USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 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 587 HIS HE2 : A 587 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 591 HIS HE2 : A 591 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 SER OG : rot 180:sc= 0 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 581 SER OG : rot 180:sc= 0 USER MOD Single : A 585 GLN :FLIP amide:sc= -3.15! C(o=-8.4!,f=-3.2!) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 592 THR OG1 : rot -15:sc= 1.84 USER MOD Single : A 595 LYS NZ :NH3+ -163:sc= -0.693 (180deg=-1.69) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 565 -6.268 5.841 -9.698 1.00 0.00 N ATOM 2 CA ARG A 565 -6.605 4.399 -9.567 1.00 0.00 C ATOM 3 C ARG A 565 -7.166 4.087 -8.182 1.00 0.00 C ATOM 4 O ARG A 565 -7.012 4.875 -7.248 1.00 0.00 O ATOM 5 CB ARG A 565 -5.339 3.579 -9.820 1.00 0.00 C ATOM 6 CG ARG A 565 -4.994 3.430 -11.292 1.00 0.00 C ATOM 7 CD ARG A 565 -6.016 2.570 -12.019 1.00 0.00 C ATOM 8 NE ARG A 565 -6.993 3.378 -12.745 1.00 0.00 N ATOM 9 CZ ARG A 565 -7.823 2.889 -13.664 1.00 0.00 C ATOM 10 NH1 ARG A 565 -7.797 1.598 -13.972 1.00 0.00 N ATOM 11 NH2 ARG A 565 -8.681 3.693 -14.276 1.00 0.00 N ATOM 0 HA ARG A 565 -7.372 4.143 -10.297 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -4.502 4.051 -9.305 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -5.465 2.588 -9.383 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -4.948 4.414 -11.758 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -4.005 2.984 -11.392 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -5.503 1.908 -12.717 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -6.533 1.935 -11.300 1.00 0.00 H new ATOM 0 HE ARG A 565 -7.042 4.375 -12.536 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -7.139 0.975 -13.504 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -8.435 1.229 -14.677 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -8.705 4.686 -14.043 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -9.317 3.319 -14.980 1.00 0.00 H new ATOM 27 N PRO A 566 -7.831 2.928 -8.031 1.00 0.00 N ATOM 28 CA PRO A 566 -8.419 2.512 -6.758 1.00 0.00 C ATOM 29 C PRO A 566 -7.411 1.822 -5.843 1.00 0.00 C ATOM 30 O PRO A 566 -7.693 0.764 -5.279 1.00 0.00 O ATOM 31 CB PRO A 566 -9.499 1.529 -7.200 1.00 0.00 C ATOM 32 CG PRO A 566 -8.945 0.896 -8.432 1.00 0.00 C ATOM 33 CD PRO A 566 -8.067 1.932 -9.093 1.00 0.00 C ATOM 0 HA PRO A 566 -8.788 3.356 -6.175 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.700 0.786 -6.428 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.440 2.039 -7.404 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.371 0.003 -8.184 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.747 0.584 -9.101 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.133 1.496 -9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.558 2.379 -9.958 1.00 0.00 H new ATOM 41 N PHE A 567 -6.236 2.426 -5.699 1.00 0.00 N ATOM 42 CA PHE A 567 -5.187 1.869 -4.853 1.00 0.00 C ATOM 43 C PHE A 567 -4.654 2.922 -3.887 1.00 0.00 C ATOM 44 O PHE A 567 -3.988 3.871 -4.300 1.00 0.00 O ATOM 45 CB PHE A 567 -4.046 1.327 -5.715 1.00 0.00 C ATOM 46 CG PHE A 567 -4.510 0.468 -6.855 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.224 -0.695 -6.617 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.232 0.824 -8.165 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.653 -1.488 -7.665 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.658 0.036 -9.217 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.370 -1.122 -8.967 1.00 0.00 C ATOM 0 H PHE A 567 -5.986 3.302 -6.158 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.615 1.052 -4.272 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.472 2.164 -6.112 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.370 0.748 -5.086 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.448 -0.985 -5.601 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.676 1.728 -8.366 