USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 264 hydrogens (13 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 4 NLE HN2 : A 4 NLE N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 26 THR OG1 : rot 122:sc= 1.06 USER MOD Set 1.2: A 31 LYS NZ :NH3+ -173:sc= 1.31 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -167:sc=-0.00856 (180deg=-0.154) USER MOD Single : A 6 THR OG1 : rot 15:sc= 0.607 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0315 (180deg=-0.2) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 21 GLN :FLIP amide:sc= -0.168 F(o=-0.97,f=-0.17) USER MOD Single : A 24 LYS NZ :NH3+ 170:sc=-0.00504 (180deg=-0.101) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.083 5.256 0.828 1.00 0.96 N ATOM 2 CA ARG A 1 -11.710 4.711 0.929 1.00 0.94 C ATOM 3 C ARG A 1 -11.648 3.638 2.007 1.00 0.65 C ATOM 4 O ARG A 1 -11.444 3.940 3.183 1.00 0.73 O ATOM 5 CB ARG A 1 -10.711 5.825 1.256 1.00 1.34 C ATOM 6 CG ARG A 1 -10.593 6.889 0.174 1.00 1.99 C ATOM 7 CD ARG A 1 -9.642 8.002 0.589 1.00 2.56 C ATOM 8 NE ARG A 1 -9.472 8.997 -0.467 1.00 3.23 N ATOM 9 CZ ARG A 1 -8.674 10.059 -0.372 1.00 3.93 C ATOM 10 NH1 ARG A 1 -7.972 10.272 0.735 1.00 4.11 N1+ ATOM 11 NH2 ARG A 1 -8.576 10.907 -1.387 1.00 4.75 N ATOM 0 H1 ARG A 1 -13.170 5.818 -0.043 1.00 0.96 H new ATOM 0 H2 ARG A 1 -13.767 4.473 0.804 1.00 0.96 H new ATOM 0 H3 ARG A 1 -13.278 5.861 1.651 1.00 0.96 H new ATOM 0 HA ARG A 1 -11.446 4.271 -0.033 1.00 0.94 H new ATOM 0 HB2 ARG A 1 -11.008 6.303 2.190 1.00 1.34 H new ATOM 0 HB3 ARG A 1 -9.730 5.381 1.423 1.00 1.34 H new ATOM 0 HG2 ARG A 1 -10.239 6.432 -0.750 1.00 1.99 H new ATOM 0 HG3 ARG A 1 -11.577 7.309 -0.034 1.00 1.99 H new ATOM 0 HD2 ARG A 1 -10.022 8.488 1.487 1.00 2.56 H new ATOM 0 HD3 ARG A 1 -8.672 7.574 0.844 1.00 2.56 H new ATOM 0 HE ARG A 1 -9.998 8.870 -1.332 1.00 3.23 H new ATOM 0 HH11 ARG A 1 -8.043 9.621 1.517 1.00 4.11 H new ATOM 0 HH12 ARG A 1 -7.362 11.087 0.803 1.00 4.11 H new ATOM 0 HH21 ARG A 1 -9.112 10.746 -2.240 1.00 4.75 H new ATOM 0 HH22 ARG A 1 -7.965 11.721 -1.315 1.00 4.75 H new ATOM 27 N PRO A 2 -11.827 2.365 1.625 1.00 0.46 N ATOM 28 CA PRO A 2 -11.804 1.246 2.568 1.00 0.34 C ATOM 29 C PRO A 2 -10.420 1.049 3.170 1.00 0.26 C ATOM 30 O PRO A 2 -10.269 0.902 4.380 1.00 0.36 O ATOM 31 CB PRO A 2 -12.190 0.031 1.714 1.00 0.51 C ATOM 32 CG PRO A 2 -12.760 0.596 0.458 1.00 0.64 C ATOM 33 CD PRO A 2 -12.068 1.910 0.251 1.00 0.62 C ATOM 0 HA PRO A 2 -12.476 1.410 3.411 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.322 -0.594 1.505 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -12.918 -0.596 2.229 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.589 -0.073 -0.385 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -13.838 0.731 0.544 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.139 1.795 -0.307 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -12.689 2.612 -0.305 1.00 0.62 H new ATOM 41 N PHE A 3 -9.415 1.041 2.311 1.00 0.17 N ATOM 42 CA PHE A 3 -8.034 0.904 2.739 1.00 0.16 C ATOM 43 C PHE A 3 -7.178 1.953 2.048 1.00 0.18 C ATOM 44 O PHE A 3 -7.513 2.406 0.953 1.00 0.22 O ATOM 45 CB PHE A 3 -7.526 -0.505 2.419 1.00 0.16 C ATOM 46 CG PHE A 3 -8.285 -1.583 3.136 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.278 -2.295 2.486 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.016 -1.873 4.461 1.00 0.27 C ATOM 49 CE1 PHE A 3 -9.990 -3.277 3.145 1.00 0.27 C ATOM 50 CE2 PHE A 3 -8.723 -2.855 5.126 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.713 -3.558 4.468 1.00 0.33 C ATOM 0 H PHE A 3 -9.533 1.129 1.302 1.00 0.17 H new ATOM 0 HA PHE A 3 -7.971 1.056 3.816 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.595 -0.674 1.344 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.471 -0.573 2.685 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.498 -2.080 1.451 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.244 -1.325 4.981 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.763 -3.825 2.626 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.502 -3.073 6.160 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.269 -4.325 4.987 1.00 0.33 H new HETATM 61 N NLE A 4 -6.095 2.355 2.691 1.00 0.23 N HETATM 62 CA NLE A 4 -5.202 3.360 2.134 1.00 0.27 C HETATM 63 C NLE A 4 -3.847 3.275 2.820 1.00 0.27 C HETATM 64 O NLE A 4 -3.767 3.223 4.048 1.00 0.29 O HETATM 65 CB NLE A 4 -5.805 4.756 2.318 1.00 0.32 C HETATM 66 CG NLE A 4 -5.068 5.859 1.575 1.00 0.46 C HETATM 67 CD NLE A 4 -5.749 7.205 1.776 1.00 0.69 C HETATM 68 CE NLE A 4 -5.045 8.281 0.975 1.00 0.80 C HETATM 0 HG3 NLE A 4 -4.038 5.913 1.927 1.00 0.46 H new HETATM 0 HG2 NLE A 4 -5.030 5.623 0.512 1.00 0.46 H new HETATM 0 HE3 NLE A 4 -4.008 8.357 1.301 1.00 0.80 H new HETATM 0 HE2 NLE A 4 -5.075 8.024 -0.084 1.00 0.80 H new HETATM 0 HE1 NLE A 4 -5.546 9.237 1.131 1.00 0.80 H new HETATM 0 HD3 NLE A 4 -6.793 7.140 1.470 1.00 0.69 H new HETATM 0 HD2 NLE A 4 -5.743 7.468 2.834 1.00 0.69 H new HETATM 0 HB3 NLE A 4 -6.842 4.738 1.983 1.00 0.32 H new HETATM 0 HB2 NLE A 4 -5.818 4.996 3.381 1.00 0.32 H new HETATM 0 HA NLE A 4 -5.072 3.176 1.068 1.00 0.27 H new HETATM 0 H NLE A 4 -5.766 1.733 3.429 1.00 0.23 H new ATOM 80 N CYS A 5 -2.782 3.249 2.025 1.00 0.30 N ATOM 81 CA CYS A 5 -1.433 3.096 2.567 1.00 0.37 C ATOM 82 C CYS A 5 -0.979 4.368 3.271 1.00 0.50 C ATOM 83 O CYS A 5 -0.069 4.344 4.099 1.00 1.46 O ATOM 84 CB CYS A 5 -0.436 2.715 1.465 1.00 0.41 C ATOM 85 SG CYS A 5 -0.095 4.030 0.272 1.00 0.53 S ATOM 0 H CYS A 5 -2.824 3.331 1.009 1.00 0.30 H new ATOM 0 HA CYS A 5 -1.462 2.289 3.299 1.00 0.37 H new ATOM 0 HB2 CYS A 5 0.502 2.412 1.931 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -0.821 1.847 0.929 1.00 0.41 H new ATOM 90 N THR A 6 -1.638 5.476 2.920 1.00 0.57 N ATOM 91 CA THR A 6 -1.402 6.796 3.519 1.00 0.58 C ATOM 92 C THR A 6 0.079 7.179 3.545 1.00 0.51 C ATOM 93 O THR A 6 0.509 7.964 4.388 1.00 0.63 O ATOM 94 CB THR A 6 -1.992 6.896 4.949 1.00 0.71 C ATOM 95 OG1 THR A 6 -1.491 5.843 5.785 1.00 1.08 O ATOM 96 CG2 THR A 6 -3.510 6.829 4.911 1.00 0.85 C ATOM 0 H THR A 6 -2.362 5.483 2.201 1.00 0.57 H new ATOM 0 HA THR A 6 -1.920 7.505 2.873 1.00 0.58 H new ATOM 0 HB THR A 6 -1.686 7.856 5.365 1.00 0.71 H new ATOM 0 HG1 THR A 6 -0.717 5.424 5.355 1.00 1.08 H new ATOM 0 HG21 THR A 6 -3.903 6.901 5.925 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.896 7.655 4.313 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.821 5.883 4.468 1.00 0.85 H new ATOM 104 N TRP A 7 0.850 6.629 2.617 1.00 0.39 N ATOM 105 CA TRP A 7 2.271 6.918 2.544 1.00 0.32 C ATOM 106 C TRP A 7 2.510 8.145 1.677 1.00 0.26 C ATOM 107 O TRP A 7 1.854 8.324 0.643 1.00 0.25 O ATOM 108 CB TRP A 7 3.016 5.718 1.974 1.00 0.27 C ATOM 109 CG TRP A 7 4.482 5.715 2.283 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.471 6.360 1.599 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.123 5.016 3.355 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.689 6.103 2.178 1.00 0.43 N ATOM 113 CE2 TRP A 7 6.502 5.280 3.259 1.00 0.47 C ATOM 114 CE3 TRP A 7 4.665 4.193 4.386 1.00 0.54 C ATOM 115 CZ2 TRP A 7 7.424 4.748 4.155 1.00 0.60 C ATOM 116 CZ3 TRP A 7 5.582 3.666 5.275 1.00 0.67 C ATOM 117 CH2 TRP A 7 6.948 3.945 5.154 1.00 0.69 C ATOM 0 H TRP A 7 0.513 5.981 1.905 1.00 0.39 H new ATOM 0 HA TRP A 7 2.644 7.121 3.548 1.00 0.32 H new ATOM 0 HB2 TRP A 7 2.569 4.805 2.367 1.00 0.27 H new ATOM 0 HB3 TRP A 7 2.882 5.699 0.892 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.318 6.982 0.729 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.587 6.465 1.857 1.00 0.43 H new ATOM 0 HE3 TRP A 7 3.613 3.972 4.487 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 8.479 4.962 4.065 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 5.239 3.028 6.076 1.00 0.67 H new ATOM 0 HH2 TRP A 7 7.640 3.517 5.864 1.00 0.69 H new ATOM 128 N SER A 8 3.449 8.979 2.102 1.00 0.31 N ATOM 129 CA SER A 8 3.752 10.223 1.413 1.00 0.32 C ATOM 