USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=11 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 Set 1.1: A 568 MET CE :methyl 161:sc= -0.531 (180deg=-0.346) USER MOD Set 1.2: A 570 THR OG1 : rot 180:sc= 0.0047 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+ -157:sc= 0.344 (180deg=-0.204) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 581 SER OG : rot -57:sc= -0.407 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.33 F(o=-3.3!,f=-2.3) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0 USER MOD Single : A 592 THR OG1 : rot -117:sc= 0.17 USER MOD Single : A 595 LYS NZ :NH3+ -157:sc=-0.00433 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 565 -5.779 2.452 -12.204 1.00 0.00 N ATOM 2 CA ARG A 565 -5.706 1.673 -10.937 1.00 0.00 C ATOM 3 C ARG A 565 -5.351 2.572 -9.752 1.00 0.00 C ATOM 4 O ARG A 565 -4.338 2.362 -9.084 1.00 0.00 O ATOM 5 CB ARG A 565 -4.655 0.572 -11.099 1.00 0.00 C ATOM 6 CG ARG A 565 -4.740 -0.513 -10.038 1.00 0.00 C ATOM 7 CD ARG A 565 -4.492 -1.891 -10.631 1.00 0.00 C ATOM 8 NE ARG A 565 -5.702 -2.462 -11.217 1.00 0.00 N ATOM 9 CZ ARG A 565 -5.708 -3.530 -12.011 1.00 0.00 C ATOM 10 NH1 ARG A 565 -4.572 -4.145 -12.317 1.00 0.00 N ATOM 11 NH2 ARG A 565 -6.853 -3.985 -12.502 1.00 0.00 N ATOM 0 HA ARG A 565 -6.682 1.233 -10.733 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -4.768 0.116 -12.083 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -3.663 1.022 -11.068 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -4.008 -0.316 -9.254 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -5.724 -0.489 -9.569 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -3.717 -1.823 -11.395 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -4.116 -2.557 -9.854 1.00 0.00 H new ATOM 0 HE ARG A 565 -6.595 -2.016 -11.005 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -3.688 -3.799 -11.943 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -4.583 -4.963 -12.926 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -7.729 -3.516 -12.271 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -6.858 -4.804 -13.111 1.00 0.00 H new ATOM 27 N PRO A 566 -6.182 3.592 -9.477 1.00 0.00 N ATOM 28 CA PRO A 566 -5.949 4.525 -8.370 1.00 0.00 C ATOM 29 C PRO A 566 -6.166 3.880 -7.004 1.00 0.00 C ATOM 30 O PRO A 566 -7.287 3.845 -6.495 1.00 0.00 O ATOM 31 CB PRO A 566 -6.983 5.626 -8.610 1.00 0.00 C ATOM 32 CG PRO A 566 -8.078 4.957 -9.366 1.00 0.00 C ATOM 33 CD PRO A 566 -7.412 3.918 -10.225 1.00 0.00 C ATOM 0 HA PRO A 566 -4.919 4.882 -8.352 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -7.346 6.040 -7.669 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -6.557 6.453 -9.178 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.798 4.499 -8.687 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -8.626 5.675 -9.976 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -8.045 3.041 -10.358 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.187 4.303 -11.220 1.00 0.00 H new ATOM 41 N PHE A 567 -5.086 3.380 -6.413 1.00 0.00 N ATOM 42 CA PHE A 567 -5.156 2.745 -5.101 1.00 0.00 C ATOM 43 C PHE A 567 -4.553 3.657 -4.038 1.00 0.00 C ATOM 44 O PHE A 567 -3.729 4.516 -4.345 1.00 0.00 O ATOM 45 CB PHE A 567 -4.425 1.401 -5.120 1.00 0.00 C ATOM 46 CG PHE A 567 -5.188 0.297 -4.445 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.285 0.249 -3.063 1.00 0.00 C ATOM 48 CD2 PHE A 567 -5.810 -0.691 -5.191 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.988 -0.763 -2.439 1.00 0.00 C ATOM 50 CE2 PHE A 567 -6.514 -1.706 -4.572 1.00 0.00 C ATOM 51 CZ PHE A 567 -6.603 -1.743 -3.194 1.00 0.00 C ATOM 0 H PHE A 567 -4.152 3.402 -6.821 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.204 2.569 -4.857 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -4.229 1.117 -6.154 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.457 1.515 -4.631 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -4.805 1.012 -2.467 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -5.744 -0.668 -6.269 