USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 5:sc= 1.12 USER MOD Set 1.2: A 48 CYS SG : rot -12:sc= -0.607 USER MOD Set 1.3: A 69 CYS SG : rot -21:sc= 0.749 USER MOD Set 1.4: A 72 CYS SG : rot -12:sc= -6.23 USER MOD Set 2.1: A 47 MET CE :methyl -156:sc= -1.75 (180deg=-0.706) USER MOD Set 2.2: A 66 GLN : amide:sc= -1.01 K(o=-2.8,f=-0.97) USER MOD Set 3.1: A 6 THR OG1 : rot 56:sc= 0.418 USER MOD Set 3.2: A 40 ASN : amide:sc= -0.0464 X(o=0.37,f=-0.13) USER MOD Set 4.1: A 28 CYS SG : rot 36:sc= 0.55 USER MOD Set 4.2: A 31 CYS SG : rot -51:sc= 0.239 USER MOD Set 4.3: A 53 HIS : no HE2:sc= -1.04 K(o=-3.2,f=-3.8) USER MOD Set 4.4: A 56 CYS SG : rot -173:sc= -2.92 USER MOD Set 5.1: A 5 GLN : amide:sc= 0.018 K(o=0.035,f=-0.52) USER MOD Set 5.2: A 39 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 1 ALA N :NH3+ -123:sc= 1.3 (180deg=-0.241) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0462 X(o=-0.046,f=-0.057) USER MOD Single : A 54 GLN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.016 X(o=-0.016,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.039 -2.220 8.915 1.00 0.00 N ATOM 2 CA ALA A 1 -1.175 -2.113 7.707 1.00 0.00 C ATOM 3 C ALA A 1 -1.162 -0.686 7.164 1.00 0.00 C ATOM 4 O ALA A 1 -2.218 -0.101 6.910 1.00 0.00 O ATOM 5 CB ALA A 1 -1.643 -3.082 6.630 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.480 -2.589 9.710 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.411 -1.280 9.160 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.831 -2.865 8.719 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.158 -2.375 7.998 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.001 -2.991 5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.593 -4.102 7.012 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.671 -2.848 6.352 1.00 0.00 H new ATOM 13 N ARG A 2 0.038 -0.131 6.989 1.00 0.00 N ATOM 14 CA ARG A 2 0.190 1.228 6.479 1.00 0.00 C ATOM 15 C ARG A 2 -0.381 1.350 5.068 1.00 0.00 C ATOM 16 O ARG A 2 0.093 0.695 4.134 1.00 0.00 O ATOM 17 CB ARG A 2 1.664 1.639 6.487 1.00 0.00 C ATOM 18 CG ARG A 2 2.073 2.404 7.739 1.00 0.00 C ATOM 19 CD ARG A 2 3.584 2.557 7.840 1.00 0.00 C ATOM 20 NE ARG A 2 4.290 1.328 7.478 1.00 0.00 N ATOM 21 CZ ARG A 2 4.791 1.078 6.263 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.664 1.968 5.279 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.410 -0.071 6.031 1.00 0.00 N ATOM 0 H ARG A 2 0.918 -0.604 7.194 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.368 1.898 7.133 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.283 0.746 6.398 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.866 2.256 5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.608 3.390 7.731 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.701 1.883 8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.910 3.367 7.187 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.851 2.841 8.858 1.00 0.00 H new ATOM 0 HE ARG A 2 4.408 0.616 8.198 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.181 2.850 5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.050 1.767 4.356 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.503 -0.760 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.794 -0.266 5.106 1.00 0.00 H new ATOM 37 N THR A 3 -1.408 2.188 4.925 1.00 0.00 N ATOM 38 CA THR A 3 -2.061 2.397 3.637 1.00 0.00 C ATOM 39 C THR A 3 -2.010 3.866 3.221 1.00 0.00 C ATOM 40 O THR A 3 -2.242 4.760 4.036 1.00 0.00 O ATOM 41 CB THR A 3 -3.522 1.935 3.699 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.659 0.784 4.515 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.104 1.606 2.341 1.00 0.00 C ATOM 0 H THR A 3 -1.805 2.734 5.690 1.00 0.00 H new ATOM 0 HA THR A 3 -1.523 1.807 2.895 1.00 0.00 H new ATOM 0 HB THR A 3 -4.069 2.779 4.119 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.600 0.511 4.540 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.140 1.286 2.457 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.066 2.490 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.526 0.804 1.882 1.00 0.00 H new ATOM 51 N LYS A 4 -1.720 4.102 1.942 1.00 0.00 N ATOM 52 CA LYS A 4 -1.660 5.457 1.404 1.00 0.00 C ATOM 53 C LYS A 4 -2.847 5.697 0.475 1.00 0.00 C ATOM 54 O LYS A 4 -3.010 4.997 -0.528 1.00 0.00 O ATOM 55 CB LYS A 4 -0.342 5.686 0.654 1.00 0.00 C ATOM 56 CG LYS A 4 0.510 6.796 1.250 1.00 0.00 C ATOM 57 CD LYS A 4 1.634 7.208 0.310 1.00 0.00 C ATOM 58 CE LYS A 4 1.874 8.712 0.350 1.00 0.00 C ATOM 59 NZ LYS A 4 3.149 9.062 1.038 1.00 0.00 N ATOM 0 H LYS A 4 -1.523 3.370 1.260 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.706 6.164 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.232 4.759 0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.562 5.926 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.118 7.660 1.467 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.932 6.462 2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.550 6.685 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.388 6.905 -0.708 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.894 9.102 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.043 9.197 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.270 10.095 1.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.122 8.714 2.