USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 CYS SG : rot -82:sc= -0.543 USER MOD Set 1.2: A 35 SER OG : rot -124:sc= -0.704 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.32 K(o=-5.6,f=-4.9) USER MOD Set 1.4: A 61 CYS SG : rot 124:sc= -1.26! USER MOD Set 1.5: A 63 SER OG : rot -95:sc= 0.202 USER MOD Set 1.6: A 67 CYS SG : rot 119:sc= -0.988 USER MOD Set 2.1: A 18 CYS SG : rot 19:sc= 2.09 USER MOD Set 2.2: A 21 CYS SG : rot 56:sc= 0.238 USER MOD Set 2.3: A 42 CYS SG : rot -1:sc= -1.34! USER MOD Set 2.4: A 45 CYS SG : rot 165:sc= -1.28! USER MOD Single : A 17 CYS SG : rot 32:sc= 0.107 USER MOD Single : A 19 THR OG1 : rot -160:sc= 0.244 USER MOD Single : A 22 HIS : no HD1:sc= -0.013 X(o=-0.013,f=-0.00037) USER MOD Single : A 32 GLN : amide:sc= -5.53! C(o=-5.5!,f=-6.4!) USER MOD Single : A 38 SER OG : rot 180:sc= -0.145 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 100:sc= -0.0382 USER MOD Single : A 49 SER OG : rot -100:sc= -0.0657 USER MOD Single : A 51 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0308) USER MOD Single : A 53 GLN : amide:sc= -6.75! C(o=-6.7!,f=-10!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -2.27! K(o=-2.3!,f=-0.31) USER MOD Single : A 85 THR OG1 : rot 70:sc= 0.833 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.792 7.473 3.766 1.00 0.00 N ATOM 184 CA CYS A 17 -7.396 7.239 2.459 1.00 0.00 C ATOM 185 C CYS A 17 -6.363 6.706 1.471 1.00 0.00 C ATOM 186 O CYS A 17 -5.325 7.330 1.245 1.00 0.00 O ATOM 187 CB CYS A 17 -8.015 8.530 1.922 1.00 0.00 C ATOM 188 SG CYS A 17 -6.836 9.885 1.717 1.00 0.00 S ATOM 0 HA CYS A 17 -8.180 6.491 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.484 8.323 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.806 8.850 2.600 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.670 9.402 1.405 1.00 0.00 H new ATOM 194 N CYS A 18 -6.653 5.549 0.886 1.00 0.00 N ATOM 195 CA CYS A 18 -5.749 4.930 -0.076 1.00 0.00 C ATOM 196 C CYS A 18 -5.198 5.968 -1.050 1.00 0.00 C ATOM 197 O CYS A 18 -5.794 7.027 -1.250 1.00 0.00 O ATOM 198 CB CYS A 18 -6.472 3.824 -0.848 1.00 0.00 C ATOM 199 SG CYS A 18 -5.383 2.832 -1.920 1.00 0.00 S ATOM 0 H CYS A 18 -7.508 5.021 1.061 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.915 4.495 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.965 3.162 -0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.254 4.274 -1.459 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.149 2.975 -1.536 1.00 0.00 H new ATOM 204 N THR A 19 -4.055 5.656 -1.654 1.00 0.00 N ATOM 205 CA THR A 19 -3.422 6.561 -2.605 1.00 0.00 C ATOM 206 C THR A 19 -3.883 6.271 -4.029 1.00 0.00 C ATOM 207 O THR A 19 -3.871 7.154 -4.887 1.00 0.00 O ATOM 208 CB THR A 19 -1.887 6.456 -2.544 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.409 6.983 -1.301 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.246 7.209 -3.700 1.00 0.00 C ATOM 0 H THR A 19 -3.549 4.784 -1.501 1.00 0.00 H new ATOM 0 HA THR A 19 -3.721 7.572 -2.327 1.00 0.00 H new ATOM 0 HB THR A 19 -1.614 5.404 -2.621 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.459 7.209 -1.385 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.162 7.120 -3.635 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.589 6.786 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.528 8.261 -3.650 1.00 0.00 H new ATOM 218 N ILE A 20 -4.291 5.030 -4.273 1.00 0.00 N ATOM 219 CA ILE A 20 -4.758 4.626 -5.593 1.00 0.00 C ATOM 220 C ILE A 20 -6.276 4.730 -5.695 1.00 0.00 C ATOM 221 O ILE A 20 -6.812 5.188 -6.705 1.00 0.00 O ATOM 222 CB ILE A 20 -4.330 3.184 -5.925 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.804 3.081 -5.977 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.941 2.741 -7.246 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.297 1.658 -6.040 1.00 0.00 C ATOM 0 H ILE A 20 -4.307 4.287 -3.574 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.301 5.307 -6.311 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.694 2.523 -5.139 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.440 3.627 -6.848 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.385 3.569 -5.097 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.629 1.720 -7.467 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.028 2.781 -7.176 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.604 3.404 -8.043 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.208 1.661 -6.075 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.630 1.114 -5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.687 1.172 -6.934 1.00 0.00 H new ATOM 237 N CYS A 21 -6.964 4.303 -4.642 1.00 0.00 N ATOM 238 CA CYS A 21 -8.421 4.349 -4.610 1.00 0.00 C ATOM 239 C CYS A 21 -8.912 5.691 -4.076 1.00 0.00 C ATOM 240 O CYS A 21 -9.922 6.223 -4.536 1.00 0.00 O ATOM 241 CB CYS A 21 -8.969 3.212 -3.745 1.00 0.00 C ATOM 242 SG CYS A 21 -8.263 1.578 -4.131 1.00 0.00 S ATOM 0 H CYS A 21 -6.536 3.921 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.786 4.229 -5.630 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.775 3.441 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.051 3.166 -3.867 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.967 1.633 -4.042 1.00 0.00 H new ATOM 247 N HIS A 22 -8.189 6.234 -3.101 1.00 0.00 N ATOM 248 CA HIS A 22 -8.550 7.515 -2.504 1.00 0.00 C ATOM 249 C HIS A 22 -9.893 7.420 -1.785 1.00 0.00 C ATOM 250 O HIS A 22 -10.714 8.333 -1.864 1.00 0.00 O ATOM 251 CB HIS A 22 -8.608 8.603 -3.576 1.00 0.00 C ATOM 252 CG HIS A 22 -7.306 9.314 -3.779 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.639 9.334 -4.986 1.00 0.00 N ATOM 254 CD2 HIS A 22 -6.548 10.035 -2.920 1.00 0.00 C ATOM 255 CE1 HIS A 22 -5.527 10.035 -4.860 1.00 0.00 C ATOM 256 NE2 HIS A 22 -5.448 10.472 -3.616 1.00 0.00 N ATOM 0 H HIS A 22 -7.350 5.807 -2.708 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.784 7.776 -1.773 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.919 8.155 -4.520 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.371 9.331 -3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.768 10.230 -1.881 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.805 10.220 -5.641 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.693 11.041 -3.234 1.00 0.00 H new ATOM 380 N PHE A 30 -4.800 -2.634 5.366 1.00 0.00 N ATOM 381 CA PHE A 30 -4.215 -2.013 4.184 1.00 0.00 C ATOM 382 C PHE A 30 -2.700 -1.896 4.323 1.00 0.00 C ATOM 383 O PHE A 30 -2.173 -1.798 5.432 1.00 0.00 O ATOM 384 CB PHE A 30 -4.826 -0.629 3.953 1.00 0.00 C ATOM 385 CG PHE A 30 -4.182 0.454 4.771 1.00 0.00 C ATOM 386 CD1 PHE A 30 -4.617 0.718 6.060 1.00 0.00 C ATOM 387 CD2 PHE A 30 -3.142 1.206 4.252 1.00 0.00 C ATOM 