USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 302 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 NoAdj-H: A 557 HIS HE2 : A 557 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 561 HIS HE2 : A 561 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Set 1.1: A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 548 TYR OH : rot 180:sc= -0.0293 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= -0.0499 (180deg=-0.445) USER MOD Single : A 533 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 536 GLN : amide:sc= -0.746 K(o=-0.75,f=-3.6!) USER MOD Single : A 537 HIS : no HE2:sc= -0.64 K(o=-0.64,f=-4.5!) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0.609 K(o=0.61,f=-4.6!) USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 562 THR OG1 : rot 42:sc= 0.0967 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.854 -5.708 -1.226 1.00 0.00 N ATOM 2 CA MET A 1 -18.403 -4.514 -1.921 1.00 0.00 C ATOM 3 C MET A 1 -17.669 -4.253 -3.232 1.00 0.00 C ATOM 4 O MET A 1 -18.279 -4.228 -4.301 1.00 0.00 O ATOM 5 CB MET A 1 -18.269 -3.306 -0.992 1.00 0.00 C ATOM 6 CG MET A 1 -19.114 -3.410 0.267 1.00 0.00 C ATOM 7 SD MET A 1 -18.777 -2.084 1.442 1.00 0.00 S ATOM 8 CE MET A 1 -20.042 -0.900 0.988 1.00 0.00 C ATOM 0 H1 MET A 1 -18.559 -6.074 -0.555 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.627 -6.443 -1.926 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.991 -5.443 -0.710 1.00 0.00 H new ATOM 0 HA MET A 1 -19.451 -4.690 -2.161 1.00 0.00 H new ATOM 0 HB2 MET A 1 -17.223 -3.190 -0.709 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.553 -2.406 -1.537 1.00 0.00 H new ATOM 0 HG2 MET A 1 -20.169 -3.389 -0.006 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.928 -4.371 0.746 1.00 0.00 H new ATOM 0 HE1 MET A 1 -19.964 -0.021 1.628 1.00 0.00 H new ATOM 0 HE2 MET A 1 -19.907 -0.605 -0.053 1.00 0.00 H new ATOM 0 HE3 MET A 1 -21.026 -1.353 1.112 1.00 0.00 H new ATOM 20 N ASP A 530 -16.358 -4.060 -3.142 1.00 0.00 N ATOM 21 CA ASP A 530 -15.540 -3.802 -4.322 1.00 0.00 C ATOM 22 C ASP A 530 -15.462 -5.041 -5.211 1.00 0.00 C ATOM 23 O ASP A 530 -15.528 -6.170 -4.724 1.00 0.00 O ATOM 24 CB ASP A 530 -14.134 -3.364 -3.907 1.00 0.00 C ATOM 25 CG ASP A 530 -13.651 -2.156 -4.686 1.00 0.00 C ATOM 26 OD1 ASP A 530 -14.329 -1.108 -4.636 1.00 0.00 O ATOM 27 OD2 ASP A 530 -12.596 -2.258 -5.347 1.00 0.00 O ATOM 0 H ASP A 530 -15.839 -4.077 -2.264 1.00 0.00 H new ATOM 0 HA ASP A 530 -16.008 -2.999 -4.891 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -14.128 -3.132 -2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -13.440 -4.191 -4.057 1.00 0.00 H new ATOM 32 N PRO A 531 -15.318 -4.846 -6.533 1.00 0.00 N ATOM 33 CA PRO A 531 -15.231 -5.954 -7.490 1.00 0.00 C ATOM 34 C PRO A 531 -14.163 -6.971 -7.101 1.00 0.00 C ATOM 35 O PRO A 531 -14.447 -8.161 -6.960 1.00 0.00 O ATOM 36 CB PRO A 531 -14.858 -5.263 -8.803 1.00 0.00 C ATOM 37 CG PRO A 531 -15.367 -3.871 -8.657 1.00 0.00 C ATOM 38 CD PRO A 531 -15.231 -3.532 -7.199 1.00 0.00 C ATOM 0 HA PRO A 531 -16.160 -6.521 -7.542 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -13.780 -5.275 -8.964 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -15.314 -5.764 -9.657 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -14.794 -3.179 -9.274 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -16.406 -3.799 -8.979 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -14.283 -3.037 -6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -16.022 -2.860 -6.867 1.00 0.00 H new ATOM 46 N GLY A 532 -12.935 -6.495 -6.930 1.00 0.00 N ATOM 47 CA GLY A 532 -11.843 -7.376 -6.559 1.00 0.00 C ATOM 48 C GLY A 532 -10.885 -7.628 -7.707 1.00 0.00 C ATOM 49 O GLY A 532 -11.011 -8.621 -8.424 1.00 0.00 O ATOM 0 H GLY A 532 -12.676 -5.515 -7.042 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -11.296 -6.940 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -12.249 -8.327 -6.213 1.00 0.00 H new ATOM 53 N LYS A 533 -9.925 -6.725 -7.882 1.00 0.00 N ATOM 54 CA LYS A 533 -8.942 -6.853 -8.951 1.00 0.00 C ATOM 55 C LYS A 533 -7.775 -7.733 -8.514 1.00 0.00 C ATOM 56 O LYS A 533 -7.307 -7.642 -7.379 1.00 0.00 O ATOM 57 CB LYS A 533 -8.430 -5.471 -9.368 1.00 0.00 C ATOM 58 CG LYS A 533 -8.499 -5.224 -10.867 1.00 0.00 C ATOM 59 CD LYS A 533 -9.478 -4.111 -11.207 1.00 0.00 C ATOM 60 CE LYS A 533 -10.829 -4.667 -11.628 1.00 0.00 C ATOM 61 NZ LYS A 533 -11.546 -3.744 -12.550 1.00 0.00 N ATOM 0 H LYS A 533 -9.807 -5.897 -7.297 1.00 0.00 H new ATOM 0 HA LYS A 533 -9.428 -7.325 -9.805 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -9.013 -4.706 -8.855 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -7.397 -5.360 -9.037 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -7.508 -4.964 -11.239 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -8.799 -6.141 -11.374 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -9.605 -3.460 -10.342 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -9.069 -3.498 -12.010 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -10.689 -5.631 -12.116 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -11.441 -4.844 -10.