USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 hydrogens (20 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 4 NLE H : A 4 NLE N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 8 NVA HD2 : A 8 NVA CD : A 9 CYS N :(H bumps) USER MOD NoAdj-H: A 8 NVA HD1 : A 8 NVA CD : A 9 CYS SG :(H bumps) USER MOD NoAdj-H: A 8 NVA H2 : A 8 NVA N : A 7 TRP C :(H bumps) USER MOD NoAdj-H: A 8 NVA H : A 8 NVA N : A 7 TRP C :(H bumps) USER MOD NoAdj-H: A 9 CYS H : A 9 CYS N : A 8 NVA CD :(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 24 LYS NZ :NH3+ -174:sc= 1.17 (180deg=-0.00906) USER MOD Set 1.2: A 28 THR OG1 : rot 55:sc= 1.25 USER MOD Single : A 1 ARG N :NH3+ -167:sc= -0.0141 (180deg=-0.209) USER MOD Single : A 6 THR OG1 : rot -39:sc= 0.861 USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0484) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.56! C(o=-1.6!,f=-6.7!) USER MOD Single : A 26 THR OG1 : rot -66:sc= 1.18 USER MOD Single : A 31 LYS NZ :NH3+ -165:sc= -0.0485 (180deg=-0.261) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.192 3.395 -4.169 1.00 1.05 N ATOM 2 CA ARG A 1 -12.481 2.211 -4.699 1.00 0.93 C ATOM 3 C ARG A 1 -11.515 1.671 -3.657 1.00 0.76 C ATOM 4 O ARG A 1 -10.720 2.427 -3.103 1.00 0.76 O ATOM 5 CB ARG A 1 -11.710 2.575 -5.973 1.00 1.04 C ATOM 6 CG ARG A 1 -12.602 3.031 -7.114 1.00 1.50 C ATOM 7 CD ARG A 1 -11.792 3.428 -8.335 1.00 1.77 C ATOM 8 NE ARG A 1 -12.648 3.925 -9.410 1.00 1.93 N ATOM 9 CZ ARG A 1 -12.233 4.741 -10.378 1.00 2.59 C ATOM 10 NH1 ARG A 1 -10.976 5.162 -10.413 1.00 3.04 N1+ ATOM 11 NH2 ARG A 1 -13.083 5.142 -11.310 1.00 3.28 N ATOM 0 H1 ARG A 1 -13.996 3.623 -4.788 1.00 1.05 H new ATOM 0 H2 ARG A 1 -13.540 3.191 -3.211 1.00 1.05 H new ATOM 0 H3 ARG A 1 -12.540 4.205 -4.135 1.00 1.05 H new ATOM 0 HA ARG A 1 -13.219 1.445 -4.938 1.00 0.93 H new ATOM 0 HB2 ARG A 1 -10.996 3.366 -5.742 1.00 1.04 H new ATOM 0 HB3 ARG A 1 -11.132 1.710 -6.298 1.00 1.04 H new ATOM 0 HG2 ARG A 1 -13.292 2.230 -7.379 1.00 1.50 H new ATOM 0 HG3 ARG A 1 -13.207 3.877 -6.788 1.00 1.50 H new ATOM 0 HD2 ARG A 1 -11.070 4.197 -8.059 1.00 1.77 H new ATOM 0 HD3 ARG A 1 -11.223 2.569 -8.690 1.00 1.77 H new ATOM 0 HE ARG A 1 -13.624 3.629 -9.420 1.00 1.93 H new ATOM 0 HH11 ARG A 1 -10.317 4.861 -9.695 1.00 3.04 H new ATOM 0 HH12 ARG A 1 -10.668 5.787 -11.158 1.00 3.04 H new ATOM 0 HH21 ARG A 1 -14.053 4.826 -11.286 1.00 3.28 H new ATOM 0 HH22 ARG A 1 -12.768 5.767 -12.052 1.00 3.28 H new ATOM 27 N PRO A 2 -11.584 0.365 -3.349 1.00 0.72 N ATOM 28 CA PRO A 2 -10.648 -0.267 -2.422 1.00 0.65 C ATOM 29 C PRO A 2 -9.233 -0.298 -2.982 1.00 0.55 C ATOM 30 O PRO A 2 -8.925 -1.087 -3.876 1.00 0.83 O ATOM 31 CB PRO A 2 -11.177 -1.700 -2.262 1.00 0.79 C ATOM 32 CG PRO A 2 -12.562 -1.678 -2.816 1.00 0.96 C ATOM 33 CD PRO A 2 -12.579 -0.594 -3.857 1.00 0.85 C ATOM 0 HA PRO A 2 -10.590 0.279 -1.480 1.00 0.65 H new ATOM 0 HB2 PRO A 2 -10.551 -2.412 -2.800 1.00 0.79 H new ATOM 0 HB3 PRO A 2 -11.178 -2.003 -1.215 1.00 0.79 H new ATOM 0 HG2 PRO A 2 -12.822 -2.642 -3.253 1.00 0.96 H new ATOM 0 HG3 PRO A 2 -13.292 -1.477 -2.032 1.00 0.96 H new ATOM 0 HD2 PRO A 2 -12.307 -0.975 -4.841 1.00 0.85 H new ATOM 0 HD3 PRO A 2 -13.566 -0.140 -3.952 1.00 0.85 H new ATOM 41 N PHE A 3 -8.374 0.560 -2.453 1.00 0.24 N ATOM 42 CA PHE A 3 -6.985 0.600 -2.877 1.00 0.23 C ATOM 43 C PHE A 3 -6.224 -0.531 -2.209 1.00 0.32 C ATOM 44 O PHE A 3 -5.832 -0.435 -1.050 1.00 0.69 O ATOM 45 CB PHE A 3 -6.357 1.950 -2.537 1.00 0.19 C ATOM 46 CG PHE A 3 -6.948 3.095 -3.305 1.00 0.16 C ATOM 47 CD1 PHE A 3 -6.554 3.355 -4.607 1.00 0.24 C ATOM 48 CD2 PHE A 3 -7.897 3.914 -2.720 1.00 0.16 C ATOM 49 CE1 PHE A 3 -7.097 4.411 -5.311 1.00 0.30 C ATOM 50 CE2 PHE A 3 -8.446 4.971 -3.418 1.00 0.22 C ATOM 51 CZ PHE A 3 -8.039 5.208 -4.739 1.00 0.29 C ATOM 0 H PHE A 3 -8.615 1.237 -1.730 1.00 0.24 H new ATOM 0 HA PHE A 3 -6.936 0.474 -3.959 1.00 0.23 H new ATOM 0 HB2 PHE A 3 -6.476 2.139 -1.470 1.00 0.19 H new ATOM 0 HB3 PHE A 3 -5.286 1.904 -2.735 1.00 0.19 H new ATOM 0 HD1 PHE A 3 -5.814 2.725 -5.077 1.00 0.24 H new ATOM 0 HD2 PHE A 3 -8.212 3.724 -1.705 1.00 0.16 H new ATOM 0 HE1 PHE A 3 -6.772 4.606 -6.322 1.00 0.30 H new ATOM 0 HE2 PHE A 3 -9.182 5.609 -2.951 1.00 0.22 H new ATOM 0 HZ PHE A 3 -8.473 6.022 -5.301 1.00 0.29 H new HETATM 61 N NLE A 4 -6.036 -1.608 -2.945 1.00 0.09 N HETATM 62 CA NLE A 4 -5.488 -2.833 -2.391 1.00 0.11 C HETATM 63 C NLE A 4 -4.018 -2.990 -2.751 1.00 0.12 C HETATM 64 O NLE A 4 -3.634 -2.844 -3.912 1.00 0.22 O HETATM 65 CB NLE A 4 -6.280 -4.029 -2.925 1.00 0.17 C HETATM 66 CG NLE A 4 -5.841 -5.375 -2.368 1.00 0.23 C HETATM 67 CD NLE A 4 -6.533 -6.525 -3.085 1.00 0.38 C HETATM 68 CE NLE A 4 -8.038 -6.405 -2.958 1.00 0.83 C HETATM 0 HG3 NLE A 4 -4.761 -5.478 -2.470 1.00 0.23 H new HETATM 0 HG2 NLE A 4 -6.066 -5.420 -1.302 1.00 0.23 H new HETATM 0 HE3 NLE A 4 -8.317 -6.427 -1.905 1.00 0.83 H new HETATM 0 HE2 NLE A 4 -8.367 -5.465 -3.401 1.00 0.83 H new HETATM 0 HE1 NLE A 4 -8.514 -7.237 -3.477 1.00 0.83 H new HETATM 0 HD3 NLE A 4 -6.251 -6.527 -4.138 1.00 0.38 H new HETATM 0 HD2 NLE A 4 -6.202 -7.475 -2.665 1.00 0.38 H new HETATM 0 HB3 NLE A 4 -7.335 -3.882 -2.695 1.00 0.17 H new HETATM 0 HB2 NLE A 4 -6.190 -4.053 -4.011 1.00 0.17 H new HETATM 0 HA NLE A 4 -5.568 -2.787 -1.305 1.00 0.11 H new ATOM 80 N CYS A 5 -3.199 -3.281 -1.754 1.00 0.07 N ATOM 81 CA CYS A 5 -1.803 -3.589 -1.997 1.00 0.08 C ATOM 82 C CYS A 5 -1.669 -5.033 -2.462 1.00 0.13 C ATOM 83 O CYS A 5 -1.809 -5.971 -1.671 1.00 0.17 O ATOM 84 CB CYS A 5 -0.957 -3.359 -0.749 1.00 0.09 C ATOM 85 SG CYS A 5 0.786 -3.754 -0.995 1.00 0.11 S ATOM 0 H CYS A 5 -3.477 -3.310 -0.773 1.00 0.07 H new ATOM 0 HA CYS A 5 -1.437 -2.920 -2.776 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.048 -2.317 -0.442 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.350 -3.966 0.066 1.00 0.09 H new ATOM 90 N THR A 6 -1.401 -5.198 -3.747 1.00 0.19 N ATOM 91 CA THR A 6 -1.319 -6.515 -4.354 1.00 0.27 C ATOM 92 C THR A 6 0.122 -7.030 -4.362 1.00 0.28 C ATOM 93 O THR A 6 0.459 -7.957 -5.101 1.00 0.55 O ATOM 94 CB THR A 6 -1.886 -6.485 -5.793 1.00 0.36 C ATOM 95 OG1 THR A 6 -1.914 -7.804 -6.353 1.00 1.49 O ATOM 96 CG2 THR A 6 -1.066 -5.563 -6.686 1.00 1.25 C ATOM 0 H THR A 6 -1.235 -4.428 -4.395 1.00 0.19 H new ATOM 0 HA THR A 6 -1.920 -7.198 -3.754 1.00 0.27 H new ATOM 0 HB THR A 6 -2.904 -6.100 -5.739 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.105 -8.290 -6.087 1.00 1.49 H new ATOM 0 HG21 THR A 6 -1.487 -5.561 -7.691 1.00 1.25 H new ATOM 0 HG22 THR A 6 -1.088 -4.551 -6.282 1.00 1.25 H new ATOM 0 HG23 THR A 6 -0.035 -5.916 -6.725 1.00 1.25 H new ATOM 104 N TRP A 7 0.966 -6.425 -3.532 1.00 0.14 N ATOM 105 CA TRP A 7 2.357 -6.835 -3.421 1.00 0.13 C ATOM 106 C TRP A 7 2.439 -8.227 -2.803 1.00 0.14 C ATOM 107 O TRP A 7 2.211 -8.390 -1.602 1.00 0.15 O ATOM 108 CB TRP A 7 3.133 -5.830 -2.564 1.00 0.17 C ATOM 109 CG TRP A 7 4.619 -6.031 -2.583 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.507 -5.430 -3.423 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.393 -6.876 -1.720 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.782 -5.850 -3.142 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.739 -6.737 -2.100 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.078 -7.735 -0.664 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.768 -7.426 -1.462 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.100 -8.417 -0.032 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.430 -8.258 -0.432 1.00 0.49 C ATOM 0 H TRP A 7 0.707 -5.647 -2.926 1.00 0.14 H new ATOM 0 HA TRP A 7 2.801 -6.863 -4.416 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.909 -4.822 -2.912 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.781 -5.898 -1.535 1.00 0.17 H new ATOM 0 HD1 TRP A 7 5.245 -4.725 -4.198 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.626 -5.550 -3.630 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.054 -7.864 -0.347 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.796 -7.307 -1.770 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 5.867 -9.084 0.785 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.206 -8.804 0.084 1.00 0.49 H new HETATM 128 N NVA A 8 2.734 -9.228 -3.632 1.00 0.16 N HETATM 129 CA NVA A 8 2.850 -10.608 -3.172 1.00 0.22 C HETATM 130 CB NVA A 8 4.107 -10.764 -2.307 1.00 0.33 C HETATM 131 CG NVA A 8 4.071 -11.952 -1.375 1.00 0.39 C HETATM 132 CD NVA A 8 2.907 -11.806 -0.453 1.00 0.26 C HETATM 133 C NVA A 8 1.569 -11.023 -2.428 1.00 0.17 C HETATM 134 O NVA A 8 0.475 -10.905 -2.986 1.00 0.23 O HETATM 0 HG3 NVA A 8 3.986 -12.877 -1.946 1.00 0.39 H new HETATM 0 HG2 NVA A 8 4.998 -12.013 -0.805 1.00 0.39 H new HETATM 0 HD3 NVA A 8 3.013 -10.888 0.124 1.00 0.26 H new HETATM 0 HB3 NVA A 8 4.975 -10.854 -2.960 1.00 0.33 H new HETATM 0 HB2 NVA A 8 4.244 -9.857 -1.718 1.00 0.33 H new HETATM 0 HA NVA A 8 2.958 -11.277 -4.026 1.00 0.22 H new ATOM 142 N CYS A 9 1.659 -11.506 -1.172 1.00 0.16 N ATOM 143 CA CYS A 9 0.459 -11.810 -0.395 1.00 0.17 C ATOM 144 C CYS A 9 0.232 -10.805 0.731 1.00 0.17 C ATOM 145 O CYS A 9 -0.212 -11.168 1.821 1.00 0.29 O ATOM 146 CB CYS A 9 0.759 -13.192 0.174 1.00 0.26 C ATOM 147 SG CYS A 9 2.515 -13.307 0.483 1.00 0.34 S ATOM 0 HA CYS A 9 -0.447 -11.768 -0.999 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.201 -13.352 1.096 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.446 -13.966 -0.526 1.00 0.26 H new ATOM 151 N CYS A 10 0.556 -9.544 0.466 1.00 0.10 N ATOM 152 CA CYS A 10 0.379 -8.490 1.450 1.00 0.11 C ATOM 153 C CYS A 10 -1.102 -8.325 1.777 1.00 0.16 C ATOM 154 O CYS A 10 -1.514 -8.519 2.926 1.00 0.23 O ATOM 155 CB CYS A 10 0.975 -7.182 0.926 1.00 0.10 C ATOM 156 SG CYS A 10 1.025 -5.829 2.121 1.00 0.12 S ATOM 0 H CYS A 10 0.943 -9.230 -0.424 1.00 0.10 H new ATOM 0 HA CYS A 10 0.902 -8.761 2.367 1.00 0.11 H new ATOM 0 HB2 CYS A 10 1.990 -7.377 0.579 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.398 -6.859 0.059 1.00 0.10 H new ATOM 161 N GLY A 11 -1.896 -7.997 0.759 1.00 0.18 N ATOM 162 CA GLY A 11 -3.334 -7.904 0.925 1.00 0.26 C ATOM 163 C GLY A 11 -3.750 -6.899 1.979 1.00 0.26 C ATOM 164 O GLY A 11 -4.233 -7.272 3.047 1.00 0.50 O ATOM 0 H GLY A 11 -1.564 -7.793 -0.184 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.786 -7.629 -0.028 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.726 -8.885 1.193 1.00 0.26 H new ATOM 168 N LYS A 12 -3.556 -5.626 1.686 1.00 0.17 N ATOM 169 CA LYS A 12 -3.955 -4.571 2.600 1.00 0.17 C ATOM 170 C LYS A 12 -4.717 -3.498 1.835 1.00 0.13 C ATOM 171 O LYS A 12 -4.242 -2.999 0.814 1.00 0.12 O ATOM 172 CB LYS A 12 -2.725 -3.984 3.302 1.00 0.22 C ATOM 173 CG LYS A 12 -3.061 -3.032 4.436 1.00 0.80 C ATOM 174 CD LYS A 12 -1.824 -2.702 5.255 1.00 0.90 C ATOM 175 CE LYS A 12 -2.104 -1.632 6.298 1.00 1.54 C ATOM 176 NZ LYS A 12 -3.146 -2.049 7.271 1.00 2.30 N1+ ATOM 0 H LYS A 12 -3.125 -5.297 0.822 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.611 -4.982 3.367 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -2.118 -4.800 3.694 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -2.116 -3.458 2.567 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.489 -2.115 4.031 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.818 -3.480 5.079 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -1.464 -3.605 5.748 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -1.029 -2.363 4.591 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -1.183 -1.400 6.833 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -2.422 -0.717 5.799 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -3.241 -1.323 8.010 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -4.055 -2.163 6.779 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -2.872 -2.953 7.707 1.00 2.30 H new ATOM 190 N