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.209 -2.393 -7.466 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.435 0.325 -10.234 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.704 -1.739 -9.788 1.00 0.00 H new ATOM 61 N MET A 568 -4.952 2.755 -2.603 1.00 0.00 N ATOM 62 CA MET A 568 -4.499 3.702 -1.590 1.00 0.00 C ATOM 63 C MET A 568 -4.228 3.008 -0.258 1.00 0.00 C ATOM 64 O MET A 568 -5.145 2.781 0.531 1.00 0.00 O ATOM 65 CB MET A 568 -5.540 4.806 -1.398 1.00 0.00 C ATOM 66 CG MET A 568 -6.964 4.287 -1.290 1.00 0.00 C ATOM 67 SD MET A 568 -8.164 5.601 -0.999 1.00 0.00 S ATOM 68 CE MET A 568 -9.673 4.808 -1.549 1.00 0.00 C ATOM 0 H MET A 568 -5.503 1.977 -2.240 1.00 0.00 H new ATOM 0 HA MET A 568 -3.564 4.141 -1.939 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.298 5.369 -0.497 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.478 5.502 -2.235 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.225 3.759 -2.208 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.021 3.562 -0.478 1.00 0.00 H new ATOM 0 HE1 MET A 568 -10.510 5.497 -1.431 1.00 0.00 H new ATOM 0 HE2 MET A 568 -9.576 4.530 -2.599 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.852 3.914 -0.952 1.00 0.00 H new ATOM 78 N CYS A 569 -2.962 2.684 -0.006 1.00 0.00 N ATOM 79 CA CYS A 569 -2.577 2.031 1.238 1.00 0.00 C ATOM 80 C CYS A 569 -2.671 3.015 2.398 1.00 0.00 C ATOM 81 O CYS A 569 -1.669 3.593 2.819 1.00 0.00 O ATOM 82 CB CYS A 569 -1.155 1.470 1.135 1.00 0.00 C ATOM 83 SG CYS A 569 -0.462 0.888 2.703 1.00 0.00 S ATOM 0 H CYS A 569 -2.189 2.863 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.262 1.203 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.154 0.644 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.502 2.242 0.728 1.00 0.00 H new ATOM 88 N THR A 570 -3.882 3.207 2.903 1.00 0.00 N ATOM 89 CA THR A 570 -4.110 4.129 4.006 1.00 0.00 C ATOM 90 C THR A 570 -3.590 3.566 5.325 1.00 0.00 C ATOM 91 O THR A 570 -3.303 4.323 6.253 1.00 0.00 O ATOM 92 CB THR A 570 -5.601 4.446 4.130 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.352 3.260 4.317 1.00 0.00 O ATOM 94 CG2 THR A 570 -6.164 5.161 2.920 1.00 0.00 C ATOM 0 H THR A 570 -4.722 2.736 2.566 1.00 0.00 H new ATOM 0 HA THR A 570 -3.560 5.045 3.790 1.00 0.00 H new ATOM 0 HB THR A 570 -5.685 5.106 4.993 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.303 3.484 4.396 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.225 5.356 3.074 1.00 0.00 H new ATOM 0 HG22 THR A 570 -5.639 6.105 2.778 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.034 4.537 2.036 1.00 0.00 H new ATOM 102 N TRP A 571 -3.467 2.238 5.407 1.00 0.00 N ATOM 103 CA TRP A 571 -2.981 1.583 6.625 1.00 0.00 C ATOM 104 C TRP A 571 -3.568 2.232 7.882 1.00 0.00 C ATOM 105 O TRP A 571 -4.556 2.963 7.811 1.00 0.00 O ATOM 106 CB TRP A 571 -1.453 1.630 6.670 1.00 0.00 C ATOM 107 CG TRP A 571 -0.827 0.283 6.519 1.00 0.00 C ATOM 108 CD1 TRP A 571 0.232 -0.222 7.216 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.231 -0.733 5.604 1.00 0.00 C ATOM 110 NE1 TRP A 571 0.511 -1.497 6.784 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.375 -1.831 5.794 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.238 -0.818 4.641 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.498 -3.001 5.052 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.357 -1.976 3.906 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.493 -3.053 4.114 1.00 0.00 C ATOM 0 H TRP A 571 -3.696 1.597 4.647 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.309 0.544 6.603 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.091 2.285 5.877 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.135 2.069 7.616 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.771 0.302 7.992 1.00 0.00 H new ATOM 0 HE1 TRP A 571 1.255 -2.096 7.142 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -2.912 0.010 4.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.167 -3.837 5.