USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=22 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 27:sc= 0.882 USER MOD Set 1.2: A 35 SER OG : rot -136:sc= -0.198 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.16 X(o=-1.8,f=-1.6) USER MOD Set 1.4: A 61 CYS SG : rot 112:sc= -0.698 USER MOD Set 1.5: A 63 SER OG : rot -94:sc= 0.19 USER MOD Set 1.6: A 67 CYS SG : rot 104:sc= 0.201 USER MOD Set 2.1: A 18 CYS SG : rot 23:sc= 0.848 USER MOD Set 2.2: A 21 CYS SG : rot 38:sc= 0.18 USER MOD Set 2.3: A 42 CYS SG : rot -70:sc= -1.15! USER MOD Set 2.4: A 45 CYS SG : rot 106:sc= -1.75! USER MOD Single : A 17 CYS SG : rot 27:sc= 0.00743 USER MOD Single : A 19 THR OG1 : rot -150:sc= 0.143 USER MOD Single : A 22 HIS : no HD1:sc= -0.569 K(o=-0.57,f=-0.045) USER MOD Single : A 32 GLN : amide:sc= -1.77! X(o=-1.8!,f=-1.7) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -103:sc= 1.6 (180deg=-0.22) USER MOD Single : A 46 SER OG : rot -120:sc= -0.453 USER MOD Single : A 49 SER OG : rot 110:sc= -0.485 USER MOD Single : A 51 LYS NZ :NH3+ -160:sc= -0.0213 (180deg=-0.26) USER MOD Single : A 53 GLN : amide:sc= -4.28! C(o=-4.3!,f=-8.7!) 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+ -116:sc= 0.00371 (180deg=-0.0048) USER MOD Single : A 79 MET CE :methyl -177:sc= -3.43! (180deg=-3.52!) USER MOD Single : A 80 GLN : amide:sc= -0.793 X(o=-0.79,f=-0.8) USER MOD Single : A 85 THR OG1 : rot 71:sc= 0.0388 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.774 7.619 3.897 1.00 0.00 N ATOM 184 CA CYS A 17 -7.374 7.147 2.654 1.00 0.00 C ATOM 185 C CYS A 17 -6.310 6.587 1.716 1.00 0.00 C ATOM 186 O CYS A 17 -5.195 7.105 1.645 1.00 0.00 O ATOM 187 CB CYS A 17 -8.132 8.283 1.966 1.00 0.00 C ATOM 188 SG CYS A 17 -7.109 9.723 1.576 1.00 0.00 S ATOM 0 HA CYS A 17 -8.075 6.348 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.574 7.905 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.954 8.598 2.608 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.873 9.349 1.425 1.00 0.00 H new ATOM 194 N CYS A 18 -6.661 5.526 0.998 1.00 0.00 N ATOM 195 CA CYS A 18 -5.736 4.893 0.065 1.00 0.00 C ATOM 196 C CYS A 18 -5.181 5.912 -0.926 1.00 0.00 C ATOM 197 O CYS A 18 -5.802 6.942 -1.188 1.00 0.00 O ATOM 198 CB CYS A 18 -6.435 3.760 -0.689 1.00 0.00 C ATOM 199 SG CYS A 18 -5.319 2.750 -1.714 1.00 0.00 S ATOM 0 H CYS A 18 -7.580 5.086 1.044 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.906 4.481 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.935 3.113 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.210 4.186 -1.326 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.103 2.857 -1.267 1.00 0.00 H new ATOM 204 N THR A 19 -4.007 5.616 -1.475 1.00 0.00 N ATOM 205 CA THR A 19 -3.368 6.505 -2.437 1.00 0.00 C ATOM 206 C THR A 19 -3.864 6.233 -3.852 1.00 0.00 C ATOM 207 O THR A 19 -4.024 7.155 -4.652 1.00 0.00 O ATOM 208 CB THR A 19 -1.835 6.358 -2.405 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.314 6.917 -1.194 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.200 7.048 -3.602 1.00 0.00 C ATOM 0 H THR A 19 -3.480 4.767 -1.270 1.00 0.00 H new ATOM 0 HA THR A 19 -3.634 7.523 -2.152 1.00 0.00 H new ATOM 0 HB THR A 19 -1.593 5.296 -2.448 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.409 7.258 -1.354 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.117 6.931 -3.557 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.576 6.600 -4.522 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.451 8.109 -3.586 1.00 0.00 H new ATOM 218 N ILE A 20 -4.106 4.962 -4.155 1.00 0.00 N ATOM 219 CA ILE A 20 -4.586 4.569 -5.474 1.00 0.00 C ATOM 220 C ILE A 20 -6.092 4.773 -5.594 1.00 0.00 C ATOM 221 O ILE A 20 -6.580 5.301 -6.594 1.00 0.00 O ATOM 222 CB ILE A 20 -4.253 3.096 -5.779 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.737 2.899 -5.856 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.916 2.661 -7.077 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.310 1.452 -5.743 1.00 0.00 C ATOM 0 H ILE A 20 -3.977 4.187 -3.505 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.076 5.205 -6.197 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.641 2.476 -4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.373 3.304 -6.800 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.263 3.473 -5.060 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.671 1.618 -7.279 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.997 2.769 -6.988 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.556 3.283 -7.896 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.224 1.387 -5.806 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.643 1.048 -4.787 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.755 0.877 -6.555 1.00 0.00 H new ATOM 237 N CYS A 21 -6.825 4.353 -4.568 1.00 0.00 N ATOM 238 CA CYS A 21 -8.276 4.490 -4.557 1.00 0.00 C ATOM 239 C CYS A 21 -8.685 5.905 -4.158 1.00 0.00 C ATOM 240 O CYS A 21 -9.549 6.515 -4.790 1.00 0.00 O ATOM 241 CB CYS A 21 -8.897 3.477 -3.594 1.00 0.00 C ATOM 242 SG CYS A 21 -8.275 1.777 -3.799 1.00 0.00 S ATOM 0 H CYS A 21 -6.437 3.915 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.643 4.295 -5.565 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.707 3.801 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.978 3.476 -3.732 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.005 1.810 -4.073 1.00 0.00 H new ATOM 247 N HIS A 22 -8.059 6.422 -3.106 1.00 0.00 N ATOM 248 CA HIS A 22 -8.357 7.766 -2.623 1.00 0.00 C ATOM 249 C HIS A 22 -9.804 7.865 -2.151 1.00 0.00 C ATOM 250 O HIS A 22 -10.489 8.850 -2.424 1.00 0.00 O ATOM 251 CB HIS A 22 -8.095 8.796 -3.723 1.00 0.00 C ATOM 252 CG HIS A 22 -6.680 9.284 -3.762 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.014 9.568 -4.935 1.00 0.00 N ATOM 254 CD2 HIS A 22 -5.804 9.541 -2.762 1.00 0.00 C ATOM 255 CE1 HIS A 22 -4.789 9.977 -4.656 1.00 0.00 C ATOM 256 NE2 HIS A 22 -4.637 9.969 -3.344 1.00 0.00 N ATOM 0 H HIS A 22 -7.342 5.931 -2.571 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.702 7.975 -1.777 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.346 8.356 -4.688 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.760 9.647 -3.578 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.989 9.430 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.040 10.268 -5.377 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.789 10.237 -2.844 1.00 0.00 H new ATOM 380 N PHE A 30 -4.415 -2.574 5.487 1.00 0.00 N ATOM 381 CA PHE A 30 -3.879 -2.020 4.249 1.00 0.00 C ATOM 382 C PHE A 30 -2.356 -1.946 4.301 1.00 0.00 C ATOM 383 O PHE A 30 -1.762 -1.883 5.378 1.00 0.00 O ATOM 384 CB PHE A 30 -4.460 -0.627 3.996 1.00 0.00 C ATOM 385 CG PHE A 30 -3.766 0.461 