USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 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= -0.169 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 65:sc= 1.8 USER MOD Single : A 585 GLN : amide:sc= -2.97! K(o=-3!,f=-2.1) USER MOD Single : A 588 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 590 THR OG1 : rot 180:sc= 0.0113 USER MOD Single : A 592 THR OG1 : rot 180:sc= 0 USER MOD Single : A 595 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 565 -4.484 3.931 -10.816 1.00 0.00 N ATOM 2 CA ARG A 565 -3.967 5.153 -10.138 1.00 0.00 C ATOM 3 C ARG A 565 -4.582 5.336 -8.748 1.00 0.00 C ATOM 4 O ARG A 565 -3.861 5.484 -7.762 1.00 0.00 O ATOM 5 CB ARG A 565 -4.263 6.376 -11.013 1.00 0.00 C ATOM 6 CG ARG A 565 -3.032 7.216 -11.308 1.00 0.00 C ATOM 7 CD ARG A 565 -3.372 8.696 -11.394 1.00 0.00 C ATOM 8 NE ARG A 565 -3.440 9.163 -12.777 1.00 0.00 N ATOM 9 CZ ARG A 565 -2.377 9.295 -13.569 1.00 0.00 C ATOM 10 NH1 ARG A 565 -1.165 8.993 -13.121 1.00 0.00 N ATOM 11 NH2 ARG A 565 -2.528 9.729 -14.813 1.00 0.00 N ATOM 0 HA ARG A 565 -2.891 5.042 -10.003 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -4.701 6.043 -11.954 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -5.008 6.998 -10.516 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -2.287 7.058 -10.528 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -2.584 6.890 -12.247 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -4.328 8.877 -10.903 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -2.621 9.272 -10.853 1.00 0.00 H new ATOM 0 HE ARG A 565 -4.355 9.402 -13.158 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -1.043 8.658 -12.165 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -0.355 9.096 -13.732 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -3.458 9.961 -15.163 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -1.715 9.830 -15.420 1.00 0.00 H new ATOM 27 N PRO A 566 -5.924 5.336 -8.645 1.00 0.00 N ATOM 28 CA PRO A 566 -6.609 5.510 -7.360 1.00 0.00 C ATOM 29 C PRO A 566 -6.456 4.294 -6.449 1.00 0.00 C ATOM 30 O PRO A 566 -7.438 3.639 -6.098 1.00 0.00 O ATOM 31 CB PRO A 566 -8.073 5.706 -7.758 1.00 0.00 C ATOM 32 CG PRO A 566 -8.206 5.025 -9.075 1.00 0.00 C ATOM 33 CD PRO A 566 -6.876 5.175 -9.763 1.00 0.00 C ATOM 0 HA PRO A 566 -6.197 6.342 -6.789 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -8.745 5.271 -7.018 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -8.324 6.764 -7.833 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.460 3.973 -8.945 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.003 5.475 -9.667 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.638 4.302 -10.370 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -6.864 6.039 -10.428 1.00 0.00 H new ATOM 41 N PHE A 567 -5.216 4.003 -6.067 1.00 0.00 N ATOM 42 CA PHE A 567 -4.927 2.871 -5.192 1.00 0.00 C ATOM 43 C PHE A 567 -4.061 3.306 -4.016 1.00 0.00 C ATOM 44 O PHE A 567 -2.835 3.348 -4.120 1.00 0.00 O ATOM 45 CB PHE A 567 -4.223 1.761 -5.974 1.00 0.00 C ATOM 46 CG PHE A 567 -5.057 1.186 -7.082 1.00 0.00 C ATOM 47 CD1 PHE A 567 -6.038 0.245 -6.811 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.860 1.587 -8.393 1.00 0.00 C ATOM 49 CE1 PHE A 567 -6.807 -0.286 -7.829 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.626 1.059 -9.415 1.00 0.00 C ATOM 51 CZ PHE A 567 -6.601 0.122 -9.133 1.00 0.00 C ATOM 0 H PHE A 567 -4.394 4.536 -6.350 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.872 2.489 -4.806 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.297 2.154 -6.394 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.947 0.962 -5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -6.203 -0.077 -5.793 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.100 2.320 -8.619 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -7.568 -1.019 -7.606 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.462 1.379 -10.434 1.00 0.00 H new ATOM 0 HZ PHE A 567 -7.201 -0.291 -9.930 1.00 0.00 H new ATOM 61 N MET A 568 -4.703 3.633 -2.901 1.00 0.00 N ATOM 62 CA MET A 568 -3.984 4.071 -1.710 1.00 0.00 C ATOM 63 C MET A 568 -4.366 3.232 -0.495 1.00 0.00 C ATOM 64 O MET A 568 -5.538 2.916 -0.289 1.00 0.00 O ATOM 65 CB MET A 568 -4.275 5.547 -1.434 1.00 0.00 C ATOM 66 CG MET A 568 -5.725 5.825 -1.074 1.00 0.00 C ATOM 67 SD MET A 568 -6.249 7.489 -1.532 1.00 0.00 S ATOM 68 CE MET A 568 -6.931 8.068 0.019 1.00 0.00 C ATOM 0 H MET A 568 -5.717 3.604 -2.796 1.00 0.00 H new ATOM 0 HA MET A 568 -2.918 3.940 -1.893 1.00 0.00 H new ATOM 0 HB2 MET A 568 -3.636 5.889 -0.620 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.010 6.132 -2.315 1.00 0.00 H new ATOM 0 HG2 MET A 568 -6.365 5.097 -1.572 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.862 5.688 -0.001 1.00 0.00 H new ATOM 0 HE1 MET A 568 -7.298 9.087 -0.103 1.00 0.00 H new ATOM 0 HE2 MET A 568 -7.754 7.419 0.319 1.00 0.00 H new ATOM 0 HE3 MET A 568 -6.157 8.051 0.786 1.00 0.00 H new ATOM 78 N CYS A 569 -3.368 2.880 0.310 1.00 0.00 N ATOM 79 CA CYS A 569 -3.598 2.085 1.511 1.00 0.00 C ATOM 80 C CYS A 569 -4.566 2.815 2.447 1.00 0.00 C ATOM 81 O CYS A 569 -4.488 4.033 2.604 1.00 0.00 O ATOM 82 CB CYS A 569 -2.253 1.778 2.194 1.00 0.00 C ATOM 83 SG CYS A 569 -1.890 2.757 3.670 1.00 0.00 S ATOM 0 H CYS A 569 -2.393 3.133 0.152 1.00 0.00 H new ATOM 0 HA CYS A 569 -4.060 1.135 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -2.236 0.723 2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.453 1.934 1.470 1.00 0.00 H new ATOM 88 N THR A 570 -5.498 2.071 3.038 1.00 0.00 N ATOM 89 CA THR A 570 -6.500 2.664 3.923 1.00 0.00 C ATOM 90 C THR A 570 -6.108 2.582 5.399 1.00 0.00 C ATOM 91 O THR A 570 -6.968 2.660 6.275 1.00 0.00 O ATOM 92 CB THR A 570 -7.851 1.980 3.711 1.00 0.00 C ATOM 93 OG1 THR A 570 -7.804 0.632 4.144 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.300 1.984 2.266 1.00 0.00 C ATOM 0 H THR A 570 -5.581 1.061 2.922 1.00 0.00 H new ATOM 0 HA THR A 570 -6.568 3.721 3.665 1.00 0.00 H new ATOM 0 HB THR A 570 -8.565 2.557 4.299 1.00 0.00 H new ATOM 0 HG1 THR A 570 -8.678 0.212 4.002 1.00 0.00 H new ATOM 0 HG21 THR A 570 -9.265 1.484 2.183 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.393 3.012 1.917 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.566 1.459 1.655 1.00 0.00 H new ATOM 102 N TRP A 571 -4.817 2.427 5.676 1.00 0.00 N ATOM 103 CA TRP A 571 -4.343 2.341 7.056 1.00 0.00 C ATOM 104 C TRP A 571 -4.854 3.515 7.890 1.00 0.00 C ATOM 105 O TRP A 571 -5.578 4.377 7.391 1.00 0.00 O ATOM 106 CB TRP A 571 -2.816 2.300 7.098 1.00 0.00 C ATOM 107 CG TRP A 571 -2.268 0.908 7.131 1.00 0.00 C ATOM 108 CD1 TRP A 571 -1.273 0.438 7.938 1.00 0.00 C ATOM 109 CD2 TRP A 571 -2.686 -0.196 6.321 1.00 0.00 C ATOM 110 NE1 TRP A 571 -1.050 -0.894 7.682 1.00 0.00 N ATOM 111 CE2 TRP A 571 -1.904 -1.305 6.692 1.00 0.00 C ATOM 112 CE3 TRP A 571 -3.647 -0.355 5.317 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -2.055 -2.553 6.095 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -3.794 -1.592 4.727 1.00 0.00 C ATOM 115 CH2 TRP A 571 -3.004 -2.675 5.117 1.00 0.00 C ATOM 0 H TRP A 571 -4.084 2.359 4.970 1.00 0.00 H new ATOM 0 HA TRP A 571 -4.736 1.418 7.484 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -2.420 2.820 6.225 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -2.468 2.842 7.977 1.00 0.00 H new ATOM 0 HD1 TRP A 571 -0.739 1.026 8.670 1.00 0.00 H new ATOM 0 HE1 TRP A 571 -0.361 -1.481 8.152 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -4.263 0.477 5.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 -1.446 -3.394 6.