USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 250 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -170:sc= -0.128 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 16 SER OG : rot 14:sc= 0.542 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= -0.889 F(o=-2.5!,f=-0.35) USER MOD Single : A 1 LYS N :NH3+ -135:sc= -2.91! (180deg=-8.04!) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -0.0119 (180deg=-0.235) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.34) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -139:sc= 0.104 USER MOD Single : A 15 SER OG : rot 60:sc= 0.416 USER MOD Single : A 19 LYS NZ :NH3+ -152:sc= -0.109 (180deg=-0.841) USER MOD Single : A 20 THR OG1 : rot 100:sc= -1.2 USER MOD Single : A 23 LYS NZ :NH3+ 134:sc= 0.139 (180deg=-0.469) USER MOD Single : A 27 SER OG : rot -57:sc= 0.341 USER MOD Single : A 28 LYS NZ :NH3+ -130:sc= -0.0214 (180deg=-0.349) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.332 6.161 -1.095 1.00 0.00 N ATOM 2 CA LYS A 1 -13.206 7.629 -0.841 1.00 0.00 C ATOM 3 C LYS A 1 -11.741 7.999 -1.077 1.00 0.00 C ATOM 4 O LYS A 1 -11.418 8.938 -1.778 1.00 0.00 O ATOM 5 CB LYS A 1 -13.586 7.990 0.625 1.00 0.00 C ATOM 6 CG LYS A 1 -15.107 7.819 0.909 1.00 0.00 C ATOM 7 CD LYS A 1 -15.566 6.342 0.799 1.00 0.00 C ATOM 8 CE LYS A 1 -17.053 6.212 1.182 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.905 6.985 0.234 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.177 5.980 -1.673 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.488 5.822 -1.600 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.418 5.658 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.880 8.173 -1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.019 7.359 1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.296 9.021 0.828 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.332 8.193 1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.676 8.427 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.413 5.982 -0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.959 5.716 1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.347 5.162 1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.206 6.576 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.903 6.729 0.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.781 8.003 0.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.626 6.763 -0.743 1.00 0.00 H new ATOM 25 N THR A 2 -10.917 7.204 -0.451 1.00 0.00 N ATOM 26 CA THR A 2 -9.432 7.345 -0.516 1.00 0.00 C ATOM 27 C THR A 2 -8.951 6.104 -1.281 1.00 0.00 C ATOM 28 O THR A 2 -9.752 5.448 -1.919 1.00 0.00 O ATOM 29 CB THR A 2 -8.873 7.388 0.930 1.00 0.00 C ATOM 30 OG1 THR A 2 -9.815 8.124 1.703 1.00 0.00 O ATOM 31 CG2 THR A 2 -7.663 8.337 0.977 1.00 0.00 C ATOM 0 H THR A 2 -11.228 6.426 0.130 1.00 0.00 H new ATOM 0 HA THR A 2 -9.098 8.256 -1.013 1.00 0.00 H new ATOM 0 HB THR A 2 -8.657 6.372 1.260 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.506 8.178 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.266 8.371 1.992 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.891 7.976 0.297 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.973 9.337 0.675 1.00 0.00 H new ATOM 39 N TYR A 3 -7.681 5.808 -1.198 1.00 0.00 N ATOM 40 CA TYR A 3 -7.144 4.608 -1.931 1.00 0.00 C ATOM 41 C TYR A 3 -6.954 3.411 -1.004 1.00 0.00 C ATOM 42 O TYR A 3 -6.615 3.571 0.152 1.00 0.00 O ATOM 43 CB TYR A 3 -5.754 4.875 -2.546 1.00 0.00 C ATOM 44 CG TYR A 3 -5.646 6.241 -3.233 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.616 6.695 -4.110 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.546 7.042 -2.983 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.482 7.923 -4.723 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.416 8.268 -3.595 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.382 