ARG A 13 -5.900 -3.161 2.323 1.00 0.15 N ATOM 191 CA ARG A 13 -6.786 -2.246 1.615 1.00 0.13 C ATOM 192 C ARG A 13 -6.787 -0.862 2.250 1.00 0.11 C ATOM 193 O ARG A 13 -6.674 -0.719 3.468 1.00 0.17 O ATOM 194 CB ARG A 13 -8.210 -2.803 1.584 1.00 0.20 C ATOM 195 CG ARG A 13 -8.326 -4.125 0.848 1.00 0.27 C ATOM 196 CD ARG A 13 -9.751 -4.650 0.860 1.00 0.37 C ATOM 197 NE ARG A 13 -9.875 -5.908 0.125 1.00 1.29 N ATOM 198 CZ ARG A 13 -10.994 -6.322 -0.468 1.00 1.74 C ATOM 199 NH1 ARG A 13 -12.098 -5.585 -0.408 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -11.009 -7.476 -1.122 1.00 2.85 N ATOM 0 H ARG A 13 -6.271 -3.507 3.208 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.412 -2.150 0.596 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.563 -2.933 2.607 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.867 -2.073 1.110 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.993 -3.999 -0.182 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.664 -4.858 1.309 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -10.075 -4.798 1.890 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -10.416 -3.906 0.421 1.00 0.37 H new ATOM 0 HE ARG A 13 -9.052 -6.507 0.062 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -12.092 -4.697 0.094 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -12.952 -5.907 -0.864 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -10.164 -8.046 -1.171 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -11.865 -7.794 -1.576 1.00 2.85 H new ATOM 214 N PHE A 14 -6.901 0.151 1.403 1.00 0.08 N ATOM 215 CA PHE A 14 -6.961 1.536 1.840 1.00 0.07 C ATOM 216 C PHE A 14 -8.105 2.242 1.124 1.00 0.11 C ATOM 217 O PHE A 14 -8.589 1.766 0.096 1.00 0.21 O ATOM 218 CB PHE A 14 -5.641 2.249 1.527 1.00 0.09 C ATOM 219 CG PHE A 14 -4.436 1.532 2.050 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.783 0.597 1.266 1.00 0.13 C ATOM 221 CD2 PHE A 14 -3.961 1.788 3.320 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.677 -0.070 1.743 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.854 1.126 3.804 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.213 0.195 3.013 1.00 0.17 C ATOM 0 H PHE A 14 -6.955 0.034 0.391 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.128 1.563 2.917 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.546 2.363 0.447 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.670 3.252 1.952 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.145 0.388 0.270 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.462 2.515 3.941 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.175 -0.799 1.124 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.489 1.335 4.799 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.346 -0.327 3.390 1.00 0.17 H new ATOM 234 N THR A 15 -8.546 3.360 1.670 1.00 0.11 N ATOM 235 CA THR A 15 -9.606 4.137 1.050 1.00 0.13 C ATOM 236 C THR A 15 -9.039 5.372 0.353 1.00 0.14 C ATOM 237 O THR A 15 -9.782 6.169 -0.225 1.00 0.23 O ATOM 238 CB THR A 15 -10.653 4.568 2.094 1.00 0.15 C ATOM 239 OG1 THR A 15 -10.001 5.169 3.219 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.483 3.381 2.560 1.00 1.14 C ATOM 0 H THR A 15 -8.188 3.751 2.541 1.00 0.11 H new ATOM 0 HA THR A 15 -10.089 3.502 0.307 1.00 0.13 H new ATOM 0 HB THR A 15 -11.320 5.292 1.626 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.672 5.442 3.879 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.214 3.715 3.297 1.00 1.14 H new ATOM 0 HG22 THR A 15 -12.001 2.942 1.707 1.00 1.14 H new ATOM 0 HG23 THR A 15 -10.829 2.634 3.010 1.00 1.14 H new ATOM 248 N ARG A 16 -7.719 5.520 0.413 1.00 0.12 N ATOM 249 CA ARG A 16 -7.038 6.653 -0.206 1.00 0.15 C ATOM 250 C ARG A 16 -5.799 6.178 -0.962 1.00 0.12 C ATOM 251 O ARG A 16 -5.028 5.352 -0.463 1.00 0.11 O ATOM 252 CB ARG A 16 -6.630 7.678 0.857 1.00 0.24 C ATOM 253 CG ARG A 16 -7.793 8.255 1.646 1.00 0.41 C ATOM 254 CD ARG A 16 -7.317 9.332 2.606 1.00 