USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 259 hydrogens (82 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 12 MMO H2 : A 12 MMO N : A 11 LYS C :(H bumps) USER MOD NoAdj-H: A 17 B3D H2 : A 17 B3D N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 17 B3D H : A 17 B3D N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 21 HMR H2 : A 21 HMR N : A 20 GLN C :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HMR H2 : A 24 HMR N : A 23 LYS C :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 B3T HNA : A 27 B3T N : A 26 HIS C :(H bumps) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc=-0.000563 (180deg=-0.0557) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -32:sc= 0.581 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00376 USER MOD Single : A 17 B3D OE1 : rot 30:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.817 K(o=-0.82,f=-2.1!) USER MOD Single : A 21 HMR NH1 :NH3+ 180:sc= -0.0233 (180deg=-0.0233) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= 0.943 (180deg=0.79) USER MOD Single : A 24 HMR NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 B3T OD1 : rot -109:sc= 1.21 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= -0.0127 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.414 -0.136 4.277 1.00 0.94 N ATOM 2 CA PRO A 1 -10.364 -0.171 3.238 1.00 0.45 C ATOM 3 C PRO A 1 -9.009 0.124 3.860 1.00 0.37 C ATOM 4 O PRO A 1 -8.903 0.319 5.072 1.00 0.55 O ATOM 5 CB PRO A 1 -10.686 0.863 2.170 1.00 1.13 C ATOM 6 CG PRO A 1 -11.760 1.676 2.792 1.00 1.31 C ATOM 7 CD PRO A 1 -12.464 0.768 3.770 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.039 0.202 5.163 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.788 -1.069 4.448 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.330 -1.162 2.785 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.815 1.470 1.922 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.021 0.394 1.245 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.345 2.547 3.299 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.453 2.047 2.037 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -12.919 1.338 4.580 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.264 0.210 3.284 1.00 1.20 H new ATOM 17 N PHE A 2 -7.981 0.147 3.030 1.00 0.25 N ATOM 18 CA PHE A 2 -6.631 0.416 3.479 1.00 0.26 C ATOM 19 C PHE A 2 -6.062 1.573 2.673 1.00 0.26 C ATOM 20 O PHE A 2 -6.152 1.570 1.448 1.00 0.37 O ATOM 21 CB PHE A 2 -5.756 -0.828 3.302 1.00 0.34 C ATOM 22 CG PHE A 2 -6.359 -2.075 3.884 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.167 -2.897 3.113 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.129 -2.417 5.204 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.733 -4.034 3.652 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.689 -3.557 5.745 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.493 -4.365 4.968 1.00 0.35 C ATOM 0 H PHE A 2 -8.061 -0.020 2.027 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.646 0.679 4.537 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.573 -0.985 2.239 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.788 -0.650 3.770 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.355 -2.645 2.080 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.504 -1.785 5.818 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.364 -4.664 3.043 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.498 -3.816 6.776 1.00 0.41 H new ATOM 0 HZ PHE A 2 -7.934 -5.256 5.391 1.00 0.35 H new HETATM 37 N 9KK A 3 -5.488 2.586 3.328 1.00 0.29 N HETATM 38 CE 9KK A 3 -5.948 8.635 2.124 1.00 0.99 C HETATM 39 CD 9KK A 3 -6.325 7.369 2.861 1.00 0.93 C HETATM 40 CG 9KK A 3 -5.385 6.244 2.471 1.00 0.85 C HETATM 41 CB 9KK A 3 -5.783 4.926 3.114 1.00 0.45 C HETATM 42 CA 9KK A 3 -4.966 3.741 2.596 1.00 0.31 C HETATM 43 CM 9KK A 3 -5.366 2.535 4.798 1.00 0.43 C HETATM 44 C 9KK A 3 -3.482 3.974 2.828 1.00 0.39 C HETATM 45 O 9KK A 3 -3.035 4.208 3.955 1.00 0.68 O ATOM 59 N CYS A 4 -2.728 3.919 1.750 1.00 0.22 N ATOM 60 CA CYS A 4 -1.309 4.185 1.798 1.00 0.30 C ATOM 61 C CYS A 4 -1.071 5.654 2.118 1.00 0.67 C ATOM 62 O CYS A 4 -1.087 6.504 1.229 1.00 1.71 O ATOM 63 CB CYS A 4 -0.655 3.820 0.468 1.00 0.29 C ATOM 64 SG CYS A 4 1.125 4.102 0.447 1.00 0.40 S ATOM 0 H CYS A 4 -3.081 3.690 0.821 1.00 0.22 H new ATOM 0 HA CYS A 4 -0.861 3.574 2.581 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.852 2.770 0.250 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.118 4.403 -0.328 1.00 0.29 H new ATOM 69 N THR A 5 -0.854 5.945 3.387 1.00 0.40 N ATOM 70 CA THR A 5 -0.684 7.310 3.842 1.00 0.47 C ATOM 71 C THR A 5 0.802 7.675 3.869 1.00 0.41 C ATOM 72 O THR A 5 1.311 8.228 4.844 1.00 0.54 O ATOM 73 CB THR A 5 -1.309 7.484 5.240 1.00 0.82 C ATOM 74 OG1 THR A 5 -2.531 6.729 5.309 1.00 1.39 O ATOM 75 CG2 THR A 5 -1.609 8.947 5.533 1.00 1.47 C ATOM 0 H THR A 5 -0.791 5.246 4.127 1.00 0.40 H new ATOM 0 HA THR A 5 -1.192 7.980 3.149 1.00 0.47 H new ATOM 0 HB THR A 5 -0.596 7.124 5.981 1.00 0.82 H new ATOM 0 HG1 THR A 5 -2.931 6.835 6.197 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.049 9.036 6.526 1.00 1.47 H new ATOM 0 HG22 THR A 5 -0.685 9.523 5.492 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.309 9.331 4.790 1.00 1.47 H new ATOM 83 N TRP A 6 1.491 7.341 2.786 1.00 0.37 N ATOM 84 CA TRP A 6 2.910 7.625 2.649 1.00 0.47 C ATOM 85 C TRP A 6 3.100 9.088 2.271 1.00 0.61 C ATOM 86 O TRP A 6 2.195 9.703 1.706 1.00 0.63 O ATOM 87 CB TRP A 6 3.516 6.711 1.575 1.00 0.47 C ATOM 88 CG TRP A 6 5.014 6.689 1.550 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.834 7.569 0.909 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.868 5.725 2.172 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.147 7.227 1.115 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.194 6.093 1.881 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.641 4.591 2.953 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.288 5.366 2.343 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.726 3.868 3.409 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.034 4.258 3.103 1.00 0.94 C ATOM 0 H TRP A 6 1.082 6.867 1.981 1.00 0.37 H new ATOM 0 HA TRP A 6 3.416 7.437 3.596 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.153 5.695 1.733 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.154 7.030 0.598 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.499 8.413 0.324 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.956 7.735 0.756 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.635 4.284 3.197 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.299 5.666 2.110 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.562 2.987 4.012 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.861 3.671 3.475 1.00 0.94 H new HETATM 107 N AIB A 7 4.264 9.636 2.606 1.00 0.79 N HETATM 108 CA AIB A 7 4.620 11.017 2.256 1.00 0.99 C HETATM 109 C AIB A 7 4.435 11.229 0.742 1.00 0.94 C HETATM 110 O AIB A 7 5.241 10.752 -0.063 1.00 0.94 O HETATM 111 CB1 AIB A 7 6.067 11.274 2.627 1.00 1.21 C HETATM 112 CB2 AIB A 7 3.768 11.992 3.048 1.00 1.13 C HETATM 0 H AIB A 7 4.989 9.141 3.126 1.00 0.79 H new HETATM 0 HB11 AIB A 7 6.333 12.299 2.368 1.00 1.21 H new HETATM 0 HB12 AIB A 7 6.200 11.125 3.699 1.00 1.21 H new HETATM 0 HB13 AIB A 7 6.711 10.583 2.082 1.00 1.21 H new HETATM 0 HB21 AIB A 7 4.040 13.013 2.781 1.00 1.13 H new HETATM 0 HB22 AIB A 7 2.716 11.825 2.819 1.00 1.13 H new HETATM 0 HB23 AIB A 7 3.936 11.839 4.114 1.00 1.13 H new ATOM 120 N GLY A 8 3.364 11.914 0.360 1.00 0.95 N ATOM 121 CA GLY A 8 3.125 12.199 -1.041 1.00 0.93 C ATOM 122 C GLY A 8 2.302 11.126 -1.721 1.00 0.76 C ATOM 123 O GLY