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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) 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+ -169:sc= 0 (180deg=-0.085) USER MOD Single : A 536 GLN : amide:sc= -0.0652 X(o=-0.065,f=-0.54) USER MOD Single : A 537 HIS : no HE2:sc= -1.95 K(o=-2,f=-4.3!) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 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= 0.00939 USER MOD Single : A 553 HIS : no HD1:sc= -0.727 X(o=-0.73,f=-0.58) USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.159 -14.894 -11.833 1.00 0.00 N ATOM 2 CA MET A 1 -11.735 -14.772 -12.242 1.00 0.00 C ATOM 3 C MET A 1 -11.428 -13.370 -12.760 1.00 0.00 C ATOM 4 O MET A 1 -12.255 -12.750 -13.429 1.00 0.00 O ATOM 5 CB MET A 1 -11.450 -15.811 -13.329 1.00 0.00 C ATOM 6 CG MET A 1 -10.094 -16.483 -13.187 1.00 0.00 C ATOM 7 SD MET A 1 -9.289 -16.767 -14.776 1.00 0.00 S ATOM 8 CE MET A 1 -9.374 -18.553 -14.884 1.00 0.00 C ATOM 0 H1 MET A 1 -13.339 -15.857 -11.485 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.363 -14.209 -11.077 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.773 -14.701 -12.650 1.00 0.00 H new ATOM 0 HA MET A 1 -11.097 -14.949 -11.376 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.229 -16.573 -13.304 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.507 -15.329 -14.305 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.450 -15.864 -12.563 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.217 -17.435 -12.671 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.915 -18.883 -15.816 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.842 -18.994 -14.041 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.417 -18.870 -14.861 1.00 0.00 H new ATOM 20 N ASP A 530 -10.234 -12.877 -12.447 1.00 0.00 N ATOM 21 CA ASP A 530 -9.819 -11.549 -12.881 1.00 0.00 C ATOM 22 C ASP A 530 -8.295 -11.430 -12.888 1.00 0.00 C ATOM 23 O ASP A 530 -7.649 -11.622 -11.858 1.00 0.00 O ATOM 24 CB ASP A 530 -10.420 -10.481 -11.966 1.00 0.00 C ATOM 25 CG ASP A 530 -10.686 -9.178 -12.694 1.00 0.00 C ATOM 26 OD1 ASP A 530 -11.784 -9.035 -13.272 1.00 0.00 O ATOM 27 OD2 ASP A 530 -9.797 -8.301 -12.686 1.00 0.00 O ATOM 0 H ASP A 530 -9.538 -13.377 -11.895 1.00 0.00 H new ATOM 0 HA ASP A 530 -10.183 -11.395 -13.897 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -11.352 -10.853 -11.541 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -9.741 -10.297 -11.133 1.00 0.00 H new ATOM 32 N PRO A 531 -7.695 -11.112 -14.050 1.00 0.00 N ATOM 33 CA PRO A 531 -6.241 -10.971 -14.172 1.00 0.00 C ATOM 34 C PRO A 531 -5.720 -9.718 -13.477 1.00 0.00 C ATOM 35 O PRO A 531 -5.828 -8.612 -14.007 1.00 0.00 O ATOM 36 CB PRO A 531 -6.018 -10.877 -15.682 1.00 0.00 C ATOM 37 CG PRO A 531 -7.292 -10.324 -16.217 1.00 0.00 C ATOM 38 CD PRO A 531 -8.383 -10.864 -15.333 1.00 0.00 C ATOM 0 HA PRO A 531 -5.711 -11.799 -13.701 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -5.174 -10.228 -15.918 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -5.799 -11.854 -16.112 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -7.281 -9.234 -16.202 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -7.444 -10.627 -17.253 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -9.198 -10.150 -15.220 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -8.814 -11.778 -15.741 1.00 0.00 H new ATOM 46 N GLY A 532 -5.156 -9.898 -12.287 1.00 0.00 N ATOM 47 CA GLY A 532 -4.628 -8.772 -11.539 1.00 0.00 C ATOM 48 C GLY A 532 -4.684 -8.995 -10.040 1.00 0.00 C ATOM 49 O GLY A 532 -4.490 -10.114 -9.565 1.00 0.00 O ATOM 0 H GLY A 532 -5.055 -10.803 -11.828 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -3.595 -8.593 -11.838 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -5.193 -7.875 -11.791 1.00 0.00 H new ATOM 53 N LYS A 533 -4.950 -7.927 -9.294 1.00 0.00 N ATOM 54 CA LYS A 533 -5.031 -8.012 -7.841 1.00 0.00 C ATOM 55 C LYS A 533 -6.452 -7.743 -7.359 1.00 0.00 C ATOM 56 O LYS A 533 -7.214 -7.028 -8.009 1.00 0.00 O ATOM 57 CB LYS A 533 -4.065 -7.016 -7.196 1.00 0.00 C ATOM 58 CG LYS A 533 -3.811 -7.284 -5.721 1.00 0.00 C ATOM 59 CD LYS A 533 -2.330 -7.203 -5.384 1.00 0.00 C ATOM 60 CE LYS A 533 -1.955 -8.181 -4.283 1.00 0.00 C ATOM 61 NZ LYS A 533 -1.778 -9.564 -4.804 1.00 0.00 N ATOM 0 H LYS A 533 -5.113 -6.994 -9.672 1.00 0.00 H new ATOM 0 HA LYS A 533 -4.751 -9.023 -7.545 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -3.116 -7.045 -7.731 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -4.465 -6.008 -7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -4.362 -6.561 -5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -4.191 -8.272 -5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -1.741 -7.415 -6.276 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -2.082 -6.189 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -1.032 -7.853 -3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -2.730 -8.179 -3.