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -12.462 -4.159 -12.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -11.703 -2.832 -12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -10.974 -3.595 -13.406 1.00 0.00 H new ATOM 75 N LYS A 534 -7.310 -8.585 -9.421 1.00 0.00 N ATOM 76 CA LYS A 534 -6.198 -9.482 -9.128 1.00 0.00 C ATOM 77 C LYS A 534 -4.876 -8.721 -9.108 1.00 0.00 C ATOM 78 O LYS A 534 -4.754 -7.657 -9.715 1.00 0.00 O ATOM 79 CB LYS A 534 -6.138 -10.608 -10.163 1.00 0.00 C ATOM 80 CG LYS A 534 -5.962 -10.115 -11.590 1.00 0.00 C ATOM 81 CD LYS A 534 -6.706 -10.998 -12.580 1.00 0.00 C ATOM 82 CE LYS A 534 -7.357 -10.175 -13.680 1.00 0.00 C ATOM 83 NZ LYS A 534 -8.289 -10.990 -14.507 1.00 0.00 N ATOM 0 H LYS A 534 -7.686 -8.673 -10.365 1.00 0.00 H new ATOM 0 HA LYS A 534 -6.362 -9.914 -8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -5.313 -11.275 -9.914 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -7.054 -11.196 -10.101 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -6.326 -9.091 -11.670 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -4.902 -10.097 -11.842 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -6.014 -11.715 -13.022 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -7.468 -11.573 -12.055 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -7.901 -9.341 -13.236 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -6.584 -9.747 -14.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -8.712 -10.392 -15.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -7.766 -11.771 -14.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -9.041 -11.377 -13.902 1.00 0.00 H new ATOM 97 N LYS A 535 -3.890 -9.275 -8.404 1.00 0.00 N ATOM 98 CA LYS A 535 -2.568 -8.658 -8.295 1.00 0.00 C ATOM 99 C LYS A 535 -2.672 -7.153 -8.054 1.00 0.00 C ATOM 100 O LYS A 535 -2.748 -6.366 -8.997 1.00 0.00 O ATOM 101 CB LYS A 535 -1.739 -8.932 -9.554 1.00 0.00 C ATOM 102 CG LYS A 535 -2.472 -8.637 -10.853 1.00 0.00 C ATOM 103 CD LYS A 535 -1.565 -8.825 -12.058 1.00 0.00 C ATOM 104 CE LYS A 535 -0.944 -7.510 -12.499 1.00 0.00 C ATOM 105 NZ LYS A 535 0.228 -7.720 -13.392 1.00 0.00 N ATOM 0 H LYS A 535 -3.983 -10.156 -7.898 1.00 0.00 H new ATOM 0 HA LYS A 535 -2.067 -9.105 -7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -0.831 -8.331 -9.517 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -1.430 -9.977 -9.553 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -3.337 -9.294 -10.941 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -2.849 -7.614 -10.836 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -0.777 -9.537 -11.814 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -2.137 -9.253 -12.882 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -1.693 -6.911 -13.018 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -0.634 -6.943 -11.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 0.622 -6.799 -13.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 0.954 -8.269 -12.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -0.072 -8.239 -14.242 1.00 0.00 H new ATOM 119 N GLN A 536 -2.674 -6.761 -6.784 1.00 0.00 N ATOM 120 CA GLN A 536 -2.768 -5.353 -6.417 1.00 0.00 C ATOM 121 C GLN A 536 -2.021 -5.078 -5.116 1.00 0.00 C ATOM 122 O GLN A 536 -1.857 -5.969 -4.283 1.00 0.00 O ATOM 123 CB GLN A 536 -4.235 -4.938 -6.276 1.00 0.00 C ATOM 124 CG GLN A 536 -4.806 -4.289 -7.526 1.00 0.00 C ATOM 125 CD GLN A 536 -5.932 -3.322 -7.218 1.00 0.00 C ATOM 126 OE1 GLN A 536 -6.447 -3.287 -6.100 1.00 0.00 O ATOM 127 NE2 GLN A 536 -6.321 -2.530 -8.210 1.00 0.00 N ATOM 0 H GLN A 536 -2.612 -7.400 -5.991 1.00 0.00 H new ATOM 0 HA GLN A 536 -2.306 -4.765 -7.210 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -4.830 -5.817 -6.029 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -4.329 -4.244 -5.441 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -4.011 -3.760 -8.052 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -5.172 -5.065 -8.199 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -5.866 -2.593 -9.121 