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -4.532 -1.726 3.950 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -3.145 -3.631 4.636 1.00 0.00 H new ATOM 126 N SER A 572 -4.476 3.537 9.164 1.00 0.00 N ATOM 127 CA SER A 572 -4.900 4.598 10.072 1.00 0.00 C ATOM 128 C SER A 572 -4.439 5.968 9.583 1.00 0.00 C ATOM 129 O SER A 572 -5.218 6.920 9.557 1.00 0.00 O ATOM 130 CB SER A 572 -4.355 4.339 11.478 1.00 0.00 C ATOM 131 OG SER A 572 -2.949 4.504 11.519 1.00 0.00 O ATOM 0 H SER A 572 -3.876 2.832 9.592 1.00 0.00 H new ATOM 0 HA SER A 572 -5.990 4.596 10.099 1.00 0.00 H new ATOM 0 HB2 SER A 572 -4.825 5.023 12.185 1.00 0.00 H new ATOM 0 HB3 SER A 572 -4.615 3.328 11.791 1.00 0.00 H new ATOM 0 HG SER A 572 -2.626 4.335 12.429 1.00 0.00 H new ATOM 137 N TYR A 573 -3.170 6.064 9.198 1.00 0.00 N ATOM 138 CA TYR A 573 -2.616 7.324 8.713 1.00 0.00 C ATOM 139 C TYR A 573 -1.302 7.097 7.973 1.00 0.00 C ATOM 140 O TYR A 573 -0.222 7.306 8.525 1.00 0.00 O ATOM 141 CB TYR A 573 -2.396 8.290 9.879 1.00 0.00 C ATOM 142 CG TYR A 573 -2.212 9.728 9.449 1.00 0.00 C ATOM 143 CD1 TYR A 573 -0.979 10.188 9.006 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.272 10.625 9.488 1.00 0.00 C ATOM 145 CE1 TYR A 573 -0.806 11.501 8.613 1.00 0.00 C ATOM 146 CE2 TYR A 573 -3.108 11.940 9.096 1.00 0.00 C ATOM 147 CZ TYR A 573 -1.873 12.373 8.659 1.00 0.00 C ATOM 148 OH TYR A 573 -1.706 13.682 8.269 1.00 0.00 O ATOM 0 H TYR A 573 -2.508 5.288 9.212 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.332 7.760 8.016 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -3.248 8.228 10.556 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.518 7.973 10.442 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -0.141 9.508 8.968 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -4.240 10.289 9.830 1.00 0.00 H new ATOM 0 HE1 TYR A 573 0.160 11.843 8.272 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -3.942 12.625 9.132 1.00 0.00 H new ATOM 0 HH TYR A 573 -2.556 14.162 8.361 1.00 0.00 H new ATOM 158 N CYS A 574 -1.404 6.669 6.720 1.00 0.00 N ATOM 159 CA CYS A 574 -0.226 6.415 5.900 1.00 0.00 C ATOM 160 C CYS A 574 0.015 7.563 4.926 1.00 0.00 C ATOM 161 O CYS A 574 1.125 8.089 4.831 1.00 0.00 O ATOM 162 CB CYS A 574 -0.397 5.104 5.132 1.00 0.00 C ATOM 163 SG CYS A 574 0.954 4.725 3.989 1.00 0.00 S ATOM 0 H CYS A 574 -2.291 6.491 6.250 1.00 0.00 H new ATOM 0 HA CYS A 574 0.640 6.336 6.557 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.491 4.287 5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.331 5.145 4.571 1.00 0.00 H new ATOM 168 N GLY A 575 -1.032 7.946 4.203 1.00 0.00 N ATOM 169 CA GLY A 575 -0.916 9.027 3.243 1.00 0.00 C ATOM 170 C GLY A 575 0.053 8.708 2.122 1.00 0.00 C ATOM 171 O GLY A 575 1.056 9.400 1.944 1.00 0.00 O ATOM 0 H GLY A 575 -1.960 7.526 4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.898 9.240 2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.587 9.931 3.756 1.00 0.00 H new ATOM 175 N LYS A 576 -0.246 7.658 1.362 1.00 0.00 N ATOM 176 CA LYS A 576 0.604 7.254 0.254 1.00 0.00 C ATOM 177 C LYS A 576 -0.200 6.511 -0.808 1.00 0.00 C ATOM 178 O LYS A 576 -0.636 5.379 -0.594 1.00 0.00 O ATOM 179 CB LYS A 576 1.752 6.376 0.755 1.00 0.00 C ATOM 180 CG LYS A 576 2.805 7.144 1.538 1.00 0.00 C ATOM 181 CD LYS A 576 4.094 6.348 1.668 1.00 0.00 C ATOM 182 CE LYS A 576 5.016 6.580 0.481 1.00 0.00 C ATOM 183 NZ LYS A 576 6.419 6.836 0.910 1.00 0.00 N ATOM 0 H LYS A 576 -1.071 7.074 1.496 1.00 0.00 H new ATOM 0 HA LYS A 576 1.019 8.155 -0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.346 5.586 1.386 1.00 0.00 H new ATOM 0 HB3 LYS A 576 2.227 5.891 -0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 576 3.010 8.092 1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 576 2.421 7.381 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 576 4.606 6.631 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 576 3.861 5.286 1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.990 5.710 -0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.653 7.428 -0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 7.016 6.989 0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 6.448 7.681 1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 6.774 6.016 1.443 1.00 0.00 H new ATOM 197 N