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.057 -0.788 -1.361 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -6.994 -2.470 -5.165 1.00 0.00 H new ATOM 0 HZ PHE A 567 -7.152 -2.536 -2.708 1.00 0.00 H new ATOM 61 N MET A 568 -4.971 3.479 -2.789 1.00 0.00 N ATOM 62 CA MET A 568 -4.462 4.306 -1.701 1.00 0.00 C ATOM 63 C MET A 568 -4.389 3.531 -0.388 1.00 0.00 C ATOM 64 O MET A 568 -5.395 3.364 0.302 1.00 0.00 O ATOM 65 CB MET A 568 -5.345 5.543 -1.525 1.00 0.00 C ATOM 66 CG MET A 568 -4.872 6.479 -0.424 1.00 0.00 C ATOM 67 SD MET A 568 -5.988 7.873 -0.171 1.00 0.00 S ATOM 68 CE MET A 568 -6.415 7.655 1.554 1.00 0.00 C ATOM 0 H MET A 568 -5.654 2.776 -2.507 1.00 0.00 H new ATOM 0 HA MET A 568 -3.450 4.613 -1.965 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.379 6.091 -2.466 1.00 0.00 H new ATOM 0 HB3 MET A 568 -6.364 5.223 -1.305 1.00 0.00 H new ATOM 0 HG2 MET A 568 -4.778 5.920 0.507 1.00 0.00 H new ATOM 0 HG3 MET A 568 -3.879 6.854 -0.673 1.00 0.00 H new ATOM 0 HE1 MET A 568 -6.810 8.590 1.952 1.00 0.00 H new ATOM 0 HE2 MET A 568 -7.170 6.874 1.646 1.00 0.00 H new ATOM 0 HE3 MET A 568 -5.526 7.369 2.116 1.00 0.00 H new ATOM 78 N CYS A 569 -3.189 3.075 -0.038 1.00 0.00 N ATOM 79 CA CYS A 569 -2.985 2.338 1.202 1.00 0.00 C ATOM 80 C CYS A 569 -3.107 3.281 2.393 1.00 0.00 C ATOM 81 O CYS A 569 -2.114 3.837 2.862 1.00 0.00 O ATOM 82 CB CYS A 569 -1.612 1.658 1.203 1.00 0.00 C ATOM 83 SG CYS A 569 -1.126 0.947 2.795 1.00 0.00 S ATOM 0 H CYS A 569 -2.345 3.204 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.751 1.567 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.611 0.868 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.860 2.387 0.900 1.00 0.00 H new ATOM 88 N THR A 570 -4.331 3.467 2.866 1.00 0.00 N ATOM 89 CA THR A 570 -4.586 4.355 3.991 1.00 0.00 C ATOM 90 C THR A 570 -4.109 3.745 5.305 1.00 0.00 C ATOM 91 O THR A 570 -3.791 4.471 6.247 1.00 0.00 O ATOM 92 CB THR A 570 -6.079 4.676 4.081 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.674 4.658 2.796 1.00 0.00 O ATOM 94 CG2 THR A 570 -6.364 6.027 4.700 1.00 0.00 C ATOM 0 H THR A 570 -5.163 3.015 2.488 1.00 0.00 H new ATOM 0 HA THR A 570 -4.025 5.274 3.821 1.00 0.00 H new ATOM 0 HB THR A 570 -6.502 3.904 4.723 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.629 4.864 2.875 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.441 6.192 4.734 1.00 0.00 H new ATOM 0 HG22 THR A 570 -5.961 6.056 5.712 1.00 0.00 H new ATOM 0 HG23 THR A 570 -5.896 6.808 4.101 1.00 0.00 H new ATOM 102 N TRP A 571 -4.058 2.411 5.366 1.00 0.00 N ATOM 103 CA TRP A 571 -3.620 1.711 6.575 1.00 0.00 C ATOM 104 C TRP A 571 -4.175 2.370 7.840 1.00 0.00 C ATOM 105 O TRP A 571 -5.112 3.166 7.777 1.00 0.00 O ATOM 106 CB TRP A 571 -2.091 1.664 6.631 1.00 0.00 C ATOM 107 CG TRP A 571 -1.552 0.282 6.472 1.00 0.00 C ATOM 108 CD1 TRP A 571 -0.513 -0.287 7.150 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.037 -0.709 5.568 1.00 0.00 C ATOM 110 NE1 TRP A 571 -0.324 -1.579 6.718 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.249 -1.859 5.746 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.065 -0.732 4.625 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -1.460 -3.020 5.011 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.272 -1.882 3.897 1.00 0.00 C ATOM 115 CH2 TRP A 571 -2.474 -3.011 4.093 1.00 0.00 C ATOM 0 H TRP A 571 -4.314 1.796 4.594 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.010 0.694 6.532 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.683 2.301 5.847 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.753 2.074 7.583 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.073 0.204 7.912 1.00 0.00 H new ATOM 0 HE1 TRP A 571 0.387 -2.223 7.064 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.687 0.137 4.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -0.846 -3.896 5.