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -7.075 -1.859 -8.061 1.00 0.00 H new ATOM 136 N HIS A 537 -1.572 -3.839 -4.948 1.00 0.00 N ATOM 137 CA HIS A 537 -0.842 -3.445 -3.748 1.00 0.00 C ATOM 138 C HIS A 537 -1.566 -2.319 -3.017 1.00 0.00 C ATOM 139 O HIS A 537 -1.512 -1.161 -3.433 1.00 0.00 O ATOM 140 CB HIS A 537 0.577 -3.004 -4.111 1.00 0.00 C ATOM 141 CG HIS A 537 1.461 -4.132 -4.547 1.00 0.00 C ATOM 142 ND1 HIS A 537 1.085 -5.456 -4.519 1.00 0.00 N ATOM 143 CD2 HIS A 537 2.729 -4.112 -5.030 1.00 0.00 C ATOM 144 CE1 HIS A 537 2.114 -6.184 -4.976 1.00 0.00 C ATOM 145 NE2 HIS A 537 3.135 -5.416 -5.300 1.00 0.00 N ATOM 0 H HIS A 537 -1.701 -3.090 -5.628 1.00 0.00 H new ATOM 0 HA HIS A 537 -0.788 -4.309 -3.085 1.00 0.00 H new ATOM 0 HB2 HIS A 537 0.526 -2.264 -4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 537 1.028 -2.512 -3.249 1.00 0.00 H new ATOM 0 HD1 HIS A 537 0.184 -5.818 -4.206 1.00 0.00 H new ATOM 0 HD2 HIS A 537 3.328 -3.226 -5.181 1.00 0.00 H new ATOM 0 HE1 HIS A 537 2.107 -7.260 -5.067 1.00 0.00 H new ATOM 153 N ILE A 538 -2.242 -2.666 -1.927 1.00 0.00 N ATOM 154 CA ILE A 538 -2.976 -1.685 -1.138 1.00 0.00 C ATOM 155 C ILE A 538 -2.493 -1.672 0.309 1.00 0.00 C ATOM 156 O ILE A 538 -2.010 -2.682 0.821 1.00 0.00 O ATOM 157 CB ILE A 538 -4.492 -1.965 -1.159 1.00 0.00 C ATOM 158 CG1 ILE A 538 -4.981 -2.147 -2.598 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.250 -0.838 -0.474 1.00 0.00 C ATOM 160 CD1 ILE A 538 -5.922 -3.319 -2.772 1.00 0.00 C ATOM 0 H ILE A 538 -2.296 -3.620 -1.570 1.00 0.00 H new ATOM 0 HA ILE A 538 -2.788 -0.711 -1.591 1.00 0.00 H new ATOM 0 HB ILE A 538 -4.682 -2.888 -0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -5.485 -1.236 -2.920 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -4.119 -2.283 -3.252 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.319 -1.051 -0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -4.920 -0.754 0.561 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.056 0.100 -0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -6.228 -3.388 -3.816 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -5.415 -4.239 -2.481 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -6.802 -3.176 -2.144 1.00 0.00 H new ATOM 172 N CYS A 539 -2.628 -0.523 0.962 1.00 0.00 N ATOM 173 CA CYS A 539 -2.205 -0.377 2.349 1.00 0.00 C ATOM 174 C CYS A 539 -3.180 -1.077 3.292 1.00 0.00 C ATOM 175 O CYS A 539 -4.337 -0.676 3.414 1.00 0.00 O ATOM 176 CB CYS A 539 -2.094 1.104 2.716 1.00 0.00 C ATOM 177 SG CYS A 539 -0.402 1.742 2.706 1.00 0.00 S ATOM 0 H CYS A 539 -3.027 0.321 0.552 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.226 -0.845 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.695 1.686 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.522 1.255 3.707 1.00 0.00 H new ATOM 182 N HIS A 540 -2.703 -2.124 3.956 1.00 0.00 N ATOM 183 CA HIS A 540 -3.530 -2.880 4.889 1.00 0.00 C ATOM 184 C HIS A 540 -3.789 -2.082 6.166 1.00 0.00 C ATOM 185 O HIS A 540 -4.742 -2.357 6.896 1.00 0.00 O ATOM 186 CB HIS A 540 -2.860 -4.213 5.231 1.00 0.00 C ATOM 187 CG HIS A 540 -3.499 -5.392 4.566 1.00 0.00 C ATOM 188 ND1 HIS A 540 -4.297 -6.304 5.220 1.00 0.00 N ATOM 189 CD2 HIS A 540 -3.448 -5.800 3.272 1.00 0.00 C ATOM 190 CE1 HIS A 540 -4.696 -7.218 4.326 1.00 0.00 C ATOM 191 NE2 HIS A 540 -4.208 -6.958 3.128 1.00 0.00 N ATOM 0 H HIS A 540 -1.747 -2.469 3.865 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.488 -3.075 4.408 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.810 -4.168 4.941 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.886 -4.357 6.311 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -2.905 -5.305 2.481 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -5.334 -8.058 4.556 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -4.357 -7.494 2.273 1.00 0.00 H new ATOM 199 N ILE A 541 -2.937 -1.096 6.431 1.00 0.00 N ATOM 200 CA ILE A 541 -3.078 -0.264 7.621 1.00 0.00 C ATOM 201 C ILE A 541 -4.440 0.421 7.657 1.00 0.00 C ATOM 202 O ILE A 541 -5.036 0.697 6.616 1.00 0.00 O ATOM 203 CB ILE A 541 -1.973 0.809 7.695 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.593 0.163 7.565 1.00 0.00 C ATOM 205 CG2 ILE A 541 -2.075 1.590 8.998 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.323 -0.902 8.606 1.00 0.00 C ATOM 0 H ILE A 541 -2.143 -0.854 5.838 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.986 -0.928 8.481 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.109 1.503 6.866 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.500 -0.278 6.573 