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -1.523 -10.200 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -2.666 -9.888 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -1.021 -9.572 -5.517 1.00 0.00 H new ATOM 75 N LYS A 534 -6.803 -8.321 -6.215 1.00 0.00 N ATOM 76 CA LYS A 534 -8.134 -8.144 -5.645 1.00 0.00 C ATOM 77 C LYS A 534 -8.168 -6.946 -4.702 1.00 0.00 C ATOM 78 O LYS A 534 -7.200 -6.675 -3.991 1.00 0.00 O ATOM 79 CB LYS A 534 -8.563 -9.409 -4.898 1.00 0.00 C ATOM 80 CG LYS A 534 -7.663 -9.755 -3.722 1.00 0.00 C ATOM 81 CD LYS A 534 -8.457 -9.901 -2.433 1.00 0.00 C ATOM 82 CE LYS A 534 -8.747 -11.360 -2.119 1.00 0.00 C ATOM 83 NZ LYS A 534 -10.122 -11.550 -1.582 1.00 0.00 N ATOM 0 H LYS A 534 -6.184 -8.916 -5.664 1.00 0.00 H new ATOM 0 HA LYS A 534 -8.831 -7.959 -6.463 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -9.584 -9.280 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -8.574 -10.247 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -7.132 -10.684 -3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -6.909 -8.978 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -7.900 -9.454 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -9.395 -9.353 -2.518 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -8.625 -11.957 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -8.020 -11.727 -1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -10.280 -12.558 -1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -10.231 -11.001 -0.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -10.817 -11.224 -2.284 1.00 0.00 H new ATOM 97 N LYS A 535 -9.289 -6.232 -4.701 1.00 0.00 N ATOM 98 CA LYS A 535 -9.450 -5.063 -3.845 1.00 0.00 C ATOM 99 C LYS A 535 -8.398 -4.005 -4.163 1.00 0.00 C ATOM 100 O LYS A 535 -7.576 -4.184 -5.062 1.00 0.00 O ATOM 101 CB LYS A 535 -9.355 -5.466 -2.372 1.00 0.00 C ATOM 102 CG LYS A 535 -10.572 -6.226 -1.869 1.00 0.00 C ATOM 103 CD LYS A 535 -10.233 -7.082 -0.660 1.00 0.00 C ATOM 104 CE LYS A 535 -11.488 -7.595 0.028 1.00 0.00 C ATOM 105 NZ LYS A 535 -12.190 -6.518 0.778 1.00 0.00 N ATOM 0 H LYS A 535 -10.099 -6.443 -5.284 1.00 0.00 H new ATOM 0 HA LYS A 535 -10.435 -4.638 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -8.468 -6.083 -2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -9.221 -4.570 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -11.360 -5.520 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -10.962 -6.859 -2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -9.617 -7.925 -0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -9.642 -6.499 0.046 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -12.163 -8.018 -0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -11.223 -8.401 0.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -12.927 -6.938 1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -11.507 -6.007 1.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -12.627 -5.856 0.106 1.00 0.00 H new ATOM 119 N GLN A 536 -8.430 -2.903 -3.420 1.00 0.00 N ATOM 120 CA GLN A 536 -7.479 -1.816 -3.623 1.00 0.00 C ATOM 121 C GLN A 536 -6.545 -1.681 -2.425 1.00 0.00 C ATOM 122 O GLN A 536 -6.954 -1.875 -1.281 1.00 0.00 O ATOM 123 CB GLN A 536 -8.220 -0.499 -3.858 1.00 0.00 C ATOM 124 CG GLN A 536 -9.068 -0.058 -2.676 1.00 0.00 C ATOM 125 CD GLN A 536 -10.291 0.731 -3.100 1.00 0.00 C ATOM 126 OE1 GLN A 536 -10.994 0.353 -4.037 1.00 0.00 O ATOM 127 NE2 GLN A 536 -10.552 1.835 -2.409 1.00 0.00 N ATOM 0 H GLN A 536 -9.104 -2.739 -2.672 1.00 0.00 H new ATOM 0 HA GLN A 536 -6.880 -2.049 -4.504 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -7.494 0.281 -4.084 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -8.860 -0.603 -4.734 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -9.384 -0.936 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -8.462 0.551 -2.005 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -9.942 2.111 -1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -11.362 2.407 -2.648 1.00 0.00 H new ATOM 136 N HIS A 537 -5.287 -1.346 -2.697 1.00 0.00 N ATOM 137 CA HIS A 537 -4.294 -1.185 -1.641 1.00 0.00 C ATOM 138 C HIS A 537 -4.457 0.160 -0.940 1.00 0.00 C ATOM 139 O HIS A 537 -4.180 1.211 -1.519 1.00 0.00 O ATOM 140 CB HIS A 537 -2.882 -1.304 -2.218 1.00 