4.764 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.586 1.015 4.295 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.294 0.929 5.957 1.00 0.00 C ATOM 388 CE1 PHE A 30 -1.945 2.016 4.999 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.658 1.931 6.665 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.482 2.474 6.187 1.00 0.00 C ATOM 0 HA PHE A 30 -4.165 -2.680 3.430 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.399 -0.405 2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.517 -0.630 4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.162 0.660 3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.212 0.506 6.337 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.026 2.440 4.622 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.081 2.289 7.592 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.983 3.255 6.741 1.00 0.00 H new ATOM 400 N VAL A 31 -1.728 -1.955 3.130 1.00 0.00 N ATOM 401 CA VAL A 31 -0.274 -1.889 3.040 1.00 0.00 C ATOM 402 C VAL A 31 0.213 -0.445 3.080 1.00 0.00 C ATOM 403 O VAL A 31 -0.063 0.338 2.171 1.00 0.00 O ATOM 404 CB VAL A 31 0.240 -2.558 1.751 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.759 -2.522 1.701 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.272 -3.987 1.653 1.00 0.00 C ATOM 0 H VAL A 31 -2.204 -2.007 2.229 1.00 0.00 H new ATOM 0 HA VAL A 31 0.122 -2.427 3.901 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.141 -2.001 0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.104 -2.999 0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.099 -1.487 1.722 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.164 -3.055 2.561 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.100 -4.445 0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.078 -4.559 2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.362 -3.983 1.639 1.00 0.00 H new ATOM 416 N GLN A 32 0.940 -0.101 4.138 1.00 0.00 N ATOM 417 CA GLN A 32 1.466 1.250 4.296 1.00 0.00 C ATOM 418 C GLN A 32 2.983 1.264 4.147 1.00 0.00 C ATOM 419 O GLN A 32 3.693 0.541 4.847 1.00 0.00 O ATOM 420 CB GLN A 32 1.070 1.818 5.660 1.00 0.00 C ATOM 421 CG GLN A 32 0.974 3.335 5.683 1.00 0.00 C ATOM 422 CD GLN A 32 2.324 4.003 5.854 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.072 3.689 6.780 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.645 4.930 4.958 1.00 0.00 N ATOM 0 H GLN A 32 1.178 -0.738 4.898 1.00 0.00 H new ATOM 0 HA GLN A 32 1.037 1.874 3.512 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.109 1.397 5.954 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.800 1.497 6.404 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.517 3.680 4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.316 3.641 6.496 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.995 5.159 4.206 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.542 5.412 5.022 1.00 0.00 H new ATOM 433 N CYS A 33 3.476 2.090 3.231 1.00 0.00 N ATOM 434 CA CYS A 33 4.909 2.198 2.988 1.00 0.00 C ATOM 435 C CYS A 33 5.656 2.525 4.279 1.00 0.00 C ATOM 436 O CYS A 33 5.325 3.470 4.995 1.00 0.00 O ATOM 437 CB CYS A 33 5.190 3.274 1.937 1.00 0.00 C ATOM 438 SG CYS A 33 6.657 2.943 0.909 1.00 0.00 S ATOM 0 H CYS A 33 2.903 2.696 2.644 1.00 0.00 H new ATOM 0 HA CYS A 33 5.263 1.236 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.319 3.370 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.320 4.232 2.439 1.00 0.00 H new ATOM 0 HG CYS A 33 6.868 1.661 0.853 1.00 0.00 H new ATOM 443 N PRO A 34 6.688 1.725 4.584 1.00 0.00 N ATOM 444 CA PRO A 34 7.504 1.909 5.787 1.00 0.00 C ATOM 445 C PRO A 34 8.370 3.162 5.715 1.00 0.00 C ATOM 446 O PRO A 34 8.913 3.612 6.724 1.00 0.00 O ATOM 447 CB PRO A 34 8.381 0.655 5.817 1.00 0.00 C ATOM 448 CG PRO A 34 8.459 0.214 4.397 1.00 0.00 C ATOM 449 CD PRO A 34 7.139 0.579 3.776 1.00 0.00 C ATOM 0 HA PRO A 34 6.890 2.038 6.679 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.370 0.873 6.219 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.944 -0.119 6.448 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.283 0.707 3.880 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.638 -0.859 4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.249 0.847 2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.431 -0.248 3.821 1.00 0.00 H new ATOM 457 N SER A 35 8.493 3.722 4.516 1.00 0.00 N ATOM 458 CA SER A 35 9.296 4.922 4.312 1.00 0.00 C ATOM 459 C SER A 35 8.409 6.120 3.985 1.00 0.00 C ATOM 460 O SER A 35 8.666 7.237 4.433 1.00 0.00 O ATOM 461 CB SER A 35 10.307 4.699 3.185 1.00 0.00 C ATOM 462 OG SER A 35 9.708 4.037 2.085 1.00 0.00 O ATOM 0 H SER A 35 8.047 3.364 3.671 1.00 0.00 H new ATOM 0 HA SER A 35 9.834 5.131 5.237 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.711 5.658 2.860 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.145 4.109 3.556 1.00 0.00 H new ATOM 0 HG SER A 35 10.306 3.330 1.764 1.00 0.00 H new ATOM 468 N VAL A 36 7.364 5.878 3.200 1.00 0.00 N ATOM 469 CA VAL A 36 6.438 6.935 2.813 1.00 0.00 C ATOM 470 C VAL A 36 5.137 6.842 3.603 1.00 0.00 C ATOM 471 O VAL A 36 4.421 5.842 3.552 1.00 0.00 O ATOM 472 CB VAL A 36 6.116 6.876 1.308 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.203 8.026 0.912 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.398 6.897 0.489 1.00 0.00 C ATOM 0 H VAL A 36 7.138 4.959 2.820 1.00 0.00 H new ATOM 0 HA VAL A 36 6.929 7.883 3.035 1.00 0.00 H new ATOM 0 HB VAL A 36 5.594 5.942 1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.986 7.968 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.272 7.962 1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.695 8.973 1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.153 6.855 -0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.948 7.814 0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.013 6.037 0.754 1.00 0.00 H new ATOM 484 N PRO A 37 4.822 7.909 4.352 1.00 0.00 N ATOM 485 CA PRO A 37 3.605 7.973 5.167 1.00 0.00 C ATOM 486 C PRO A 37 2.343 8.074 4.317 1.00 0.00 C ATOM 487 O PRO A 37 1.345 7.407 4.588 1.00 0.00 O ATOM 488 CB PRO A 37 3.798 9.248 5.992 1.00 0.00 C ATOM 489 CG PRO A 37 4.717 10.091 5.178 1.00 0.00 C ATOM 490 CD PRO A 37 5.629 9.136 4.461 1.00 0.00 C ATOM 0 HA PRO A 37 3.470 7.075 5.770 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.848 9.753 6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.226 9.026 6.969 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.160 10.704 4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.285 10.772 5.811 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.917 9.515 3.481 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.549 8.963 5.019 1.00 0.00 H new ATOM 498 N SER A 38 2.394 8.913 3.287 1.00 