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.170 0.937 7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -1.288 2.343 9.033 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.048 2.079 9.054 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -1.963 0.908 9.841 1.00 0.00 H new ATOM 0 HD11 ILE A 541 0.673 -1.316 8.453 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -0.384 -0.462 9.601 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -1.064 -1.696 8.515 1.00 0.00 H new ATOM 218 N GLN A 542 -4.925 0.690 8.864 1.00 0.00 N ATOM 219 CA GLN A 542 -6.213 1.339 9.044 1.00 0.00 C ATOM 220 C GLN A 542 -6.088 2.854 8.908 1.00 0.00 C ATOM 221 O GLN A 542 -6.416 3.601 9.831 1.00 0.00 O ATOM 222 CB GLN A 542 -6.799 0.982 10.412 1.00 0.00 C ATOM 223 CG GLN A 542 -5.932 1.423 11.580 1.00 0.00 C ATOM 224 CD GLN A 542 -5.010 0.324 12.070 1.00 0.00 C ATOM 225 OE1 GLN A 542 -3.967 0.060 11.471 1.00 0.00 O ATOM 226 NE2 GLN A 542 -5.390 -0.325 13.164 1.00 0.00 N ATOM 0 H GLN A 542 -4.441 0.467 9.734 1.00 0.00 H new ATOM 0 HA GLN A 542 -6.884 0.980 8.263 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -7.783 1.441 10.507 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -6.944 -0.097 10.465 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -5.336 2.285 11.280 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.572 1.748 12.400 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.262 -0.074 13.629 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -4.810 -1.075 13.540 1.00 0.00 H new ATOM 235 N GLY A 543 -5.611 3.303 7.752 1.00 0.00 N ATOM 236 CA GLY A 543 -5.452 4.727 7.519 1.00 0.00 C ATOM 237 C GLY A 543 -5.262 5.060 6.053 1.00 0.00 C ATOM 238 O GLY A 543 -5.963 5.912 5.507 1.00 0.00 O ATOM 0 H GLY A 543 -5.332 2.707 6.973 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -6.329 5.253 7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -4.594 5.090 8.084 1.00 0.00 H new ATOM 242 N CYS A 544 -4.312 4.387 5.413 1.00 0.00 N ATOM 243 CA CYS A 544 -4.031 4.615 4.001 1.00 0.00 C ATOM 244 C CYS A 544 -4.869 3.688 3.127 1.00 0.00 C ATOM 245 O CYS A 544 -5.599 2.835 3.632 1.00 0.00 O ATOM 246 CB CYS A 544 -2.544 4.397 3.723 1.00 0.00 C ATOM 247 SG CYS A 544 -1.860 5.470 2.439 1.00 0.00 S ATOM 0 H CYS A 544 -3.723 3.678 5.851 1.00 0.00 H new ATOM 0 HA CYS A 544 -4.293 5.645 3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.987 4.555 4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.390 3.358 3.432 1.00 0.00 H new ATOM 252 N GLY A 545 -4.761 3.859 1.813 1.00 0.00 N ATOM 253 CA GLY A 545 -5.517 3.028 0.895 1.00 0.00 C ATOM 254 C GLY A 545 -5.220 3.342 -0.558 1.00 0.00 C ATOM 255 O GLY A 545 -6.128 3.390 -1.388 1.00 0.00 O ATOM 0 H GLY A 545 -4.165 4.557 1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.290 1.980 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.582 3.164 1.081 1.00 0.00 H new ATOM 259 N LYS A 546 -3.945 3.554 -0.869 1.00 0.00 N ATOM 260 CA LYS A 546 -3.533 3.863 -2.233 1.00 0.00 C ATOM 261 C LYS A 546 -3.264 2.583 -3.019 1.00 0.00 C ATOM 262 O LYS A 546 -3.567 1.484 -2.555 1.00 0.00 O ATOM 263 CB LYS A 546 -2.284 4.747 -2.224 1.00 0.00 C ATOM 264 CG LYS A 546 -1.048 4.051 -1.676 1.00 0.00 C ATOM 265 CD LYS A 546 -0.321 4.917 -0.659 1.00 0.00 C ATOM 266 CE LYS A 546 0.913 5.568 -1.262 1.00 0.00 C ATOM 267 NZ LYS A 546 1.104 6.960 -0.769 1.00 0.00 N ATOM 0 H LYS A 546 -3.180 3.517 -0.195 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.344 4.404 -2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.080 5.084 -3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.484 5.637 -1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.337 3.108 -1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.373 3.808 -2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.996 5.688 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 546 -0.031 4.308 0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.793 4.973 -1.018 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.825 5.577 -2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 1.956 7.368 -1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.276 7.535 -1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.214 6.950 0.265 1.00 0.00 H new ATOM 281 N VAL A 547 -2.696 2.731 -4.212 1.00 0.00 N ATOM 282 CA VAL A 547 -2.390 1.584 -5.057 1.00 0.00 C ATOM 283 C VAL A 547 -1.153 1.840 -5.911 1.00 0.00 C ATOM 284 O VAL A 547 -0.992 2.918 -6.483 1.00 0.00 O ATOM 285 CB VAL A 547 -3.572 1.236 -5.981 1.00 0.00 C ATOM 286 CG1 VAL A 547 -3.317 -0.076 -6.706 1.00 0.00 C ATOM 287 CG2 VAL A 547 -4.869 1.173 -5.188 1.00 