8.718 -4.469 1.00 0.00 C ATOM 50 OH TYR A 3 -5.242 9.950 -5.075 1.00 0.00 O ATOM 0 H TYR A 3 -6.992 6.335 -0.661 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.885 4.402 -2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.999 4.810 -1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.529 4.093 -3.271 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.483 6.084 -4.315 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.781 6.702 -2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.244 8.266 -5.407 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.551 8.881 -3.389 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.408 10.368 -4.777 1.00 0.00 H new ATOM 60 N GLN A 4 -7.174 2.251 -1.565 1.00 0.00 N ATOM 61 CA GLN A 4 -7.027 0.972 -0.813 1.00 0.00 C ATOM 62 C GLN A 4 -5.883 0.230 -1.511 1.00 0.00 C ATOM 63 O GLN A 4 -5.623 0.433 -2.683 1.00 0.00 O ATOM 64 CB GLN A 4 -8.328 0.146 -0.912 1.00 0.00 C ATOM 65 CG GLN A 4 -8.163 -1.204 -0.160 1.00 0.00 C ATOM 66 CD GLN A 4 -9.371 -2.100 -0.439 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.467 -1.881 0.038 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.188 -3.128 -1.224 1.00 0.00 N ATOM 0 H GLN A 4 -7.457 2.135 -2.538 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.826 1.139 0.245 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.159 0.709 -0.486 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.572 -0.039 -1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.248 -1.701 -0.481 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.070 -1.026 0.911 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.266 -3.308 -1.622 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.967 -3.751 -1.439 1.00 0.00 H new ATOM 77 N CYS A 5 -5.235 -0.613 -0.760 1.00 0.00 N ATOM 78 CA CYS A 5 -4.104 -1.400 -1.314 1.00 0.00 C ATOM 79 C CYS A 5 -4.637 -2.521 -2.221 1.00 0.00 C ATOM 80 O CYS A 5 -5.789 -2.906 -2.126 1.00 0.00 O ATOM 81 CB CYS A 5 -3.327 -1.966 -0.137 1.00 0.00 C ATOM 82 SG CYS A 5 -1.874 -2.960 -0.535 1.00 0.00 S ATOM 0 H CYS A 5 -5.443 -0.791 0.222 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.451 -0.775 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.010 -1.135 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.006 -2.577 0.458 1.00 0.00 H new ATOM 87 N GLN A 6 -3.761 -2.998 -3.070 1.00 0.00 N ATOM 88 CA GLN A 6 -4.114 -4.092 -4.025 1.00 0.00 C ATOM 89 C GLN A 6 -3.168 -5.272 -3.745 1.00 0.00 C ATOM 90 O GLN A 6 -2.725 -5.971 -4.637 1.00 0.00 O ATOM 91 CB GLN A 6 -3.955 -3.507 -5.461 1.00 0.00 C ATOM 92 CG GLN A 6 -4.458 -4.473 -6.570 1.00 0.00 C ATOM 93 CD GLN A 6 -5.880 -4.966 -6.262 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.791 -4.192 -6.039 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.103 -6.251 -6.240 1.00 0.00 N ATOM 0 H GLN A 6 -2.798 -2.669 -3.142 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.136 -4.457 -3.918 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.505 -2.568 -5.528 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.905 -3.275 -5.638 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.446 -3.965 -7.534 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.783 -5.325 -6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.342 -6.904 -6.426 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.038 -6.603 -6.036 1.00 0.00 H new ATOM 104 N TYR A 7 -2.897 -5.434 -2.474 1.00 0.00 N ATOM 105 CA TYR A 7 -1.999 -6.523 -1.977 1.00 0.00 C ATOM 106 C TYR A 7 -2.629 -7.134 -0.721 1.00 0.00 C ATOM 107 O TYR A 7 -2.759 -8.340 -0.631 1.00 0.00 O ATOM 108 CB TYR A 7 -0.604 -5.927 -1.664 1.00 0.00 C ATOM 109 CG TYR A 7 -0.009 -5.330 -2.954 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.238 -6.135 -4.052 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.280 -3.979 -3.041 