0.00 N ATOM 499 CA SER A 38 1.254 9.104 2.399 1.00 0.00 C ATOM 500 C SER A 38 0.882 7.798 1.703 1.00 0.00 C ATOM 501 O SER A 38 -0.290 7.429 1.635 1.00 0.00 O ATOM 502 CB SER A 38 1.566 10.180 1.357 1.00 0.00 C ATOM 503 OG SER A 38 0.395 10.569 0.659 1.00 0.00 O ATOM 0 H SER A 38 3.213 9.471 3.047 1.00 0.00 H new ATOM 0 HA SER A 38 0.406 9.428 3.002 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.006 11.048 1.847 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.306 9.803 0.651 1.00 0.00 H new ATOM 0 HG SER A 38 0.621 11.258 0.000 1.00 0.00 H new ATOM 509 N HIS A 39 1.891 7.103 1.187 1.00 0.00 N ATOM 510 CA HIS A 39 1.672 5.837 0.496 1.00 0.00 C ATOM 511 C HIS A 39 0.767 4.921 1.314 1.00 0.00 C ATOM 512 O HIS A 39 1.167 4.411 2.361 1.00 0.00 O ATOM 513 CB HIS A 39 3.007 5.144 0.222 1.00 0.00 C ATOM 514 CG HIS A 39 3.660 5.584 -1.052 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.957 5.255 -1.386 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.187 6.330 -2.078 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.254 5.781 -2.560 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.197 6.438 -3.002 1.00 0.00 N ATOM 0 H HIS A 39 2.867 7.395 1.234 1.00 0.00 H new ATOM 0 HA HIS A 39 1.180 6.049 -0.453 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.685 5.337 1.054 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.847 4.066 0.185 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.588 4.693 -0.815 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.199 6.760 -2.155 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.201 5.690 -3.072 1.00 0.00 H new ATOM 526 N LYS A 40 -0.453 4.716 0.831 1.00 0.00 N ATOM 527 CA LYS A 40 -1.415 3.861 1.516 1.00 0.00 C ATOM 528 C LYS A 40 -2.113 2.928 0.531 1.00 0.00 C ATOM 529 O LYS A 40 -3.218 3.212 0.069 1.00 0.00 O ATOM 530 CB LYS A 40 -2.452 4.712 2.251 1.00 0.00 C ATOM 531 CG LYS A 40 -2.005 5.159 3.632 1.00 0.00 C ATOM 532 CD LYS A 40 -2.901 6.256 4.181 1.00 0.00 C ATOM 533 CE LYS A 40 -2.362 7.637 3.844 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.942 8.166 2.578 1.00 0.00 N ATOM 0 H LYS A 40 -0.800 5.131 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.872 3.254 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.679 5.592 1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.377 4.142 2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.014 4.307 4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.977 5.518 3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.905 6.146 3.771 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.985 6.151 5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.586 8.323 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.277 7.591 3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.245 8.075 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.796 7.625 2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.190 9.168 2.702 1.00 0.00 H new ATOM 548 N PHE A 41 -1.461 1.814 0.215 1.00 0.00 N ATOM 549 CA PHE A 41 -2.019 0.840 -0.715 1.00 0.00 C ATOM 550 C PHE A 41 -2.684 -0.310 0.036 1.00 0.00 C ATOM 551 O PHE A 41 -2.058 -0.968 0.868 1.00 0.00 O ATOM 552 CB PHE A 41 -0.925 0.296 -1.636 1.00 0.00 C ATOM 553 CG PHE A 41 0.176 1.282 -1.905 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.066 2.200 -2.937 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.322 1.291 -1.125 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.078 3.107 -3.187 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.337 2.196 -1.370 1.00 0.00 C ATOM 558 CZ PHE A 41 2.214 3.106 -2.402 1.00 0.00 C ATOM 0 H PHE A 41 -0.546 1.564 0.589 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.775 1.343 -1.318 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.497 -0.601 -1.189 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.374 -0.003 -2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.821 2.207 -3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.423 0.582 -0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.981 3.816 -3.996 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.225 2.192 -0.756 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.005 3.816 -2.595 1.00 0.00 H new ATOM 568 N CYS A 42 -3.958 -0.546 -0.262 1.00 0.00 N ATOM 569 CA CYS A 42 -4.710 -1.614 0.385 1.00 0.00 C ATOM 570 C CYS A 42 -4.426 -2.958 -0.280 1.00 0.00 C ATOM 571 O CYS A 42 -3.668 -3.037 -1.247 1.00 0.00 O ATOM 572 CB CYS A 42 -6.209 -1.314 0.334 1.00 0.00 C ATOM 573 SG CYS A 42 -6.803 -0.768 -1.299 1.00 0.00 S ATOM 0 H CYS A 42 -4.491 -0.011 -0.948 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.393 -1.669 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.758 -2.209 0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.440 -0.543 1.069 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.356 0.428 -1.546 1.00 0.00 H new ATOM 578 N PHE A 43 -5.041 -4.013 0.245 1.00 0.00 N ATOM 579 CA PHE A 43 -4.855 -5.354 -0.296 1.00 0.00 C ATOM 580 C PHE A 43 -5.105 -5.373 -1.802 1.00 0.00 C ATOM 581 O PHE A 43 -4.264 -5.804 -2.591 1.00 0.00 O ATOM 582 CB PHE A 43 -5.793 -6.343 0.400 1.00 0.00 C ATOM 583 CG PHE A 43 -5.197 -6.972 1.627 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.437 -6.219 2.507 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.397 -8.315 1.900 1.00 0.00 C ATOM 586 CE1 PHE A 43 -3.887 -6.795 3.637 1.00 0.00 C ATOM 587 CE2 PHE A 43 -4.850 -8.897 3.028 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.095 -8.136 3.898 1.00 0.00 C ATOM 0 H PHE A 43 -5.672 -3.965 1.045 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.823 -5.652 -0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.712 -5.827 0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.068 -7.128 -0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.272 -5.170 2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.988 -8.915 1.223 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.295 -6.198 4.315 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.013 -9.946 3.229 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.668 -8.588 4.781 1.00 0.00 H new ATOM 598 N PRO A 44 -6.289 -4.893 -2.210 1.00 0.00 N ATOM 599 CA PRO A 44 -6.678 -4.843 -3.623 1.00 0.00 C ATOM 600 C PRO A 44 -5.878 -3.810 -4.408 1.00 0.00 C ATOM 601 O PRO A 44 -6.308 -3.351 -5.467 1.00 0.00 O ATOM 602 CB PRO A 44 -8.156 -4.448 -3.570 1.00 0.00 C ATOM 603 CG PRO A 44 -8.307 -3.720 -2.279 1.00 0.00 C ATOM 604 CD PRO A 44 -7.339 -4.362 -1.325 1.00 0.00 C ATOM 0 HA PRO A 44 -6.494 -5.790 -4.130 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.427 -3.816 -4.415 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.802 -5.325 -3.608 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.088 -2.659 -2.402 