USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 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 21 GLN : amide:sc= 0.935 K(o=2.2,f=-9.1!) USER MOD Set 1.2: A 24 LYS NZ :NH3+ 149:sc= 1.23 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -172:sc= 0 (180deg=-0.0823) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00708 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0254 USER MOD Single : A 26 THR OG1 : rot -92:sc= 1.22 USER MOD Single : A 28 THR OG1 : rot 176:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.966 3.200 -4.360 1.00 1.05 N ATOM 2 CA ARG A 1 -13.080 2.084 -4.763 1.00 0.93 C ATOM 3 C ARG A 1 -12.023 1.833 -3.697 1.00 0.76 C ATOM 4 O ARG A 1 -11.384 2.772 -3.221 1.00 0.76 O ATOM 5 CB ARG A 1 -12.384 2.400 -6.089 1.00 1.04 C ATOM 6 CG ARG A 1 -13.334 2.606 -7.256 1.00 1.50 C ATOM 7 CD ARG A 1 -12.574 2.865 -8.546 1.00 1.77 C ATOM 8 NE ARG A 1 -11.647 3.992 -8.418 1.00 1.93 N ATOM 9 CZ ARG A 1 -10.351 3.933 -8.735 1.00 2.59 C ATOM 10 NH1 ARG A 1 -9.821 2.801 -9.182 1.00 3.04 N1+ ATOM 11 NH2 ARG A 1 -9.584 5.005 -8.593 1.00 3.28 N ATOM 0 H1 ARG A 1 -14.760 3.271 -5.028 1.00 1.05 H new ATOM 0 H2 ARG A 1 -14.333 3.024 -3.403 1.00 1.05 H new ATOM 0 H3 ARG A 1 -13.428 4.090 -4.366 1.00 1.05 H new ATOM 0 HA ARG A 1 -13.697 1.193 -4.882 1.00 0.93 H new ATOM 0 HB2 ARG A 1 -11.779 3.298 -5.964 1.00 1.04 H new ATOM 0 HB3 ARG A 1 -11.700 1.586 -6.331 1.00 1.04 H new ATOM 0 HG2 ARG A 1 -13.965 1.725 -7.374 1.00 1.50 H new ATOM 0 HG3 ARG A 1 -13.995 3.447 -7.046 1.00 1.50 H new ATOM 0 HD2 ARG A 1 -12.020 1.969 -8.827 1.00 1.77 H new ATOM 0 HD3 ARG A 1 -13.282 3.067 -9.350 1.00 1.77 H new ATOM 0 HE ARG A 1 -12.014 4.876 -8.065 1.00 1.93 H new ATOM 0 HH11 ARG A 1 -10.404 1.971 -9.285 1.00 3.04 H new ATOM 0 HH12 ARG A 1 -8.831 2.762 -9.423 1.00 3.04 H new ATOM 0 HH21 ARG A 1 -9.984 5.875 -8.242 1.00 3.28 H new ATOM 0 HH22 ARG A 1 -8.594 4.960 -8.835 1.00 3.28 H new ATOM 27 N PRO A 2 -11.826 0.571 -3.297 1.00 0.72 N ATOM 28 CA PRO A 2 -10.799 0.209 -2.330 1.00 0.65 C ATOM 29 C PRO A 2 -9.429 0.037 -2.981 1.00 0.55 C ATOM 30 O PRO A 2 -9.288 -0.634 -4.008 1.00 0.83 O ATOM 31 CB PRO A 2 -11.307 -1.115 -1.770 1.00 0.79 C ATOM 32 CG PRO A 2 -12.063 -1.736 -2.895 1.00 0.96 C ATOM 33 CD PRO A 2 -12.592 -0.606 -3.746 1.00 0.85 C ATOM 0 HA PRO A 2 -10.651 0.977 -1.571 1.00 0.65 H new ATOM 0 HB2 PRO A 2 -10.483 -1.751 -1.448 1.00 0.79 H new ATOM 0 HB3 PRO A 2 -11.947 -0.958 -0.902 1.00 0.79 H new ATOM 0 HG2 PRO A 2 -11.416 -2.390 -3.480 1.00 0.96 H new ATOM 0 HG3 PRO A 2 -12.880 -2.351 -2.518 1.00 0.96 H new ATOM 0 HD2 PRO A 2 -12.438 -0.801 -4.807 1.00 0.85 H new ATOM 0 HD3 PRO A 2 -13.663 -0.464 -3.600 1.00 0.85 H new ATOM 41 N PHE A 3 -8.425 0.647 -2.380 1.00 0.24 N ATOM 42 CA PHE A 3 -7.066 0.568 -2.885 1.00 0.23 C ATOM 43 C PHE A 3 -6.333 -0.580 -2.213 1.00 0.32 C ATOM 44 O PHE A 3 -5.973 -0.502 -1.044 1.00 0.69 O ATOM 45 CB PHE A 3 -6.343 1.891 -2.648 1.00 0.19 C ATOM 46 CG PHE A 3 -6.970 3.039 -3.384 1.00 0.16 C ATOM 47 CD1 PHE A 3 -6.679 3.255 -4.721 1.00 0.24 C ATOM 48 CD2 PHE A 3 -7.856 3.893 -2.748 1.00 0.16 C ATOM 49 CE1 PHE A 3 -7.258 4.302 -5.410 1.00 0.30 C ATOM 50 CE2 PHE A 3 -8.438 4.943 -3.430 1.00 0.22 C ATOM 51 CZ PHE A 3 -8.140 5.148 -4.763 1.00 0.29 C ATOM 0 H PHE A 3 -8.526 1.208 -1.534 1.00 0.24 H new ATOM 0 HA PHE A 3 -7.089 0.380 -3.958 1.00 0.23 H new ATOM 0 HB2 PHE A 3 -6.337 2.110 -1.580 1.00 0.19 H new ATOM 0 HB3 PHE A 3 -5.303 1.792 -2.958 1.00 0.19 H new ATOM 0 HD1 PHE A 3 -5.991 2.597 -5.230 1.00 0.24 H new ATOM 0 HD2 PHE A 3 -8.094 3.736 -1.706 1.00 0.16 H new ATOM 0 HE1 PHE A 3 -7.023 4.460 -6.452 1.00 0.30 H new ATOM 0 HE2 PHE A 3 -9.125 5.603 -2.922 1.00 0.22 H new ATOM 0 HZ PHE A 3 -8.595 5.968 -5.299 1.00 0.29 H new HETATM 61 N NLE A 4 -6.127 -1.650 -2.956 1.00 0.09 N HETATM 62 CA NLE A 4 -5.564 -2.869 -2.401 1.00 0.11 C HETATM 