1.07 C ATOM 255 NE ARG A 16 -6.697 10.453 1.900 1.00 1.91 N ATOM 256 CZ ARG A 16 -5.639 11.133 2.345 1.00 2.74 C ATOM 257 NH1 ARG A 16 -5.064 10.810 3.498 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -5.153 12.137 1.629 1.00 3.72 N ATOM 0 H ARG A 16 -7.096 4.866 0.887 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.726 7.124 -0.908 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.933 7.207 1.551 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.094 8.494 0.372 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.530 8.673 0.961 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.290 7.460 2.202 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -8.161 9.694 3.193 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -6.601 8.903 3.307 1.00 1.07 H new ATOM 0 HE ARG A 16 -7.101 10.734 1.007 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -5.431 10.036 4.052 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -4.255 11.336 3.830 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -5.588 12.387 0.741 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -4.344 12.659 1.966 1.00 3.72 H new ATOM 272 N SER A 17 -5.605 6.721 -2.160 1.00 0.15 N ATOM 273 CA SER A 17 -4.498 6.320 -3.023 1.00 0.17 C ATOM 274 C SER A 17 -3.163 6.778 -2.440 1.00 0.16 C ATOM 275 O SER A 17 -2.152 6.093 -2.584 1.00 0.20 O ATOM 276 CB SER A 17 -4.686 6.887 -4.436 1.00 0.24 C ATOM 277 OG SER A 17 -3.678 6.422 -5.321 1.00 0.81 O ATOM 0 H SER A 17 -6.204 7.445 -2.557 1.00 0.15 H new ATOM 0 HA SER A 17 -4.490 5.232 -3.083 1.00 0.17 H new ATOM 0 HB2 SER A 17 -5.666 6.601 -4.817 1.00 0.24 H new ATOM 0 HB3 SER A 17 -4.664 7.976 -4.398 1.00 0.24 H new ATOM 0 HG SER A 17 -3.826 6.800 -6.213 1.00 0.81 H new ATOM 283 N ASP A 18 -3.169 7.932 -1.777 1.00 0.16 N ATOM 284 CA ASP A 18 -1.964 8.454 -1.131 1.00 0.22 C ATOM 285 C ASP A 18 -1.551 7.569 0.033 1.00 0.15 C ATOM 286 O ASP A 18 -0.369 7.460 0.356 1.00 0.16 O ATOM 287 CB ASP A 18 -2.174 9.887 -0.627 1.00 0.34 C ATOM 288 CG ASP A 18 -2.229 10.908 -1.743 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.170 11.460 -2.106 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.330 11.149 -2.281 1.00 1.12 O1- ATOM 0 H ASP A 18 -3.993 8.524 -1.672 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.173 8.459 -1.881 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.101 9.932 -0.055 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.365 10.148 0.056 1.00 0.34 H new ATOM 295 N GLU A 19 -2.537 6.929 0.651 1.00 0.11 N ATOM 296 CA GLU A 19 -2.292 6.051 1.784 1.00 0.10 C ATOM 297 C GLU A 19 -1.670 4.750 1.293 1.00 0.08 C ATOM 298 O GLU A 19 -0.720 4.236 1.886 1.00 0.10 O ATOM 299 CB GLU A 19 -3.598 5.769 2.530 1.00 0.12 C ATOM 300 CG GLU A 19 -3.398 5.142 3.899 1.00 0.17 C ATOM 301 CD GLU A 19 -2.705 6.069 4.875 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.462 6.038 4.955 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.403 6.836 5.571 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.518 7.004 0.383 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.603 6.539 2.473 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.149 6.703 2.645 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.216 5.107 1.924 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.367 4.853 4.306 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.811 4.229 3.793 1.00 0.17 H new ATOM 310 N LEU A 20 -2.212 4.231 0.195 1.00 0.08 N ATOM 311 CA LEU A 20 -1.653 3.052 -0.456 1.00 0.10 C ATOM 312 C LEU A 20 -0.240 3.337 -0.954 1.00 0.10 C ATOM 313 O LEU A 20 0.652 2.503 -0.828 1.00 0.11 O ATOM 314 CB LEU A 20 -2.546 2.612 -1.622 1.00 0.12 C ATOM 315 CG LEU A 20 -1.963 1.511 -2.515 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.696 0.246 -1.716 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.894 1.211 -3.677 1.00 0.20 C ATOM 0 H LEU A 20 -3.040 4.610 -0.263 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.608 