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.329 -3.794 -1.907 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.938 -3.640 -0.613 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.813 -5.153 -0.744 1.00 0.00 H new ATOM 612 N CYS A 45 -4.712 -3.448 -3.884 1.00 0.00 N ATOM 613 CA CYS A 45 -3.851 -2.468 -4.536 1.00 0.00 C ATOM 614 C CYS A 45 -2.413 -2.972 -4.609 1.00 0.00 C ATOM 615 O CYS A 45 -1.707 -2.725 -5.587 1.00 0.00 O ATOM 616 CB CYS A 45 -3.899 -1.136 -3.785 1.00 0.00 C ATOM 617 SG CYS A 45 -5.147 0.030 -4.418 1.00 0.00 S ATOM 0 H CYS A 45 -4.341 -3.819 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.217 -2.318 -5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.101 -1.332 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.917 -0.665 -3.839 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.149 0.084 -3.592 1.00 0.00 H new ATOM 622 N SER A 46 -1.986 -3.680 -3.568 1.00 0.00 N ATOM 623 CA SER A 46 -0.631 -4.215 -3.512 1.00 0.00 C ATOM 624 C SER A 46 -0.490 -5.433 -4.421 1.00 0.00 C ATOM 625 O SER A 46 0.506 -5.580 -5.129 1.00 0.00 O ATOM 626 CB SER A 46 -0.268 -4.593 -2.075 1.00 0.00 C ATOM 627 OG SER A 46 0.328 -3.502 -1.395 1.00 0.00 O ATOM 0 H SER A 46 -2.559 -3.896 -2.752 1.00 0.00 H new ATOM 0 HA SER A 46 0.053 -3.441 -3.861 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.164 -4.912 -1.542 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.418 -5.440 -2.081 1.00 0.00 H new ATOM 0 HG SER A 46 1.229 -3.752 -1.103 1.00 0.00 H new ATOM 633 N ARG A 47 -1.495 -6.302 -4.395 1.00 0.00 N ATOM 634 CA ARG A 47 -1.483 -7.507 -5.215 1.00 0.00 C ATOM 635 C ARG A 47 -1.171 -7.172 -6.670 1.00 0.00 C ATOM 636 O ARG A 47 -0.156 -7.609 -7.213 1.00 0.00 O ATOM 637 CB ARG A 47 -2.832 -8.224 -5.124 1.00 0.00 C ATOM 638 CG ARG A 47 -3.264 -8.531 -3.700 1.00 0.00 C ATOM 639 CD ARG A 47 -4.758 -8.802 -3.617 1.00 0.00 C ATOM 640 NE ARG A 47 -5.146 -9.972 -4.400 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.367 -10.157 -4.888 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.314 -9.254 -4.675 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.644 -11.248 -5.592 1.00 0.00 N ATOM 0 H ARG A 47 -2.327 -6.194 -3.815 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.702 -8.166 -4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.594 -7.608 -5.601 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.777 -9.156 -5.687 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.715 -9.397 -3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.009 -7.692 -3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.042 -8.952 -2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.305 -7.929 -3.974 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.441 -10.686 -4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.106 -8.414 -4.135 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.251 -9.399 -5.051 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.918 -11.945 -5.759 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.582 -11.389 -5.966 1.00 0.00 H new ATOM 657 N GLU A 48 -2.049 -6.394 -7.295 1.00 0.00 N ATOM 658 CA GLU A 48 -1.866 -6.002 -8.688 1.00 0.00 C ATOM 659 C GLU A 48 -0.396 -5.722 -8.986 1.00 0.00 C ATOM 660 O GLU A 48 0.067 -5.908 -10.111 1.00 0.00 O ATOM 661 CB GLU A 48 -2.707 -4.765 -9.007 1.00 0.00 C ATOM 662 CG GLU A 48 -4.204 -5.026 -8.995 1.00 0.00 C ATOM 663 CD GLU A 48 -5.012 -3.810 -9.405 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.862 -3.361 -10.561 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.794 -3.308 -8.571 1.00 0.00 O ATOM 0 H GLU A 48 -2.893 -6.023 -6.859 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.195 -6.829 -9.318 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.477 -3.983 -8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.421 -4.385 -9.988 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.430 -5.852 -9.669 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.506 -5.338 -7.995 1.00 0.00 H new ATOM 672 N SER A 49 0.333 -5.274 -7.969 1.00 0.00 N ATOM 673 CA SER A 49 1.749 -4.963 -8.122 1.00 0.00 C ATOM 674 C SER A 49 2.605 -6.206 -7.898 1.00 0.00 C ATOM 675 O SER A 49 3.613 -6.409 -8.575 1.00 0.00 O ATOM 676 CB SER A 49 2.161 -3.864 -7.141 1.00 0.00 C ATOM 677 OG SER A 49 1.792 -2.584 -7.625 1.00 0.00 O ATOM 0 H SER A 49 -0.034 -5.118 -7.030 1.00 0.00 H new ATOM 0 HA SER A 49 1.910 -4.610 -9.141 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.690 -4.040 -6.174 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.239 -3.899 -6.982 1.00 0.00 H new ATOM 0 HG SER A 49 1.061 -2.226 -7.079 1.00 0.00 H new ATOM 683 N ILE A 50 2.195 -7.035 -6.943 1.00 0.00 N ATOM 684 CA ILE A 50 2.923 -8.259 -6.630 1.00 0.00 C ATOM 685 C ILE A 50 2.923 -9.217 -7.817 1.00 0.00 C ATOM 686 O ILE A 50 3.868 -9.981 -8.012 1.00 0.00 O ATOM 687 CB ILE A 50 2.320 -8.974 -5.407 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.360 -8.058 -4.182 1.00 0.00 C ATOM 689 CG2 ILE A 50 3.068 -10.270 -5.130 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.618 -8.615 -2.987 1.00 0.00 C ATOM 0 H ILE A 50 1.363 -6.881 -6.373 1.00 0.00 H new ATOM 0 HA ILE A 50 3.948 -7.968 -6.402 1.00 0.00 H new ATOM 0 HB ILE A 50 1.279 -9.216 -5.622 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.399 -7.881 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.932 -7.091 -4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.630 -10.764 -4.263 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.993 -10.926 -5.997 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.117 -10.049 -4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.688 -7.913 -2.156 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.570 -8.766 -3.247 1.00 0.00 H new ATOM 0 HD13 ILE A 50 2.060 -9.568 -2.696 1.00 0.00 H new ATOM 702 N LYS A 51 1.857 -9.170 -8.608 1.00 0.00 N ATOM 703 CA LYS A 51 1.733 -10.031 -9.779 1.00 0.00 C ATOM 704 C LYS A 51 2.453 -9.424 -10.979 1.00 0.00 C ATOM 705 O LYS A 51 3.178 -10.115 -11.694 1.00 0.00 O ATOM 706 CB LYS A 51 0.258 -10.258 -10.117 1.00 0.00 C ATOM 707 CG LYS A 51 -0.570 -10.733 -8.935 1.00 0.00 C ATOM 708 CD LYS A 51 -1.725 -11.614 -9.382 1.00 0.00 C ATOM 709 CE LYS A 51 -2.983 -10.797 -9.636 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.566 -10.269 -8.372 1.00 0.00 N ATOM 0 H LYS A 51 1.065 -8.544 -8.460 1.00 0.00 H new ATOM 0 HA LYS A 51 2.197 -10.989 -9.545 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.166 -9.329 -10.497 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.186 -10.993 -10.919 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.065 -11.287 -8.244 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.957 -9.871 -8.391 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.447 -12.147 -10.291 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.926 -12.367 -8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.748 -9.967 -10.302 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.721 -11.416 -10.