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.064 -1.911 3.163 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -2.662 -3.898 3.506 1.00 0.00 H new ATOM 126 N SER A 572 -3.590 2.037 8.987 1.00 0.00 N ATOM 127 CA SER A 572 -4.024 2.607 10.255 1.00 0.00 C ATOM 128 C SER A 572 -3.640 4.082 10.339 1.00 0.00 C ATOM 129 O SER A 572 -4.267 4.857 11.062 1.00 0.00 O ATOM 130 CB SER A 572 -3.405 1.838 11.424 1.00 0.00 C ATOM 131 OG SER A 572 -3.832 0.486 11.428 1.00 0.00 O ATOM 0 H SER A 572 -2.816 1.377 9.063 1.00 0.00 H new ATOM 0 HA SER A 572 -5.109 2.525 10.314 1.00 0.00 H new ATOM 0 HB2 SER A 572 -2.318 1.879 11.356 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.683 2.313 12.364 1.00 0.00 H new ATOM 0 HG SER A 572 -3.421 0.016 12.183 1.00 0.00 H new ATOM 137 N TYR A 573 -2.606 4.464 9.592 1.00 0.00 N ATOM 138 CA TYR A 573 -2.137 5.845 9.578 1.00 0.00 C ATOM 139 C TYR A 573 -1.081 6.052 8.494 1.00 0.00 C ATOM 140 O TYR A 573 -0.067 6.713 8.719 1.00 0.00 O ATOM 141 CB TYR A 573 -1.566 6.225 10.946 1.00 0.00 C ATOM 142 CG TYR A 573 -1.905 7.636 11.372 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.211 7.993 11.679 1.00 0.00 C ATOM 144 CD2 TYR A 573 -0.918 8.609 11.466 1.00 0.00 C ATOM 145 CE1 TYR A 573 -3.525 9.281 12.069 1.00 0.00 C ATOM 146 CE2 TYR A 573 -1.224 9.899 11.856 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.529 10.230 12.156 1.00 0.00 C ATOM 148 OH TYR A 573 -2.838 11.514 12.544 1.00 0.00 O ATOM 0 H TYR A 573 -2.077 3.834 8.988 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.988 6.490 9.356 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -1.943 5.528 11.694 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.482 6.112 10.922 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.994 7.252 11.612 1.00 0.00 H new ATOM 0 HD2 TYR A 573 0.105 8.353 11.231 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -4.546 9.543 12.305 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -0.445 10.644 11.926 1.00 0.00 H new ATOM 0 HH TYR A 573 -2.023 12.058 12.555 1.00 0.00 H new ATOM 158 N CYS A 574 -1.327 5.482 7.318 1.00 0.00 N ATOM 159 CA CYS A 574 -0.399 5.603 6.197 1.00 0.00 C ATOM 160 C CYS A 574 -0.756 6.802 5.324 1.00 0.00 C ATOM 161 O CYS A 574 0.098 7.631 5.010 1.00 0.00 O ATOM 162 CB CYS A 574 -0.416 4.321 5.360 1.00 0.00 C ATOM 163 SG CYS A 574 0.692 4.346 3.932 1.00 0.00 S ATOM 0 H CYS A 574 -2.162 4.931 7.116 1.00 0.00 H new ATOM 0 HA CYS A 574 0.603 5.756 6.597 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.146 3.481 5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.433 4.142 5.012 1.00 0.00 H new ATOM 168 N GLY A 575 -2.026 6.890 4.941 1.00 0.00 N ATOM 169 CA GLY A 575 -2.481 7.993 4.114 1.00 0.00 C ATOM 170 C GLY A 575 -1.705 8.122 2.815 1.00 0.00 C ATOM 171 O GLY A 575 -1.699 9.185 2.195 1.00 0.00 O ATOM 0 H GLY A 575 -2.750 6.215 5.189 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -3.538 7.857 3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -2.393 8.922 4.677 1.00 0.00 H new ATOM 175 N LYS A 576 -1.050 7.042 2.400 1.00 0.00 N ATOM 176 CA LYS A 576 -0.274 7.049 1.170 1.00 0.00 C ATOM 177 C LYS A 576 -1.147 6.680 -0.026 1.00 0.00 C ATOM 178 O LYS A 576 -2.053 5.855 0.086 1.00 0.00 O ATOM 179 CB LYS A 576 0.906 6.081 1.276 1.00 0.00 C ATOM 180 CG LYS A 576 1.920 6.234 0.154 1.00 0.00 C ATOM 181 CD LYS A 576 2.879 5.056 0.105 1.00 0.00 C ATOM 182 CE LYS A 576 3.954 5.167 1.175 1.00 0.00 C ATOM 183 NZ LYS A 576 4.977 4.093 1.048 1.00 0.00 N ATOM 0 H LYS A 576 -1.043 6.152 2.899 1.00 0.00 H new ATOM 0 HA LYS A 576 0.110 8.058 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.407 6.235 2.231 1.00 0.00 H new ATOM 0 HB3 LYS A 576 0.528 5.059 1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 576 1.399 6.320 -0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.483 7.157 0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 576 2.324 4.128 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.347 5.007 -0.878 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.439 6.141 1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 576 3.492 5.113 2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 5.447 3.951 