2.244 0.274 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.497 2.264 -1.218 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.762 3.483 -2.241 1.00 0.12 H new ATOM 0 HG LEU A 20 -1.015 1.872 -2.913 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.283 -0.519 -2.373 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -0.985 0.462 -0.919 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.629 -0.114 -1.282 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.460 0.427 -4.298 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.859 0.879 -3.294 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -3.032 2.112 -4.275 1.00 0.20 H new ATOM 329 N GLN A 21 -0.046 4.523 -1.519 1.00 0.12 N ATOM 330 CA GLN A 21 1.271 4.955 -1.967 1.00 0.16 C ATOM 331 C GLN A 21 2.242 5.009 -0.790 1.00 0.13 C ATOM 332 O GLN A 21 3.363 4.496 -0.864 1.00 0.14 O ATOM 333 CB GLN A 21 1.168 6.329 -2.637 1.00 0.21 C ATOM 334 CG GLN A 21 2.492 6.888 -3.137 1.00 1.16 C ATOM 335 CD GLN A 21 3.118 6.052 -4.241 1.00 1.70 C ATOM 336 OE1 GLN A 21 2.960 4.830 -4.291 1.00 2.24 O ATOM 337 NE2 GLN A 21 3.831 6.706 -5.139 1.00 2.40 N ATOM 0 H GLN A 21 -0.788 5.205 -1.678 1.00 0.12 H new ATOM 0 HA GLN A 21 1.651 4.236 -2.693 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.477 6.259 -3.477 1.00 0.21 H new ATOM 0 HB3 GLN A 21 0.735 7.034 -1.927 1.00 0.21 H new ATOM 0 HG2 GLN A 21 2.335 7.903 -3.503 1.00 1.16 H new ATOM 0 HG3 GLN A 21 3.189 6.955 -2.302 1.00 1.16 H new ATOM 0 HE21 GLN A 21 3.940 7.717 -5.066 1.00 2.40 H new ATOM 0 HE22 GLN A 21 4.273 6.200 -5.906 1.00 2.40 H new ATOM 346 N ARG A 22 1.788 5.625 0.297 1.00 0.13 N ATOM 347 CA ARG A 22 2.562 5.702 1.529 1.00 0.14 C ATOM 348 C ARG A 22 2.968 4.307 1.986 1.00 0.09 C ATOM 349 O ARG A 22 4.139 4.046 2.274 1.00 0.11 O ATOM 350 CB ARG A 22 1.732 6.393 2.615 1.00 0.21 C ATOM 351 CG ARG A 22 2.408 6.465 3.974 1.00 0.35 C ATOM 352 CD ARG A 22 1.558 7.253 4.959 1.00 0.50 C ATOM 353 NE ARG A 22 1.386 8.642 4.537 1.00 1.17 N ATOM 354 CZ ARG A 22 0.214 9.278 4.497 1.00 1.79 C ATOM 355 NH1 ARG A 22 -0.910 8.642 4.802 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 0.167 10.548 4.124 1.00 2.56 N ATOM 0 H ARG A 22 0.878 6.082 0.348 1.00 0.13 H new ATOM 0 HA ARG A 22 3.466 6.282 1.346 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.497 7.405 2.286 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.785 5.865 2.722 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.575 5.458 4.356 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.386 6.935 3.874 1.00 0.35 H new ATOM 0 HD2 ARG A 22 0.581 6.779 5.057 1.00 0.50 H new ATOM 0 HD3 ARG A 22 2.025 7.227 5.944 1.00 0.50 H new ATOM 0 HE ARG A 22 2.218 9.160 4.254 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.883 7.658 5.070 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -1.801 9.137 4.768 1.00 1.82 H new ATOM 0 HH21 ARG A 22 1.025 11.037 3.868 1.00 2.56 H new ATOM 0 HH22 ARG A 22 -0.727 11.037 4.092 1.00 2.56 H new ATOM 370 N HIS A 23 1.993 3.412 2.015 1.00 0.07 N ATOM 371 CA HIS A 23 2.219 2.039 2.424 1.00 0.08 C ATOM 372 C HIS A 23 3.191 1.337 1.477 1.00 0.08 C ATOM 373 O HIS A 23 4.121 0.674 1.923 1.00 0.10 O ATOM 374 CB HIS A 23 0.886 1.280 2.489 1.00 0.12 C ATOM 375 CG HIS A 23 1.050 -0.205 2.561 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.155 -0.938 3.741 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.217 -1.090 1.554 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.403 -2.218 3.403 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.444 -2.323 2.101 1.00 0.11 N ATOM 0 H HIS A 23 1.028 3.618 1.757 1.00 0.07 H new ATOM 0 HA HIS A 23 2.667 2.047 3.417 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.326 1.619 3.361 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.291 1.530 1.611 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.061 -0.572 4.688 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.178 -0.863 