0.00 C ATOM 141 CG HIS A 537 -2.438 -2.719 -2.428 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.266 -3.811 -2.297 1.00 0.00 N ATOM 143 CD2 HIS A 537 -1.219 -3.211 -2.769 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.542 -4.909 -2.555 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.293 -4.599 -2.847 1.00 0.00 N ATOM 0 H HIS A 537 -4.932 -1.181 -3.639 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.448 -1.977 -0.908 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -2.841 -0.774 -3.170 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -2.181 -0.808 -1.547 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -4.255 -3.788 -2.048 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.334 -2.620 -2.951 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -2.930 -5.916 -2.527 1.00 0.00 H new ATOM 153 N ILE A 538 -4.906 0.120 0.310 1.00 0.00 N ATOM 154 CA ILE A 538 -5.105 1.335 1.091 1.00 0.00 C ATOM 155 C ILE A 538 -4.400 1.239 2.440 1.00 0.00 C ATOM 156 O ILE A 538 -4.394 0.184 3.073 1.00 0.00 O ATOM 157 CB ILE A 538 -6.602 1.615 1.325 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.378 1.492 0.012 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.796 2.996 1.933 1.00 0.00 C ATOM 160 CD1 ILE A 538 -6.956 2.498 -1.036 1.00 0.00 C ATOM 0 H ILE A 538 -5.139 -0.741 0.804 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.677 2.156 0.516 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.988 0.874 2.025 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.244 0.486 -0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -8.442 1.616 0.215 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.859 3.178 2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.272 3.050 2.887 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.396 3.751 1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.548 2.352 -1.940 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.116 3.507 -0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -5.900 2.361 -1.268 1.00 0.00 H new ATOM 172 N CYS A 539 -3.807 2.347 2.874 1.00 0.00 N ATOM 173 CA CYS A 539 -3.097 2.386 4.148 1.00 0.00 C ATOM 174 C CYS A 539 -4.033 2.047 5.305 1.00 0.00 C ATOM 175 O CYS A 539 -4.608 2.936 5.932 1.00 0.00 O ATOM 176 CB CYS A 539 -2.471 3.766 4.366 1.00 0.00 C ATOM 177 SG CYS A 539 -0.694 3.725 4.695 1.00 0.00 S ATOM 0 H CYS A 539 -3.804 3.229 2.362 1.00 0.00 H new ATOM 0 HA CYS A 539 -2.305 1.638 4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.652 4.379 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.973 4.253 5.201 1.00 0.00 H new ATOM 182 N HIS A 540 -4.178 0.755 5.583 1.00 0.00 N ATOM 183 CA HIS A 540 -5.040 0.298 6.666 1.00 0.00 C ATOM 184 C HIS A 540 -4.604 0.901 7.999 1.00 0.00 C ATOM 185 O HIS A 540 -5.414 1.071 8.910 1.00 0.00 O ATOM 186 CB HIS A 540 -5.021 -1.231 6.751 1.00 0.00 C ATOM 187 CG HIS A 540 -6.363 -1.859 6.537 1.00 0.00 C ATOM 188 ND1 HIS A 540 -7.384 -1.821 7.460 1.00 0.00 N ATOM 189 CD2 HIS A 540 -6.845 -2.554 5.475 1.00 0.00 C ATOM 190 CE1 HIS A 540 -8.431 -2.479 6.943 1.00 0.00 C ATOM 191 NE2 HIS A 540 -8.155 -2.943 5.739 1.00 0.00 N ATOM 0 H HIS A 540 -3.709 0.006 5.073 1.00 0.00 H new ATOM 0 HA HIS A 540 -6.057 0.629 6.454 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -4.325 -1.619 6.008 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -4.642 -1.528 7.729 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -6.299 -2.771 4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -9.377 -2.612 7.446 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -8.774 -3.476 5.128 1.00 0.00 H new ATOM 199 N ILE A 541 -3.318 1.222 8.105 1.00 0.00 N ATOM 200 CA ILE A 541 -2.773 1.805 9.324 1.00 0.00 C ATOM 201 C ILE A 541 -3.468 3.119 9.664 1.00 0.00 C ATOM 202 O ILE A 541 -3.938 3.833 8.778 1.00 0.00 O ATOM 203 CB ILE A 541 -1.257 2.055 9.198 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.538 0.767 8.794 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.693 2.594 10.504 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.768 -0.380 9.754 1.00 0.00 C ATOM 0 H ILE A 541 -2.634 1.088 7.360 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.950 1.087 10.125 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.093 2.802 8.421 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.872 0.471 7.800 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.532 0.964 8.725 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.378 2.764 10.395 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.186 3.534 10.753 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.866 1.871 11.301 