USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 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= 0.0365 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 -95:sc= 0.265 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.55 F(o=-3.4!,f=-2.5) USER MOD Single : A 588 LYS NZ :NH3+ 166:sc= -0.495 (180deg=-0.827) USER MOD Single : A 590 THR OG1 : rot -23:sc= 0.0919 USER MOD Single : A 592 THR OG1 : rot 180:sc= 0 USER MOD Single : A 595 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0225) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 565 -5.256 3.258 -10.309 1.00 0.00 N ATOM 2 CA ARG A 565 -5.796 4.514 -9.721 1.00 0.00 C ATOM 3 C ARG A 565 -6.466 4.271 -8.366 1.00 0.00 C ATOM 4 O ARG A 565 -6.234 5.019 -7.417 1.00 0.00 O ATOM 5 CB ARG A 565 -6.792 5.133 -10.706 1.00 0.00 C ATOM 6 CG ARG A 565 -6.154 5.569 -12.014 1.00 0.00 C ATOM 7 CD ARG A 565 -6.613 6.960 -12.424 1.00 0.00 C ATOM 8 NE ARG A 565 -5.660 7.992 -12.022 1.00 0.00 N ATOM 9 CZ ARG A 565 -5.963 9.284 -11.925 1.00 0.00 C ATOM 10 NH1 ARG A 565 -7.192 9.708 -12.197 1.00 0.00 N ATOM 11 NH2 ARG A 565 -5.036 10.156 -11.552 1.00 0.00 N ATOM 0 HA ARG A 565 -4.966 5.199 -9.546 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -7.580 4.410 -10.918 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -7.268 5.994 -10.237 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -5.069 5.559 -11.911 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -6.407 4.856 -12.798 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -6.748 6.993 -13.505 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -7.584 7.168 -11.975 1.00 0.00 H new ATOM 0 HE ARG A 565 -4.706 7.705 -11.803 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -7.910 9.042 -12.482 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -7.418 10.700 -12.121 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -4.091 9.836 -11.340 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -5.268 11.146 -11.478 1.00 0.00 H new ATOM 27 N PRO A 566 -7.313 3.227 -8.249 1.00 0.00 N ATOM 28 CA PRO A 566 -8.006 2.919 -6.997 1.00 0.00 C ATOM 29 C PRO A 566 -7.155 2.098 -6.030 1.00 0.00 C ATOM 30 O PRO A 566 -7.640 1.148 -5.416 1.00 0.00 O ATOM 31 CB PRO A 566 -9.207 2.108 -7.472 1.00 0.00 C ATOM 32 CG PRO A 566 -8.710 1.383 -8.677 1.00 0.00 C ATOM 33 CD PRO A 566 -7.674 2.274 -9.319 1.00 0.00 C ATOM 0 HA PRO A 566 -8.261 3.819 -6.438 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.548 1.415 -6.703 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -10.051 2.753 -7.716 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -8.277 0.422 -8.400 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.526 1.177 -9.369 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -6.808 1.703 -9.654 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -8.075 2.787 -10.193 1.00 0.00 H new ATOM 41 N PHE A 567 -5.891 2.479 -5.892 1.00 0.00 N ATOM 42 CA PHE A 567 -4.974 1.788 -4.991 1.00 0.00 C ATOM 43 C PHE A 567 -4.268 2.788 -4.082 1.00 0.00 C ATOM 44 O PHE A 567 -3.356 3.492 -4.514 1.00 0.00 O ATOM 45 CB PHE A 567 -3.940 0.986 -5.784 1.00 0.00 C ATOM 46 CG PHE A 567 -4.515 0.252 -6.960 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.243 -0.913 -6.779 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.324 0.726 -8.247 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.772 -1.591 -7.860 1.00 0.00 C ATOM 50 CE2 PHE A 567 -4.850 0.052 -9.333 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.575 -1.108 -9.139 1.00 0.00 C ATOM 0 H PHE A 567 -5.476 3.264 -6.393 1.00 0.00 H new ATOM 0 HA PHE A 567 -5.555 1.099 -4.377 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.161 1.662 -6.135 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.462 0.268 -5.118 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.399 -1.295 -5.781 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -3.758 1.632 -8.404 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -6.339 -2.497 -7.705 