130 C SER A 8 4.126 9.971 -0.046 1.00 0.24 C ATOM 131 O SER A 8 4.864 9.031 -0.352 1.00 0.25 O ATOM 132 CB SER A 8 4.892 10.939 2.131 1.00 0.44 C ATOM 133 OG SER A 8 4.585 11.117 3.505 1.00 1.21 O ATOM 0 H SER A 8 4.019 8.812 2.931 1.00 0.31 H new ATOM 0 HA SER A 8 2.861 10.850 1.425 1.00 0.32 H new ATOM 0 HB2 SER A 8 5.811 10.362 2.030 1.00 0.44 H new ATOM 0 HB3 SER A 8 5.071 11.908 1.665 1.00 0.44 H new ATOM 0 HG SER A 8 5.328 11.576 3.949 1.00 1.21 H new ATOM 139 N TYR A 9 3.584 10.809 -0.934 1.00 0.28 N ATOM 140 CA TYR A 9 3.849 10.732 -2.376 1.00 0.33 C ATOM 141 C TYR A 9 3.218 9.492 -3.004 1.00 0.32 C ATOM 142 O TYR A 9 3.500 9.160 -4.159 1.00 0.58 O ATOM 143 CB TYR A 9 5.354 10.764 -2.663 1.00 0.40 C ATOM 144 CG TYR A 9 6.021 12.059 -2.261 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.706 12.161 -1.058 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.963 13.180 -3.081 1.00 1.03 C ATOM 147 CE1 TYR A 9 7.316 13.342 -0.684 1.00 2.14 C ATOM 148 CE2 TYR A 9 6.572 14.363 -2.714 1.00 1.69 C ATOM 149 CZ TYR A 9 7.246 14.443 -1.526 1.00 2.23 C ATOM 150 OH TYR A 9 7.856 15.615 -1.144 1.00 2.92 O ATOM 0 H TYR A 9 2.947 11.562 -0.674 1.00 0.28 H new ATOM 0 HA TYR A 9 3.388 11.609 -2.831 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.833 9.939 -2.135 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.516 10.598 -3.728 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.763 11.303 -0.404 1.00 1.47 H new ATOM 0 HD2 TYR A 9 5.433 13.124 -4.020 1.00 1.03 H new ATOM 0 HE1 TYR A 9 7.843 13.408 0.256 1.00 2.14 H new ATOM 0 HE2 TYR A 9 6.517 15.224 -3.364 1.00 1.69 H new ATOM 0 HH TYR A 9 7.721 16.295 -1.837 1.00 2.92 H new ATOM 160 N CYS A 10 2.366 8.810 -2.251 1.00 0.23 N ATOM 161 CA CYS A 10 1.669 7.650 -2.772 1.00 0.21 C ATOM 162 C CYS A 10 0.177 7.724 -2.438 1.00 0.16 C ATOM 163 O CYS A 10 -0.648 7.949 -3.326 1.00 0.21 O ATOM 164 CB CYS A 10 2.294 6.379 -2.205 1.00 0.27 C ATOM 165 SG CYS A 10 1.664 4.842 -2.917 1.00 0.27 S ATOM 0 H CYS A 10 2.144 9.041 -1.283 1.00 0.23 H new ATOM 0 HA CYS A 10 1.766 7.633 -3.858 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.372 6.420 -2.361 1.00 0.27 H new ATOM 0 HB3 CYS A 10 2.128 6.359 -1.128 1.00 0.27 H new ATOM 170 N GLY A 11 -0.154 7.559 -1.151 1.00 0.18 N ATOM 171 CA GLY A 11 -1.540 7.599 -0.703 1.00 0.24 C ATOM 172 C GLY A 11 -2.465 6.737 -1.543 1.00 0.24 C ATOM 173 O GLY A 11 -3.498 7.206 -2.013 1.00 0.34 O ATOM 0 H GLY A 11 0.524 7.397 -0.406 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -1.589 7.269 0.335 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -1.893 8.630 -0.727 1.00 0.24 H new ATOM 177 N LYS A 12 -2.101 5.476 -1.726 1.00 0.19 N ATOM 178 CA LYS A 12 -2.854 4.592 -2.601 1.00 0.20 C ATOM 179 C LYS A 12 -3.974 3.900 -1.831 1.00 0.21 C ATOM 180 O LYS A 12 -3.769 3.421 -0.712 1.00 0.25 O ATOM 181 CB LYS A 12 -1.917 3.571 -3.250 1.00 0.18 C ATOM 182 CG LYS A 12 -2.540 2.808 -4.410 1.00 0.22 C ATOM 183 CD LYS A 12 -1.483 2.066 -5.211 1.00 0.29 C ATOM 184 CE LYS A 12 -2.085 1.299 -6.382 1.00 0.65 C ATOM 185 NZ LYS A 12 -2.783 2.196 -7.341 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.291 5.044 -1.281 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.312 5.186 -3.392 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -1.025 4.087 -3.605 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.593 2.858 -2.492 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.275 2.099 -4.029 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -3.073 3.502 -5.061 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.746 2.777 -5.584 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.954 1.372 -4.557 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -1.296 0.756 -6.903 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.788 0.556 -6.005 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -2.998 1.672 -8.213 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -3.668 2.538 -6.915 