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.760 -5.601 -5.208 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.804 -3.448 -4.199 1.00 0.00 C ATOM 114 CZ TYR A 7 1.046 -4.254 -5.292 1.00 0.00 C ATOM 115 OH TYR A 7 1.569 -3.719 -6.453 1.00 0.00 O ATOM 0 H TYR A 7 -3.273 -4.837 -1.737 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.878 -7.302 -2.730 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.688 -5.157 -0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.055 -6.700 -1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.019 -7.191 -4.001 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.093 -3.336 -2.194 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.947 -6.242 -6.057 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.027 -2.393 -4.252 1.00 0.00 H new ATOM 0 HH TYR A 7 1.708 -2.756 -6.336 1.00 0.00 H new ATOM 125 N CYS A 8 -3.000 -6.285 0.212 1.00 0.00 N ATOM 126 CA CYS A 8 -3.624 -6.737 1.477 1.00 0.00 C ATOM 127 C CYS A 8 -5.017 -6.074 1.462 1.00 0.00 C ATOM 128 O CYS A 8 -5.766 -6.258 0.523 1.00 0.00 O ATOM 129 CB CYS A 8 -2.709 -6.251 2.632 1.00 0.00 C ATOM 130 SG CYS A 8 -2.486 -4.468 2.865 1.00 0.00 S ATOM 0 H CYS A 8 -2.889 -5.274 0.137 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.735 -7.814 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.103 -6.660 3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.723 -6.692 2.482 1.00 0.00 H new ATOM 135 N GLU A 9 -5.320 -5.331 2.491 1.00 0.00 N ATOM 136 CA GLU A 9 -6.642 -4.632 2.597 1.00 0.00 C ATOM 137 C GLU A 9 -6.595 -3.414 3.539 1.00 0.00 C ATOM 138 O GLU A 9 -7.431 -3.250 4.408 1.00 0.00 O ATOM 139 CB GLU A 9 -7.739 -5.646 3.088 1.00 0.00 C ATOM 140 CG GLU A 9 -7.458 -6.304 4.472 1.00 0.00 C ATOM 141 CD GLU A 9 -6.527 -7.522 4.341 1.00 0.00 C ATOM 142 OE1 GLU A 9 -5.326 -7.316 4.316 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.077 -8.610 4.267 1.00 0.00 O ATOM 0 H GLU A 9 -4.696 -5.173 3.282 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.892 -4.259 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.696 -5.126 3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.843 -6.434 2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.006 -5.570 5.140 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.399 -6.612 4.927 1.00 0.00 H new ATOM 150 N LEU A 10 -5.601 -2.590 3.325 1.00 0.00 N ATOM 151 CA LEU A 10 -5.412 -1.352 4.154 1.00 0.00 C ATOM 152 C LEU A 10 -5.739 -0.121 3.286 1.00 0.00 C ATOM 153 O LEU A 10 -5.727 -0.227 2.076 1.00 0.00 O ATOM 154 CB LEU A 10 -3.936 -1.378 4.650 1.00 0.00 C ATOM 155 CG LEU A 10 -3.557 -0.087 5.455 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.488 -0.450 6.511 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.900 0.956 4.512 1.00 0.00 C ATOM 0 H LEU A 10 -4.898 -2.722 2.598 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.074 -1.306 5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.782 -2.254 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.269 -1.479 3.794 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.463 0.314 5.909 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.218 0.442 7.076 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.888 -1.203 7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.603 -0.845 6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.641 1.849 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.998 0.531 4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.600 1.222 3.719 1.00 0.00 H new ATOM 169 N ARG A 11 -6.016 0.996 3.920 1.00 0.00 N ATOM 170 CA ARG A 11 -6.346 2.266 3.187 1.00 0.00 C ATOM 171 C ARG A 11 -5.286 3.323 3.510 1.00 0.00 C ATOM 172 O ARG A 11 -4.769 3.378 4.610 1.00 0.00 O ATOM 173 CB ARG A 11 -7.734 2.813 3.619 1.00 0.00 C ATOM 174 CG ARG A 11 -8.889 2.051 2.927 1.00 0.00 C ATOM 175 CD ARG A 11 -10.249 2.667 3.362 1.00 0.00 C