0.499 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.546 -3.031 4.099 1.00 0.14 H new ATOM 387 N LYS A 24 2.976 1.488 0.175 1.00 0.10 N ATOM 388 CA LYS A 24 3.789 0.795 -0.825 1.00 0.18 C ATOM 389 C LYS A 24 5.266 1.144 -0.679 1.00 0.14 C ATOM 390 O LYS A 24 6.139 0.353 -1.044 1.00 0.16 O ATOM 391 CB LYS A 24 3.312 1.127 -2.242 1.00 0.29 C ATOM 392 CG LYS A 24 4.050 0.353 -3.327 1.00 0.43 C ATOM 393 CD LYS A 24 3.503 0.664 -4.710 1.00 1.11 C ATOM 394 CE LYS A 24 4.178 -0.180 -5.783 1.00 1.80 C ATOM 395 NZ LYS A 24 5.605 0.196 -5.983 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.246 2.084 -0.216 1.00 0.10 H new ATOM 0 HA LYS A 24 3.671 -0.275 -0.655 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.245 0.915 -2.317 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.438 2.195 -2.419 1.00 0.29 H new ATOM 0 HG2 LYS A 24 5.111 0.599 -3.292 1.00 0.43 H new ATOM 0 HG3 LYS A 24 3.964 -0.716 -3.134 1.00 0.43 H new ATOM 0 HD2 LYS A 24 2.428 0.482 -4.726 1.00 1.11 H new ATOM 0 HD3 LYS A 24 3.651 1.721 -4.931 1.00 1.11 H new ATOM 0 HE2 LYS A 24 4.117 -1.232 -5.506 1.00 1.80 H new ATOM 0 HE3 LYS A 24 3.639 -0.066 -6.724 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 5.994 -0.333 -6.790 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 5.672 1.216 -6.174 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 6.148 -0.032 -5.126 1.00 2.17 H new ATOM 409 N ARG A 25 5.547 2.316 -0.114 1.00 0.14 N ATOM 410 CA ARG A 25 6.925 2.752 0.075 1.00 0.18 C ATOM 411 C ARG A 25 7.641 1.915 1.132 1.00 0.10 C ATOM 412 O ARG A 25 8.835 2.097 1.367 1.00 0.14 O ATOM 413 CB ARG A 25 6.979 4.235 0.438 1.00 0.33 C ATOM 414 CG ARG A 25 6.517 5.139 -0.692 1.00 0.48 C ATOM 415 CD ARG A 25 6.619 6.609 -0.320 1.00 0.65 C ATOM 416 NE ARG A 25 6.206 7.475 -1.420 1.00 1.51 N ATOM 417 CZ ARG A 25 5.848 8.750 -1.276 1.00 1.93 C ATOM 418 NH1 ARG A 25 5.877 9.323 -0.079 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 5.472 9.459 -2.331 1.00 3.06 N ATOM 0 H ARG A 25 4.843 2.975 0.218 1.00 0.14 H new ATOM 0 HA ARG A 25 7.446 2.606 -0.871 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.357 4.412 1.315 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.000 4.499 0.713 1.00 0.33 H new ATOM 0 HG2 ARG A 25 7.119 4.947 -1.580 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.485 4.900 -0.949 1.00 0.48 H new ATOM 0 HD2 ARG A 25 5.997 6.807 0.553 1.00 0.65 H new ATOM 0 HD3 ARG A 25 7.646 6.843 -0.039 1.00 0.65 H new ATOM 0 HE ARG A 25 6.191 7.078 -2.360 1.00 1.51 H new ATOM 0 HH11 ARG A 25 6.174 8.787 0.736 1.00 1.52 H new ATOM 0 HH12 ARG A 25 5.602 10.300 0.026 1.00 1.52 H new ATOM 0 HH21 ARG A 25 5.456 9.028 -3.256 1.00 3.06 H new ATOM 0 HH22 ARG A 25 5.198 10.435 -2.218 1.00 3.06 H new ATOM 433 N THR A 26 6.916 1.005 1.773 1.00 0.09 N ATOM 434 CA THR A 26 7.539 0.053 2.678 1.00 0.14 C ATOM 435 C THR A 26 8.198 -1.068 1.879 1.00 0.15 C ATOM 436 O THR A 26 9.275 -1.554 2.232 1.00 0.24 O ATOM 437 CB THR A 26 6.528 -0.558 3.677 1.00 0.22 C ATOM 438 OG1 THR A 26 5.489 -1.260 2.982 1.00 0.24 O ATOM 439 CG2 THR A 26 5.908 0.519 4.556 1.00 0.26 C ATOM 0 H THR A 26 5.905 0.908 1.683 1.00 0.09 H new ATOM 0 HA THR A 26 8.287 0.599 3.253 1.00 0.14 H new ATOM 0 HB THR A 26 7.075 -1.258 4.309 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.957 -0.624 2.460 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.201 0.061 5.248 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.692 1.025 5.119 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.386 1.243 3.931 1.00 0.26 H new ATOM 447 N HIS A 27 7.551 -1.462 0.785 1.00 0.13 N ATOM 448 CA HIS A 27 8.078 -2.509 -0.077 1.00 0.17 C ATOM 449 C HIS A 27 9.088 -1.913 -1.043 1.00 0.19 C ATOM 450 O HIS A 27 10.234 -2.353 -1.118 1.00 0.29 O ATOM 451 CB HIS A 27 6.964 -3.188 -0.884 1.00 0.18 C ATOM 452 CG HIS A 27 5.799 -3.676 -0.080 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.874 -4.647 0.915 