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.946 8.622 0.536 1.00 0.00 H new ATOM 73 N GLN A 5 -3.681 6.677 0.819 1.00 0.00 N ATOM 74 CA GLN A 5 -4.865 6.989 0.021 1.00 0.00 C ATOM 75 C GLN A 5 -4.706 8.308 -0.729 1.00 0.00 C ATOM 76 O GLN A 5 -4.260 9.309 -0.165 1.00 0.00 O ATOM 77 CB GLN A 5 -6.106 7.046 0.916 1.00 0.00 C ATOM 78 CG GLN A 5 -7.416 7.102 0.143 1.00 0.00 C ATOM 79 CD GLN A 5 -8.636 6.917 1.027 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.574 7.101 2.244 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.760 6.552 0.417 1.00 0.00 N ATOM 0 H GLN A 5 -3.559 7.267 1.642 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.985 6.195 -0.716 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.115 6.171 1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.038 7.922 1.562 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.488 8.061 -0.370 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.411 6.329 -0.626 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.769 6.410 -0.593 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.613 6.414 0.959 1.00 0.00 H new ATOM 90 N THR A 6 -5.080 8.295 -2.009 1.00 0.00 N ATOM 91 CA THR A 6 -4.990 9.482 -2.854 1.00 0.00 C ATOM 92 C THR A 6 -6.266 9.662 -3.676 1.00 0.00 C ATOM 93 O THR A 6 -6.544 8.881 -4.589 1.00 0.00 O ATOM 94 CB THR A 6 -3.776 9.384 -3.781 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.806 8.178 -4.523 1.00 0.00 O ATOM 96 CG2 THR A 6 -2.454 9.436 -3.045 1.00 0.00 C ATOM 0 H THR A 6 -5.449 7.471 -2.483 1.00 0.00 H new ATOM 0 HA THR A 6 -4.872 10.352 -2.207 1.00 0.00 H new ATOM 0 HB THR A 6 -3.844 10.253 -4.436 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.648 8.121 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.636 9.362 -3.761 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.377 10.378 -2.502 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.397 8.606 -2.341 1.00 0.00 H new ATOM 355 N ALA A 26 4.741 5.018 -2.397 1.00 0.00 N ATOM 356 CA ALA A 26 5.076 3.672 -2.867 1.00 0.00 C ATOM 357 C ALA A 26 4.598 3.440 -4.304 1.00 0.00 C ATOM 358 O ALA A 26 3.900 4.279 -4.877 1.00 0.00 O ATOM 359 CB ALA A 26 4.467 2.633 -1.938 1.00 0.00 C ATOM 0 HA ALA A 26 6.162 3.574 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.720 1.634 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.861 2.770 -0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.383 2.749 -1.923 1.00 0.00 H new ATOM 365 N VAL A 27 4.977 2.292 -4.876 1.00 0.00 N ATOM 366 CA VAL A 27 4.587 1.939 -6.242 1.00 0.00 C ATOM 367 C VAL A 27 3.998 0.529 -6.300 1.00 0.00 C ATOM 368 O VAL A 27 4.690 -0.454 -6.029 1.00 0.00 O ATOM 369 CB VAL A 27 5.780 2.036 -7.220 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.211 3.486 -7.397 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.949 1.180 -6.745 1.00 0.00 C ATOM 0 H VAL A 27 5.555 1.591 -4.412 1.00 0.00 H new ATOM 0 HA VAL A 27 3.827 2.658 -6.547 1.00 0.00 H new ATOM 0 HB VAL A 27 5.455 1.653 -8.187 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.052 3.534 -8.089 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.379 4.067 -7.796 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.511 3.897 -6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.774 1.267 -7.452 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.275 1.522 -5.763 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.635 0.138 -6.681 1.00 0.00 H new ATOM 381 N CYS A 28 2.711 0.441 -6.641 1.00 0.00 N ATOM 382 CA CYS A 28 2.019 -0.842 -6.719 1.00 0.00 C ATOM 383 C CYS A 28 2.670 -1.781 -7.738 1.00 0.00 C ATOM 384 O CYS A 28 3.254 -1.337 -8.727 1.00 0.00 O ATOM 385 CB CYS A 28 0.545 -0.622 -7.063 1.00 0.00 C ATOM 386 SG CYS A 28 -0.364 -2.150 -7.452 1.00 0.00 S ATOM 0 H CYS A 28 2.128 1.246 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 28 2.094 -1.320 -5.742 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.057 -0.126 -6.224 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.479 0.054 -7.915 1.00 0.00 H new ATOM 0 HG CYS A 28 0.072 -3.118 -6.701 1.00 0.00 H new ATOM 391 N SER A 29 2.565 -3.085 -7.476 1.00 0.00 N ATOM 392 CA SER A 29 3.143 -4.106 -8.350 1.00 0.00 C ATOM 393 C SER A 29 2.098 -4.693 -9.303 1.00 0.00 C ATOM 394 O SER A 29 2.417 -5.017 -10.448 1.00 0.00 O ATOM 395 CB SER A 29 3.762 -5.230 -7.513 1.00 0.00 C ATOM 396 OG SER A 29 4.966 -5.701 -8.095 1.00 0.00 O ATOM 0 H SER A 29 2.082 -3.460 -6.660 1.00 0.00 H new ATOM 0 HA SER A 29 3.916 -3.625 -8.949 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.960 -4.868 -6.504 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.053 -6.053 -7.423 1.00 0.00 H new ATOM 0 HG SER A 29 5.340 -6.416 -7.539 1.00 0.00 H new ATOM 402 N ILE A 30 0.853 -4.829 -8.835 1.00 0.00 N ATOM 403 CA ILE A 30 -0.215 -5.381 -9.665 1.00 0.00 C ATOM 404 C ILE A 30 -0.574 -4.429 -10.809 1.00 0.00 C ATOM 405 O ILE A 30 -1.069 -4.864 -11.852 1.00 0.00 O ATOM 406 CB ILE A 30 -1.484 -5.681 -8.826 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.281 -6.939 -7.975 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.705 -5.843 -9.726 1.00 0.00 C ATOM 409 CD1 ILE A 30 -1.128 -6.656 -6.495 1.00 0.00 C ATOM 0 H ILE A 30 0.564 -4.566 -7.893 1.00 0.00 H new ATOM 0 HA ILE A 30 0.158 -6.315 -10.085 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.658 -4.834 -8.162 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.130 -7.607 -8.122 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.395 -7.467 -8.328 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.583 -6.053 -9.114 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.866 -4.924 -10.289 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.540 -6.668 -10.418 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.988 -7.594 -5.958 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.262 -6.014 -6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.024 -6.156 -6.126 1.00 0.00 H