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 4.517 3.208 0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.683 4.369 0.336 1.00 0.00 H new ATOM 197 N ARG A 577 -0.870 7.299 -1.169 1.00 0.00 N ATOM 198 CA ARG A 577 -1.634 7.037 -2.385 1.00 0.00 C ATOM 199 C ARG A 577 -0.762 6.377 -3.449 1.00 0.00 C ATOM 200 O ARG A 577 0.407 6.724 -3.612 1.00 0.00 O ATOM 201 CB ARG A 577 -2.224 8.339 -2.930 1.00 0.00 C ATOM 202 CG ARG A 577 -3.362 8.891 -2.089 1.00 0.00 C ATOM 203 CD ARG A 577 -3.820 10.251 -2.593 1.00 0.00 C ATOM 204 NE ARG A 577 -4.020 11.202 -1.502 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.522 12.424 -1.666 1.00 0.00 C ATOM 206 NH1 ARG A 577 -4.877 12.847 -2.873 1.00 0.00 N ATOM 207 NH2 ARG A 577 -4.670 13.225 -0.620 1.00 0.00 N ATOM 0 H ARG A 577 -0.123 7.985 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.445 6.353 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.434 9.087 -2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.583 8.168 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.200 8.194 -2.107 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.040 8.976 -1.051 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.080 10.648 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.751 10.137 -3.149 1.00 0.00 H new ATOM 0 HE ARG A 577 -3.760 10.913 -0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -4.766 12.235 -3.681 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -5.261 13.784 -2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -4.399 12.905 0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -5.055 14.161 -0.745 1.00 0.00 H new ATOM 221 N PHE A 578 -1.343 5.425 -4.173 1.00 0.00 N ATOM 222 CA PHE A 578 -0.624 4.715 -5.225 1.00 0.00 C ATOM 223 C PHE A 578 -1.441 4.672 -6.511 1.00 0.00 C ATOM 224 O PHE A 578 -2.645 4.925 -6.506 1.00 0.00 O ATOM 225 CB PHE A 578 -0.285 3.291 -4.782 1.00 0.00 C ATOM 226 CG PHE A 578 0.936 3.193 -3.910 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.011 4.055 -4.080 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.008 2.232 -2.917 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.130 3.956 -3.276 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.124 2.129 -2.112 1.00 0.00 C ATOM 231 CZ PHE A 578 3.187 2.991 -2.290 1.00 0.00 C ATOM 0 H PHE A 578 -2.311 5.127 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 578 0.302 5.257 -5.417 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.137 2.877 -4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.137 2.672 -5.667 1.00 0.00 H new ATOM 0 HD1 PHE A 578 1.972 4.812 -4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.180 1.554 -2.770 1.00 0.00 H new ATOM 0 HE1 PHE A 578 3.960 4.633 -3.419 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.166 1.373 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.061 2.911 -1.660 1.00 0.00 H new ATOM 241 N THR A 579 -0.773 4.353 -7.614 1.00 0.00 N ATOM 242 CA THR A 579 -1.431 4.279 -8.912 1.00 0.00 C ATOM 243 C THR A 579 -1.566 2.835 -9.392 1.00 0.00 C ATOM 244 O THR A 579 -2.193 2.576 -10.419 1.00 0.00 O ATOM 245 CB THR A 579 -0.647 5.089 -9.941 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.329 6.373 -9.434 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.390 5.280 -11.246 1.00 0.00 C ATOM 0 H THR A 579 0.225 4.141 -7.635 1.00 0.00 H new ATOM 0 HA THR A 579 -2.433 4.694 -8.801 1.00 0.00 H new ATOM 0 HB THR A 579 0.255 4.509 -10.138 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.175 6.875 -10.108 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.776 5.864 -11.932 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.604 4.307 -11.689 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.326 5.807 -11.058 1.00 0.00 H new ATOM 255 N ARG A 580 -0.975 1.895 -8.657 1.00 0.00 N ATOM 256 CA ARG A 580 -1.041 0.490 -9.036 1.00 0.00 C ATOM 257 C ARG A 580 -1.391 -0.384 -7.840 1.00 0.00 C ATOM 258 O ARG A 580 -0.958 -0.122 -6.718 1.00 0.00 O ATOM 259 CB ARG A 580 0.291 0.040 -9.634 1.00 0.00 C ATOM 260 CG ARG A 580 0.452 0.400 -11.102 1.00 