A 8 2.312 11.011 -2.947 1.00 0.83 O ATOM 0 H GLY A 8 2.656 12.278 0.997 1.00 0.95 H new ATOM 0 HA2 GLY A 8 2.612 13.157 -1.131 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.081 12.300 -1.556 1.00 0.93 H new ATOM 127 N CYS A 9 1.592 10.335 -0.931 1.00 0.61 N ATOM 128 CA CYS A 9 0.781 9.258 -1.467 1.00 0.55 C ATOM 129 C CYS A 9 -0.545 9.160 -0.715 1.00 0.92 C ATOM 130 O CYS A 9 -0.639 9.563 0.445 1.00 1.94 O ATOM 131 CB CYS A 9 1.546 7.943 -1.355 1.00 0.42 C ATOM 132 SG CYS A 9 0.875 6.606 -2.363 1.00 0.36 S ATOM 0 H CYS A 9 1.563 10.421 0.085 1.00 0.61 H new ATOM 0 HA CYS A 9 0.565 9.464 -2.515 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.583 8.114 -1.643 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.553 7.628 -0.312 1.00 0.42 H new ATOM 137 N GLY A 10 -1.565 8.630 -1.380 1.00 0.51 N ATOM 138 CA GLY A 10 -2.857 8.457 -0.747 1.00 0.65 C ATOM 139 C GLY A 10 -3.686 7.401 -1.446 1.00 0.58 C ATOM 140 O GLY A 10 -4.909 7.518 -1.536 1.00 0.90 O ATOM 0 H GLY A 10 -1.519 8.316 -2.349 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.716 8.177 0.297 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.395 9.405 -0.753 1.00 0.65 H new ATOM 144 N LYS A 11 -3.016 6.372 -1.943 1.00 0.37 N ATOM 145 CA LYS A 11 -3.675 5.314 -2.697 1.00 0.28 C ATOM 146 C LYS A 11 -4.484 4.406 -1.769 1.00 0.22 C ATOM 147 O LYS A 11 -4.009 4.038 -0.696 1.00 0.28 O ATOM 148 CB LYS A 11 -2.633 4.486 -3.455 1.00 0.36 C ATOM 149 CG LYS A 11 -1.906 5.251 -4.554 1.00 0.42 C ATOM 150 CD LYS A 11 -2.814 5.518 -5.745 1.00 0.67 C ATOM 151 CE LYS A 11 -2.072 6.205 -6.884 1.00 1.05 C ATOM 152 NZ LYS A 11 -1.576 7.556 -6.501 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.009 6.246 -1.837 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.359 5.776 -3.409 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -1.898 4.108 -2.744 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.125 3.619 -3.896 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.538 6.197 -4.157 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.036 4.682 -4.880 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.232 4.576 -6.100 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.652 6.140 -5.430 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.230 5.585 -7.192 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -2.735 6.294 -7.745 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.168 8.025 -7.335 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -2.366 8.125 -6.135 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -0.847 7.462 -5.765 1.00 1.40 H new HETATM 166 N MMO A 12 -5.715 4.030 -2.160 1.00 0.18 N HETATM 167 CA MMO A 12 -6.549 3.169 -1.299 1.00 0.17 C HETATM 168 C MMO A 12 -6.880 1.818 -1.932 1.00 0.14 C HETATM 169 O MMO A 12 -7.149 1.714 -3.129 1.00 0.25 O HETATM 170 CB MMO A 12 -7.827 3.973 -1.051 1.00 0.28 C HETATM 171 CG MMO A 12 -7.601 5.258 -0.269 1.00 0.38 C HETATM 172 CD MMO A 12 -8.913 5.938 0.084 1.00 0.55 C HETATM 173 NE MMO A 12 -9.696 6.288 -1.098 1.00 1.09 N HETATM 174 CZ MMO A 12 -10.568 7.293 -1.142 1.00 1.58 C HETATM 175 NH2 MMO A 12 -10.771 8.050 -0.071 1.00 1.59 N HETATM 176 NH1 MMO A 12 -11.245 7.537 -2.255 1.00 2.55 N HETATM 177 CN MMO A 12 -6.227 4.475 -3.477 1.00 0.27 C HETATM 0 HH22 MMO A 12 -11.440 8.819 -0.109 1.00 1.59 H new HETATM 0 HH21 MMO A 12 -10.258 7.863 0.790 1.00 1.59 H new HETATM 0 HH11 MMO A 12 -11.862 8.336 -2.110 1.00 2.55 H new HETATM 0 HCG2 MMO A 12 -7.049 5.036 0.644 1.00 0.38 H new HETATM 0 HCG1 MMO A 12 -6.985 5.938 -0.857 1.00 0.38 H new HETATM 0 HCD2 MMO A 12 -9.500 5.278 0.723 1.00 0.55 H new HETATM 0 HCD1 MMO A 12 -8.708 6.840 0.660 1.00 0.55 H new HETATM 0 HCB2 MMO A 12 -8.283 4.218 -2.010 1.00 0.28 H new HETATM 0 HCB1 MMO A 12 -8.538 3.349 -0.510 1.00 0.28 H new HETATM 0 HE MMO A 12 -9.567 5.728 -1.941 1.00 1.09 