USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=20 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 21:sc= 0.882 USER MOD Set 1.2: A 35 SER OG : rot -130:sc= 0 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.606 X(o=0.12,f=-0.017) USER MOD Set 1.4: A 61 CYS SG : rot 52:sc= -0.938 USER MOD Set 1.5: A 63 SER OG : rot -93:sc= 0.136 USER MOD Set 1.6: A 67 CYS SG : rot 105:sc= 0.641 USER MOD Set 2.1: A 18 CYS SG : rot 22:sc= 1.12 USER MOD Set 2.2: A 21 CYS SG : rot 51:sc= 0.286 USER MOD Set 2.3: A 42 CYS SG : rot -6:sc= -1.35! USER MOD Set 2.4: A 45 CYS SG : rot 166:sc= -1.38! USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -130:sc= 0.542 USER MOD Single : A 22 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.019) USER MOD Single : A 32 GLN : amide:sc= -2.01! K(o=-2!,f=-2.5) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -113:sc= 1.64 (180deg=-0.742) USER MOD Single : A 46 SER OG : rot 80:sc= -1.21 USER MOD Single : A 49 SER OG : rot 100:sc= -0.458 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -4.37! C(o=-4.4!,f=-12!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot -5:sc= 0.199 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 160:sc= -0.185 (180deg=-0.814) USER MOD Single : A 80 GLN : amide:sc= -1.95! C(o=-1.9!,f=-2!) USER MOD Single : A 85 THR OG1 : rot 70:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.720 7.487 4.069 1.00 0.00 N ATOM 184 CA CYS A 17 -7.286 7.026 2.807 1.00 0.00 C ATOM 185 C CYS A 17 -6.210 6.401 1.925 1.00 0.00 C ATOM 186 O CYS A 17 -5.016 6.619 2.134 1.00 0.00 O ATOM 187 CB CYS A 17 -7.956 8.187 2.070 1.00 0.00 C ATOM 188 SG CYS A 17 -9.599 8.609 2.695 1.00 0.00 S ATOM 0 HA CYS A 17 -8.035 6.266 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.315 9.066 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.035 7.935 1.013 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.082 9.603 2.010 1.00 0.00 H new ATOM 194 N CYS A 18 -6.640 5.621 0.939 1.00 0.00 N ATOM 195 CA CYS A 18 -5.715 4.961 0.026 1.00 0.00 C ATOM 196 C CYS A 18 -5.134 5.957 -0.974 1.00 0.00 C ATOM 197 O CYS A 18 -5.714 7.014 -1.224 1.00 0.00 O ATOM 198 CB CYS A 18 -6.422 3.828 -0.720 1.00 0.00 C ATOM 199 SG CYS A 18 -5.310 2.790 -1.723 1.00 0.00 S ATOM 0 H CYS A 18 -7.624 5.430 0.752 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.898 4.545 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.936 3.196 0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.186 4.256 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.095 2.893 -1.271 1.00 0.00 H new ATOM 204 N THR A 19 -3.983 5.613 -1.543 1.00 0.00 N ATOM 205 CA THR A 19 -3.322 6.476 -2.514 1.00 0.00 C ATOM 206 C THR A 19 -3.840 6.216 -3.924 1.00 0.00 C ATOM 207 O THR A 19 -4.018 7.146 -4.711 1.00 0.00 O ATOM 208 CB THR A 19 -1.795 6.277 -2.496 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.256 6.734 -1.251 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.137 7.026 -3.645 1.00 0.00 C ATOM 0 H THR A 19 -3.489 4.742 -1.348 1.00 0.00 H new ATOM 0 HA THR A 19 -3.550 7.503 -2.229 1.00 0.00 H new ATOM 0 HB THR A 19 -1.589 5.213 -2.612 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.499 7.332 -1.422 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.059 6.870 -3.611 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.528 6.655 -4.592 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.353 8.091 -3.556 1.00 0.00 H new ATOM 218 N ILE A 20 -4.082 4.947 -4.235 1.00 0.00 N ATOM 219 CA ILE A 20 -4.582 4.565 -5.550 1.00 0.00 C ATOM 220 C ILE A 20 -6.093 4.746 -5.637 1.00 0.00 C ATOM 221 O ILE A 20 -6.608 5.307 -6.605 1.00 0.00 O ATOM 222 CB ILE A 20 -4.231 3.103 -5.883 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.714 2.929 -5.979 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.901 2.681 -7.182 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.260 1.494 -5.827 1.00 0.00 C ATOM 0 H ILE A 20 -3.940 4.166 -3.594 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.098 5.220 -6.274 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.601 2.464 -5.081 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.373 3.310 -6.942 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.237 3.536 -5.209 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.644 1.645 -7.404 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.982 2.772 -7.080 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.558 3.322 -7.994 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.174 1.446 -5.906 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.570 1.115 -4.853 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.708 0.885 -6.612 1.00 0.00 H new ATOM 237 N CYS A 21 -6.800 4.269 -4.618 1.00 0.00 N ATOM 238 CA CYS A 21 -8.254 4.378 -4.577 1.00 0.00 C ATOM 239 C CYS A 21 -8.682 5.778 -4.144 1.00 0.00 C ATOM 240 O CYS A 21 -9.587 6.371 -4.731 1.00 0.00 O ATOM 241 CB CYS A 21 -8.838 3.336 -3.622 1.00 0.00 C ATOM 242 SG CYS A 21 -8.252 1.638 -3.926 1.00 0.00 S ATOM 0 H CYS A 21 -6.390 3.803 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.636 4.194 -5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.589 3.617 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.925 3.354 -3.702 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.953 1.631 -3.987 1.00 0.00 H new ATOM 247 N HIS A 22 -8.024 6.299 -3.114 1.00 0.00 N ATOM 248 CA HIS A 22 -8.336 7.629 -2.602 1.00 0.00 C ATOM 249 C HIS A 22 -9.794 7.714 -2.162 1.00 0.00 C ATOM 250 O HIS A 22 -10.461 8.724 -2.383 1.00 0.00 O ATOM 251 CB HIS A 22 -8.050 8.688 -3.667 1.00 0.00 C ATOM 252 CG HIS A 22 -7.793 10.051 -3.103 1.00 0.00 C ATOM 253 ND1 HIS A 22 -7.973 11.212 -3.826 1.00 0.00 N ATOM 254 CD2 HIS A 22 -7.369 10.436 -1.876 1.00 0.00 C ATOM 255 CE1 HIS A 22 -7.669 12.251 -3.069 1.00 0.00 C ATOM 256 NE2 HIS A 22 -7.299 11.808 -1.881 1.00 0.00 N ATOM 0 H HIS A 22 -7.272 5.821 -2.617 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.702 7.815 -1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.185 8.377 -4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.897 8.741 -4.351 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.130 9.786 -1.048 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.715 13.287 -3.370 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.009 12.390 -1.095 1.00 0.00 H new ATOM 380 N PHE A 30 -4.321 -2.193 5.531 1.00 0.00 N ATOM 381 CA PHE A 30 -3.796 -1.726 4.253 1.00 0.00 C ATOM 382 C PHE A 30 -2.271 -1.669 4.281 1.00 0.00 C ATOM 383 O PHE A 30 -1.665 -1.452 5.331 1.00 0.00 O ATOM 384 CB PHE A 30 -4.363 -0.345 3.919 1.00 0.00 C ATOM 385 CG PHE A 30 -3.831 0.751 4.798 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.576 1.292 4.571 