ATOM 176 NE ARG A 11 -10.293 4.114 2.972 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.242 4.568 2.195 1.00 0.00 C ATOM 178 NH1 ARG A 11 -12.381 4.926 2.724 1.00 0.00 N ATOM 179 NH2 ARG A 11 -11.020 4.651 0.913 1.00 0.00 N ATOM 0 H ARG A 11 -6.028 1.084 4.936 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.366 2.050 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.838 2.728 4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.800 3.873 3.375 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.781 2.110 1.844 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.854 0.995 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.071 2.128 2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.377 2.566 4.440 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.575 4.751 3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.522 4.850 3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.130 5.282 2.130 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.118 4.364 0.532 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.748 5.003 0.291 1.00 0.00 H new ATOM 193 N SER A 12 -5.003 4.135 2.524 1.00 0.00 N ATOM 194 CA SER A 12 -3.990 5.222 2.672 1.00 0.00 C ATOM 195 C SER A 12 -4.519 6.571 2.182 1.00 0.00 C ATOM 196 O SER A 12 -5.286 6.634 1.240 1.00 0.00 O ATOM 197 CB SER A 12 -2.750 4.859 1.869 1.00 0.00 C ATOM 198 OG SER A 12 -2.229 3.692 2.487 1.00 0.00 O ATOM 0 H SER A 12 -5.441 4.089 1.604 1.00 0.00 H new ATOM 0 HA SER A 12 -3.756 5.317 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.999 4.672 0.824 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.022 5.670 1.883 1.00 0.00 H new ATOM 0 HG SER A 12 -1.252 3.752 2.527 1.00 0.00 H new ATOM 204 N ALA A 13 -4.068 7.598 2.856 1.00 0.00 N ATOM 205 CA ALA A 13 -4.451 9.013 2.548 1.00 0.00 C ATOM 206 C ALA A 13 -3.147 9.837 2.390 1.00 0.00 C ATOM 207 O ALA A 13 -2.653 10.346 3.376 1.00 0.00 O ATOM 208 CB ALA A 13 -5.310 9.537 3.707 1.00 0.00 C ATOM 0 H ALA A 13 -3.422 7.510 3.641 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.027 9.090 1.626 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.602 10.568 3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.203 8.919 3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.736 9.496 4.633 1.00 0.00 H new ATOM 214 N ASP A 14 -2.572 10.001 1.218 1.00 0.00 N ATOM 215 CA ASP A 14 -3.081 9.442 -0.079 1.00 0.00 C ATOM 216 C ASP A 14 -2.009 8.555 -0.727 1.00 0.00 C ATOM 217 O ASP A 14 -1.915 7.406 -0.350 1.00 0.00 O ATOM 218 CB ASP A 14 -3.455 10.653 -0.956 1.00 0.00 C ATOM 219 CG ASP A 14 -4.537 11.477 -0.233 1.00 0.00 C ATOM 220 OD1 ASP A 14 -5.648 10.975 -0.155 1.00 0.00 O ATOM 221 OD2 ASP A 14 -4.190 12.561 0.210 1.00 0.00 O ATOM 0 H ASP A 14 -1.712 10.537 1.106 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.954 8.805 0.061 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.575 11.268 -1.144 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.822 10.317 -1.926 1.00 0.00 H new ATOM 226 N SER A 15 -1.243 9.076 -1.662 1.00 0.00 N ATOM 227 CA SER A 15 -0.167 8.275 -2.339 1.00 0.00 C ATOM 228 C SER A 15 1.111 9.111 -2.687 1.00 0.00 C ATOM 229 O SER A 15 1.406 9.257 -3.858 1.00 0.00 O ATOM 230 CB SER A 15 -0.787 7.656 -3.622 1.00 0.00 C ATOM 231 OG SER A 15 -1.214 8.766 -4.400 1.00 0.00 O ATOM 0 H SER A 15 -1.320 10.039 -1.990 1.00 0.00 H new ATOM 0 HA SER A 15 0.178 7.504 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.056 7.054 -4.162 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.623 7.000 -3.379 1.00 0.00 H new ATOM 0 HG SER A 15 -0.445 9.338 -4.603 1.00 0.00 H new ATOM 237 N SER A 16 1.899 9.675 -1.791 1.00 0.00 N ATOM 238 CA SER A 16 1.793 9.668 -0.304 1.00 0.00 C ATOM 239 C SER A 16 1.602 8.252 0.276 1.00 0.00 C ATOM 240 O SER A 16 2.001 7.259 -0.301 1.00 0.00 O ATOM 241 CB SER A 16 0.612 10.663 0.072 