new ATOM 421 N CYS A 31 -0.337 -3.133 -10.605 1.00 0.00 N ATOM 422 CA CYS A 31 -0.655 -2.130 -11.613 1.00 0.00 C ATOM 423 C CYS A 31 0.328 -0.959 -11.564 1.00 0.00 C ATOM 424 O CYS A 31 1.034 -0.769 -10.572 1.00 0.00 O ATOM 425 CB CYS A 31 -2.087 -1.635 -11.397 1.00 0.00 C ATOM 426 SG CYS A 31 -2.242 -0.300 -10.164 1.00 0.00 S ATOM 0 H CYS A 31 0.074 -2.757 -9.751 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.570 -2.587 -12.599 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.485 -1.283 -12.349 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.706 -2.476 -11.085 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.642 -0.652 -9.066 1.00 0.00 H new ATOM 431 N MET A 32 0.364 -0.173 -12.643 1.00 0.00 N ATOM 432 CA MET A 32 1.251 0.988 -12.724 1.00 0.00 C ATOM 433 C MET A 32 0.454 2.276 -12.526 1.00 0.00 C ATOM 434 O MET A 32 0.529 3.199 -13.341 1.00 0.00 O ATOM 435 CB MET A 32 1.979 1.022 -14.076 1.00 0.00 C ATOM 436 CG MET A 32 2.801 -0.223 -14.368 1.00 0.00 C ATOM 437 SD MET A 32 4.491 -0.102 -13.751 1.00 0.00 S ATOM 438 CE MET A 32 4.862 -1.824 -13.429 1.00 0.00 C ATOM 0 H MET A 32 -0.211 -0.320 -13.472 1.00 0.00 H new ATOM 0 HA MET A 32 1.996 0.906 -11.932 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.244 1.154 -14.870 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.635 1.892 -14.102 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.315 -1.088 -13.917 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.823 -0.395 -15.444 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.877 -1.911 -13.041 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.158 -2.217 -12.695 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.777 -2.394 -14.354 1.00 0.00 H new ATOM 524 N SER A 39 -9.842 7.430 -6.284 1.00 0.00 N ATOM 525 CA SER A 39 -9.426 7.077 -4.924 1.00 0.00 C ATOM 526 C SER A 39 -8.747 5.707 -4.889 1.00 0.00 C ATOM 527 O SER A 39 -9.393 4.681 -5.109 1.00 0.00 O ATOM 528 CB SER A 39 -10.633 7.084 -3.978 1.00 0.00 C ATOM 529 OG SER A 39 -10.237 7.389 -2.652 1.00 0.00 O ATOM 0 HA SER A 39 -8.705 7.825 -4.593 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.364 7.816 -4.321 1.00 0.00 H new ATOM 0 HB3 SER A 39 -11.123 6.110 -4.000 1.00 0.00 H new ATOM 0 HG SER A 39 -11.024 7.389 -2.068 1.00 0.00 H new ATOM 535 N ASN A 40 -7.442 5.695 -4.605 1.00 0.00 N ATOM 536 CA ASN A 40 -6.681 4.444 -4.536 1.00 0.00 C ATOM 537 C ASN A 40 -5.960 4.317 -3.195 1.00 0.00 C ATOM 538 O ASN A 40 -5.537 5.315 -2.611 1.00 0.00 O ATOM 539 CB ASN A 40 -5.673 4.354 -5.690 1.00 0.00 C ATOM 540 CG ASN A 40 -4.704 5.522 -5.722 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.936 6.511 -6.414 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.615 5.415 -4.968 1.00 0.00 N ATOM 0 H ASN A 40 -6.892 6.534 -4.420 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.388 3.619 -4.627 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.111 3.424 -5.602 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.214 4.311 -6.635 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.932 6.172 -4.948 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.462 4.576 -4.409 1.00 0.00 H new ATOM 549 N VAL A 41 -5.829 3.079 -2.712 1.00 0.00 N ATOM 550 CA VAL A 41 -5.165 2.818 -1.437 1.00 0.00 C ATOM 551 C VAL A 41 -4.037 1.795 -1.592 1.00 0.00 C ATOM 552 O VAL A 41 -4.286 0.594 -1.717 1.00 0.00 O ATOM 553 CB VAL A 41 -6.158 2.317 -0.363 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.085 3.439 0.079 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.958 1.122 -0.868 1.00 0.00 C ATOM 0 H VAL A 41 -6.174 2.244 -3.185 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.744 3.769 -1.111 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.580 1.991 0.501 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.775 3.064 0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.495 4.254 0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.650 3.804 -0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.648 0.792 -0.091 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.522 1.410 -1.755 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.277 0.308 -1.119 1.00 0.00 H new ATOM 565 N ILE A 42 -2.796 2.279 -1.574 1.00 0.00 N ATOM 566 CA ILE A 42 -1.629 1.407 -1.702 1.00 0.00 C ATOM 567 C ILE A 42 -1.205 0.873 -0.332 1.00 0.00 C ATOM 568 O ILE A 42 -1.393 1.544 0.685 1.00 0.00 O ATOM 569 CB ILE A 42 -0.445 2.138 -2.380 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.651 1.144 -2.777 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.120 3.224 -1.470 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.154 1.337 -4.191 1.00 0.00 C ATOM 0 H ILE A 42 -2.573 3.269 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.913 0.568 -2.337 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.820 2.616 -3.285 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.488 1.242 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.267 0.129 -2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.951 3.722 -1.970 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.659 3.953 -1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.473 2.774 -0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.928 0.600 -4.406 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.328 1.210 -4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.568 2.340 -4.296 1.00 0.00 H new ATOM 584 N LEU A 43 -0.643 -0.335 -0.307 1.00 0.00 N ATOM 585 CA LEU A 43 -0.209 -0.955 0.942 1.00 0.00 C ATOM 586 C LEU A 43 1.269 -1.304 0.898 1.00 0.00 C ATOM 587 O LEU A 43 1.741 -1.904 -0.066 1.00 0.00 O ATOM 588 CB LEU A 43 -1.022 -2.220 1.218 1.00 0.00 C ATOM 589 CG LEU A 43 -2.521 -1.999 1.403 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.269 -3.320 1.321 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.795 -1.310 2.729 1.00 0.00 C ATOM 0 H LEU A 43 -0.478 -0.903 -1.138 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.373 -0.235 1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.872 -2.917 0.393 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.628 -2.698 2.115 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.877 -1.354 0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.336 -3.143 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.097 -3.776 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.911 -3.990 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.868 -1.160 2.846 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.425 -1.931 3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.289 -0.345 2.749 1.00 0.00 H new ATOM 603 N PHE A 44 1.989 -0.934 1.952 1.00 0.00 N ATOM 604 CA PHE A 44 3.419 -1.213 2.041 1.00 0.00 C ATOM 605 C PHE A 44 3.706 -2.195 3.171 1.00 0.00 C ATOM 606 O PHE A 44 3.127 -2.086 4.254 1.00 0.00 O ATOM 607 CB PHE A 44 4.193 0.085 2.272 1.00 0.00 C ATOM 608 CG PHE A 44 5.435 0.206 1.435 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.351 0.233 0.053 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.683 0.297 2.031 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.491 0.349 -0.721 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.826 0.412 1.261 1.00 0.00 C ATOM 613 CZ PHE A 44 7.729 0.439 -0.117 1.00 0.00 C ATOM 0 H PHE A 44 1.606 -0.440 2.758 1.00 0.00 H new ATOM 0 HA PHE A 44 3.741 -1.661 1.101 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.539 0.930 2.059 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.467 0.151 3.325 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.385 0.163 -0.425 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.764 0.278 3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.413 0.369 -1.798 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.793 0.481 1.736 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.620 0.530 -0.720 1.00 0.00 H new ATOM 623 N CYS A 45 4.602 -3.153 2.927 1.00 0.00 N ATOM 624 CA CYS A 45 4.945 -4.134 3.953 1.00 0.00 C ATOM 625 C CYS A 45 5.661 -3.467 5.128 1.00 0.00 C ATOM 626 O CYS A 45 6.333 -2.448 4.958 1.00 0.00 O ATOM 627 CB CYS A 45 5.808 -5.257 3.380 1.00 0.00 C ATOM 628 SG CYS A 45 5.846 -6.735 4.443 1.00 0.00 S ATOM 0 H CYS A 45 5.095 -3.269 2.042 1.00 0.00 H new ATOM 0 HA CYS A 45 4.013 -4.569 4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.429 -5.533 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.825 -4.891 3.239 1.00 0.00 H new ATOM 0 HG CYS A 45 5.029 -6.573 5.441 1.00 0.00 H new ATOM 633 N ASP A 46 5.503 -4.043 6.320 1.00 0.00 N ATOM 634 CA ASP A 46 6.124 -3.495 7.526 1.00 0.00 C ATOM 635 C ASP A 46 7.569 -3.975 7.707 1.00 0.00 C ATOM 636 O ASP A 46 8.322 -3.386 8.483 1.00 0.00 O ATOM 637 CB ASP A 46 5.282 -3.841 8.760 1.00 0.00 C ATOM 638 CG ASP A 46 4.498 -2.646 9.279 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.018 -1.832 8.455 1.00 0.00 O ATOM 640 OD2 ASP A 46 4.360 -2.523 10.513 1.00 0.00 O ATOM 0 H ASP A 46 4.952 -4.887 6.476 1.00 0.00 H new ATOM 0 HA ASP A 46 6.161 -2.412 7.409 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.590 -4.646 8.511 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.935 -4.215 9.549 1.00 0.00 H new ATOM 645 N MET A 47 7.963 -5.021 6.975 1.00 0.00 N ATOM 646 CA MET A 47 9.324 -5.536 7.050 1.00 0.00 C ATOM 647 C MET A 47 9.894 -5.694 5.644 1.00 0.00 C ATOM 648 O MET A 47 10.920 -6.349 5.445 1.00 0.00 O ATOM 649 CB MET A 47 9.349 -6.879 7.788 1.00 0.00 C ATOM 650 CG MET A 47 10.000 -6.806 9.160 1.00 0.00 C ATOM 651 SD MET A 47 8.961 -7.499 10.461 1.00 0.00 S ATOM 652 CE MET A 47 7.528 -6.429 10.355 1.00 0.00 C ATOM 0 H MET A 47 7.357 -5.524 6.327 1.00 0.00 H new ATOM 0 HA MET A 47 9.939 -4.828 7.606 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.327 -7.243 7.898 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.883 -7.609 7.180 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.950 -7.340 9.136 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.225 -5.766 9.396 1.00 0.00 H new ATOM 0 HE1 MET A 47 7.004 -6.427 11.311 1.00 0.00 H new ATOM 0 HE2 MET A 47 7.848 -5.415 10.114 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.859 -6.793 9.576 1.00 0.00 H new ATOM 662 N CYS A 48 9.202 -5.100 4.666 1.00 0.00 N ATOM 663 CA CYS A 48 9.601 -5.184 3.277 1.00 0.00 C ATOM 664 C CYS A 48 9.171 -3.935 2.503 1.00 0.00 C ATOM 665 O CYS A 48 8.699 -2.959 3.090 1.00 0.00 O ATOM 666 CB CYS A 48 8.958 -6.419 2.651 1.00 0.00 C ATOM 667 SG CYS A 48 9.173 -7.962 3.597 1.00 0.00 S ATOM 0 H CYS A 48 8.356 -4.553 4.824 1.00 0.00 H new ATOM 0 HA CYS A 48 10.688 -5.256 3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.891 -6.232 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.374 -6.561 1.654 1.00 0.00 H new ATOM 0 HG CYS A 48 10.062 -7.780 4.528 1.00 0.00 H new ATOM 672 N ASN A 49 9.324 -3.991 1.180 1.00 0.00 N ATOM 673 CA ASN A 49 8.938 -2.890 0.301 1.00 0.00 C ATOM 674 C ASN A 49 7.726 -3.265 -0.561 1.00 0.00 C ATOM 675 O ASN A 49 7.335 -2.505 -1.449 1.00 0.00 O ATOM 676 CB ASN A 49 10.114 -2.473 -0.591 1.00 0.00 C ATOM 677 CG ASN A 49 10.737 -3.644 -1.332 1.00 0.00 C ATOM 678 OD1 ASN A 49 10.252 -4.051 -2.388 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.819 -4.187 -0.785 1.00 0.00 N ATOM 0 H ASN A 49 9.716 -4.796 0.691 1.00 0.00 H new ATOM 0 HA ASN A 49 