63 C NLE A 4 -4.109 -3.033 -2.811 1.00 0.12 C HETATM 64 O NLE A 4 -3.777 -2.970 -3.997 1.00 0.22 O HETATM 65 CB NLE A 4 -6.388 -4.074 -2.863 1.00 0.17 C HETATM 66 CG NLE A 4 -5.947 -5.403 -2.266 1.00 0.23 C HETATM 67 CD NLE A 4 -6.876 -6.529 -2.693 1.00 0.38 C HETATM 68 CE NLE A 4 -6.452 -7.834 -2.057 1.00 0.83 C HETATM 0 HG3 NLE A 4 -4.928 -5.628 -2.583 1.00 0.23 H new HETATM 0 HG2 NLE A 4 -5.934 -5.330 -1.178 1.00 0.23 H new HETATM 0 HE3 NLE A 4 -5.436 -8.077 -2.367 1.00 0.83 H new HETATM 0 HE2 NLE A 4 -6.487 -7.738 -0.972 1.00 0.83 H new HETATM 0 HE1 NLE A 4 -7.127 -8.629 -2.373 1.00 0.83 H new HETATM 0 HD3 NLE A 4 -7.900 -6.293 -2.405 1.00 0.38 H new HETATM 0 HD2 NLE A 4 -6.865 -6.626 -3.779 1.00 0.38 H new HETATM 0 HB3 NLE A 4 -7.434 -3.904 -2.607 1.00 0.17 H new HETATM 0 HB2 NLE A 4 -6.333 -4.141 -3.950 1.00 0.17 H new HETATM 0 HA NLE A 4 -5.600 -2.805 -1.313 1.00 0.11 H new ATOM 80 N CYS A 5 -3.249 -3.233 -1.822 1.00 0.07 N ATOM 81 CA CYS A 5 -1.833 -3.450 -2.063 1.00 0.08 C ATOM 82 C CYS A 5 -1.603 -4.833 -2.656 1.00 0.13 C ATOM 83 O CYS A 5 -1.561 -5.835 -1.933 1.00 0.17 O ATOM 84 CB CYS A 5 -1.035 -3.293 -0.766 1.00 0.09 C ATOM 85 SG CYS A 5 0.737 -3.576 -0.965 1.00 0.11 S ATOM 0 H CYS A 5 -3.513 -3.249 -0.837 1.00 0.07 H new ATOM 0 HA CYS A 5 -1.488 -2.700 -2.775 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.192 -2.288 -0.373 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.424 -3.990 -0.024 1.00 0.09 H new ATOM 90 N THR A 6 -1.463 -4.882 -3.971 1.00 0.19 N ATOM 91 CA THR A 6 -1.249 -6.133 -4.674 1.00 0.27 C ATOM 92 C THR A 6 0.246 -6.435 -4.762 1.00 0.28 C ATOM 93 O THR A 6 0.823 -6.543 -5.848 1.00 0.55 O ATOM 94 CB THR A 6 -1.870 -6.072 -6.080 1.00 0.36 C ATOM 95 OG1 THR A 6 -3.127 -5.384 -6.008 1.00 1.49 O ATOM 96 CG2 THR A 6 -2.090 -7.470 -6.642 1.00 1.25 C ATOM 0 H THR A 6 -1.494 -4.061 -4.576 1.00 0.19 H new ATOM 0 HA THR A 6 -1.736 -6.935 -4.119 1.00 0.27 H new ATOM 0 HB THR A 6 -1.185 -5.541 -6.741 1.00 0.36 H new ATOM 0 HG1 THR A 6 -3.528 -5.340 -6.901 1.00 1.49 H new ATOM 0 HG21 THR A 6 -2.530 -7.397 -7.637 1.00 1.25 H new ATOM 0 HG22 THR A 6 -1.135 -7.991 -6.705 1.00 1.25 H new ATOM 0 HG23 THR A 6 -2.763 -8.024 -5.987 1.00 1.25 H new ATOM 104 N TRP A 7 0.868 -6.540 -3.602 1.00 0.14 N ATOM 105 CA TRP A 7 2.280 -6.845 -3.507 1.00 0.13 C ATOM 106 C TRP A 7 2.458 -8.182 -2.803 1.00 0.14 C ATOM 107 O TRP A 7 2.196 -8.290 -1.602 1.00 0.15 O ATOM 108 CB TRP A 7 3.000 -5.737 -2.733 1.00 0.17 C ATOM 109 CG TRP A 7 4.493 -5.848 -2.763 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.338 -5.252 -3.652 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.322 -6.593 -1.860 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.638 -5.582 -3.361 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.654 -6.405 -2.267 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.067 -7.402 -0.750 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.726 -6.995 -1.601 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.130 -7.985 -0.092 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.443 -7.780 -0.520 1.00 0.49 C ATOM 0 H TRP A 7 0.407 -6.416 -2.701 1.00 0.14 H new ATOM 0 HA TRP A 7 2.710 -6.906 -4.507 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.709 -4.771 -3.145 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.665 -5.755 -1.696 1.00 0.17 H new ATOM 0 HD1 TRP A 7 5.029 -4.613 -4.466 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.459 -5.265 -3.876 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.055 -7.568 -0.413 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.743 -6.837 -1.928 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 5.943 -8.610 0.769 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.253 -8.253 0.016 1.00 0.49 H new HETATM 128 N NVA A 8 2.878 -9.201 -3.552 1.00 0.16 N HETATM 129 CA NVA A 8 3.049 -10.541 -3.001 1.00 0.22 C HETATM 130 CB NVA A 8 4.238 -10.560 -2.034 1.00 0.33 C HETATM 131 CG NVA A 8 4.215 -11.706 -1.049 1.00 0.39 C HETATM 132 CD NVA A 8 2.968 -11.620 -0.230 1.00 0.26 C HETATM 133 C NVA A 8 1.744 -10.991 -2.328 1.00 0.17 C HETATM 134 O NVA A 8 0.690 -10.965 -2.969 1.00 0.23 O HETATM 0 HG3 NVA A 8 4.253 -12.658 -1.578 1.00 0.39 H new HETATM 0 HG2 NVA A 8 5.093 -11.665 -0.404 1.00 0.39 H new HETATM 0 HD3 NVA A 8 2.951 -10.673 0.309 1.00 0.26 H new HETATM 0 HB3 NVA A 8 5.161 -10.610 -2.611 1.00 0.33 H new HETATM 0 HB2 NVA A 8 4.258 -9.621 -1.481 1.00 0.33 H new HETATM 0 HA NVA A 8 3.270 -11.249 -3.800 1.00 0.22 H new ATOM 142 N CYS A 9 1.765 -11.406 -1.047 1.00 0.16 N ATOM 143 CA CYS A 9 0.527 -11.728 -0.339 1.00 0.17 C ATOM 144 C CYS A 9 0.184 -10.693 0.731 1.00 0.17 C ATOM 145 O CYS A 9 -0.344 -11.033 1.791 1.00 0.29 O ATOM 146 CB CYS A 9 0.840 -13.077 0.300 1.00 0.26 C ATOM 147 SG CYS A 9 2.584 -13.135 0.692 1.00 0.34 S ATOM 0 HA CYS A 9 -0.338 -11.742 -1.003 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.245 -13.215 1.203 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.579 -13.887 -0.381 1.00 0.26 H new ATOM 151 N CYS A 10 0.497 -9.430 0.456 1.00 0.10 N ATOM 152 CA CYS A 10 0.208 -8.351 1.389 1.00 0.11 C ATOM 153 C CYS A 10 -1.302 -8.119 1.460 1.00 0.16 C ATOM 154 O CYS A 10 -1.924 -8.385 2.490 1.00 0.23 O ATOM 155 CB CYS A 10 0.950 -7.083 0.955 1.00 0.10 C ATOM 156 SG CYS A 10 0.874 -5.710 2.125 1.00 0.12 S ATOM 0 H CYS A 10 0.951 -9.131 -0.407 1.00 0.10 H new ATOM 0 HA CYS A 10 0.554 -8.622 2.387 1.00 0.11 H new ATOM 0 HB2 CYS A 10 1.996 -7.335 0.782 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.540 -6.750 0.001 1.00 0.10 H new ATOM 161 N GLY A 11 -1.888 -7.656 0.361 1.00 0.18 N ATOM 162 CA GLY A 11 -3.335 -7.533 0.276 1.00 0.26 C ATOM 163 C GLY A 11 -3.952 -6.664 1.361 1.00 0.26 C ATOM 164 O GLY A 11 -4.984 -7.020 1.934 1.00 0.50 O ATOM 0 H GLY A 11 -1.386 -7.362 -0.477 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.597 -7.119 -0.698 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.777 -8.528 0.328 1.00 0.26 H new ATOM 168 N LYS A 12 -3.322 -5.538 1.656 1.00 0.17 N ATOM 169 CA LYS A 12 -3.888 -4.574 2.591 1.00 0.17 C ATOM 170 C LYS A 12 -4.648 -3.508 1.812 1.00 0.13 C ATOM 171 O LYS A 12 -4.168 -3.031 0.787 1.00 0.12 O ATOM 172 CB LYS A 12 -2.789 -3.941 3.452 1.00 0.22 C ATOM 173 CG LYS A 12 -3.327 -3.083 4.584 1.00 0.80 C ATOM 174 CD LYS A 12 -2.226 -2.662 5.546 1.00 0.90 C ATOM 175 CE LYS A 12 -2.784 -1.819 6.683 1.00 1.54 C ATOM 176 NZ LYS A 12 -1.718 -1.344 7.604 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.420 -5.268 1.263 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.577 -5.086 3.263 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -2.165 -4.731 3.870 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -2.147 -3.330 2.817 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.808 -2.196 4.171 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -4.093 -3.637 5.128 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -1.736 -3.547 5.952 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -1.466 -2.095 5.008 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -3.315 -0.961 6.271 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -3.512 -2.405 7.244 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -2.143 -0.774 8.363 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -1.228 -2.162 8.019 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -1.036 -0.763 7.076 1.00 2.30 H new ATOM 190 N ARG A 13 -5.833 -3.150 2.284 1.00 0.15 N ATOM 191 CA ARG A 13 -6.697 -2.236 1.548 1.00 0.13 C ATOM 192 C ARG A 13 -6.793 -0.880 2.237 1.00 0.11 C ATOM 193 O ARG A 13 -6.792 -0.789 3.465 1.00 0.17 O ATOM 194 CB ARG A 13 -8.091 -2.841 1.379 1.00 0.20 C ATOM 195 CG ARG A 13 -8.089 -4.160 0.627 1.00 0.27 C ATOM 