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.131 -2.053 3.157 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.613 -3.948 3.521 1.00 0.00 H new ATOM 126 N SER A 572 -2.952 1.966 9.030 1.00 0.00 N ATOM 127 CA SER A 572 -3.413 2.535 10.290 1.00 0.00 C ATOM 128 C SER A 572 -3.101 4.029 10.354 1.00 0.00 C ATOM 129 O SER A 572 -3.759 4.780 11.073 1.00 0.00 O ATOM 130 CB SER A 572 -2.759 1.814 11.471 1.00 0.00 C ATOM 131 OG SER A 572 -3.546 0.715 11.897 1.00 0.00 O ATOM 0 H SER A 572 -2.135 1.362 9.113 1.00 0.00 H new ATOM 0 HA SER A 572 -4.493 2.402 10.348 1.00 0.00 H new ATOM 0 HB2 SER A 572 -1.767 1.465 11.184 1.00 0.00 H new ATOM 0 HB3 SER A 572 -2.625 2.511 12.298 1.00 0.00 H new ATOM 0 HG SER A 572 -3.106 0.270 12.651 1.00 0.00 H new ATOM 137 N TYR A 573 -2.092 4.453 9.594 1.00 0.00 N ATOM 138 CA TYR A 573 -1.693 5.857 9.563 1.00 0.00 C ATOM 139 C TYR A 573 -0.645 6.102 8.478 1.00 0.00 C ATOM 140 O TYR A 573 0.295 6.873 8.670 1.00 0.00 O ATOM 141 CB TYR A 573 -1.150 6.282 10.931 1.00 0.00 C ATOM 142 CG TYR A 573 -2.071 7.215 11.685 1.00 0.00 C ATOM 143 CD1 TYR A 573 -2.431 8.447 11.152 1.00 0.00 C ATOM 144 CD2 TYR A 573 -2.580 6.865 12.929 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.272 9.303 11.838 1.00 0.00 C ATOM 146 CE2 TYR A 573 -3.422 7.715 13.621 1.00 0.00 C ATOM 147 CZ TYR A 573 -3.765 8.932 13.072 1.00 0.00 C ATOM 148 OH TYR A 573 -4.602 9.781 13.758 1.00 0.00 O ATOM 0 H TYR A 573 -1.537 3.844 8.993 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.572 6.458 9.329 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -0.974 5.392 11.535 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.185 6.770 10.794 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -2.047 8.740 10.186 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -2.313 5.913 13.363 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -3.542 10.257 11.410 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -3.809 7.427 14.587 1.00 0.00 H new ATOM 0 HH TYR A 573 -4.860 9.369 14.609 1.00 0.00 H new ATOM 158 N CYS A 574 -0.814 5.439 7.337 1.00 0.00 N ATOM 159 CA CYS A 574 0.115 5.584 6.220 1.00 0.00 C ATOM 160 C CYS A 574 -0.181 6.853 5.427 1.00 0.00 C ATOM 161 O CYS A 574 0.717 7.649 5.152 1.00 0.00 O ATOM 162 CB CYS A 574 0.034 4.356 5.306 1.00 0.00 C ATOM 163 SG CYS A 574 0.970 4.494 3.762 1.00 0.00 S ATOM 0 H CYS A 574 -1.586 4.796 7.162 1.00 0.00 H new ATOM 0 HA CYS A 574 1.125 5.662 6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 574 0.394 3.487 5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.012 4.169 5.064 1.00 0.00 H new ATOM 168 N GLY A 575 -1.446 7.036 5.058 1.00 0.00 N ATOM 169 CA GLY A 575 -1.833 8.210 4.297 1.00 0.00 C ATOM 170 C GLY A 575 -1.042 8.348 3.011 1.00 0.00 C ATOM 171 O GLY A 575 -0.129 9.169 2.920 1.00 0.00 O ATOM 0 H GLY A 575 -2.208 6.393 5.272 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -2.896 8.154 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -1.687 9.101 4.908 1.00 0.00 H new ATOM 175 N LYS A 576 -1.391 7.540 2.015 1.00 0.00 N ATOM 176 CA LYS A 576 -0.708 7.571 0.731 1.00 0.00 C ATOM 177 C LYS A 576 -1.516 6.836 -0.333 1.00 0.00 C ATOM 178 O LYS A 576 -2.209 5.862 -0.037 1.00 0.00 O ATOM 179 CB LYS A 576 0.683 6.946 0.856 1.00 0.00 C ATOM 180 CG LYS A 576 1.750 7.663 0.045 1.00 0.00 C ATOM 181 CD LYS A 576 3.141 7.147 0.378 1.00 0.00 C ATOM 182 CE LYS A 576 4.175 7.653 -0.615 1.00 0.00 C ATOM 183 NZ LYS A 576 4.403 6.685 -1.723 1.00 0.00 N ATOM 0 H LYS A 576 -2.145 6.855 2.075 1.00 0.00 H new ATOM 0 HA LYS A 576 -0.605 8.613 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 576 0.977 6.943 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 576 0.634 5.905 0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 576 1.554 7.526 -1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 576 1.701 8.734 0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.416 7.463 1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.136 6.057 0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 576 3.845 8.606 