8.658 -2.046 0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.771 -1.733 -1.314 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.875 -1.991 0.022 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.282 -4.973 -1.242 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.187 -3.818 0.092 1.00 0.00 H new ATOM 686 N LEU A 50 7.139 -4.443 -0.298 1.00 0.00 N ATOM 687 CA LEU A 50 5.978 -4.910 -1.053 1.00 0.00 C ATOM 688 C LEU A 50 4.882 -3.851 -1.060 1.00 0.00 C ATOM 689 O LEU A 50 4.250 -3.590 -0.035 1.00 0.00 O ATOM 690 CB LEU A 50 5.446 -6.220 -0.459 1.00 0.00 C ATOM 691 CG LEU A 50 4.655 -7.104 -1.429 1.00 0.00 C ATOM 692 CD1 LEU A 50 3.409 -6.385 -1.926 1.00 0.00 C ATOM 693 CD2 LEU A 50 5.530 -7.536 -2.599 1.00 0.00 C ATOM 0 H LEU A 50 7.452 -5.084 0.431 1.00 0.00 H new ATOM 0 HA LEU A 50 6.289 -5.093 -2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.289 -6.794 -0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.808 -5.981 0.392 1.00 0.00 H new ATOM 0 HG LEU A 50 4.338 -7.997 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.865 -7.033 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.770 -6.136 -1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.699 -5.470 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.949 -8.163 -3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.883 -6.655 -3.134 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.384 -8.100 -2.225 1.00 0.00 H new ATOM 705 N ALA A 51 4.674 -3.239 -2.220 1.00 0.00 N ATOM 706 CA ALA A 51 3.668 -2.198 -2.365 1.00 0.00 C ATOM 707 C ALA A 51 2.574 -2.621 -3.340 1.00 0.00 C ATOM 708 O ALA A 51 2.810 -2.708 -4.543 1.00 0.00 O ATOM 709 CB ALA A 51 4.312 -0.899 -2.828 1.00 0.00 C ATOM 0 H ALA A 51 5.191 -3.447 -3.074 1.00 0.00 H new ATOM 0 HA ALA A 51 3.209 -2.037 -1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.546 -0.130 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.052 -0.578 -2.095 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.800 -1.057 -3.790 1.00 0.00 H new ATOM 715 N VAL A 52 1.379 -2.885 -2.814 1.00 0.00 N ATOM 716 CA VAL A 52 0.245 -3.293 -3.643 1.00 0.00 C ATOM 717 C VAL A 52 -1.071 -2.767 -3.072 1.00 0.00 C ATOM 718 O VAL A 52 -1.319 -2.892 -1.872 1.00 0.00 O ATOM 719 CB VAL A 52 0.152 -4.832 -3.775 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.320 -5.379 -4.586 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.091 -5.494 -2.405 1.00 0.00 C ATOM 0 H VAL A 52 1.171 -2.824 -1.817 1.00 0.00 H new ATOM 0 HA VAL A 52 0.414 -2.864 -4.631 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.770 -5.067 -4.306 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.232 -6.463 -4.665 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.307 -4.940 -5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.257 -5.126 -4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.026 -6.575 -2.526 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.990 -5.245 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.786 -5.136 -1.867 1.00 0.00 H new ATOM 731 N HIS A 53 -1.926 -2.200 -3.927 1.00 0.00 N ATOM 732 CA HIS A 53 -3.223 -1.694 -3.467 1.00 0.00 C ATOM 733 C HIS A 53 -4.045 -2.833 -2.866 1.00 0.00 C ATOM 734 O HIS A 53 -3.981 -3.968 -3.344 1.00 0.00 O ATOM 735 CB HIS A 53 -4.017 -1.045 -4.612 1.00 0.00 C ATOM 736 CG HIS A 53 -3.305 0.070 -5.314 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.765 -0.106 -6.562 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.096 1.350 -4.918 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.244 1.060 -6.903 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.419 1.975 -5.937 1.00 0.00 N ATOM 0 H HIS A 53 -1.749 -2.081 -4.924 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.030 -0.934 -2.710 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.269 -1.814 -5.342 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.957 -0.664 -4.213 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.765 -0.963 -7.115 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.403 1.793 -3.982 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.742 1.252 -7.840 1.00 0.00 H new ATOM 748 N GLN A 54 -4.824 -2.533 -1.825 1.00 0.00 N ATOM 749 CA GLN A 54 -5.661 -3.552 -1.181 1.00 0.00 C ATOM 750 C GLN A 54 -6.723 -4.088 -2.149 1.00 0.00 C ATOM 751 O GLN A 54 -7.260 -5.178 -1.948 1.00 0.00 O ATOM 752 CB GLN A 54 -6.330 -2.991 0.082 1.00 0.00 C ATOM 753 CG GLN A 54 -7.389 -1.932 -0.189 1.00 0.00 C ATOM 754 CD GLN A 54 -8.802 -2.450 0.016 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.612 -2.456 -0.911 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.106 -2.886 1.234 1.00 0.00 N ATOM 0 H GLN A 54 -4.894 -1.603 -1.412 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.012 -4.379 -0.893 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.787 -3.813 0.633 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.562 -2.564 0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.220 -1.079 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.283 -1.572 -1.212 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.404 -2.863 1.974 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.041 -3.243 1.429 1.00 0.00 H new ATOM 765 N GLU A 55 -6.995 -3.328 -3.212 1.00 0.00 N ATOM 766 CA GLU A 55 -7.958 -3.734 -4.229 1.00 0.00 C ATOM 767 C GLU A 55 -7.249 -4.539 -5.310 1.00 0.00 C ATOM 768 O GLU A 55 -7.838 -5.404 -5.957 1.00 0.00 O ATOM 769 CB GLU A 55 -8.636 -2.503 -4.841 1.00 0.00 C ATOM 770 CG GLU A 55 -9.958 -2.809 -5.524 1.00 0.00 C ATOM 771 CD GLU A 55 -11.066 -3.111 -4.535 1.00 0.00 C ATOM 772 OE1 GLU A 55 -11.564 -2.160 -3.895 