0.00 C ATOM 0 H VAL A 547 -2.439 3.633 -4.614 1.00 0.00 H new ATOM 0 HA VAL A 547 -2.199 0.744 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 547 -3.668 2.023 -6.729 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -4.163 -0.304 -7.354 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -2.412 0.011 -7.308 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -3.192 -0.876 -5.977 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -5.693 0.926 -5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -4.787 0.408 -4.416 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.058 2.140 -4.722 1.00 0.00 H new ATOM 297 N TYR A 548 -0.282 0.839 -5.994 1.00 0.00 N ATOM 298 CA TYR A 548 0.941 0.951 -6.780 1.00 0.00 C ATOM 299 C TYR A 548 1.136 -0.283 -7.655 1.00 0.00 C ATOM 300 O TYR A 548 0.686 -1.377 -7.312 1.00 0.00 O ATOM 301 CB TYR A 548 2.150 1.133 -5.861 1.00 0.00 C ATOM 302 CG TYR A 548 2.294 2.536 -5.313 1.00 0.00 C ATOM 303 CD1 TYR A 548 2.091 3.646 -6.123 1.00 0.00 C ATOM 304 CD2 TYR A 548 2.634 2.748 -3.983 1.00 0.00 C ATOM 305 CE1 TYR A 548 2.224 4.928 -5.623 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.767 4.027 -3.475 1.00 0.00 C ATOM 307 CZ TYR A 548 2.561 5.113 -4.299 1.00 0.00 C ATOM 308 OH TYR A 548 2.694 6.388 -3.798 1.00 0.00 O ATOM 0 H TYR A 548 -0.401 -0.059 -5.526 1.00 0.00 H new ATOM 0 HA TYR A 548 0.850 1.825 -7.425 1.00 0.00 H new ATOM 0 HB2 TYR A 548 2.070 0.434 -5.028 1.00 0.00 H new ATOM 0 HB3 TYR A 548 3.055 0.873 -6.410 1.00 0.00 H new ATOM 0 HD1 TYR A 548 1.825 3.505 -7.160 1.00 0.00 H new ATOM 0 HD2 TYR A 548 2.797 1.900 -3.335 1.00 0.00 H new ATOM 0 HE1 TYR A 548 2.065 5.781 -6.267 1.00 0.00 H new ATOM 0 HE2 TYR A 548 3.031 4.175 -2.438 1.00 0.00 H new ATOM 0 HH TYR A 548 2.934 6.343 -2.849 1.00 0.00 H new ATOM 318 N GLY A 549 1.809 -0.101 -8.786 1.00 0.00 N ATOM 319 CA GLY A 549 2.050 -1.210 -9.691 1.00 0.00 C ATOM 320 C GLY A 549 3.403 -1.863 -9.471 1.00 0.00 C ATOM 321 O GLY A 549 3.868 -2.635 -10.310 1.00 0.00 O ATOM 0 H GLY A 549 2.192 0.794 -9.092 1.00 0.00 H new ATOM 0 HA2 GLY A 549 1.266 -1.956 -9.562 1.00 0.00 H new ATOM 0 HA3 GLY A 549 1.986 -0.855 -10.719 1.00 0.00 H new ATOM 325 N LYS A 550 4.038 -1.555 -8.343 1.00 0.00 N ATOM 326 CA LYS A 550 5.343 -2.121 -8.024 1.00 0.00 C ATOM 327 C LYS A 550 5.517 -2.268 -6.515 1.00 0.00 C ATOM 328 O LYS A 550 5.258 -1.334 -5.756 1.00 0.00 O ATOM 329 CB LYS A 550 6.457 -1.242 -8.598 1.00 0.00 C ATOM 330 CG LYS A 550 7.250 -1.914 -9.707 1.00 0.00 C ATOM 331 CD LYS A 550 8.446 -1.074 -10.124 1.00 0.00 C ATOM 332 CE LYS A 550 8.956 -1.474 -11.499 1.00 0.00 C ATOM 333 NZ LYS A 550 10.412 -1.203 -11.651 1.00 0.00 N ATOM 0 H LYS A 550 3.670 -0.918 -7.637 1.00 0.00 H new ATOM 0 HA LYS A 550 5.404 -3.111 -8.476 1.00 0.00 H new ATOM 0 HB2 LYS A 550 6.020 -0.320 -8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 550 7.138 -0.961 -7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 550 7.591 -2.893 -9.370 1.00 0.00 H new ATOM 0 HG3 LYS A 550 6.603 -2.081 -10.568 1.00 0.00 H new ATOM 0 HD2 LYS A 550 8.167 -0.020 -10.131 1.00 0.00 H new ATOM 0 HD3 LYS A 550 9.245 -1.188 -9.391 1.00 0.00 H new ATOM 0 HE2 LYS A 550 8.765 -2.535 -11.663 1.00 0.00 H new ATOM 0 HE3 LYS A 550 8.403 -0.929 -12.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 10.721 -1.489 -12.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 10.592 -0.187 -11.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 10.942 -1.743 -10.937 1.00 0.00 H new ATOM 347 N THR A 551 5.957 -3.447 -6.087 1.00 0.00 N ATOM 348 CA THR A 551 6.167 -3.715 -4.668 1.00 0.00 C ATOM 349 C THR A 551 7.344 -2.909 -4.130 1.00 0.00 C ATOM 350 O THR A 551 7.381 -2.558 -2.951 1.00 0.00 O ATOM 351 CB THR A 551 6.408 -5.208 -4.440 1.00 0.00 C ATOM 352 OG1 THR A 551 6.608 -5.478 -3.064 1.00 0.00 O ATOM 353 CG2 THR A 551 7.608 -5.741 -5.192 1.00 0.00 C ATOM 0 H THR A 551 6.175 -4.231 -6.701 1.00 0.00 H new ATOM 0 HA THR A 551 5.268 -3.413 -4.130 1.00 0.00 H new ATOM 0 HB THR A 551 5.514 -5.707 -4.815 1.00 0.00 H new ATOM 0 HG1 THR A 551 6.759 -6.438 -2.938 1.00 0.00 H new ATOM 0 HG21 THR A 551 7.723 -6.805 -4.987 1.00 0.00 H new ATOM 0 HG22 THR A 551 7.463 -5.591 -6.262 1.00 0.00 H new ATOM 0 HG23 THR A 551 8.504 -5.211 -4.870 1.00 0.00 H new ATOM 361 N SER A 552 8.306 -2.616 -5.002 1.00 0.00 N ATOM 362 CA SER A 552 9.484 -1.849 -4.613 1.00 0.00 C ATOM 363 C SER A 552 9.082 -0.507 -4.008 1.00 0.00 C ATOM 364 O SER A 552 9.759 0.015 -3.123 1.00 0.00 O ATOM 365 CB SER A 552 10.396 -1.625 -5.821 1.00 0.00 C ATOM 366 OG SER A 552 10.761 -2.857 -6.419 1.00 0.00 O ATOM 0 