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -2.172 3.007 -7.566 1.00 1.58 H new ATOM 199 N ARG A 13 -5.155 3.873 -2.435 1.00 0.23 N ATOM 200 CA ARG A 13 -6.345 3.310 -1.801 1.00 0.24 C ATOM 201 C ARG A 13 -6.635 1.900 -2.314 1.00 0.17 C ATOM 202 O ARG A 13 -6.394 1.588 -3.482 1.00 0.20 O ATOM 203 CB ARG A 13 -7.557 4.213 -2.056 1.00 0.36 C ATOM 204 CG ARG A 13 -7.919 4.337 -3.530 1.00 1.04 C ATOM 205 CD ARG A 13 -9.130 5.227 -3.745 1.00 1.28 C ATOM 206 NE ARG A 13 -9.439 5.383 -5.166 1.00 1.98 N ATOM 207 CZ ARG A 13 -10.186 6.366 -5.671 1.00 2.53 C ATOM 208 NH1 ARG A 13 -10.708 7.293 -4.876 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -10.412 6.421 -6.977 1.00 3.50 N ATOM 0 H ARG A 13 -5.317 4.238 -3.373 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.155 3.251 -0.729 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.415 3.820 -1.511 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.352 5.206 -1.655 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.069 4.742 -4.079 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -8.120 3.347 -3.939 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.991 4.801 -3.230 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -8.946 6.206 -3.303 1.00 1.28 H new ATOM 0 HE ARG A 13 -9.058 4.694 -5.814 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -10.539 7.257 -3.871 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -11.278 8.041 -5.271 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -10.015 5.712 -7.594 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -10.983 7.172 -7.365 1.00 3.50 H new ATOM 223 N PHE A 14 -7.164 1.059 -1.436 1.00 0.14 N ATOM 224 CA PHE A 14 -7.487 -0.318 -1.781 1.00 0.12 C ATOM 225 C PHE A 14 -8.839 -0.712 -1.212 1.00 0.13 C ATOM 226 O PHE A 14 -9.370 -0.048 -0.318 1.00 0.20 O ATOM 227 CB PHE A 14 -6.415 -1.271 -1.244 1.00 0.15 C ATOM 228 CG PHE A 14 -5.056 -0.995 -1.793 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.170 -0.196 -1.098 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.662 -1.546 -2.998 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.911 0.050 -1.594 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.406 -1.303 -3.500 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.546 -0.468 -2.820 1.00 0.22 C ATOM 0 H PHE A 14 -7.380 1.310 -0.471 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.523 -0.391 -2.868 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.383 -1.196 -0.157 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.696 -2.296 -1.485 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.468 0.240 -0.156 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.347 -2.173 -3.550 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.211 0.646 -1.027 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -3.094 -1.765 -4.425 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.586 -0.219 -3.247 1.00 0.22 H new ATOM 243 N THR A 15 -9.389 -1.790 -1.748 1.00 0.15 N ATOM 244 CA THR A 15 -10.640 -2.344 -1.264 1.00 0.16 C ATOM 245 C THR A 15 -10.380 -3.633 -0.491 1.00 0.15 C ATOM 246 O THR A 15 -11.249 -4.133 0.225 1.00 0.24 O ATOM 247 CB THR A 15 -11.603 -2.634 -2.431 1.00 0.30 C ATOM 248 OG1 THR A 15 -10.911 -3.336 -3.475 1.00 1.39 O ATOM 249 CG2 THR A 15 -12.189 -1.344 -2.986 1.00 1.29 C ATOM 0 H THR A 15 -8.981 -2.303 -2.529 1.00 0.15 H new ATOM 0 HA THR A 15 -11.100 -1.608 -0.604 1.00 0.16 H new ATOM 0 HB THR A 15 -12.418 -3.252 -2.054 1.00 0.30 H new ATOM 0 HG1 THR A 15 -11.530 -3.518 -4.213 1.00 1.39 H new ATOM 0 HG21 THR A 15 -12.865 -1.576 -3.809 1.00 1.29 H new ATOM 0 HG22 THR A 15 -12.738 -0.826 -2.200 1.00 1.29 H new ATOM 0 HG23 THR A 15 -11.384 -0.705 -3.348 1.00 1.29 H new ATOM 257 N ARG A 16 -9.164 -4.153 -0.637 1.00 0.17 N ATOM 258 CA ARG A 16 -8.761 -5.391 0.019 1.00 0.27 C ATOM 259 C ARG A 16 -7.601 -5.144 0.977 1.00 0.21 C ATOM 260 O ARG A 16 -6.626 -4.462 0.640 1.00 0.21 O ATOM 261 CB ARG A 16 -8.349 -6.431 -1.025 1.00 0.45 C ATOM 262 CG