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.586 1.240 5.852 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.084 2.300 5.378 1.00 0.00 C ATOM 389 CE2 PHE A 30 -4.099 2.248 6.662 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.846 2.778 6.426 1.00 0.00 C ATOM 0 HA PHE A 30 -4.102 -2.433 3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.135 -0.109 2.880 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.449 -0.376 4.008 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.975 0.922 3.754 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.566 0.829 6.043 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.104 2.714 5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.698 2.621 7.479 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.463 3.564 7.059 1.00 0.00 H new ATOM 400 N VAL A 31 -1.656 -1.865 3.119 1.00 0.00 N ATOM 401 CA VAL A 31 -0.203 -1.836 3.008 1.00 0.00 C ATOM 402 C VAL A 31 0.325 -0.408 3.083 1.00 0.00 C ATOM 403 O VAL A 31 0.170 0.371 2.144 1.00 0.00 O ATOM 404 CB VAL A 31 0.273 -2.479 1.692 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.792 -2.471 1.612 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.269 -3.895 1.565 1.00 0.00 C ATOM 0 H VAL A 31 -2.142 -2.046 2.241 1.00 0.00 H new ATOM 0 HA VAL A 31 0.190 -2.411 3.847 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.113 -1.891 0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.109 -2.929 0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.153 -1.443 1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.203 -3.035 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.077 -4.334 0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.086 -4.497 2.402 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.359 -3.870 1.573 1.00 0.00 H new ATOM 416 N GLN A 32 0.950 -0.072 4.207 1.00 0.00 N ATOM 417 CA GLN A 32 1.502 1.263 4.405 1.00 0.00 C ATOM 418 C GLN A 32 3.014 1.263 4.205 1.00 0.00 C ATOM 419 O GLN A 32 3.730 0.467 4.813 1.00 0.00 O ATOM 420 CB GLN A 32 1.160 1.777 5.804 1.00 0.00 C ATOM 421 CG GLN A 32 1.202 3.292 5.923 1.00 0.00 C ATOM 422 CD GLN A 32 2.617 3.837 5.938 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.409 3.517 6.825 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.942 4.666 4.953 1.00 0.00 N ATOM 0 H GLN A 32 1.087 -0.706 4.994 1.00 0.00 H new ATOM 0 HA GLN A 32 1.057 1.926 3.663 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.165 1.427 6.077 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.858 1.345 6.521 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.655 3.733 5.090 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.690 3.595 6.836 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.254 4.904 4.239 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.880 5.065 4.911 1.00 0.00 H new ATOM 433 N CYS A 33 3.493 2.160 3.350 1.00 0.00 N ATOM 434 CA CYS A 33 4.920 2.263 3.069 1.00 0.00 C ATOM 435 C CYS A 33 5.712 2.492 4.354 1.00 0.00 C ATOM 436 O CYS A 33 5.445 3.418 5.120 1.00 0.00 O ATOM 437 CB CYS A 33 5.186 3.402 2.083 1.00 0.00 C ATOM 438 SG CYS A 33 6.538 3.069 0.910 1.00 0.00 S ATOM 0 H CYS A 33 2.914 2.826 2.839 1.00 0.00 H new ATOM 0 HA CYS A 33 5.246 1.323 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.274 3.603 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.421 4.307 2.644 1.00 0.00 H new ATOM 0 HG CYS A 33 6.743 1.787 0.837 1.00 0.00 H new ATOM 443 N PRO A 34 6.710 1.630 4.595 1.00 0.00 N ATOM 444 CA PRO A 34 7.562 1.717 5.784 1.00 0.00 C ATOM 445 C PRO A 34 8.487 2.929 5.747 1.00 0.00 C ATOM 446 O PRO A 34 9.317 3.116 6.637 1.00 0.00 O ATOM 447 CB PRO A 34 8.376 0.422 5.734 1.00 0.00 C ATOM 448 CG PRO A 34 8.399 0.045 4.293 1.00 0.00 C ATOM 449 CD PRO A 34 7.085 0.503 3.724 1.00 0.00 C ATOM 0 HA PRO A 34 6.977 1.833 6.696 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.384 0.573 6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.916 -0.358 6.340 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.234 0.521 3.779 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.522 -1.031 4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.184 0.815 2.684 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.338 -0.290 3.749 1.00 0.00 H new ATOM 457 N SER A 35 8.338 3.750 4.712 1.00 0.00 N ATOM 458 CA SER A 35 9.162 4.943 4.558 1.00 0.00 C ATOM 459 C SER A 35 8.302 6.158 4.224 1.00 0.00 C ATOM 460 O SER A 35 8.499 7.242 4.773 1.00 0.00 O ATOM 461 CB SER A 35 10.208 4.727 3.462 1.00 0.00 C ATOM 462 OG SER A 35 9.606 4.264 2.266 1.00 0.00 O ATOM 0 H SER A 35 7.654 3.611 3.968 1.00 0.00 H new ATOM 0 HA SER A 35 9.670 5.129 5.504 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.735 5.661 3.269 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.951 4.006 3.802 1.00 0.00 H new ATOM 0 HG SER A 35 10.088 3.474 1.942 1.00 0.00 H new ATOM 468 N VAL A 36 7.348 5.969 3.318 1.00 0.00 N ATOM 469 CA VAL A 36 6.456 7.048 2.911 1.00 0.00 C ATOM 470 C VAL A 36 5.109 6.945 3.618 1.00 0.00 C ATOM 471 O VAL A 36 4.384 5.958 3.485 1.00 0.00 O ATOM 472 CB VAL A 36 6.226 7.041 1.388 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.548 8.328 0.944 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.542 6.840 0.652 1.00 0.00 C ATOM 0 H VAL A 36 7.173 5.079 2.852 1.00 0.00 H new ATOM 0 HA VAL A 36 6.940 7.983 3.194 1.00 0.00 H new ATOM 0 HB VAL A 36 5.567 6.208 1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.394 8.305 -0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.585 8.424 1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.178 9.179 1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.361 6.838 -0.423 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.227 7.650 0.903 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.983 5.888 0.948 1.00 0.00 H new ATOM 484 N PRO A 37 4.764 7.987 4.388 1.00 0.00 N ATOM 485 CA PRO A 37 3.501 8.039 5.131 1.00 0.00 C ATOM 486 C PRO A 37 2.294 8.192 4.212 1.00 0.00 C ATOM 487 O PRO A 37 1.253 7.572 4.431 1.00 0.00 O ATOM 488 CB PRO A 37 3.661 9.277 6.016 1.00 0.00 C ATOM 489 CG PRO A 37 4.637 10.138 5.291 1.00 0.00 C ATOM 490 CD PRO A 37 5.579 9.196 4.592 1.00 0.00 C ATOM 0 HA PRO A 37 3.318 7.121 5.689 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.709 9.789 6.156 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.028 9.010 7.007 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.130 10.786 4.576 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.175 10.786 5.983 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.931 9.608 3.646 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.462 8.988 5.197 1.00 0.00 H new ATOM 498 N SER A 38 2.440 9.020 3.183 1.00 0.00 N