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.564 -10.021 -8.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.501 -10.995 -7.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.041 -9.422 -8.075 1.00 0.00 H new ATOM 724 N ALA A 52 2.249 -8.128 -11.192 1.00 0.00 N ATOM 725 CA ALA A 52 2.881 -7.428 -12.303 1.00 0.00 C ATOM 726 C ALA A 52 4.401 -7.453 -12.175 1.00 0.00 C ATOM 727 O ALA A 52 5.106 -7.819 -13.115 1.00 0.00 O ATOM 728 CB ALA A 52 2.379 -5.993 -12.378 1.00 0.00 C ATOM 0 H ALA A 52 1.651 -7.542 -10.610 1.00 0.00 H new ATOM 0 HA ALA A 52 2.612 -7.944 -13.225 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.860 -5.483 -13.212 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.299 -5.993 -12.526 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.618 -5.475 -11.449 1.00 0.00 H new ATOM 734 N GLN A 53 4.897 -7.061 -11.006 1.00 0.00 N ATOM 735 CA GLN A 53 6.334 -7.037 -10.756 1.00 0.00 C ATOM 736 C GLN A 53 6.896 -8.453 -10.681 1.00 0.00 C ATOM 737 O GLN A 53 7.734 -8.842 -11.494 1.00 0.00 O ATOM 738 CB GLN A 53 6.635 -6.287 -9.458 1.00 0.00 C ATOM 739 CG GLN A 53 6.525 -4.776 -9.589 1.00 0.00 C ATOM 740 CD GLN A 53 6.568 -4.070 -8.248 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.562 -3.430 -7.902 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.488 -4.181 -7.485 1.00 0.00 N ATOM 0 H GLN A 53 4.326 -6.756 -10.218 1.00 0.00 H new ATOM 0 HA GLN A 53 6.813 -6.518 -11.586 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.947 -6.627 -8.684 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.641 -6.542 -9.125 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.338 -4.409 -10.215 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.594 -4.526 -10.097 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.687 -4.721 -7.811 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.459 -3.726 -6.572 1.00 0.00 H new ATOM 751 N GLY A 54 6.430 -9.219 -9.700 1.00 0.00 N ATOM 752 CA GLY A 54 6.899 -10.583 -9.537 1.00 0.00 C ATOM 753 C GLY A 54 6.249 -11.282 -8.360 1.00 0.00 C ATOM 754 O GLY A 54 6.733 -11.193 -7.232 1.00 0.00 O ATOM 0 H GLY A 54 5.736 -8.920 -9.015 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.695 -11.146 -10.448 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.980 -10.578 -9.401 1.00 0.00 H new ATOM 758 N ALA A 55 5.148 -11.979 -8.622 1.00 0.00 N ATOM 759 CA ALA A 55 4.431 -12.697 -7.575 1.00 0.00 C ATOM 760 C ALA A 55 5.373 -13.594 -6.780 1.00 0.00 C ATOM 761 O ALA A 55 5.292 -13.666 -5.553 1.00 0.00 O ATOM 762 CB ALA A 55 3.300 -13.518 -8.178 1.00 0.00 C ATOM 0 H ALA A 55 4.733 -12.062 -9.550 1.00 0.00 H new ATOM 0 HA ALA A 55 4.007 -11.963 -6.890 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.773 -14.049 -7.385 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.605 -12.856 -8.695 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.710 -14.238 -8.886 1.00 0.00 H new ATOM 768 N THR A 56 6.268 -14.278 -7.486 1.00 0.00 N ATOM 769 CA THR A 56 7.225 -15.172 -6.847 1.00 0.00 C ATOM 770 C THR A 56 8.524 -14.444 -6.519 1.00 0.00 C ATOM 771 O THR A 56 9.115 -14.654 -5.461 1.00 0.00 O ATOM 772 CB THR A 56 7.541 -16.387 -7.739 1.00 0.00 C ATOM 773 OG1 THR A 56 6.325 -17.003 -8.178 1.00 0.00 O ATOM 774 CG2 THR A 56 8.388 -17.404 -6.988 1.00 0.00 C ATOM 0 H THR A 56 6.350 -14.230 -8.502 1.00 0.00 H new ATOM 0 HA THR A 56 6.764 -15.520 -5.923 1.00 0.00 H new ATOM 0 HB THR A 56 8.103 -16.037 -8.605 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.535 -17.774 -8.746 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.598 -18.253 -7.638 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.326 -16.941 -6.681 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.847 -17.747 -6.106 1.00 0.00 H new ATOM 782 N GLY A 57 8.963 -13.587 -7.435 1.00 0.00 N ATOM 783 CA GLY A 57 10.190 -12.840 -7.224 1.00 0.00 C ATOM 784 C GLY A 57 10.004 -11.678 -6.269 1.00 0.00 C ATOM 785 O GLY A 57 9.160 -11.730 -5.376 1.00 0.00 O ATOM 0 H GLY A 57 8.492 -13.396 -8.319 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.956 -13.509 -6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.553 -12.465 -8.181 1.00 0.00 H new ATOM 789 N GLU A 58 10.797 -10.627 -6.457 1.00 0.00 N ATOM 790 CA GLU A 58 10.717 -9.449 -5.602 1.00 0.00 C ATOM 791 C GLU A 58 9.589 -8.525 -6.053 1.00 0.00 C ATOM 792 O GLU A 58 9.142 -8.587 -7.199 1.00 0.00 O ATOM 793 CB GLU A 58 12.047 -8.692 -5.613 1.00 0.00 C ATOM 794 CG GLU A 58 12.465 -8.217 -6.994 1.00 0.00 C ATOM 795 CD GLU A 58 13.919 -7.792 -7.050 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.465 -7.408 -5.994 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.512 -7.844 -8.147 1.00 0.00 O ATOM 0 H GLU A 58 11.501 -10.568 -7.193 1.00 0.00 H new ATOM 0 HA GLU A 58 10.506 -9.783 -4.586 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.971 -7.831 -4.949 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.826 -9.338 -5.209 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.296 -9.016 -7.715 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.834 -7.380 -7.292 1.00 0.00 H new ATOM 804 N VAL A 59 9.134 -7.668 -5.144 1.00 0.00 N ATOM 805 CA VAL A 59 8.059 -6.731 -5.448 1.00 0.00 C ATOM 806 C VAL A 59 8.307 -5.379 -4.788 1.00 0.00 C ATOM 807 O VAL A 59 8.196 -5.242 -3.569 1.00 0.00 O ATOM 808 CB VAL A 59 6.694 -7.274 -4.986 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.590 -6.274 -5.295 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.407 -8.617 -5.638 1.00 0.00 C ATOM 0 H VAL A 59 9.493 -7.603 -4.191 1.00 0.00 H new ATOM 0 HA VAL A 59 8.043 -6.606 -6.531 1.00 0.00 H new ATOM 0 HB VAL A 59 6.727 -7.421 -3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.633 -6.674 -4.962 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.792 -5.337 -4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.553 -6.093 -6.369 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.439 -8.986 -5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.393 -8.500 -6.722 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.184 -9.330 -5.360 1.00 0.00 H new ATOM 820 N TYR A 60 8.641 -4.383 -5.600 1.00 0.00 N ATOM 821 CA TYR A 60 8.906 -3.041 -5.095 1.00 0.00 C ATOM 822 C TYR A 60 7.604 -2.287 -4.841 1.00 0.00 C ATOM 823 O TYR A 60 6.528 -2.729 -5.246 1.00 0.00 O ATOM 824 CB TYR A 60 9.774 -2.263 -6.085 1.00 0.00 C ATOM 825 CG TYR A 60 11.204 -2.750 -6.150 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.492 -4.102 -6.294 