ARG A 577 -0.393 7.157 -1.953 1.00 0.00 N ATOM 198 CA ARG A 577 -1.144 6.561 -3.051 1.00 0.00 C ATOM 199 C ARG A 577 -0.223 5.769 -3.973 1.00 0.00 C ATOM 200 O ARG A 577 0.983 6.011 -4.018 1.00 0.00 O ATOM 201 CB ARG A 577 -1.872 7.648 -3.845 1.00 0.00 C ATOM 202 CG ARG A 577 -3.044 8.262 -3.097 1.00 0.00 C ATOM 203 CD ARG A 577 -3.077 9.775 -3.250 1.00 0.00 C ATOM 204 NE ARG A 577 -1.885 10.409 -2.692 1.00 0.00 N ATOM 205 CZ ARG A 577 -1.628 10.489 -1.388 1.00 0.00 C ATOM 206 NH1 ARG A 577 -2.479 9.981 -0.505 1.00 0.00 N ATOM 207 NH2 ARG A 577 -0.519 11.080 -0.966 1.00 0.00 N ATOM 0 H ARG A 577 -0.039 8.094 -2.145 1.00 0.00 H new ATOM 0 HA ARG A 577 -1.879 5.876 -2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.163 8.435 -4.103 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.232 7.223 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.976 7.838 -3.470 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.977 8.004 -2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.162 10.031 -4.306 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -3.963 10.170 -2.754 1.00 0.00 H new ATOM 0 HE ARG A 577 -1.209 10.814 -3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -3.335 9.527 -0.824 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -2.277 10.045 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 577 0.137 11.474 -1.640 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -0.322 11.141 0.033 1.00 0.00 H new ATOM 221 N PHE A 578 -0.798 4.820 -4.705 1.00 0.00 N ATOM 222 CA PHE A 578 -0.025 3.992 -5.624 1.00 0.00 C ATOM 223 C PHE A 578 -0.733 3.852 -6.965 1.00 0.00 C ATOM 224 O PHE A 578 -1.923 4.140 -7.084 1.00 0.00 O ATOM 225 CB PHE A 578 0.217 2.609 -5.021 1.00 0.00 C ATOM 226 CG PHE A 578 1.308 2.578 -3.988 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.463 3.329 -4.147 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.177 1.791 -2.858 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.464 3.294 -3.195 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.173 1.750 -1.905 1.00 0.00 C ATOM 231 CZ PHE A 578 3.319 2.502 -2.072 1.00 0.00 C ATOM 0 H PHE A 578 -1.795 4.605 -4.680 1.00 0.00 H new ATOM 0 HA PHE A 578 0.934 4.484 -5.789 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.709 2.254 -4.568 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.468 1.913 -5.822 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.581 3.948 -5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.283 1.201 -2.720 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.358 3.885 -3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.057 1.130 -1.028 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.100 2.471 -1.327 1.00 0.00 H new ATOM 241 N THR A 579 0.011 3.411 -7.973 1.00 0.00 N ATOM 242 CA THR A 579 -0.538 3.236 -9.311 1.00 0.00 C ATOM 243 C THR A 579 -1.020 1.804 -9.542 1.00 0.00 C ATOM 244 O THR A 579 -1.637 1.514 -10.567 1.00 0.00 O ATOM 245 CB THR A 579 0.511 3.600 -10.360 1.00 0.00 C ATOM 246 OG1 THR A 579 1.188 4.791 -10.001 1.00 0.00 O ATOM 247 CG2 THR A 579 -0.069 3.801 -11.744 1.00 0.00 C ATOM 0 H THR A 579 0.998 3.168 -7.888 1.00 0.00 H new ATOM 0 HA THR A 579 -1.397 3.900 -9.404 1.00 0.00 H new ATOM 0 HB THR A 579 1.194 2.751 -10.390 1.00 0.00 H new ATOM 0 HG1 THR A 579 1.857 5.006 -10.685 1.00 0.00 H new ATOM 0 HG21 THR A 579 0.730 4.057 -12.440 1.00 0.00 H new ATOM 0 HG22 THR A 579 -0.555 2.882 -12.072 1.00 0.00 H new ATOM 0 HG23 THR A 579 -0.800 4.609 -11.718 1.00 0.00 H new ATOM 255 N ARG A 580 -0.736 0.908 -8.599 1.00 0.00 N ATOM 256 CA ARG A 580 -1.150 -0.483 -8.735 1.00 0.00 C ATOM 257 C ARG A 580 -1.518 -1.080 -7.383 1.00 0.00 C ATOM 258 O ARG A 580 -0.836 -0.849 -6.384 1.00 0.00 O ATOM 259 CB ARG A 580 -0.036 -1.306 -9.383 1.00 0.00 C ATOM 260 CG ARG A 580 0.345 -0.826 -10.774 1.00 0.00 C ATOM 261 CD ARG A 580 -0.753 -1.114 -11.784 1.00 0.00 C ATOM 262 NE ARG A 580 -0.985 -2.547 -11.948 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.141 -3.369 -12.568 1.00 0.00 C ATOM 264 NH1 ARG A 580 0.991 -2.905 -13.082 1.00 0.00 N ATOM 265 NH2 ARG A 580 -0.431 -4.659 -12.674 1.00 0.00 N ATOM 0 H ARG A 580 -0.226 1.119 -7.741 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.033 -0.511 -9.373 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.846 -1.276 -8.743 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.352 -2.348 -9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 580 0.545 0.245 -10.748 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.267 -1.315 -11.089 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.676 -0.632 -11.463 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -0.484 -0.678 -12.746 1.00 0.00 H new ATOM 0 HE ARG A 580 -1.844 -2.941 -11.565 1.00 0.00 H new ATOM 0 HH11 ARG A 580 1.218 -1.914 -13.003 1.00 0.00 H new ATOM 0 HH12 ARG A 580 1.634 -3.540 -13.556 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -1.300 -5.020 -12.281 1.00 0.00 H new ATOM 0 HH22 ARG A 580 0.215 -5.290 -13.149 1.00 0.00 H new ATOM 279 N SER A 581 -2.597 -1.855 -7.360 1.00 0.00 N ATOM 280 CA SER A 581 -3.052 -2.491 -6.132 1.00 0.00 C ATOM 281 C SER A 581 -1.958 -3.382 -5.554 1.00 0.00 C ATOM 282 O SER A 581 -1.801 -3.480 -4.338 1.00 0.00 O ATOM 283 CB SER A 581 -4.314 -3.314 -6.394 1.00 0.00 C ATOM 284 OG SER A 581 -5.482 -2.547 -6.154 1.00 0.00 O ATOM 0 H SER A 581 -3.172 -2.057 -8.178 1.00 0.00 H new ATOM 0 HA SER A 581 -3.285 -1.710 -5.408 1.00 0.00 H new ATOM 0 HB2 SER A 581 -4.313 -3.669 -7.425 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.316 -4.196 -5.754 1.00 0.00 H new ATOM 0 HG SER A 581 -5.524 -1.806 -6.794 1.00 0.00 H new ATOM 290 N ASP A 582 -1.198 -4.023 -6.440 1.00 0.00 N ATOM 291 CA ASP A 582 -0.111 -4.905 -6.025 1.00 0.00 C ATOM 292 C ASP A 582 0.827 -4.190 -5.061 1.00 0.00 C ATOM 293 O ASP A 582 1.381 -4.802 -4.148 1.00 0.00 O ATOM 294 CB ASP A 582 0.670 -5.392 -7.246 1.00 0.00 C ATOM 295 CG ASP A 582 0.189 -6.742 -7.741 1.00 0.00 C ATOM 296 OD1 ASP A 582 -0.950 -7.127 -7.401 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.951 -7.414 -8.467 1.00 0.00 O ATOM 0 H ASP A 582 -1.316 -3.947 -7.450 1.00 0.00 H new ATOM 0 HA ASP A 582 -0.546 -5.764 -5.513 1.00 0.00 H new ATOM 0 HB2 ASP A 582 0.577 -4.660 -8.048 1.00 0.00 H new ATOM 0 HB3 ASP A 582 1.729 -5.457 -6.994 1.00 0.00 H new ATOM 302 N GLU A 583 0.990 -2.888 -5.264 1.00 0.00 N ATOM 303 CA GLU A 583 1.849 -2.084 -4.405 1.00 0.00 C ATOM 304 C GLU A 583 1.384 -2.158 -2.971 1.00 0.00 C ATOM 305 O GLU A 583 2.146 -2.512 -2.079 1.00 0.00 O ATOM 306 CB GLU A 583 1.834 -0.629 -4.857 1.00 0.00 C ATOM 307 CG GLU A 583 3.145 0.102 -4.610 1.00 0.00 C ATOM 308 CD GLU A 583 4.336 -0.614 -5.215 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.442 -0.644 -6.459 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.164 -1.144 -4.445 1.00 0.00 O ATOM 0 H GLU A 583 0.539 -2.367 -6.016 1.00 0.00 H new ATOM 0 HA GLU A 583 2.862 -2.479 -4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.602 -0.591 -5.921 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.032 -0.105 -4.337 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.080 1.107 -5.027 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.299 0.211 -3.536 1.00 0.00 H new ATOM 317 N LEU A 584 0.129 -1.815 -2.759 1.00 0.00 N ATOM 318 CA LEU A 584 -0.436 -1.832 -1.421 1.00 0.00 C ATOM 319 C LEU A 584 -0.314 -3.207 -0.784 1.00 0.00 C ATOM 320 O LEU A 584 -0.078 -3.318 0.415 1.00 0.00 O ATOM 321 CB LEU A 584 -1.898 -1.387 -1.452 1.00 0.00 C ATOM 322 CG LEU A 584 -2.137 -0.005 -2.059 1.00 0.00 C ATOM 323 CD1 LEU A 584 -3.602 0.173 -2.424 1.00 0.00 C ATOM 324 CD2 LEU A 584 -1.688 1.081 -1.095 1.00 0.00 C ATOM 0 H LEU A 584 -0.518 -1.522 -3.491 1.00 0.00 H new ATOM 0 HA LEU A 584 0.133 -1.130 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -2.474 -2.120 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -2.286 -1.393 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.547 