ATOM 499 CA SER A 38 1.360 9.257 2.233 1.00 0.00 C ATOM 500 C SER A 38 0.974 7.967 1.516 1.00 0.00 C ATOM 501 O SER A 38 -0.208 7.671 1.339 1.00 0.00 O ATOM 502 CB SER A 38 1.775 10.317 1.210 1.00 0.00 C ATOM 503 OG SER A 38 1.673 11.620 1.757 1.00 0.00 O ATOM 0 H SER A 38 3.296 9.538 2.986 1.00 0.00 H new ATOM 0 HA SER A 38 0.494 9.617 2.788 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.800 10.134 0.887 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.143 10.240 0.325 1.00 0.00 H new ATOM 0 HG SER A 38 1.945 12.279 1.085 1.00 0.00 H new ATOM 509 N HIS A 39 1.980 7.201 1.106 1.00 0.00 N ATOM 510 CA HIS A 39 1.748 5.941 0.409 1.00 0.00 C ATOM 511 C HIS A 39 0.864 5.016 1.240 1.00 0.00 C ATOM 512 O HIS A 39 1.290 4.492 2.270 1.00 0.00 O ATOM 513 CB HIS A 39 3.077 5.253 0.098 1.00 0.00 C ATOM 514 CG HIS A 39 3.729 5.748 -1.156 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.978 5.335 -1.568 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.296 6.625 -2.092 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.287 5.938 -2.702 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.282 6.726 -3.042 1.00 0.00 N ATOM 0 H HIS A 39 2.964 7.431 1.244 1.00 0.00 H new ATOM 0 HA HIS A 39 1.235 6.161 -0.527 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.759 5.402 0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.909 4.179 0.011 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.571 4.668 -1.074 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.351 7.148 -2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.205 5.809 -3.257 1.00 0.00 H new ATOM 526 N LYS A 40 -0.369 4.819 0.787 1.00 0.00 N ATOM 527 CA LYS A 40 -1.314 3.957 1.487 1.00 0.00 C ATOM 528 C LYS A 40 -2.040 3.038 0.510 1.00 0.00 C ATOM 529 O LYS A 40 -3.111 3.374 0.005 1.00 0.00 O ATOM 530 CB LYS A 40 -2.330 4.800 2.261 1.00 0.00 C ATOM 531 CG LYS A 40 -1.845 5.227 3.636 1.00 0.00 C ATOM 532 CD LYS A 40 -2.726 6.316 4.225 1.00 0.00 C ATOM 533 CE LYS A 40 -2.230 7.702 3.842 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.839 8.178 2.570 1.00 0.00 N ATOM 0 H LYS A 40 -0.738 5.245 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.752 3.341 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.571 5.689 1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.253 4.231 2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.835 4.365 4.303 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.819 5.587 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.750 6.186 3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.745 6.222 5.311 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.464 8.405 4.642 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.145 7.684 3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.104 8.245 1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.573 7.508 2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.266 9.115 2.719 1.00 0.00 H new ATOM 548 N PHE A 41 -1.451 1.876 0.249 1.00 0.00 N ATOM 549 CA PHE A 41 -2.042 0.908 -0.668 1.00 0.00 C ATOM 550 C PHE A 41 -2.700 -0.236 0.099 1.00 0.00 C ATOM 551 O PHE A 41 -2.065 -0.889 0.927 1.00 0.00 O ATOM 552 CB PHE A 41 -0.976 0.354 -1.616 1.00 0.00 C ATOM 553 CG PHE A 41 0.111 1.340 -1.936 1.00 0.00 C ATOM 554 CD1 PHE A 41 -0.025 2.221 -2.997 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.269 1.385 -1.177 1.00 0.00 C ATOM 556 CE1 PHE A 41 0.975 3.129 -3.294 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.272 2.290 -1.469 1.00 0.00 C ATOM 558 CZ PHE A 41 2.124 3.164 -2.528 1.00 0.00 C ATOM 0 H PHE A 41 -0.565 1.582 0.659 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.807 1.419 -1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.530 -0.534 -1.169 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.454 0.039 -2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.922 2.198 -3.599 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.390 0.705 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.858 3.810 -4.124 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.170 2.314 -0.870 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.905 3.874 -2.757 1.00 0.00 H new ATOM 568 N CYS A 42 -3.977 -0.472 -0.184 1.00 0.00 N ATOM 569 CA CYS A 42 -4.723 -1.535 0.478 1.00 0.00 C ATOM 570 C CYS A 42 -4.405 -2.891 -0.144 1.00 0.00 C ATOM 571 O CYS A 42 -3.522 -3.005 -0.995 1.00 0.00 O ATOM 572 CB CYS A 42 -6.226 -1.261 0.392 1.00 0.00 C ATOM 573 SG CYS A 42 -6.793 -0.737 -1.257 1.00 0.00 S ATOM 0 H CYS A 42 -4.517 0.059 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.424 -1.557 1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.766 -2.163 0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.486 -0.489 1.116 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.766 -0.576 -2.038 1.00 0.00 H new ATOM 578 N PHE A 43 -5.132 -3.918 0.286 1.00 0.00 N ATOM 579 CA PHE A 43 -4.928 -5.267 -0.228 1.00 0.00 C ATOM 580 C PHE A 43 -5.138 -5.311 -1.739 1.00 0.00 C ATOM 581 O PHE A 43 -4.281 -5.766 -2.497 1.00 0.00 O ATOM 582 CB PHE A 43 -5.880 -6.247 0.459 1.00 0.00 C ATOM 583 CG PHE A 43 -5.316 -6.853 1.712 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.469 -6.122 2.530 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.633 -8.153 2.073 1.00 0.00 C ATOM 586 CE1 PHE A 43 -3.947 -6.678 3.683 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.115 -8.713 3.226 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.272 -7.974 4.032 1.00 0.00 C ATOM 0 H PHE A 43 -5.867 -3.841 0.989 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.900 -5.559 -0.013 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.808 -5.730 0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.133 -7.045 -0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.214 -5.107 2.264 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.292 -8.735 1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.285 -6.099 4.310 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.369 -9.727 3.496 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.867 -8.409 4.934 1.00 0.00 H new ATOM 598 N PRO A 44 -6.305 -4.828 -2.188 1.00 0.00 N ATOM 599 CA PRO A 44 -6.657 -4.801 -3.611 1.00 0.00 C ATOM 600 C PRO A 44 -5.825 -3.790 -4.394 1.00 0.00 C ATOM 601 O PRO A 44 -6.218 -3.353 -5.476 1.00 0.00 O ATOM 602 CB PRO A 44 -8.131 -4.390 -3.605 1.00 0.00 C ATOM 603 CG PRO A 44 -8.309 -3.636 -2.332 1.00 0.00 C ATOM 604 CD PRO A 44 -7.373 -4.270 -1.341 1.00 0.00 C ATOM 0 HA PRO A 44 -6.470 -5.759 -4.095 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.373 -3.771 -4.469 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.785 -5.261 -3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.076 -2.580 -2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.341 -3.693 -1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.983 -3.539 -0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.870 -5.046 -0.758 1.00 0.00 H new ATOM 612 N CYS A 45 -4.674 -3.423 -3.841 1.00 0.00 N ATOM 613 CA CYS A 45 -3.786 -2.464 -4.487 1.00 0.00 C ATOM 614 C CYS A 45 -2.371 -3.023 -4.600 1.00 0.00 C ATOM 615 O CYS A 45 -1.699 -2.839 -5.615 1.00 0.00 O ATOM 616 CB CYS A 45 -3.766 -1.149 -3.705 1.00 0.00 C ATOM 617 SG CYS A 45 -4.984 0.077 -4.280 1.00 0.00 S ATOM 0 H CYS A 45 -4.334 -3.776 -2.946 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.164 -2.276 -5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.950 -1.362 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.769 -0.714 -3.772 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.102 1.020 -3.393 1.00 0.00 H new ATOM 622 N SER A 46 -1.925 -3.707 -3.551 1.00 0.00 N ATOM 623 CA SER A 46 -0.589 -4.290 -3.531 1.00 0.00 C ATOM 624 C SER A 46 -0.508 -5.496 -4.462 1.00 0.00 C ATOM 625 O SER A 46 0.421 -5.617 -5.260 1.00 0.00 O ATOM 626 CB SER A 46 -0.212 -4.705 -2.107 1.00 0.00 C ATOM 627 OG SER A 46 0.440 -3.648 -1.424 1.00 0.00 O ATOM 0 H SER A 46 -2.469 -3.871 -2.704 1.00 0.00 H new ATOM 0 HA SER A 46 0.115 -3.535 -3.881 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.109 -4.997 -1.560 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.440 -5.578 -2.140 1.00 0.00 H new ATOM 0 HG SER A 46 -0.227 -3.009 -1.097 1.00 0.00 H new ATOM 633 N ARG A 47 -1.490 -6.386 -4.353 1.00 0.00 N ATOM 634 CA ARG A 47 -1.530 -7.584 -5.184 1.00 0.00 C ATOM 635 C ARG A 47 -1.226 -7.245 -6.640 1.00 0.00 C ATOM 636 O ARG A 47 -0.240 -7.719 -7.204 1.00 0.00 O ATOM 637 CB ARG A 47 -2.901 -8.256 -5.080 1.00 0.00 C ATOM 638 CG ARG A 47 -3.301 -8.607 -3.657 1.00 0.00 C ATOM 639 CD ARG A 47 -4.801 -8.822 -3.537 1.00 0.00 C ATOM 640 NE ARG A 47 -5.277 -9.872 -4.433 1.00 0.00 N ATOM 641 CZ ARG A 47 -5.757 -9.639 -5.649 1.00 0.00 C ATOM 642 NH1 ARG A 47 -5.825 -8.398 -6.112 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.171 -10.648 -6.406 1.00 0.00 N ATOM 0 H ARG A 47 -2.267 -6.300 -3.698 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.767 -8.273 -4.823 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.654 -7.594 -5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.897 -9.165 -5.682 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.777 -9.509 -3.343 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.992 -7.808 -2.983 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.048 -9.084 -2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.320 -7.890 -3.763 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.239 -10.838 -4.107 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.508 -7.620 -5.534 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.194 -8.222 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.121 -11.604 -6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.539 -10.467 -7.340 1.00 0.00 H new ATOM 657 N GLU A 48 -2.081 -6.424 -7.243 1.00 0.00 N ATOM 658 CA GLU A 48 -1.903 -6.025 -8.634 1.00 0.00 C ATOM 659 C GLU A 48 -0.437 -5.725 -8.931 1.00 0.00 C ATOM 660 O GLU A 48 0.043 -5.957 -10.041 1.00 0.00 O ATOM 661 CB GLU A 48 -2.760 -4.797 -8.948 1.00 0.00 C ATOM 662 CG GLU A 48 -4.239 -5.110 -9.104 1.00 0.00 C ATOM 663 CD GLU A 48 -4.555 -5.789 -10.422 1.00 0.00 C ATOM 664 OE1 GLU A 48 -3.956 -5.404 -11.448 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.403 -6.706 -10.428 1.00 0.00 O ATOM 0 H GLU A 48 -2.902 -6.023 -6.790 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.221 -6.854 -9.267 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.635 -4.064 -8.151 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.396 -4.336 -9.866 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.559 -5.751 -8.283 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.812 -4.186 -9.029 1.00 0.00 H new ATOM 672 N SER A 49 0.270 -5.207 -7.931 1.00 0.00 N ATOM 673 CA SER A 49 1.680 -4.871 -8.086 1.00 0.00 C ATOM 674 C SER A 49 2.557 -6.106 -7.899 1.00 0.00 C ATOM 675 O SER A 49 3.591 -6.250 -8.551 1.00 0.00 O ATOM 676 CB SER A 49 2.082 -3.790 -7.080 1.00 0.00 C ATOM 677 OG SER A 49 1.495 -2.543 -7.411 1.00 0.00 O ATOM 0 H SER A 49 -0.111 -5.011 -7.005 1.00 0.00 H new ATOM 0 HA SER A 49 1.828 -4.491 -9.097 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.772 -4.087 -6.078 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.167 -3.691 -7.061 1.00 0.00 H new ATOM 0 HG SER A 49 0.705 -2.394 -6.851 1.00 0.00 H new ATOM 683 N ILE A 50 2.135 -6.993 -7.004 1.00 0.00 N ATOM 684 CA ILE A 50 2.880 -8.216 -6.732 1.00 0.00 C ATOM 685 C ILE A 50 2.961 -9.098 -7.973 1.00 0.00 C ATOM 686 O ILE A 50 3.967 -9.767 -8.209 1.00 0.00 O ATOM 687 CB ILE A 50 2.241 -9.020 -5.584 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.181 -8.174 -4.311 1.00 0.00 C ATOM 689 CG2 ILE A 50 3.021 -10.303 -5.339 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.373 -8.809 -3.201 1.00 0.00 C ATOM 0 H ILE A 50 1.282 -6.888 -6.455 1.00 0.00 H new ATOM 0 HA ILE A 50 3.885 -7.915 -6.438 1.00 0.00 H new ATOM 0 HB ILE A 50 1.223 -9.286 -5.868 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.196 -7.996 -3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.752 -7.201 -4.551 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.558 -10.861 -4.525 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.016 -10.910 -6.244 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.049 -10.058 -5.072 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.374 -8.154 -2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.348 -8.962 -3.539 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.814 -9.769 -2.933 1.00 0.00 H new ATOM 702 N LYS A 51 1.894 -9.094 -8.766 1.00 0.00 N ATOM 703 CA LYS A 51 1.844 -9.891 -9.986 1.00 0.00 C ATOM 704 C LYS A 51 2.565 -9.183 -11.128 1.00 0.00 C ATOM 705 O LYS A 51 3.348 -9.795 -11.855 1.00 0.00 O ATOM 706 CB LYS A 51 0.391 -10.168 -10.379 1.00 0.00 C ATOM 707 CG LYS A 51 -0.425 -10.816 -9.274 1.00 0.00 C ATOM 708 CD LYS A 51 -1.551 -11.666 -9.838 1.00 0.00 C ATOM 709 CE LYS A 51 -2.746 -11.704 -8.898 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.872 -12.498 -9.464 1.00 0.00 N ATOM 0 H LYS A 51 1.052 -8.547 -8.585 1.00 0.00 H new ATOM 0 HA LYS A 51 2.349 -10.838 -9.793 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.084 -9.230 -10.667 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.378 -10.815 -11.256 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.225 -11.435 -8.656 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.840 -10.044 -8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.860 -11.268 -10.805 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.191 -12.680 -10.011 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.443 -12.133 -7.943 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.083 -10.687 -8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.667 -12.500 -8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.178 -12.074 -10.