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.334 -16.632 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 84 1.055 -16.149 1.441 1.00 0.00 H new ATOM 1180 N THR A 85 -0.409 -13.629 2.007 1.00 0.00 N ATOM 1181 CA THR A 85 -1.328 -13.032 2.967 1.00 0.00 C ATOM 1182 C THR A 85 -2.312 -12.094 2.277 1.00 0.00 C ATOM 1183 O THR A 85 -3.502 -12.084 2.594 1.00 0.00 O ATOM 1184 CB THR A 85 -0.571 -12.251 4.058 1.00 0.00 C ATOM 1185 OG1 THR A 85 0.229 -13.148 4.837 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.542 -11.511 4.966 1.00 0.00 C ATOM 0 H THR A 85 0.576 -13.547 2.259 1.00 0.00 H new ATOM 0 HA THR A 85 -1.876 -13.852 3.431 1.00 0.00 H new ATOM 0 HB THR A 85 0.074 -11.520 3.570 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.920 -13.547 4.269 1.00 0.00 H new ATOM 0 HG21 THR A 85 -0.985 -10.967 5.728 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.129 -10.808 4.375 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.209 -12.227 5.446 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.808 -11.307 1.333 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.644 -10.366 0.597 1.00 0.00 C ATOM 1196 C ILE A 86 -3.351 -11.053 -0.567 1.00 0.00 C ATOM 1197 O ILE A 86 -4.581 -11.090 -0.626 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.819 -9.184 0.055 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.142 -8.437 1.206 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.705 -8.243 -0.746 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.091 -7.668 0.784 1.00 0.00 C ATOM 0 H ILE A 86 -0.825 -11.302 1.060 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.387 -9.988 1.299 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.045 -9.573 -0.606 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.858 -7.745 1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.867 -9.152 1.981 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -2.107 -7.413 -1.122 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.145 -8.783 -1.585 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.499 -7.858 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.519 -7.163 1.650 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.825 -8.358 0.367 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.181 -6.929 0.031 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.567 -11.599 -1.489 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.118 -12.288 -2.652 1.00 0.00 C ATOM 1215 C LEU A 87 -4.388 -13.048 -2.283 1.00 0.00 C ATOM 1216 O LEU A 87 -5.419 -12.910 -2.941 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.084 -13.253 -3.235 1.00 0.00 C ATOM 1218 CG LEU A 87 -0.976 -12.620 -4.078 1.00 0.00 C ATOM 1219 CD1 LEU A 87 0.052 -13.666 -4.481 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.564 -11.946 -5.310 1.00 0.00 C ATOM 0 H LEU A 87 -1.548 -11.579 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.370 -11.538 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.621 -13.798 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.607 -13.986 -3.849 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.476 -11.862 -3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.833 -13.197 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.495 -14.104 -3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.434 -14.447 -5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -0.762 -11.501 -5.899 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.089 -12.686 -5.914 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.262 -11.168 -5.001 1.00 0.00 H new