196 CD ARG A 13 -9.488 -4.737 0.494 1.00 0.37 C ATOM 197 NE ARG A 13 -10.121 -4.947 1.794 1.00 1.29 N ATOM 198 CZ ARG A 13 -11.162 -5.749 1.994 1.00 1.74 C ATOM 199 NH1 ARG A 13 -11.682 -6.436 0.986 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -11.686 -5.863 3.208 1.00 2.85 N ATOM 0 H ARG A 13 -6.218 -3.477 3.170 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.253 -2.081 0.564 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.535 -2.993 2.363 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.726 -2.130 0.849 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.661 -4.012 -0.365 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.450 -4.874 1.147 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -10.102 -4.063 -0.103 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -9.440 -5.685 -0.043 1.00 0.37 H new ATOM 0 HE ARG A 13 -9.741 -4.447 2.598 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -11.283 -6.351 0.051 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -12.481 -7.050 1.146 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -11.290 -5.336 3.986 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -12.485 -6.478 3.363 1.00 2.85 H new ATOM 214 N PHE A 14 -6.870 0.168 1.428 1.00 0.08 N ATOM 215 CA PHE A 14 -6.945 1.536 1.922 1.00 0.07 C ATOM 216 C PHE A 14 -8.079 2.278 1.228 1.00 0.11 C ATOM 217 O PHE A 14 -8.521 1.884 0.149 1.00 0.21 O ATOM 218 CB PHE A 14 -5.625 2.263 1.654 1.00 0.09 C ATOM 219 CG PHE A 14 -4.428 1.532 2.172 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.761 0.623 1.370 1.00 0.13 C ATOM 221 CD2 PHE A 14 -3.974 1.749 3.460 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.662 -0.057 1.844 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.875 1.071 3.941 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.218 0.167 3.131 1.00 0.17 C ATOM 0 H PHE A 14 -6.882 0.094 0.411 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.132 1.511 2.996 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.513 2.413 0.580 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.664 3.251 2.112 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.106 0.445 0.362 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.486 2.457 4.095 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.148 -0.764 1.210 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.529 1.246 4.949 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.356 -0.365 3.505 1.00 0.17 H new ATOM 234 N THR A 15 -8.548 3.346 1.854 1.00 0.11 N ATOM 235 CA THR A 15 -9.588 4.180 1.272 1.00 0.13 C ATOM 236 C THR A 15 -8.977 5.384 0.555 1.00 0.14 C ATOM 237 O THR A 15 -9.679 6.191 -0.058 1.00 0.23 O ATOM 238 CB THR A 15 -10.571 4.666 2.354 1.00 0.15 C ATOM 239 OG1 THR A 15 -9.844 5.195 3.474 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.477 3.534 2.821 1.00 1.14 C ATOM 0 H THR A 15 -8.223 3.657 2.770 1.00 0.11 H new ATOM 0 HA THR A 15 -10.133 3.574 0.548 1.00 0.13 H new ATOM 0 HB THR A 15 -11.193 5.448 1.919 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.475 5.504 4.157 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.160 3.906 3.585 1.00 1.14 H new ATOM 0 HG22 THR A 15 -12.050 3.154 1.975 1.00 1.14 H new ATOM 0 HG23 THR A 15 -10.870 2.730 3.238 1.00 1.14 H new ATOM 248 N ARG A 16 -7.657 5.489 0.629 1.00 0.12 N ATOM 249 CA ARG A 16 -6.931 6.596 0.025 1.00 0.15 C ATOM 250 C ARG A 16 -5.792 6.063 -0.839 1.00 0.12 C ATOM 251 O ARG A 16 -5.023 5.196 -0.412 1.00 0.11 O ATOM 252 CB ARG A 16 -6.368 7.513 1.113 1.00 0.24 C ATOM 253 CG ARG A 16 -7.422 8.185 1.974 1.00 0.41 C ATOM 254 CD ARG A 16 -6.777 8.998 3.086 1.00 1.07 C ATOM 255 NE ARG A 16 -7.751 9.782 3.843 1.00 1.91 N ATOM 256 CZ ARG A 16 -7.430 10.585 4.854 1.00 2.74 C ATOM 257 NH1 ARG A 16 -6.170 10.675 5.257 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -8.369 11.292 5.467 1.00 3.72 N