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.558 -13.475 -9.631 1.00 0.00 H new ATOM 724 N ALA A 52 2.298 -7.890 -11.280 1.00 0.00 N ATOM 725 CA ALA A 52 2.924 -7.099 -12.332 1.00 0.00 C ATOM 726 C ALA A 52 4.442 -7.101 -12.190 1.00 0.00 C ATOM 727 O ALA A 52 5.164 -7.351 -13.156 1.00 0.00 O ATOM 728 CB ALA A 52 2.392 -5.674 -12.308 1.00 0.00 C ATOM 0 H ALA A 52 1.652 -7.368 -10.688 1.00 0.00 H new ATOM 0 HA ALA A 52 2.674 -7.552 -13.291 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.868 -5.094 -13.099 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.314 -5.686 -12.466 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.613 -5.219 -11.342 1.00 0.00 H new ATOM 734 N GLN A 53 4.920 -6.821 -10.982 1.00 0.00 N ATOM 735 CA GLN A 53 6.353 -6.789 -10.716 1.00 0.00 C ATOM 736 C GLN A 53 6.941 -8.197 -10.735 1.00 0.00 C ATOM 737 O GLN A 53 7.824 -8.501 -11.535 1.00 0.00 O ATOM 738 CB GLN A 53 6.628 -6.127 -9.365 1.00 0.00 C ATOM 739 CG GLN A 53 6.554 -4.609 -9.405 1.00 0.00 C ATOM 740 CD GLN A 53 6.502 -3.990 -8.023 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.468 -3.377 -7.568 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.371 -4.148 -7.345 1.00 0.00 N ATOM 0 H GLN A 53 4.336 -6.613 -10.172 1.00 0.00 H new ATOM 0 HA GLN A 53 6.830 -6.204 -11.502 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.909 -6.498 -8.635 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.617 -6.425 -9.018 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.421 -4.221 -9.940 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.671 -4.307 -9.968 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.595 -4.663 -7.760 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.278 -3.754 -6.409 1.00 0.00 H new ATOM 751 N GLY A 54 6.445 -9.052 -9.846 1.00 0.00 N ATOM 752 CA GLY A 54 6.933 -10.417 -9.777 1.00 0.00 C ATOM 753 C GLY A 54 6.264 -11.218 -8.678 1.00 0.00 C ATOM 754 O GLY A 54 6.617 -11.091 -7.506 1.00 0.00 O ATOM 0 H GLY A 54 5.714 -8.824 -9.172 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.764 -10.909 -10.735 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.010 -10.406 -9.610 1.00 0.00 H new ATOM 758 N ALA A 55 5.294 -12.043 -9.056 1.00 0.00 N ATOM 759 CA ALA A 55 4.573 -12.868 -8.094 1.00 0.00 C ATOM 760 C ALA A 55 5.529 -13.771 -7.322 1.00 0.00 C ATOM 761 O ALA A 55 5.394 -13.945 -6.110 1.00 0.00 O ATOM 762 CB ALA A 55 3.512 -13.699 -8.800 1.00 0.00 C ATOM 0 H ALA A 55 4.989 -12.158 -10.022 1.00 0.00 H new ATOM 0 HA ALA A 55 4.083 -12.206 -7.380 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.982 -14.310 -8.069 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.805 -13.037 -9.301 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.988 -14.346 -9.537 1.00 0.00 H new ATOM 768 N THR A 56 6.495 -14.347 -8.031 1.00 0.00 N ATOM 769 CA THR A 56 7.472 -15.235 -7.413 1.00 0.00 C ATOM 770 C THR A 56 8.742 -14.479 -7.039 1.00 0.00 C ATOM 771 O THR A 56 9.364 -14.761 -6.016 1.00 0.00 O ATOM 772 CB THR A 56 7.839 -16.403 -8.347 1.00 0.00 C ATOM 773 OG1 THR A 56 8.464 -15.903 -9.535 1.00 0.00 O ATOM 774 CG2 THR A 56 6.603 -17.208 -8.719 1.00 0.00 C ATOM 0 H THR A 56 6.622 -14.214 -9.034 1.00 0.00 H new ATOM 0 HA THR A 56 7.010 -15.634 -6.510 1.00 0.00 H new ATOM 0 HB THR A 56 8.533 -17.057 -7.819 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.696 -16.652 -10.123 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.888 -18.027 -9.379 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.146 -17.612 -7.815 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.888 -16.562 -9.229 1.00 0.00 H new ATOM 782 N GLY A 57 9.121 -13.517 -7.875 1.00 0.00 N ATOM 783 CA GLY A 57 10.315 -12.735 -7.614 1.00 0.00 C ATOM 784 C GLY A 57 10.090 -11.665 -6.564 1.00 0.00 C ATOM 785 O GLY A 57 9.251 -11.823 -5.678 1.00 0.00 O ATOM 0 H GLY A 57 8.622 -13.265 -8.728 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.115 -13.398 -7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.648 -12.266 -8.540 1.00 0.00 H new ATOM 789 N GLU A 58 10.842 -10.573 -6.663 1.00 0.00 N ATOM 790 CA GLU A 58 10.721 -9.474 -5.713 1.00 0.00 C ATOM 791 C GLU A 58 9.595 -8.527 -6.117 1.00 0.00 C ATOM 792 O GLU A 58 9.201 -8.474 -7.282 1.00 0.00 O ATOM 793 CB GLU A 58 12.040 -8.705 -5.618 1.00 0.00 C ATOM 794 CG GLU A 58 12.485 -8.095 -6.936 1.00 0.00 C ATOM 795 CD GLU A 58 13.959 -7.739 -6.947 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.471 -7.304 -5.894 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.600 -7.896 -8.007 1.00 0.00 O ATOM 0 H GLU A 58 11.541 -10.426 -7.391 1.00 0.00 H new ATOM 0 HA GLU A 58 10.484 -9.896 -4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.936 -7.912 -4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.818 -9.378 -5.258 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.279 -8.796 -7.744 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.897 -7.199 -7.134 1.00 0.00 H new ATOM 804 N VAL A 59 9.080 -7.780 -5.145 1.00 0.00 N ATOM 805 CA VAL A 59 8.000 -6.834 -5.399 1.00 0.00 C ATOM 806 C VAL A 59 8.252 -5.509 -4.687 1.00 0.00 C ATOM 807 O VAL A 59 8.180 -5.428 -3.461 1.00 0.00 O ATOM 808 CB VAL A 59 6.641 -7.399 -4.944 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.534 -6.383 -5.181 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.340 -8.705 -5.662 1.00 0.00 C ATOM 0 H VAL A 59 9.393 -7.812 -4.175 1.00 0.00 H new ATOM 0 HA VAL A 59 7.973 -6.665 -6.476 1.00 0.00 H new ATOM 0 HB VAL A 59 6.691 -7.603 -3.874 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.581 -6.800 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.746 -5.475 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.480 -6.145 -6.243 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.376 -9.090 -5.328 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.308 -8.530 -6.737 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.119 -9.433 -5.436 1.00 0.00 H new ATOM 820 N TYR A 60 8.546 -4.474 -5.465 1.00 0.00 N ATOM 821 CA TYR A 60 8.811 -3.152 -4.909 1.00 0.00 C ATOM 822 C TYR A 60 7.512 -2.380 -4.698 1.00 0.00 C ATOM 823 O TYR A 60 6.434 -2.839 -5.076 1.00 0.00 O ATOM 824 CB TYR A 60 9.741 -2.364 -5.834 1.00 0.00 C ATOM 825 CG TYR A 60 11.166 -2.868 -5.833 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.445 -4.219 -6.001 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.233 -1.995 -5.663 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.745 -4.686 -6.000 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.537 -2.453 -5.662 1.00 0.00 C ATOM 830 CZ TYR A 60 13.788 -3.798 -5.831 1.00 0.00 C ATOM 831 OH TYR A 60 15.085 -4.258 -5.829 1.00 0.00 O ATOM 0 H TYR A 60 8.607 -4.524 -6.482 1.00 0.00 H new ATOM 0 HA TYR A 60 9.296 -3.283 -3.942 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.350 -2.407 -6.851 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.735 -1.316 -5.534 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.631 -4.916 -6.135 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.040 -0.941 -5.529 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.944 -5.739 -6.131 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.355 -1.761 -5.529 1.00 0.00 H new ATOM 0 HH TYR A 60 15.085 -5.237 -5.879 1.00 0.00 H new ATOM 841 N CYS A 61 7.623 -1.203 -4.091 1.00 0.00 N ATOM 842 CA CYS A 61 6.459 -0.365 -3.827 1.00 0.00 C ATOM 843 C CYS A 61 5.436 -0.486 -4.953 1.00 0.00 C ATOM 844 O CYS A 61 5.770 -0.442 -6.137 1.00 0.00 O ATOM 845 CB CYS A 61 6.883 1.096 -3.664 1.00 0.00 C ATOM 846 SG CYS A 61 5.695 2.115 -2.732 1.00 0.00 S ATOM 0 H CYS A 61 8.508 -0.808 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 61 5.997 -0.708 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.848 1.129 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.025 1.534 -4.652 1.00 0.00 H new ATOM 0 HG CYS A 61 5.416 1.533 -1.604 1.00 0.00 H new ATOM 851 N PRO A 62 4.158 -0.642 -4.576 1.00 0.00 N ATOM 852 CA PRO A 62 3.060 -0.772 -5.539 1.00 0.00 C ATOM 853 C PRO A 62 2.784 0.530 -6.283 1.00 0.00 C ATOM 854 O PRO A 62 1.848 0.615 -7.078 1.00 0.00 O ATOM 855 CB PRO A 62 1.863 -1.151 -4.662 1.00 0.00 C ATOM 856 CG PRO A 62 2.193 -0.605 -3.315 1.00 0.00 C ATOM 857 CD PRO A 62 3.687 -0.704 -3.183 1.00 0.00 C ATOM 0 HA PRO A 62 3.284 -1.502 -6.317 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.938 -0.722 -5.047 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.723 -2.231 -4.628 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.861 0.429 -3.221 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.693 -1.173 -2.530 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.092 0.112 -2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.987 -1.633 -2.699 1.00 0.00 H new ATOM 865 N SER A 63 3.604 1.542 -6.019 1.00 0.00 N ATOM 866 CA SER A 63 3.446 2.841 -6.662 1.00 0.00 C ATOM 867 C SER A 63 4.390 2.977 -7.853 1.00 0.00 C ATOM 868 O SER A 63 4.094 3.683 -8.816 1.00 0.00 O ATOM 869 CB SER A 63 3.709 3.966 -5.658 1.00 0.00 C ATOM 870 OG SER A 63 5.099 4.163 -5.465 1.00 0.00 O ATOM 0 H SER A 63 4.384 1.487 -5.364 1.00 0.00 H new ATOM 0 HA SER A 63 2.420 2.917 -7.023 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.254 4.890 -6.015 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.237 3.725 -4.705 1.00 0.00 H new ATOM 0 HG SER A 63 5.402 3.628 -4.702 1.00 0.00 H new ATOM 876 N GLY A 64 5.528 2.294 -7.779 1.00 0.00 N ATOM 877 CA GLY A 64 6.499 2.351 -8.856 1.00 0.00 C ATOM 878 C GLY A 64 7.612 3.341 -8.581 1.00 0.00 C ATOM 879 O GLY A 64 8.170 3.929 -9.507 1.00 0.00 O ATOM 0 H GLY A 64 5.795 1.702 -6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.927 1.360 -9.008 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.994 2.625 -9.782 1.00 0.00 H new ATOM 883 N GLU A 65 7.935 3.528 -7.305 1.00 0.00 N ATOM 884 CA GLU A 65 8.988 4.457 -6.912 1.00 0.00 C ATOM 885 C GLU A 65 10.163 3.713 -6.282 1.00 0.00 C ATOM 886 O GLU A 65 11.264 4.252 -6.168 1.00 0.00 O ATOM 887 CB GLU A 65 8.442 5.495 -5.930 1.00 0.00 C ATOM 888 CG GLU A 65 7.397 6.416 -6.537 1.00 0.00 C ATOM 889 CD GLU A 65 7.381 7.787 -5.889 1.00 0.00 C ATOM 890 OE1 GLU A 65 6.832 7.911 -4.774 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.917 8.737 -6.498 1.00 0.00 O ATOM 0 H GLU A 65 7.483 3.049 -6.526 1.00 0.00 H new ATOM 0 HA GLU A 65 9.341 4.966 -7.809 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.007 4.979 -5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.269 6.096 -5.553 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.590 6.525 -7.604 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.413 5.959 -6.436 1.00 0.00 H new ATOM 898 N LYS A 66 9.920 2.472 -5.875 1.00 0.00 N ATOM 899 CA LYS A 66 10.955 1.653 -5.257 1.00 0.00 C ATOM 900 C LYS A 66 11.448 2.285 -3.960 1.00 0.00 C ATOM 901 O LYS A 66 12.652 2.404 -3.733 1.00 0.00 O ATOM 902 CB LYS A 66 12.128 1.463 -6.222 1.00 0.00 C ATOM 903 CG LYS A 66 11.737 0.797 -7.530 1.00 0.00 C ATOM 904 CD LYS A 66 12.834 0.932 -8.573 1.00 0.00 C ATOM 905 CE LYS A 66 13.918 -0.117 -8.381 1.00 0.00 C ATOM 906 NZ LYS A 66 14.610 -0.441 -9.659 1.00 0.00 N ATOM 0 H LYS A 66 9.014 2.011 -5.962 1.00 0.00 H new ATOM 0 HA LYS A 66 10.522 0.680 -5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.572 2.435 -6.437 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.896 0.863 -5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.529 -0.258 -7.354 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.818 1.245 -7.907 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.404 0.834 -9.570 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.275 1.927 -8.512 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.647 0.243 -7.655 1.00 0.00 H new ATOM 0 HE3 LYS A 66 13.477 -1.024 -7.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 15.341 -1.160 -9.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 13.919 -0.808 -10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 15.053 0.419 -10.041 1.00 0.00 H new ATOM 920 N CYS A 67 10.510 2.689 -3.110 1.00 0.00 N ATOM 921 CA CYS A 67 10.848 3.308 -1.834 1.00 0.00 C ATOM 922 C CYS A 67 11.660 2.354 -0.964 1.00 0.00 C ATOM 923 O CYS A 67 11.243 1.233 -0.671 1.00 0.00 O ATOM 924 CB CYS A 67 9.576 3.731 -1.096 1.00 0.00 C ATOM 925 SG CYS A 67 8.342 4.554 -2.153 1.00 0.00 S ATOM 0 H CYS A 67 9.509 2.599 -3.282 1.00 0.00 H new ATOM 0 HA CYS A 67 11.454 4.191 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.121 2.850 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.848 4.403 -0.282 1.00 0.00 H new ATOM 0 HG CYS A 67 7.366 3.732 -2.401 1.00 0.00 H new ATOM 930 N PRO A 68 12.850 2.806 -0.540 1.00 0.00 N ATOM 931 CA PRO A 68 13.746 2.009 0.302 1.00 0.00 C ATOM 932 C PRO A 68 13.202 1.826 1.715 1.00 0.00 C ATOM 933 O PRO A 68 12.326 2.572 2.156 1.00 0.00 O ATOM 934 CB PRO A 68 15.035 2.833 0.328 1.00 0.00 C ATOM 935 CG PRO A 68 14.595 4.233 0.070 1.00 0.00 C ATOM 936 CD PRO A 68 13.411 4.132 -0.851 1.00 0.00 C ATOM 0 HA PRO A 68 13.878 0.999 -0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.540 2.748 1.290 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.738 2.492 -0.432 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.325 4.735 0.999 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.395 4.816 -0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.689 4.927 -0.666 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.708 4.208 -1.897 1.00 0.00 H new ATOM 944 N LEU A 69 13.726 0.831 2.422 1.00 0.00 N ATOM 945 CA LEU A 69 13.294 0.550 3.786 1.00 0.00 C ATOM 946 C LEU A 69 13.782 1.631 4.745 1.00 0.00 C ATOM 947 O LEU A 69 14.933 2.062 4.677 1.00 0.00 O ATOM 948 CB LEU A 69 13.811 -0.818 4.235 1.00 0.00 C ATOM 949 CG LEU A 69 12.910 -2.012 3.920 1.00 0.00 C ATOM 950 CD1 LEU A 69 13.742 -3.270 3.718 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.890 -2.218 5.031 1.00 0.00 C ATOM 0 H LEU A 69 14.451 0.205 2.073 1.00 0.00 H new ATOM 0 HA LEU A 69 12.204 0.542 3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.782 -0.988 3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.975 -0.786 5.312 1.00 0.00 H new ATOM 0 HG LEU A 69 12.373 -1.804 2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.084 -4.110 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.433 -3.120 2.888 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.306 -3.483 4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.257 -3.072 4.790 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.409 -2.405 5.971 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.273 -1.325 5.128 1.00 0.00 H new ATOM 1041 N TRP A 76 11.999 -2.754 0.145 1.00 0.00 N ATOM 1042 CA TRP A 76 11.191 -3.779 0.795 1.00 0.00 C ATOM 1043 C TRP A 76 10.449 -4.622 -0.237 1.00 0.00 C ATOM 1044 O TRP A 76 9.528 -4.142 -0.897 1.00 0.00 O ATOM 1045 CB TRP A 76 10.193 -3.136 1.759 1.00 0.00 C ATOM 1046 CG TRP A 76 9.547 -1.901 1.209 1.00 0.00 C ATOM 1047 CD1 TRP A 76 10.084 -0.646 1.163 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.242 -1.802 0.629 1.00 0.00 C ATOM 1049 NE1 TRP A 76 9.192 0.227 0.589 1.00 0.00 N ATOM 1050 CE2 TRP A 76 8.054 -0.458 0.252 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.215 -2.719 0.389 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.881 -0.011 -0.350 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 6.051 -2.273 -0.208 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.892 -0.930 -0.573 1.00 0.00 C ATOM 0 HA TRP A 76 11.859 -4.431 1.357 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.419 -3.862 2.007 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.706 -2.886 2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 76 11.066 -0.379 1.525 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.351 1.223 0.438 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.329 -3.757 0.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.756 1.024 -0.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.250 -2.972 -0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.971 -0.614 -1.040 1.00 0.00 H new ATOM 1065 N ALA A 77 10.856 -5.880 -0.370 1.00 0.00 N ATOM 1066 CA ALA A 77 10.228 -6.790 -1.320 1.00 0.00 C ATOM 1067 C ALA A 77 9.353 -7.814 -0.604 1.00 0.00 C ATOM 1068 O ALA A 77 9.849 -8.639 0.163 1.00 0.00 O ATOM 1069 CB ALA A 77 11.286 -7.491 -2.158 1.00 0.00 C ATOM 0 H ALA A 77 11.618 -6.292 0.168 1.00 0.00 H new ATOM 0 HA ALA A 77 9.589 -6.203 -1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.803 -8.167 -2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.866 -6.749 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.949 -8.060 -1.506 1.00 0.00 H new ATOM 1075 N PHE A 78 8.051 -7.754 -0.859 1.00 0.00 N ATOM 1076 CA PHE A 78 7.107 -8.675 -0.237 1.00 0.00 C ATOM 1077 C PHE A 78 7.696 -10.080 -0.147 1.00 0.00 C ATOM 1078 O PHE A 78 8.614 -10.427 -0.890 1.00 0.00 O ATOM 1079 CB PHE A 78 5.798 -8.709 -1.028 1.00 0.00 C ATOM 1080 CG PHE A 78 4.990 -7.449 -0.904 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.285 -6.341 -1.681 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.935 -7.372 -0.009 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.544 -5.180 -1.570 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.189 -6.214 0.107 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.495 -5.116 -0.674 1.00 0.00 C ATOM 0 H PHE A 78 7.625 -7.077 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 78 6.904 -8.320 0.773 1.00 0.00 H new ATOM 0 HB2 PHE A 78 6.023 -8.885 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.197 -9.552 -0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 78 6.105 -6.385 -2.383 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.693 -8.227 0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.785 -4.324 -2.183 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.368 -6.168 0.807 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.915 -4.209 -0.584 1.00 0.00 H new ATOM 1095 N MET A 79 7.163 -10.882 0.768 1.00 0.00 N ATOM 1096 CA MET A 79 7.635 -12.249 0.954 1.00 0.00 C ATOM 1097 C MET A 79 6.470 -13.233 0.946 1.00 0.00 C ATOM 1098 O MET A 79 5.328 -12.858 1.210 1.00 0.00 O ATOM 1099 CB MET A 79 8.410 -12.369 2.268 1.00 0.00 C ATOM 1100 CG MET A 79 7.592 -11.988 3.492 1.00 0.00 C ATOM 1101 SD MET A 79 8.544 -12.086 5.021 1.00 0.00 S ATOM 1102 CE MET A 79 9.832 -10.885 4.694 1.00 0.00 C ATOM 0 H MET A 79 6.404 -10.609 1.392 1.00 0.00 H new ATOM 0 HA MET A 79 8.299 -12.493 0.125 1.00 0.00 H new ATOM 0 HB2 MET A 79 8.762 -13.395 2.381 1.00 0.00 H new ATOM 0 HB3 MET A 79 9.294 -11.733 2.219 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.212 -10.974 3.369 1.00 0.00 H new ATOM 0 HG3 MET A 79 6.726 -12.646 3.565 1.00 0.00 H new ATOM 0 HE1 MET A 79 10.280 -10.566 5.635 1.00 0.00 H new ATOM 0 HE2 MET A 79 10.598 -11.335 4.062 1.00 0.00 H new ATOM 0 HE3 MET A 79 9.404 -10.022 4.185 1.00 0.00 H new ATOM 1112 N GLN A 80 6.767 -14.492 0.641 1.00 0.00 N ATOM 1113 CA GLN A 80 5.742 -15.529 0.597 1.00 0.00 C ATOM 1114 C GLN A 80 4.652 -15.260 1.629 1.00 0.00 C ATOM 1115 O GLN A 80 3.464 -15.402 1.343 1.00 0.00 O ATOM 1116 CB GLN A 80 6.367 -16.903 0.843 1.00 0.00 C ATOM 1117 CG GLN A 80 7.133 -17.446 -0.352 1.00 0.00 C ATOM 1118 CD GLN A 80 8.356 -16.615 -0.688 1.00 0.00 C ATOM 1119 OE1 GLN A 80 9.385 -16.707 -0.019 1.00 0.00 O ATOM 1120 NE2 GLN A 80 8.249 -15.798 -1.729 1.00 0.00 N ATOM 0 H GLN A 80 7.708 -14.819 0.421 1.00 0.00 H new ATOM 0 HA GLN A 80 5.289 -15.516 -0.394 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.041 -16.839 1.697 1.00 0.00 H new ATOM 0 HB3 GLN A 80 5.580 -17.608 1.110 1.00 0.00 H new ATOM 0 HG2 GLN A 80 7.440 -18.471 -0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 80 6.472 -17.479 -1.218 1.00 0.00 H new ATOM 0 HE21 GLN A 80 7.376 -15.754 -2.255 1.00 0.00 H new ATOM 0 HE22 GLN A 80 9.039 -15.214 -2.003 1.00 0.00 H new ATOM 1129 N GLY A 81 5.065 -14.872 2.832 1.00 0.00 N ATOM 1130 CA GLY A 81 4.111 -14.591 3.889 1.00 0.00 C ATOM 1131 C GLY A 81 3.044 -13.603 3.459 1.00 0.00 C ATOM 1132 O GLY A 81 1.904 -13.986 3.199 1.00 0.00 O ATOM 0 H GLY A 81 6.043 -14.747 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.636 -15.521 4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.640 -14.195 4.756 1.00 0.00 H new ATOM 1136 N GLU A 82 3.415 -12.329 3.386 1.00 0.00 N ATOM 1137 CA GLU A 82 2.480 -11.283 2.987 1.00 0.00 C ATOM 1138 C GLU A 82 2.005 -11.496 1.553 1.00 0.00 C ATOM 1139 O GLU A 82 0.811 -11.413 1.264 1.00 0.00 O ATOM 1140 CB GLU A 82 3.133 -9.906 3.121 1.00 0.00 C ATOM 1141 CG GLU A 82 2.143 -8.789 3.408 1.00 0.00 C ATOM 1142 CD GLU A 82 1.897 -8.595 4.891 1.00 0.00 C ATOM 1143 OE1 GLU A 82 1.399 -9.539 5.539 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.202 -7.498 5.404 1.00 0.00 O ATOM 0 H GLU A 82 4.356 -11.996 3.598 1.00 0.00 H new ATOM 0 HA GLU A 82 1.615 -11.333 3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.872 -9.940 3.921 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.670 -9.677 2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.517 -7.859 2.981 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.198 -9.010 2.913 1.00 0.00 H new ATOM 1151 N ILE A 83 2.948 -11.771 0.658 1.00 0.00 N ATOM 1152 CA ILE A 83 2.627 -11.996 -0.746 1.00 0.00 C ATOM 1153 C ILE A 83 1.364 -12.838 -0.892 1.00 0.00 C ATOM 1154 O ILE A 83 0.552 -12.606 -1.787 1.00 0.00 O ATOM 1155 CB ILE A 83 3.785 -12.695 -1.483 1.00 0.00 C ATOM 1156 CG1 ILE A 83 5.010 -11.779 -1.538 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.354 -13.096 -2.886 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.204 -12.409 -2.219 1.00 0.00 C ATOM 0 H ILE A 83 3.941 -11.843 0.880 1.00 0.00 H new ATOM 0 HA ILE A 83 2.462 -11.016 -1.194 1.00 0.00 H new ATOM 0 HB ILE A 83 4.054 -13.598 -0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.744 -10.862 -2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.288 -11.496 -0.523 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.183 -13.589 -3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.508 -13.780 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.062 -12.207 -3.445 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.035 -11.704 -2.222 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.495 -13.311 -1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.943 -12.667 -3.246 1.00 0.00 H new ATOM 1170 N ALA A 84 1.205 -13.816 -0.006 1.00 0.00 N ATOM 1171 CA ALA A 84 0.039 -14.690 -0.034 1.00 0.00 C ATOM 1172 C ALA A 84 -1.085 -14.134 0.833 1.00 0.00 C ATOM 1173 O ALA A 84 -2.256 -14.179 0.455 1.00 0.00 O ATOM 1174 CB ALA A 84 0.419 -16.091 0.424 1.00 0.00 C ATOM 0 H ALA A 84 1.869 -14.023 0.740 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.322 -14.741 -1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.461 -16.733 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.183 -16.496 -0.239 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.807 -16.048 1.442 1.00 0.00 H new ATOM 1180 N THR A 85 -0.722 -13.610 2.000 1.00 0.00 N ATOM 1181 CA THR A 85 -1.700 -13.047 2.922 1.00 0.00 C ATOM 1182 C THR A 85 -2.577 -12.011 2.228 1.00 0.00 C ATOM 1183 O THR A 85 -3.787 -11.961 2.450 1.00 0.00 O ATOM 1184 CB THR A 85 -1.015 -12.392 4.137 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.273 -13.374 4.869 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.042 -11.740 5.050 1.00 0.00 C ATOM 0 H THR A 85 0.243 -13.564 2.329 1.00 0.00 H new ATOM 0 HA THR A 85 -2.322 -13.873 3.267 1.00 0.00 H new ATOM 0 HB THR A 85 -0.336 -11.622 3.772 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.503 -13.657 4.342 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.535 -11.284 5.901 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.585 -10.973 4.498 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.743 -12.495 5.407 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.960 -11.188 1.388 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.686 -10.154 0.661 1.00 0.00 C ATOM 1196 C ILE A 86 -3.474 -10.750 -0.502 1.00 0.00 C ATOM 1197 O ILE A 86 -4.685 -10.553 -0.611 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.734 -9.072 0.119 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.936 -8.444 1.264 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.516 -8.007 -0.634 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.255 -7.636 0.799 1.00 0.00 C ATOM 0 H ILE A 86 -0.959 -11.217 1.194 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.377 -9.697 1.369 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.034 -9.539 -0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.596 -7.801 1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.591 -9.234 1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.829 -7.249 -1.011 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.044 -8.466 -1.470 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.236 -7.541 0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.773 -7.221 1.664 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.936 -8.279 0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.085 -6.824 0.156 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.779 -11.481 -1.366 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.413 -12.108 -2.521 1.00 0.00 C ATOM 1215 C LEU A 87 -4.709 -12.804 -2.119 1.00 0.00 C ATOM 1216 O LEU A 87 -5.774 -12.519 -2.666 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.459 -13.115 -3.166 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.373 -12.528 -4.068 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.346 -13.590 -4.428 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.989 -11.931 -5.325 1.00 0.00 C ATOM 0 H LEU A 87 -1.777 -11.654 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.650 -11.327 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.975 -13.686 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.049 -13.820 -3.752 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.866 -11.732 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.419 -13.154 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.118 -13.971 -3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.838 -14.408 -4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.201 -11.518 -5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.522 -12.708 -5.873 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.685 -11.139 -5.048 1.00 0.00 H new