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.432 -4.296 -4.396 1.00 0.00 O ATOM 0 H GLU A 55 -6.557 -2.424 -3.388 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.726 -4.355 -3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.805 -1.765 -4.057 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.960 -2.049 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.249 -1.960 -6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.830 -3.661 -6.192 1.00 0.00 H new ATOM 780 N CYS A 56 -5.966 -4.231 -5.482 1.00 0.00 N ATOM 781 CA CYS A 56 -5.120 -4.887 -6.458 1.00 0.00 C ATOM 782 C CYS A 56 -4.738 -6.283 -5.979 1.00 0.00 C ATOM 783 O CYS A 56 -4.640 -7.219 -6.773 1.00 0.00 O ATOM 784 CB CYS A 56 -3.867 -4.041 -6.674 1.00 0.00 C ATOM 785 SG CYS A 56 -3.758 -3.266 -8.315 1.00 0.00 S ATOM 0 H CYS A 56 -5.486 -3.512 -4.940 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.661 -4.988 -7.399 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.835 -3.260 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.989 -4.669 -6.523 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.599 -2.693 -8.448 1.00 0.00 H new ATOM 790 N TYR A 57 -4.522 -6.413 -4.671 1.00 0.00 N ATOM 791 CA TYR A 57 -4.150 -7.691 -4.083 1.00 0.00 C ATOM 792 C TYR A 57 -5.388 -8.536 -3.772 1.00 0.00 C ATOM 793 O TYR A 57 -5.368 -9.758 -3.924 1.00 0.00 O ATOM 794 CB TYR A 57 -3.333 -7.474 -2.805 1.00 0.00 C ATOM 795 CG TYR A 57 -2.530 -8.684 -2.377 1.00 0.00 C ATOM 796 CD1 TYR A 57 -3.117 -9.707 -1.641 1.00 0.00 C ATOM 797 CD2 TYR A 57 -1.188 -8.805 -2.713 1.00 0.00 C ATOM 798 CE1 TYR A 57 -2.386 -10.810 -1.244 1.00 0.00 C ATOM 799 CE2 TYR A 57 -0.451 -9.906 -2.322 1.00 0.00 C ATOM 800 CZ TYR A 57 -1.055 -10.907 -1.591 1.00 0.00 C ATOM 801 OH TYR A 57 -0.323 -12.006 -1.198 1.00 0.00 O ATOM 0 H TYR A 57 -4.599 -5.647 -4.002 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.540 -8.228 -4.810 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.654 -6.635 -2.958 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -4.009 -7.194 -1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.162 -9.638 -1.375 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.713 -8.025 -3.290 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.854 -11.592 -0.665 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.593 -9.982 -2.588 1.00 0.00 H new ATOM 0 HH TYR A 57 0.597 -11.920 -1.525 1.00 0.00 H new ATOM 811 N GLY A 58 -6.456 -7.875 -3.326 1.00 0.00 N ATOM 812 CA GLY A 58 -7.686 -8.574 -2.988 1.00 0.00 C ATOM 813 C GLY A 58 -7.884 -8.693 -1.487 1.00 0.00 C ATOM 814 O GLY A 58 -8.291 -9.745 -0.992 1.00 0.00 O ATOM 0 H GLY A 58 -6.491 -6.864 -3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.534 -8.045 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.669 -9.570 -3.431 1.00 0.00 H new ATOM 818 N VAL A 59 -7.593 -7.611 -0.767 1.00 0.00 N ATOM 819 CA VAL A 59 -7.737 -7.588 0.683 1.00 0.00 C ATOM 820 C VAL A 59 -9.092 -7.006 1.080 1.00 0.00 C ATOM 821 O VAL A 59 -9.314 -5.801 0.962 1.00 0.00 O ATOM 822 CB VAL A 59 -6.615 -6.760 1.349 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.730 -6.822 2.865 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.245 -7.242 0.890 1.00 0.00 C ATOM 0 H VAL A 59 -7.255 -6.736 -1.169 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.666 -8.619 1.031 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.729 -5.720 1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.931 -6.233 3.315 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.695 -6.420 3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.646 -7.858 3.194 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.470 -6.646 1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -5.118 -8.290 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.166 -7.136 -0.192 1.00 0.00 H new ATOM 834 N PRO A 60 -10.024 -7.857 1.555 1.00 0.00 N ATOM 835 CA PRO A 60 -11.364 -7.414 1.960 1.00 0.00 C ATOM 836 C PRO A 60 -11.350 -6.568 3.235 1.00 0.00 C ATOM 837 O PRO A 60 -12.108 -5.602 3.350 1.00 0.00 O ATOM 838 CB PRO A 60 -12.120 -8.726 2.190 1.00 0.00 C ATOM 839 CG PRO A 60 -11.064 -9.724 2.513 1.00 0.00 C ATOM 840 CD PRO A 60 -9.850 -9.315 1.724 1.00 0.00 C ATOM 0 HA PRO A 60 -11.819 -6.770 1.208 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.837 -8.631 3.006 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.683 -9.019 1.303 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.850 -9.733 3.582 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -11.383 -10.731 2.243 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -8.928 -9.550 2.255 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.804 -9.828 0.763 1.00 0.00 H new ATOM 848 N TYR A 61 -10.487 -6.926 4.188 1.00 0.00 N ATOM 849 CA TYR A 61 -10.386 -6.188 5.444 1.00 0.00 C ATOM 850 C TYR A 61 -8.952 -5.723 5.691 1.00 0.00 C ATOM 851 O TYR A 61 -8.001 -6.476 5.476 1.00 0.00 O ATOM 852 CB TYR A 61 -10.871 -7.053 6.611 1.00 0.00 C ATOM 853 CG TYR A 61 -10.899 -6.326 7.938 1.00 0.00 C ATOM 854 CD1 TYR A 61 -11.532 -5.094 8.065 1.00 0.00 C ATOM 855 CD2 TYR A 61 -10.292 -6.870 9.063 1.00 0.00 C ATOM 856 CE1 TYR A 61 -11.557 -4.427 9.275 1.00 0.00 C ATOM 857 CE2 TYR A 61 -10.313 -6.209 10.276 1.00 0.00 C ATOM 858 CZ TYR A 61 -10.947 -4.988 10.377 1.00 0.00 C ATOM 859 OH TYR A 61 -10.970 -4.325 11.583 1.00 0.00 O ATOM 0 H TYR A 61 -9.851 -7.720 4.112 1.00 0.00 H new ATOM 0 HA TYR A 61 -11.023 -5.306 5.371 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.872 -7.421 6.387 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -10.223 -7.925 6.699 