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -0.228 -1.260 9.405 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -0.408 -0.103 10.745 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -1.834 -0.604 9.805 1.00 0.00 H new ATOM 218 N GLN A 542 -3.529 3.431 10.954 1.00 0.00 N ATOM 219 CA GLN A 542 -4.164 4.655 11.416 1.00 0.00 C ATOM 220 C GLN A 542 -3.253 5.859 11.195 1.00 0.00 C ATOM 221 O GLN A 542 -2.318 6.090 11.961 1.00 0.00 O ATOM 222 CB GLN A 542 -4.529 4.536 12.898 1.00 0.00 C ATOM 223 CG GLN A 542 -6.021 4.387 13.146 1.00 0.00 C ATOM 224 CD GLN A 542 -6.699 5.712 13.439 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.308 6.319 12.558 1.00 0.00 O ATOM 226 NE2 GLN A 542 -6.596 6.167 14.682 1.00 0.00 N ATOM 0 H GLN A 542 -3.144 2.850 11.699 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.075 4.804 10.837 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -4.011 3.677 13.324 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -4.168 5.419 13.425 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -6.487 3.930 12.273 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.180 3.708 13.984 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.081 5.631 15.380 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -7.032 7.053 14.939 1.00 0.00 H new ATOM 235 N GLY A 543 -3.532 6.621 10.143 1.00 0.00 N ATOM 236 CA GLY A 543 -2.728 7.791 9.842 1.00 0.00 C ATOM 237 C GLY A 543 -2.860 8.233 8.398 1.00 0.00 C ATOM 238 O GLY A 543 -3.292 9.352 8.122 1.00 0.00 O ATOM 0 H GLY A 543 -4.300 6.450 9.494 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -3.025 8.610 10.497 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.682 7.574 10.057 1.00 0.00 H new ATOM 242 N CYS A 544 -2.485 7.353 7.475 1.00 0.00 N ATOM 243 CA CYS A 544 -2.563 7.661 6.052 1.00 0.00 C ATOM 244 C CYS A 544 -3.982 7.469 5.528 1.00 0.00 C ATOM 245 O CYS A 544 -4.912 7.225 6.298 1.00 0.00 O ATOM 246 CB CYS A 544 -1.588 6.782 5.265 1.00 0.00 C ATOM 247 SG CYS A 544 -0.244 7.697 4.475 1.00 0.00 S ATOM 0 H CYS A 544 -2.125 6.423 7.687 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.287 8.707 5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.161 6.039 5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.142 6.238 4.500 1.00 0.00 H new ATOM 252 N GLY A 545 -4.141 7.580 4.213 1.00 0.00 N ATOM 253 CA GLY A 545 -5.448 7.416 3.606 1.00 0.00 C ATOM 254 C GLY A 545 -5.419 7.630 2.106 1.00 0.00 C ATOM 255 O GLY A 545 -6.347 8.203 1.535 1.00 0.00 O ATOM 0 H GLY A 545 -3.387 7.781 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.822 6.415 3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.146 8.121 4.057 1.00 0.00 H new ATOM 259 N LYS A 546 -4.350 7.168 1.466 1.00 0.00 N ATOM 260 CA LYS A 546 -4.202 7.313 0.022 1.00 0.00 C ATOM 261 C LYS A 546 -4.766 6.097 -0.707 1.00 0.00 C ATOM 262 O LYS A 546 -5.398 5.234 -0.098 1.00 0.00 O ATOM 263 CB LYS A 546 -2.727 7.505 -0.342 1.00 0.00 C ATOM 264 CG LYS A 546 -1.865 6.285 -0.057 1.00 0.00 C ATOM 265 CD LYS A 546 -0.483 6.681 0.436 1.00 0.00 C ATOM 266 CE LYS A 546 0.354 7.288 -0.678 1.00 0.00 C ATOM 267 NZ LYS A 546 1.225 8.389 -0.182 1.00 0.00 N ATOM 0 H LYS A 546 -3.574 6.690 1.924 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.764 8.193 -0.291 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.652 7.753 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.332 8.356 0.213 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -2.354 5.660 0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.771 5.685 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.578 7.397 1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.026 5.805 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 546 0.972 6.513 -1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 546 -0.303 7.669 -1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 1.779 8.776 -0.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.635 9.141 0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.870 8.020 0.545 1.00 0.00 H new ATOM 281 N VAL A 547 -4.534 6.036 -2.014 1.00 0.00 N ATOM 282 CA VAL A 547 -5.019 4.926 -2.826 1.00 0.00 C ATOM 283 C VAL A 547 -3.940 4.433 -3.784 1.00 0.00 C ATOM 284 O VAL A 547 -3.392 5.206 -4.570 1.00 0.00 O ATOM 285 CB VAL A 547 -6.265 5.325 -3.639 1.00 0.00 C ATOM 286 CG1 VAL A 547 -6.873 4.107 -4.317 1.00 0.00 C ATOM 287 CG2 VAL A 547 -7.286 6.015 -2.747 1.00 0.00 C ATOM 0 H VAL A 547 -4.013 6.742 -2.534 1.00 0.00 H new ATOM 0 HA VAL A 547 -5.285 4.125 -2.137 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.961 6.028 -4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -7.752 