H new HETATM 0 HC3 MMO A 12 -6.437 3.605 -4.099 1.00 0.27 H new HETATM 0 HC2 MMO A 12 -7.142 5.050 -3.336 1.00 0.27 H new HETATM 0 HC1 MMO A 12 -5.479 5.098 -3.967 1.00 0.27 H new HETATM 0 HA MMO A 12 -6.015 2.922 -0.382 1.00 0.17 H new ATOM 193 N PHE A 13 -6.859 0.782 -1.109 1.00 0.13 N ATOM 194 CA PHE A 13 -7.043 -0.586 -1.571 1.00 0.12 C ATOM 195 C PHE A 13 -8.003 -1.332 -0.652 1.00 0.16 C ATOM 196 O PHE A 13 -8.180 -0.956 0.506 1.00 0.32 O ATOM 197 CB PHE A 13 -5.687 -1.296 -1.607 1.00 0.18 C ATOM 198 CG PHE A 13 -4.694 -0.616 -2.505 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.599 -0.973 -3.840 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.849 0.365 -2.014 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.681 -0.365 -4.670 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.928 0.980 -2.840 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.873 0.668 -4.161 1.00 0.36 C ATOM 0 H PHE A 13 -6.714 0.865 -0.103 1.00 0.13 H new ATOM 0 HA PHE A 13 -7.470 -0.571 -2.574 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.281 -1.345 -0.596 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.829 -2.323 -1.943 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.252 -1.737 -4.236 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.911 0.652 -0.975 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.583 -0.678 -5.699 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.248 1.713 -2.433 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.211 1.211 -4.819 1.00 0.36 H new ATOM 213 N THR A 14 -8.626 -2.380 -1.169 1.00 0.20 N ATOM 214 CA THR A 14 -9.579 -3.161 -0.392 1.00 0.26 C ATOM 215 C THR A 14 -8.927 -4.435 0.154 1.00 0.18 C ATOM 216 O THR A 14 -9.562 -5.221 0.859 1.00 0.32 O ATOM 217 CB THR A 14 -10.833 -3.517 -1.233 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.799 -4.217 -0.436 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.464 -4.361 -2.445 1.00 0.93 C ATOM 0 H THR A 14 -8.489 -2.710 -2.124 1.00 0.20 H new ATOM 0 HA THR A 14 -9.897 -2.546 0.450 1.00 0.26 H new ATOM 0 HB THR A 14 -11.268 -2.580 -1.581 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.337 -4.763 0.234 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.364 -4.594 -3.014 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.769 -3.807 -3.076 1.00 0.93 H new ATOM 0 HG23 THR A 14 -9.994 -5.287 -2.114 1.00 0.93 H new ATOM 227 N ARG A 15 -7.653 -4.632 -0.168 1.00 0.16 N ATOM 228 CA ARG A 15 -6.906 -5.777 0.336 1.00 0.16 C ATOM 229 C ARG A 15 -5.574 -5.330 0.921 1.00 0.14 C ATOM 230 O ARG A 15 -4.793 -4.640 0.261 1.00 0.14 O ATOM 231 CB ARG A 15 -6.659 -6.791 -0.778 1.00 0.29 C ATOM 232 CG ARG A 15 -7.924 -7.432 -1.319 1.00 0.31 C ATOM 233 CD ARG A 15 -7.615 -8.428 -2.421 1.00 0.92 C ATOM 234 NE ARG A 15 -8.830 -9.029 -2.967 1.00 1.27 N ATOM 235 CZ ARG A 15 -8.888 -10.251 -3.490 1.00 1.98 C ATOM 236 NH1 ARG A 15 -7.798 -11.010 -3.534 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -10.035 -10.713 -3.968 1.00 2.55 N ATOM 0 H ARG A 15 -7.117 -4.013 -0.776 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.500 -6.248 1.119 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.136 -6.296 -1.596 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.999 -7.573 -0.404 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.453 -7.936 -0.510 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.590 -6.659 -1.702 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -7.067 -7.928 -3.219 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.966 -9.212 -2.031 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.687 -8.477 -2.946 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.915 -10.656 -3.166 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -7.845 -11.947 -3.935 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.872 -10.132 -3.935 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -10.080 -11.650 -4.369 1.00 2.55 H new ATOM 251 N SER A 16 -5.326 -5.741 2.163 1.00 0.15 N ATOM 252 CA SER A 16 -4.104 -5.389 2.876 1.00 0.17 C ATOM 253 C SER A 16 -2.883 -5.941 2.155 1.00 0.15 C ATOM 254 O SER A 16 -1.847 -5.283 2.073 1.00 0.17 O ATOM 255 CB SER A 16 -4.170 -5.915 4.311 1.00 0.24 C ATOM 256 OG SER A 16 -4.559 -7.279 4.334 1.00 1.27 O ATOM 0 H SER A 16 -5.966 -6.326 2.701 1.00 0.15 H new ATOM 0 HA SER A 16 -4.014 -4.303 2.904 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.197 -5.802 4.789 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.879 -5.321 4.888 1.00 0.24 H new ATOM 0 HG SER A 16 -4.593 -7.594 5.261 1.00 1.27 H new HETATM 262 OE1 B3D A 17 -2.361 -11.196 0.637 1.00 2.20 O HETATM 263 CD B3D A 17 -2.639 -10.187 1.321 1.00 1.42 C HETATM 264 OE2 B3D A 17 -3.764 -10.021 1.837 1.00 2.21 O HETATM 265 CG B3D A 17 -1.568 -9.126 1.532 1.00 0.28 C HETATM 266 CB B3D A 17 -1.931 -7.763 0.905 1.00 0.19 C HETATM 267 N B3D A 17 -3.005 -7.156 1.642 1.00 0.15 N HETATM 268 CA B3D A 17 -2.356 -8.029 -0.537 1.00 0.16 C HETATM 269 C B3D A 17 -1.928 -6.954 -1.499 1.00 0.15 C HETATM 270 O B3D A 17 -0.743 -6.792 -1.794 1.00 0.20 O HETATM 0 HG3 B3D A 17 -0.629 -9.477 1.104 1.00 0.28 H new HETATM 0 HG2 B3D A 17 -1.402 -8.994 2.601 1.00 0.28 H new HETATM 0 HE1 B3D A 17 -3.171 -11.523 0.193 1.00 2.20 H new HETATM 0 HB B3D A 17 -1.081 -7.081 0.932 1.00 0.19 H new HETATM 0 HA2 B3D A 17 -1.937 -8.982 -0.860 1.00 0.16 H new HETATM 0 HA1 B3D A 17 -3.441 -8.128 -0.575 1.00 0.16 H new ATOM 277 N GLU A 18 -2.912 -6.195 -1.973 1.00 0.14 N ATOM 278 CA GLU A 18 -2.684 -5.144 -2.952 1.00 0.21 C ATOM 279 C GLU A 18 -2.073 -3.911 -2.305 1.00 0.15 C ATOM 280 O GLU A 18 -1.284 -3.205 -2.929 1.00 0.18 O ATOM 281 CB GLU A 18 -3.999 -4.775 -3.638 1.00 0.39 C ATOM 282 CG GLU A 18 -4.619 -5.921 -4.419 1.00 0.56 C ATOM 283 CD GLU A 18 -3.799 -6.311 -5.631 1.00 1.75 C ATOM 284 OE1 GLU A 18 -2.767 -6.993 -5.464 1.00 2.68 O ATOM 285 OE2 GLU A 18 -4.189 -5.948 -6.759 1.00 2.01 O1- ATOM 0 H GLU A 18 -3.887 -6.293 -1.688 1.00 0.14 H new ATOM 0 HA GLU A 18 -1.981 -5.521 -3.695 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.709 -4.434 -2.885 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.824 -3.938 -4.314 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.727 -6.786 -3.764 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.621 -5.637 -4.739 1.00 0.56 H new ATOM 292 N LEU A 19 -2.444 -3.650 -1.058 1.00 0.15 N ATOM 293 CA LEU A 19 -1.894 -2.522 -0.325 1.00 0.17 C ATOM 294 C LEU A 19 -0.398 -2.721 -0.111 1.00 0.16 C ATOM 295 O LEU A 19 0.404 -1.859 -0.456 1.00 0.19 O ATOM 296 CB LEU A 19 -2.638 -2.354 1.013 1.00 0.22 C ATOM 297 CG LEU A 19 -2.193 -1.195 1.926 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.943 -1.558 2.713 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.966 0.084 1.127 1.00 0.86 C ATOM 0 H LEU A 19 -3.122 -4.204 -0.536 1.00 0.15 H new ATOM 0 HA LEU A 19 -2.031 -1.608 -0.903 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.698 -2.225 0.796 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.538 -3.283 1.574 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.001 -1.015 2.635 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.656 -0.719 3.347 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.145 -2.430 3.335 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.131 -1.785 2.022 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.653 0.883 1.800 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.190 -0.086 0.380 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.892 0.371 0.629 1.00 0.86 H new ATOM 311 N GLN A 20 -0.030 -3.864 0.451 1.00 0.16 N ATOM 312 CA GLN A 20 1.369 -4.157 0.737 1.00 0.21 C ATOM 313 C GLN A 20 2.157 -4.398 -0.547 1.00 0.16 C ATOM 