H SER A 552 8.292 -2.899 -5.982 1.00 0.00 H new ATOM 0 HA SER A 552 10.027 -2.420 -3.860 1.00 0.00 H new ATOM 0 HB2 SER A 552 9.887 -0.998 -6.553 1.00 0.00 H new ATOM 0 HB3 SER A 552 11.292 -1.088 -5.510 1.00 0.00 H new ATOM 0 HG SER A 552 11.342 -2.687 -7.190 1.00 0.00 H new ATOM 372 N HIS A 553 7.971 0.042 -4.490 1.00 0.00 N ATOM 373 CA HIS A 553 7.474 1.319 -3.994 1.00 0.00 C ATOM 374 C HIS A 553 6.902 1.166 -2.588 1.00 0.00 C ATOM 375 O HIS A 553 6.911 2.109 -1.797 1.00 0.00 O ATOM 376 CB HIS A 553 6.405 1.876 -4.938 1.00 0.00 C ATOM 377 CG HIS A 553 6.678 3.277 -5.390 1.00 0.00 C ATOM 378 ND1 HIS A 553 6.894 3.632 -6.703 1.00 0.00 N ATOM 379 CD2 HIS A 553 6.766 4.426 -4.672 1.00 0.00 C ATOM 380 CE1 HIS A 553 7.104 4.955 -6.742 1.00 0.00 C ATOM 381 NE2 HIS A 553 7.036 5.484 -5.536 1.00 0.00 N ATOM 0 H HIS A 553 7.399 -0.378 -5.223 1.00 0.00 H new ATOM 0 HA HIS A 553 8.309 2.018 -3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 553 6.331 1.229 -5.812 1.00 0.00 H new ATOM 0 HB3 HIS A 553 5.438 1.847 -4.436 1.00 0.00 H new ATOM 0 HD2 HIS A 553 6.646 4.506 -3.602 1.00 0.00 H new ATOM 0 HE1 HIS A 553 7.303 5.515 -7.644 1.00 0.00 H new ATOM 0 HE2 HIS A 553 7.156 6.466 -5.287 1.00 0.00 H new ATOM 389 N LEU A 554 6.408 -0.031 -2.283 1.00 0.00 N ATOM 390 CA LEU A 554 5.836 -0.309 -0.971 1.00 0.00 C ATOM 391 C LEU A 554 6.849 -0.020 0.132 1.00 0.00 C ATOM 392 O LEU A 554 6.514 0.571 1.159 1.00 0.00 O ATOM 393 CB LEU A 554 5.374 -1.767 -0.892 1.00 0.00 C ATOM 394 CG LEU A 554 3.954 -1.966 -0.358 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.963 -2.077 -1.506 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.886 -3.201 0.528 1.00 0.00 C ATOM 0 H LEU A 554 6.393 -0.822 -2.926 1.00 0.00 H new ATOM 0 HA LEU A 554 4.975 0.344 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 554 5.437 -2.207 -1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 554 6.066 -2.318 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 554 3.687 -1.097 0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.958 -2.218 -1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.992 -1.164 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 554 3.227 -2.928 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 554 2.869 -3.327 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 554 4.173 -4.080 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 554 4.567 -3.082 1.370 1.00 0.00 H new ATOM 408 N ARG A 555 8.090 -0.442 -0.089 1.00 0.00 N ATOM 409 CA ARG A 555 9.155 -0.231 0.881 1.00 0.00 C ATOM 410 C ARG A 555 9.346 1.252 1.178 1.00 0.00 C ATOM 411 O ARG A 555 9.357 1.666 2.337 1.00 0.00 O ATOM 412 CB ARG A 555 10.463 -0.832 0.364 1.00 0.00 C ATOM 413 CG ARG A 555 11.072 -1.845 1.312 1.00 0.00 C ATOM 414 CD ARG A 555 12.458 -2.273 0.858 1.00 0.00 C ATOM 415 NE ARG A 555 13.155 -3.048 1.883 1.00 0.00 N ATOM 416 CZ ARG A 555 14.473 -3.228 1.908 1.00 0.00 C ATOM 417 NH1 ARG A 555 15.242 -2.693 0.968 1.00 0.00 N ATOM 418 NH2 ARG A 555 15.025 -3.945 2.877 1.00 0.00 N ATOM 0 H ARG A 555 8.382 -0.933 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 555 8.870 -0.729 1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 555 10.280 -1.309 -0.599 1.00 0.00 H new ATOM 0 HB3 ARG A 555 11.180 -0.030 0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 555 11.132 -1.417 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.424 -2.719 1.377 1.00 0.00 H new ATOM 0 HD2 ARG A 555 12.374 -2.868 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 555 13.046 -1.390 0.608 1.00 0.00 H new ATOM 0 HE ARG A 555 12.598 -3.476 2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 555 14.823 -2.140 0.220 1.00 0.00 H new ATOM 0 HH12 ARG A 555 16.252 -2.835 0.993 1.00 0.00 H new ATOM 0 HH21 ARG A 555 14.439 -4.358 3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 555 16.035 -4.083 2.897 1.00 0.00 H new ATOM 432 N ALA A 556 9.499 2.047 0.125 1.00 0.00 N ATOM 433 CA ALA A 556 9.693 3.482 0.280 1.00 0.00 C ATOM 434 C ALA A 556 8.497 4.120 0.977 1.00 0.00 C ATOM 435 O ALA A 556 8.643 5.091 1.718 1.00 0.00 O ATOM 436 CB ALA A 556 9.930 4.134 -1.074 1.00 0.00 C ATOM 0 H ALA A 556 9.492 1.722 -0.842 1.00 0.00 H new ATOM 0 HA ALA A 556 10.573 3.642 0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.073 5.206 -0.941 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.819 3.703 -1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 556 9.068 3.960 -1.718 1.00 0.00 H new ATOM 442 N HIS A 557 7.315 3.567 0.734 1.00 0.00 N ATOM 443 CA HIS A 557 6.096 4.077 1.337 1.00 0.00 C ATOM 444 C HIS A 557 5.954 3.584 2.776 1.00 0.00 