388 CE1 PHE A 30 -4.027 1.714 6.814 1.00 0.00 C ATOM 389 CE2 PHE A 30 -2.547 2.204 5.002 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.990 2.458 6.285 1.00 0.00 C ATOM 0 HA PHE A 30 -4.435 -2.648 3.325 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.741 -0.375 2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.890 -0.666 4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.426 0.139 6.480 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.791 1.011 3.249 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.376 1.911 7.817 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.737 2.784 4.585 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.527 3.236 6.873 1.00 0.00 H new ATOM 400 N VAL A 31 -2.005 -1.908 3.191 1.00 0.00 N ATOM 401 CA VAL A 31 -0.550 -1.803 3.185 1.00 0.00 C ATOM 402 C VAL A 31 -0.105 -0.346 3.239 1.00 0.00 C ATOM 403 O VAL A 31 -0.750 0.531 2.666 1.00 0.00 O ATOM 404 CB VAL A 31 0.056 -2.468 1.935 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.574 -2.373 1.963 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.394 -3.918 1.833 1.00 0.00 C ATOM 0 H VAL A 31 -2.426 -1.989 2.265 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.191 -2.323 4.073 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.301 -1.937 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.985 -2.848 1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.873 -1.325 1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.954 -2.878 2.851 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.043 -4.373 0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.067 -4.464 2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.481 -3.958 1.763 1.00 0.00 H new ATOM 416 N GLN A 32 1.003 -0.097 3.930 1.00 0.00 N ATOM 417 CA GLN A 32 1.535 1.255 4.058 1.00 0.00 C ATOM 418 C GLN A 32 3.051 1.260 3.898 1.00 0.00 C ATOM 419 O GLN A 32 3.749 0.416 4.462 1.00 0.00 O ATOM 420 CB GLN A 32 1.151 1.850 5.414 1.00 0.00 C ATOM 421 CG GLN A 32 1.946 3.093 5.780 1.00 0.00 C ATOM 422 CD GLN A 32 1.487 4.323 5.021 1.00 0.00 C ATOM 423 OE1 GLN A 32 0.317 4.702 5.078 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.410 4.955 4.304 1.00 0.00 N ATOM 0 H GLN A 32 1.549 -0.813 4.409 1.00 0.00 H new ATOM 0 HA GLN A 32 1.102 1.866 3.266 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.089 2.097 5.405 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.296 1.095 6.187 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.855 3.276 6.851 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.002 2.918 5.576 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.368 4.606 4.285 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.160 5.789 3.773 1.00 0.00 H new ATOM 433 N CYS A 33 3.556 2.217 3.126 1.00 0.00 N ATOM 434 CA CYS A 33 4.990 2.332 2.890 1.00 0.00 C ATOM 435 C CYS A 33 5.721 2.734 4.168 1.00 0.00 C ATOM 436 O CYS A 33 5.352 3.690 4.850 1.00 0.00 O ATOM 437 CB CYS A 33 5.266 3.357 1.788 1.00 0.00 C ATOM 438 SG CYS A 33 6.872 3.140 0.956 1.00 0.00 S ATOM 0 H CYS A 33 2.993 2.924 2.653 1.00 0.00 H new ATOM 0 HA CYS A 33 5.360 1.357 2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.472 3.297 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.224 4.358 2.218 1.00 0.00 H new ATOM 0 HG CYS A 33 7.809 3.690 1.671 1.00 0.00 H new ATOM 443 N PRO A 34 6.783 1.986 4.502 1.00 0.00 N ATOM 444 CA PRO A 34 7.589 2.245 5.699 1.00 0.00 C ATOM 445 C PRO A 34 8.405 3.527 5.583 1.00 0.00 C ATOM 446 O PRO A 34 8.758 4.144 6.588 1.00 0.00 O ATOM 447 CB PRO A 34 8.514 1.027 5.775 1.00 0.00 C ATOM 448 CG PRO A 34 8.612 0.539 4.371 1.00 0.00 C ATOM 449 CD PRO A 34 7.280 0.830 3.737 1.00 0.00 C ATOM 0 HA PRO A 34 6.969 2.383 6.585 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.493 1.297 6.170 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.106 0.260 6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.417 1.045 3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.832 -0.528 4.343 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.382 1.063 2.677 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.604 -0.022 3.812 1.00 0.00 H new ATOM 457 N SER A 35 8.701 3.925 4.349 1.00 0.00 N ATOM 458 CA SER A 35 9.479 5.133 4.101 1.00 0.00 C ATOM 459 C SER A 35 8.564 6.318 3.811 1.00 0.00 C ATOM 460 O SER A 35 8.845 7.447 4.214 1.00 0.00 O ATOM 461 CB SER A 35 10.439 4.916 2.929 1.00 0.00 C ATOM 462 OG SER A 35 9.791 4.254 1.856 1.00 0.00 O ATOM 0 H SER A 35 8.414 3.428 3.506 1.00 0.00 H new ATOM 0 HA SER A 35 10.057 5.354 4.998 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.825 5.877 2.588 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.295 4.328 3.260 1.00 0.00 H new ATOM 0 HG SER A 35 10.286 3.440 1.627 1.00 0.00 H new ATOM 468 N VAL A 36 7.467 6.053 3.109 1.00 0.00 N ATOM 469 CA VAL A 36 6.508 7.096 2.765 1.00 0.00 C ATOM 470 C VAL A 36 5.222 6.949 3.570 1.00 0.00 C ATOM 471 O VAL A 36 4.501 5.958 3.458 1.00 0.00 O ATOM 472 CB VAL A 36 6.167 7.071 1.263 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.216 8.206 0.913 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.435 7.150 0.427 1.00 0.00 C ATOM 0 H VAL A 36 7.220 5.124 2.767 1.00 0.00 H new ATOM 0 HA VAL A 36 6.977 8.049 3.008 1.00 0.00 H new ATOM 0 HB VAL A 36 5.669 6.128 1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.986 8.173 -0.152 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.295 8.099 1.486 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.684 9.160 1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.175 7.131 -0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.964 8.076 0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.077 6.300 0.658 1.00 0.00 H new ATOM 484 N PRO A 37 4.927 7.958 4.403 1.00 0.00 N ATOM 485 CA PRO A 37 3.725 7.964 5.243 1.00 0.00 C ATOM 486 C PRO A 37 2.448 8.133 4.428 1.00 0.00 C ATOM 487 O PRO A 37 1.408 7.567 4.762 1.00 0.00 O ATOM 488 CB PRO A 37 3.939 9.173 6.158 1.00 0.00 C ATOM 489 CG PRO A 37 4.847 10.072 5.392 1.00 0.00 C ATOM 490 CD PRO A 37 5.741 9.170 4.588 1.00 0.00 C ATOM 0 HA PRO A 37 3.597 7.023 5.778 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.995 9.667 6.389 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.384 8.877 7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.279 10.739 4.743 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.430 10.702 6.064 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.013 9.621 3.634 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.671 8.953 5.114 1.00 0.00 H new ATOM 498 N SER A 38 2.535 8.915 3.357 1.00 0.00 N ATOM 499 CA SER A 38 1.384 9.161 2.495 1.00 0.00 C ATOM 500 C SER A 38 0.975 7.889 1.759 1.00 0.00 C