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.491 -3.328 -0.168 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.626 -4.852 1.382 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.786 -4.075 0.750 1.00 0.14 N ATOM 0 H HIS A 27 6.661 -1.070 0.477 1.00 0.13 H new ATOM 0 HA HIS A 27 8.551 -3.257 0.559 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.599 -2.484 -1.632 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.392 -4.033 -1.423 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.721 -5.118 1.233 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.075 -2.593 -0.841 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.360 -5.552 2.160 1.00 0.18 H new ATOM 464 N THR A 28 8.651 -0.893 -1.768 1.00 0.24 N ATOM 465 CA THR A 28 9.480 -0.246 -2.763 1.00 0.33 C ATOM 466 C THR A 28 9.797 1.183 -2.343 1.00 0.59 C ATOM 467 O THR A 28 9.222 2.143 -2.864 1.00 0.97 O ATOM 468 CB THR A 28 8.785 -0.242 -4.138 1.00 0.66 C ATOM 469 OG1 THR A 28 7.464 0.304 -4.015 1.00 1.71 O ATOM 470 CG2 THR A 28 8.703 -1.648 -4.714 1.00 1.12 C ATOM 0 H THR A 28 7.716 -0.496 -1.680 1.00 0.24 H new ATOM 0 HA THR A 28 10.410 -0.809 -2.844 1.00 0.33 H new ATOM 0 HB THR A 28 9.376 0.375 -4.815 1.00 0.66 H new ATOM 0 HG1 THR A 28 7.514 1.193 -3.606 1.00 1.71 H new ATOM 0 HG21 THR A 28 8.208 -1.615 -5.685 1.00 1.12 H new ATOM 0 HG22 THR A 28 9.708 -2.052 -4.833 1.00 1.12 H new ATOM 0 HG23 THR A 28 8.134 -2.286 -4.038 1.00 1.12 H new ATOM 478 N GLY A 29 10.695 1.319 -1.384 1.00 1.07 N ATOM 479 CA GLY A 29 11.075 2.630 -0.908 1.00 1.46 C ATOM 480 C GLY A 29 12.535 2.918 -1.169 1.00 1.83 C ATOM 481 O GLY A 29 13.319 1.995 -1.399 1.00 2.59 O ATOM 0 H GLY A 29 11.170 0.542 -0.924 1.00 1.07 H new ATOM 0 HA2 GLY A 29 10.462 3.387 -1.397 1.00 1.46 H new ATOM 0 HA3 GLY A 29 10.876 2.701 0.161 1.00 1.46 H new ATOM 485 N GLU A 30 12.905 4.187 -1.137 1.00 1.95 N ATOM 486 CA GLU A 30 14.283 4.589 -1.378 1.00 2.76 C ATOM 487 C GLU A 30 14.810 5.363 -0.179 1.00 3.05 C ATOM 488 O GLU A 30 14.843 6.597 -0.182 1.00 3.18 O ATOM 489 CB GLU A 30 14.386 5.439 -2.647 1.00 3.39 C ATOM 490 CG GLU A 30 14.016 4.691 -3.919 1.00 4.24 C ATOM 491 CD GLU A 30 14.107 5.564 -5.151 1.00 5.19 C ATOM 492 OE1 GLU A 30 15.217 5.697 -5.712 1.00 5.65 O ATOM 493 OE2 GLU A 30 13.071 6.115 -5.571 1.00 5.72 O1- ATOM 0 H GLU A 30 12.268 4.961 -0.946 1.00 1.95 H new ATOM 0 HA GLU A 30 14.889 3.694 -1.520 1.00 2.76 H new ATOM 0 HB2 GLU A 30 13.735 6.308 -2.545 1.00 3.39 H new ATOM 0 HB3 GLU A 30 15.405 5.814 -2.740 1.00 3.39 H new ATOM 0 HG2 GLU A 30 14.676 3.832 -4.037 1.00 4.24 H new ATOM 0 HG3 GLU A 30 13.002 4.303 -3.827 1.00 4.24 H new ATOM 500 N LYS A 31 15.208 4.629 0.849 1.00 3.71 N ATOM 501 CA LYS A 31 15.690 5.229 2.081 1.00 4.61 C ATOM 502 C LYS A 31 17.183 5.518 1.988 1.00 5.25 C ATOM 503 O LYS A 31 18.007 4.829 2.589 1.00 5.63 O ATOM 504 CB LYS A 31 15.410 4.301 3.266 1.00 5.04 C ATOM 505 CG LYS A 31 13.937 3.998 3.472 1.00 5.73 C ATOM 506 CD LYS A 31 13.716 3.093 4.675 1.00 6.57 C ATOM 507 CE LYS A 31 12.237 2.829 4.916 1.00 7.08 C ATOM 508 NZ LYS A 31 11.472 4.087 5.142 1.00 7.96 N1+ ATOM 0 H LYS A 31 15.206 3.609 0.852 1.00 3.71 H new ATOM 0 HA LYS A 31 15.162 6.170 2.234 1.00 4.61 H new ATOM 0 HB2 LYS A 31 15.947 3.364 3.117 1.00 5.04 H new ATOM 0 HB3 LYS A 31 15.808 4.755 4.173 1.00 5.04 H new ATOM 0 HG2 LYS A 31 13.389 4.930 3.611 1.00 5.73 H new ATOM 0 HG3 LYS A 31 13.534 3.522 2.578 1.00 5.73 H new ATOM 0 HD2 LYS A 31 14.234 2.147 4.519 1.00 6.57 H new ATOM 0 HD3 LYS A 31 14.153 3.553 5.561 1.00 6.57 H new ATOM 0 HE2 LYS A 31 11.819 2.300 4.059 1.00 7.08 H new ATOM 0 HE3 LYS A 31 12.122 2.175 5.781 1.00 7.08 H new ATOM 0 HZ1 LYS A 31 10.542 3.860 5.548 1.00 7.96 H new ATOM 0 HZ2 LYS A 31 11.996 4.699 5.800 1.00 7.96 H new ATOM 0 HZ3 LYS A 31 11.343 4.582 4.237 1.00 7.96 H new HETATM 522 N NH2 A 32 17.526 6.549 1.243 1.00 5.68 N TER 525 NH2 A 32 HETATM 526 ZN ZN A 101 1.815 -3.962 1.042 1.00 0.11 ZN