ATOM 0 H ARG A 16 -7.062 4.812 1.107 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.618 7.166 -0.600 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.708 6.931 1.756 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -5.756 8.283 0.642 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.042 8.834 1.356 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.081 7.431 2.405 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -6.250 8.327 3.764 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -6.031 9.667 2.657 1.00 1.07 H new ATOM 0 HE ARG A 16 -8.734 9.709 3.581 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -5.445 10.128 4.792 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -5.925 11.291 6.032 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -9.340 11.221 5.164 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -8.120 11.907 6.242 1.00 3.72 H new ATOM 272 N SER A 17 -5.685 6.596 -2.049 1.00 0.15 N ATOM 273 CA SER A 17 -4.674 6.160 -3.002 1.00 0.17 C ATOM 274 C SER A 17 -3.280 6.556 -2.533 1.00 0.16 C ATOM 275 O SER A 17 -2.330 5.787 -2.660 1.00 0.20 O ATOM 276 CB SER A 17 -4.972 6.770 -4.371 1.00 0.24 C ATOM 277 OG SER A 17 -5.324 8.138 -4.245 1.00 0.81 O ATOM 0 H SER A 17 -6.293 7.338 -2.396 1.00 0.15 H new ATOM 0 HA SER A 17 -4.703 5.073 -3.077 1.00 0.17 H new ATOM 0 HB2 SER A 17 -4.099 6.672 -5.016 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.784 6.223 -4.849 1.00 0.24 H new ATOM 0 HG SER A 17 -5.509 8.511 -5.132 1.00 0.81 H new ATOM 283 N ASP A 18 -3.172 7.756 -1.973 1.00 0.16 N ATOM 284 CA ASP A 18 -1.901 8.247 -1.448 1.00 0.22 C ATOM 285 C ASP A 18 -1.502 7.468 -0.206 1.00 0.15 C ATOM 286 O ASP A 18 -0.323 7.380 0.136 1.00 0.16 O ATOM 287 CB ASP A 18 -1.985 9.734 -1.108 1.00 0.34 C ATOM 288 CG ASP A 18 -2.228 10.598 -2.325 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.267 10.856 -3.081 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.380 11.031 -2.532 1.00 1.12 O1- ATOM 0 H ASP A 18 -3.950 8.408 -1.870 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.147 8.105 -2.222 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -2.788 9.893 -0.388 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.058 10.045 -0.626 1.00 0.34 H new ATOM 295 N GLU A 19 -2.494 6.910 0.471 1.00 0.11 N ATOM 296 CA GLU A 19 -2.254 6.109 1.658 1.00 0.10 C ATOM 297 C GLU A 19 -1.688 4.762 1.237 1.00 0.08 C ATOM 298 O GLU A 19 -0.761 4.241 1.860 1.00 0.10 O ATOM 299 CB GLU A 19 -3.555 5.936 2.445 1.00 0.12 C ATOM 300 CG GLU A 19 -3.372 5.369 3.839 1.00 0.17 C ATOM 301 CD GLU A 19 -4.653 5.413 4.646 1.00 1.01 C ATOM 302 OE1 GLU A 19 -5.372 4.391 4.687 1.00 1.86 O ATOM 303 OE2 GLU A 19 -4.951 6.465 5.243 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.477 6.999 0.215 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.535 6.609 2.307 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.051 6.904 2.522 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.221 5.280 1.884 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -3.024 4.338 3.768 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.597 5.931 4.360 1.00 0.17 H new ATOM 310 N LEU A 20 -2.245 4.216 0.160 1.00 0.08 N ATOM 311 CA LEU A 20 -1.705 3.012 -0.453 1.00 0.10 C ATOM 312 C LEU A 20 -0.278 3.251 -0.925 1.00 0.10 C ATOM 313 O LEU A 20 0.602 2.431 -0.689 1.00 0.11 O ATOM 314 CB LEU A 20 -2.574 2.566 -1.633 1.00 0.12 C ATOM 315 CG LEU A 20 -1.948 1.480 -2.516 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.719 0.208 -1.723 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.820 1.198 -3.728 1.00 0.20 C ATOM 0 H LEU A 20 -3.072 4.591 -0.305 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.704 2.222 0.298 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.525 2.198 -1.248 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.796 3.435 -2.252 1.00 0.12 H new