ATOM 501 O SER A 38 -0.206 7.545 1.699 1.00 0.00 O ATOM 502 CB SER A 38 1.703 10.266 1.486 1.00 0.00 C ATOM 503 OG SER A 38 2.654 9.828 0.532 1.00 0.00 O ATOM 0 H SER A 38 3.390 9.389 3.065 1.00 0.00 H new ATOM 0 HA SER A 38 0.553 9.480 3.123 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.789 10.573 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.086 11.142 2.010 1.00 0.00 H new ATOM 0 HG SER A 38 2.839 10.552 -0.102 1.00 0.00 H new ATOM 509 N HIS A 39 1.960 7.193 1.200 1.00 0.00 N ATOM 510 CA HIS A 39 1.703 5.957 0.469 1.00 0.00 C ATOM 511 C HIS A 39 0.748 5.055 1.244 1.00 0.00 C ATOM 512 O HIS A 39 1.096 4.525 2.299 1.00 0.00 O ATOM 513 CB HIS A 39 3.014 5.219 0.197 1.00 0.00 C ATOM 514 CG HIS A 39 3.687 5.640 -1.072 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.001 5.339 -1.363 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.220 6.341 -2.132 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.314 5.839 -2.545 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.250 6.451 -3.033 1.00 0.00 N ATOM 0 H HIS A 39 2.943 7.464 1.239 1.00 0.00 H new ATOM 0 HA HIS A 39 1.237 6.216 -0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.695 5.385 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.816 4.148 0.155 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.633 4.812 -0.760 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.223 6.739 -2.247 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.276 5.761 -3.030 1.00 0.00 H new ATOM 526 N LYS A 40 -0.459 4.885 0.714 1.00 0.00 N ATOM 527 CA LYS A 40 -1.465 4.046 1.355 1.00 0.00 C ATOM 528 C LYS A 40 -2.107 3.100 0.346 1.00 0.00 C ATOM 529 O LYS A 40 -3.069 3.460 -0.333 1.00 0.00 O ATOM 530 CB LYS A 40 -2.540 4.916 2.011 1.00 0.00 C ATOM 531 CG LYS A 40 -2.187 5.359 3.420 1.00 0.00 C ATOM 532 CD LYS A 40 -2.907 6.643 3.797 1.00 0.00 C ATOM 533 CE LYS A 40 -2.155 7.408 4.875 1.00 0.00 C ATOM 534 NZ LYS A 40 -3.030 8.392 5.570 1.00 0.00 N ATOM 0 H LYS A 40 -0.764 5.317 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.971 3.449 2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.709 5.798 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.478 4.361 2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.450 4.572 4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.110 5.509 3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.018 7.272 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.911 6.408 4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.749 6.705 5.603 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.308 7.928 4.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.480 8.893 6.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.397 9.078 4.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.825 7.894 6.019 1.00 0.00 H new ATOM 548 N PHE A 41 -1.570 1.888 0.254 1.00 0.00 N ATOM 549 CA PHE A 41 -2.092 0.889 -0.672 1.00 0.00 C ATOM 550 C PHE A 41 -2.778 -0.246 0.082 1.00 0.00 C ATOM 551 O PHE A 41 -2.189 -0.862 0.971 1.00 0.00 O ATOM 552 CB PHE A 41 -0.963 0.330 -1.541 1.00 0.00 C ATOM 553 CG PHE A 41 0.126 1.324 -1.822 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.016 2.211 -2.881 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.260 1.373 -1.027 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.018 3.127 -3.142 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.265 2.287 -1.283 1.00 0.00 C ATOM 558 CZ PHE A 41 2.143 3.166 -2.342 1.00 0.00 C ATOM 0 H PHE A 41 -0.774 1.574 0.809 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.829 1.373 -1.312 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.531 -0.540 -1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.381 -0.016 -2.486 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.862 2.186 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.360 0.689 -0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.921 3.812 -3.971 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.144 2.314 -0.656 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.926 3.882 -2.544 1.00 0.00 H new ATOM 568 N CYS A 42 -4.029 -0.516 -0.278 1.00 0.00 N ATOM 569 CA CYS A 42 -4.798 -1.575 0.364 1.00 0.00 C ATOM 570 C CYS A 42 -4.509 -2.927 -0.284 1.00 0.00 C ATOM 571 O CYS A 42 -3.658 -3.034 -1.167 1.00 0.00 O ATOM 572 CB CYS A 42 -6.294 -1.269 0.283 1.00 0.00 C ATOM 573 SG CYS A 42 -6.847 -0.690 -1.354 1.00 0.00 S ATOM 0 H CYS A 42 -4.531 -0.016 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.500 -1.622 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.852 -2.167 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.540 -0.511 1.027 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.827 -0.622 -2.157 1.00 0.00 H new ATOM 578 N PHE A 43 -5.222 -3.955 0.162 1.00 0.00 N ATOM 579 CA PHE A 43 -5.043 -5.300 -0.373 1.00 0.00 C ATOM 580 C PHE A 43 -5.228 -5.312 -1.887 1.00 0.00 C ATOM 581 O PHE A 43 -4.368 -5.769 -2.640 1.00 0.00 O ATOM 582 CB PHE A 43 -6.030 -6.268 0.281 1.00 0.00 C ATOM 583 CG PHE A 43 -5.513 -6.888 1.548 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.688 -6.170 2.399 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.851 -8.188 1.887 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.209 -6.739 3.564 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.376 -8.762 3.051 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.555 -8.036 3.892 1.00 0.00 C ATOM 0 H PHE A 43 -5.930 -3.883 0.893 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.026 -5.622 -0.147 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.957 -5.737 0.498 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.274 -7.059 -0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.416 -5.155 2.149 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.493 -8.760 1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.565 -6.170 4.218 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.646 -9.777 3.303 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.184 -8.481 4.804 1.00 0.00 H new ATOM 598 N PRO A 44 -6.379 -4.797 -2.346 1.00 0.00 N ATOM 599 CA PRO A 44 -6.705 -4.737 -3.774 1.00 0.00 C ATOM 600 C PRO A 44 -5.842 -3.729 -4.524 1.00 0.00 C ATOM 601 O PRO A 44 -6.207 -3.267 -5.605 1.00 0.00 O ATOM 602 CB PRO A 44 -8.172 -4.297 -3.784 1.00 0.00 C ATOM 603 CG PRO A 44 -8.356 -3.564 -2.501 1.00 0.00 C ATOM 604 CD PRO A 44 -7.449 -4.234 -1.506 1.00 0.00 C ATOM 0 HA PRO A 44 -6.527 -5.690 -4.273 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.388 -3.657 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.842 -5.154 -3.850 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.101 -2.510 -2.614 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.395 -3.607 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.057 -3.524 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.970 -5.010 -0.946 1.00 0.00 H new ATOM 612 N CYS A 45 -4.695 -3.392 -3.944 1.00 0.00 N ATOM 613 CA CYS A 45 -3.778 -2.438 -4.557 1.00 0.00 C ATOM 614 C CYS A 45 -2.373 -3.024 -4.660 1.00 0.00 C ATOM 615 O CYS A 45 -1.715 -2.908 -5.694 1.00 0.00 O ATOM 616 CB CYS A 45 -3.744 -1.140 -3.748 1.00 0.00 C ATOM 617 SG CYS A 45 -4.931 0.120 -4.314 1.00 0.00 S ATOM 0 H CYS A 45 -4.378 -3.766 -3.049 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.137 -2.221 -5.563 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.947 -1.371 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.738 -0.723 -3.793 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.057 1.038 -3.402 1.00 0.00 H new ATOM 622 N SER A 46 -1.919 -3.653 -3.581 1.00 0.00 N ATOM 623 CA SER A 46 -0.591 -4.254 -3.548 1.00 0.00 C ATOM 624 C SER A 46 -0.532 -5.489 -4.442 1.00 0.00 C ATOM 625 O SER A 46 0.418 -5.673 -5.203 1.00 0.00 O ATOM 626 CB SER A 46 -0.213 -4.629 -2.114 1.00 0.00 C ATOM 627 OG SER A 46 0.449 -3.558 -1.465 1.00 0.00 O ATOM 0 H SER A 46 -2.452 -3.760 -2.718 1.00 0.00 H new ATOM 0 HA SER A 46 0.123 -3.521 -3.923 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.110 -4.897 -1.556 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.432 -5.508 -2.122 1.00 0.00 H new ATOM 0 HG SER A 46 -0.185 -3.082 -0.889 1.00 0.00 H new ATOM 633 N ARG A 47 -1.553 -6.333 -4.343 1.00 0.00 N ATOM 634 CA ARG A 47 -1.618 -7.552 -5.140 1.00 0.00 C ATOM 635 C ARG A 47 -1.287 -7.264 -6.601 1.00 0.00 C ATOM 636 O ARG A 47 -0.292 -7.757 -7.131 1.00 0.00 O ATOM 637 CB ARG A 47 -3.007 -8.183 -5.035 1.00 0.00 C ATOM 638 CG ARG A 47 -3.444 -8.461 -3.606 1.00 0.00 C ATOM 639 CD ARG A 47 -4.956 -8.586 -3.500 1.00 0.00 C ATOM 640 NE ARG A 47 -5.475 -9.670 -4.329 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.721 -9.713 -4.787 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.571 -8.737 -4.500 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.119 -10.734 -5.536 1.00 0.00 N ATOM 0 H ARG A 47 -2.347 -6.195 -3.718 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.879 -8.251 -4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.734 -7.521 -5.506 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.016 -9.117 -5.597 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.976 -9.380 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.098 -7.658 -2.956 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.233 -8.760 -2.460 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.419 -7.646 -3.800 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.846 -10.436 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.269 -7.950 -3.926 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.527 -8.773 -4.853 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.468 -11.486 -5.760 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.076 -10.766 -5.887 1.00 0.00 H new ATOM 657 N GLU A 48 -2.129 -6.462 -7.246 1.00 0.00 N ATOM 658 CA GLU A 48 -1.926 -6.110 -8.647 1.00 0.00 C ATOM 659 C GLU A 48 -0.452 -5.836 -8.931 1.00 0.00 C ATOM 660 O GLU A 48 0.038 -6.095 -10.030 1.00 0.00 O ATOM 661 CB GLU A 48 -2.764 -4.884 -9.014 1.00 0.00 C ATOM 662 CG GLU A 48 -4.235 -5.195 -9.233 1.00 0.00 C ATOM 663 CD GLU A 48 -4.457 -6.231 -10.318 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.449 -7.437 -9.996 1.00 0.00 O ATOM 665 OE2 GLU A 48 -4.637 -5.835 -11.489 1.00 0.00 O ATOM 0 H GLU A 48 -2.957 -6.044 -6.821 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.245 -6.955 -9.257 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.673 -4.141 -8.221 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.358 -4.435 -9.920 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.670 -5.553 -8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.761 -4.278 -9.498 1.00 0.00 H new ATOM 672 N SER A 49 0.249 -5.310 -7.932 1.00 0.00 N ATOM 673 CA SER A 49 1.666 -4.997 -8.074 1.00 0.00 C ATOM 674 C SER A 49 2.520 -6.248 -7.894 1.00 0.00 C ATOM 675 O SER A 49 3.550 -6.409 -8.550 1.00 0.00 O ATOM 676 CB SER A 49 2.079 -3.932 -7.057 1.00 0.00 C ATOM 677 OG SER A 49 1.326 -2.744 -7.226 1.00 0.00 O ATOM 0 H SER A 49 -0.141 -5.092 -7.015 1.00 0.00 H new ATOM 0 HA SER A 49 1.828 -4.610 -9.080 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.937 -4.315 -6.047 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.141 -3.712 -7.168 1.00 0.00 H new ATOM 0 HG SER A 49 1.857 -2.088 -7.724 1.00 0.00 H new ATOM 683 N ILE A 50 2.085 -7.130 -7.001 1.00 0.00 N ATOM 684 CA ILE A 50 2.808 -8.367 -6.734 1.00 0.00 C ATOM 685 C ILE A 50 2.901 -9.230 -7.988 1.00 0.00 C ATOM 686 O ILE A 50 3.905 -9.904 -8.219 1.00 0.00 O ATOM 687 CB ILE A 50 2.137 -9.181 -5.612 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.049 -8.349 -4.331 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.905 -10.470 -5.361 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.192 -8.981 -3.258 1.00 0.00 C ATOM 0 H ILE A 50 1.235 -7.011 -6.450 1.00 0.00 H new ATOM 0 HA ILE A 50 3.811 -8.084 -6.415 1.00 0.00 H new ATOM 0 HB ILE A 50 1.125 -9.439 -5.926 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.054 -8.195 -3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.647 -7.365 -4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.419 -11.034 -4.565 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.921 -11.068 -6.272 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.927 -10.233 -5.065 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.175 -8.336 -2.379 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.177 -9.110 -3.633 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.605 -9.953 -2.987 1.00 0.00 H new ATOM 702 N LYS A 51 1.847 -9.204 -8.797 1.00 0.00 N ATOM 703 CA LYS A 51 1.809 -9.982 -10.030 1.00 0.00 C ATOM 704 C LYS A 51 2.524 -9.247 -11.159 1.00 0.00 C ATOM 705 O LYS A 51 3.277 -9.848 -11.924 1.00 0.00 O ATOM 706 CB LYS A 51 0.360 -10.269 -10.431 1.00 0.00 C ATOM 707 CG LYS A 51 -0.453 -10.940 -9.337 1.00 0.00 C ATOM 708 CD LYS A 51 -1.550 -11.817 -9.916 1.00 0.00 C ATOM 709 CE LYS A 51 -2.636 -12.101 -8.891 1.00 0.00 C ATOM 710 NZ LYS A 51 -2.340 -13.323 -8.093 1.00 0.00 N ATOM 0 H LYS A 51 1.007 -8.652 -8.621 1.00 0.00 H new ATOM 0 HA LYS A 51 2.324 -10.926 -9.851 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.124 -9.332 -10.709 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.356 -10.905 -11.317 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.205 -11.544 -8.712 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.895 -10.180 -8.693 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.988 -11.327 -10.785 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.121 -12.757 -10.263 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.737 -11.246 -8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.592 -12.222 -9.