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -12.012 -4.652 7.204 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.795 -7.826 8.988 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -12.052 -3.471 9.357 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.836 -6.646 11.141 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.497 -4.856 12.257 1.00 0.00 H new ATOM 869 N ILE A 62 -8.808 -4.475 6.142 1.00 0.00 N ATOM 870 CA ILE A 62 -7.493 -3.900 6.418 1.00 0.00 C ATOM 871 C ILE A 62 -7.167 -3.957 7.912 1.00 0.00 C ATOM 872 O ILE A 62 -7.737 -3.207 8.705 1.00 0.00 O ATOM 873 CB ILE A 62 -7.407 -2.433 5.938 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.888 -2.313 4.488 1.00 0.00 C ATOM 875 CG2 ILE A 62 -5.982 -1.911 6.070 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.061 -0.882 4.021 1.00 0.00 C ATOM 0 H ILE A 62 -9.588 -3.844 6.324 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.766 -4.497 5.868 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.057 -1.827 6.569 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.174 -2.815 3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.838 -2.837 4.385 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.940 -0.877 5.728 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.672 -1.960 7.114 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.313 -2.521 5.463 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.403 -0.876 2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.797 -0.381 4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.107 -0.359 4.091 1.00 0.00 H new ATOM 888 N PRO A 63 -6.242 -4.854 8.313 1.00 0.00 N ATOM 889 CA PRO A 63 -5.835 -5.012 9.721 1.00 0.00 C ATOM 890 C PRO A 63 -5.343 -3.702 10.344 1.00 0.00 C ATOM 891 O PRO A 63 -4.908 -2.792 9.637 1.00 0.00 O ATOM 892 CB PRO A 63 -4.695 -6.033 9.654 1.00 0.00 C ATOM 893 CG PRO A 63 -4.928 -6.781 8.387 1.00 0.00 C ATOM 894 CD PRO A 63 -5.520 -5.790 7.428 1.00 0.00 C ATOM 0 HA PRO A 63 -6.670 -5.325 10.348 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.723 -5.540 9.649 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.710 -6.700 10.516 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.996 -7.192 7.999 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -5.604 -7.621 8.548 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.750 -5.282 6.847 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.191 -6.270 6.716 1.00 0.00 H new ATOM 902 N GLU A 64 -5.416 -3.620 11.677 1.00 0.00 N ATOM 903 CA GLU A 64 -4.986 -2.429 12.410 1.00 0.00 C ATOM 904 C GLU A 64 -3.623 -2.646 13.075 1.00 0.00 C ATOM 905 O GLU A 64 -3.379 -2.167 14.186 1.00 0.00 O ATOM 906 CB GLU A 64 -6.036 -2.063 13.467 1.00 0.00 C ATOM 907 CG GLU A 64 -6.482 -0.608 13.420 1.00 0.00 C ATOM 908 CD GLU A 64 -5.559 0.314 14.196 1.00 0.00 C ATOM 909 OE1 GLU A 64 -5.398 0.108 15.417 1.00 0.00 O ATOM 910 OE2 GLU A 64 -4.998 1.247 13.580 1.00 0.00 O ATOM 0 H GLU A 64 -5.771 -4.370 12.271 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.885 -1.609 11.699 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.908 -2.704 13.335 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.630 -2.276 14.456 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.527 -0.280 12.382 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.491 -0.529 13.824 1.00 0.00 H new ATOM 917 N GLY A 65 -2.735 -3.369 12.389 1.00 0.00 N ATOM 918 CA GLY A 65 -1.413 -3.630 12.931 1.00 0.00 C ATOM 919 C GLY A 65 -0.332 -3.611 11.863 1.00 0.00 C ATOM 920 O GLY A 65 -0.313 -2.723 11.010 1.00 0.00 O ATOM 0 H GLY A 65 -2.910 -3.776 11.470 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.182 -2.884 13.691 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.412 -4.601 13.427 1.00 0.00 H new ATOM 924 N GLN A 66 0.565 -4.598 11.907 1.00 0.00 N ATOM 925 CA GLN A 66 1.651 -4.695 10.932 1.00 0.00 C ATOM 926 C GLN A 66 1.248 -5.575 9.750 1.00 0.00 C ATOM 927 O GLN A 66 0.403 -6.464 9.885 1.00 0.00 O ATOM 928 CB GLN A 66 2.921 -5.250 11.590 1.00 0.00 C ATOM 929 CG GLN A 66 2.793 -6.689 12.074 1.00 0.00 C ATOM 930 CD GLN A 66 3.841 -7.058 13.112 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.527 -7.677 14.129 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.091 -6.684 12.863 1.00 0.00 N ATOM 0 H GLN A 66 0.560 -5.340 12.607 1.00 0.00 H new ATOM 0 HA GLN A 66 1.857 -3.691 10.561 1.00 0.00 H new ATOM 0 HB2 GLN A 66 3.743 -5.190 10.877 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.186 -4.616 12.436 1.00 0.00 H new ATOM 0 HG2 GLN A 66 1.800 -6.838 12.498 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.880 -7.363 11.222 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.310 -6.172 12.008 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.832 -6.909 13.527 1.00 0.00 H new ATOM 941 N TRP A 67 1.853 -5.322 8.590 1.00 0.00 N ATOM 942 CA TRP A 67 1.555 -6.091 7.388 1.00 0.00 C ATOM 943 C TRP A 67 2.784 -6.852 6.900 1.00 0.00 C ATOM 944 O TRP A 67 3.785 -6.246 6.520 1.00 0.00 O ATOM 945 CB TRP A 67 1.035 -5.175 6.275 1.00 0.00 C ATOM 946 CG TRP A 67 0.250 -5.904 5.222 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.767 -6.793 5.431 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.417 -5.813 3.802 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.241 -7.257 4.229 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.531 -6.672 3.213 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.276 -5.087 2.967 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.646 -6.823 1.833 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.161 -5.241 1.599 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.206 -6.102 1.043 1.00 0.00 C ATOM 0 H TRP A 67 2.552 -4.590 8.460 1.00 0.00 H new ATOM 0 HA TRP A 67 0.781 -6.814 7.644 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.407 -4.401 6.715 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.879 -4.671 5.805 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.143 -7.087 6.400 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.999 -7.929 4.111 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.015 -4.419 3.