4.409 -4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -6.140 3.661 -4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -7.163 3.377 -3.561 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -8.159 6.290 -3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -7.587 5.338 -1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.844 6.913 -2.315 1.00 0.00 H new ATOM 297 N TYR A 548 -3.640 3.140 -3.713 1.00 0.00 N ATOM 298 CA TYR A 548 -2.627 2.541 -4.575 1.00 0.00 C ATOM 299 C TYR A 548 -3.116 1.214 -5.147 1.00 0.00 C ATOM 300 O TYR A 548 -3.974 0.553 -4.561 1.00 0.00 O ATOM 301 CB TYR A 548 -1.325 2.330 -3.797 1.00 0.00 C ATOM 302 CG TYR A 548 -0.271 3.375 -4.083 1.00 0.00 C ATOM 303 CD1 TYR A 548 -0.249 4.577 -3.386 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.704 3.160 -5.050 1.00 0.00 C ATOM 305 CE1 TYR A 548 0.714 5.535 -3.645 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.670 4.112 -5.314 1.00 0.00 C ATOM 307 CZ TYR A 548 1.670 5.297 -4.609 1.00 0.00 C ATOM 308 OH TYR A 548 2.631 6.248 -4.869 1.00 0.00 O ATOM 0 H TYR A 548 -4.084 2.487 -3.067 1.00 0.00 H new ATOM 0 HA TYR A 548 -2.439 3.224 -5.403 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -1.545 2.332 -2.730 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -0.923 1.346 -4.038 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -0.996 4.766 -2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.707 2.233 -5.604 1.00 0.00 H new ATOM 0 HE1 TYR A 548 0.717 6.464 -3.095 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.421 3.929 -6.068 1.00 0.00 H new ATOM 0 HH TYR A 548 3.229 5.924 -5.575 1.00 0.00 H new ATOM 318 N GLY A 549 -2.566 0.830 -6.294 1.00 0.00 N ATOM 319 CA GLY A 549 -2.959 -0.416 -6.925 1.00 0.00 C ATOM 320 C GLY A 549 -1.773 -1.299 -7.257 1.00 0.00 C ATOM 321 O GLY A 549 -1.778 -2.003 -8.267 1.00 0.00 O ATOM 0 H GLY A 549 -1.855 1.360 -6.798 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -3.636 -0.956 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -3.512 -0.198 -7.838 1.00 0.00 H new ATOM 325 N LYS A 550 -0.754 -1.262 -6.405 1.00 0.00 N ATOM 326 CA LYS A 550 0.445 -2.065 -6.613 1.00 0.00 C ATOM 327 C LYS A 550 1.068 -2.469 -5.281 1.00 0.00 C ATOM 328 O LYS A 550 1.375 -1.619 -4.445 1.00 0.00 O ATOM 329 CB LYS A 550 1.464 -1.293 -7.453 1.00 0.00 C ATOM 330 CG LYS A 550 1.157 -1.306 -8.942 1.00 0.00 C ATOM 331 CD LYS A 550 2.332 -0.792 -9.758 1.00 0.00 C ATOM 332 CE LYS A 550 2.302 -1.331 -11.178 1.00 0.00 C ATOM 333 NZ LYS A 550 3.229 -0.588 -12.075 1.00 0.00 N ATOM 0 H LYS A 550 -0.735 -0.685 -5.564 1.00 0.00 H new ATOM 0 HA LYS A 550 0.156 -2.970 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 550 1.500 -0.260 -7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 550 2.454 -1.719 -7.291 1.00 0.00 H new ATOM 0 HG2 LYS A 550 0.912 -2.321 -9.255 1.00 0.00 H new ATOM 0 HG3 LYS A 550 0.279 -0.691 -9.139 1.00 0.00 H new ATOM 0 HD2 LYS A 550 2.312 0.298 -9.781 1.00 0.00 H new ATOM 0 HD3 LYS A 550 3.266 -1.083 -9.277 1.00 0.00 H new ATOM 0 HE2 LYS A 550 2.573 -2.387 -11.171 1.00 0.00 H new ATOM 0 HE3 LYS A 550 1.287 -1.265 -11.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 3.178 -0.987 -13.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 2.956 0.415 -12.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 4.201 -0.672 -11.716 1.00 0.00 H new ATOM 347 N THR A 551 1.251 -3.771 -5.090 1.00 0.00 N ATOM 348 CA THR A 551 1.837 -4.288 -3.859 1.00 0.00 C ATOM 349 C THR A 551 3.320 -3.941 -3.774 1.00 0.00 C ATOM 350 O THR A 551 3.842 -3.666 -2.694 1.00 0.00 O ATOM 351 CB THR A 551 1.650 -5.803 -3.776 1.00 0.00 C ATOM 352 OG1 THR A 551 2.139 -6.302 -2.544 1.00 0.00 O ATOM 353 CG2 THR A 551 2.351 -6.555 -4.886 1.00 0.00 C ATOM 0 H THR A 551 1.002 -4.488 -5.772 1.00 0.00 H new ATOM 0 HA THR A 551 1.324 -3.820 -3.019 1.00 0.00 H new ATOM 0 HB THR A 551 0.576 -5.966 -3.870 1.00 0.00 H new ATOM 0 HG1 THR A 551 2.009 -7.273 -2.509 1.00 0.00 H new ATOM 0 HG21 THR A 551 2.177 -7.624 -4.767 1.00 0.00 H new ATOM 0 HG22 THR A 551 1.960 -6.229 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 551 3.421 -6.354 -4.842 1.00 0.00 H new ATOM 361 N SER A 552 3.994 -3.954 -4.920 1.00 0.00 N ATOM 362 CA SER A 552 5.417 -3.640 -4.973 1.00 0.00 C ATOM 363 C SER A 552 5.685 -2.241 -4.428 1.00 0.00 C ATOM 364 O SER A 552 6.721 -1.992 -3.813 1.00 0.00 O ATOM 365 CB SER A 552 5.932 -3.748 -6.409 1.00 0.00 C ATOM 366 OG SER A 552 5.435 -4.914 -7.043 1.00 0.00 O ATOM 0 H SER A 552 3.578 -4.179 -5.824 1.00 0.00 H new ATOM 0 HA SER A 552 5.946 -4.361 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 552 