314 O GLN A 20 3.236 -3.830 -0.743 1.00 0.16 O ATOM 315 CB GLN A 20 1.485 -5.366 1.667 1.00 0.30 C ATOM 316 CG GLN A 20 2.906 -5.645 2.138 1.00 0.37 C ATOM 317 CD GLN A 20 3.562 -4.438 2.784 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.436 -4.218 3.988 1.00 1.82 O ATOM 319 NE2 GLN A 20 4.267 -3.645 1.991 1.00 1.83 N ATOM 0 H GLN A 20 -0.680 -4.604 0.718 1.00 0.16 H new ATOM 0 HA GLN A 20 1.796 -3.288 1.237 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.849 -5.206 2.537 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.103 -6.247 1.151 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.892 -6.469 2.851 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.508 -5.968 1.289 1.00 0.37 H new ATOM 0 HE21 GLN A 20 4.349 -3.860 0.997 1.00 1.83 H new ATOM 0 HE22 GLN A 20 4.728 -2.820 2.374 1.00 1.83 H new HETATM 328 N HMR A 21 1.622 -5.232 -1.427 1.00 0.18 N HETATM 329 CA HMR A 21 2.288 -5.524 -2.668 1.00 0.19 C HETATM 330 CB HMR A 21 2.291 -7.043 -2.878 1.00 0.29 C HETATM 331 CG HMR A 21 2.780 -7.827 -1.672 1.00 0.51 C HETATM 332 CD HMR A 21 2.579 -9.320 -1.858 1.00 0.94 C HETATM 333 NE HMR A 21 1.184 -9.658 -2.142 1.00 1.75 N HETATM 334 CZ HMR A 21 0.677 -10.882 -2.016 1.00 2.14 C HETATM 335 NH1 HMR A 21 1.446 -11.884 -1.613 1.00 1.94 N HETATM 336 NH2 HMR A 21 -0.600 -11.109 -2.304 1.00 3.01 N HETATM 337 C HMR A 21 2.009 -3.549 -4.231 1.00 0.17 C HETATM 338 O HMR A 21 2.975 -3.378 -4.977 1.00 0.27 O HETATM 339 CH2 HMR A 21 1.539 -4.926 -3.856 1.00 0.16 C HETATM 0 HH22 HMR A 21 -0.986 -12.048 -2.206 1.00 3.01 H new HETATM 0 HH21 HMR A 21 -1.195 -10.344 -2.623 1.00 3.01 H new HETATM 0 HH1 HMR A 21 0.895 -12.742 -1.574 1.00 1.94 H new HETATM 0 HG3 HMR A 21 3.837 -7.619 -1.506 1.00 0.51 H new HETATM 0 HG2 HMR A 21 2.247 -7.496 -0.781 1.00 0.51 H new HETATM 0 HE HMR A 21 0.563 -8.911 -2.455 1.00 1.75 H new HETATM 0 HD3 HMR A 21 3.210 -9.671 -2.675 1.00 0.94 H new HETATM 0 HD2 HMR A 21 2.902 -9.843 -0.958 1.00 0.94 H new HETATM 0 HC2 HMR A 21 1.652 -5.586 -4.716 1.00 0.16 H new HETATM 0 HC1 HMR A 21 0.475 -4.887 -3.622 1.00 0.16 H new HETATM 0 HB3 HMR A 21 1.281 -7.368 -3.126 1.00 0.29 H new HETATM 0 HB2 HMR A 21 2.922 -7.281 -3.735 1.00 0.29 H new HETATM 0 HA HMR A 21 3.293 -5.106 -2.613 1.00 0.19 H new HETATM 0 H HMR A 21 1.249 -5.992 -0.857 1.00 0.18 H new ATOM 355 N HIS A 22 1.312 -2.558 -3.698 1.00 0.15 N ATOM 356 CA HIS A 22 1.604 -1.165 -3.966 1.00 0.15 C ATOM 357 C HIS A 22 2.757 -0.656 -3.102 1.00 0.13 C ATOM 358 O HIS A 22 3.735 -0.129 -3.633 1.00 0.12 O ATOM 359 CB HIS A 22 0.344 -0.319 -3.737 1.00 0.20 C ATOM 360 CG HIS A 22 0.621 1.146 -3.611 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.609 2.047 -4.671 1.00 0.20 N ATOM 362 CD2 HIS A 22 0.982 1.857 -2.516 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.974 3.247 -4.188 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.202 3.153 -2.904 1.00 0.18 N ATOM 0 H HIS A 22 0.525 -2.701 -3.065 1.00 0.15 H new ATOM 0 HA HIS A 22 1.914 -1.075 -5.007 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.347 -0.480 -4.565 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.156 -0.665 -2.832 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.367 1.835 -5.639 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.079 1.470 -1.512 1.00 0.17 H new ATOM 0 HE1 HIS A 22 1.065 4.151 -4.772 1.00 0.21 H new ATOM 372 N LYS A 23 2.624 -0.810 -1.779 1.00 0.18 N ATOM 373 CA LYS A 23 3.587 -0.258 -0.819 1.00 0.19 C ATOM 374 C LYS A 23 5.007 -0.614 -1.232 1.00 0.17 C ATOM 375 O LYS A 23 5.904 0.231 -1.217 1.00 0.18 O ATOM 376 CB LYS A 23 3.295 -0.778 0.594 1.00 0.27 C ATOM 377 CG LYS A 23 4.133 -0.124 1.686 1.00 0.73 C ATOM 378 CD LYS A 23 3.618 1.264 2.057 1.00 0.61 C ATOM 379 CE LYS A 23 2.236 1.204 2.701 1.00 0.85 C ATOM 380 NZ LYS A 23 1.827 2.518 3.268 