1.00 0.00 C ATOM 242 OG SER A 16 0.788 11.048 1.432 1.00 0.00 O ATOM 0 H SER A 16 2.715 10.207 -2.093 1.00 0.00 H new ATOM 0 HA SER A 16 2.726 10.005 0.147 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.627 11.538 -0.578 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.355 10.179 -0.067 1.00 0.00 H new ATOM 0 HG SER A 16 1.687 10.797 1.729 1.00 0.00 H new ATOM 248 N ASN A 17 1.015 8.271 1.436 1.00 0.00 N ATOM 249 CA ASN A 17 0.672 7.083 2.284 1.00 0.00 C ATOM 250 C ASN A 17 0.465 5.718 1.594 1.00 0.00 C ATOM 251 O ASN A 17 0.733 4.702 2.201 1.00 0.00 O ATOM 252 CB ASN A 17 -0.593 7.432 3.100 1.00 0.00 C ATOM 253 CG ASN A 17 -0.336 8.577 4.103 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.755 9.294 4.041 1.00 0.00 O flip ATOM 255 ND2 ASN A 17 -1.150 8.829 4.966 1.00 0.00 N flip ATOM 0 H ASN A 17 0.731 9.148 1.873 1.00 0.00 H new ATOM 0 HA ASN A 17 1.567 6.918 2.883 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.395 7.719 2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.933 6.547 3.639 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.008 8.282 5.033 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.976 9.588 5.625 1.00 0.00 H new ATOM 262 N LEU A 18 0.004 5.713 0.366 1.00 0.00 N ATOM 263 CA LEU A 18 -0.231 4.427 -0.369 1.00 0.00 C ATOM 264 C LEU A 18 1.076 3.977 -1.006 1.00 0.00 C ATOM 265 O LEU A 18 1.549 2.898 -0.702 1.00 0.00 O ATOM 266 CB LEU A 18 -1.328 4.667 -1.454 1.00 0.00 C ATOM 267 CG LEU A 18 -1.797 3.367 -2.207 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.761 2.877 -3.251 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.089 2.220 -1.207 1.00 0.00 C ATOM 0 H LEU A 18 -0.222 6.554 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.572 3.646 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.194 5.130 -0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.947 5.378 -2.187 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.711 3.638 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.135 1.978 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.600 3.656 -3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.181 2.652 -2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.411 1.334 -1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.185 1.990 -0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.877 2.528 -0.519 1.00 0.00 H new ATOM 281 N LYS A 19 1.618 4.802 -1.871 1.00 0.00 N ATOM 282 CA LYS A 19 2.910 4.467 -2.555 1.00 0.00 C ATOM 283 C LYS A 19 3.878 3.956 -1.473 1.00 0.00 C ATOM 284 O LYS A 19 4.503 2.920 -1.598 1.00 0.00 O ATOM 285 CB LYS A 19 3.422 5.761 -3.252 1.00 0.00 C ATOM 286 CG LYS A 19 4.674 5.472 -4.126 1.00 0.00 C ATOM 287 CD LYS A 19 5.978 5.433 -3.291 1.00 0.00 C ATOM 288 CE LYS A 19 7.119 4.862 -4.147 1.00 0.00 C ATOM 289 NZ LYS A 19 6.825 3.443 -4.498 1.00 0.00 N ATOM 0 H LYS A 19 1.217 5.702 -2.135 1.00 0.00 H new ATOM 0 HA LYS A 19 2.807 3.694 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.630 6.180 -3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.666 6.510 -2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.545 4.519 -4.638 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.761 6.238 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.233 6.436 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.834 4.819 -2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.236 5.454 -5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.061 4.924 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.718 2.928 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.286 2.999 -3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.266 3.411 -5.375 1.00 0.00 H new ATOM 303 N THR A 20 3.935 4.738 -0.424 1.00 0.00 N ATOM 304 CA THR A 20 4.813 4.425 0.745 1.00 0.00 C ATOM 305 C THR A 20 4.359 3.113 1.406 1.00 0.00 C ATOM 306 O THR A 20 5.178 2.238 