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.382 -7.486 1.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.820 -4.687 0.946 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.141 -6.198 -0.031 1.00 0.00 H new ATOM 965 N LEU A 68 2.692 -8.182 6.906 1.00 0.00 N ATOM 966 CA LEU A 68 3.787 -9.036 6.451 1.00 0.00 C ATOM 967 C LEU A 68 3.370 -9.798 5.196 1.00 0.00 C ATOM 968 O LEU A 68 2.537 -10.703 5.266 1.00 0.00 O ATOM 969 CB LEU A 68 4.197 -10.047 7.536 1.00 0.00 C ATOM 970 CG LEU A 68 4.994 -9.489 8.726 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.460 -9.315 8.354 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.407 -8.172 9.218 1.00 0.00 C ATOM 0 H LEU A 68 1.867 -8.692 7.222 1.00 0.00 H new ATOM 0 HA LEU A 68 4.639 -8.392 6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.293 -10.519 7.922 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.790 -10.831 7.065 1.00 0.00 H new ATOM 0 HG LEU A 68 4.925 -10.210 9.541 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.008 -8.919 9.209 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.880 -10.280 8.069 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.543 -8.622 7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.994 -7.804 10.060 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.431 -7.439 8.411 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.376 -8.329 9.535 1.00 0.00 H new ATOM 984 N CYS A 69 3.949 -9.434 4.052 1.00 0.00 N ATOM 985 CA CYS A 69 3.634 -10.097 2.789 1.00 0.00 C ATOM 986 C CYS A 69 3.933 -11.595 2.880 1.00 0.00 C ATOM 987 O CYS A 69 4.654 -12.044 3.774 1.00 0.00 O ATOM 988 CB CYS A 69 4.409 -9.457 1.628 1.00 0.00 C ATOM 989 SG CYS A 69 6.226 -9.570 1.765 1.00 0.00 S ATOM 0 H CYS A 69 4.637 -8.685 3.975 1.00 0.00 H new ATOM 0 HA CYS A 69 2.569 -9.971 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.099 -9.932 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.129 -8.406 1.558 1.00 0.00 H new ATOM 0 HG CYS A 69 6.556 -9.778 3.005 1.00 0.00 H new ATOM 994 N ARG A 70 3.354 -12.364 1.965 1.00 0.00 N ATOM 995 CA ARG A 70 3.525 -13.820 1.944 1.00 0.00 C ATOM 996 C ARG A 70 4.993 -14.261 2.015 1.00 0.00 C ATOM 997 O ARG A 70 5.279 -15.367 2.476 1.00 0.00 O ATOM 998 CB ARG A 70 2.882 -14.405 0.686 1.00 0.00 C ATOM 999 CG ARG A 70 2.375 -15.828 0.861 1.00 0.00 C ATOM 1000 CD ARG A 70 1.021 -15.860 1.555 1.00 0.00 C ATOM 1001 NE ARG A 70 0.589 -17.225 1.855 1.00 0.00 N ATOM 1002 CZ ARG A 70 -0.672 -17.569 2.135 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -1.637 -16.652 2.163 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -0.967 -18.838 2.392 1.00 0.00 N ATOM 0 H ARG A 70 2.757 -12.004 1.221 1.00 0.00 H new ATOM 0 HA ARG A 70 3.032 -14.199 2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.051 -13.768 0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.610 -14.386 -0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.296 -16.309 -0.114 1.00 0.00 H new ATOM 0 HG3 ARG A 70 3.096 -16.403 1.442 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.074 -15.286 2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.278 -15.376 0.921 1.00 0.00 H new ATOM 0 HE ARG A 70 1.295 -17.961 1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.418 -15.675 1.970 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -2.596 -16.927 2.378 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -0.233 -19.546 2.375 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -1.928 -19.105 2.606 1.00 0.00 H new ATOM 1018 N HIS A 71 5.919 -13.415 1.563 1.00 0.00 N ATOM 1019 CA HIS A 71 7.333 -13.767 1.583 1.00 0.00 C ATOM 1020 C HIS A 71 7.894 -13.724 2.996 1.00 0.00 C ATOM 1021 O HIS A 71 8.604 -14.636 3.421 1.00 0.00 O ATOM 1022 CB HIS A 71 8.127 -12.824 0.672 1.00 0.00 C ATOM 1023 CG HIS A 71 9.498 -13.323 0.327 1.00 0.00 C ATOM 1024 ND1 HIS A 71 9.750 -14.613 -0.088 1.00 0.00 N ATOM 1025 CD2 HIS A 71 10.696 -12.691 0.333 1.00 0.00 C ATOM 1026 CE1 HIS A 71 11.043 -14.754 -0.323 1.00 0.00 C ATOM 1027 NE2 HIS A 71 11.638 -13.603 -0.076 1.00 0.00 N ATOM 0 H HIS A 71 5.715 -12.491 1.183 1.00 0.00 H new ATOM 0 HA HIS A 71 7.429 -14.788 1.213 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.566 -12.667 -0.249 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.217 -11.853 1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 71 10.877 -11.662 0.608 1.00 0.00 H new ATOM 0 HE1 HIS A 71 11.529 -15.658 -0.660 1.00 0.00 H new ATOM 0 HE2 HIS A 71 12.637 -13.420 -0.173 1.00 0.00 H new ATOM 1036 N CYS A 72 7.579 -12.656 3.717 1.00 0.00 N ATOM 1037 CA CYS A 72 8.064 -12.494 5.077 1.00 0.00 C ATOM 1038 C CYS A 72 7.212 -13.256 6.083 1.00 0.00 C ATOM 1039 O CYS A 72 7.746 -13.951 6.948 1.00 0.00 O ATOM 1040 CB CYS A 72 8.132 -11.023 5.434 1.00 0.00 C ATOM 1041 SG CYS A 72 6.550 -10.143 5.330 1.00 0.00 S ATOM 0 H CYS A 72 6.992 -11.892 3.382 1.00 0.00 H new ATOM 0 HA CYS A 72 9.067 -12.918 5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.519 -10.927 6.448 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.848 -10.535 4.772 1.00 0.00 H new ATOM 0 HG CYS A 72 5.677 -10.891 4.723 1.00 0.00 H new