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -4.694 0.432 -10.332 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.987 -1.636 -9.986 1.00 0.00 H new ATOM 61 N MET A 568 -4.699 2.858 -2.827 1.00 0.00 N ATOM 62 CA MET A 568 -4.103 3.788 -1.876 1.00 0.00 C ATOM 63 C MET A 568 -4.111 3.224 -0.458 1.00 0.00 C ATOM 64 O MET A 568 -5.163 3.125 0.174 1.00 0.00 O ATOM 65 CB MET A 568 -4.856 5.120 -1.907 1.00 0.00 C ATOM 66 CG MET A 568 -5.145 5.624 -3.312 1.00 0.00 C ATOM 67 SD MET A 568 -6.159 7.115 -3.320 1.00 0.00 S ATOM 68 CE MET A 568 -6.864 7.037 -4.964 1.00 0.00 C ATOM 0 H MET A 568 -5.453 2.286 -2.447 1.00 0.00 H new ATOM 0 HA MET A 568 -3.065 3.945 -2.170 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.798 5.008 -1.370 1.00 0.00 H new ATOM 0 HB3 MET A 568 -4.272 5.870 -1.374 1.00 0.00 H new ATOM 0 HG2 MET A 568 -4.203 5.827 -3.822 1.00 0.00 H new ATOM 0 HG3 MET A 568 -5.651 4.842 -3.877 1.00 0.00 H new ATOM 0 HE1 MET A 568 -7.518 7.895 -5.121 1.00 0.00 H new ATOM 0 HE2 MET A 568 -6.064 7.050 -5.704 1.00 0.00 H new ATOM 0 HE3 MET A 568 -7.440 6.118 -5.070 1.00 0.00 H new ATOM 78 N CYS A 569 -2.930 2.867 0.042 1.00 0.00 N ATOM 79 CA CYS A 569 -2.806 2.329 1.390 1.00 0.00 C ATOM 80 C CYS A 569 -3.099 3.414 2.420 1.00 0.00 C ATOM 81 O CYS A 569 -2.322 4.354 2.584 1.00 0.00 O ATOM 82 CB CYS A 569 -1.402 1.758 1.613 1.00 0.00 C ATOM 83 SG CYS A 569 -1.042 1.299 3.327 1.00 0.00 S ATOM 0 H CYS A 569 -2.049 2.941 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.532 1.525 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.276 0.879 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -0.668 2.494 1.285 1.00 0.00 H new ATOM 88 N THR A 570 -4.226 3.281 3.107 1.00 0.00 N ATOM 89 CA THR A 570 -4.619 4.254 4.116 1.00 0.00 C ATOM 90 C THR A 570 -3.998 3.926 5.469 1.00 0.00 C ATOM 91 O THR A 570 -3.711 4.825 6.259 1.00 0.00 O ATOM 92 CB THR A 570 -6.143 4.302 4.240 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.689 2.996 4.216 1.00 0.00 O ATOM 94 CG2 THR A 570 -6.808 5.099 3.139 1.00 0.00 C ATOM 0 H THR A 570 -4.883 2.510 2.984 1.00 0.00 H new ATOM 0 HA THR A 570 -4.253 5.231 3.800 1.00 0.00 H new ATOM 0 HB THR A 570 -6.340 4.795 5.192 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.664 3.048 4.298 1.00 0.00 H new ATOM 0 HG21 THR A 570 -7.888 5.093 3.287 1.00 0.00 H new ATOM 0 HG22 THR A 570 -6.444 6.126 3.163 1.00 0.00 H new ATOM 0 HG23 THR A 570 -6.571 4.653 2.173 1.00 0.00 H new ATOM 102 N TRP A 571 -3.788 2.633 5.727 1.00 0.00 N ATOM 103 CA TRP A 571 -3.199 2.177 6.989 1.00 0.00 C ATOM 104 C TRP A 571 -3.734 2.973 8.182 1.00 0.00 C ATOM 105 O TRP A 571 -4.755 3.654 8.079 1.00 0.00 O ATOM 106 CB TRP A 571 -1.673 2.280 6.919 1.00 0.00 C ATOM 107 CG TRP A 571 -1.003 0.944 6.891 1.00 0.00 C ATOM 108 CD1 TRP A 571 0.166 0.592 7.501 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.470 -0.223 6.210 1.00 0.00 C ATOM 110 NE1 TRP A 571 0.454 -0.727 7.239 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.536 -1.247 6.447 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.589 -0.498 5.422 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.690 -2.527 5.922 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.740 -1.766 4.903 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.797 -2.765 5.154 1.00 0.00 C ATOM 0 H TRP A 571 -4.018 1.881 5.077 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.483 1.135 7.137 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.392 2.841 6.028 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.312 2.845 7.778 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.775 1.252 8.101 1.00 0.00 H new ATOM 0 HE1 TRP A 571 1.271 -1.235 7.579 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -3.323 0.269 5.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.037 -3.303 6.