1.611 1.00 0.00 O ATOM 307 CB THR A 20 4.742 5.604 1.743 1.00 0.00 C ATOM 308 OG1 THR A 20 3.359 5.769 2.015 1.00 0.00 O ATOM 309 CG2 THR A 20 5.165 6.932 1.076 1.00 0.00 C ATOM 0 H THR A 20 3.397 5.599 -0.327 1.00 0.00 H new ATOM 0 HA THR A 20 5.845 4.293 0.419 1.00 0.00 H new ATOM 0 HB THR A 20 5.378 5.397 2.603 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.141 5.343 2.870 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.104 7.741 1.804 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.189 6.847 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.500 7.147 0.239 1.00 0.00 H new ATOM 317 N HIS A 21 3.086 3.004 1.730 1.00 0.00 N ATOM 318 CA HIS A 21 2.560 1.749 2.372 1.00 0.00 C ATOM 319 C HIS A 21 3.202 0.525 1.686 1.00 0.00 C ATOM 320 O HIS A 21 3.844 -0.277 2.331 1.00 0.00 O ATOM 321 CB HIS A 21 1.014 1.696 2.223 1.00 0.00 C ATOM 322 CG HIS A 21 0.518 0.282 2.539 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.494 -0.283 3.703 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.020 -0.673 1.676 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.025 -1.485 3.589 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.278 -1.764 2.346 1.00 0.00 N ATOM 0 H HIS A 21 2.388 3.732 1.577 1.00 0.00 H new ATOM 0 HA HIS A 21 2.811 1.742 3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.548 2.415 2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.726 1.976 1.210 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.797 0.151 4.575 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.106 -0.544 0.611 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.100 -2.170 4.414 1.00 0.00 H new ATOM 334 N ILE A 22 2.999 0.442 0.393 1.00 0.00 N ATOM 335 CA ILE A 22 3.556 -0.683 -0.426 1.00 0.00 C ATOM 336 C ILE A 22 5.066 -0.798 -0.150 1.00 0.00 C ATOM 337 O ILE A 22 5.520 -1.806 0.353 1.00 0.00 O ATOM 338 CB ILE A 22 3.308 -0.392 -1.934 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.784 -0.209 -2.191 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.829 -1.605 -2.756 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.537 0.312 -3.620 1.00 0.00 C ATOM 0 H ILE A 22 2.458 1.122 -0.141 1.00 0.00 H new ATOM 0 HA ILE A 22 3.067 -1.621 -0.161 1.00 0.00 H new ATOM 0 HB ILE A 22 3.828 0.519 -2.230 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.269 -1.159 -2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.368 0.490 -1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.665 -1.422 -3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.895 -1.739 -2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.293 -2.505 -2.456 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.466 0.434 -3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.036 1.273 -3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.934 -0.402 -4.341 1.00 0.00 H new ATOM 353 N LYS A 23 5.768 0.252 -0.506 1.00 0.00 N ATOM 354 CA LYS A 23 7.253 0.364 -0.329 1.00 0.00 C ATOM 355 C LYS A 23 7.793 -0.390 0.904 1.00 0.00 C ATOM 356 O LYS A 23 8.821 -1.035 0.840 1.00 0.00 O ATOM 357 CB LYS A 23 7.610 1.868 -0.219 1.00 0.00 C ATOM 358 CG LYS A 23 9.122 2.090 -0.399 1.00 0.00 C ATOM 359 CD LYS A 23 9.434 3.589 -0.197 1.00 0.00 C ATOM 360 CE LYS A 23 10.952 3.808 -0.319 1.00 0.00 C ATOM 361 NZ LYS A 23 11.441 3.372 -1.659 1.00 0.00 N ATOM 0 H LYS A 23 5.349 1.078 -0.934 1.00 0.00 H new ATOM 0 HA LYS A 23 7.724 -0.104 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.063 2.431 -0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.296 2.250 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.680 1.489 0.319 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.434 1.770 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.907 4.186 -0.941 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.084 3.917 0.782 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.186 4.862 -0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.469 3.250 0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.075 4.098 -2.