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.128 -13.511 -7.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.219 -14.134 -8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.466 -13.178 -7.548 1.00 0.00 H new ATOM 724 N ALA A 52 2.285 -7.943 -11.255 1.00 0.00 N ATOM 725 CA ALA A 52 2.910 -7.126 -12.288 1.00 0.00 C ATOM 726 C ALA A 52 4.430 -7.161 -12.171 1.00 0.00 C ATOM 727 O ALA A 52 5.130 -7.420 -13.150 1.00 0.00 O ATOM 728 CB ALA A 52 2.405 -5.693 -12.205 1.00 0.00 C ATOM 0 H ALA A 52 1.663 -7.430 -10.630 1.00 0.00 H new ATOM 0 HA ALA A 52 2.637 -7.540 -13.259 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.880 -5.094 -12.982 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.324 -5.679 -12.346 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.648 -5.277 -11.227 1.00 0.00 H new ATOM 734 N GLN A 53 4.933 -6.899 -10.969 1.00 0.00 N ATOM 735 CA GLN A 53 6.370 -6.899 -10.727 1.00 0.00 C ATOM 736 C GLN A 53 6.921 -8.321 -10.719 1.00 0.00 C ATOM 737 O GLN A 53 7.784 -8.668 -11.524 1.00 0.00 O ATOM 738 CB GLN A 53 6.685 -6.211 -9.397 1.00 0.00 C ATOM 739 CG GLN A 53 6.590 -4.695 -9.459 1.00 0.00 C ATOM 740 CD GLN A 53 6.496 -4.059 -8.086 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.462 -3.477 -7.592 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.329 -4.167 -7.462 1.00 0.00 N ATOM 0 H GLN A 53 4.367 -6.684 -10.148 1.00 0.00 H new ATOM 0 HA GLN A 53 6.849 -6.347 -11.536 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.998 -6.579 -8.635 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.690 -6.491 -9.082 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.464 -4.301 -9.979 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.716 -4.413 -10.046 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.555 -4.658 -7.909 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.206 -3.759 -6.535 1.00 0.00 H new ATOM 751 N GLY A 54 6.415 -9.142 -9.803 1.00 0.00 N ATOM 752 CA GLY A 54 6.868 -10.517 -9.708 1.00 0.00 C ATOM 753 C GLY A 54 6.211 -11.267 -8.566 1.00 0.00 C ATOM 754 O GLY A 54 6.648 -11.172 -7.420 1.00 0.00 O ATOM 0 H GLY A 54 5.700 -8.879 -9.125 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.657 -11.031 -10.645 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.950 -10.531 -9.573 1.00 0.00 H new ATOM 758 N ALA A 55 5.156 -12.012 -8.880 1.00 0.00 N ATOM 759 CA ALA A 55 4.438 -12.781 -7.871 1.00 0.00 C ATOM 760 C ALA A 55 5.373 -13.739 -7.141 1.00 0.00 C ATOM 761 O ALA A 55 5.275 -13.915 -5.926 1.00 0.00 O ATOM 762 CB ALA A 55 3.289 -13.547 -8.510 1.00 0.00 C ATOM 0 H ALA A 55 4.780 -12.099 -9.824 1.00 0.00 H new ATOM 0 HA ALA A 55 4.033 -12.083 -7.139 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.762 -14.117 -7.745 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.600 -12.845 -8.979 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.681 -14.229 -9.264 1.00 0.00 H new ATOM 768 N THR A 56 6.281 -14.358 -7.890 1.00 0.00 N ATOM 769 CA THR A 56 7.233 -15.299 -7.314 1.00 0.00 C ATOM 770 C THR A 56 8.491 -14.585 -6.834 1.00 0.00 C ATOM 771 O THR A 56 9.040 -14.912 -5.783 1.00 0.00 O ATOM 772 CB THR A 56 7.630 -16.388 -8.329 1.00 0.00 C ATOM 773 OG1 THR A 56 6.456 -17.010 -8.864 1.00 0.00 O ATOM 774 CG2 THR A 56 8.514 -17.440 -7.676 1.00 0.00 C ATOM 0 H THR A 56 6.377 -14.224 -8.897 1.00 0.00 H new ATOM 0 HA THR A 56 6.738 -15.768 -6.463 1.00 0.00 H new ATOM 0 HB THR A 56 8.190 -15.915 -9.136 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.717 -17.700 -9.510 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.781 -18.198 -8.412 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.420 -16.968 -7.295 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.975 -17.908 -6.852 1.00 0.00 H new ATOM 782 N GLY A 57 8.944 -13.606 -7.613 1.00 0.00 N ATOM 783 CA GLY A 57 10.135 -12.860 -7.250 1.00 0.00 C ATOM 784 C GLY A 57 9.850 -11.771 -6.235 1.00 0.00 C ATOM 785 O GLY A 57 8.923 -11.888 -5.434 1.00 0.00 O ATOM 0 H GLY A 57 8.507 -13.317 -8.488 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.879 -13.545 -6.844 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.567 -12.414 -8.145 1.00 0.00 H new ATOM 789 N GLU A 58 10.650 -10.710 -6.267 1.00 0.00 N ATOM 790 CA GLU A 58 10.480 -9.597 -5.340 1.00 0.00 C ATOM 791 C GLU A 58 9.485 -8.579 -5.890 1.00 0.00 C ATOM 792 O GLU A 58 9.282 -8.483 -7.100 1.00 0.00 O ATOM 793 CB GLU A 58 11.824 -8.919 -5.071 1.00 0.00 C ATOM 794 CG GLU A 58 12.457 -8.308 -6.310 1.00 0.00 C ATOM 795 CD GLU A 58 13.894 -7.881 -6.081 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.241 -7.563 -4.924 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.672 -7.865 -7.058 1.00 0.00 O ATOM 0 H GLU A 58 11.422 -10.598 -6.924 1.00 0.00 H new ATOM 0 HA GLU A 58 10.088 -9.994 -4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.684 -8.139 -4.323 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.511 -9.650 -4.645 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.422 -9.031 -7.125 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.871 -7.444 -6.624 1.00 0.00 H new ATOM 804 N VAL A 59 8.866 -7.821 -4.991 1.00 0.00 N ATOM 805 CA VAL A 59 7.892 -6.809 -5.384 1.00 0.00 C ATOM 806 C VAL A 59 8.124 -5.502 -4.634 1.00 0.00 C ATOM 807 O VAL A 59 7.946 -5.433 -3.418 1.00 0.00 O ATOM 808 CB VAL A 59 6.451 -7.287 -5.127 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.457 -6.175 -5.427 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.144 -8.525 -5.958 1.00 0.00 C ATOM 0 H VAL A 59 9.022 -7.888 -3.985 1.00 0.00 H new ATOM 0 HA VAL A 59 8.025 -6.640 -6.452 1.00 0.00 H new ATOM 0 HB VAL A 59 6.357 -7.551 -4.074 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.444 -6.532 -5.239 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.665 -5.319 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.549 -5.877 -6.471 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.122 -8.849 -5.764 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.255 -8.290 -7.016 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.835 -9.324 -5.689 1.00 0.00 H new ATOM 820 N TYR A 60 8.521 -4.468 -5.367 1.00 0.00 N ATOM 821 CA TYR A 60 8.779 -3.163 -4.771 1.00 0.00 C ATOM 822 C TYR A 60 7.479 -2.391 -4.567 1.00 0.00 C ATOM 823 O TYR A 60 6.408 -2.833 -4.985 1.00 0.00 O ATOM 824 CB TYR A 60 9.732 -2.355 -5.653 1.00 0.00 C ATOM 825 CG TYR A 60 11.155 -2.866 -5.632 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.432 -4.217 -5.795 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.223 -1.996 -5.448 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.731 -4.688 -5.776 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.525 -2.458 -5.429 1.00 0.00 C ATOM 830 CZ TYR A 60 13.774 -3.805 -5.593 1.00 0.00 C ATOM 831 OH TYR A 60 15.069 -4.269 -5.573 1.00 0.00 O ATOM 0 H TYR A 60 8.671 -4.508 -6.375 1.00 0.00 H new ATOM 0 HA TYR A 60 9.243 -3.322 -3.798 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.365 -2.370 -6.679 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.723 -1.315 -5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.618 -4.912 -5.939 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.032 -0.941 -5.318 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.928 -5.742 -5.904 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.344 -1.768 -5.286 1.00 0.00 H new ATOM 0 HH TYR A 60 15.683 -3.518 -5.436 1.00 0.00 H new ATOM 841 N CYS A 61 7.581 -1.233 -3.924 1.00 0.00 N ATOM 842 CA CYS A 61 6.416 -0.396 -3.663 1.00 0.00 C ATOM 843 C CYS A 61 5.452 -0.424 -4.846 1.00 0.00 C ATOM 844 O CYS A 61 5.850 -0.317 -6.006 1.00 0.00 O ATOM 845 CB CYS A 61 6.849 1.043 -3.377 1.00 0.00 C ATOM 846 SG CYS A 61 5.631 2.011 -2.429 1.00 0.00 S ATOM 0 H CYS A 61 8.460 -0.852 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 61 5.902 -0.793 -2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.790 1.026 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.042 1.548 -4.323 1.00 0.00 H new ATOM 0 HG CYS A 61 6.191 2.477 -1.352 1.00 0.00 H new ATOM 851 N PRO A 62 4.153 -0.570 -4.547 1.00 0.00 N ATOM 852 CA PRO A 62 3.105 -0.614 -5.571 1.00 0.00 C ATOM 853 C PRO A 62 2.898 0.737 -6.247 1.00 0.00 C ATOM 854 O PRO A 62 2.001 0.897 -7.074 1.00 0.00 O ATOM 855 CB PRO A 62 1.855 -1.014 -4.782 1.00 0.00 C ATOM 856 CG PRO A 62 2.124 -0.559 -3.390 1.00 0.00 C ATOM 857 CD PRO A 62 3.606 -0.703 -3.186 1.00 0.00 C ATOM 0 HA PRO A 62 3.354 -1.301 -6.380 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.962 -0.539 -5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.690 -2.091 -4.822 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.810 0.475 -3.250 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.571 -1.161 -2.669 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.996 0.066 -2.519 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.859 -1.667 -2.744 1.00 0.00 H new ATOM 865 N SER A 63 3.733 1.707 -5.889 1.00 0.00 N ATOM 866 CA SER A 63 3.639 3.046 -6.459 1.00 0.00 C ATOM 867 C SER A 63 4.600 3.205 -7.633 1.00 0.00 C ATOM 868 O SER A 63 4.320 3.932 -8.586 1.00 0.00 O ATOM 869 CB SER A 63 3.941 4.100 -5.392 1.00 0.00 C ATOM 870 OG SER A 63 5.336 4.211 -5.165 1.00 0.00 O ATOM 0 H SER A 63 4.482 1.591 -5.207 1.00 0.00 H new ATOM 0 HA SER A 63 2.621 3.189 -6.823 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.543 5.065 -5.706 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.438 3.835 -4.462 1.00 0.00 H new ATOM 0 HG SER A 63 5.588 3.654 -4.399 1.00 0.00 H new ATOM 876 N GLY A 64 5.737 2.519 -7.557 1.00 0.00 N ATOM 877 CA GLY A 64 6.723 2.597 -8.619 1.00 0.00 C ATOM 878 C GLY A 64 7.846 3.563 -8.298 1.00 0.00 C ATOM 879 O GLY A 64 8.417 4.181 -9.195 1.00 0.00 O ATOM 0 H GLY A 64 5.992 1.911 -6.779 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.140 1.606 -8.797 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.234 2.907 -9.542 1.00 0.00 H new ATOM 883 N GLU A 65 8.162 3.694 -7.013 1.00 0.00 N ATOM 884 CA GLU A 65 9.223 4.593 -6.576 1.00 0.00 C ATOM 885 C GLU A 65 10.299 3.833 -5.807 1.00 0.00 C ATOM 886 O GLU A 65 11.074 4.422 -5.053 1.00 0.00 O ATOM 887 CB GLU A 65 8.648 5.709 -5.701 1.00 0.00 C ATOM 888 CG GLU A 65 7.647 6.595 -6.424 1.00 0.00 C ATOM 889 CD GLU A 65 8.263 7.337 -7.594 1.00 0.00 C ATOM 890 OE1 GLU A 65 9.416 7.799 -7.464 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.592 7.455 -8.641 1.00 0.00 O ATOM 0 H GLU A 65 7.699 3.189 -6.257 1.00 0.00 H new ATOM 0 HA GLU A 65 9.678 5.034 -7.463 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.165 5.265 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.466 6.327 -5.331 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.819 5.984 -6.782 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.231 7.316 -5.720 1.00 0.00 H new ATOM 898 N LYS A 66 10.341 2.519 -6.002 1.00 0.00 N ATOM 899 CA LYS A 66 11.321 1.676 -5.328 1.00 0.00 C ATOM 900 C LYS A 66 11.661 2.232 -3.949 1.00 0.00 C ATOM 901 O LYS A 66 12.832 2.352 -3.588 1.00 0.00 O ATOM 902 CB LYS A 66 12.592 1.562 -6.172 1.00 0.00 C ATOM 903 CG LYS A 66 12.411 0.744 -7.439 1.00 0.00 C ATOM 904 CD LYS A 66 13.563 0.953 -8.408 1.00 0.00 C ATOM 905 CE LYS A 66 14.717 0.006 -8.115 1.00 0.00 C ATOM 906 NZ LYS A 66 15.863 0.226 -9.039 1.00 0.00 N ATOM 0 H LYS A 66 9.707 2.015 -6.622 1.00 0.00 H new ATOM 0 HA LYS A 66 10.886 0.685 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.930 2.563 -6.441 1.00 0.00 H new ATOM 0 HB3 LYS A 66 13.380 1.111 -5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 66 12.337 -0.313 -7.183 1.00 0.00 H new ATOM 0 HG3 LYS A 66 11.474 1.022 -7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 66 13.214 0.798 -9.429 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.912 1.984 -8.344 1.00 0.00 H new ATOM 0 HE2 LYS A 66 15.048 0.145 -7.086 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.372 -1.024 -8.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 16.629 -0.438 -8.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.554 0.069 -10.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 16.209 1.202 -8.937 1.00 0.00 H new ATOM 920 N CYS A 67 10.630 2.568 -3.181 1.00 0.00 N ATOM 921 CA CYS A 67 10.819 3.111 -1.841 1.00 0.00 C ATOM 922 C CYS A 67 11.526 2.102 -0.941 1.00 0.00 C ATOM 923 O CYS A 67 10.998 1.034 -0.629 1.00 0.00 O ATOM 924 CB CYS A 67 9.471 3.499 -1.231 1.00 0.00 C ATOM 925 SG CYS A 67 8.376 4.412 -2.365 1.00 0.00 S ATOM 0 H CYS A 67 9.655 2.474 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 67 11.444 4.001 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.961 2.595 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.647 4.108 -0.345 1.00 0.00 H new ATOM 0 HG CYS A 67 7.285 3.732 -2.556 1.00 0.00 H new ATOM 930 N PRO A 68 12.750 2.446 -0.512 1.00 0.00 N ATOM 931 CA PRO A 68 13.555 1.585 0.359 1.00 0.00 C ATOM 932 C PRO A 68 12.982 1.488 1.768 1.00 0.00 C ATOM 933 O PRO A 68 12.177 2.324 2.181 1.00 0.00 O ATOM 934 CB PRO A 68 14.918 2.281 0.382 1.00 0.00 C ATOM 935 CG PRO A 68 14.619 3.710 0.088 1.00 0.00 C ATOM 936 CD PRO A 68 13.441 3.703 -0.845 1.00 0.00 C ATOM 0 HA PRO A 68 13.591 0.558 -0.003 