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.116 7.839 -0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.115 7.068 -2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 4.742 5.783 -1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 3.512 6.527 -2.235 1.00 0.00 H new ATOM 197 N ARG A 577 -1.422 7.309 -1.571 1.00 0.00 N ATOM 198 CA ARG A 577 -2.145 6.696 -2.679 1.00 0.00 C ATOM 199 C ARG A 577 -1.190 5.961 -3.612 1.00 0.00 C ATOM 200 O ARG A 577 0.022 6.173 -3.571 1.00 0.00 O ATOM 201 CB ARG A 577 -2.924 7.757 -3.457 1.00 0.00 C ATOM 202 CG ARG A 577 -4.345 7.953 -2.955 1.00 0.00 C ATOM 203 CD ARG A 577 -4.878 9.334 -3.306 1.00 0.00 C ATOM 204 NE ARG A 577 -6.176 9.266 -3.971 1.00 0.00 N ATOM 205 CZ ARG A 577 -6.812 10.325 -4.468 1.00 0.00 C ATOM 206 NH1 ARG A 577 -6.273 11.534 -4.377 1.00 0.00 N ATOM 207 NH2 ARG A 577 -7.990 10.174 -5.057 1.00 0.00 N ATOM 0 H ARG A 577 -0.853 8.114 -1.832 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.847 5.972 -2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -2.391 8.706 -3.396 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.954 7.476 -4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.993 7.191 -3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -4.372 7.816 -1.874 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.967 9.930 -2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.165 9.844 -3.954 1.00 0.00 H new ATOM 0 HE ARG A 577 -6.622 8.353 -4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.367 11.656 -3.925 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -6.765 12.342 -4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -8.409 9.247 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -8.477 10.985 -5.438 1.00 0.00 H new ATOM 221 N PHE A 578 -1.744 5.092 -4.451 1.00 0.00 N ATOM 222 CA PHE A 578 -0.943 4.321 -5.393 1.00 0.00 C ATOM 223 C PHE A 578 -1.667 4.166 -6.725 1.00 0.00 C ATOM 224 O PHE A 578 -2.875 4.387 -6.817 1.00 0.00 O ATOM 225 CB PHE A 578 -0.622 2.944 -4.810 1.00 0.00 C ATOM 226 CG PHE A 578 0.264 3.000 -3.599 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.239 3.406 -2.374 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.600 2.648 -3.687 1.00 0.00 C ATOM 229 CE1 PHE A 578 0.575 3.460 -1.259 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.420 2.700 -2.576 1.00 0.00 C ATOM 231 CZ PHE A 578 1.906 3.106 -1.360 1.00 0.00 C ATOM 0 H PHE A 578 -2.746 4.904 -4.497 1.00 0.00 H new ATOM 0 HA PHE A 578 -0.013 4.861 -5.568 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.554 2.443 -4.546 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.140 2.337 -5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.279 3.684 -2.289 1.00 0.00 H new ATOM 0 HD2 PHE A 578 2.006 2.329 -4.635 1.00 0.00 H new ATOM 0 HE1 PHE A 578 0.171 3.779 -0.310 1.00 0.00 H new ATOM 0 HE2 PHE A 578 3.461 2.424 -2.658 1.00 0.00 H new ATOM 0 HZ PHE A 578 2.544 3.147 -0.490 1.00 0.00 H new ATOM 241 N THR A 579 -0.921 3.786 -7.757 1.00 0.00 N ATOM 242 CA THR A 579 -1.492 3.602 -9.086 1.00 0.00 C ATOM 243 C THR A 579 -1.479 2.131 -9.499 1.00 0.00 C ATOM 244 O THR A 579 -2.068 1.763 -10.515 1.00 0.00 O ATOM 245 CB THR A 579 -0.724 4.437 -10.112 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.647 5.790 -9.700 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.346 4.411 -11.491 1.00 0.00 C ATOM 0 H THR A 579 0.080 3.600 -7.699 1.00 0.00 H new ATOM 0 HA THR A 579 -2.529 3.936 -9.052 1.00 0.00 H new ATOM 0 HB THR A 579 0.266 3.985 -10.170 1.00 0.00 H new ATOM 0 HG1 THR A 579 -0.151 6.308 -10.368 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.752 5.023 -12.170 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.374 3.385 -11.858 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.361 4.806 -11.440 1.00 0.00 H new ATOM 255 N ARG A 580 -0.807 1.291 -8.714 1.00 0.00 N ATOM 256 CA ARG A 580 -0.730 -0.132 -9.018 1.00 0.00 C ATOM 257 C ARG A 580 -1.066 -0.972 -7.791 1.00 0.00 C ATOM 258 O ARG A 580 -0.619 -0.680 -6.682 