5.630 -2.866 -6.974 1.00 0.00 H new ATOM 0 HB3 SER A 552 7.022 -3.768 -6.407 1.00 0.00 H new ATOM 0 HG SER A 552 5.777 -4.959 -7.960 1.00 0.00 H new ATOM 372 N HIS A 553 4.742 -1.332 -4.653 1.00 0.00 N ATOM 373 CA HIS A 553 4.877 0.039 -4.178 1.00 0.00 C ATOM 374 C HIS A 553 4.615 0.118 -2.678 1.00 0.00 C ATOM 375 O HIS A 553 5.154 0.983 -1.987 1.00 0.00 O ATOM 376 CB HIS A 553 3.911 0.960 -4.925 1.00 0.00 C ATOM 377 CG HIS A 553 4.283 1.185 -6.358 1.00 0.00 C ATOM 378 ND1 HIS A 553 4.540 2.425 -6.898 1.00 0.00 N ATOM 379 CD2 HIS A 553 4.440 0.295 -7.371 1.00 0.00 C ATOM 380 CE1 HIS A 553 4.838 2.255 -8.194 1.00 0.00 C ATOM 381 NE2 HIS A 553 4.793 0.980 -8.530 1.00 0.00 N ATOM 0 H HIS A 553 3.878 -1.520 -5.161 1.00 0.00 H new ATOM 0 HA HIS A 553 5.899 0.366 -4.371 1.00 0.00 H new ATOM 0 HB2 HIS A 553 2.909 0.534 -4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 553 3.871 1.922 -4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.311 -0.774 -7.290 1.00 0.00 H new ATOM 0 HE1 HIS A 553 5.083 3.057 -8.874 1.00 0.00 H new ATOM 0 HE2 HIS A 553 4.979 0.579 -9.449 1.00 0.00 H new ATOM 389 N LEU A 554 3.784 -0.792 -2.180 1.00 0.00 N ATOM 390 CA LEU A 554 3.449 -0.827 -0.762 1.00 0.00 C ATOM 391 C LEU A 554 4.695 -1.076 0.084 1.00 0.00 C ATOM 392 O LEU A 554 4.807 -0.575 1.203 1.00 0.00 O ATOM 393 CB LEU A 554 2.403 -1.912 -0.490 1.00 0.00 C ATOM 394 CG LEU A 554 1.083 -1.405 0.095 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.410 -0.439 -0.867 1.00 0.00 C ATOM 396 CD2 LEU A 554 0.161 -2.572 0.414 1.00 0.00 C ATOM 0 H LEU A 554 3.330 -1.515 -2.738 1.00 0.00 H new ATOM 0 HA LEU A 554 3.034 0.142 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.193 -2.435 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 554 2.830 -2.644 0.196 1.00 0.00 H new ATOM 0 HG LEU A 554 1.297 -0.872 1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.527 -0.089 -0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 554 1.067 0.412 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.207 -0.947 -1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -0.773 -2.194 0.829 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -0.047 -3.131 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 554 0.642 -3.228 1.140 1.00 0.00 H new ATOM 408 N ARG A 555 5.629 -1.853 -0.457 1.00 0.00 N ATOM 409 CA ARG A 555 6.863 -2.165 0.252 1.00 0.00 C ATOM 410 C ARG A 555 7.685 -0.900 0.493 1.00 0.00 C ATOM 411 O ARG A 555 8.164 -0.661 1.602 1.00 0.00 O ATOM 412 CB ARG A 555 7.682 -3.205 -0.530 1.00 0.00 C ATOM 413 CG ARG A 555 8.711 -2.608 -1.482 1.00 0.00 C ATOM 414 CD ARG A 555 9.482 -3.688 -2.222 1.00 0.00 C ATOM 415 NE ARG A 555 10.605 -3.137 -2.977 1.00 0.00 N ATOM 416 CZ ARG A 555 11.641 -3.858 -3.398 1.00 0.00 C ATOM 417 NH1 ARG A 555 11.699 -5.160 -3.145 1.00 0.00 N ATOM 418 NH2 ARG A 555 12.621 -3.276 -4.076 1.00 0.00 N ATOM 0 H ARG A 555 5.554 -2.277 -1.382 1.00 0.00 H new ATOM 0 HA ARG A 555 6.604 -2.589 1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 555 8.195 -3.854 0.180 1.00 0.00 H new ATOM 0 HB3 ARG A 555 6.998 -3.834 -1.101 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.209 -1.961 -2.201 1.00 0.00 H new ATOM 0 HG3 ARG A 555 9.406 -1.983 -0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 555 9.851 -4.424 -1.508 1.00 0.00 H new ATOM 0 HD3 ARG A 555 8.810 -4.212 -2.902 1.00 0.00 H new ATOM 0 HE ARG A 555 10.594 -2.140 -3.194 1.00 0.00 H new ATOM 0 HH11 ARG A 555 10.947 -5.613 -2.625 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.496 -5.708 -3.470 1.00 0.00 H new ATOM 0 HH21 ARG A 555 12.580 -2.276 -4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.416 -3.828 -4.399 1.00 0.00 H new ATOM 432 N ALA A 556 7.842 -0.094 -0.553 1.00 0.00 N ATOM 433 CA ALA A 556 8.604 1.143 -0.457 1.00 0.00 C ATOM 434 C ALA A 556 7.883 2.163 0.416 1.00 0.00 C ATOM 435 O ALA A 556 8.514 2.967 1.101 1.00 0.00 O ATOM 436 CB ALA A 556 8.856 1.716 -1.844 1.00 0.00 C ATOM 0 H ALA A 556 7.451 -0.277 -1.477 1.00 0.00 H new ATOM 0 HA ALA A 556 9.563 0.917 0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.427 2.641 -1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.419 0.996 -2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 556 7.903 1.922 -2.331 1.00 0.00 H new ATOM 442 N HIS A 557 6.556 2.124 0.384 1.00 0.00 N ATOM 443 CA HIS A 557 5.746 3.042 1.168 1.00 0.00 C ATOM 444 C HIS A 557 5.663 2.592 2.625 1.00 0.00 C ATOM 445 O HIS A 557 5.678 3.415 3.541 1.00 0.00 O ATOM 446 CB HIS A 557 4.341 3.150 0.567 1.00 0.00 C ATOM 447 CG HIS A 557 3.392 3.955 1.399 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.741 5.112 