ATOM 0 HG LEU A 20 -0.983 1.847 -2.866 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.274 -0.549 -2.369 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -1.047 0.414 -0.890 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.671 -0.157 -1.339 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.355 0.424 -4.339 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.802 0.859 -3.399 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -2.930 2.108 -4.317 1.00 0.20 H new ATOM 329 N GLN A 21 -0.058 4.377 -1.591 1.00 0.12 N ATOM 330 CA GLN A 21 1.269 4.726 -2.082 1.00 0.16 C ATOM 331 C GLN A 21 2.266 4.853 -0.934 1.00 0.13 C ATOM 332 O GLN A 21 3.381 4.327 -1.009 1.00 0.14 O ATOM 333 CB GLN A 21 1.220 6.023 -2.888 1.00 0.21 C ATOM 334 CG GLN A 21 0.515 5.875 -4.224 1.00 1.16 C ATOM 335 CD GLN A 21 1.231 4.907 -5.148 1.00 1.70 C ATOM 336 OE1 GLN A 21 0.955 3.706 -5.154 1.00 2.24 O ATOM 337 NE2 GLN A 21 2.161 5.423 -5.930 1.00 2.40 N ATOM 0 H GLN A 21 -0.781 5.064 -1.804 1.00 0.12 H new ATOM 0 HA GLN A 21 1.605 3.921 -2.735 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.713 6.788 -2.301 1.00 0.21 H new ATOM 0 HB3 GLN A 21 2.237 6.375 -3.059 1.00 0.21 H new ATOM 0 HG2 GLN A 21 -0.505 5.528 -4.058 1.00 1.16 H new ATOM 0 HG3 GLN A 21 0.446 6.850 -4.706 1.00 1.16 H new ATOM 0 HE21 GLN A 21 2.360 6.423 -5.895 1.00 2.40 H new ATOM 0 HE22 GLN A 21 2.681 4.822 -6.569 1.00 2.40 H new ATOM 346 N ARG A 22 1.861 5.541 0.131 1.00 0.13 N ATOM 347 CA ARG A 22 2.719 5.688 1.299 1.00 0.14 C ATOM 348 C ARG A 22 3.071 4.316 1.859 1.00 0.09 C ATOM 349 O ARG A 22 4.246 4.002 2.065 1.00 0.11 O ATOM 350 CB ARG A 22 2.051 6.547 2.376 1.00 0.21 C ATOM 351 CG ARG A 22 2.953 6.811 3.571 1.00 0.35 C ATOM 352 CD ARG A 22 2.263 7.669 4.617 1.00 0.50 C ATOM 353 NE ARG A 22 3.128 7.911 5.770 1.00 1.17 N ATOM 354 CZ ARG A 22 2.822 8.724 6.778 1.00 1.79 C ATOM 355 NH1 ARG A 22 1.664 9.376 6.786 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 3.679 8.884 7.780 1.00 2.56 N ATOM 0 H ARG A 22 0.953 6.000 0.208 1.00 0.13 H new ATOM 0 HA ARG A 22 3.633 6.195 0.989 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.750 7.499 1.938 1.00 0.21 H new ATOM 0 HB3 ARG A 22 1.142 6.051 2.717 1.00 0.21 H new ATOM 0 HG2 ARG A 22 3.252 5.863 4.018 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.864 7.307 3.237 1.00 0.35 H new ATOM 0 HD2 ARG A 22 1.972 8.621 4.173 1.00 0.50 H new ATOM 0 HD3 ARG A 22 1.347 7.177 4.945 1.00 0.50 H new ATOM 0 HE ARG A 22 4.024 7.425 5.804 1.00 1.17 H new ATOM 0 HH11 ARG A 22 1.005 9.254 6.017 1.00 1.82 H new ATOM 0 HH12 ARG A 22 1.434 9.998 7.561 1.00 1.82 H new ATOM 0 HH21 ARG A 22 4.568 8.385 7.775 1.00 2.56 H new ATOM 0 HH22 ARG A 22 3.448 9.506 8.554 1.00 2.56 H new ATOM 370 N HIS A 23 2.048 3.492 2.068 1.00 0.07 N ATOM 371 CA HIS A 23 2.245 2.130 2.541 1.00 0.08 C ATOM 372 C HIS A 23 3.180 1.367 1.603 1.00 0.08 C ATOM 373 O HIS A 23 4.106 0.703 2.049 1.00 0.10 O ATOM 374 CB HIS A 23 0.892 1.404 2.661 1.00 0.12 C ATOM 375 CG HIS A 23 1.016 -0.090 2.697 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.090 -0.853 3.860 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.173 -0.956 1.667 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.310 -2.133 3.492 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.364 -2.209 2.186 1.00 0.11 N ATOM 0 H HIS A 23 1.072 3.747 1.916 1.00 0.07 H new ATOM 0 HA HIS A 23 2.706 2.170 3.528 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.387 1.741 3.566 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.260 1.688 1.819 1.00 0.12 H new ATOM 0 HD1 HIS A 23 0.995 -0.508 4.815 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.151 -0.702 0.618 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.424 -2.966 4.170 1.00 0.14 H new ATOM 387 N LYS A 24 2.928 1.475 0.308 1.00 0.10 N ATOM 388 CA LYS A 24 3.697 0.758 -0.705 1.00 