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -3.602 -1.991 4.292 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.945 -3.748 4.732 1.00 0.00 H new ATOM 126 N SER A 572 -3.042 2.883 9.315 1.00 0.00 N ATOM 127 CA SER A 572 -3.452 3.599 10.517 1.00 0.00 C ATOM 128 C SER A 572 -3.400 5.107 10.290 1.00 0.00 C ATOM 129 O SER A 572 -4.177 5.861 10.876 1.00 0.00 O ATOM 130 CB SER A 572 -2.556 3.216 11.696 1.00 0.00 C ATOM 131 OG SER A 572 -1.187 3.389 11.374 1.00 0.00 O ATOM 0 H SER A 572 -2.197 2.322 9.425 1.00 0.00 H new ATOM 0 HA SER A 572 -4.479 3.318 10.748 1.00 0.00 H new ATOM 0 HB2 SER A 572 -2.809 3.827 12.562 1.00 0.00 H new ATOM 0 HB3 SER A 572 -2.739 2.178 11.974 1.00 0.00 H new ATOM 0 HG SER A 572 -0.636 3.139 12.145 1.00 0.00 H new ATOM 137 N TYR A 573 -2.478 5.540 9.434 1.00 0.00 N ATOM 138 CA TYR A 573 -2.324 6.958 9.127 1.00 0.00 C ATOM 139 C TYR A 573 -1.345 7.162 7.973 1.00 0.00 C ATOM 140 O TYR A 573 -0.596 8.139 7.943 1.00 0.00 O ATOM 141 CB TYR A 573 -1.847 7.721 10.366 1.00 0.00 C ATOM 142 CG TYR A 573 -2.938 8.526 11.035 1.00 0.00 C ATOM 143 CD1 TYR A 573 -3.743 9.386 10.299 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.163 8.425 12.402 1.00 0.00 C ATOM 145 CE1 TYR A 573 -4.741 10.123 10.906 1.00 0.00 C ATOM 146 CE2 TYR A 573 -4.160 9.159 13.017 1.00 0.00 C ATOM 147 CZ TYR A 573 -4.946 10.006 12.265 1.00 0.00 C ATOM 148 OH TYR A 573 -5.939 10.738 12.873 1.00 0.00 O ATOM 0 H TYR A 573 -1.827 4.929 8.941 1.00 0.00 H new ATOM 0 HA TYR A 573 -3.296 7.348 8.824 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -1.437 7.011 11.085 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -1.035 8.390 10.081 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -3.586 9.480 9.235 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -2.549 7.762 12.994 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -5.358 10.788 10.319 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -4.322 9.069 14.081 1.00 0.00 H new ATOM 0 HH TYR A 573 -5.951 10.539 13.832 1.00 0.00 H new ATOM 158 N CYS A 574 -1.359 6.233 7.022 1.00 0.00 N ATOM 159 CA CYS A 574 -0.476 6.308 5.863 1.00 0.00 C ATOM 160 C CYS A 574 -0.968 7.368 4.879 1.00 0.00 C ATOM 161 O CYS A 574 -0.206 8.234 4.451 1.00 0.00 O ATOM 162 CB CYS A 574 -0.398 4.942 5.179 1.00 0.00 C ATOM 163 SG CYS A 574 0.740 4.871 3.778 1.00 0.00 S ATOM 0 H CYS A 574 -1.973 5.419 7.031 1.00 0.00 H new ATOM 0 HA CYS A 574 0.520 6.593 6.201 1.00 0.00 H new ATOM 0 HB2 CYS A 574 -0.095 4.198 5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -1.395 4.664 4.836 1.00 0.00 H new ATOM 168 N GLY A 575 -2.250 7.296 4.537 1.00 0.00 N ATOM 169 CA GLY A 575 -2.837 8.258 3.619 1.00 0.00 C ATOM 170 C GLY A 575 -2.091 8.371 2.301 1.00 0.00 C ATOM 171 O GLY A 575 -2.227 9.369 1.594 1.00 0.00 O ATOM 0 H GLY A 575 -2.897 6.586 4.880 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -3.870 7.974 3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -2.862 9.237 4.098 1.00 0.00 H new ATOM 175 N LYS A 576 -1.307 7.353 1.962 1.00 0.00 N ATOM 176 CA LYS A 576 -0.552 7.360 0.717 1.00 0.00 C ATOM 177 C LYS A 576 -1.442 6.958 -0.454 1.00 0.00 C ATOM 178 O LYS A 576 -2.640 6.739 -0.286 1.00 0.00 O ATOM 179 CB LYS A 576 0.648 6.417 0.809 1.00 0.00 C ATOM 180 CG LYS A 576 1.805 6.982 1.618 1.00 0.00 C ATOM 181 CD LYS A 576 2.984 6.021 1.654 1.00 0.00 C ATOM 182 CE LYS A 576 4.294 6.730 1.349 1.00 0.00 C ATOM 183 NZ LYS A 576 5.387 6.295 2.262 1.00 0.00 N ATOM 0 H LYS A 576 -1.179 6.516 2.531 1.00 0.00 H new ATOM 0 HA LYS A 576 -0.189 8.374 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 576 0.327 5.477 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 576 0.997 6.187 -0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.122 7.932 1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 576 1.472 7.189 2.635 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.043 5.553 2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 576 2.825 5.222 0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.583 6.531 0.317 1.00 0.00 H new ATOM 0 HE3 LYS A 576 4.153 7.807 1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.263 6.802 2.