USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 CYS SG : rot -87:sc= 0.175 USER MOD Set 1.2: A 35 SER OG : rot -135:sc= 0.0463 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -1.55 X(o=-1.4,f=-1.1) USER MOD Set 1.4: A 61 CYS SG : rot 115:sc=-0.00278! USER MOD Set 1.5: A 63 SER OG : rot -92:sc= 0.878 USER MOD Set 1.6: A 67 CYS SG : rot 118:sc= -0.893 USER MOD Set 2.1: A 18 CYS SG : rot 21:sc= 1.93 USER MOD Set 2.2: A 21 CYS SG : rot 54:sc= 0.346 USER MOD Set 2.3: A 42 CYS SG : rot -2:sc= -1.32! USER MOD Set 2.4: A 45 CYS SG : rot 165:sc= -0.69 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -160:sc= 0.0666 USER MOD Single : A 22 HIS : no HD1:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 32 GLN : amide:sc= -4.48! X(o=-4.5!,f=-4) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 86:sc= -0.491 USER MOD Single : A 49 SER OG : rot 100:sc= -0.322 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.68! C(o=-3.7!,f=-8.6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 17:sc= 0.0269 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.0638 X(o=-0.064,f=-0.52) USER MOD Single : A 85 THR OG1 : rot 70:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.845 7.774 3.845 1.00 0.00 N ATOM 184 CA CYS A 17 -7.448 7.100 2.701 1.00 0.00 C ATOM 185 C CYS A 17 -6.375 6.540 1.773 1.00 0.00 C ATOM 186 O CYS A 17 -5.229 6.989 1.788 1.00 0.00 O ATOM 187 CB CYS A 17 -8.351 8.066 1.932 1.00 0.00 C ATOM 188 SG CYS A 17 -9.916 8.431 2.760 1.00 0.00 S ATOM 0 HA CYS A 17 -8.049 6.271 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.812 8.999 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.562 7.645 0.949 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.609 9.257 2.034 1.00 0.00 H new ATOM 194 N CYS A 18 -6.754 5.553 0.967 1.00 0.00 N ATOM 195 CA CYS A 18 -5.825 4.929 0.033 1.00 0.00 C ATOM 196 C CYS A 18 -5.279 5.953 -0.958 1.00 0.00 C ATOM 197 O CYS A 18 -5.919 6.967 -1.238 1.00 0.00 O ATOM 198 CB CYS A 18 -6.515 3.791 -0.721 1.00 0.00 C ATOM 199 SG CYS A 18 -5.395 2.802 -1.763 1.00 0.00 S ATOM 0 H CYS A 18 -7.698 5.168 0.942 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.991 4.524 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.999 3.132 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.302 4.210 -1.348 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.171 2.955 -1.351 1.00 0.00 H new ATOM 204 N THR A 19 -4.090 5.680 -1.487 1.00 0.00 N ATOM 205 CA THR A 19 -3.456 6.577 -2.446 1.00 0.00 C ATOM 206 C THR A 19 -3.899 6.261 -3.870 1.00 0.00 C ATOM 207 O THR A 19 -4.057 7.162 -4.694 1.00 0.00 O ATOM 208 CB THR A 19 -1.920 6.489 -2.367 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.453 7.139 -1.179 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.278 7.130 -3.588 1.00 0.00 C ATOM 0 H THR A 19 -3.547 4.845 -1.268 1.00 0.00 H new ATOM 0 HA THR A 19 -3.768 7.589 -2.187 1.00 0.00 H new ATOM 0 HB THR A 19 -1.639 5.436 -2.339 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.504 7.362 -1.280 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.193 7.056 -3.510 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.613 6.615 -4.488 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.567 8.180 -3.642 1.00 0.00 H new ATOM 218 N ILE A 20 -4.100 4.978 -4.151 1.00 0.00 N ATOM 219 CA ILE A 20 -4.527 4.545 -5.476 1.00 0.00 C ATOM 220 C ILE A 20 -6.038 4.677 -5.637 1.00 0.00 C ATOM 221 O ILE A 20 -6.523 5.200 -6.640 1.00 0.00 O ATOM 222 CB ILE A 20 -4.118 3.086 -5.750 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.594 2.959 -5.793 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.733 2.599 -7.054 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.106 1.528 -5.779 1.00 0.00 C ATOM 0 H ILE A 20 -3.974 4.221 -3.479 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.029 5.194 -6.196 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.492 2.461 -4.939 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.222 3.452 -6.691 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.169 3.487 -4.939 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.435 1.566 -7.234 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.819 2.656 -6.988 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.386 3.225 -7.876 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.017 1.515 -5.811 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.448 1.036 -4.869 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.501 1.000 -6.647 1.00 0.00 H new ATOM 237 N CYS A 21 -6.777 4.201 -4.641 1.00 0.00 N ATOM 238 CA CYS A 21 -8.233 4.266 -4.670 1.00 0.00 C ATOM 239 C CYS A 21 -8.723 5.663 -4.298 1.00 0.00 C ATOM 240 O CYS A 21 -9.578 6.234 -4.975 1.00 0.00 O ATOM 241 CB CYS A 21 -8.830 3.233 -3.712 1.00 0.00 C ATOM 242 SG CYS A 21 -8.258 1.529 -4.006 1.00 0.00 S ATOM 0 H CYS A 21 -6.391 3.766 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.561 4.043 -5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.583 3.516 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.916 3.260 -3.797 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.958 1.500 -3.996 1.00 0.00 H new ATOM 247 N HIS A 22 -8.173 6.208 -3.217 1.00 0.00 N ATOM 248 CA HIS A 22 -8.553 7.539 -2.755 1.00 0.00 C ATOM 249 C HIS A 22 -10.031 7.583 -2.381 1.00 0.00 C ATOM 250 O HIS A 22 -10.732 8.544 -2.697 1.00 0.00 O ATOM 251 CB HIS A 22 -8.256 8.580 -3.835 1.00 0.00 C ATOM 252 CG HIS A 22 -8.056 9.963 -3.294 1.00 0.00 C ATOM 253 ND1 HIS A 22 -7.273 10.909 -3.921 1.00 0.00 N ATOM 254 CD2 HIS A 22 -8.543 10.557 -2.180 1.00 0.00 C ATOM 255 CE1 HIS A 22 -7.286 12.025 -3.214 1.00 0.00 C ATOM 256 NE2 HIS A 22 -8.050 11.838 -2.153 1.00 0.00 N ATOM 0 H HIS A 22 -7.464 5.749 -2.645 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.965 7.770 -1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.362 8.280 -4.382 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.078 8.594 -4.551 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.198 10.107 -1.448 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.761 12.936 -3.462 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -8.242 12.532 -1.431 1.00 0.00 H new ATOM 380 N PHE A 30 -4.640 -2.600 5.546 1.00 0.00 N ATOM 381 CA PHE A 30 -4.086 -1.998 4.339 1.00 0.00 C ATOM 382 C PHE A 30 -2.568 -1.880 4.437 1.00 0.00 C ATOM 383 O PHE A 30 -2.016 -1.718 5.525 1.00 0.00 O ATOM 384 CB PHE A 30 -4.702 -0.618 4.103 1.00 0.00 C ATOM 385 CG PHE A 30 -4.094 0.463 4.950 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.985 1.166 4.509 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.632 0.775 6.189 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.423 2.161 5.287 1.00 0.00 C ATOM 389 CE2 PHE A 30 -4.074 1.770 6.970 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.968 2.463 6.519 1.00 0.00 C ATOM 0 HA PHE A 30 -4.328 -2.645 3.496 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.587 -0.353 3.052 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.772 -0.667 4.304 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.554 0.934 3.546 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.496 0.235 6.548 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.558 2.702 4.931 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.503 2.005 7.933 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.530 3.240 7.129 1.00 0.00 H new ATOM 400 N VAL A 31 -1.898 -1.963 3.292 1.00 0.00 N ATOM 401 CA VAL A 31 -0.444 -1.865 3.247 1.00 0.00 C ATOM 402 C VAL A 31 0.010 -0.411 3.292 1.00 0.00 C ATOM 403 O VAL A 31 -0.605 0.460 2.677 1.00 0.00 O ATOM 404 CB VAL A 31 0.125 -2.531 1.980 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.645 -2.475 1.984 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.364 -3.967 1.868 1.00 0.00 C ATOM 0 H VAL A 31 -2.339 -2.098 2.382 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.064 -2.388 4.124 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.232 -1.981 1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.029 -2.950 1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.971 -1.435 2.013 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.026 -2.999 2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.048 -4.422 0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.038 -4.532 2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.453 -3.978 1.815 1.00 0.00 H new ATOM 416 N GLN A 32 1.091 -0.156 4.022 1.00 0.00 N ATOM 417 CA GLN A 32 1.628 1.194 4.147 1.00 0.00 C ATOM 418 C GLN A 32 3.141 1.197 3.957 1.00 0.00 C ATOM 419 O GLN A 32 3.848 0.350 4.503 1.00 0.00 O ATOM 420 CB GLN A 32 1.272 1.783 5.513 1.00 0.00 C ATOM 421 CG GLN A 32 2.081 3.018 5.872 1.00 0.00 C ATOM 422 CD GLN A 32 1.614 4.257 5.134 1.00 0.00 C ATOM 423 OE1 GLN A 32 0.468 4.685 5.279 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.500 4.842 4.336 1.00 0.00 N ATOM 0 H GLN A 32 1.612 -0.866 4.536 1.00 0.00 H new ATOM 0 HA GLN A 32 1.181 1.810 3.367 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.212 2.037 5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.426 1.023 6.279 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.013 3.192 6.946 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.132 2.838 5.644 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.439 4.454 4.245 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.241 5.679 3.814 1.00 0.00 H new ATOM 433 N CYS A 33 3.633 2.156 3.180 1.00 0.00 N ATOM 434 CA CYS A 33 5.062 2.271 2.916 1.00 0.00 C ATOM 435 C CYS A 33 5.826 2.597 4.196 1.00 0.00 C ATOM 436 O CYS A 33 5.510 3.547 4.913 1.00 0.00 O ATOM 437 CB CYS A 33 5.324 3.350 1.864 1.00 0.00 C ATOM 438 SG CYS A 33 6.827 3.074 0.873 1.00 0.00 S ATOM 0 H CYS A 33 3.062 2.866 2.721 1.00 0.00 H new ATOM 0 HA CYS A 33 5.414 1.312 2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.466 3.405 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.403 4.316 2.362 1.00 0.00 H new ATOM 0 HG CYS A 33 7.851 3.592 1.484 1.00 0.00 H new ATOM 443 N PRO A 34 6.858 1.792 4.491 1.00 0.00 N ATOM 444 CA PRO A 34 7.690 1.976 5.684 1.00 0.00 C ATOM 445 C PRO A 34 8.561 3.224 5.597 1.00 0.00 C ATOM 446 O PRO A 34 9.156 3.648 6.588 1.00 0.00 O ATOM 447 CB PRO A 34 8.559 0.716 5.707 1.00 0.00 C ATOM 448 CG PRO A 34 8.618 0.270 4.287 1.00 0.00 C ATOM 449 CD PRO A 34 7.293 0.641 3.682 1.00 0.00 C ATOM 0 HA PRO A 34 7.089 2.113 6.583 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.554 0.929 6.097 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.124 -0.053 6.346 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.438 0.756 3.759 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.790 -0.804 4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.392 0.905 2.629 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.581 -0.182 3.739 1.00 0.00 H new ATOM 457 N SER A 35 8.633 3.808 4.405 1.00 0.00 N ATOM 458 CA SER A 35 9.435 5.006 4.188 1.00 0.00 C ATOM 459 C SER A 35 8.545 6.212 3.904 1.00 0.00 C ATOM 460 O SER A 35 8.819 7.322 4.362 1.00 0.00 O ATOM 461 CB SER A 35 10.407 4.791 3.026 1.00 0.00 C ATOM 462 OG SER A 35 9.773 4.127 1.947 1.00 0.00 O ATOM 0 H SER A 35 8.146 3.471 3.575 1.00 0.00 H new ATOM 0 HA SER A 35 10.004 5.202 5.097 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.794 5.753 2.689 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.261 4.206 3.366 1.00 0.00 H new ATOM 0 HG SER A 35 10.358 3.416 1.612 1.00 0.00 H new ATOM 468 N VAL A 36 7.477 5.986 3.146 1.00 0.00 N ATOM 469 CA VAL A 36 6.544 7.052 2.801 1.00 0.00 C ATOM 470 C VAL A 36 5.245 6.921 3.587 1.00 0.00 C ATOM 471 O VAL A 36 4.517 5.935 3.473 1.00 0.00 O ATOM 472 CB VAL A 36 6.222 7.051 1.295 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.364 8.254 0.931 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.505 7.034 0.477 1.00 0.00 C ATOM 0 H VAL A 36 7.236 5.074 2.759 1.00 0.00 H new ATOM 0 HA VAL A 36 7.029 7.993 3.060 1.00 0.00 H new ATOM 0 HB VAL A 36 5.657 6.148 1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.147 8.236 -0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.430 8.218 1.492 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.900 9.171 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.259 7.033 -0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.098 7.918 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.078 6.138 0.717 1.00 0.00 H new ATOM 484 N PRO A 37 4.943 7.940 4.406 1.00 0.00 N ATOM 485 CA PRO A 37 3.729 7.964 5.227 1.00 0.00 C ATOM 486 C PRO A 37 2.466 8.134 4.390 1.00 0.00 C ATOM 487 O PRO A 37 1.427 7.545 4.689 1.00 0.00 O ATOM 488 CB PRO A 37 3.937 9.179 6.134 1.00 0.00 C ATOM 489 CG PRO A 37 4.863 10.065 5.374 1.00 0.00 C ATOM 490 CD PRO A 37 5.764 9.149 4.592 1.00 0.00 C ATOM 0 HA PRO A 37 3.586 7.030 5.770 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.993 9.681 6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.365 8.888 7.093 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.310 10.729 4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.440 10.697 6.049 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.054 9.589 3.638 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.684 8.931 5.135 1.00 0.00 H new ATOM 498 N SER A 38 2.563 8.942 3.339 1.00 0.00 N ATOM 499 CA SER A 38 1.426 9.193 2.460 1.00 0.00 C ATOM 500 C SER A 38 1.015 7.919 1.728 1.00 0.00 C ATOM 501 O SER A 38 -0.168 7.584 1.658 1.00 0.00 O ATOM 502 CB SER A 38 1.769 