0.079 -2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -3.752 1.163 -2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -3.891 -0.586 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -4.215 0.070 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -1.865 2.060 -1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -2.252 0.999 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -0.625 0.964 -0.885 1.00 0.00 H new ATOM 336 N GLN A 585 -0.457 -4.255 -1.583 1.00 0.00 N ATOM 337 CA GLN A 585 -0.340 -5.606 -1.060 1.00 0.00 C ATOM 338 C GLN A 585 1.039 -5.807 -0.447 1.00 0.00 C ATOM 339 O GLN A 585 1.168 -6.166 0.723 1.00 0.00 O ATOM 340 CB GLN A 585 -0.580 -6.634 -2.168 1.00 0.00 C ATOM 341 CG GLN A 585 -2.008 -7.155 -2.215 1.00 0.00 C ATOM 342 CD GLN A 585 -2.630 -7.037 -3.593 1.00 0.00 C ATOM 343 OE1 GLN A 585 -3.268 -7.970 -4.080 1.00 0.00 O ATOM 344 NE2 GLN A 585 -2.446 -5.886 -4.230 1.00 0.00 N ATOM 0 H GLN A 585 -0.652 -4.197 -2.583 1.00 0.00 H new ATOM 0 HA GLN A 585 -1.097 -5.748 -0.289 1.00 0.00 H new ATOM 0 HB2 GLN A 585 -0.334 -6.184 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 585 0.100 -7.474 -2.027 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -2.019 -8.200 -1.904 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -2.616 -6.602 -1.498 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.910 -5.139 -3.789 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -2.841 -5.749 -5.161 1.00 0.00 H new ATOM 353 N ARG A 586 2.068 -5.571 -1.251 1.00 0.00 N ATOM 354 CA ARG A 586 3.443 -5.719 -0.802 1.00 0.00 C ATOM 355 C ARG A 586 3.868 -4.602 0.149 1.00 0.00 C ATOM 356 O ARG A 586 4.525 -4.861 1.158 1.00 0.00 O ATOM 357 CB ARG A 586 4.388 -5.771 -1.994 1.00 0.00 C ATOM 358 CG ARG A 586 4.490 -4.458 -2.755 1.00 0.00 C ATOM 359 CD ARG A 586 5.259 -4.627 -4.056 1.00 0.00 C ATOM 360 NE ARG A 586 6.495 -5.383 -3.867 1.00 0.00 N ATOM 361 CZ ARG A 586 7.152 -5.989 -4.854 1.00 0.00 C ATOM 362 NH1 ARG A 586 6.698 -5.927 -6.100 1.00 0.00 N ATOM 363 NH2 ARG A 586 8.267 -6.657 -4.595 1.00 0.00 N ATOM 0 H ARG A 586 1.973 -5.275 -2.222 1.00 0.00 H new ATOM 0 HA ARG A 586 3.498 -6.658 -0.251 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.381 -6.057 -1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 586 4.053 -6.551 -2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 586 3.490 -4.081 -2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.985 -3.713 -2.132 1.00 0.00 H new ATOM 0 HD2 ARG A 586 4.630 -5.137 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.494 -3.646 -4.469 1.00 0.00 H new ATOM 0 HE ARG A 586 6.877 -5.451 -2.924 1.00 0.00 H new ATOM 0 HH11 ARG A 586 5.841 -5.413 -6.306 1.00 0.00 H new ATOM 0 HH12 ARG A 586 7.206 -6.393 -6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 586 8.622 -6.707 -3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 586 8.771 -7.121 -5.351 1.00 0.00 H new ATOM 377 N HIS A 587 3.508 -3.356 -0.168 1.00 0.00 N ATOM 378 CA HIS A 587 3.883 -2.234 0.682 1.00 0.00 C ATOM 379 C HIS A 587 3.257 -2.406 2.056 1.00 0.00 C ATOM 380 O HIS A 587 3.951 -2.389 3.072 1.00 0.00 O ATOM 381 CB HIS A 587 3.475 -0.898 0.044 1.00 0.00 C ATOM 382 CG HIS A 587 2.775 0.040 0.976 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.409 1.021 1.704 1.00 0.00 N ATOM 384 CD2 HIS A 587 1.461 0.130 1.286 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.479 1.664 2.422 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.276 1.163 2.204 1.00 0.00 N ATOM 0 H HIS A 587 2.966 -3.105 -0.995 1.00 0.00 H new ATOM 0 HA HIS A 587 4.967 -2.218 0.792 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.367 -0.407 -0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 587 2.825 -1.099 -0.807 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.409 1.222 1.698 1.00 0.00 H new ATOM 0 HD2 HIS A 587 0.679 -0.499 0.886 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.686 2.485 3.092 1.00 0.00 H new ATOM 394 N LYS A 588 1.943 -2.607 