2.057 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.082 3.743 1.682 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.658 5.557 2.708 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.624 4.761 2.513 1.00 0.00 N ATOM 0 H HIS A 557 6.019 1.464 -0.179 1.00 0.00 H new ATOM 0 HA HIS A 557 6.221 4.023 1.142 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.413 3.599 -0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 557 3.934 2.148 0.434 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.661 5.553 2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.489 2.916 1.320 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.634 6.451 3.314 1.00 0.00 H new ATOM 459 N LEU A 558 5.572 1.282 2.831 1.00 0.00 N ATOM 460 CA LEU A 558 5.482 0.723 4.176 1.00 0.00 C ATOM 461 C LEU A 558 6.718 1.076 4.999 1.00 0.00 C ATOM 462 O LEU A 558 6.611 1.460 6.164 1.00 0.00 O ATOM 463 CB LEU A 558 5.316 -0.796 4.109 1.00 0.00 C ATOM 464 CG LEU A 558 3.868 -1.288 4.054 1.00 0.00 C ATOM 465 CD1 LEU A 558 3.799 -2.676 3.435 1.00 0.00 C ATOM 466 CD2 LEU A 558 3.256 -1.293 5.446 1.00 0.00 C ATOM 0 H LEU A 558 5.559 0.587 2.084 1.00 0.00 H new ATOM 0 HA LEU A 558 4.609 1.156 4.664 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.843 -1.165 3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 558 5.801 -1.238 4.979 1.00 0.00 H new ATOM 0 HG LEU A 558 3.295 -0.605 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 558 2.762 -3.009 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.200 -2.643 2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.386 -3.371 4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 558 2.226 -1.645 5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 558 3.831 -1.955 6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 558 3.272 -0.282 5.854 1.00 0.00 H new ATOM 478 N ARG A 559 7.889 0.943 4.386 1.00 0.00 N ATOM 479 CA ARG A 559 9.145 1.248 5.062 1.00 0.00 C ATOM 480 C ARG A 559 9.173 2.700 5.531 1.00 0.00 C ATOM 481 O ARG A 559 9.810 3.027 6.533 1.00 0.00 O ATOM 482 CB ARG A 559 10.327 0.976 4.130 1.00 0.00 C ATOM 483 CG ARG A 559 10.197 1.651 2.775 1.00 0.00 C ATOM 484 CD ARG A 559 11.477 1.531 1.964 1.00 0.00 C ATOM 485 NE ARG A 559 12.435 2.584 2.295 1.00 0.00 N ATOM 486 CZ ARG A 559 13.326 3.078 1.437 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.396 2.613 0.195 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.153 4.039 1.824 1.00 0.00 N ATOM 0 H ARG A 559 7.995 0.626 3.422 1.00 0.00 H new ATOM 0 HA ARG A 559 9.225 0.603 5.937 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.244 1.316 4.610 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.424 -0.100 3.984 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.372 1.202 2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.952 2.704 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.931 0.557 2.146 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.239 1.578 0.901 1.00 0.00 H new ATOM 0 HE ARG A 559 12.420 2.964 3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 559 12.764 1.872 -0.108 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.081 2.997 -0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.106 4.399 2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 559 14.836 4.419 1.168 1.00 0.00 H new ATOM 502 N TRP A 560 8.479 3.566 4.800 1.00 0.00 N ATOM 503 CA TRP A 560 8.423 4.984 5.140 1.00 0.00 C ATOM 504 C TRP A 560 7.632 5.204 6.426 1.00 0.00 C ATOM 505 O TRP A 560 7.973 6.067 7.236 1.00 0.00 O ATOM 506 CB TRP A 560 7.791 5.779 3.996 1.00 0.00 C ATOM 507 CG TRP A 560 8.471 7.089 3.736 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.423 8.207 4.517 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.301 7.417 2.615 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.172 9.210 3.952 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.721 8.750 2.784 1.00 0.00 C ATOM 512 CE3 TRP A 560 9.731 6.713 1.486 1.00 0.00 C ATOM 513 CZ2 TRP A 560 10.549 9.392 1.866 1.00 0.00 C ATOM 514 CZ3 TRP A 560 10.553 7.351 0.576 1.00 0.00 C ATOM 515 CH2 TRP A 560 10.954 8.679 0.771 1.00 0.00 C ATOM 0 H TRP A 560 7.947 3.311 3.968 1.00 0.00 H new ATOM 0 HA TRP A 560 9.443 5.335 5.297 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.817 5.178 3.087 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.742 5.962 4.227 1.00 0.00 H new ATOM 0 HD1 TRP A 560 7.876 8.291 5.444 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.299 10.145 4.339 1.00 0.00 H new ATOM 0 HE3 TRP A 560 9.426 5.689 1.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.860 10.416 2.