10.288 1.448 1.00 0.00 C ATOM 503 OG SER A 38 2.219 11.462 2.101 1.00 0.00 O ATOM 0 H SER A 38 3.417 9.434 3.075 1.00 0.00 H new ATOM 0 HA SER A 38 0.589 9.525 3.074 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.540 9.929 0.766 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.891 10.518 0.844 1.00 0.00 H new ATOM 0 HG SER A 38 2.433 12.146 1.433 1.00 0.00 H new ATOM 509 N HIS A 39 2.000 7.212 1.184 1.00 0.00 N ATOM 510 CA HIS A 39 1.742 5.974 0.458 1.00 0.00 C ATOM 511 C HIS A 39 0.801 5.068 1.245 1.00 0.00 C ATOM 512 O HIS A 39 1.150 4.573 2.317 1.00 0.00 O ATOM 513 CB HIS A 39 3.054 5.242 0.173 1.00 0.00 C ATOM 514 CG HIS A 39 3.739 5.705 -1.076 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.061 5.428 -1.355 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.278 6.428 -2.122 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.384 5.963 -2.519 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.319 6.575 -3.006 1.00 0.00 N ATOM 0 H HIS A 39 2.984 7.475 1.232 1.00 0.00 H new ATOM 0 HA HIS A 39 1.264 6.230 -0.488 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.728 5.378 1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.854 4.173 0.093 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.691 4.894 -0.756 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.278 6.817 -2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.353 5.909 -2.992 1.00 0.00 H new ATOM 526 N LYS A 40 -0.395 4.854 0.707 1.00 0.00 N ATOM 527 CA LYS A 40 -1.388 4.008 1.359 1.00 0.00 C ATOM 528 C LYS A 40 -2.036 3.059 0.355 1.00 0.00 C ATOM 529 O LYS A 40 -2.963 3.436 -0.361 1.00 0.00 O ATOM 530 CB LYS A 40 -2.461 4.868 2.030 1.00 0.00 C ATOM 531 CG LYS A 40 -2.110 5.281 3.448 1.00 0.00 C ATOM 532 CD LYS A 40 -2.961 6.450 3.915 1.00 0.00 C ATOM 533 CE LYS A 40 -2.289 7.213 5.047 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.355 6.467 6.334 1.00 0.00 N ATOM 0 H LYS A 40 -0.700 5.255 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.880 3.414 2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.625 5.763 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.401 4.316 2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.252 4.435 4.120 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.056 5.554 3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.144 7.125 3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.932 6.084 4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.247 7.401 4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.769 8.185 5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.886 7.020 7.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.350 6.309 6.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.875 5.550 6.229 1.00 0.00 H new ATOM 548 N PHE A 41 -1.543 1.825 0.311 1.00 0.00 N ATOM 549 CA PHE A 41 -2.075 0.822 -0.604 1.00 0.00 C ATOM 550 C PHE A 41 -2.757 -0.307 0.163 1.00 0.00 C ATOM 551 O PHE A 41 -2.143 -0.955 1.012 1.00 0.00 O ATOM 552 CB PHE A 41 -0.955 0.256 -1.480 1.00 0.00 C ATOM 553 CG PHE A 41 0.161 1.229 -1.730 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.069 2.162 -2.750 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.302 1.211 -0.944 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.095 3.058 -2.982 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.332 2.105 -1.172 1.00 0.00 C ATOM 558 CZ PHE A 41 2.227 3.030 -2.192 1.00 0.00 C ATOM 0 H PHE A 41 -0.776 1.496 0.898 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.817 1.304 -1.241 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.548 -0.636 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.375 -0.056 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.814 2.189 -3.371 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.388 0.490 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.011 3.780 -3.781 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.217 2.080 -0.553 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.029 3.730 -2.371 1.00 0.00 H new ATOM 568 N CYS A 42 -4.029 -0.537 -0.141 1.00 0.00 N ATOM 569 CA CYS A 42 -4.797 -1.586 0.519 1.00 0.00 C ATOM 570 C CYS A 42 -4.508 -2.947 -0.107 1.00 0.00 C ATOM 571 O CYS A 42 -3.637 -3.074 -0.968 1.00 0.00 O ATOM 572 CB CYS A 42 -6.294 -1.281 0.435 1.00 0.00 C ATOM 573 SG CYS A 42 -6.850 -0.730 -1.210 1.00 0.00 S ATOM 0 H CYS A 42 -4.551 -0.010 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.498 -1.617 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.852 -2.174 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.538 -0.510 1.166 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.830 -0.663 -2.013 1.00 0.00 H new ATOM 578 N PHE A 43 -5.245 -3.962 0.331 1.00 0.00 N ATOM 579 CA PHE A 43 -5.067 -5.315 -0.185 1.00 0.00 C ATOM 580 C PHE A 43 -5.258 -5.348 -1.698 1.00 0.00 C ATOM 581 O PHE A 43 -4.402 -5.820 -2.447 1.00 0.00 O ATOM 582 CB PHE A 43 -6.054 -6.273 0.486 1.00 0.00 C ATOM 583 CG PHE A 43 -5.528 -6.883 1.754 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.691 -6.163 2.590 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.873 -8.177 2.110 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.205 -6.722 3.757 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.391 -8.742 3.276 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.557 -8.013 4.101 1.00 0.00 C ATOM 0 H PHE A 43 -5.971 -3.874 1.042 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.050 -5.634 0.043 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.977 -5.736 0.706 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.307 -7.070 -0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.415 -5.153 2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.526 -8.751 1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.551 -6.150 4.399 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.666 -9.752 3.541 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.181 -8.451 5.013 1.00 0.00 H new ATOM 598 N PRO A 44 -6.408 -4.836 -2.161 1.00 0.00 N ATOM 599 CA PRO A 44 -6.739 -4.795 -3.588 1.00 0.00 C ATOM 600 C PRO A 44 -5.873 -3.802 -4.356 1.00 0.00 C ATOM 601 O PRO A 44 -6.238 -3.356 -5.444 1.00 0.00 O ATOM 602 CB PRO A 44 -8.203 -4.350 -3.601 1.00 0.00 C ATOM 603 CG PRO A 44 -8.381 -3.596 -2.328 1.00 0.00 C ATOM 604 CD PRO A 44 -7.473 -4.256 -1.326 1.00 0.00 C ATOM 0 HA PRO A 44 -6.568 -5.756 -4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.418 -3.723 -4.466 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.876 -5.206 -3.652 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.122 -2.545 -2.457 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.419 -3.630 -1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.075 -3.537 -0.609 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.996 -5.021 -0.753 1.00 0.00 H new ATOM 612 N CYS A 45 -4.725 -3.458 -3.783 1.00 0.00 N ATOM 613 CA CYS A 45 -3.807 -2.517 -4.413 1.00 0.00 C ATOM 614 C CYS A 45 -2.408 -3.116 -4.529 1.00 0.00 C ATOM 615 O CYS A 45 -1.719 -2.920 -5.530 1.00 0.00 O ATOM 616 CB CYS A 45 -3.750 -1.214 -3.612 1.00 0.00 C ATOM 617 SG CYS A 45 -4.929 0.056 -4.174 1.00 0.00 S ATOM 0 H CYS A 45 -4.408 -3.817 -2.883 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.177 -2.304 -5.416 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.944 -1.436 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.740 -0.808 -3.670 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.035 0.981 -3.267 1.00 0.00 H new ATOM 622 N SER A 46 -1.997 -3.849 -3.499 1.00 0.00 N ATOM 623 CA SER A 46 -0.680 -4.474 -3.484 1.00 0.00 C ATOM 624 C SER A 46 -0.613 -5.624 -4.485 1.00 0.00 C ATOM 625 O SER A 46 0.328 -5.721 -5.273 1.00 0.00 O ATOM 626 CB SER A 46 -0.351 -4.986 -2.080 1.00 0.00 C ATOM 627 OG SER A 46 0.310 -3.991 -1.317 1.00 0.00 O ATOM 0 H SER A 46 -2.557 -4.024 -2.665 1.00 0.00 H new ATOM 0 HA SER A 46 0.055 -3.722 -3.771 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.269 -5.287 -1.575 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.279 -5.873 -2.151 1.00 0.00 H new ATOM 0 HG SER A 46 -0.355 -3.412 -0.889 1.00 0.00 H new ATOM 633 N ARG A 47 -1.618 -6.493 -4.446 1.00 0.00 N ATOM 634 CA ARG A 47 -1.673 -7.637 -5.348 1.00 0.00 C ATOM 635 C ARG A 47 -1.316 -7.224 -6.773 1.00 0.00 C ATOM 636 O ARG A 47 -0.325 -7.690 -7.334 1.00 0.00 O ATOM 637 CB ARG A 47 -3.068 -8.266 -5.323 1.00 0.00 C ATOM 638 CG ARG A 47 -3.545 -8.633 -3.927 1.00 0.00 C ATOM 639 CD ARG A 47 -4.943 -9.230 -3.956 1.00 0.00 C ATOM 640 NE ARG A 47 -5.632 -9.074 -2.678 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.918 -9.351 -2.497 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.652 -9.797 -3.507 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.473 -9.182 -1.304 1.00 0.00 N ATOM 0 H ARG A 47 -2.405 -6.427 -3.800 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.943 -8.372 -5.007 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.779 -7.571 -5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.065 -9.162 -5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.853 -9.347 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.540 -7.745 -3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.526 -8.750 -4.743 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -4.880 -10.289 -4.207 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.096 -8.733 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.229 -9.928 -4.426 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.640 -10.009 -3.365 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.912 -8.839 -0.524 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.461 -9.395 -1.166 1.00 0.00 H new ATOM 657 N GLU A 48 -2.130 -6.347 -7.352 1.00 0.00 N ATOM 658 CA GLU A 48 -1.899 -5.873 -8.711 1.00 0.00 C ATOM 659 C GLU A 48 -0.419 -5.588 -8.944 1.00 0.00 C ATOM 660 O GLU A 48 0.091 -5.758 -10.051 1.00 0.00 O ATOM 661 CB GLU A 48 -2.722 -4.612 -8.982 1.00 0.00 C ATOM 662 CG GLU A 48 -4.222 -4.854 -8.991 1.00 0.00 C ATOM 663 CD GLU A 48 -4.645 -5.851 -10.052 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.423 -7.063 -9.849 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.199 -5.420 -11.085 1.00 0.00 O ATOM 0 H GLU A 48 -2.955 -5.951 -6.901 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.212 -6.657 -9.400 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.488 -3.865 -8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.424 -4.194 -9.944 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.534 -5.217 -8.012 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.738 -3.909 -9.160 1.00 0.00 H new ATOM 672 N SER A 49 0.266 -5.151 -7.892 1.00 0.00 N ATOM 673 CA SER A 49 1.688 -4.838 -7.981 1.00 0.00 C ATOM 674 C SER A 49 2.534 -6.093 -7.796 1.00 0.00 C ATOM 675 O SER A 49 3.635 -6.198 -8.338 1.00 0.00 O ATOM 676 CB SER A 49 2.068 -3.793 -6.931 1.00 0.00 C ATOM 677 OG SER A 49 1.527 -2.524 -7.254 1.00 0.00 O ATOM 0 H SER A 49 -0.141 -5.006 -6.968 1.00 0.00 H new ATOM 0 HA SER A 49 1.884 -4.433 -8.974 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.705 -4.108 -5.953 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.153 -3.722 -6.861 1.00 0.00 H new ATOM 0 HG SER A 49 0.716 -2.370 -6.726 1.00 0.00 H new ATOM 683 N ILE A 50 2.012 -7.043 -7.027 1.00 0.00 N ATOM 684 CA ILE A 50 2.718 -8.292 -6.770 1.00 0.00 C ATOM 685 C ILE A 50 2.784 -9.154 -8.026 1.00 0.00 C ATOM 686 O ILE A 50 3.748 -9.890 -8.238 1.00 0.00 O ATOM 687 CB ILE A 50 2.046 -9.097 -5.643 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.051 -8.295 -4.340 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.752 -10.431 -5.452 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.271 -8.951 -3.223 1.00 0.00 C ATOM 0 H ILE A 50 1.102 -6.971 -6.571 1.00 0.00 H new ATOM 0 HA ILE A 50 3.729 -8.026 -6.461 1.00 0.00 H new ATOM 0 HB ILE A 50 1.011 -9.292 -5.924 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.082 -8.150 -4.016 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.635 -7.306 -4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.266 -10.989 -4.652 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.702 -11.005 -6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.795 -10.256 -5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.318 -8.327 -2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.231 -9.071 -3.527 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.700 -9.929 -3.005 1.00 0.00 H new ATOM 702 N LYS A 51 1.753 -9.057 -8.859 1.00 0.00 N ATOM 703 CA LYS A 51 1.693 -9.825 -10.097 1.00 0.00 C ATOM 704 C LYS A 51 2.445 -9.112 -11.216 1.00 0.00 C ATOM 705 O LYS A 51 3.166 -9.740 -11.990 1.00 0.00 O ATOM 706 CB LYS A 51 0.237 -10.053 -10.510 1.00 0.00 C ATOM 707 CG LYS A 51 -0.607 -10.703 -9.428 1.00 0.00 C ATOM 708 CD LYS A 51 -1.727 -11.540 -10.022 1.00 0.00 C ATOM 709 CE LYS A 51 -2.943 -10.689 -10.353 1.00 0.00 C ATOM 710 NZ LYS A 51 -4.172 -11.515 -10.513 1.00 0.00 N ATOM 0 H LYS A 51 0.947 -8.453 -8.699 1.00 0.00 H new ATOM 0 HA LYS A 51 2.169 -10.790 -9.921 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.209 -9.096 -10.781 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.215 -10.679 -11.402 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.025 -11.332 -8.801 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.030 -9.933 -8.783 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.372 -12.036 -10.925 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.010 -12.323 -9.318 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.099 -9.956 -9.562 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.757 -10.132 -11.