2.081 1.00 0.00 N ATOM 395 CA LYS A 588 1.249 -2.821 3.339 1.00 0.00 C ATOM 396 C LYS A 588 1.855 -4.034 4.039 1.00 0.00 C ATOM 397 O LYS A 588 1.879 -4.123 5.266 1.00 0.00 O ATOM 398 CB LYS A 588 -0.252 -3.024 3.107 1.00 0.00 C ATOM 399 CG LYS A 588 -0.654 -4.463 2.813 1.00 0.00 C ATOM 400 CD LYS A 588 -2.108 -4.560 2.378 1.00 0.00 C ATOM 401 CE LYS A 588 -2.840 -5.666 3.121 1.00 0.00 C ATOM 402 NZ LYS A 588 -4.313 -5.594 2.917 1.00 0.00 N ATOM 0 H LYS A 588 1.347 -2.626 1.254 1.00 0.00 H new ATOM 0 HA LYS A 588 1.367 -1.940 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 588 -0.793 -2.681 3.989 1.00 0.00 H new ATOM 0 HB3 LYS A 588 -0.567 -2.394 2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.012 -4.868 2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 588 -0.498 -5.074 3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -2.607 -3.608 2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -2.156 -4.747 1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.474 -6.635 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.618 -5.596 4.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -4.774 -6.365 3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -4.667 -4.680 3.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -4.528 -5.686 1.904 1.00 0.00 H new ATOM 416 N ARG A 589 2.355 -4.962 3.223 1.00 0.00 N ATOM 417 CA ARG A 589 2.984 -6.179 3.718 1.00 0.00 C ATOM 418 C ARG A 589 4.081 -5.850 4.726 1.00 0.00 C ATOM 419 O ARG A 589 4.330 -6.611 5.662 1.00 0.00 O ATOM 420 CB ARG A 589 3.570 -6.984 2.557 1.00 0.00 C ATOM 421 CG ARG A 589 3.286 -8.475 2.647 1.00 0.00 C ATOM 422 CD ARG A 589 1.826 -8.785 2.355 1.00 0.00 C ATOM 423 NE ARG A 589 1.188 -9.500 3.458 1.00 0.00 N ATOM 424 CZ ARG A 589 0.002 -10.098 3.367 1.00 0.00 C ATOM 425 NH1 ARG A 589 -0.677 -10.073 2.227 1.00 0.00 N ATOM 426 NH2 ARG A 589 -0.506 -10.725 4.419 1.00 0.00 N ATOM 0 H ARG A 589 2.334 -4.889 2.206 1.00 0.00 H new ATOM 0 HA ARG A 589 2.221 -6.776 4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 589 3.166 -6.601 1.620 1.00 0.00 H new ATOM 0 HB3 ARG A 589 4.648 -6.829 2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 589 3.921 -9.010 1.941 1.00 0.00 H new ATOM 0 HG3 ARG A 589 3.543 -8.836 3.643 1.00 0.00 H new ATOM 0 HD2 ARG A 589 1.289 -7.856 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 589 1.757 -9.383 1.447 1.00 0.00 H new ATOM 0 HE ARG A 589 1.680 -9.544 4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 589 -0.291 -9.594 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 589 -1.585 -10.533 2.164 1.00 0.00 H new ATOM 0 HH21 ARG A 589 0.012 -10.749 5.297 1.00 0.00 H new ATOM 0 HH22 ARG A 589 -1.415 -11.183 4.350 1.00 0.00 H new ATOM 440 N THR A 590 4.734 -4.708 4.525 1.00 0.00 N ATOM 441 CA THR A 590 5.807 -4.270 5.410 1.00 0.00 C ATOM 442 C THR A 590 5.374 -3.066 6.247 1.00 0.00 C ATOM 443 O THR A 590 6.210 -2.364 6.814 1.00 0.00 O ATOM 444 CB THR A 590 7.053 -3.917 4.595 1.00 0.00 C ATOM 445 OG1 THR A 590 6.726 -3.739 3.228 1.00 0.00 O ATOM 446 CG2 THR A 590 8.138 -4.969 4.673 1.00 0.00 C ATOM 0 H THR A 590 4.537 -4.069 3.755 1.00 0.00 H new ATOM 0 HA THR A 590 6.041 -5.091 6.087 1.00 0.00 H new ATOM 0 HB THR A 590 7.431 -2.994 5.034 1.00 0.00 H new ATOM 0 HG1 THR A 590 7.536 -3.512 2.725 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.992 -4.656 4.073 1.00 0.00 H new ATOM 0 HG22 THR A 590 8.449 -5.094 5.710 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.755 -5.916 4.292 1.00 0.00 H new ATOM 454 N HIS A 591 4.067 -2.833 6.321 1.00 0.00 N ATOM 455 CA HIS A 591 3.533 -1.715 7.089 1.00 0.00 C ATOM 456 C HIS A 591 3.477 -2.059 8.574 1.00 0.00 C ATOM 457 O HIS A 591 4.175 -1.455 9.389 1.00 0.00 O ATOM 458 CB HIS A 591 2.138 -1.342 6.582 1.00 0.00 C ATOM 459 CG HIS A 591 2.024 0.080 6.131 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.680 1.132 6.730 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.307 0.616 5.111 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.347 