1.00 0.00 O ATOM 259 CB ARG A 580 0.666 -0.489 -9.530 1.00 0.00 C ATOM 260 CG ARG A 580 1.071 0.281 -10.777 1.00 0.00 C ATOM 261 CD ARG A 580 0.226 -0.116 -11.977 1.00 0.00 C ATOM 262 NE ARG A 580 0.309 0.866 -13.055 1.00 0.00 N ATOM 263 CZ ARG A 580 1.317 0.932 -13.923 1.00 0.00 C ATOM 264 NH1 ARG A 580 2.329 0.077 -13.842 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.312 1.855 -14.875 1.00 0.00 N ATOM 0 H ARG A 580 -0.311 1.571 -7.868 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.462 -0.352 -9.795 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.394 -0.296 -8.742 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.703 -1.557 -9.744 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.966 1.351 -10.595 1.00 0.00 H new ATOM 0 HG3 ARG A 580 2.123 0.096 -10.994 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.555 -1.088 -12.346 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.813 -0.227 -11.667 1.00 0.00 H new ATOM 0 HE ARG A 580 -0.450 1.541 -13.149 1.00 0.00 H new ATOM 0 HH11 ARG A 580 2.338 -0.636 -13.112 1.00 0.00 H new ATOM 0 HH12 ARG A 580 3.098 0.132 -14.510 1.00 0.00 H new ATOM 0 HH21 ARG A 580 0.536 2.514 -14.942 1.00 0.00 H new ATOM 0 HH22 ARG A 580 2.084 1.906 -15.540 1.00 0.00 H new ATOM 279 N SER A 581 -1.856 -2.020 -8.001 1.00 0.00 N ATOM 280 CA SER A 581 -2.255 -2.910 -6.918 1.00 0.00 C ATOM 281 C SER A 581 -1.061 -3.701 -6.389 1.00 0.00 C ATOM 282 O SER A 581 -1.080 -4.186 -5.259 1.00 0.00 O ATOM 283 CB SER A 581 -3.345 -3.870 -7.396 1.00 0.00 C ATOM 284 OG SER A 581 -2.788 -4.968 -8.097 1.00 0.00 O ATOM 0 H SER A 581 -2.233 -2.274 -8.914 1.00 0.00 H new ATOM 0 HA SER A 581 -2.648 -2.297 -6.106 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.915 -4.232 -6.541 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.044 -3.339 -8.042 1.00 0.00 H new ATOM 0 HG SER A 581 -3.506 -5.567 -8.390 1.00 0.00 H new ATOM 290 N ASP A 582 -0.029 -3.835 -7.217 1.00 0.00 N ATOM 291 CA ASP A 582 1.171 -4.574 -6.839 1.00 0.00 C ATOM 292 C ASP A 582 2.035 -3.772 -5.869 1.00 0.00 C ATOM 293 O ASP A 582 2.693 -4.338 -4.996 1.00 0.00 O ATOM 294 CB ASP A 582 1.987 -4.924 -8.081 1.00 0.00 C ATOM 295 CG ASP A 582 1.384 -6.074 -8.863 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.329 -5.872 -9.500 1.00 0.00 O ATOM 297 OD2 ASP A 582 1.967 -7.179 -8.838 1.00 0.00 O ATOM 0 H ASP A 582 -0.000 -3.440 -8.157 1.00 0.00 H new ATOM 0 HA ASP A 582 0.854 -5.490 -6.340 1.00 0.00 H new ATOM 0 HB2 ASP A 582 2.057 -4.047 -8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 582 3.003 -5.184 -7.784 1.00 0.00 H new ATOM 302 N GLU A 583 2.033 -2.453 -6.032 1.00 0.00 N ATOM 303 CA GLU A 583 2.823 -1.574 -5.176 1.00 0.00 C ATOM 304 C GLU A 583 2.500 -1.797 -3.718 1.00 0.00 C ATOM 305 O GLU A 583 3.382 -2.073 -2.913 1.00 0.00 O ATOM 306 CB GLU A 583 2.563 -0.112 -5.528 1.00 0.00 C ATOM 307 CG GLU A 583 3.783 0.779 -5.354 1.00 0.00 C ATOM 308 CD GLU A 583 3.793 1.949 -6.319 1.00 0.00 C ATOM 309 OE1 GLU A 583 2.710 2.311 -6.825 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.884 2.503 -6.568 1.00 0.00 O ATOM 0 H GLU A 583 1.493 -1.969 -6.749 1.00 0.00 H new ATOM 0 HA GLU A 583 3.874 -1.810 -5.344 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.222 -0.050 -6.561 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.754 0.266 -4.902 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.810 1.156 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.686 0.185 -5.499 1.00 0.00 H new ATOM 317 N LEU A 584 1.233 -1.674 -3.381 1.00 0.00 N ATOM 318 CA LEU A 584 0.807 -1.858 -2.006 1.00 0.00 C ATOM 319 C LEU A 584 1.244 -3.213 -1.471 1.00 0.00 C ATOM 320 O LEU A 584 1.554 -3.342 -0.293 1.00 0.00 O ATOM 321 CB LEU A 584 -0.709 -1.683 -1.864 1.00 0.00 C ATOM 322 CG LEU A 584 -1.530 -1.939 -3.131 1.00 0.00 C ATOM 323 CD1 LEU A 584 -2.835 -2.645 -2.793 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.802 -0.631 -3.857 1.00 0.00 C ATOM 0 H LEU A 584 0.483 -1.449 -4.034 1.00 0.00 H new ATOM 0 HA LEU A 