C ATOM 445 O HIS A 557 5.442 4.297 3.639 1.00 0.00 O ATOM 446 CB HIS A 557 4.877 3.653 0.512 1.00 0.00 C ATOM 447 CG HIS A 557 3.568 3.979 1.161 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.340 5.122 1.895 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.406 3.280 1.186 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.075 5.082 2.335 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.465 3.984 1.932 1.00 0.00 N ATOM 0 H HIS A 557 7.178 2.763 0.121 1.00 0.00 H new ATOM 0 HA HIS A 557 6.153 5.165 1.351 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.921 4.141 -0.462 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.926 2.579 0.333 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.014 5.867 2.072 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.238 2.328 0.704 1.00 0.00 H new ATOM 0 HE1 HIS A 557 1.615 5.849 2.941 1.00 0.00 H new ATOM 459 N LEU A 558 6.406 2.359 3.023 1.00 0.00 N ATOM 460 CA LEU A 558 6.325 1.768 4.353 1.00 0.00 C ATOM 461 C LEU A 558 7.150 2.565 5.360 1.00 0.00 C ATOM 462 O LEU A 558 6.736 2.753 6.504 1.00 0.00 O ATOM 463 CB LEU A 558 6.803 0.314 4.317 1.00 0.00 C ATOM 464 CG LEU A 558 5.832 -0.702 4.920 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.489 -0.642 4.209 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.415 -2.105 4.846 1.00 0.00 C ATOM 0 H LEU A 558 6.832 1.756 2.319 1.00 0.00 H new ATOM 0 HA LEU A 558 5.282 1.793 4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 558 6.998 0.037 3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.752 0.246 4.849 1.00 0.00 H new ATOM 0 HG LEU A 558 5.676 -0.450 5.969 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.810 -1.372 4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.066 0.357 4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.627 -0.868 3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 558 5.711 -2.815 5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.600 -2.368 3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 558 7.353 -2.139 5.401 1.00 0.00 H new ATOM 478 N ARG A 559 8.318 3.030 4.930 1.00 0.00 N ATOM 479 CA ARG A 559 9.196 3.805 5.799 1.00 0.00 C ATOM 480 C ARG A 559 8.494 5.063 6.300 1.00 0.00 C ATOM 481 O ARG A 559 8.775 5.547 7.397 1.00 0.00 O ATOM 482 CB ARG A 559 10.485 4.178 5.062 1.00 0.00 C ATOM 483 CG ARG A 559 10.269 5.113 3.883 1.00 0.00 C ATOM 484 CD ARG A 559 11.189 6.323 3.948 1.00 0.00 C ATOM 485 NE ARG A 559 12.422 6.116 3.189 1.00 0.00 N ATOM 486 CZ ARG A 559 13.568 5.694 3.722 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.654 5.434 5.022 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.634 5.532 2.951 1.00 0.00 N ATOM 0 H ARG A 559 8.678 2.884 3.987 1.00 0.00 H new ATOM 0 HA ARG A 559 9.450 3.187 6.660 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.172 4.648 5.766 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.967 3.267 4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.444 4.572 2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.231 5.445 3.868 1.00 0.00 H new ATOM 0 HD2 ARG A 559 10.666 7.197 3.559 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.435 6.536 4.988 1.00 0.00 H new ATOM 0 HE ARG A 559 12.403 6.307 2.187 1.00 0.00 H new ATOM 0 HH11 ARG A 559 12.838 5.557 5.622 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.536 5.111 5.420 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.576 5.730 1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.512 5.209 3.357 1.00 0.00 H new ATOM 502 N TRP A 560 7.576 5.586 5.493 1.00 0.00 N ATOM 503 CA TRP A 560 6.831 6.785 5.858 1.00 0.00 C ATOM 504 C TRP A 560 5.800 6.471 6.938 1.00 0.00 C ATOM 505 O TRP A 560 5.512 7.304 7.798 1.00 0.00 O ATOM 506 CB TRP A 560 6.138 7.376 4.627 1.00 0.00 C ATOM 507 CG TRP A 560 6.539 8.791 4.343 1.00 0.00 C ATOM 508 CD1 TRP A 560 7.789 9.241 4.026 1.00 0.00 C ATOM 509 CD2 TRP A 560 5.688 9.943 4.352 1.00 0.00 C ATOM 510 NE1 TRP A 560 7.766 10.602 3.836 1.00 0.00 N ATOM 511 CE2 TRP A 560 6.488 11.056 4.031 1.00 0.00 C ATOM 512 CE3 TRP A 560 4.326 10.141 4.599 1.00 0.00 C ATOM 513 CZ2 TRP A 560 5.971 12.346 3.951 1.00 0.00 C ATOM 514 CZ3 TRP A 560 3.814 11.423 4.519 1.00 0.00 C ATOM 515 CH2 TRP A 560 4.635 12.511 4.197 1.00 0.00 C ATOM 0 H TRP A 560 7.331 5.198 4.582 1.00 0.00 H new ATOM 0 HA TRP A 560 7.535 7.517 6.253 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.368 6.759 3.758 1.00 0.00 H new ATOM 0 HB3 TRP A 560 5.058 7.334 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 560 8.667 8.618 3.938 1.00 0.00 H new ATOM 0 HE1 TRP A 560 8.570 11.180 3.590 1.00 0.00 H new ATOM 0 HE3 TRP A 560 3.686 9.308 4.