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.123 6.508 3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.539 5.271 2.158 1.00 0.00 H new ATOM 197 N ARG A 577 -0.848 6.860 -1.640 1.00 0.00 N ATOM 198 CA ARG A 577 -1.590 6.481 -2.838 1.00 0.00 C ATOM 199 C ARG A 577 -0.668 5.820 -3.857 1.00 0.00 C ATOM 200 O ARG A 577 0.541 6.054 -3.855 1.00 0.00 O ATOM 201 CB ARG A 577 -2.260 7.708 -3.460 1.00 0.00 C ATOM 202 CG ARG A 577 -3.170 8.456 -2.501 1.00 0.00 C ATOM 203 CD ARG A 577 -3.936 9.562 -3.209 1.00 0.00 C ATOM 204 NE ARG A 577 -4.829 10.278 -2.301 1.00 0.00 N ATOM 205 CZ ARG A 577 -4.417 11.183 -1.417 1.00 0.00 C ATOM 206 NH1 ARG A 577 -3.128 11.483 -1.316 1.00 0.00 N ATOM 207 NH2 ARG A 577 -5.296 11.789 -0.630 1.00 0.00 N ATOM 0 H ARG A 577 0.144 7.038 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.359 5.765 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.489 8.388 -3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.840 7.394 -4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -3.873 7.758 -2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -2.576 8.883 -1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -3.231 10.265 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.517 9.135 -4.026 1.00 0.00 H new ATOM 0 HE ARG A 577 -5.827 10.072 -2.348 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -2.448 11.019 -1.918 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -2.818 12.178 -0.637 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -6.288 11.561 -0.703 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -4.980 12.483 0.048 1.00 0.00 H new ATOM 221 N PHE A 578 -1.242 4.992 -4.725 1.00 0.00 N ATOM 222 CA PHE A 578 -0.461 4.302 -5.744 1.00 0.00 C ATOM 223 C PHE A 578 -1.288 4.064 -7.001 1.00 0.00 C ATOM 224 O PHE A 578 -2.515 4.160 -6.980 1.00 0.00 O ATOM 225 CB PHE A 578 0.060 2.970 -5.207 1.00 0.00 C ATOM 226 CG PHE A 578 1.312 3.097 -4.386 1.00 0.00 C ATOM 227 CD1 PHE A 578 2.335 3.950 -4.775 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.466 2.359 -3.225 1.00 0.00 C ATOM 229 CE1 PHE A 578 3.486 4.061 -4.020 1.00 0.00 C ATOM 230 CE2 PHE A 578 2.614 2.467 -2.467 1.00 0.00 C ATOM 231 CZ PHE A 578 3.626 3.318 -2.864 1.00 0.00 C ATOM 0 H PHE A 578 -2.240 4.784 -4.743 1.00 0.00 H new ATOM 0 HA PHE A 578 0.385 4.938 -6.003 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -0.716 2.505 -4.600 1.00 0.00 H new ATOM 0 HB3 PHE A 578 0.252 2.301 -6.046 1.00 0.00 H new ATOM 0 HD1 PHE A 578 2.230 4.533 -5.678 1.00 0.00 H new ATOM 0 HD2 PHE A 578 0.679 1.691 -2.909 1.00 0.00 H new ATOM 0 HE1 PHE A 578 4.276 4.728 -4.333 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.721 1.886 -1.563 1.00 0.00 H new ATOM 0 HZ PHE A 578 4.525 3.403 -2.272 1.00 0.00 H new ATOM 241 N THR A 579 -0.603 3.754 -8.096 1.00 0.00 N ATOM 242 CA THR A 579 -1.266 3.503 -9.368 1.00 0.00 C ATOM 243 C THR A 579 -1.460 2.007 -9.613 1.00 0.00 C ATOM 244 O THR A 579 -2.133 1.614 -10.566 1.00 0.00 O ATOM 245 CB THR A 579 -0.459 4.115 -10.513 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.139 5.466 -10.234 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.183 4.079 -11.841 1.00 0.00 C ATOM 0 H THR A 579 0.413 3.671 -8.127 1.00 0.00 H new ATOM 0 HA THR A 579 -2.250 3.970 -9.327 1.00 0.00 H new ATOM 0 HB THR A 579 0.440 3.504 -10.592 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.379 5.840 -10.977 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.555 4.529 -12.610 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.401 3.045 -12.109 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.116 4.637 -11.762 1.00 0.00 H new ATOM 255 N ARG A 580 -0.872 1.172 -8.757 1.00 0.00 N ATOM 256 CA ARG A 580 -0.998 -0.271 -8.907 1.00 0.00 C ATOM 257 C ARG A 580 -1.161 -0.946 -7.552 1.00 0.00 C ATOM 258 O ARG A 580 -0.474 -0.604 -6.589 1.00 0.00 O ATOM 259 CB ARG A 580 0.223 -0.839 -9.632 1.00 0.00 C ATOM 260 CG ARG A 580 0.236 -0.544 -11.123 1.00 0.00 C ATOM 261 CD ARG A 580 -0.245 -1.737 -11.933 1.00 0.00 C ATOM 262 NE ARG A 580 -1.703 -1.840 -11.944 1.00 0.00 N ATOM 263 CZ ARG A 580 -2.390 -2.545 -12.841 1.00 0.00 C ATOM 264 NH1 ARG A 580 -1.756 -3.210 -13.799 1.00 0.00 N ATOM 265 NH2 ARG A 580 -3.714 -2.585 -12.779 1.00 0.00 N ATOM 0 H ARG A 580 -0.309 1.470 -7.960 1.00 0.00 H new ATOM 0 HA ARG A 580 -1.889 -0.473 -9.501 1.00 0.00 H new ATOM 0 HB2 ARG A 580 1.127 -0.429 -9.181 1.00 0.00 H new ATOM 0 HB3 ARG A 580 0.254 -1.918 -9.483 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -0.400 0.317 -11.330 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.246 -0.276 -11.433 1.00 0.00 H new ATOM 0 HD2 ARG A 580 0.120 -1.651 -12.956 1.00 0.00 H new ATOM 0 HD3 ARG A 580 0.180 -2.651 -11.519 1.00 0.00 H new ATOM 0 HE ARG A 580 -2.225 -1.343 -11.222 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -0.738 -3.183 -13.851 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -2.287 -3.748 -14.483 1.00 0.00 H new ATOM 0 HH21 ARG A 580 -4.206 -2.076 -12.045 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -4.241 -3.125 -13.466 1.00 0.00 H new ATOM 279 N SER A 581 -2.075 -1.907 -7.484 1.00 0.00 N ATOM 280 CA SER A 581 -2.329 -2.631 -6.247 1.00 0.00 C ATOM 281 C SER A 581 -1.068 -3.339 -5.765 1.00 0.00 C ATOM 282 O SER A 581 -0.822 -3.435 -4.563 1.00 0.00 O ATOM 283 CB SER A 581 -3.454 -3.648 -6.449 1.00 0.00 C ATOM 284 OG SER A 581 -3.522 -4.072 -7.800 1.00 0.00 O ATOM 0 H SER A 581 -2.652 -2.202 -8.272 1.00 0.00 H new ATOM 0 HA SER A 581 -2.633 -1.910 -5.488 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.290 -4.510 -5.802 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.406 -3.205 -6.155 1.00 0.00 H new ATOM 0 HG SER A 581 -4.188 -3.535 -8.278 1.00 0.00 H new ATOM 290 N ASP A 582 -0.270 -3.828 -6.712 1.00 0.00 N ATOM 291 CA ASP A 582 0.969 -4.530 -6.387 1.00 0.00 C ATOM 292 C ASP A 582 1.839 -3.700 -5.453 1.00 0.00 C ATOM 293 O ASP A 582 2.486 -4.234 -4.554 1.00 0.00 O ATOM 294 CB ASP A 582 1.743 -4.859 -7.665 1.00 0.00 C ATOM 295 CG ASP A 582 1.319 -6.180 -8.275 1.00 0.00 C ATOM 296 OD1 ASP A 582 0.160 -6.589 -8.058 1.00 0.00 O ATOM 297 OD2 ASP A 582 2.147 -6.805 -8.971 1.00 0.00 O ATOM 0 H ASP A 582 -0.460 -3.751 -7.711 1.00 0.00 H new ATOM 0 HA ASP A 582 0.707 -5.458 -5.878 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.593 -4.061 -8.393 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.810 -4.891 -7.442 1.00 0.00 H new ATOM 302 N GLU A 583 1.840 -2.389 -5.661 1.00 0.00 N ATOM 303 CA GLU A 583 2.621 -1.488 -4.825 1.00 0.00 C ATOM 304 C GLU A 583 2.229 -1.636 -3.376 1.00 0.00 C ATOM 305 O GLU A 583 3.063 -1.897 -2.518 1.00 0.00 O ATOM 306 CB GLU A 583 2.398 -0.042 -5.249 1.00 0.00 C ATOM 307 CG GLU A 583 3.614 0.844 -5.045 1.00 0.00 C ATOM 308 CD GLU A 583 4.851 0.309 -5.740 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.708 -0.294 -6.825 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.962 0.493 -5.200 1.00 0.00 O ATOM 0 H GLU A 583 1.310 -1.927 -6.400 1.00 0.00 H new ATOM 0 HA GLU A 583 3.673 -1.747 -4.946 1.00 0.00 H new ATOM 0 HB2 GLU A 583 2.115 -0.020 -6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.561 0.369 -4.685 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.396 1.844 -5.419 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.814 0.939 -3.978 1.00 0.00 H new ATOM 317 N LEU A 584 0.949 -1.461 -3.114 1.00 0.00 N ATOM 318 CA LEU A 584 0.435 -1.562 -1.762 1.00 0.00 C ATOM 319 C LEU A 584 0.790 -2.895 -1.127 1.00 0.00 C ATOM 320 O LEU A 584 1.072 -2.959 0.063 1.00 0.00 O ATOM 321 CB LEU A 584 -1.078 -1.366 -1.752 1.00 0.00 C ATOM 322 CG LEU A 584 -1.548 0.067 -2.007 1.00 0.00 C ATOM 323 CD1 LEU A 584 -1.589 0.355 -3.498 1.00 0.00 C ATOM 324 CD2 LEU A 584 -2.913 0.298 -1.378 1.00 0.00 C ATOM 0 H LEU A 584 0.245 -1.248 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 584 0.903 -0.773 -1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.518 -2.016 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.465 -1.692 -0.787 1.00 0.00 H new ATOM 0 HG LEU A 584 -0.837 0.752 -1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -1.925 1.379 -3.662 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.592 0.229 -3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.279 -0.336 -3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.233 1.322 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.635 -0.394 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -2.851 0.132 -0.303 1.00 0.00 H new ATOM 336 N GLN A 585 0.785 -3.960 -1.917 1.00 0.00 N ATOM 337 CA GLN A 585 1.116 -5.273 -1.389 1.00 0.00 C ATOM 338 C GLN A 585 2.529 -5.270 -0.826 1.00 0.00 C ATOM 339 O GLN A 585 2.746 -5.583 0.344 1.00 0.00 O ATOM 340 CB GLN A 585 0.986 -6.338 -2.480 1.00 0.00 C ATOM 341 CG GLN A 585 -0.357 -7.050 -2.474 1.00 0.00 C ATOM 342 CD GLN A 585 -1.031 -7.040 -3.832 1.00 0.00 C ATOM 343 OE1 GLN A 585 -1.029 -5.884 -4.485 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -1.548 -8.059 -4.289 1.00 0.00 N flip ATOM 0 H GLN A 585 0.559 -3.941 -2.911 1.00 0.00 H new ATOM 0 HA GLN A 585 0.417 -5.511 -0.588 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.136 -5.870 -3.453 1.00 0.00 H new ATOM 0 HB3 GLN A 585 1.780 -7.075 -2.354 1.00 0.00 H new ATOM 0 HG2 GLN A 585 -0.215 -8.081 -2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -1.012 -6.575 -1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.526 -8.926 -3.753 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -1.998 -8.036 -5.204 1.00 0.00 H new ATOM 353 N ARG A 586 3.483 -4.909 -1.670 1.00 0.00 N ATOM 354 CA ARG A 586 4.880 -4.856 -1.270 1.00 0.00 C ATOM 355 C ARG A 586 5.173 -3.670 -0.353 1.00 0.00 C ATOM 356 O ARG A 586 5.937 -3.795 0.603 1.00 0.00 O ATOM 357 CB ARG A 586 5.785 -4.792 -2.491 1.00 0.00 C ATOM 358 CG ARG A 586 5.304 -5.636 -3.660 1.00 0.00 C ATOM 359 CD ARG A 586 6.351 -5.716 -4.759 1.00 0.00 C ATOM 360 NE ARG A 586 7.561 -6.404 -4.316 1.00 0.00 N ATOM 361 CZ ARG A 586 8.581 -6.700 -5.118 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.542 -6.372 -6.403 1.00 0.00 N ATOM 363 NH2 ARG A 586 9.645 -7.327 -4.633 1.00 0.00 N ATOM 0 H ARG A 586 3.314 -4.647 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 586 5.083 -5.770 -0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 586 5.869 -3.755 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 586 6.785 -5.119 -2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 586 5.065 -6.640 -3.311 1.00 0.00 H new ATOM 0 HG3 ARG A 586 4.385 -5.211 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 586 5.933 -6.237 -5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 586 6.607 -4.709 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 586 7.628 -6.673 -3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.727 -5.890 -6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.327 -6.602 -7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 586 9.681 -7.582 -3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 586 10.427 -7.554 -5.247 1.00 0.00 H new ATOM 377 N HIS A 587 4.579 -2.512 -0.641 1.00 0.00 N ATOM 378 CA HIS A 587 4.817 -1.340 0.187 1.00 0.00 C ATOM 379 C HIS A 587 4.248 -1.590 1.576 1.00 0.00 C ATOM 380 O HIS A 587 4.853 -1.220 2.581 1.00 0.00 O ATOM 381 CB HIS A 587 4.228 -0.076 -0.458 1.00 0.00 C ATOM 382 CG HIS A 587 3.407 0.762 0.466 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.867 1.894 1.099 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.123 0.607 0.853 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.865 2.383 1.841 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.780 1.638 1.727 1.00 0.00 N ATOM 0 H HIS A 587 3.943 -2.365 -1.425 1.00 0.00 H new ATOM 0 HA HIS A 587 5.890 -1.168 0.276 1.00 0.00 H new ATOM 0 HB2 HIS A 587 5.044 0.531 -0.851 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.611 -0.370 -1.307 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.804 2.290 1.018 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.466 -0.189 0.536 1.00 