584 1.292 -1.086 -1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.062 -2.356 -1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -0.908 -0.667 -1.523 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.954 -2.588 -3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.403 -2.817 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -2.619 -3.600 -2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.420 -2.024 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -2.386 -0.828 -4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.358 0.040 -3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.856 -0.165 -4.134 1.00 0.00 H new ATOM 336 N GLN A 585 1.286 -4.222 -2.333 1.00 0.00 N ATOM 337 CA GLN A 585 1.707 -5.546 -1.900 1.00 0.00 C ATOM 338 C GLN A 585 3.141 -5.497 -1.393 1.00 0.00 C ATOM 339 O GLN A 585 3.422 -5.868 -0.254 1.00 0.00 O ATOM 340 CB GLN A 585 1.595 -6.558 -3.044 1.00 0.00 C ATOM 341 CG GLN A 585 0.332 -6.410 -3.876 1.00 0.00 C ATOM 342 CD GLN A 585 -0.922 -6.315 -3.029 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.379 -5.092 -2.789 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -1.472 -7.327 -2.597 1.00 0.00 N flip ATOM 0 H GLN A 585 1.038 -4.150 -3.320 1.00 0.00 H new ATOM 0 HA GLN A 585 1.049 -5.865 -1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 585 2.462 -6.452 -3.696 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.629 -7.565 -2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 585 0.414 -5.518 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 585 0.245 -7.261 -4.551 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.085 -8.247 -2.807 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.315 -7.246 -2.029 1.00 0.00 H new ATOM 353 N ARG A 586 4.047 -5.036 -2.246 1.00 0.00 N ATOM 354 CA ARG A 586 5.450 -4.935 -1.881 1.00 0.00 C ATOM 355 C ARG A 586 5.714 -3.785 -0.913 1.00 0.00 C ATOM 356 O ARG A 586 6.507 -3.921 0.018 1.00 0.00 O ATOM 357 CB ARG A 586 6.324 -4.793 -3.120 1.00 0.00 C ATOM 358 CG ARG A 586 6.201 -3.451 -3.825 1.00 0.00 C ATOM 359 CD ARG A 586 7.365 -2.534 -3.484 1.00 0.00 C ATOM 360 NE ARG A 586 8.639 -3.070 -3.958 1.00 0.00 N ATOM 361 CZ ARG A 586 9.825 -2.684 -3.493 1.00 0.00 C ATOM 362 NH1 ARG A 586 9.906 -1.758 -2.546 1.00 0.00 N ATOM 363 NH2 ARG A 586 10.935 -3.225 -3.978 1.00 0.00 N ATOM 0 H ARG A 586 3.833 -4.727 -3.194 1.00 0.00 H new ATOM 0 HA ARG A 586 5.710 -5.861 -1.368 1.00 0.00 H new ATOM 0 HB2 ARG A 586 7.365 -4.946 -2.835 1.00 0.00 H new ATOM 0 HB3 ARG A 586 6.067 -5.584 -3.824 1.00 0.00 H new ATOM 0 HG2 ARG A 586 6.163 -3.607 -4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.264 -2.973 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.196 -1.553 -3.928 1.00 0.00 H new ATOM 0 HD3 ARG A 586 7.410 -2.391 -2.404 1.00 0.00 H new ATOM 0 HE ARG A 586 8.618 -3.782 -4.688 1.00 0.00 H new ATOM 0 HH11 ARG A 586 9.056 -1.337 -2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 586 10.818 -1.467 -2.194 1.00 0.00 H new ATOM 0 HH21 ARG A 586 10.879 -3.936 -4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 586 11.844 -2.930 -3.622 1.00 0.00 H new ATOM 377 N HIS A 587 5.058 -2.647 -1.135 1.00 0.00 N ATOM 378 CA HIS A 587 5.252 -1.492 -0.269 1.00 0.00 C ATOM 379 C HIS A 587 4.755 -1.815 1.134 1.00 0.00 C ATOM 380 O HIS A 587 5.445 -1.553 2.119 1.00 0.00 O ATOM 381 CB HIS A 587 4.561 -0.249 -0.851 1.00 0.00 C ATOM 382 CG HIS A 587 3.797 0.561 0.147 1.00 0.00 C ATOM 383 ND1 HIS A 587 4.307 1.654 0.812 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.527 0.413 0.584 1.00 0.00 C ATOM 385 CE1 HIS A 587 3.347 2.127 1.618 1.00 0.00 C ATOM 386 NE2 HIS A 587 2.244 1.409 1.517 1.00 0.00 N ATOM 0 H HIS A 587 4.396 -2.503 -1.898 1.00 0.00 H new ATOM 0 HA HIS A 587 6.316 -1.263 -0.208 1.00 0.00 H new ATOM 0 HB2 HIS A 587 5.315 0.387 -1.315 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.880 -0.564 -1.642 1.00 0.00 H new ATOM 0 HD1 HIS A 587 5.247 2.035 0.709 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.840 -0.355 0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.461 2.984 2.266 1.00 0.00 H new ATOM 394 N LYS A 588 3.573 -2.422 1.224 1.00 0.00 N ATOM 395 CA LYS A 588 3.035 -2.810 2.519 1.00 0.00 C ATOM 396 C LYS A 588 3.986 -3.813 3.163 1.00 0.00 C ATOM 397 O LYS A 588 4.125 -3.877 4.384 1.00 0.00 O ATOM 398 CB LYS A 588 1.634 -3.418 2.383 1.00 0.00 C ATOM 399 CG LYS A 588 1.615 -4.866 1.910 1.00 0.00 C ATOM 400 CD LYS A 588 1.200 -5.815 3.024 1.00 0.00 C ATOM 401 CE LYS A 588 0.838 -7.190 2.483 1.00 0.00 C ATOM 402 NZ LYS A 588 -0.526 -7.613 2.905 1.00 0.00 N ATOM 0 H LYS A 588 2.980 -2.652 0.427 1.00 0.00 H new ATOM 0 HA LYS A 588 2.945 -1.923 3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 588 1.131 -3.358 3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 588 1.056 -2.813 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 588 0.926 -4.966 1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 588 2.604 -5.143 1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 588 2.013 -5.909 3.744 1.00 0.00 H new ATOM 0 HD3 LYS A 588 0.347 -5.398 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 588 0.893 -7.178 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 588 1.568 -7.921 2.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -0.733 -8.555 2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -0.572 -7.650 3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -1.226 -6.930 2.551 1.00 0.00 H new ATOM 416 N ARG A 589 4.644 -4.589 2.302 1.00 0.00 N ATOM 417 CA ARG A 589 5.602 -5.601 2.728 1.00 0.00 C ATOM 418 C ARG A 589 6.632 -5.010 3.686 1.00 0.00 C ATOM 419 O ARG A 589 7.147 -5.702 4.565 1.00 0.00 O ATOM 420 CB ARG A 589 6.307 -6.202 1.510 1.00 0.00 C ATOM 421 CG ARG A 589 6.389 -7.719 1.543 1.00 0.00 C ATOM 422 CD ARG A 589 5.153 -8.357 0.929 1.00 0.00 C ATOM 423 NE ARG A 589 5.447 -8.995 -0.352 1.00 0.00 N ATOM 424 CZ ARG A 589 4.548 -9.658 -1.075 1.00 0.00 C ATOM 425 NH1 ARG A 589 3.296 -9.771 -0.649 1.00 0.00 N ATOM 426 NH2 ARG A 589 4.900 -10.210 -2.228 1.00 0.00 N ATOM 0 H ARG A 589 4.526 -4.531 1.291 1.00 0.00 H new ATOM 0 HA ARG A 589 5.057 -6.386 3.252 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.780 -5.894 0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 589 7.315 -5.793 1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 589 7.276 -8.048 1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.500 -8.056 2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.747 -9.097 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 589 4.385 -7.597 0.788 1.00 0.00 H new ATOM 0 HE ARG A 589 6.398 -8.928 -0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 589 3.019 -9.348 0.237 1.00 0.00 H new ATOM 0 HH12 ARG A 589 2.611 -10.280 -1.208 1.00 0.00 H new ATOM 0 HH21 ARG A 589 5.860 -10.127 -2.561 1.00 0.00 H new ATOM 0 HH22 ARG A 589 4.210 -10.718 -2.782 1.00 0.00 H new ATOM 440 N THR A 590 6.928 -3.727 3.507 1.00 0.00 N ATOM 441 CA THR A 590 7.898 -3.039 4.350 1.00 0.00 C ATOM 442 C THR A 590 7.214 -1.981 5.211 1.00 0.00 C ATOM 443 O THR A 590 7.811 -0.958 5.547 1.00 0.00 O ATOM 444 CB THR A 590 8.984 -2.391 3.486 1.00 0.00 C ATOM 445 OG1 THR A 590 8.575 -2.324 2.132 1.00 0.00 O ATOM 446 CG2 THR A 590 10.303 -3.131 3.530 1.00 0.00 C ATOM 0 H THR A 590 6.509 -3.142 2.784 1.00 0.00 H new ATOM 0 HA THR A 590 8.359 -3.774 5.009 1.00 0.00 H new ATOM 0 HB THR A 590 9.129 -1.395 3.904 1.00 0.00 H new ATOM 0 HG1 THR A 590 9.282 -1.906 1.597 1.00 0.00 H new ATOM 0 HG21 THR A 590 11.028 -2.620 2.897 1.00 0.00 H new ATOM 0 HG22 THR A 590 10.671 -3.157 4.556 1.00 0.00 H new ATOM 0 HG23 THR A 590 10.161 -4.150 3.169 1.00 0.00 H new ATOM 454 N HIS A 591 5.959 -2.234 5.565 1.00 0.00 N ATOM 455 CA HIS A 591 5.194 -1.303 6.385 1.00 0.00 C ATOM 456 C HIS A 591 5.185 -1.741 7.848 1.00 0.00 C ATOM 457 O HIS A 591 5.045 -0.916 8.750 1.00 0.00 O ATOM 458 CB HIS A 591 3.762 -1.188 5.859 1.00 0.00 C ATOM 459 CG HIS A 591 3.344 0.220 5.573 1.00 0.00 C ATOM 460 ND1 HIS A 591 3.553 1.273 6.435 1.00 0.00 