ARG A 16 -9.489 -6.911 -1.904 1.00 0.85 C ATOM 263 CD ARG A 16 -9.011 -7.952 -2.905 1.00 0.79 C ATOM 264 NE ARG A 16 -8.372 -9.092 -2.246 1.00 1.28 N ATOM 265 CZ ARG A 16 -7.178 -9.585 -2.589 1.00 1.66 C ATOM 266 NH1 ARG A 16 -6.485 -9.040 -3.582 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -6.678 -10.626 -1.937 1.00 2.76 N ATOM 0 H ARG A 16 -8.435 -3.730 -1.211 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.612 -5.765 0.588 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -7.570 -6.006 -1.658 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -7.912 -7.289 -0.515 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -10.277 -7.336 -1.282 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -9.923 -6.064 -2.435 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -9.857 -8.302 -3.496 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -8.307 -7.492 -3.598 1.00 0.79 H new ATOM 0 HE ARG A 16 -8.870 -9.539 -1.476 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -6.863 -8.240 -4.089 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -5.574 -9.422 -3.838 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -7.205 -11.051 -1.174 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -5.767 -11.002 -2.199 1.00 2.76 H new ATOM 281 N SER A 17 -7.712 -5.722 2.166 1.00 0.26 N ATOM 282 CA SER A 17 -6.720 -5.545 3.215 1.00 0.28 C ATOM 283 C SER A 17 -5.420 -6.260 2.873 1.00 0.23 C ATOM 284 O SER A 17 -4.336 -5.744 3.132 1.00 0.21 O ATOM 285 CB SER A 17 -7.279 -6.063 4.540 1.00 0.40 C ATOM 286 OG SER A 17 -7.868 -7.343 4.373 1.00 1.27 O ATOM 0 H SER A 17 -8.491 -6.325 2.429 1.00 0.26 H new ATOM 0 HA SER A 17 -6.498 -4.482 3.305 1.00 0.28 H new ATOM 0 HB2 SER A 17 -6.480 -6.119 5.280 1.00 0.40 H new ATOM 0 HB3 SER A 17 -8.021 -5.364 4.925 1.00 0.40 H new ATOM 0 HG SER A 17 -8.218 -7.657 5.233 1.00 1.27 H new ATOM 292 N ASP A 18 -5.530 -7.443 2.280 1.00 0.25 N ATOM 293 CA ASP A 18 -4.353 -8.217 1.902 1.00 0.22 C ATOM 294 C ASP A 18 -3.616 -7.520 0.770 1.00 0.17 C ATOM 295 O ASP A 18 -2.387 -7.580 0.678 1.00 0.16 O ATOM 296 CB ASP A 18 -4.735 -9.638 1.479 1.00 0.29 C ATOM 297 CG ASP A 18 -5.450 -10.404 2.572 1.00 1.32 C ATOM 298 OD1 ASP A 18 -6.622 -10.790 2.365 1.00 2.08 O ATOM 299 OD2 ASP A 18 -4.857 -10.615 3.647 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.419 -7.887 2.051 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.700 -8.287 2.772 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.374 -9.590 0.597 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -3.835 -10.181 1.191 1.00 0.29 H new ATOM 304 N GLU A 19 -4.381 -6.851 -0.084 1.00 0.17 N ATOM 305 CA GLU A 19 -3.816 -6.080 -1.179 1.00 0.17 C ATOM 306 C GLU A 19 -3.054 -4.886 -0.618 1.00 0.12 C ATOM 307 O GLU A 19 -1.929 -4.597 -1.039 1.00 0.14 O ATOM 308 CB GLU A 19 -4.921 -5.602 -2.121 1.00 0.26 C ATOM 309 CG GLU A 19 -4.401 -5.000 -3.413 1.00 0.35 C ATOM 310 CD GLU A 19 -3.674 -6.008 -4.280 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.333 -6.704 -5.079 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.435 -6.115 -4.163 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.400 -6.829 -0.037 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.132 -6.713 -1.744 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.573 -6.443 -2.358 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.531 -4.861 -1.605 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.236 -4.580 -3.974 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.727 -4.176 -3.179 1.00 0.35 H new ATOM 319 N LEU A 20 -3.675 -4.204 0.345 1.00 0.12 N ATOM 320 CA LEU A 20 -3.029 -3.100 1.036 1.00 0.13 C ATOM 321 C LEU A 20 -1.746 -3.562 1.709 1.00 0.13 C ATOM 322 O LEU A 20 -0.717 -2.920 1.576 1.00 0.16 O ATOM 323 CB LEU A 20 -3.960 -2.488 2.083 1.00 0.16 C ATOM 324 CG LEU A 20 -3.279 -1.497 3.027 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.864 -0.248 2.274 1.00 0.23 C ATOM 326 CD2 LEU A 20 -4.183 -1.143 4.192 1.00 