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.978 -10.898 -10.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.033 -12.198 -11.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.364 -12.027 -9.628 1.00 0.00 H new ATOM 724 N ALA A 52 2.271 -7.796 -11.295 1.00 0.00 N ATOM 725 CA ALA A 52 2.936 -6.998 -12.317 1.00 0.00 C ATOM 726 C ALA A 52 4.451 -7.042 -12.150 1.00 0.00 C ATOM 727 O ALA A 52 5.181 -7.311 -13.103 1.00 0.00 O ATOM 728 CB ALA A 52 2.440 -5.560 -12.269 1.00 0.00 C ATOM 0 H ALA A 52 1.675 -7.261 -10.663 1.00 0.00 H new ATOM 0 HA ALA A 52 2.692 -7.424 -13.290 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.945 -4.975 -13.038 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.365 -5.540 -12.446 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.655 -5.134 -11.289 1.00 0.00 H new ATOM 734 N GLN A 53 4.915 -6.777 -10.933 1.00 0.00 N ATOM 735 CA GLN A 53 6.344 -6.786 -10.643 1.00 0.00 C ATOM 736 C GLN A 53 6.884 -8.212 -10.606 1.00 0.00 C ATOM 737 O GLN A 53 7.715 -8.593 -11.429 1.00 0.00 O ATOM 738 CB GLN A 53 6.619 -6.089 -9.309 1.00 0.00 C ATOM 739 CG GLN A 53 6.561 -4.573 -9.391 1.00 0.00 C ATOM 740 CD GLN A 53 6.495 -3.917 -8.025 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.473 -3.334 -7.556 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.338 -4.008 -7.379 1.00 0.00 N ATOM 0 H GLN A 53 4.323 -6.554 -10.133 1.00 0.00 H new ATOM 0 HA GLN A 53 6.854 -6.245 -11.440 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.893 -6.433 -8.573 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.604 -6.388 -8.949 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.439 -4.208 -9.923 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.689 -4.277 -9.974 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.553 -4.501 -7.805 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.234 -3.585 -6.457 1.00 0.00 H new ATOM 751 N GLY A 54 6.404 -8.996 -9.646 1.00 0.00 N ATOM 752 CA GLY A 54 6.850 -10.372 -9.520 1.00 0.00 C ATOM 753 C GLY A 54 6.123 -11.118 -8.419 1.00 0.00 C ATOM 754 O GLY A 54 6.468 -10.994 -7.244 1.00 0.00 O ATOM 0 H GLY A 54 5.715 -8.704 -8.953 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.697 -10.889 -10.467 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.921 -10.387 -9.319 1.00 0.00 H new ATOM 758 N ALA A 55 5.114 -11.895 -8.799 1.00 0.00 N ATOM 759 CA ALA A 55 4.337 -12.664 -7.835 1.00 0.00 C ATOM 760 C ALA A 55 5.235 -13.591 -7.021 1.00 0.00 C ATOM 761 O ALA A 55 5.088 -13.703 -5.803 1.00 0.00 O ATOM 762 CB ALA A 55 3.256 -13.464 -8.546 1.00 0.00 C ATOM 0 H ALA A 55 4.816 -12.008 -9.768 1.00 0.00 H new ATOM 0 HA ALA A 55 3.862 -11.964 -7.147 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.684 -14.033 -7.814 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.590 -12.784 -9.078 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.718 -14.149 -9.257 1.00 0.00 H new ATOM 768 N THR A 56 6.165 -14.254 -7.701 1.00 0.00 N ATOM 769 CA THR A 56 7.085 -15.172 -7.042 1.00 0.00 C ATOM 770 C THR A 56 8.379 -14.468 -6.653 1.00 0.00 C ATOM 771 O THR A 56 8.917 -14.691 -5.569 1.00 0.00 O ATOM 772 CB THR A 56 7.419 -16.376 -7.943 1.00 0.00 C ATOM 773 OG1 THR A 56 6.220 -17.084 -8.279 1.00 0.00 O ATOM 774 CG2 THR A 56 8.392 -17.317 -7.249 1.00 0.00 C ATOM 0 H THR A 56 6.301 -14.172 -8.709 1.00 0.00 H new ATOM 0 HA THR A 56 6.585 -15.529 -6.142 1.00 0.00 H new ATOM 0 HB THR A 56 7.887 -16.002 -8.854 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.441 -17.847 -8.853 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.613 -18.160 -7.904 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.314 -16.783 -7.021 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.947 -17.684 -6.324 1.00 0.00 H new ATOM 782 N GLY A 57 8.875 -13.615 -7.545 1.00 0.00 N ATOM 783 CA GLY A 57 10.104 -12.891 -7.275 1.00 0.00 C ATOM 784 C GLY A 57 9.902 -11.751 -6.297 1.00 0.00 C ATOM 785 O GLY A 57 9.016 -11.806 -5.445 1.00 0.00 O ATOM 0 H GLY A 57 8.448 -13.413 -8.449 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.848 -13.580 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.503 -12.497 -8.210 1.00 0.00 H new ATOM 789 N GLU A 58 10.727 -10.715 -6.419 1.00 0.00 N ATOM 790 CA GLU A 58 10.635 -9.558 -5.536 1.00 0.00 C ATOM 791 C GLU A 58 9.510 -8.626 -5.976 1.00 0.00 C ATOM 792 O GLU A 58 9.051 -8.683 -7.117 1.00 0.00 O ATOM 793 CB GLU A 58 11.963 -8.798 -5.515 1.00 0.00 C ATOM 794 CG GLU A 58 12.411 -8.319 -6.886 1.00 0.00 C ATOM 795 CD GLU A 58 13.917 -8.171 -6.989 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.630 -9.147 -6.674 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.381 -7.081 -7.383 1.00 0.00 O ATOM 0 H GLU A 58 11.466 -10.654 -7.120 1.00 0.00 H new ATOM 0 HA GLU A 58 10.414 -9.917 -4.531 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.870 -7.938 -4.851 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.735 -9.443 -5.095 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.066 -9.023 -7.643 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.940 -7.361 -7.104 1.00 0.00 H new ATOM 804 N VAL A 59 9.068 -7.769 -5.061 1.00 0.00 N ATOM 805 CA VAL A 59 7.997 -6.824 -5.354 1.00 0.00 C ATOM 806 C VAL A 59 8.236 -5.489 -4.657 1.00 0.00 C ATOM 807 O VAL A 59 8.058 -5.369 -3.444 1.00 0.00 O ATOM 808 CB VAL A 59 6.626 -7.377 -4.921 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.537 -6.340 -5.143 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.311 -8.662 -5.672 1.00 0.00 C ATOM 0 H VAL A 59 9.435 -7.710 -4.111 1.00 0.00 H new ATOM 0 HA VAL A 59 7.996 -6.673 -6.433 1.00 0.00 H new ATOM 0 HB VAL A 59 6.665 -7.604 -3.856 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.576 -6.749 -4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.759 -5.448 -4.557 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.494 -6.078 -6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.339 -9.040 -5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.290 -8.462 -6.743 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.078 -9.406 -5.457 1.00 0.00 H new ATOM 820 N TYR A 60 8.640 -4.488 -5.431 1.00 0.00 N ATOM 821 CA TYR A 60 8.906 -3.161 -4.888 1.00 0.00 C ATOM 822 C TYR A 60 7.606 -2.404 -4.638 1.00 0.00 C ATOM 823 O TYR A 60 6.533 -2.828 -5.070 1.00 0.00 O ATOM 824 CB TYR A 60 9.797 -2.365 -5.843 1.00 0.00 C ATOM 825 CG TYR A 60 11.225 -2.861 -5.894 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.506 -4.210 -6.073 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.292 -1.981 -5.764 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.808 -4.668 -6.120 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.597 -2.430 -5.811 1.00 0.00 C ATOM 830 CZ TYR A 60 13.851 -3.774 -5.989 1.00 0.00 C ATOM 831 OH TYR A 60 15.150 -4.226 -6.035 1.00 0.00 O ATOM 0 H TYR A 60 8.791 -4.570 -6.436 1.00 0.00 H new ATOM 0 HA TYR A 60 9.423 -3.283 -3.936 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.370 -2.408 -6.845 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.795 -1.318 -5.540 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.692 -4.912 -6.177 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.098 -0.928 -5.624 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.009 -5.720 -6.259 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.415 -1.732 -5.709 1.00 0.00 H new ATOM 0 HH TYR A 60 15.170 -5.124 -6.427 1.00 0.00 H new ATOM 841 N CYS A 61 7.708 -1.280 -3.937 1.00 0.00 N ATOM 842 CA CYS A 61 6.542 -0.461 -3.628 1.00 0.00 C ATOM 843 C CYS A 61 5.519 -0.525 -4.758 1.00 0.00 C ATOM 844 O CYS A 61 5.853 -0.423 -5.938 1.00 0.00 O ATOM 845 CB CYS A 61 6.962 0.990 -3.385 1.00 0.00 C ATOM 846 SG CYS A 61 5.686 2.007 -2.576 1.00 0.00 S ATOM 0 H CYS A 61 8.588 -0.915 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 61 6.081 -0.854 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.862 0.998 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.224 1.446 -4.340 1.00 0.00 H new ATOM 0 HG CYS A 61 6.106 2.378 -1.403 1.00 0.00 H new ATOM 851 N PRO A 62 4.240 -0.697 -4.389 1.00 0.00 N ATOM 852 CA PRO A 62 3.142 -0.776 -5.356 1.00 0.00 C ATOM 853 C PRO A 62 2.868 0.561 -6.035 1.00 0.00 C ATOM 854 O PRO A 62 1.921 0.693 -6.810 1.00 0.00 O ATOM 855 CB PRO A 62 1.945 -1.196 -4.499 1.00 0.00 C ATOM 856 CG PRO A 62 2.275 -0.718 -3.127 1.00 0.00 C ATOM 857 CD PRO A 62 3.770 -0.826 -3.000 1.00 0.00 C ATOM 0 HA PRO A 62 3.365 -1.466 -6.170 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.021 -0.747 -4.863 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.804 -2.277 -4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.944 0.310 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.774 -1.324 -2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.177 -0.040 -2.363 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.068 -1.778 -2.562 1.00 0.00 H new ATOM 865 N SER A 63 3.704 1.552 -5.738 1.00 0.00 N ATOM 866 CA SER A 63 3.550 2.881 -6.318 1.00 0.00 C ATOM 867 C SER A 63 4.469 3.058 -7.523 1.00 0.00 C ATOM 868 O SER A 63 4.135 3.762 -8.475 1.00 0.00 O ATOM 869 CB SER A 63 3.850 3.955 -5.271 1.00 0.00 C ATOM 870 OG SER A 63 5.246 4.091 -5.066 1.00 0.00 O ATOM 0 H SER A 63 4.494 1.459 -5.100 1.00 0.00 H new ATOM 0 HA SER A 63 2.518 2.987 -6.652 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.432 4.909 -5.593 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.365 3.696 -4.330 1.00 0.00 H new ATOM 0 HG SER A 63 5.526 3.510 -4.329 1.00 0.00 H new ATOM 876 N GLY A 64 5.630 2.413 -7.473 1.00 0.00 N ATOM 877 CA GLY A 64 6.581 2.511 -8.566 1.00 0.00 C ATOM 878 C GLY A 64 7.680 3.518 -8.289 1.00 0.00 C ATOM 879 O GLY A 64 8.200 4.146 -9.210 1.00 0.00 O ATOM 0 H GLY A 64 5.930 1.824 -6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.026 1.532 -8.745 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.054 2.794 -9.478 1.00 0.00 H new ATOM 883 N GLU A 65 8.032 3.673 -7.016 1.00 0.00 N ATOM 884 CA GLU A 65 9.074 4.613 -6.622 1.00 0.00 C ATOM 885 C GLU A 65 10.208 3.895 -5.897 1.00 0.00 C ATOM 886 O GLU A 65 10.990 4.515 -5.174 1.00 0.00 O ATOM 887 CB GLU A 65 8.492 5.708 -5.725 1.00 0.00 C ATOM 888 CG GLU A 65 7.438 6.560 -6.410 1.00 0.00 C ATOM 889 CD GLU A 65 7.973 7.278 -7.634 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.631 8.326 -7.468 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.733 6.790 -8.759 1.00 0.00 O ATOM 0 H GLU A 65 7.611 3.160 -6.241 1.00 0.00 H new ATOM 0 HA GLU A 65 9.476 5.070 -7.526 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.055 5.246 -4.840 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.301 6.353 -5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.599 5.928 -6.702 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.053 7.294 -5.702 1.00 0.00 H new ATOM 898 N LYS A 66 10.292 2.584 -6.094 1.00 0.00 N ATOM 899 CA LYS A 66 11.330 1.779 -5.461 1.00 0.00 C ATOM 900 C LYS A 66 11.702 2.348 -4.095 1.00 0.00 C ATOM 901 O LYS A 66 12.882 2.484 -3.768 1.00 0.00 O ATOM 902 CB LYS A 66 12.572 1.716 -6.354 1.00 0.00 C ATOM 903 CG LYS A 66 12.322 1.051 -7.696 1.00 0.00 C ATOM 904 CD LYS A 66 13.607 0.905 -8.494 1.00 0.00 C ATOM 905 CE LYS A 66 14.540 -0.118 -7.865 1.00 0.00 C ATOM 906 NZ LYS A 66 15.673 -0.463 -8.767 1.00 0.00 N ATOM 0 H LYS A 66 9.653 2.056 -6.688 1.00 0.00 H new ATOM 0 HA LYS A 66 10.939 0.771 -5.322 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.940 2.728 -6.522 1.00 0.00 H new ATOM 0 HB3 LYS A 66 13.359 1.174 -5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.877 0.069 -7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 66 11.603 1.639 -8.266 1.00 0.00 H new ATOM 0 HD2 LYS A 66 13.371 0.604 -9.515 1.00 0.00 H new ATOM 0 HD3 LYS A 66 14.111 1.870 -8.554 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.930 0.275 -6.926 1.00 0.00 H new ATOM 0 HE3 LYS A 66 13.979 -1.021 -7.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 16.286 -1.163 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.302 -0.862 -9.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 16.223 0.394 -8.977 1.00 0.00 H new ATOM 920 N CYS A 67 10.689 2.678 -3.301 1.00 0.00 N ATOM 921 CA CYS A 67 10.909 3.231 -1.970 1.00 0.00 C ATOM 922 C CYS A 67 11.707 2.261 -1.103 1.00 0.00 C ATOM 923 O CYS A 67 11.277 1.143 -0.822 1.00 0.00 O ATOM 924 CB CYS A 67 9.571 3.549 -1.300 1.00 0.00 C ATOM 925 SG CYS A 67 8.395 4.437 -2.371 1.00 0.00 S ATOM 0 H CYS A 67 9.707 2.572 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 67 11.483 4.152 -2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.112 2.617 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.757 4.147 -0.408 1.00 0.00 H new ATOM 0 HG CYS A 67 7.331 3.710 -2.543 1.00 0.00 H new ATOM 930 N PRO A 68 12.898 2.699 -0.669 1.00 0.00 N ATOM 931 CA PRO A 68 13.781 1.886 0.173 1.00 0.00 C ATOM 932 C PRO A 68 13.227 1.697 1.581 1.00 0.00 C ATOM 933 O PRO A 68 12.352 2.444 2.021 1.00 0.00 O ATOM 934 CB PRO A 68 15.079 2.698 0.213 1.00 0.00 C ATOM 935 CG PRO A 68 14.654 4.103 -0.036 1.00 0.00 C ATOM 936 CD PRO A 68 13.474 4.021 -0.965 1.00 0.00 C ATOM 0 HA PRO A 68 13.905 0.877 -0.221 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.578 2.600 1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.783 