0.00 H new ATOM 0 HE1 HIS A 587 2.935 3.270 2.453 1.00 0.00 H new ATOM 394 N LYS A 588 3.104 -2.269 1.627 1.00 0.00 N ATOM 395 CA LYS A 588 2.501 -2.613 2.902 1.00 0.00 C ATOM 396 C LYS A 588 3.365 -3.674 3.576 1.00 0.00 C ATOM 397 O LYS A 588 3.443 -3.753 4.802 1.00 0.00 O ATOM 398 CB LYS A 588 1.078 -3.151 2.728 1.00 0.00 C ATOM 399 CG LYS A 588 0.054 -2.080 2.386 1.00 0.00 C ATOM 400 CD LYS A 588 -1.233 -2.692 1.854 1.00 0.00 C ATOM 401 CE LYS A 588 -2.364 -1.676 1.821 1.00 0.00 C ATOM 402 NZ LYS A 588 -3.696 -2.324 1.966 1.00 0.00 N ATOM 0 H LYS A 588 2.585 -2.586 0.808 1.00 0.00 H new ATOM 0 HA LYS A 588 2.443 -1.713 3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 588 1.078 -3.905 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.774 -3.651 3.648 1.00 0.00 H new ATOM 0 HG2 LYS A 588 -0.164 -1.486 3.274 1.00 0.00 H new ATOM 0 HG3 LYS A 588 0.470 -1.401 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -1.064 -3.081 0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -1.520 -3.537 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 588 -2.224 -0.951 2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -2.329 -1.124 0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -4.413 -1.601 2.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -3.944 -2.810 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 -3.663 -3.015 2.743 1.00 0.00 H new ATOM 416 N ARG A 589 4.016 -4.491 2.741 1.00 0.00 N ATOM 417 CA ARG A 589 4.885 -5.558 3.214 1.00 0.00 C ATOM 418 C ARG A 589 6.042 -5.000 4.036 1.00 0.00 C ATOM 419 O ARG A 589 6.566 -5.672 4.924 1.00 0.00 O ATOM 420 CB ARG A 589 5.423 -6.369 2.032 1.00 0.00 C ATOM 421 CG ARG A 589 4.480 -7.467 1.573 1.00 0.00 C ATOM 422 CD ARG A 589 4.679 -8.735 2.381 1.00 0.00 C ATOM 423 NE ARG A 589 4.121 -9.908 1.711 1.00 0.00 N ATOM 424 CZ ARG A 589 4.355 -11.160 2.095 1.00 0.00 C ATOM 425 NH1 ARG A 589 5.135 -11.407 3.141 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.808 -12.170 1.432 1.00 0.00 N ATOM 0 H ARG A 589 3.952 -4.427 1.725 1.00 0.00 H new ATOM 0 HA ARG A 589 4.295 -6.213 3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.617 -5.695 1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.378 -6.814 2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 589 3.449 -7.128 1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 589 4.648 -7.676 0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 589 5.744 -8.890 2.555 1.00 0.00 H new ATOM 0 HD3 ARG A 589 4.210 -8.619 3.358 1.00 0.00 H new ATOM 0 HE ARG A 589 3.517 -9.758 0.903 1.00 0.00 H new ATOM 0 HH11 ARG A 589 5.559 -10.635 3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 589 5.310 -12.369 3.430 1.00 0.00 H new ATOM 0 HH21 ARG A 589 3.208 -11.987 0.628 1.00 0.00 H new ATOM 0 HH22 ARG A 589 3.987 -13.130 1.726 1.00 0.00 H new ATOM 440 N THR A 590 6.433 -3.766 3.735 1.00 0.00 N ATOM 441 CA THR A 590 7.527 -3.115 4.448 1.00 0.00 C ATOM 442 C THR A 590 6.996 -2.163 5.518 1.00 0.00 C ATOM 443 O THR A 590 7.727 -1.764 6.424 1.00 0.00 O ATOM 444 CB THR A 590 8.418 -2.351 3.467 1.00 0.00 C ATOM 445 OG1 THR A 590 9.540 -1.801 4.134 1.00 0.00 O ATOM 446 CG2 THR A 590 7.701 -1.219 2.763 1.00 0.00 C ATOM 0 H THR A 590 6.009 -3.197 3.003 1.00 0.00 H new ATOM 0 HA THR A 590 8.116 -3.889 4.939 1.00 0.00 H new ATOM 0 HB THR A 590 8.722 -3.085 2.721 1.00 0.00 H new ATOM 0 HG1 THR A 590 9.340 -1.707 5.089 1.00 0.00 H new ATOM 0 HG21 THR A 590 8.390 -0.719 2.082 1.00 0.00 H new ATOM 0 HG22 THR A 590 6.858 -1.618 2.198 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.338 -0.504 3.501 1.00 0.00 H new ATOM 454 N HIS A 591 5.720 -1.803 5.407 1.00 0.00 N ATOM 455 CA HIS A 591 5.092 -0.899 6.365 1.00 0.00 C ATOM 456 C HIS A 591 5.244 -1.421 7.791 1.00 0.00 C ATOM 457 O HIS A 591 5.915 -0.807 8.620 1.00 0.00 O ATOM 458 CB HIS A 591 3.610 -0.724 6.027 1.00 0.00 C ATOM 459 CG HIS A 591 3.252 0.664 5.597 1.00 0.00 C ATOM 460 ND1 HIS A 591 3.854 1.800 6.089 1.00 0.00 N ATOM 461 CD2 HIS A 591 2.327 