0.00 C ATOM 261 CD ARG A 580 -0.313 -0.559 -12.001 1.00 0.00 C ATOM 262 NE ARG A 580 0.582 -1.398 -12.795 1.00 0.00 N ATOM 263 CZ ARG A 580 1.185 -0.991 -13.910 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.999 0.243 -14.361 1.00 0.00 N ATOM 265 NH2 ARG A 580 1.977 -1.821 -14.576 1.00 0.00 N ATOM 0 H ARG A 580 -0.450 2.081 -7.803 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.826 0.381 -9.784 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.105 0.491 -9.067 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.384 -1.040 -9.521 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.097 1.417 -11.269 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.509 0.383 -11.367 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -0.957 -1.192 -11.391 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.963 0.009 -12.667 1.00 0.00 H new ATOM 0 HE ARG A 580 0.755 -2.351 -12.476 1.00 0.00 H new ATOM 0 HH11 ARG A 580 0.391 0.886 -13.853 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.464 0.549 -15.216 1.00 0.00 H new ATOM 0 HH21 ARG A 580 2.124 -2.771 -14.234 1.00 0.00 H new ATOM 0 HH22 ARG A 580 2.439 -1.510 -15.430 1.00 0.00 H new ATOM 279 N SER A 581 -2.173 -1.428 -8.089 1.00 0.00 N ATOM 280 CA SER A 581 -2.574 -2.344 -7.033 1.00 0.00 C ATOM 281 C SER A 581 -1.361 -3.076 -6.470 1.00 0.00 C ATOM 282 O SER A 581 -1.215 -3.221 -5.259 1.00 0.00 O ATOM 283 CB SER A 581 -3.593 -3.355 -7.564 1.00 0.00 C ATOM 284 OG SER A 581 -4.865 -2.755 -7.737 1.00 0.00 O ATOM 0 H SER A 581 -2.540 -1.659 -9.012 1.00 0.00 H new ATOM 0 HA SER A 581 -3.035 -1.764 -6.234 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.246 -3.760 -8.515 1.00 0.00 H new ATOM 0 HB3 SER A 581 -3.674 -4.193 -6.871 1.00 0.00 H new ATOM 0 HG SER A 581 -5.162 -2.367 -6.888 1.00 0.00 H new ATOM 290 N ASP A 582 -0.493 -3.533 -7.365 1.00 0.00 N ATOM 291 CA ASP A 582 0.713 -4.257 -6.976 1.00 0.00 C ATOM 292 C ASP A 582 1.533 -3.480 -5.950 1.00 0.00 C ATOM 293 O ASP A 582 2.176 -4.071 -5.082 1.00 0.00 O ATOM 294 CB ASP A 582 1.571 -4.538 -8.208 1.00 0.00 C ATOM 295 CG ASP A 582 2.002 -5.989 -8.297 1.00 0.00 C ATOM 296 OD1 ASP A 582 2.335 -6.575 -7.246 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.006 -6.538 -9.419 1.00 0.00 O ATOM 0 H ASP A 582 -0.603 -3.414 -8.372 1.00 0.00 H new ATOM 0 HA ASP A 582 0.401 -5.196 -6.518 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.011 -4.273 -9.105 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.455 -3.901 -8.184 1.00 0.00 H new ATOM 302 N GLU A 583 1.519 -2.156 -6.060 1.00 0.00 N ATOM 303 CA GLU A 583 2.277 -1.310 -5.145 1.00 0.00 C ATOM 304 C GLU A 583 1.919 -1.590 -3.705 1.00 0.00 C ATOM 305 O GLU A 583 2.786 -1.895 -2.891 1.00 0.00 O ATOM 306 CB GLU A 583 2.014 0.162 -5.441 1.00 0.00 C ATOM 307 CG GLU A 583 3.225 1.049 -5.215 1.00 0.00 C ATOM 308 CD GLU A 583 3.242 2.259 -6.129 1.00 0.00 C ATOM 309 OE1 GLU A 583 2.152 2.711 -6.536 1.00 0.00 O ATOM 310 OE2 GLU A 583 4.347 2.754 -6.438 1.00 0.00 O ATOM 0 H GLU A 583 0.993 -1.647 -6.771 1.00 0.00 H new ATOM 0 HA GLU A 583 3.332 -1.537 -5.295 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.687 0.264 -6.476 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.195 0.511 -4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.238 1.382 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 583 4.132 0.466 -5.374 1.00 0.00 H new ATOM 317 N LEU A 584 0.644 -1.478 -3.392 1.00 0.00 N ATOM 318 CA LEU A 584 0.194 -1.709 -2.029 1.00 0.00 C ATOM 319 C LEU A 584 0.467 -3.139 -1.591 1.00 0.00 C ATOM 320 O LEU A 584 0.758 -3.384 -0.427 1.00 0.00 O ATOM 321 CB LEU A 584 -1.290 -1.372 -1.865 1.00 0.00 C ATOM 322 CG LEU A 584 -2.243 -2.155 -2.767 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.432 -2.673 -1.972 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.712 -1.282 -3.920 1.00 0.00 C ATOM 0 H LEU A 584 -0.093 -1.232 -4.052 1.00 0.00 H new ATOM 0 HA LEU A 584 0.765 -1.041 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.573 -1.548 -0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.427 -0.308 -2.057 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.707 -3.012 -3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -4.098 -3.228 -2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.080 -3.330 -1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -3.972 -1.833 -1.535 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.390 -1.852 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.231 -0.408 -3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -1.851 -0.960 -4.506 1.00 0.00 H new ATOM 336 N GLN A 585 0.396 -4.083 -2.520 1.00 0.00 N ATOM 337 CA GLN A 585 0.659 -5.474 -2.184 1.00 0.00 C ATOM 338 C GLN A 585 2.064 -5.611 -1.615 1.00 0.00 C ATOM 339 O GLN A 585 2.255 -6.096 -0.500 1.00 0.00 O ATOM 340 CB GLN A 585 0.500 -6.365 -3.418 1.00 0.00 C ATOM 341 CG GLN A 585 -0.850 -7.060 -3.494 1.00 0.00 C ATOM 342 CD GLN A 585 -1.508 -6.911 -4.852 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.509 -5.692 -5.379 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -2.010 -7.881 -5.421 1.00 0.00 N flip ATOM 0 H GLN A 585 0.162 -3.914 -3.498 1.00 0.00 H new ATOM 0 HA GLN A 585 -0.063 -5.795 -1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 585 0.639 -5.760 -4.314 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.288 -7.118 -3.417 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.722 -8.119 -3.271 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.509 -6.650 -2.728 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.986 -8.800 -4.979 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.449 -7.765 -6.334 1.00 0.00 H new ATOM 353 N ARG A 586 3.045 -5.173 -2.390 1.00 0.00 N ATOM 354 CA ARG A 586 4.434 -5.232 -1.970 1.00 0.00 C ATOM 355 C ARG A 586 4.755 -4.190 -0.900 1.00 0.00 C ATOM 356 O ARG A 586 5.425 -4.495 0.086 1.00 0.00 O ATOM 357 CB ARG A 586 5.364 -5.063 -3.162 1.00 0.00 C ATOM 358 CG ARG A 586 5.356 -3.664 -3.758 1.00 0.00 C ATOM 359 CD ARG A 586 6.074 -3.628 -5.098 1.00 0.00 C ATOM 360 NE ARG A 586 5.832 -2.379 -5.817 1.00 0.00 N ATOM 361 CZ ARG A 586 6.475 -1.241 -5.563 1.00 0.00 C ATOM 362 NH1 ARG A 586 7.391 -1.187 -4.604 1.00 0.00 N ATOM 363 NH2 ARG A 586 6.200 -0.154 -6.271 1.00 0.00 N ATOM 0 H ARG A 586 2.902 -4.771 -3.317 1.00 0.00 H new ATOM 0 HA ARG A 586 4.593 -6.217 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 586 6.380 -5.310 -2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.081 -5.778 -3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.327 -3.327 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.836 -2.970 -3.068 1.00 0.00 H new ATOM 0 HD2 ARG A 586 7.145 -3.752 -4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.743 -4.468 -5.709 1.00 0.00 H new ATOM 0 HE ARG A 586 5.130 -2.379 -6.557 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.606 -2.020 -4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.880 -0.312 -4.414 1.00 0.00 H new ATOM 0 HH21 ARG A 586 5.497 -0.190 -7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 586 6.692 0.719 -6.078 1.00 0.00 H new ATOM 377 N HIS A 587 4.287 -2.955 -1.093 1.00 0.00 N ATOM 378 CA HIS A 587 4.553 -1.900 -0.124 1.00 0.00 C ATOM 379 C HIS A 587 3.970 -2.288 1.227 1.00 0.00 C ATOM 380 O HIS A 587 4.673 -2.288 2.237 1.00 0.00 O ATOM 381 CB HIS A 587 3.996 -0.552 -0.607 1.00 0.00 C ATOM 382 CG HIS A 587 3.277 0.227 0.448 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.878 1.142 1.281 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.971 0.205 0.790 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.933 1.639 2.091 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.755 1.103 1.834 1.00 0.00 N ATOM 0 H HIS A 587 3.731 -2.668 -1.899 1.00 0.00 H new ATOM 0 HA HIS A 587 5.631 -1.782 -0.018 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.818 0.051 -0.992 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.315 -0.730 -1.439 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.866 1.397 1.282 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.214 -0.411 0.328 