2.357 -0.546 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.383 4.600 0.896 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.463 4.682 -0.482 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.759 4.822 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.778 4.102 -2.009 1.00 0.00 H new ATOM 944 N LEU A 69 13.742 0.694 2.285 1.00 0.00 N ATOM 945 CA LEU A 69 13.299 0.407 3.644 1.00 0.00 C ATOM 946 C LEU A 69 13.747 1.503 4.606 1.00 0.00 C ATOM 947 O LEU A 69 14.861 2.018 4.502 1.00 0.00 O ATOM 948 CB LEU A 69 13.845 -0.945 4.105 1.00 0.00 C ATOM 949 CG LEU A 69 12.977 -2.163 3.786 1.00 0.00 C ATOM 950 CD1 LEU A 69 13.829 -3.420 3.705 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.882 -2.326 4.830 1.00 0.00 C ATOM 0 H LEU A 69 14.467 0.066 1.936 1.00 0.00 H new ATOM 0 HA LEU A 69 12.210 0.371 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.825 -1.093 3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.997 -0.904 5.184 1.00 0.00 H new ATOM 0 HG LEU A 69 12.506 -2.005 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.194 -4.276 3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.576 -3.303 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.329 -3.583 4.660 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.274 -3.198 4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.334 -2.461 5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.253 -1.436 4.839 1.00 0.00 H new ATOM 1041 N TRP A 76 11.939 -2.819 0.255 1.00 0.00 N ATOM 1042 CA TRP A 76 11.147 -3.900 0.831 1.00 0.00 C ATOM 1043 C TRP A 76 10.413 -4.676 -0.257 1.00 0.00 C ATOM 1044 O TRP A 76 9.653 -4.101 -1.036 1.00 0.00 O ATOM 1045 CB TRP A 76 10.144 -3.342 1.842 1.00 0.00 C ATOM 1046 CG TRP A 76 9.441 -2.108 1.363 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.929 -0.833 1.367 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.122 -2.034 0.811 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.992 0.030 0.851 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.875 -0.682 0.501 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.126 -2.977 0.546 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.674 -0.253 -0.057 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.934 -2.550 -0.009 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.717 -1.199 -0.306 1.00 0.00 C ATOM 0 HA TRP A 76 11.826 -4.582 1.342 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.403 -4.109 2.069 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.665 -3.117 2.773 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.907 -0.545 1.723 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.109 1.038 0.746 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.284 -4.021 0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.504 0.789 -0.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.157 -3.271 -0.217 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.775 -0.897 -0.740 1.00 0.00 H new ATOM 1065 N ALA A 77 10.644 -5.983 -0.304 1.00 0.00 N ATOM 1066 CA ALA A 77 10.003 -6.838 -1.295 1.00 0.00 C ATOM 1067 C ALA A 77 9.111 -7.879 -0.628 1.00 0.00 C ATOM 1068 O ALA A 77 9.590 -8.740 0.110 1.00 0.00 O ATOM 1069 CB ALA A 77 11.051 -7.517 -2.164 1.00 0.00 C ATOM 0 H ALA A 77 11.271 -6.474 0.333 1.00 0.00 H new ATOM 0 HA ALA A 77 9.374 -6.211 -1.927 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.558 -8.152 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.644 -6.760 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.704 -8.126 -1.538 1.00 0.00 H new ATOM 1075 N PHE A 78 7.811 -7.794 -0.891 1.00 0.00 N ATOM 1076 CA PHE A 78 6.851 -8.728 -0.314 1.00 0.00 C ATOM 1077 C PHE A 78 7.444 -10.131 -0.224 1.00 0.00 C ATOM 1078 O PHE A 78 8.096 -10.601 -1.156 1.00 0.00 O ATOM 1079 CB PHE A 78 5.570 -8.757 -1.150 1.00 0.00 C ATOM 1080 CG PHE A 78 4.674 -7.574 -0.914 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.152 -7.323 0.345 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.355 -6.713 -1.951 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.327 -6.236 0.564 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.531 -5.624 -1.738 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.017 -5.385 -0.479 1.00 0.00 C ATOM 0 H PHE A 78 7.398 -7.088 -1.500 1.00 0.00 H new ATOM 0 HA PHE A 78 6.612 -8.388 0.694 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.836 -8.797 -2.206 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.019 -9.670 -0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.393 -7.984 1.164 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.755 -6.895 -2.938 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.925 -6.052 1.549 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.289 -4.961 -2.555 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.374 -4.534 -0.310 1.00 0.00 H new ATOM 1095 N MET A 79 7.214 -10.793 0.905 1.00 0.00 N ATOM 1096 CA MET A 79 7.725 -12.142 1.117 1.00 0.00 C ATOM 1097 C MET A 79 6.603 -13.170 1.017 1.00 0.00 C ATOM 1098 O MET A 79 5.430 -12.841 1.191 1.00 0.00 O ATOM 1099 CB MET A 79 8.405 -12.244 2.484 1.00 0.00 C ATOM 1100 CG MET A 79 9.501 -11.212 2.696 1.00 0.00 C ATOM 1101 SD MET A 79 11.066 -11.696 1.943 1.00 0.00 S ATOM 1102 CE MET A 79 12.093 -11.899 3.396 1.00 0.00 C ATOM 0 H MET A 79 6.677 -10.417 1.687 1.00 0.00 H new ATOM 0 HA MET A 79 8.458 -12.353 0.338 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.653 -12.129 3.264 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.830 -13.242 2.596 1.00 0.00 H new ATOM 0 HG2 MET A 79 9.181 -10.257 2.278 1.00 0.00 H new ATOM 0 HG3 MET A 79 9.649 -11.059 3.765 1.00 0.00 H new ATOM 0 HE1 MET A 79 13.096 -12.199 3.093 1.00 0.00 H new ATOM 0 HE2 MET A 79 12.145 -10.956 3.940 1.00 0.00 H new ATOM 0 HE3 MET A 79 11.664 -12.666 4.040 1.00 0.00 H new ATOM 1112 N GLN A 80 6.971 -14.416 0.734 1.00 0.00 N ATOM 1113 CA GLN A 80 5.994 -15.491 0.610 1.00 0.00 C ATOM 1114 C GLN A 80 4.832 -15.286 1.576 1.00 0.00 C ATOM 1115 O GLN A 80 3.677 -15.536 1.236 1.00 0.00 O ATOM 1116 CB GLN A 80 6.657 -16.844 0.871 1.00 0.00 C ATOM 1117 CG GLN A 80 7.347 -17.430 -0.350 1.00 0.00 C ATOM 1118 CD GLN A 80 8.777 -16.947 -0.500 1.00 0.00 C ATOM 1119 OE1 GLN A 80 9.543 -16.931 0.463 1.00 0.00 O ATOM 1120 NE2 GLN A 80 9.144 -16.551 -1.713 1.00 0.00 N ATOM 0 H GLN A 80 7.938 -14.705 0.586 1.00 0.00 H new ATOM 0 HA GLN A 80 5.603 -15.476 -0.407 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.388 -16.732 1.672 1.00 0.00 H new ATOM 0 HB3 GLN A 80 5.902 -17.547 1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 80 7.340 -18.518 -0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 80 6.782 -17.165 -1.244 1.00 