0.26 C ATOM 0 H LEU A 20 -4.625 -4.401 0.661 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.789 -2.342 0.290 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.779 -1.981 1.572 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.401 -3.291 2.674 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.385 -1.973 3.430 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -2.381 0.447 2.961 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -2.168 -0.517 1.480 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.745 0.225 1.840 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.673 -0.437 4.847 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -5.101 -0.691 3.816 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.426 -2.046 4.752 1.00 0.26 H new ATOM 338 N GLN A 21 -1.815 -4.676 2.430 1.00 0.14 N ATOM 339 CA GLN A 21 -0.648 -5.206 3.134 1.00 0.18 C ATOM 340 C GLN A 21 0.483 -5.510 2.161 1.00 0.13 C ATOM 341 O GLN A 21 1.639 -5.150 2.404 1.00 0.14 O ATOM 342 CB GLN A 21 -1.009 -6.467 3.922 1.00 0.26 C ATOM 343 CG GLN A 21 -1.930 -6.209 5.106 1.00 1.03 C ATOM 344 CD GLN A 21 -1.323 -5.281 6.145 1.00 1.68 C ATOM 345 OE1 GLN A 21 -0.009 -5.330 6.304 1.00 2.43 O flip ATOM 346 NE2 GLN A 21 -2.036 -4.541 6.819 1.00 2.23 N flip ATOM 0 H GLN A 21 -2.664 -5.230 2.543 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.311 -4.441 3.834 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.487 -7.180 3.250 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -0.092 -6.934 4.282 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -2.864 -5.778 4.745 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.179 -7.159 5.578 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -3.045 -4.530 6.669 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -1.619 -3.938 7.528 1.00 2.23 H new ATOM 355 N ARG A 22 0.144 -6.161 1.056 1.00 0.13 N ATOM 356 CA ARG A 22 1.123 -6.466 0.025 1.00 0.15 C ATOM 357 C ARG A 22 1.770 -5.177 -0.462 1.00 0.13 C ATOM 358 O ARG A 22 2.994 -5.065 -0.537 1.00 0.17 O ATOM 359 CB ARG A 22 0.455 -7.195 -1.142 1.00 0.25 C ATOM 360 CG ARG A 22 1.431 -7.723 -2.179 1.00 1.01 C ATOM 361 CD ARG A 22 2.302 -8.835 -1.610 1.00 1.50 C ATOM 362 NE ARG A 22 1.503 -9.953 -1.111 1.00 2.22 N ATOM 363 CZ ARG A 22 1.984 -11.173 -0.881 1.00 3.08 C ATOM 364 NH1 ARG A 22 3.264 -11.445 -1.111 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 1.179 -12.124 -0.423 1.00 3.93 N ATOM 0 H ARG A 22 -0.801 -6.487 0.852 1.00 0.13 H new ATOM 0 HA ARG A 22 1.891 -7.116 0.444 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.129 -8.028 -0.750 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.245 -6.516 -1.629 1.00 0.25 H new ATOM 0 HG2 ARG A 22 0.880 -8.097 -3.042 1.00 1.01 H new ATOM 0 HG3 ARG A 22 2.064 -6.909 -2.533 1.00 1.01 H new ATOM 0 HD2 ARG A 22 2.984 -9.192 -2.381 1.00 1.50 H new ATOM 0 HD3 ARG A 22 2.915 -8.438 -0.801 1.00 1.50 H new ATOM 0 HE ARG A 22 0.513 -9.788 -0.927 1.00 2.22 H new ATOM 0 HH11 ARG A 22 3.884 -10.717 -1.466 1.00 3.46 H new ATOM 0 HH12 ARG A 22 3.626 -12.382 -0.933 1.00 3.46 H new ATOM 0 HH21 ARG A 22 0.195 -11.919 -0.248 1.00 3.93 H new ATOM 0 HH22 ARG A 22 1.544 -13.060 -0.246 1.00 3.93 H new ATOM 379 N HIS A 23 0.929 -4.198 -0.745 1.00 0.13 N ATOM 380 CA HIS A 23 1.382 -2.899 -1.209 1.00 0.16 C ATOM 381 C HIS A 23 2.262 -2.227 -0.153 1.00 0.19 C ATOM 382 O HIS A 23 3.312 -1.681 -0.470 1.00 0.25 O ATOM 383 CB HIS A 23 0.166 -2.029 -1.551 1.00 0.15 C ATOM 384 CG HIS A 23 0.508 -0.624 -1.922 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.710 -0.174 -3.225 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.713 0.442 -1.119 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.043 1.129 -3.158 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.048 1.513 -1.909 1.00 0.19 N ATOM 0 H HIS A 23 -0.084 -4.281 -0.660 1.00 0.13 H new ATOM 0 HA HIS A 23 1.987 -3.026 -2.107 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.377 -2.490 -2.376 