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.852 -1.317 -1.346 1.00 0.18 H new ATOM 0 HA LYS A 23 3.488 0.827 -0.814 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.240 -0.619 0.817 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.466 -1.854 0.616 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.131 -0.759 2.572 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.167 -0.048 1.351 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.318 1.740 2.744 1.00 0.61 H new ATOM 0 HD3 LYS A 23 3.575 1.886 1.163 1.00 0.61 H new ATOM 0 HE2 LYS A 23 1.504 0.886 1.959 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.236 0.453 3.491 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.007 2.386 3.894 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.616 2.922 3.811 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 1.571 3.165 2.495 1.00 1.01 H new HETATM 394 N HMR A 24 5.198 -1.863 -1.622 1.00 0.18 N HETATM 395 CA HMR A 24 6.482 -2.308 -2.075 1.00 0.20 C HETATM 396 CB HMR A 24 6.682 -3.768 -1.636 1.00 0.30 C HETATM 397 CG HMR A 24 8.038 -4.349 -1.994 1.00 0.34 C HETATM 398 CD HMR A 24 8.157 -5.789 -1.527 1.00 0.50 C HETATM 399 NE HMR A 24 9.472 -6.353 -1.818 1.00 0.95 N HETATM 400 CZ HMR A 24 9.840 -7.596 -1.511 1.00 1.35 C HETATM 401 NH1 HMR A 24 11.059 -8.018 -1.817 1.00 1.85 N HETATM 402 NH2 HMR A 24 8.992 -8.419 -0.906 1.00 1.46 N HETATM 403 C HMR A 24 7.266 -1.059 -4.152 1.00 0.18 C HETATM 404 O HMR A 24 8.475 -1.098 -4.396 1.00 0.27 O HETATM 405 CH2 HMR A 24 6.537 -2.263 -3.604 1.00 0.21 C HETATM 0 HH22 HMR A 24 9.281 -9.369 -0.674 1.00 1.46 H new HETATM 0 HH21 HMR A 24 8.051 -8.101 -0.673 1.00 1.46 H new HETATM 0 HH1 HMR A 24 11.171 -8.985 -1.513 1.00 1.85 H new HETATM 0 HG3 HMR A 24 8.184 -4.300 -3.073 1.00 0.34 H new HETATM 0 HG2 HMR A 24 8.826 -3.749 -1.538 1.00 0.34 H new HETATM 0 HE HMR A 24 10.153 -5.756 -2.287 1.00 0.95 H new HETATM 0 HD3 HMR A 24 7.971 -5.838 -0.454 1.00 0.50 H new HETATM 0 HD2 HMR A 24 7.389 -6.392 -2.012 1.00 0.50 H new HETATM 0 HC2 HMR A 24 7.024 -3.168 -3.968 1.00 0.21 H new HETATM 0 HC1 HMR A 24 5.520 -2.269 -3.995 1.00 0.21 H new HETATM 0 HB3 HMR A 24 6.546 -3.832 -0.556 1.00 0.30 H new HETATM 0 HB2 HMR A 24 5.905 -4.382 -2.092 1.00 0.30 H new HETATM 0 HA HMR A 24 7.254 -1.664 -1.655 1.00 0.20 H new HETATM 0 H HMR A 24 4.594 -2.497 -1.100 1.00 0.18 H new ATOM 421 N THR A 25 6.519 0.027 -4.331 1.00 0.16 N ATOM 422 CA THR A 25 7.040 1.230 -4.966 1.00 0.23 C ATOM 423 C THR A 25 7.794 2.120 -3.974 1.00 0.22 C ATOM 424 O THR A 25 8.718 2.839 -4.356 1.00 0.34 O ATOM 425 CB THR A 25 5.910 2.040 -5.651 1.00 0.34 C ATOM 426 OG1 THR A 25 6.459 3.124 -6.413 1.00 1.33 O ATOM 427 CG2 THR A 25 4.916 2.596 -4.638 1.00 1.09 C ATOM 0 H THR A 25 5.543 0.096 -4.042 1.00 0.16 H new ATOM 0 HA THR A 25 7.746 0.900 -5.728 1.00 0.23 H new ATOM 0 HB THR A 25 5.382 1.353 -6.312 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.733 3.624 -6.840 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.140 3.157 -5.159 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.460 1.774 -4.086 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.435 3.256 -3.943 1.00 1.09 H new ATOM 435 N HIS A 26 7.414 2.075 -2.702 1.00 0.20 N ATOM 436 CA HIS A 26 8.082 2.891 -1.694 1.00 0.25 C ATOM 437 C HIS A 26 9.105 2.052 -0.946 1.00 0.30 C ATOM 438 O HIS A 26 10.250 2.467 -0.746 1.00 0.38 O ATOM 439 CB HIS A 26 7.101 3.465 -0.665 1.00 0.25 C ATOM 440 CG HIS A 26 5.871 4.114 -1.218 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.846 5.306 -1.943 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.582 3.742 -1.066 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.553 5.609 -2.185 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.784 4.686 -1.668 1.00 0.25 N ATOM 0 H HIS A 26 6.657 1.491 -2.347 1.00 0.20 H new ATOM 0 HA HIS A 26 8.558 3.717 -2.223 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.793 2.660 0.002 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.632 4.198 -0.057 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.657 5.850 -2.237 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.236 2.854 -0.558 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.207 6.479 -2.723 1.00 0.30 H new HETATM 452 CG B3T A 27 8.761 -0.690 1.371 1.00 0.60 C HETATM 453 OD1 B3T A 27 7.601 -1.360 0.870 1.00 0.76 O HETATM 454 CD2 B3T A 27 8.347 0.349 2.400 1.00 0.76 C HETATM 455 CB B3T A 27 9.532 -0.038 0.217 1.00 0.46 C HETATM 456 N B3T A 27 8.676 0.871 -0.529 1.00 0.36 N HETATM 457 CA B3T A 27 10.125 -1.098 -0.714 1.00 0.62 C HETATM 458 C B3T A 27 11.534 -1.495 -0.316 1.00 0.82 C HETATM 459 O B3T A 27 12.279 -0.700 0.262 1.00 1.03 O HETATM 0 HOD1 B3T A 27 7.585 -2.281 1.204 1.00 0.76 H new HETATM 0 H3D2 B3T A 27 7.682 1.077 1.935 1.00 0.76 H new HETATM 0 H2D2 B3T A 27 7.829 -0.141 3.224 1.00 0.76 H new HETATM 0 H1D2 B3T A 27 9.233 0.858 2.780 1.00 0.76 H new HETATM 0 HN B3T A 27 7.703 0.998 -0.252 1.00 0.36 H new HETATM 0 HG B3T A 27 9.418 -1.414 1.853 1.00 0.60 H new HETATM 0 HB B3T A 27 10.353 0.537 0.647 1.00 0.46 H new HETATM 0 HAA B3T A 27 9.486 -1.981 -0.708 1.00 0.62 H new HETATM 0 HA B3T A 27 10.133 -0.717 -1.735 1.00 0.62 H new ATOM 469 N GLY A 28 11.904 -2.730 -0.622 1.00 1.30 N ATOM 470 CA GLY A 28 13.206 -3.228 -0.235 1.00 1.53 C ATOM 471 C GLY A 28 13.145 -4.014 1.057 1.00 1.68 C ATOM 472 O GLY A 28 13.081 -5.244 1.041 1.00 2.18 O ATOM 0 H GLY A 28 11.324 -3.396 -1.132 1.00 1.30 H new ATOM 0 HA2 GLY A 28 13.603 -3.862 -1.028 1.00 1.53 H new ATOM 0 HA3 GLY A 28 13.896 -2.392 -0.120 1.00 1.53 H new ATOM 476 N GLU A 29 13.142 -3.305 2.176 1.00 1.96 N ATOM 477 CA GLU A 29 13.098 -3.941 3.484 1.00 2.41 C ATOM 478 C GLU A 29 11.711 -4.511 3.754 1.00 2.39 C ATOM 479 O GLU A 29 11.566 -5.676 4.135 1.00 3.19 O ATOM 480 CB GLU A 29 13.479 -2.952 4.595 1.00 3.15 C ATOM 481 CG GLU A 29 14.886 -2.379 4.477 1.00 3.91 C ATOM 482 CD GLU A 29 14.989 -1.228 3.494 1.00 4.36 C ATOM 483 OE1 GLU A 29 14.791 -0.067 3.909 1.00 4.89 O ATOM 484 OE2 GLU A 29 15.284 -1.474 2.306 1.00 4.51 O1- ATOM 0 H GLU A 29 13.170 -2.286 2.204 1.00 1.96 H new ATOM 0 HA GLU A 29 13.824 -4.754 3.482 1.00 2.41 H new ATOM 0 HB2 GLU A 29 12.764 -2.129 4.592 1.00 3.15 H new ATOM 0 HB3 GLU A 29 13.384 -3.453 5.558 1.00 3.15 H new ATOM 0 HG2 GLU A 29 15.215 -2.039 5.459 1.00 3.91 H new ATOM 0 HG3 GLU A 29 15.568 -3.172 4.169 1.00 3.91 H new ATOM 491 N LYS A 30 10.691 -3.689 3.556 1.00 1.95 N ATOM 492 CA LYS A 30 9.317 -4.117 3.767 1.00 2.32 C ATOM 493 C LYS A 30 8.729 -4.651 2.468 1.00 2.89 C ATOM 494 O LYS A 30 8.217 -3.897 1.640 1.00 3.15 O ATOM 495 CB LYS A 30 8.465 -2.960 4.303 1.00 2.23 C ATOM 496 CG LYS A 30 7.021 -3.344 4.596 1.00 2.98 C ATOM 497 CD LYS A 30 6.168 -2.126 4.923 1.00 3.35 C ATOM 498 CE LYS A 30 6.620 -1.438 6.205 1.00 3.96 C ATOM 499 NZ LYS A 30 6.432 -2.304 7.399 1.00 4.54 N1+ ATOM 0 H LYS A 30 10.790 -2.721 3.249 1.00 1.95 H new ATOM 0 HA LYS A 30 9.314 -4.915 4.509 1.00 2.32 H new ATOM 0 HB2 LYS A 30 8.922 -2.577 5.216 1.00 2.23 H new ATOM 0 HB3 LYS A 30 8.475 -2.147 3.577 1.00 2.23 H new ATOM 0 HG2 LYS A 30 6.600 -3.862 3.734 1.00 2.98 H new ATOM 0 HG3 LYS A 30 6.993 -4.043 5.432 1.00 2.98 H new ATOM 0 HD2 LYS A 30 6.216 -1.418 4.096 1.00 3.35 H new ATOM 0 HD3 LYS A 30 5.126 -2.430 5.023 1.00 3.35 H new ATOM 0 HE2 LYS A 30 7.671 -1.164 6.118 1.00 3.96 H new ATOM 0 HE3 LYS A 30 6.059 -0.513 6.337 1.00 3.96 H new ATOM 0 HZ1 LYS A 30 6.573 -1.741 8.262 1.00 4.54 H new ATOM 0 HZ2 LYS A 30 5.469 -2.696 7.395 1.00 4.54 H new ATOM 0 HZ3 LYS A 30 7.122 -3.081 7.376 1.00 4.54 H new HETATM 513 N NH2 A 31 8.814 -5.955 2.285 1.00 3.54 N TER 516 NH2 A 31 HETATM 517 ZN ZN A 101 1.792 4.613 -1.689 1.00 0.26 ZN