0.18 C ATOM 389 C LYS A 24 5.191 1.040 -0.581 1.00 0.14 C ATOM 390 O LYS A 24 6.025 0.176 -0.872 1.00 0.16 O ATOM 391 CB LYS A 24 3.207 1.144 -2.102 1.00 0.29 C ATOM 392 CG LYS A 24 3.943 0.452 -3.236 1.00 0.43 C ATOM 393 CD LYS A 24 3.467 0.954 -4.589 1.00 1.11 C ATOM 394 CE LYS A 24 2.011 0.585 -4.851 1.00 1.80 C ATOM 395 NZ LYS A 24 1.516 1.175 -6.122 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.186 2.061 -0.074 1.00 0.10 H new ATOM 0 HA LYS A 24 3.545 -0.310 -0.546 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.145 0.912 -2.179 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.307 2.222 -2.224 1.00 0.29 H new ATOM 0 HG2 LYS A 24 5.014 0.626 -3.137 1.00 0.43 H new ATOM 0 HG3 LYS A 24 3.788 -0.625 -3.170 1.00 0.43 H new ATOM 0 HD2 LYS A 24 3.581 2.037 -4.635 1.00 1.11 H new ATOM 0 HD3 LYS A 24 4.095 0.533 -5.374 1.00 1.11 H new ATOM 0 HE2 LYS A 24 1.912 -0.500 -4.890 1.00 1.80 H new ATOM 0 HE3 LYS A 24 1.393 0.932 -4.023 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 0.798 0.549 -6.539 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 1.095 2.107 -5.931 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 2.309 1.283 -6.787 1.00 2.17 H new ATOM 409 N ARG A 25 5.530 2.239 -0.120 1.00 0.14 N ATOM 410 CA ARG A 25 6.929 2.628 0.009 1.00 0.18 C ATOM 411 C ARG A 25 7.641 1.841 1.112 1.00 0.10 C ATOM 412 O ARG A 25 8.855 1.967 1.280 1.00 0.14 O ATOM 413 CB ARG A 25 7.047 4.130 0.251 1.00 0.33 C ATOM 414 CG ARG A 25 6.566 4.957 -0.929 1.00 0.48 C ATOM 415 CD ARG A 25 6.573 6.444 -0.621 1.00 0.65 C ATOM 416 NE ARG A 25 7.918 6.954 -0.375 1.00 1.51 N ATOM 417 CZ ARG A 25 8.172 8.181 0.070 1.00 1.93 C ATOM 418 NH1 ARG A 25 7.173 9.027 0.296 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 9.421 8.563 0.283 1.00 3.06 N ATOM 0 H ARG A 25 4.861 2.953 0.168 1.00 0.14 H new ATOM 0 HA ARG A 25 7.425 2.386 -0.931 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.469 4.397 1.136 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.087 4.378 0.463 1.00 0.33 H new ATOM 0 HG2 ARG A 25 7.203 4.762 -1.792 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.557 4.648 -1.201 1.00 0.48 H new ATOM 0 HD2 ARG A 25 6.128 6.987 -1.455 1.00 0.65 H new ATOM 0 HD3 ARG A 25 5.950 6.634 0.253 1.00 0.65 H new ATOM 0 HE ARG A 25 8.708 6.334 -0.555 1.00 1.51 H new ATOM 0 HH11 ARG A 25 6.210 8.736 0.128 1.00 1.52 H new ATOM 0 HH12 ARG A 25 7.369 9.968 0.637 1.00 1.52 H new ATOM 0 HH21 ARG A 25 10.189 7.916 0.106 1.00 3.06 H new ATOM 0 HH22 ARG A 25 9.615 9.504 0.624 1.00 3.06 H new ATOM 433 N THR A 26 6.895 1.032 1.860 1.00 0.09 N ATOM 434 CA THR A 26 7.510 0.117 2.812 1.00 0.14 C ATOM 435 C THR A 26 8.151 -1.042 2.062 1.00 0.15 C ATOM 436 O THR A 26 9.208 -1.547 2.445 1.00 0.24 O ATOM 437 CB THR A 26 6.499 -0.443 3.838 1.00 0.22 C ATOM 438 OG1 THR A 26 5.450 -1.157 3.171 1.00 0.24 O ATOM 439 CG2 THR A 26 5.901 0.671 4.684 1.00 0.26 C ATOM 0 H THR A 26 5.876 0.992 1.825 1.00 0.09 H new ATOM 0 HA THR A 26 8.260 0.684 3.364 1.00 0.14 H new ATOM 0 HB THR A 26 7.038 -1.126 4.494 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.702 -0.549 2.994 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.194 0.247 5.397 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.696 1.185 5.224 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.384 1.381 4.038 1.00 0.26 H new ATOM 447 N HIS A 27 7.506 -1.448 0.973 1.00 0.13 N ATOM 448 CA HIS A 27 8.029 -2.509 0.131 1.00 0.17 C ATOM 449 C HIS A 27 9.104 -1.941 -0.780 1.00 0.19 C ATOM 450 O HIS A 27 10.240 -2.413 -0.791 1.00 0.29 O ATOM 451 CB HIS A 27 6.924 -3.150 -0.718 1.00 0.18 C ATOM 452 CG HIS A 27 5.728 -3.632 0.050 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.763 -4.610 1.041 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.429 -3.259 -0.061 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.502 -4.791 1.485 