N ATOM 461 CD2 HIS A 591 2.719 0.742 4.488 1.00 0.00 C ATOM 462 CE1 HIS A 591 3.059 2.378 5.861 1.00 0.00 C ATOM 463 NE2 HIS A 591 2.542 2.109 4.677 1.00 0.00 N ATOM 0 H HIS A 591 5.450 -3.076 5.297 1.00 0.00 H new ATOM 0 HA HIS A 591 5.673 -0.326 6.326 1.00 0.00 H new ATOM 0 HB2 HIS A 591 3.669 -1.779 4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 591 3.079 -1.620 6.590 1.00 0.00 H new ATOM 0 HD1 HIS A 591 4.004 1.221 7.348 1.00 0.00 H new ATOM 0 HD2 HIS A 591 2.408 0.185 3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 591 3.081 3.361 6.309 1.00 0.00 H new ATOM 471 N THR A 592 5.336 -3.043 8.074 1.00 0.00 N ATOM 472 CA THR A 592 5.347 -3.590 9.427 1.00 0.00 C ATOM 473 C THR A 592 4.050 -3.262 10.160 1.00 0.00 C ATOM 474 O THR A 592 3.812 -2.115 10.540 1.00 0.00 O ATOM 475 CB THR A 592 6.544 -3.048 10.216 1.00 0.00 C ATOM 476 OG1 THR A 592 6.263 -1.761 10.737 1.00 0.00 O ATOM 477 CG2 THR A 592 7.810 -2.943 9.392 1.00 0.00 C ATOM 0 H THR A 592 5.452 -3.739 7.337 1.00 0.00 H new ATOM 0 HA THR A 592 5.435 -4.674 9.349 1.00 0.00 H new ATOM 0 HB THR A 592 6.710 -3.770 11.016 1.00 0.00 H new ATOM 0 HG1 THR A 592 5.468 -1.396 10.296 1.00 0.00 H new ATOM 0 HG21 THR A 592 8.617 -2.553 10.013 1.00 0.00 H new ATOM 0 HG22 THR A 592 8.084 -3.930 9.019 1.00 0.00 H new ATOM 0 HG23 THR A 592 7.642 -2.271 8.551 1.00 0.00 H new ATOM 485 N GLY A 593 3.214 -4.276 10.354 1.00 0.00 N ATOM 486 CA GLY A 593 1.951 -4.075 11.040 1.00 0.00 C ATOM 487 C GLY A 593 0.881 -5.046 10.580 1.00 0.00 C ATOM 488 O GLY A 593 0.106 -5.555 11.390 1.00 0.00 O ATOM 0 H GLY A 593 3.388 -5.233 10.049 1.00 0.00 H new ATOM 0 HA2 GLY A 593 2.102 -4.187 12.114 1.00 0.00 H new ATOM 0 HA3 GLY A 593 1.608 -3.054 10.872 1.00 0.00 H new ATOM 492 N GLU A 594 0.839 -5.302 9.277 1.00 0.00 N ATOM 493 CA GLU A 594 -0.143 -6.219 8.710 1.00 0.00 C ATOM 494 C GLU A 594 0.364 -7.657 8.761 1.00 0.00 C ATOM 495 O GLU A 594 -0.419 -8.598 8.891 1.00 0.00 O ATOM 496 CB GLU A 594 -0.461 -5.827 7.265 1.00 0.00 C ATOM 497 CG GLU A 594 -1.945 -5.869 6.936 1.00 0.00 C ATOM 498 CD GLU A 594 -2.677 -4.621 7.389 1.00 0.00 C ATOM 499 OE1 GLU A 594 -2.962 -4.507 8.600 1.00 0.00 O ATOM 500 OE2 GLU A 594 -2.967 -3.758 6.533 1.00 0.00 O ATOM 0 H GLU A 594 1.473 -4.888 8.594 1.00 0.00 H new ATOM 0 HA GLU A 594 -1.054 -6.153 9.305 1.00 0.00 H new ATOM 0 HB2 GLU A 594 -0.084 -4.821 7.079 1.00 0.00 H new ATOM 0 HB3 GLU A 594 0.072 -6.497 6.590 1.00 0.00 H new ATOM 0 HG2 GLU A 594 -2.072 -5.990 5.860 1.00 0.00 H new ATOM 0 HG3 GLU A 594 -2.394 -6.742 7.410 1.00 0.00 H new ATOM 507 N LYS A 595 1.679 -7.818 8.658 1.00 0.00 N ATOM 508 CA LYS A 595 2.293 -9.140 8.693 1.00 0.00 C ATOM 509 C LYS A 595 2.658 -9.533 10.121 1.00 0.00 C ATOM 510 O LYS A 595 2.092 -8.937 11.061 1.00 0.00 O ATOM 511 CB LYS A 595 3.540 -9.168 7.806 1.00 0.00 C ATOM 512 CG LYS A 595 3.665 -10.432 6.972 1.00 0.00 C ATOM 513 CD LYS A 595 2.693 -10.426 5.803 1.00 0.00 C ATOM 514 CE LYS A 595 3.345 -9.890 4.539 1.00 0.00 C ATOM 515 NZ LYS A 595 3.325 -8.402 4.492 1.00 0.00 N ATOM 516 OXT LYS A 595 3.508 -10.434 10.286 1.00 0.00 O ATOM 0 H LYS A 595 2.340 -7.049 8.550 1.00 0.00 H new ATOM 0 HA LYS A 595 1.569 -9.861 8.313 1.00 0.00 H new ATOM 0 HB2 LYS A 595 3.522 -8.304 7.141 1.00 0.00 H new ATOM 0 HB3 LYS A 595 4.425 -9.068 8.434 1.00 0.00 H new ATOM 0 HG2 LYS A 595 4.685 -10.523 6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 595 3.476 -11.303 7.599 1.00 0.00 H new ATOM 0 HD2 LYS A 595 2.330 -11.438 5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 595 1.825 -9.815 6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 595 4.376 -10.241 4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 595 2.827 -10.288 3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 3.505 -8.083 3.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 2.394 -8.057 4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 4.061 -8.025 5.122 1.00 0.00 H new TER 530 LYS A 595 HETATM 531 ZN ZN A 100 1.335 2.305 3.080 1.00 0.00 ZN