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 6.602 13.187 3.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 2.764 11.588 4.708 1.00 0.00 H new ATOM 0 HH2 TRP A 560 4.205 13.500 4.142 1.00 0.00 H new ATOM 526 N HIS A 561 5.249 5.263 6.887 1.00 0.00 N ATOM 527 CA HIS A 561 4.251 4.835 7.860 1.00 0.00 C ATOM 528 C HIS A 561 4.892 4.574 9.219 1.00 0.00 C ATOM 529 O HIS A 561 4.378 5.003 10.252 1.00 0.00 O ATOM 530 CB HIS A 561 3.539 3.573 7.369 1.00 0.00 C ATOM 531 CG HIS A 561 2.340 3.854 6.517 1.00 0.00 C ATOM 532 ND1 HIS A 561 1.203 4.482 6.974 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.115 3.579 5.206 1.00 0.00 C ATOM 534 CE1 HIS A 561 0.341 4.566 5.952 1.00 0.00 C ATOM 535 NE2 HIS A 561 0.846 4.033 4.856 1.00 0.00 N ATOM 0 H HIS A 561 5.477 4.563 6.181 1.00 0.00 H new ATOM 0 HA HIS A 561 3.521 5.637 7.971 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.244 2.966 6.801 1.00 0.00 H new ATOM 0 HB3 HIS A 561 3.231 2.981 8.231 1.00 0.00 H new ATOM 0 HD1 HIS A 561 1.045 4.823 7.922 1.00 0.00 H new ATOM 0 HD2 HIS A 561 2.809 3.087 4.541 1.00 0.00 H new ATOM 0 HE1 HIS A 561 -0.640 5.012 6.017 1.00 0.00 H new ATOM 543 N THR A 562 6.018 3.868 9.210 1.00 0.00 N ATOM 544 CA THR A 562 6.731 3.550 10.442 1.00 0.00 C ATOM 545 C THR A 562 7.650 4.696 10.850 1.00 0.00 C ATOM 546 O THR A 562 8.581 5.047 10.125 1.00 0.00 O ATOM 547 CB THR A 562 7.543 2.266 10.270 1.00 0.00 C ATOM 548 OG1 THR A 562 8.243 2.277 9.038 1.00 0.00 O ATOM 549 CG2 THR A 562 6.697 1.012 10.306 1.00 0.00 C ATOM 0 H THR A 562 6.456 3.505 8.363 1.00 0.00 H new ATOM 0 HA THR A 562 5.993 3.401 11.231 1.00 0.00 H new ATOM 0 HB THR A 562 8.231 2.244 11.115 1.00 0.00 H new ATOM 0 HG1 THR A 562 8.630 3.165 8.890 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.336 0.138 10.178 1.00 0.00 H new ATOM 0 HG22 THR A 562 6.182 0.948 11.265 1.00 0.00 H new ATOM 0 HG23 THR A 562 5.963 1.045 9.501 1.00 0.00 H new ATOM 557 N GLY A 563 7.384 5.276 12.016 1.00 0.00 N ATOM 558 CA GLY A 563 8.197 6.376 12.500 1.00 0.00 C ATOM 559 C GLY A 563 7.494 7.714 12.380 1.00 0.00 C ATOM 560 O GLY A 563 8.141 8.752 12.239 1.00 0.00 O ATOM 0 H GLY A 563 6.620 5.004 12.634 1.00 0.00 H new ATOM 0 HA2 GLY A 563 8.458 6.199 13.543 1.00 0.00 H new ATOM 0 HA3 GLY A 563 9.131 6.408 11.938 1.00 0.00 H new ATOM 564 N GLU A 564 6.167 7.691 12.435 1.00 0.00 N ATOM 565 CA GLU A 564 5.376 8.912 12.331 1.00 0.00 C ATOM 566 C GLU A 564 5.264 9.605 13.684 1.00 0.00 C ATOM 567 O GLU A 564 5.385 10.827 13.779 1.00 0.00 O ATOM 568 CB GLU A 564 3.980 8.594 11.791 1.00 0.00 C ATOM 569 CG GLU A 564 3.959 8.289 10.302 1.00 0.00 C ATOM 570 CD GLU A 564 2.695 8.779 9.624 1.00 0.00 C ATOM 571 OE1 GLU A 564 2.334 9.958 9.822 1.00 0.00 O ATOM 572 OE2 GLU A 564 2.065 7.983 8.896 1.00 0.00 O ATOM 0 H GLU A 564 5.616 6.840 12.551 1.00 0.00 H new ATOM 0 HA GLU A 564 5.882 9.586 11.639 1.00 0.00 H new ATOM 0 HB2 GLU A 564 3.575 7.740 12.334 1.00 0.00 H new ATOM 0 HB3 GLU A 564 3.321 9.439 11.990 1.00 0.00 H new ATOM 0 HG2 GLU A 564 4.824 8.752 9.828 1.00 0.00 H new ATOM 0 HG3 GLU A 564 4.053 7.213 10.154 1.00 0.00 H new ATOM 579 N ARG A 565 5.034 8.818 14.729 1.00 0.00 N ATOM 580 CA ARG A 565 4.906 9.356 16.079 1.00 0.00 C ATOM 581 C ARG A 565 5.615 8.462 17.091 1.00 0.00 C ATOM 582 O ARG A 565 5.173 7.308 17.272 1.00 0.00 O ATOM 583 CB ARG A 565 3.430 9.501 16.455 1.00 0.00 C ATOM 584 CG ARG A 565 2.587 8.290 16.089 1.00 0.00 C ATOM 585 CD ARG A 565 1.218 8.344 16.748 1.00 0.00 C ATOM 586 NE ARG A 565 1.194 7.625 18.020 1.00 0.00 N ATOM 587 CZ ARG A 565 1.098 6.301 18.122 1.00 0.00 C ATOM 588 NH1 ARG A 565 1.018 5.549 17.031 1.00 0.00 N ATOM 589 NH2 ARG A 565 1.083 5.728 19.317 1.00 0.00 N ATOM 590 OXT ARG A 565 6.607 8.923 17.693 1.00 0.00 O ATOM 0 H ARG A 565 4.932 7.805 14.668 1.00 0.00 H new ATOM 0 HA ARG A 565 5.377 10.339 16.097 1.00 0.00 H new ATOM 0 HB2 ARG A 565 3.353 9.676 17.528 1.00 0.00 H new ATOM 0 HB3 ARG A 565 3.022 10.381 15.958 1.00 0.00 H new ATOM 0 HG2 ARG A 565 2.469 8.241 15.006 1.00 0.00 H new ATOM 0 HG3 ARG A 565 3.103 7.380 16.395 1.00 0.00 H new ATOM 0 HD2 ARG A 565 0.936 9.384 16.914 1.00 0.00 H new ATOM 0 HD3 ARG A 565 0.475 7.916 16.075 1.00 0.00 H new ATOM 0 HE ARG A 565 1.254 8.170 18.880 1.00 0.00 H new ATOM 0 HH11 ARG A 565 1.030 5.985 16.109 1.00 0.00 H new ATOM 0 HH12 ARG A 565 0.945 4.535 17.115 1.00 0.00 H new ATOM 0 HH21 ARG A 565 1.145 6.301 20.158 1.00 0.00 H new ATOM 0 HH22 ARG A 565 1.009 4.714 19.395 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 -0.166 4.015 3.104 1.00 0.00 ZN