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 10.892 6.817 -0.300 1.00 0.00 H new ATOM 0 HH2 TRP A 560 11.596 9.150 0.042 1.00 0.00 H new ATOM 526 N HIS A 561 6.575 4.420 6.607 1.00 0.00 N ATOM 527 CA HIS A 561 5.735 4.530 7.794 1.00 0.00 C ATOM 528 C HIS A 561 6.485 4.060 9.036 1.00 0.00 C ATOM 529 O HIS A 561 6.424 4.697 10.088 1.00 0.00 O ATOM 530 CB HIS A 561 4.455 3.710 7.616 1.00 0.00 C ATOM 531 CG HIS A 561 3.362 4.452 6.913 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.671 5.508 7.465 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.840 4.272 5.672 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.771 5.926 6.565 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.833 5.209 5.459 1.00 0.00 N ATOM 0 H HIS A 561 6.279 3.701 5.947 1.00 0.00 H new ATOM 0 HA HIS A 561 5.471 5.579 7.926 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.688 2.805 7.055 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.097 3.394 8.596 1.00 0.00 H new ATOM 0 HD1 HIS A 561 2.818 5.902 8.394 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.156 3.521 4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.084 6.744 6.724 1.00 0.00 H new ATOM 543 N THR A 562 7.192 2.943 8.907 1.00 0.00 N ATOM 544 CA THR A 562 7.954 2.388 10.020 1.00 0.00 C ATOM 545 C THR A 562 9.231 3.187 10.256 1.00 0.00 C ATOM 546 O THR A 562 9.681 3.336 11.392 1.00 0.00 O ATOM 547 CB THR A 562 8.298 0.922 9.749 1.00 0.00 C ATOM 548 OG1 THR A 562 9.197 0.811 8.660 1.00 0.00 O ATOM 549 CG2 THR A 562 7.087 0.072 9.433 1.00 0.00 C ATOM 0 H THR A 562 7.254 2.404 8.043 1.00 0.00 H new ATOM 0 HA THR A 562 7.337 2.449 10.917 1.00 0.00 H new ATOM 0 HB THR A 562 8.748 0.556 10.672 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.406 -0.134 8.503 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.401 -0.956 9.251 1.00 0.00 H new ATOM 0 HG22 THR A 562 6.396 0.096 10.275 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.590 0.462 8.545 1.00 0.00 H new ATOM 557 N GLY A 563 9.811 3.699 9.175 1.00 0.00 N ATOM 558 CA GLY A 563 11.031 4.477 9.286 1.00 0.00 C ATOM 559 C GLY A 563 10.782 5.967 9.163 1.00 0.00 C ATOM 560 O GLY A 563 11.293 6.615 8.249 1.00 0.00 O ATOM 0 H GLY A 563 9.458 3.589 8.224 1.00 0.00 H new ATOM 0 HA2 GLY A 563 11.505 4.269 10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 563 11.730 4.163 8.511 1.00 0.00 H new ATOM 564 N GLU A 564 9.995 6.512 10.085 1.00 0.00 N ATOM 565 CA GLU A 564 9.678 7.936 10.075 1.00 0.00 C ATOM 566 C GLU A 564 10.467 8.677 11.150 1.00 0.00 C ATOM 567 O GLU A 564 11.217 9.607 10.854 1.00 0.00 O ATOM 568 CB GLU A 564 8.177 8.146 10.287 1.00 0.00 C ATOM 569 CG GLU A 564 7.422 8.470 9.008 1.00 0.00 C ATOM 570 CD GLU A 564 7.049 9.936 8.905 1.00 0.00 C ATOM 571 OE1 GLU A 564 6.179 10.382 9.683 1.00 0.00 O ATOM 572 OE2 GLU A 564 7.626 10.637 8.048 1.00 0.00 O ATOM 0 H GLU A 564 9.565 5.990 10.848 1.00 0.00 H new ATOM 0 HA GLU A 564 9.960 8.340 9.103 1.00 0.00 H new ATOM 0 HB2 GLU A 564 7.752 7.246 10.732 1.00 0.00 H new ATOM 0 HB3 GLU A 564 8.029 8.956 11.002 1.00 0.00 H new ATOM 0 HG2 GLU A 564 8.034 8.194 8.150 1.00 0.00 H new ATOM 0 HG3 GLU A 564 6.517 7.865 8.962 1.00 0.00 H new ATOM 579 N ARG A 565 10.292 8.259 12.400 1.00 0.00 N ATOM 580 CA ARG A 565 10.988 8.884 13.519 1.00 0.00 C ATOM 581 C ARG A 565 11.656 7.834 14.400 1.00 0.00 C ATOM 582 O ARG A 565 11.128 6.704 14.476 1.00 0.00 O ATOM 583 CB ARG A 565 10.011 9.718 14.351 1.00 0.00 C ATOM 584 CG ARG A 565 10.694 10.689 15.301 1.00 0.00 C ATOM 585 CD ARG A 565 9.915 10.837 16.598 1.00 0.00 C ATOM 586 NE ARG A 565 10.599 11.707 17.553 1.00 0.00 N ATOM 587 CZ ARG A 565 10.024 12.207 18.644 1.00 0.00 C ATOM 588 NH1 ARG A 565 8.756 11.930 18.921 1.00 0.00 N ATOM 589 NH2 ARG A 565 10.718 12.987 19.461 1.00 0.00 N ATOM 590 OXT ARG A 565 12.701 8.149 15.006 1.00 0.00 O ATOM 0 H ARG A 565 9.675 7.491 12.663 1.00 0.00 H new ATOM 0 HA ARG A 565 11.761 9.537 13.115 1.00 0.00 H new ATOM 0 HB2 ARG A 565 9.360 10.278 13.679 1.00 0.00 H new ATOM 0 HB3 ARG A 565 9.373 9.047 14.927 1.00 0.00 H new ATOM 0 HG2 ARG A 565 11.703 10.338 15.519 1.00 0.00 H new ATOM 0 HG3 ARG A 565 10.792 11.662 14.820 1.00 0.00 H new ATOM 0 HD2 ARG A 565 8.926 11.242 16.383 1.00 0.00 H new ATOM 0 HD3 ARG A 565 9.766 9.854 17.045 1.00 0.00 H new ATOM 0 HE ARG A 565 11.574 11.945 17.373 1.00 0.00 H new ATOM 0 HH11 ARG A 565 8.217 11.331 18.296 1.00 0.00 H new ATOM 0 HH12 ARG A 565 8.321 12.316 19.759 1.00 0.00 H new ATOM 0 HH21 ARG A 565 11.693 13.204 19.253 1.00 0.00 H new ATOM 0 HH22 ARG A 565 10.277 13.370 20.297 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.509 5.568 3.977 1.00 0.00 ZN