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.267 -1.859 -6.067 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.797 -4.552 -6.353 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.575 -2.300 -6.126 1.00 0.00 C ATOM 830 CZ TYR A 60 13.835 -3.647 -6.269 1.00 0.00 C ATOM 831 OH TYR A 60 15.136 -4.090 -6.328 1.00 0.00 O ATOM 0 H TYR A 60 8.735 -4.479 -6.611 1.00 0.00 H new ATOM 0 HA TYR A 60 9.440 -3.135 -4.150 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.330 -2.333 -7.078 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.770 -1.209 -5.808 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.682 -4.813 -6.361 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.067 -0.804 -5.954 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.003 -5.606 -6.464 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.390 -1.594 -6.061 1.00 0.00 H new ATOM 0 HH TYR A 60 15.745 -3.326 -6.256 1.00 0.00 H new ATOM 841 N CYS A 61 7.711 -1.146 -4.168 1.00 0.00 N ATOM 842 CA CYS A 61 6.544 -0.329 -3.859 1.00 0.00 C ATOM 843 C CYS A 61 5.511 -0.409 -4.980 1.00 0.00 C ATOM 844 O CYS A 61 5.835 -0.314 -6.164 1.00 0.00 O ATOM 845 CB CYS A 61 6.959 1.126 -3.636 1.00 0.00 C ATOM 846 SG CYS A 61 5.725 2.123 -2.740 1.00 0.00 S ATOM 0 H CYS A 61 8.594 -0.767 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 61 6.093 -0.715 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.897 1.144 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.152 1.590 -4.603 1.00 0.00 H new ATOM 0 HG CYS A 61 6.193 2.445 -1.571 1.00 0.00 H new ATOM 851 N PRO A 62 4.237 -0.587 -4.599 1.00 0.00 N ATOM 852 CA PRO A 62 3.131 -0.683 -5.557 1.00 0.00 C ATOM 853 C PRO A 62 2.843 0.648 -6.244 1.00 0.00 C ATOM 854 O PRO A 62 1.891 0.765 -7.016 1.00 0.00 O ATOM 855 CB PRO A 62 1.944 -1.103 -4.686 1.00 0.00 C ATOM 856 CG PRO A 62 2.283 -0.612 -3.321 1.00 0.00 C ATOM 857 CD PRO A 62 3.779 -0.708 -3.205 1.00 0.00 C ATOM 0 HA PRO A 62 3.351 -1.379 -6.366 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.014 -0.663 -5.045 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.809 -2.185 -4.695 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.946 0.415 -3.181 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.793 -1.215 -2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.185 0.086 -2.578 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.088 -1.654 -2.761 1.00 0.00 H new ATOM 865 N SER A 63 3.670 1.648 -5.958 1.00 0.00 N ATOM 866 CA SER A 63 3.502 2.971 -6.547 1.00 0.00 C ATOM 867 C SER A 63 4.427 3.154 -7.746 1.00 0.00 C ATOM 868 O SER A 63 4.118 3.901 -8.674 1.00 0.00 O ATOM 869 CB SER A 63 3.780 4.056 -5.504 1.00 0.00 C ATOM 870 OG SER A 63 5.172 4.240 -5.318 1.00 0.00 O ATOM 0 H SER A 63 4.463 1.567 -5.322 1.00 0.00 H new ATOM 0 HA SER A 63 2.471 3.061 -6.889 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.325 4.994 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.317 3.781 -4.556 1.00 0.00 H new ATOM 0 HG SER A 63 5.478 3.686 -4.570 1.00 0.00 H new ATOM 876 N GLY A 64 5.564 2.467 -7.719 1.00 0.00 N ATOM 877 CA GLY A 64 6.518 2.566 -8.808 1.00 0.00 C ATOM 878 C GLY A 64 7.619 3.568 -8.525 1.00 0.00 C ATOM 879 O GLY A 64 8.143 4.200 -9.442 1.00 0.00 O ATOM 0 H GLY A 64 5.842 1.843 -6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.960 1.586 -8.990 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.995 2.854 -9.720 1.00 0.00 H new ATOM 883 N GLU A 65 7.970 3.716 -7.251 1.00 0.00 N ATOM 884 CA GLU A 65 9.015 4.651 -6.850 1.00 0.00 C ATOM 885 C GLU A 65 10.204 3.910 -6.246 1.00 0.00 C ATOM 886 O GLU A 65 11.299 4.462 -6.128 1.00 0.00 O ATOM 887 CB GLU A 65 8.465 5.663 -5.844 1.00 0.00 C ATOM 888 CG GLU A 65 7.316 6.498 -6.385 1.00 0.00 C ATOM 889 CD GLU A 65 7.646 7.152 -7.713 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.731 7.759 -7.823 1.00 0.00 O ATOM 891 OE2 GLU A 65 6.817 7.055 -8.643 1.00 0.00 O ATOM 0 H GLU A 65 7.546 3.201 -6.479 1.00 0.00 H new ATOM 0 HA GLU A 65 9.354 5.182 -7.739 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.129 5.131 -4.954 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.271 6.328 -5.533 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.436 5.865 -6.504 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.058 7.269 -5.659 1.00 0.00 H new ATOM 898 N LYS A 66 9.982 2.657 -5.864 1.00 0.00 N ATOM 899 CA LYS A 66 11.034 1.839 -5.272 1.00 0.00 C ATOM 900 C LYS A 66 11.503 2.432 -3.947 1.00 0.00 C ATOM 901 O LYS A 66 12.703 2.577 -3.711 1.00 0.00 O ATOM 902 CB LYS A 66 12.216 1.716 -6.235 1.00 0.00 C ATOM 903 CG LYS A 66 11.819 1.262 -7.629 1.00 0.00 C ATOM 904 CD LYS A 66 12.944 1.479 -8.628 1.00 0.00 C ATOM 905 CE LYS A 66 13.915 0.308 -8.636 1.00 0.00 C ATOM 906 NZ LYS A 66 13.375 -0.855 -9.394 1.00 0.00 N ATOM 0 H LYS A 66 9.082 2.185 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 66 10.625 0.847 -5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.719 2.681 -6.305 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.937 1.010 -5.824 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.550 0.206 -7.606 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.933 1.809 -7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.526 1.613 -9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.480 2.396 -8.381 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.860 0.623 -9.079 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.128 0.006 -7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 13.239 -1.658 -8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 12.463 -0.597 -9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.045 -1.123 -10.143 1.00 0.00 H new ATOM 920 N CYS A 67 10.551 2.773 -3.086 1.00 0.00 N ATOM 921 CA CYS A 67 10.867 3.350 -1.784 1.00 0.00 C ATOM 922 C CYS A 67 11.646 2.358 -0.925 1.00 0.00 C ATOM 923 O CYS A 67 11.185 1.254 -0.635 1.00 0.00 O ATOM 924 CB CYS A 67 9.584 3.768 -1.063 1.00 0.00 C ATOM 925 SG CYS A 67 8.355 4.573 -2.140 1.00 0.00 S ATOM 0 H CYS A 67 9.553 2.660 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 67 11.488 4.231 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.131 2.887 -0.609 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.841 4.448 -0.251 1.00 0.00 H new ATOM 0 HG CYS A 67 7.399 3.735 -2.409 1.00 0.00 H new ATOM 930 N PRO A 68 12.856 2.760 -0.507 1.00 0.00 N ATOM 931 CA PRO A 68 13.724 1.923 0.325 1.00 0.00 C ATOM 932 C PRO A 68 13.184 1.754 1.741 1.00 0.00 C ATOM 933 O PRO A 68 12.274 2.473 2.159 1.00 0.00 O ATOM 934 CB PRO A 68 15.046 2.694 0.346 1.00 0.00 C ATOM 935 CG PRO A 68 14.661 4.112 0.098 1.00 0.00 C ATOM 936 CD PRO A 68 13.468 4.064 -0.815 1.00 0.00 C ATOM 0 HA PRO A 68 13.811 0.910 -0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.554 2.583 1.304 