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.690 -3.995 0.840 1.00 0.14 N ATOM 0 H HIS A 27 6.620 -1.056 0.656 1.00 0.13 H new ATOM 0 HA HIS A 27 8.449 -3.281 0.776 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.591 -2.425 -1.460 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.349 -3.992 -1.264 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.593 -5.101 1.372 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.040 -2.513 -0.739 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.208 -5.488 2.256 1.00 0.18 H new ATOM 464 N THR A 28 8.743 -0.898 -1.515 1.00 0.24 N ATOM 465 CA THR A 28 9.652 -0.290 -2.466 1.00 0.33 C ATOM 466 C THR A 28 9.120 1.064 -2.937 1.00 0.59 C ATOM 467 O THR A 28 7.921 1.230 -3.181 1.00 0.97 O ATOM 468 CB THR A 28 9.890 -1.222 -3.680 1.00 0.66 C ATOM 469 OG1 THR A 28 10.759 -0.595 -4.633 1.00 1.71 O ATOM 470 CG2 THR A 28 8.577 -1.604 -4.355 1.00 1.12 C ATOM 0 H THR A 28 7.824 -0.457 -1.468 1.00 0.24 H new ATOM 0 HA THR A 28 10.605 -0.133 -1.961 1.00 0.33 H new ATOM 0 HB THR A 28 10.361 -2.131 -3.307 1.00 0.66 H new ATOM 0 HG1 THR A 28 10.951 -1.221 -5.362 1.00 1.71 H new ATOM 0 HG21 THR A 28 8.781 -2.258 -5.203 1.00 1.12 H new ATOM 0 HG22 THR A 28 7.938 -2.124 -3.641 1.00 1.12 H new ATOM 0 HG23 THR A 28 8.072 -0.703 -4.705 1.00 1.12 H new ATOM 478 N GLY A 29 10.013 2.039 -3.023 1.00 1.07 N ATOM 479 CA GLY A 29 9.649 3.338 -3.547 1.00 1.46 C ATOM 480 C GLY A 29 10.165 3.528 -4.954 1.00 1.83 C ATOM 481 O GLY A 29 9.560 4.239 -5.757 1.00 2.59 O ATOM 0 H GLY A 29 10.988 1.952 -2.737 1.00 1.07 H new ATOM 0 HA2 GLY A 29 8.564 3.445 -3.538 1.00 1.46 H new ATOM 0 HA3 GLY A 29 10.052 4.119 -2.901 1.00 1.46 H new ATOM 485 N GLU A 30 11.286 2.885 -5.253 1.00 1.95 N ATOM 486 CA GLU A 30 11.879 2.941 -6.577 1.00 2.76 C ATOM 487 C GLU A 30 12.853 1.779 -6.746 1.00 3.05 C ATOM 488 O GLU A 30 13.516 1.386 -5.786 1.00 3.18 O ATOM 489 CB GLU A 30 12.602 4.277 -6.779 1.00 3.39 C ATOM 490 CG GLU A 30 13.007 4.535 -8.218 1.00 4.24 C ATOM 491 CD GLU A 30 13.718 5.857 -8.398 1.00 5.19 C ATOM 492 OE1 GLU A 30 14.961 5.857 -8.504 1.00 5.65 O ATOM 493 OE2 GLU A 30 13.037 6.903 -8.436 1.00 5.72 O1- ATOM 0 H GLU A 30 11.805 2.314 -4.587 1.00 1.95 H new ATOM 0 HA GLU A 30 11.092 2.861 -7.327 1.00 2.76 H new ATOM 0 HB2 GLU A 30 11.954 5.086 -6.442 1.00 3.39 H new ATOM 0 HB3 GLU A 30 13.492 4.298 -6.150 1.00 3.39 H new ATOM 0 HG2 GLU A 30 13.657 3.729 -8.558 1.00 4.24 H new ATOM 0 HG3 GLU A 30 12.119 4.516 -8.850 1.00 4.24 H new ATOM 500 N LYS A 31 12.929 1.240 -7.960 1.00 3.71 N ATOM 501 CA LYS A 31 13.764 0.078 -8.254 1.00 4.61 C ATOM 502 C LYS A 31 13.364 -1.093 -7.357 1.00 5.25 C ATOM 503 O LYS A 31 14.093 -1.492 -6.447 1.00 5.63 O ATOM 504 CB LYS A 31 15.256 0.416 -8.084 1.00 5.04 C ATOM 505 CG LYS A 31 16.200 -0.710 -8.488 1.00 5.73 C ATOM 506 CD LYS A 31 16.050 -1.070 -9.956 1.00 6.57 C ATOM 507 CE LYS A 31 16.983 -2.205 -10.348 1.00 7.08 C ATOM 508 NZ LYS A 31 16.884 -2.533 -11.795 1.00 7.96 N1+ ATOM 0 H LYS A 31 12.415 1.595 -8.766 1.00 3.71 H new ATOM 0 HA LYS A 31 13.607 -0.210 -9.293 1.00 4.61 H new ATOM 0 HB2 LYS A 31 15.487 1.300 -8.678 1.00 5.04 H new ATOM 0 HB3 LYS A 31 15.442 0.675 -7.042 1.00 5.04 H new ATOM 0 HG2 LYS A 31 17.229 -0.410 -8.290 1.00 5.73 H new ATOM 0 HG3 LYS A 31 16.001 -1.589 -7.876 1.00 5.73 H new ATOM 0 HD2 LYS A 31 15.019 -1.359 -10.158 1.00 6.57 H new ATOM 0 HD3 LYS A 31 16.262 -0.195 -10.570 1.00 6.57 H new ATOM 0 HE2 LYS A 31 18.010 -1.929 -10.108 1.00 7.08 H new ATOM 0 HE3 LYS A 31 16.745 -3.090 -9.758 1.00 7.08 H new ATOM 0 HZ1 LYS A 31 17.536 -3.311 -12.020 1.00 7.96 H new ATOM 0 HZ2 LYS A 31 15.910 -2.821 -12.020 1.00 7.96 H new ATOM 0 HZ3 LYS A 31 17.136 -1.696 -12.359 1.00 7.96 H new HETATM 522 N NH2 A 32 12.188 -1.633 -7.613 1.00 5.68 N TER 525 NH2 A 32 HETATM 526 ZN ZN A 101 1.715 -3.837 1.094 1.00 0.11 ZN