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.112 2.381 2.855 1.00 0.00 H new ATOM 394 N LYS A 588 2.689 -2.654 1.239 1.00 0.00 N ATOM 395 CA LYS A 588 2.051 -3.079 2.476 1.00 0.00 C ATOM 396 C LYS A 588 2.845 -4.242 3.063 1.00 0.00 C ATOM 397 O LYS A 588 2.932 -4.412 4.279 1.00 0.00 O ATOM 398 CB LYS A 588 0.595 -3.495 2.237 1.00 0.00 C ATOM 399 CG LYS A 588 0.422 -4.941 1.790 1.00 0.00 C ATOM 400 CD LYS A 588 -1.037 -5.276 1.528 1.00 0.00 C ATOM 401 CE LYS A 588 -1.204 -6.714 1.067 1.00 0.00 C ATOM 402 NZ LYS A 588 -2.637 -7.075 0.880 1.00 0.00 N ATOM 0 H LYS A 588 2.084 -2.664 0.418 1.00 0.00 H new ATOM 0 HA LYS A 588 2.041 -2.243 3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.030 -3.341 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.161 -2.839 1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 588 1.004 -5.114 0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.817 -5.609 2.556 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.617 -5.114 2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.436 -4.601 0.771 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -0.668 -6.859 0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -0.753 -7.384 1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -2.708 -8.064 0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -3.144 -6.961 1.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.061 -6.452 0.163 1.00 0.00 H new ATOM 416 N ARG A 589 3.429 -5.033 2.162 1.00 0.00 N ATOM 417 CA ARG A 589 4.235 -6.188 2.537 1.00 0.00 C ATOM 418 C ARG A 589 5.323 -5.794 3.532 1.00 0.00 C ATOM 419 O ARG A 589 5.739 -6.600 4.365 1.00 0.00 O ATOM 420 CB ARG A 589 4.871 -6.817 1.295 1.00 0.00 C ATOM 421 CG ARG A 589 4.828 -8.336 1.294 1.00 0.00 C ATOM 422 CD ARG A 589 3.430 -8.853 0.996 1.00 0.00 C ATOM 423 NE ARG A 589 3.381 -10.313 0.970 1.00 0.00 N ATOM 424 CZ ARG A 589 3.917 -11.056 0.005 1.00 0.00 C ATOM 425 NH1 ARG A 589 4.541 -10.481 -1.016 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.830 -12.378 0.060 1.00 0.00 N ATOM 0 H ARG A 589 3.355 -4.889 1.155 1.00 0.00 H new ATOM 0 HA ARG A 589 3.579 -6.917 3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 589 4.358 -6.447 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 589 5.909 -6.491 1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 589 5.526 -8.720 0.550 1.00 0.00 H new ATOM 0 HG3 ARG A 589 5.157 -8.711 2.263 1.00 0.00 H new ATOM 0 HD2 ARG A 589 2.737 -8.480 1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.096 -8.462 0.035 1.00 0.00 H new ATOM 0 HE ARG A 589 2.908 -10.791 1.737 1.00 0.00 H new ATOM 0 HH11 ARG A 589 4.611 -9.465 -1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 589 4.950 -11.056 -1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 589 3.352 -12.826 0.842 1.00 0.00 H new ATOM 0 HH22 ARG A 589 4.241 -12.947 -0.680 1.00 0.00 H new ATOM 440 N THR A 590 5.783 -4.550 3.434 1.00 0.00 N ATOM 441 CA THR A 590 6.827 -4.046 4.318 1.00 0.00 C ATOM 442 C THR A 590 6.307 -2.902 5.185 1.00 0.00 C ATOM 443 O THR A 590 7.063 -2.012 5.573 1.00 0.00 O ATOM 444 CB THR A 590 8.030 -3.574 3.497 1.00 0.00 C ATOM 445 OG1 THR A 590 7.679 -3.424 2.132 1.00 0.00 O ATOM 446 CG2 THR A 590 9.209 -4.519 3.564 1.00 0.00 C ATOM 0 H THR A 590 5.448 -3.872 2.750 1.00 0.00 H new ATOM 0 HA THR A 590 7.137 -4.859 4.974 1.00 0.00 H new ATOM 0 HB THR A 590 8.322 -2.621 3.938 1.00 0.00 H new ATOM 0 HG1 THR A 590 8.461 -3.120 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 590 10.026 -4.124 2.960 1.00 0.00 H new ATOM 0 HG22 THR A 590 9.537 -4.619 4.599 1.00 0.00 H new ATOM 0 HG23 THR A 590 8.914 -5.496 3.181 1.00 0.00 H new ATOM 454 N HIS A 591 5.013 -2.931 5.486 1.00 0.00 N ATOM 455 CA HIS A 591 4.399 -1.894 6.306 1.00 0.00 C ATOM 456 C HIS A 591 4.473 -2.256 7.787 1.00 0.00 C ATOM 457 O HIS A 591 4.002 -3.315 8.201 1.00 0.00 O ATOM 458 CB HIS A 591 2.942 -1.681 5.891 1.00 0.00 C ATOM 459 CG HIS A 591 2.573 -0.240 5.722 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.962 0.758 6.587 