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.729 2.329 -0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.418 4.619 1.032 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.481 4.664 -0.360 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.780 4.887 -0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.761 4.133 -1.863 1.00 0.00 H new ATOM 944 N LEU A 69 13.748 0.802 2.475 1.00 0.00 N ATOM 945 CA LEU A 69 13.322 0.540 3.846 1.00 0.00 C ATOM 946 C LEU A 69 13.616 1.736 4.746 1.00 0.00 C ATOM 947 O LEU A 69 14.469 2.567 4.433 1.00 0.00 O ATOM 948 CB LEU A 69 14.024 -0.706 4.389 1.00 0.00 C ATOM 949 CG LEU A 69 13.403 -2.049 4.003 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.471 -3.129 3.924 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.318 -2.440 4.996 1.00 0.00 C ATOM 0 H LEU A 69 14.501 0.199 2.145 1.00 0.00 H new ATOM 0 HA LEU A 69 12.245 0.370 3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.058 -0.695 4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.049 -0.639 5.477 1.00 0.00 H new ATOM 0 HG LEU A 69 12.947 -1.947 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 69 14.010 -4.077 3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 69 15.212 -2.854 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.958 -3.231 4.894 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.887 -3.398 4.706 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.750 -2.524 5.993 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.538 -1.678 5.002 1.00 0.00 H new ATOM 1041 N TRP A 76 11.857 -2.616 0.287 1.00 0.00 N ATOM 1042 CA TRP A 76 11.052 -3.700 0.837 1.00 0.00 C ATOM 1043 C TRP A 76 10.381 -4.498 -0.276 1.00 0.00 C ATOM 1044 O TRP A 76 9.582 -3.962 -1.042 1.00 0.00 O ATOM 1045 CB TRP A 76 9.993 -3.143 1.791 1.00 0.00 C ATOM 1046 CG TRP A 76 9.281 -1.940 1.251 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.755 -0.660 1.205 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.968 -1.905 0.683 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.814 0.169 0.643 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.709 -0.571 0.313 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.985 -2.871 0.448 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.510 -0.181 -0.277 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.795 -2.482 -0.137 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.566 -1.147 -0.495 1.00 0.00 C ATOM 0 HA TRP A 76 11.714 -4.367 1.389 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.262 -3.923 2.006 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.468 -2.881 2.737 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.726 -0.346 1.558 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.921 1.173 0.495 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.153 -3.903 0.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.331 0.848 -0.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.028 -3.220 -0.321 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.626 -0.875 -0.952 1.00 0.00 H new ATOM 1065 N ALA A 77 10.712 -5.783 -0.358 1.00 0.00 N ATOM 1066 CA ALA A 77 10.139 -6.655 -1.376 1.00 0.00 C ATOM 1067 C ALA A 77 9.311 -7.768 -0.743 1.00 0.00 C ATOM 1068 O ALA A 77 9.841 -8.622 -0.031 1.00 0.00 O ATOM 1069 CB ALA A 77 11.240 -7.244 -2.246 1.00 0.00 C ATOM 0 H ALA A 77 11.373 -6.243 0.268 1.00 0.00 H new ATOM 0 HA ALA A 77 9.477 -6.056 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.798 -7.893 -3.002 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.788 -6.438 -2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.924 -7.823 -1.625 1.00 0.00 H new ATOM 1075 N PHE A 78 8.009 -7.753 -1.006 1.00 0.00 N ATOM 1076 CA PHE A 78 7.107 -8.760 -0.460 1.00 0.00 C ATOM 1077 C PHE A 78 7.704 -10.158 -0.599 1.00 0.00 C ATOM 1078 O PHE A 78 8.372 -10.463 -1.586 1.00 0.00 O ATOM 1079 CB PHE A 78 5.752 -8.700 -1.169 1.00 0.00 C ATOM 1080 CG PHE A 78 4.994 -7.431 -0.906 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.509 -7.148 0.361 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.766 -6.520 -1.925 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.810 -5.980 0.606 1.00 0.00 C ATOM 1084 CE2 PHE A 78 4.069 -5.351 -1.686 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.591 -5.080 -0.419 1.00 0.00 C ATOM 0 H PHE A 78 7.555 -7.054 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 78 6.965 -8.548 0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.908 -8.805 -2.243 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.146 -9.548 -0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.679 -7.847 1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 78 5.138 -6.726 -2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 78 3.436 -5.772 1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.898 -4.650 -2.489 1.00 0.00 H new ATOM 0 HZ PHE A 78 3.047 -4.166 -0.230 1.00 0.00 H new ATOM 1095 N MET A 79 7.459 -11.001 0.399 1.00 0.00 N ATOM 1096 CA MET A 79 7.971 -12.366 0.388 1.00 0.00 C ATOM 1097 C MET A 79 6.829 -13.376 0.430 1.00 0.00 C ATOM 1098 O MET A 79 5.715 -13.050 0.839 1.00 0.00 O ATOM 1099 CB MET A 79 8.910 -12.590 1.576 1.00 0.00 C ATOM 1100 CG MET A 79 8.203 -12.574 2.921 1.00 0.00 C ATOM 1101 SD MET A 79 8.194 -10.939 3.681 1.00 0.00 S ATOM 1102 CE MET A 79 6.440 -10.705 3.961 1.00 0.00 C ATOM 0 H MET A 79 6.910 -10.763 1.225 1.00 0.00 H new ATOM 0 HA MET A 79 8.527 -12.512 -0.538 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.417 -13.547 1.453 1.00 0.00 H new ATOM 0 HB3 MET A 79 9.680 -11.819 1.570 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.176 -12.916 2.791 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.692 -13.280 3.593 1.00 0.00 H new ATOM 0 HE1 MET A 79 6.267 -9.713 4.379 1.00 0.00 H new ATOM 0 HE2 MET A 79 5.905 -10.799 3.016 1.00 0.00 H new ATOM 0 HE3 MET A 79 6.079 -11.460 4.659 1.00 0.00 H new ATOM 1112 N GLN A 80 7.114 -14.603 0.006 1.00 0.00 N ATOM 1113 CA GLN A 80 6.109 -15.660 -0.006 1.00 0.00 C ATOM 1114 C GLN A 80 5.105 -15.468 1.126 1.00 0.00 C ATOM 1115 O GLN A 80 3.901 -15.638 0.936 1.00 0.00 O ATOM 1116 CB GLN A 80 6.778 -17.030 0.118 1.00 0.00 C ATOM 1117 CG GLN A 80 7.616 -17.409 -1.093 1.00 0.00 C ATOM 1118 CD GLN A 80 6.887 -17.178 -2.402 1.00 0.00 C ATOM 1119 OE1 GLN A 80 5.692 -17.449 -2.517 1.00 0.00 O ATOM 1120 NE2 GLN A 80 7.606 -16.673 -3.398 1.00 0.00 N ATOM 0 H GLN A 80 8.032 -14.890 -0.334 1.00 0.00 H new ATOM 0 HA GLN A 80 5.575 -15.609 -0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.412 -17.037 1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.010 -17.788 0.270 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.539 -16.828 -1.088 1.00 0.00 H new ATOM 0 HG3 GLN A 80 7.900 -18.459 -1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 80 8.594 -16.463 -3.258 1.00 0.00 H new ATOM 0 HE22 GLN A 80 7.170 -16.495 -4.303 1.00 0.00 H new ATOM 1129 N GLY A 81 5.608 -15.111 2.304 1.00 0.00 N ATOM 1130 CA GLY A 81 4.741 -14.902 3.448 1.00 0.00 C ATOM 1131 C GLY A 81 3.569 -13.995 3.129 1.00 0.00 C ATOM 1132 O GLY A 81 2.457 -14.468 2.893 1.00 0.00 O ATOM 0 H GLY A 81 6.601 -14.963 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 81 4.367 -15.864 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 81 5.320 -14.470 4.264 1.00 0.00 H new ATOM 1136 N GLU A 82 3.816 -12.689 3.125 1.00 0.00 N ATOM 1137 CA GLU A 82 2.771 -11.715 2.836 1.00 0.00 C ATOM 1138 C GLU A 82 2.226 -11.905 1.423 1.00 0.00 C ATOM 1139 O GLU A 82 1.016 -12.019 1.224 1.00 0.00 O ATOM 1140 CB GLU A 82 3.309 -10.292 2.999 1.00 0.00 C ATOM 1141 CG GLU A 82 2.249 -9.283 3.408 1.00 0.00 C ATOM 1142 CD GLU A 82 2.816 -8.144 4.233 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.537 -8.422 5.213 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.537 -6.974 3.897 1.00 0.00 O ATOM 0 H GLU A 82 4.731 -12.281 3.319 1.00 0.00 H new ATOM 0 HA GLU A 82 1.958 -11.872 3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.102 -10.296 3.747 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.759 -9.973 2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.774 -8.878 2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.472 -9.790 3.980 1.00 0.00 H new ATOM 1151 N ILE A 83 3.127 -11.939 0.447 1.00 0.00 N ATOM 1152 CA ILE A 83 2.737 -12.116 -0.946 1.00 0.00 C ATOM 1153 C ILE A 83 1.490 -12.988 -1.061 1.00 0.00 C ATOM 1154 O ILE A 83 0.641 -12.762 -1.923 1.00 0.00 O ATOM 1155 CB ILE A 83 3.871 -12.751 -1.772 1.00 0.00 C ATOM 1156 CG1 ILE A 83 5.082 -11.817 -1.817 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.388 -13.069 -3.179 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.246 -12.375 -2.606 1.00 0.00 C ATOM 0 H ILE A 83 4.132 -11.846 0.595 1.00 0.00 H new ATOM 0 HA ILE A 83 2.522 -11.124 -1.342 1.00 0.00 H new ATOM 0 HB ILE A 83 4.172 -13.683 -1.293 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.780 -10.865 -2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.410 -11.611 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.201 -13.517 -3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.553 -13.767 -3.128 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.064 -12.151 -3.669 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.069 -11.660 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.574 -13.312 -2.157 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.935 -12.555 -3.635 1.00 0.00 H new ATOM 1170 N ALA A 84 1.387 -13.982 -0.186 1.00 0.00 N ATOM 1171 CA ALA A 84 0.243 -14.885 -0.187 1.00 0.00 C ATOM 1172 C ALA A 84 -0.870 -14.362 0.715 1.00 0.00 C ATOM 1173 O ALA A 84 -2.050 -14.435 0.370 1.00 0.00 O ATOM 1174 CB ALA A 84 0.669 -16.278 0.250 1.00 0.00 C ATOM 0 H ALA A 84 2.082 -14.183 0.533 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.145 -14.939 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.196 -16.941 0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.424 -16.660 -0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 84 1.085 -16.232 1.257 1.00 0.00 H new ATOM 1180 N THR A 85 -0.487 -13.836 1.874 1.00 0.00 N ATOM 1181 CA THR A 85 -1.452 -13.303 2.828 1.00 0.00 C ATOM 1182 C THR A 85 -2.333 -12.240 2.182 1.00 0.00 C ATOM 1183 O THR A 85 -3.546 -12.214 2.392 1.00 0.00 O ATOM 1184 CB THR A 85 -0.750 -12.694 4.057 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.085 -13.722 4.800 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.751 -11.980 4.953 1.00 0.00 C ATOM 0 H THR A 85 0.485 -13.768 2.175 1.00 0.00 H new ATOM 0 HA THR A 85 -2.072 -14.139 3.151 1.00 0.00 H new ATOM 0 HB THR A 85 -0.017 -11.967 3.707 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.697 -14.034 4.299 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.232 -11.558 5.814 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.235 -11.180 4.393 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.504 -12.690 5.295 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.716 -11.364 1.395 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.446 -10.300 0.717 1.00 0.00 C ATOM 1196 C ILE A 86 -3.212 -10.839 -0.486 1.00 0.00 C ATOM 1197 O ILE A 86 -4.415 -10.612 -0.622 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.499 -9.179 0.249 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.756 -8.577 1.443 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.279 -8.103 -0.493 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.365 -7.641 1.048 1.00 0.00 C ATOM 0 H ILE A 86 -0.713 -11.371 1.212 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.152 -9.891 1.440 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.765 -9.606 -0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.467 -8.036 2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.347 -9.384 2.051 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.597 -7.317 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -2.767 -8.542 -1.363 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.033 -7.678 0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.847 -7.252 1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 86 1.097 -8.182 0.448 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.040 -6.813 0.466 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.508 -11.555 -1.356 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.122 -12.129 -2.548 1.00 0.00 C ATOM 1215 C LEU A 87 -4.465 -12.770 -2.214 1.00 0.00 C ATOM 1216 O LEU A 87 -5.470 -12.510 -2.877 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.190 -13.168 -3.176 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.143 -12.628 -4.150 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.200 -13.738 -4.589 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.816 -11.990 -5.357 1.00 0.00 C ATOM 0 H LEU A 87 -1.512 -11.752 -1.258 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.292 -11.324 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.673 -13.695 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.800 -13.904 -3.700 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.559 -11.863 -3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.539 -13.335 -5.282 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.308 -14.150 -3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.770 -14.525 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.055 -11.611 -6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.425 -12.734 -5.870 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.450 -11.167 -5.027 1.00 0.00 H new