0.00 H new ATOM 0 HE21 GLN A 80 8.476 -16.581 -2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 80 10.094 -16.217 -1.875 1.00 0.00 H new ATOM 1129 N GLY A 81 5.148 -14.829 2.785 1.00 0.00 N ATOM 1130 CA GLY A 81 4.119 -14.599 3.782 1.00 0.00 C ATOM 1131 C GLY A 81 3.075 -13.602 3.319 1.00 0.00 C ATOM 1132 O GLY A 81 1.932 -13.971 3.051 1.00 0.00 O ATOM 0 H GLY A 81 6.097 -14.614 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.633 -15.544 4.022 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.582 -14.236 4.700 1.00 0.00 H new ATOM 1136 N GLU A 82 3.468 -12.335 3.226 1.00 0.00 N ATOM 1137 CA GLU A 82 2.556 -11.283 2.794 1.00 0.00 C ATOM 1138 C GLU A 82 2.052 -11.547 1.379 1.00 0.00 C ATOM 1139 O GLU A 82 0.854 -11.452 1.108 1.00 0.00 O ATOM 1140 CB GLU A 82 3.250 -9.920 2.855 1.00 0.00 C ATOM 1141 CG GLU A 82 2.302 -8.767 3.139 1.00 0.00 C ATOM 1142 CD GLU A 82 2.151 -8.489 4.622 1.00 0.00 C ATOM 1143 OE1 GLU A 82 2.273 -9.441 5.421 1.00 0.00 O ATOM 1144 OE2 GLU A 82 1.910 -7.317 4.984 1.00 0.00 O ATOM 0 H GLU A 82 4.411 -12.013 3.444 1.00 0.00 H new ATOM 0 HA GLU A 82 1.701 -11.278 3.470 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.018 -9.947 3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.758 -9.737 1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.668 -7.869 2.640 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.324 -8.992 2.714 1.00 0.00 H new ATOM 1151 N ILE A 83 2.974 -11.877 0.480 1.00 0.00 N ATOM 1152 CA ILE A 83 2.623 -12.155 -0.907 1.00 0.00 C ATOM 1153 C ILE A 83 1.367 -13.017 -0.994 1.00 0.00 C ATOM 1154 O ILE A 83 0.555 -12.857 -1.905 1.00 0.00 O ATOM 1155 CB ILE A 83 3.772 -12.866 -1.646 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.993 -11.950 -1.736 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.322 -13.296 -3.035 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.192 -12.603 -2.388 1.00 0.00 C ATOM 0 H ILE A 83 3.969 -11.958 0.688 1.00 0.00 H new ATOM 0 HA ILE A 83 2.435 -11.193 -1.384 1.00 0.00 H new ATOM 0 HB ILE A 83 4.050 -13.757 -1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.726 -11.056 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.268 -11.625 -0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.145 -13.797 -3.545 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.478 -13.980 -2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.020 -12.419 -3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.020 -11.895 -2.418 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.486 -13.481 -1.813 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.935 -12.904 -3.404 1.00 0.00 H new ATOM 1170 N ALA A 84 1.214 -13.929 -0.040 1.00 0.00 N ATOM 1171 CA ALA A 84 0.056 -14.812 -0.006 1.00 0.00 C ATOM 1172 C ALA A 84 -1.053 -14.231 0.864 1.00 0.00 C ATOM 1173 O ALA A 84 -2.233 -14.307 0.518 1.00 0.00 O ATOM 1174 CB ALA A 84 0.458 -16.191 0.498 1.00 0.00 C ATOM 0 H ALA A 84 1.878 -14.075 0.720 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.328 -14.906 -1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.417 -16.840 0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.210 -16.616 -0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.869 -16.105 1.504 1.00 0.00 H new ATOM 1180 N THR A 85 -0.668 -13.652 1.997 1.00 0.00 N ATOM 1181 CA THR A 85 -1.630 -13.059 2.918 1.00 0.00 C ATOM 1182 C THR A 85 -2.531 -12.059 2.203 1.00 0.00 C ATOM 1183 O THR A 85 -3.743 -12.035 2.420 1.00 0.00 O ATOM 1184 CB THR A 85 -0.924 -12.351 4.089 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.177 -13.302 4.857 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.933 -11.649 4.985 1.00 0.00 C ATOM 0 H THR A 85 0.304 -13.581 2.299 1.00 0.00 H new ATOM 0 HA THR A 85 -2.237 -13.875 3.310 1.00 0.00 H new ATOM 0 HB THR A 85 -0.246 -11.603 3.677 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.590 -13.615 4.333 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.411 -11.156 5.805 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.480 -10.906 4.405 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.633 -12.381 5.388 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.932 -11.234 1.350 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.682 -10.233 0.603 1.00 0.00 C ATOM 1196 C ILE A 86 -3.374 -10.853 -0.606 1.00 0.00 C ATOM 1197 O ILE A 86 -4.598 -10.793 -0.734 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.771 -9.086 0.126 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.072 -8.432 1.320 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.576 -8.057 -0.652 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.240 -7.768 0.962 1.00 0.00 C ATOM 0 H ILE A 86 -0.930 -11.240 1.160 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.433 -9.831 1.282 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.010 -9.498 -0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.738 -7.689 1.759 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.891 -9.188 2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.917 -7.253 -0.982 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.031 -8.532 -1.521 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.357 -7.646 -0.012 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.680 -7.326 1.856 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.924 -8.511 0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 86 0.063 -6.989 0.221 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.584 -11.450 -1.491 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.120 -12.084 -2.690 1.00 0.00 C ATOM 1215 C LEU A 87 -4.407 -12.840 -2.378 1.00 0.00 C ATOM 1216 O LEU A 87 -5.456 -12.568 -2.962 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.087 -13.040 -3.291 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.005 -12.399 -4.160 1.00 0.00 C ATOM 1219 CD1 LEU A 87 0.025 -13.436 -4.581 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.625 -11.734 -5.380 1.00 0.00 C ATOM 0 H LEU A 87 -1.570 -11.508 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.347 -11.301 -3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.600 -13.576 -2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.614 -13.782 -3.891 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.500 -11.633 -3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.787 -12.962 -5.199 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.492 -13.866 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.465 -14.225 -5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -0.840 -11.283 -5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.157 -12.480 -5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.323 -10.962 -5.058 1.00 0.00 H new