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.509 -2.014 -0.695 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.622 -0.730 -4.075 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.628 0.450 -0.042 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.271 1.759 -4.005 1.00 0.18 H new ATOM 396 N LYS A 24 1.843 -2.302 1.103 1.00 0.19 N ATOM 397 CA LYS A 24 2.594 -1.714 2.210 1.00 0.25 C ATOM 398 C LYS A 24 4.004 -2.282 2.276 1.00 0.23 C ATOM 399 O LYS A 24 4.935 -1.593 2.697 1.00 0.28 O ATOM 400 CB LYS A 24 1.880 -1.961 3.541 1.00 0.32 C ATOM 401 CG LYS A 24 0.600 -1.154 3.719 1.00 0.37 C ATOM 402 CD LYS A 24 -0.179 -1.589 4.954 1.00 0.54 C ATOM 403 CE LYS A 24 0.598 -1.347 6.240 1.00 1.15 C ATOM 404 NZ LYS A 24 0.864 0.098 6.472 1.00 1.57 N1+ ATOM 0 H LYS A 24 0.980 -2.768 1.385 1.00 0.19 H new ATOM 0 HA LYS A 24 2.656 -0.640 2.032 1.00 0.25 H new ATOM 0 HB2 LYS A 24 1.642 -3.022 3.622 1.00 0.32 H new ATOM 0 HB3 LYS A 24 2.563 -1.724 4.357 1.00 0.32 H new ATOM 0 HG2 LYS A 24 0.847 -0.095 3.800 1.00 0.37 H new ATOM 0 HG3 LYS A 24 -0.027 -1.269 2.835 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -1.124 -1.047 4.995 1.00 0.54 H new ATOM 0 HD3 LYS A 24 -0.423 -2.648 4.873 1.00 0.54 H new ATOM 0 HE2 LYS A 24 0.037 -1.751 7.083 1.00 1.15 H new ATOM 0 HE3 LYS A 24 1.544 -1.887 6.198 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 1.242 0.232 7.432 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 1.558 0.439 5.776 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 -0.021 0.635 6.370 1.00 1.57 H new ATOM 418 N ARG A 25 4.165 -3.530 1.839 1.00 0.20 N ATOM 419 CA ARG A 25 5.471 -4.176 1.861 1.00 0.22 C ATOM 420 C ARG A 25 6.461 -3.481 0.924 1.00 0.32 C ATOM 421 O ARG A 25 7.672 -3.668 1.050 1.00 0.47 O ATOM 422 CB ARG A 25 5.357 -5.657 1.498 1.00 0.21 C ATOM 423 CG ARG A 25 4.575 -6.471 2.513 1.00 0.26 C ATOM 424 CD ARG A 25 4.593 -7.954 2.178 1.00 0.77 C ATOM 425 NE ARG A 25 3.704 -8.721 3.051 1.00 1.30 N ATOM 426 CZ ARG A 25 3.534 -10.043 2.976 1.00 1.94 C ATOM 427 NH1 ARG A 25 4.263 -10.766 2.131 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 2.654 -10.644 3.765 1.00 2.76 N ATOM 0 H ARG A 25 3.411 -4.109 1.468 1.00 0.20 H new ATOM 0 HA ARG A 25 5.852 -4.092 2.879 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.877 -5.748 0.524 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.358 -6.077 1.401 1.00 0.21 H new ATOM 0 HG2 ARG A 25 4.997 -6.317 3.506 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.544 -6.118 2.547 1.00 0.26 H new ATOM 0 HD2 ARG A 25 4.293 -8.095 1.140 1.00 0.77 H new ATOM 0 HD3 ARG A 25 5.610 -8.335 2.271 1.00 0.77 H new ATOM 0 HE ARG A 25 3.180 -8.213 3.763 1.00 1.30 H new ATOM 0 HH11 ARG A 25 4.956 -10.311 1.537 1.00 2.22 H new ATOM 0 HH12 ARG A 25 4.130 -11.776 2.077 1.00 2.22 H new ATOM 0 HH21 ARG A 25 2.107 -10.096 4.429 1.00 2.76 H new ATOM 0 HH22 ARG A 25 2.524 -11.654 3.708 1.00 2.76 H new ATOM 442 N THR A 26 5.956 -2.682 -0.012 1.00 0.31 N ATOM 443 CA THR A 26 6.834 -1.951 -0.912 1.00 0.41 C ATOM 444 C THR A 26 7.277 -0.638 -0.266 1.00 0.48 C ATOM 445 O THR A 26 8.271 -0.036 -0.671 1.00 0.63 O ATOM 446 CB THR A 26 6.183 -1.682 -2.295 1.00 0.41 C ATOM 447 OG1 THR A 26 7.204 -1.502 -3.285 1.00 1.27 O ATOM 448 CG2 THR A 26 5.290 -0.445 -2.276 1.00 1.04 C ATOM 0 H THR A 26 4.959 -2.527 -0.164 1.00 0.31 H new ATOM 0 HA THR A 26 7.706 -2.580 -1.091 1.00 0.41 H new ATOM 0 HB THR A 26 5.564 -2.546 -2.536 1.00 0.41 H new ATOM 0 HG1 THR A 26 7.088 -2.163 -3.999 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.855 -0.295 -3.264 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.492 -0.583 -1.546 1.00 1.04 H new ATOM 0 HG23 THR A 26 5.883 0.428 -2.004 1.00 1.04 H new ATOM 456 N HIS A 27 6.546 -0.208 0.759 1.00 0.44 N ATOM 457 CA HIS A 27 6.922 0.982 1.505 1.00 0.56 C ATOM 458 C HIS A 27 7.838 0.603 2.649 1.00 0.67 C ATOM 459 O HIS A 27 8.979 1.051 2.724 1.00 0.83 O ATOM 460 CB HIS A 27 5.695 1.709 2.058 1.00 0.55 