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.403 2.170 1.352 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.592 1.856 -0.362 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.389 4.257 1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.477 4.202 -0.370 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.798 4.569 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.755 3.725 -1.889 1.00 0.00 H new ATOM 944 N LEU A 69 13.402 0.464 2.503 1.00 0.00 N ATOM 945 CA LEU A 69 12.930 0.258 3.868 1.00 0.00 C ATOM 946 C LEU A 69 13.372 1.402 4.775 1.00 0.00 C ATOM 947 O LEU A 69 14.516 1.851 4.713 1.00 0.00 O ATOM 948 CB LEU A 69 13.453 -1.072 4.414 1.00 0.00 C ATOM 949 CG LEU A 69 12.590 -2.301 4.128 1.00 0.00 C ATOM 950 CD1 LEU A 69 13.451 -3.552 4.052 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.512 -2.456 5.191 1.00 0.00 C ATOM 0 H LEU A 69 14.068 -0.236 2.177 1.00 0.00 H new ATOM 0 HA LEU A 69 11.840 0.233 3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.446 -1.246 4.000 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.569 -0.978 5.494 1.00 0.00 H new ATOM 0 HG LEU A 69 12.102 -2.162 3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.819 -4.417 3.848 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.184 -3.441 3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.968 -3.696 5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 69 10.908 -3.336 4.971 1.00 0.00 H new ATOM 0 HD22 LEU A 69 11.979 -2.572 6.169 1.00 0.00 H new ATOM 0 HD23 LEU A 69 10.876 -1.571 5.196 1.00 0.00 H new ATOM 1041 N TRP A 76 11.686 -3.066 0.513 1.00 0.00 N ATOM 1042 CA TRP A 76 10.820 -4.101 1.066 1.00 0.00 C ATOM 1043 C TRP A 76 10.090 -4.850 -0.043 1.00 0.00 C ATOM 1044 O TRP A 76 9.317 -4.261 -0.798 1.00 0.00 O ATOM 1045 CB TRP A 76 9.809 -3.485 2.034 1.00 0.00 C ATOM 1046 CG TRP A 76 9.215 -2.202 1.536 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.758 -0.953 1.641 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.965 -2.043 0.857 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.920 -0.027 1.068 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.814 -0.670 0.580 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.959 -2.926 0.455 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.697 -0.163 -0.080 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.852 -2.421 -0.199 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.728 -1.050 -0.462 1.00 0.00 C ATOM 0 HA TRP A 76 11.445 -4.811 1.608 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.008 -4.201 2.216 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.298 -3.303 2.991 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.706 -0.727 2.106 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.094 0.977 1.015 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.046 -3.984 0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.599 0.893 -0.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.068 -3.094 -0.513 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.850 -0.687 -0.976 1.00 0.00 H new ATOM 1065 N ALA A 77 10.341 -6.152 -0.137 1.00 0.00 N ATOM 1066 CA ALA A 77 9.705 -6.981 -1.153 1.00 0.00 C ATOM 1067 C ALA A 77 8.828 -8.053 -0.517 1.00 0.00 C ATOM 1068 O ALA A 77 9.312 -8.901 0.234 1.00 0.00 O ATOM 1069 CB ALA A 77 10.758 -7.620 -2.047 1.00 0.00 C ATOM 0 H ALA A 77 10.980 -6.655 0.478 1.00 0.00 H new ATOM 0 HA ALA A 77 9.067 -6.341 -1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.269 -8.237 -2.801 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.341 -6.840 -2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.419 -8.242 -1.443 1.00 0.00 H new ATOM 1075 N PHE A 78 7.535 -8.010 -0.820 1.00 0.00 N ATOM 1076 CA PHE A 78 6.589 -8.978 -0.276 1.00 0.00 C ATOM 1077 C PHE A 78 7.207 -10.372 -0.221 1.00 0.00 C ATOM 1078 O PHE A 78 8.034 -10.728 -1.060 1.00 0.00 O ATOM 1079 CB PHE A 78 5.313 -9.006 -1.120 1.00 0.00 C ATOM 1080 CG PHE A 78 4.439 -7.800 -0.926 1.00 0.00 C ATOM 1081 CD1 PHE A 78 3.943 -7.483 0.328 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.113 -6.984 -1.997 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.137 -6.374 0.510 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.309 -5.874 -1.822 1.00 0.00 C ATOM 1085 CZ PHE A 78 2.821 -5.568 -0.567 1.00 0.00 C ATOM 0 H PHE A 78 7.118 -7.315 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 78 6.338 -8.671 0.739 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.585 -9.082 -2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.743 -9.901 -0.873 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.189 -8.109 1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.492 -7.218 -2.981 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.755 -6.138 1.492 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.063 -5.246 -2.666 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.193 -4.700 -0.427 1.00 0.00 H new ATOM 1095 N MET A 79 6.800 -11.155 0.772 1.00 0.00 N ATOM 1096 CA MET A 79 7.314 -12.510 0.936 1.00 0.00 C ATOM 1097 C MET A 79 6.174 -13.523 0.969 1.00 0.00 C ATOM 1098 O MET A 79 5.020 -13.163 1.199 1.00 0.00 O ATOM 1099 CB MET A 79 8.140 -12.613 2.219 1.00 0.00 C ATOM 1100 CG MET A 79 9.265 -11.594 2.302 1.00 0.00 C ATOM 1101 SD MET A 79 10.600 -11.938 1.139 1.00 0.00 S ATOM 1102 CE MET A 79 12.028 -11.476 2.117 1.00 0.00 C ATOM 0 H MET A 79 6.116 -10.875 1.475 1.00 0.00 H new ATOM 0 HA MET A 79 7.953 -12.736 0.082 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.480 -12.484 3.077 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.563 -13.615 2.290 1.00 0.00 H new ATOM 0 HG2 MET A 79 8.865 -10.599 2.106 1.00 0.00 H new ATOM 0 HG3 MET A 79 9.665 -11.582 3.316 1.00 0.00 H new ATOM 0 HE1 MET A 79 12.935 -11.633 1.533 1.00 0.00 H new ATOM 0 HE2 MET A 79 11.953 -10.425 2.396 1.00 0.00 H new ATOM 0 HE3 MET A 79 12.066 -12.089 3.018 1.00 0.00 H new ATOM 1112 N GLN A 80 6.506 -14.789 0.736 1.00 0.00 N ATOM 1113 CA GLN A 80 5.509 -15.852 0.738 1.00 0.00 C ATOM 1114 C GLN A 80 4.395 -15.553 1.736 1.00 0.00 C ATOM 1115 O GLN A 80 3.218 -15.769 1.452 1.00 0.00 O ATOM 1116 CB GLN A 80 6.164 -17.193 1.073 1.00 0.00 C ATOM 1117 CG GLN A 80 7.053 -17.731 -0.036 1.00 0.00 C ATOM 1118 CD GLN A 80 8.458 -17.165 0.017 1.00 0.00 C ATOM 1119 OE1 GLN A 80 9.327 -17.694 0.712 1.00 0.00 O ATOM 1120 NE2 GLN A 80 8.691 -16.085 -0.718 1.00 0.00 N ATOM 0 H GLN A 80 7.457 -15.103 0.544 1.00 0.00 H new ATOM 0 HA GLN A 80 5.072 -15.908 -0.259 1.00 0.00 H new ATOM 0 HB2 GLN A 80 6.757 -17.081 1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 80 5.385 -17.924 1.289 1.00 0.00 H new ATOM 0 HG2 GLN A 80 7.100 -18.818 0.036 1.00 0.00 H new