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.958 2.475 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.631 3.239 -2.298 1.00 0.00 H new ATOM 375 N THR A 24 7.062 -0.268 1.984 1.00 0.00 N ATOM 376 CA THR A 24 7.446 -0.931 3.276 1.00 0.00 C ATOM 377 C THR A 24 6.754 -2.231 3.730 1.00 0.00 C ATOM 378 O THR A 24 7.421 -3.134 4.197 1.00 0.00 O ATOM 379 CB THR A 24 7.291 0.134 4.393 1.00 0.00 C ATOM 380 OG1 THR A 24 5.940 0.566 4.318 1.00 0.00 O ATOM 381 CG2 THR A 24 8.069 1.417 4.069 1.00 0.00 C ATOM 0 H THR A 24 6.198 0.273 2.029 1.00 0.00 H new ATOM 0 HA THR A 24 8.457 -1.288 3.082 1.00 0.00 H new ATOM 0 HB THR A 24 7.621 -0.301 5.336 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.815 1.351 4.891 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.935 2.138 4.876 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.128 1.183 3.964 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.697 1.842 3.137 1.00 0.00 H new ATOM 389 N LYS A 25 5.463 -2.295 3.581 1.00 0.00 N ATOM 390 CA LYS A 25 4.672 -3.504 3.996 1.00 0.00 C ATOM 391 C LYS A 25 4.712 -4.657 2.989 1.00 0.00 C ATOM 392 O LYS A 25 4.456 -5.785 3.364 1.00 0.00 O ATOM 393 CB LYS A 25 3.179 -3.113 4.215 1.00 0.00 C ATOM 394 CG LYS A 25 2.946 -2.362 5.554 1.00 0.00 C ATOM 395 CD LYS A 25 3.718 -1.033 5.603 1.00 0.00 C ATOM 396 CE LYS A 25 3.337 -0.238 6.865 1.00 0.00 C ATOM 397 NZ LYS A 25 4.110 1.036 6.897 1.00 0.00 N ATOM 0 H LYS A 25 4.901 -1.545 3.179 1.00 0.00 H new ATOM 0 HA LYS A 25 5.142 -3.854 4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.847 -2.485 3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.565 -4.014 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.881 -2.169 5.682 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.258 -2.995 6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.790 -1.228 5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.497 -0.443 4.713 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.267 -0.028 6.867 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.548 -0.827 7.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.855 1.576 7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.128 0.824 6.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.887 1.599 6.051 1.00 0.00 H new ATOM 411 N HIS A 26 5.025 -4.356 1.756 1.00 0.00 N ATOM 412 CA HIS A 26 5.085 -5.410 0.700 1.00 0.00 C ATOM 413 C HIS A 26 6.480 -5.495 0.073 1.00 0.00 C ATOM 414 O HIS A 26 6.937 -6.577 -0.240 1.00 0.00 O ATOM 415 CB HIS A 26 4.019 -5.072 -0.353 1.00 0.00 C ATOM 416 CG HIS A 26 2.648 -5.099 0.337 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.154 -6.122 0.958 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.676 -4.122 0.465 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.986 -5.831 1.434 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.655 -4.596 1.147 1.00 0.00 N ATOM 0 H HIS A 26 5.244 -3.414 1.432 1.00 0.00 H new ATOM 0 HA HIS A 26 4.886 -6.389 1.136 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.209 -4.090 -0.786 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.049 -5.792 -1.171 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.617 -7.025 1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.745 -3.121 0.065 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.366 -6.516 1.994 1.00 0.00 H new ATOM 428 N SER A 27 7.112 -4.359 -0.092 1.00 0.00 N ATOM 429 CA SER A 27 8.483 -4.324 -0.700 1.00 0.00 C ATOM 430 C SER A 27 9.559 -3.966 0.351 1.00 0.00 C ATOM 431 O SER A 27 10.324 -3.038 0.166 1.00 0.00 O ATOM 432 CB SER A 27 8.440 -3.294 -1.848 1.00 0.00 C ATOM 433 OG SER A 27 9.716 -3.379 -2.466 1.00 0.00 O ATOM 0 H SER A 27 6.736 -3.447 0.169 1.00 0.00 H new