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.837 0.367 4.756 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.459 1.915 6.132 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.769 1.731 5.023 1.00 0.00 N ATOM 0 H HIS A 591 4.371 -3.660 5.175 1.00 0.00 H new ATOM 0 HA HIS A 591 4.952 -0.968 6.150 1.00 0.00 H new ATOM 0 HB2 HIS A 591 2.759 -2.207 4.954 1.00 0.00 H new ATOM 0 HB3 HIS A 591 2.290 -2.129 6.641 1.00 0.00 H new ATOM 0 HD1 HIS A 591 3.531 0.639 7.425 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.377 -0.130 3.914 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.600 2.873 6.611 1.00 0.00 H new ATOM 471 N THR A 592 5.071 -1.366 8.577 1.00 0.00 N ATOM 472 CA THR A 592 5.214 -1.579 10.017 1.00 0.00 C ATOM 473 C THR A 592 5.690 -2.997 10.325 1.00 0.00 C ATOM 474 O THR A 592 6.117 -3.728 9.432 1.00 0.00 O ATOM 475 CB THR A 592 3.889 -1.300 10.732 1.00 0.00 C ATOM 476 OG1 THR A 592 4.066 -1.318 12.137 1.00 0.00 O ATOM 477 CG2 THR A 592 2.799 -2.294 10.394 1.00 0.00 C ATOM 0 H THR A 592 5.466 -0.487 8.243 1.00 0.00 H new ATOM 0 HA THR A 592 5.969 -0.883 10.383 1.00 0.00 H new ATOM 0 HB THR A 592 3.577 -0.316 10.383 1.00 0.00 H new ATOM 0 HG1 THR A 592 3.534 -2.044 12.524 1.00 0.00 H new ATOM 0 HG21 THR A 592 1.889 -2.035 10.936 1.00 0.00 H new ATOM 0 HG22 THR A 592 2.603 -2.268 9.322 1.00 0.00 H new ATOM 0 HG23 THR A 592 3.119 -3.296 10.680 1.00 0.00 H new ATOM 485 N GLY A 593 5.612 -3.379 11.596 1.00 0.00 N ATOM 486 CA GLY A 593 6.037 -4.706 11.999 1.00 0.00 C ATOM 487 C GLY A 593 4.882 -5.685 12.077 1.00 0.00 C ATOM 488 O GLY A 593 4.524 -6.149 13.159 1.00 0.00 O ATOM 0 H GLY A 593 5.262 -2.793 12.354 1.00 0.00 H new ATOM 0 HA2 GLY A 593 6.777 -5.078 11.291 1.00 0.00 H new ATOM 0 HA3 GLY A 593 6.527 -4.648 12.971 1.00 0.00 H new ATOM 492 N GLU A 594 4.299 -6.000 10.925 1.00 0.00 N ATOM 493 CA GLU A 594 3.177 -6.930 10.865 1.00 0.00 C ATOM 494 C GLU A 594 3.503 -8.117 9.965 1.00 0.00 C ATOM 495 O GLU A 594 4.409 -8.048 9.133 1.00 0.00 O ATOM 496 CB GLU A 594 1.923 -6.217 10.355 1.00 0.00 C ATOM 497 CG GLU A 594 0.639 -6.702 11.009 1.00 0.00 C ATOM 498 CD GLU A 594 -0.574 -5.902 10.575 1.00 0.00 C ATOM 499 OE1 GLU A 594 -1.028 -6.088 9.426 1.00 0.00 O ATOM 500 OE2 GLU A 594 -1.070 -5.090 11.384 1.00 0.00 O ATOM 0 H GLU A 594 4.585 -5.625 10.020 1.00 0.00 H new ATOM 0 HA GLU A 594 2.990 -7.301 11.873 1.00 0.00 H new ATOM 0 HB2 GLU A 594 2.028 -5.146 10.529 1.00 0.00 H new ATOM 0 HB3 GLU A 594 1.848 -6.359 9.277 1.00 0.00 H new ATOM 0 HG2 GLU A 594 0.484 -7.752 10.762 1.00 0.00 H new ATOM 0 HG3 GLU A 594 0.742 -6.641 12.092 1.00 0.00 H new ATOM 507 N LYS A 595 2.761 -9.206 10.136 1.00 0.00 N ATOM 508 CA LYS A 595 2.973 -10.408 9.338 1.00 0.00 C ATOM 509 C LYS A 595 4.382 -10.955 9.543 1.00 0.00 C ATOM 510 O LYS A 595 4.809 -11.806 8.735 1.00 0.00 O ATOM 511 CB LYS A 595 2.739 -10.111 7.856 1.00 0.00 C ATOM 512 CG LYS A 595 1.349 -9.578 7.554 1.00 0.00 C ATOM 513 CD LYS A 595 1.196 -9.223 6.084 1.00 0.00 C ATOM 514 CE LYS A 595 0.834 -10.443 5.251 1.00 0.00 C ATOM 515 NZ LYS A 595 2.030 -11.042 4.595 1.00 0.00 N ATOM 516 OXT LYS A 595 5.048 -10.526 10.509 1.00 0.00 O ATOM 0 H LYS A 595 2.008 -9.281 10.820 1.00 0.00 H new ATOM 0 HA LYS A 595 2.258 -11.162 9.666 1.00 0.00 H new ATOM 0 HB2 LYS A 595 3.479 -9.385 7.519 1.00 0.00 H new ATOM 0 HB3 LYS A 595 2.902 -11.023 7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 595 0.604 -10.325 7.828 1.00 0.00 H new ATOM 0 HG3 LYS A 595 1.156 -8.696 8.164 1.00 0.00 H new ATOM 0 HD2 LYS A 595 0.424 -8.462 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 595 2.126 -8.791 5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 595 0.357 -11.189 5.887 1.00 0.00 H new ATOM 0 HE3 LYS A 595 0.106 -10.160 4.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 1.731 -11.591 3.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 2.677 -10.285 4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 2.517 -11.669 5.267 1.00 0.00 H new TER 530 LYS A 595 HETATM 531 ZN ZN A 100 0.809 2.117 3.299 1.00 0.00 ZN