ATOM 0 HG3 GLN A 80 6.606 -17.495 -1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 80 7.942 -15.679 -1.279 1.00 0.00 H new ATOM 0 HE22 GLN A 80 9.619 -15.661 -0.722 1.00 0.00 H new ATOM 1129 N GLY A 81 4.776 -15.053 2.908 1.00 0.00 N ATOM 1130 CA GLY A 81 3.798 -14.733 3.931 1.00 0.00 C ATOM 1131 C GLY A 81 2.804 -13.684 3.474 1.00 0.00 C ATOM 1132 O GLY A 81 1.630 -13.985 3.262 1.00 0.00 O ATOM 0 H GLY A 81 5.744 -14.864 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.262 -15.639 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.313 -14.377 4.823 1.00 0.00 H new ATOM 1136 N GLU A 82 3.274 -12.450 3.325 1.00 0.00 N ATOM 1137 CA GLU A 82 2.416 -11.353 2.893 1.00 0.00 C ATOM 1138 C GLU A 82 1.834 -11.630 1.510 1.00 0.00 C ATOM 1139 O GLU A 82 0.622 -11.549 1.307 1.00 0.00 O ATOM 1140 CB GLU A 82 3.200 -10.039 2.874 1.00 0.00 C ATOM 1141 CG GLU A 82 2.344 -8.815 3.153 1.00 0.00 C ATOM 1142 CD GLU A 82 2.275 -8.476 4.629 1.00 0.00 C ATOM 1143 OE1 GLU A 82 1.383 -9.011 5.320 1.00 0.00 O ATOM 1144 OE2 GLU A 82 3.112 -7.674 5.093 1.00 0.00 O ATOM 0 H GLU A 82 4.244 -12.185 3.497 1.00 0.00 H new ATOM 0 HA GLU A 82 1.594 -11.267 3.604 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.997 -10.091 3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.677 -9.924 1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.747 -7.962 2.607 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.336 -8.988 2.776 1.00 0.00 H new ATOM 1151 N ILE A 83 2.706 -11.956 0.562 1.00 0.00 N ATOM 1152 CA ILE A 83 2.279 -12.246 -0.802 1.00 0.00 C ATOM 1153 C ILE A 83 0.958 -13.007 -0.814 1.00 0.00 C ATOM 1154 O ILE A 83 0.110 -12.784 -1.677 1.00 0.00 O ATOM 1155 CB ILE A 83 3.339 -13.066 -1.561 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.642 -12.273 -1.679 1.00 0.00 C ATOM 1157 CG2 ILE A 83 2.821 -13.453 -2.938 1.00 0.00 C ATOM 1158 CD1 ILE A 83 5.732 -13.009 -2.426 1.00 0.00 C ATOM 0 H ILE A 83 3.712 -12.026 0.713 1.00 0.00 H new ATOM 0 HA ILE A 83 2.147 -11.287 -1.303 1.00 0.00 H new ATOM 0 HB ILE A 83 3.542 -13.978 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.439 -11.330 -2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.000 -12.027 -0.679 1.00 0.00 H new ATOM 0 HG21 ILE A 83 3.581 -14.032 -3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 83 1.917 -14.053 -2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.594 -12.552 -3.508 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.626 -12.387 -2.471 1.00 0.00 H new ATOM 0 HD12 ILE A 83 5.963 -13.940 -1.908 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.393 -13.231 -3.438 1.00 0.00 H new ATOM 1170 N ALA A 84 0.790 -13.905 0.151 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.430 -14.697 0.253 1.00 0.00 C ATOM 1172 C ALA A 84 -1.462 -14.003 1.136 1.00 0.00 C ATOM 1173 O ALA A 84 -2.653 -13.988 0.822 1.00 0.00 O ATOM 1174 CB ALA A 84 -0.115 -16.083 0.796 1.00 0.00 C ATOM 0 H ALA A 84 1.483 -14.102 0.873 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.854 -14.798 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -1.035 -16.664 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.581 -16.587 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.334 -15.993 1.785 1.00 0.00 H new ATOM 1180 N THR A 85 -0.999 -13.429 2.242 1.00 0.00 N ATOM 1181 CA THR A 85 -1.882 -12.735 3.170 1.00 0.00 C ATOM 1182 C THR A 85 -2.706 -11.671 2.454 1.00 0.00 C ATOM 1183 O THR A 85 -3.914 -11.564 2.663 1.00 0.00 O ATOM 1184 CB THR A 85 -1.088 -12.072 4.312 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.395 -13.069 5.071 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.012 -11.282 5.226 1.00 0.00 C ATOM 0 H THR A 85 -0.017 -13.431 2.517 1.00 0.00 H new ATOM 0 HA THR A 85 -2.551 -13.486 3.591 1.00 0.00 H new ATOM 0 HB THR A 85 -0.365 -11.385 3.871 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.327 -13.449 4.529 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.429 -10.823 6.024 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.515 -10.504 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.755 -11.952 5.659 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.045 -10.886 1.610 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.717 -9.832 0.862 1.00 0.00 C ATOM 1196 C ILE A 86 -3.518 -10.408 -0.301 1.00 0.00 C ATOM 1197 O ILE A 86 -4.669 -10.030 -0.525 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.713 -8.799 0.318 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.869 -8.226 1.458 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.444 -7.686 -0.418 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.456 -7.656 1.002 1.00 0.00 C ATOM 0 H ILE A 86 -1.044 -10.960 1.427 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.395 -9.336 1.556 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.047 -9.298 -0.386 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.437 -7.444 1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.684 -9.010 2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.721 -6.964 -0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.005 -8.108 -1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.131 -7.187 0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 86 1.001 -7.268 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 86 1.044 -8.439 0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 86 0.280 -6.849 0.290 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.902 -11.325 -1.039 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.558 -11.956 -2.179 1.00 0.00 C ATOM 1215 C LEU A 87 -4.888 -12.578 -1.767 1.00 0.00 C ATOM 1216 O LEU A 87 -5.944 -12.205 -2.278 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.649 -13.025 -2.788 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.592 -12.525 -3.774 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.675 -13.663 -4.196 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.254 -11.893 -4.990 1.00 0.00 C ATOM 0 H LEU A 87 -1.950 -11.648 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.754 -11.186 -2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -2.142 -13.547 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.274 -13.758 -3.297 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.989 -11.765 -3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.071 -13.289 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.174 -14.071 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -1.263 -14.446 -4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.487 -11.543 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.881 -12.632 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.869 -11.051 -4.673 1.00 0.00 H new