ATOM 0 HA SER A 27 8.759 -5.307 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.643 -3.524 -2.555 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.251 -2.289 -1.470 1.00 0.00 H new ATOM 0 HG SER A 27 10.414 -3.212 -1.799 1.00 0.00 H new ATOM 439 N LYS A 28 9.563 -4.746 1.412 1.00 0.00 N ATOM 440 CA LYS A 28 10.512 -4.608 2.581 1.00 0.00 C ATOM 441 C LYS A 28 11.405 -3.351 2.534 1.00 0.00 C ATOM 442 O LYS A 28 12.583 -3.419 2.243 1.00 0.00 O ATOM 443 CB LYS A 28 11.367 -5.919 2.624 1.00 0.00 C ATOM 444 CG LYS A 28 12.400 -5.931 3.791 1.00 0.00 C ATOM 445 CD LYS A 28 11.707 -5.762 5.164 1.00 0.00 C ATOM 446 CE LYS A 28 12.769 -5.750 6.279 1.00 0.00 C ATOM 447 NZ LYS A 28 13.507 -7.045 6.325 1.00 0.00 N ATOM 0 H LYS A 28 8.907 -5.520 1.522 1.00 0.00 H new ATOM 0 HA LYS A 28 9.928 -4.475 3.492 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.702 -6.777 2.725 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.895 -6.034 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.956 -6.868 3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.123 -5.129 3.646 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.135 -4.834 5.182 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.001 -6.576 5.329 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.470 -4.933 6.110 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.290 -5.565 7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.519 -7.403 7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.034 -7.736 5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.483 -6.900 5.997 1.00 0.00 H new ATOM 461 N GLU A 29 10.755 -2.252 2.831 1.00 0.00 N ATOM 462 CA GLU A 29 11.345 -0.868 2.868 1.00 0.00 C ATOM 463 C GLU A 29 12.775 -0.732 2.284 1.00 0.00 C ATOM 464 O GLU A 29 13.708 -0.352 2.966 1.00 0.00 O ATOM 465 CB GLU A 29 11.278 -0.425 4.360 1.00 0.00 C ATOM 466 CG GLU A 29 11.628 1.081 4.524 1.00 0.00 C ATOM 467 CD GLU A 29 11.382 1.494 5.986 1.00 0.00 C ATOM 468 OE1 GLU A 29 12.196 1.098 6.805 1.00 0.00 O ATOM 469 OE2 GLU A 29 10.395 2.179 6.207 1.00 0.00 O ATOM 0 H GLU A 29 9.763 -2.260 3.067 1.00 0.00 H new ATOM 0 HA GLU A 29 10.768 -0.219 2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.278 -0.612 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.969 -1.027 4.951 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.669 1.258 4.252 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.017 1.685 3.854 1.00 0.00 H new ATOM 476 N LYS A 30 12.885 -1.065 1.017 1.00 0.00 N ATOM 477 CA LYS A 30 14.201 -0.985 0.297 1.00 0.00 C ATOM 478 C LYS A 30 14.113 -0.040 -0.917 1.00 0.00 C ATOM 479 O LYS A 30 13.287 0.842 -1.040 1.00 0.00 O ATOM 480 CB LYS A 30 14.606 -2.399 -0.183 1.00 0.00 C ATOM 481 CG LYS A 30 16.063 -2.370 -0.718 1.00 0.00 C ATOM 482 CD LYS A 30 16.453 -3.795 -1.179 1.00 0.00 C ATOM 483 CE LYS A 30 17.918 -3.822 -1.657 1.00 0.00 C ATOM 484 NZ LYS A 30 18.301 -5.211 -2.052 1.00 0.00 N ATOM 0 H LYS A 30 12.108 -1.393 0.443 1.00 0.00 H new ATOM 0 HA LYS A 30 14.948 -0.591 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.524 -3.110 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.927 -2.737 -0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.146 -1.669 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.744 -2.025 0.060 1.00 0.00 H new ATOM 0 HD2 LYS A 30 16.318 -4.499 -0.358 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.794 -4.116 -1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 18.046 -3.146 -2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 30 18.575 -3.467 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 19.290 -5.220 -2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 18.196 -5.846 -1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.684 -5.535 -2.824 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.937 -3.448 1.503 1.00 0.00 ZN