2.251 6.071 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.517 1.991 5.079 1.00 0.00 N ATOM 0 H HIS A 591 3.359 -3.404 5.859 1.00 0.00 H new ATOM 0 HA HIS A 591 4.197 -0.861 6.957 1.00 0.00 H new ATOM 0 HB2 HIS A 591 1.874 -1.999 5.753 1.00 0.00 H new ATOM 0 HB3 HIS A 591 1.412 -1.522 7.375 1.00 0.00 H new ATOM 0 HD1 HIS A 591 3.307 1.071 7.532 1.00 0.00 H new ATOM 0 HD2 HIS A 591 0.674 0.063 4.432 1.00 0.00 H new ATOM 0 HE1 HIS A 591 2.711 3.237 6.320 1.00 0.00 H new ATOM 471 N THR A 592 2.645 -3.036 8.918 1.00 0.00 N ATOM 472 CA THR A 592 2.501 -3.465 10.304 1.00 0.00 C ATOM 473 C THR A 592 3.668 -4.356 10.717 1.00 0.00 C ATOM 474 O THR A 592 4.078 -4.363 11.878 1.00 0.00 O ATOM 475 CB THR A 592 1.180 -4.211 10.497 1.00 0.00 C ATOM 476 OG1 THR A 592 1.114 -4.789 11.788 1.00 0.00 O ATOM 477 CG2 THR A 592 0.965 -5.318 9.487 1.00 0.00 C ATOM 0 H THR A 592 2.060 -3.546 8.256 1.00 0.00 H new ATOM 0 HA THR A 592 2.501 -2.577 10.936 1.00 0.00 H new ATOM 0 HB THR A 592 0.402 -3.460 10.361 1.00 0.00 H new ATOM 0 HG1 THR A 592 0.261 -5.260 11.892 1.00 0.00 H new ATOM 0 HG21 THR A 592 0.010 -5.806 9.680 1.00 0.00 H new ATOM 0 HG22 THR A 592 0.960 -4.897 8.481 1.00 0.00 H new ATOM 0 HG23 THR A 592 1.770 -6.048 9.571 1.00 0.00 H new ATOM 485 N GLY A 593 4.199 -5.105 9.756 1.00 0.00 N ATOM 486 CA GLY A 593 5.315 -5.990 10.034 1.00 0.00 C ATOM 487 C GLY A 593 6.434 -5.843 9.023 1.00 0.00 C ATOM 488 O GLY A 593 6.544 -4.815 8.354 1.00 0.00 O ATOM 0 H GLY A 593 3.876 -5.115 8.789 1.00 0.00 H new ATOM 0 HA2 GLY A 593 5.701 -5.781 11.032 1.00 0.00 H new ATOM 0 HA3 GLY A 593 4.965 -7.022 10.037 1.00 0.00 H new ATOM 492 N GLU A 594 7.267 -6.872 8.909 1.00 0.00 N ATOM 493 CA GLU A 594 8.383 -6.850 7.971 1.00 0.00 C ATOM 494 C GLU A 594 8.674 -8.250 7.438 1.00 0.00 C ATOM 495 O GLU A 594 9.183 -9.107 8.161 1.00 0.00 O ATOM 496 CB GLU A 594 9.632 -6.275 8.644 1.00 0.00 C ATOM 497 CG GLU A 594 9.926 -4.836 8.252 1.00 0.00 C ATOM 498 CD GLU A 594 11.208 -4.697 7.455 1.00 0.00 C ATOM 499 OE1 GLU A 594 11.295 -5.293 6.361 1.00 0.00 O ATOM 500 OE2 GLU A 594 12.126 -3.992 7.925 1.00 0.00 O ATOM 0 H GLU A 594 7.190 -7.731 9.454 1.00 0.00 H new ATOM 0 HA GLU A 594 8.107 -6.212 7.131 1.00 0.00 H new ATOM 0 HB2 GLU A 594 9.510 -6.331 9.726 1.00 0.00 H new ATOM 0 HB3 GLU A 594 10.491 -6.895 8.388 1.00 0.00 H new ATOM 0 HG2 GLU A 594 9.094 -4.446 7.665 1.00 0.00 H new ATOM 0 HG3 GLU A 594 9.995 -4.225 9.152 1.00 0.00 H new ATOM 507 N LYS A 595 8.349 -8.474 6.169 1.00 0.00 N ATOM 508 CA LYS A 595 8.577 -9.769 5.538 1.00 0.00 C ATOM 509 C LYS A 595 9.994 -9.861 4.983 1.00 0.00 C ATOM 510 O LYS A 595 10.243 -9.288 3.901 1.00 0.00 O ATOM 511 CB LYS A 595 7.561 -10.000 4.418 1.00 0.00 C ATOM 512 CG LYS A 595 7.377 -11.466 4.058 1.00 0.00 C ATOM 513 CD LYS A 595 6.121 -12.042 4.690 1.00 0.00 C ATOM 514 CE LYS A 595 5.422 -13.014 3.753 1.00 0.00 C ATOM 515 NZ LYS A 595 4.443 -13.874 4.474 1.00 0.00 N ATOM 516 OXT LYS A 595 10.843 -10.505 5.634 1.00 0.00 O ATOM 0 H LYS A 595 7.927 -7.775 5.557 1.00 0.00 H new ATOM 0 HA LYS A 595 8.453 -10.542 6.296 1.00 0.00 H new ATOM 0 HB2 LYS A 595 6.599 -9.585 4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 595 7.880 -9.454 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 595 7.321 -11.571 2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 595 8.246 -12.035 4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 595 6.380 -12.552 5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 595 5.439 -11.232 4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 595 4.908 -12.457 2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 595 6.165 -13.643 3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 3.988 -14.522 3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 4.937 -14.425 5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 3.719 -13.276 4.921 1.00 0.00 H new TER 530 LYS A 595 HETATM 531 ZN ZN A 100 0.411 2.513 3.473 1.00 0.00 ZN