1.089 4.699 1.00 0.00 C ATOM 462 CE1 HIS A 591 3.289 2.857 5.490 1.00 0.00 C ATOM 463 NE2 HIS A 591 2.357 2.479 4.636 1.00 0.00 N ATOM 0 H HIS A 591 5.101 -2.124 4.663 1.00 0.00 H new ATOM 0 HA HIS A 591 5.592 0.067 6.300 1.00 0.00 H new ATOM 0 HB2 HIS A 591 3.342 -1.421 5.233 1.00 0.00 H new ATOM 0 HB3 HIS A 591 3.013 -0.990 6.900 1.00 0.00 H new ATOM 0 HD1 HIS A 591 4.598 1.831 6.786 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.672 0.450 4.125 1.00 0.00 H new ATOM 0 HE1 HIS A 591 3.561 3.885 5.681 1.00 0.00 H new ATOM 471 N THR A 592 4.614 -2.558 8.069 1.00 0.00 N ATOM 472 CA THR A 592 4.677 -3.164 9.394 1.00 0.00 C ATOM 473 C THR A 592 5.217 -4.588 9.317 1.00 0.00 C ATOM 474 O THR A 592 5.596 -5.061 8.245 1.00 0.00 O ATOM 475 CB THR A 592 3.291 -3.166 10.042 1.00 0.00 C ATOM 476 OG1 THR A 592 2.365 -3.879 9.242 1.00 0.00 O ATOM 477 CG2 THR A 592 2.732 -1.777 10.264 1.00 0.00 C ATOM 0 H THR A 592 4.054 -3.078 7.394 1.00 0.00 H new ATOM 0 HA THR A 592 5.357 -2.571 10.006 1.00 0.00 H new ATOM 0 HB THR A 592 3.426 -3.645 11.012 1.00 0.00 H new ATOM 0 HG1 THR A 592 1.485 -3.871 9.674 1.00 0.00 H new ATOM 0 HG21 THR A 592 1.748 -1.851 10.726 1.00 0.00 H new ATOM 0 HG22 THR A 592 3.399 -1.217 10.919 1.00 0.00 H new ATOM 0 HG23 THR A 592 2.646 -1.262 9.307 1.00 0.00 H new ATOM 485 N GLY A 593 5.249 -5.266 10.459 1.00 0.00 N ATOM 486 CA GLY A 593 5.744 -6.630 10.498 1.00 0.00 C ATOM 487 C GLY A 593 4.864 -7.589 9.722 1.00 0.00 C ATOM 488 O GLY A 593 4.964 -7.682 8.498 1.00 0.00 O ATOM 0 H GLY A 593 4.941 -4.896 11.358 1.00 0.00 H new ATOM 0 HA2 GLY A 593 6.754 -6.658 10.090 1.00 0.00 H new ATOM 0 HA3 GLY A 593 5.809 -6.960 11.535 1.00 0.00 H new ATOM 492 N GLU A 594 3.999 -8.303 10.434 1.00 0.00 N ATOM 493 CA GLU A 594 3.097 -9.260 9.804 1.00 0.00 C ATOM 494 C GLU A 594 2.127 -8.554 8.862 1.00 0.00 C ATOM 495 O GLU A 594 1.736 -7.411 9.099 1.00 0.00 O ATOM 496 CB GLU A 594 2.319 -10.037 10.868 1.00 0.00 C ATOM 497 CG GLU A 594 1.468 -9.154 11.765 1.00 0.00 C ATOM 498 CD GLU A 594 0.153 -9.805 12.145 1.00 0.00 C ATOM 499 OE1 GLU A 594 0.084 -11.052 12.138 1.00 0.00 O ATOM 500 OE2 GLU A 594 -0.808 -9.068 12.450 1.00 0.00 O ATOM 0 H GLU A 594 3.903 -8.237 11.447 1.00 0.00 H new ATOM 0 HA GLU A 594 3.698 -9.958 9.221 1.00 0.00 H new ATOM 0 HB2 GLU A 594 1.676 -10.767 10.376 1.00 0.00 H new ATOM 0 HB3 GLU A 594 3.023 -10.596 11.485 1.00 0.00 H new ATOM 0 HG2 GLU A 594 2.027 -8.916 12.670 1.00 0.00 H new ATOM 0 HG3 GLU A 594 1.269 -8.211 11.257 1.00 0.00 H new ATOM 507 N LYS A 595 1.741 -9.243 7.793 1.00 0.00 N ATOM 508 CA LYS A 595 0.817 -8.683 6.814 1.00 0.00 C ATOM 509 C LYS A 595 -0.593 -9.225 7.025 1.00 0.00 C ATOM 510 O LYS A 595 -0.813 -10.423 6.750 1.00 0.00 O ATOM 511 CB LYS A 595 1.290 -8.999 5.395 1.00 0.00 C ATOM 512 CG LYS A 595 0.774 -8.024 4.349 1.00 0.00 C ATOM 513 CD LYS A 595 0.408 -8.733 3.053 1.00 0.00 C ATOM 514 CE LYS A 595 1.075 -8.082 1.852 1.00 0.00 C ATOM 515 NZ LYS A 595 0.249 -8.212 0.620 1.00 0.00 N ATOM 516 OXT LYS A 595 -1.466 -8.447 7.464 1.00 0.00 O ATOM 0 H LYS A 595 2.054 -10.191 7.583 1.00 0.00 H new ATOM 0 HA LYS A 595 0.796 -7.602 6.949 1.00 0.00 H new ATOM 0 HB2 LYS A 595 2.380 -8.996 5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 595 0.969 -10.006 5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 595 -0.100 -7.502 4.738 1.00 0.00 H new ATOM 0 HG3 LYS A 595 1.534 -7.269 4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 595 0.707 -9.780 3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 595 -0.674 -8.717 2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 595 1.250 -7.027 2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 595 2.050 -8.540 1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 0.817 -7.942 -0.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 -0.068 -9.197 0.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 -0.580 -7.587 0.690 1.00 0.00 H new TER 530 LYS A 595 HETATM 531 ZN ZN A 100 0.872 2.601 3.278 1.00 0.00 ZN