C ATOM 461 CG HIS A 27 4.880 2.406 1.020 1.00 0.44 C ATOM 462 ND1 HIS A 27 5.380 3.372 0.154 1.00 0.39 N ATOM 463 CD2 HIS A 27 3.568 2.266 0.710 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.375 3.773 -0.639 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.282 3.128 -0.326 1.00 0.29 N ATOM 0 H HIS A 27 5.695 -0.665 1.088 1.00 0.44 H new ATOM 0 HA HIS A 27 7.438 1.655 0.820 1.00 0.56 H new ATOM 0 HB2 HIS A 27 5.063 0.989 2.578 1.00 0.55 H new ATOM 0 HB3 HIS A 27 6.022 2.439 2.799 1.00 0.55 H new ATOM 0 HD1 HIS A 27 6.340 3.715 0.127 1.00 0.39 H new ATOM 0 HD2 HIS A 27 2.870 1.597 1.190 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.457 4.516 -1.418 1.00 0.30 H new ATOM 473 N THR A 28 7.330 -0.242 3.529 1.00 0.66 N ATOM 474 CA THR A 28 8.077 -0.689 4.683 1.00 0.78 C ATOM 475 C THR A 28 8.824 -1.979 4.351 1.00 0.98 C ATOM 476 O THR A 28 8.455 -3.067 4.796 1.00 1.49 O ATOM 477 CB THR A 28 7.129 -0.909 5.874 1.00 1.10 C ATOM 478 OG1 THR A 28 6.206 0.186 5.947 1.00 1.83 O ATOM 479 CG2 THR A 28 7.897 -1.006 7.182 1.00 1.04 C ATOM 0 H THR A 28 6.391 -0.634 3.461 1.00 0.66 H new ATOM 0 HA THR A 28 8.804 0.077 4.955 1.00 0.78 H new ATOM 0 HB THR A 28 6.597 -1.848 5.721 1.00 1.10 H new ATOM 0 HG1 THR A 28 5.598 0.051 6.703 1.00 1.83 H new ATOM 0 HG21 THR A 28 7.198 -1.161 8.004 1.00 1.04 H new ATOM 0 HG22 THR A 28 8.593 -1.844 7.134 1.00 1.04 H new ATOM 0 HG23 THR A 28 8.452 -0.083 7.347 1.00 1.04 H new ATOM 487 N GLY A 29 9.863 -1.847 3.542 1.00 1.21 N ATOM 488 CA GLY A 29 10.639 -3.000 3.133 1.00 1.55 C ATOM 489 C GLY A 29 12.096 -2.656 2.927 1.00 2.26 C ATOM 490 O GLY A 29 12.797 -3.332 2.172 1.00 2.90 O ATOM 0 H GLY A 29 10.185 -0.958 3.159 1.00 1.21 H new ATOM 0 HA2 GLY A 29 10.554 -3.781 3.889 1.00 1.55 H new ATOM 0 HA3 GLY A 29 10.228 -3.405 2.208 1.00 1.55 H new ATOM 494 N GLU A 30 12.541 -1.595 3.597 1.00 2.78 N ATOM 495 CA GLU A 30 13.926 -1.131 3.519 1.00 3.75 C ATOM 496 C GLU A 30 14.314 -0.765 2.088 1.00 4.14 C ATOM 497 O GLU A 30 15.383 -1.141 1.603 1.00 4.74 O ATOM 498 CB GLU A 30 14.883 -2.185 4.081 1.00 4.38 C ATOM 499 CG GLU A 30 14.665 -2.469 5.557 1.00 4.85 C ATOM 500 CD GLU A 30 14.719 -1.212 6.400 1.00 5.64 C ATOM 501 OE1 GLU A 30 13.661 -0.778 6.899 1.00 5.79 O ATOM 502 OE2 GLU A 30 15.820 -0.650 6.570 1.00 6.35 O1- ATOM 0 H GLU A 30 11.952 -1.032 4.210 1.00 2.78 H new ATOM 0 HA GLU A 30 14.005 -0.230 4.127 1.00 3.75 H new ATOM 0 HB2 GLU A 30 14.763 -3.111 3.519 1.00 4.38 H new ATOM 0 HB3 GLU A 30 15.909 -1.851 3.930 1.00 4.38 H new ATOM 0 HG2 GLU A 30 13.698 -2.953 5.692 1.00 4.85 H new ATOM 0 HG3 GLU A 30 15.424 -3.170 5.905 1.00 4.85 H new ATOM 509 N LYS A 31 13.440 -0.025 1.421 1.00 4.30 N ATOM 510 CA LYS A 31 13.706 0.428 0.066 1.00 5.19 C ATOM 511 C LYS A 31 14.180 1.875 0.079 1.00 5.84 C ATOM 512 O LYS A 31 13.385 2.810 -0.027 1.00 6.55 O ATOM 513 CB LYS A 31 12.463 0.284 -0.817 1.00 5.67 C ATOM 514 CG LYS A 31 12.036 -1.158 -1.046 1.00 6.00 C ATOM 515 CD LYS A 31 10.960 -1.250 -2.114 1.00 6.87 C ATOM 516 CE LYS A 31 10.552 -2.690 -2.378 1.00 7.65 C ATOM 517 NZ LYS A 31 9.618 -2.798 -3.531 1.00 8.32 N1+ ATOM 0 H LYS A 31 12.540 0.274 1.798 1.00 4.30 H new ATOM 0 HA LYS A 31 14.493 -0.199 -0.353 1.00 5.19 H new ATOM 0 HB2 LYS A 31 11.638 0.829 -0.358 1.00 5.67 H new ATOM 0 HB3 LYS A 31 12.658 0.753 -1.782 1.00 5.67 H new ATOM 0 HG2 LYS A 31 12.900 -1.753 -1.344 1.00 6.00 H new ATOM 0 HG3 LYS A 31 11.664 -1.582 -0.114 1.00 6.00 H new ATOM 0 HD2 LYS A 31 10.088 -0.676 -1.802 1.00 6.87 H new ATOM 0 HD3 LYS A 31 11.324 -0.800 -3.037 1.00 6.87 H new ATOM 0 HE2 LYS A 31 11.441 -3.290 -2.573 1.00 7.65 H new ATOM 0 HE3 LYS A 31 10.079 -3.103 -1.487 1.00 7.65 H new ATOM 0 HZ1 LYS A 31 9.270 -3.775 -3.606 1.00 8.32 H new ATOM 0 HZ2 LYS A 31 8.814 -2.155 -3.388 1.00 8.32 H new ATOM 0 HZ3 LYS A 31 10.116 -2.540 -4.407 1.00 8.32 H new HETATM 531 N NH2 A 32 15.479 2.055 0.221 1.00 5.96 N TER 534 NH2 A 32 HETATM 535 ZN ZN A 101 1.512 3.316 -1.217 1.00 0.26 ZN