USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 120 hydrogens (5 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 6 HIS HD1 : A 6 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: A 13 HIS HE2 : A 13 HIS NE2 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: A 14 HIS HD1 : A 14 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD Set 1.1: A 10 TYR OH : rot 100:sc= 0.129 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.249 K(o=0.38,f=-0.14) USER MOD Single : A 8 SER OG : rot -46:sc= 0.789 USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= 2.32 (180deg=1.49) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -5.287 7.391 -9.264 1.00 1.00 C HETATM 2 O ACE A 0 -5.450 6.477 -8.457 1.00 1.00 O HETATM 3 CH3 ACE A 0 -5.150 7.098 -10.719 1.00 1.00 C HETATM 0 H1 ACE A 0 -5.947 7.600 -11.268 1.00 1.00 H new HETATM 0 H2 ACE A 0 -4.184 7.457 -11.073 1.00 1.00 H new HETATM 0 H3 ACE A 0 -5.219 6.022 -10.882 1.00 1.00 H new ATOM 7 N ASP A 1 -5.220 8.674 -8.942 1.00 1.00 N ATOM 8 CA ASP A 1 -5.329 9.105 -7.559 1.00 1.00 C ATOM 9 C ASP A 1 -6.734 8.844 -7.012 1.00 1.00 C ATOM 10 O ASP A 1 -6.957 8.918 -5.805 1.00 1.00 O ATOM 11 CB ASP A 1 -5.070 10.613 -7.566 1.00 1.00 C ATOM 12 CG ASP A 1 -3.848 11.056 -8.372 1.00 1.00 C ATOM 13 OD1 ASP A 1 -3.992 11.161 -9.610 1.00 1.00 O ATOM 14 OD2 ASP A 1 -2.797 11.279 -7.734 1.00 1.00 O ATOM 0 H ASP A 1 -5.092 9.429 -9.615 1.00 1.00 H new ATOM 0 HA ASP A 1 -4.623 8.562 -6.931 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.951 11.116 -7.965 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -4.949 10.950 -6.537 1.00 1.00 H new ATOM 19 N ALA A 2 -7.644 8.542 -7.927 1.00 1.00 N ATOM 20 CA ALA A 2 -9.025 8.290 -7.553 1.00 1.00 C ATOM 21 C ALA A 2 -9.120 6.931 -6.856 1.00 1.00 C ATOM 22 O ALA A 2 -10.077 6.668 -6.130 1.00 1.00 O ATOM 23 CB ALA A 2 -9.913 8.370 -8.797 1.00 1.00 C ATOM 0 H ALA A 2 -7.452 8.466 -8.926 1.00 1.00 H new ATOM 0 HA ALA A 2 -9.377 9.046 -6.851 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -10.949 8.181 -8.517 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -9.832 9.363 -9.239 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -9.591 7.623 -9.522 1.00 1.00 H new ATOM 29 N GLU A 3 -8.114 6.105 -7.101 1.00 1.00 N ATOM 30 CA GLU A 3 -8.082 4.772 -6.522 1.00 1.00 C ATOM 31 C GLU A 3 -7.613 4.836 -5.067 1.00 1.00 C ATOM 32 O GLU A 3 -7.935 3.958 -4.268 1.00 1.00 O ATOM 33 CB GLU A 3 -7.192 3.838 -7.344 1.00 1.00 C ATOM 34 CG GLU A 3 -7.870 3.452 -8.660 1.00 1.00 C ATOM 35 CD GLU A 3 -9.151 2.655 -8.404 1.00 1.00 C ATOM 36 OE1 GLU A 3 -9.039 1.596 -7.749 1.00 1.00 O ATOM 37 OE2 GLU A 3 -10.213 3.122 -8.869 1.00 1.00 O ATOM 0 H GLU A 3 -7.315 6.332 -7.692 1.00 1.00 H new ATOM 0 HA GLU A 3 -9.093 4.365 -6.540 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -6.240 4.326 -7.551 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -6.971 2.940 -6.767 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -8.105 4.351 -9.230 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -7.184 2.860 -9.267 1.00 1.00 H new ATOM 44 N PHE A 4 -6.861 5.885 -4.767 1.00 1.00 N ATOM 45 CA PHE A 4 -6.304 6.050 -3.435 1.00 1.00 C ATOM 46 C PHE A 4 -7.329 6.677 -2.487 1.00 1.00 C ATOM 47 O PHE A 4 -7.182 7.830 -2.084 1.00 1.00 O ATOM 48 CB PHE A 4 -5.104 6.990 -3.565 1.00 1.00 C ATOM 49 CG PHE A 4 -3.823 6.302 -4.040 1.00 1.00 C ATOM 50 CD1 PHE A 4 -3.685 5.949 -5.347 1.00 1.00 C ATOM 51 CD2 PHE A 4 -2.822 6.043 -3.157 1.00 1.00 C ATOM 52 CE1 PHE A 4 -2.496 5.311 -5.788 1.00 1.00 C ATOM 53 CE2 PHE A 4 -1.633 5.404 -3.598 1.00 1.00 C ATOM 54 CZ PHE A 4 -1.496 5.051 -4.905 1.00 1.00 C ATOM 0 H PHE A 4 -6.624 6.629 -5.423 1.00 1.00 H new ATOM 0 HA PHE A 4 -6.018 5.080 -3.028 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -5.355 7.789 -4.263 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -4.916 7.458 -2.599 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -4.480 6.154 -6.049 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.931 6.323 -2.120 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -2.386 5.032 -6.826 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.838 5.198 -2.897 1.00 1.00 H new ATOM 0 HZ PHE A 4 -0.592 4.564 -5.241 1.00 1.00 H new ATOM 64 N ARG A 5 -8.343 5.891 -2.159 1.00 1.00 N ATOM 65 CA ARG A 5 -9.373 6.343 -1.239 1.00 1.00 C ATOM 66 C ARG A 5 -8.780 6.571 0.152 1.00 1.00 C ATOM 67 O ARG A 5 -9.297 7.374 0.928 1.00 1.00 O ATOM 68 CB ARG A 5 -10.509 5.323 -1.140 1.00 1.00 C ATOM 69 CG ARG A 5 -11.361 5.325 -2.412 1.00 1.00 C ATOM 70 CD ARG A 5 -11.186 4.020 -3.191 1.00 1.00 C ATOM 71 NE ARG A 5 -11.777 4.154 -4.541 1.00 1.00 N ATOM 72 CZ ARG A 5 -11.340 3.491 -5.621 1.00 1.00 C ATOM 73 NH1 ARG A 5 -10.398 2.546 -5.492 1.00 1.00 N ATOM 74 NH2 ARG A 5 -11.845 3.772 -6.830 1.00 1.00 N ATOM 0 H ARG A 5 -8.474 4.944 -2.514 1.00 1.00 H new ATOM 0 HA ARG A 5 -9.774 7.280 -1.625 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -10.096 4.328 -0.977 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -11.135 5.553 -0.278 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -12.411 5.459 -2.151 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -11.079 6.169 -3.041 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -10.127 3.774 -3.271 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -11.664 3.200 -2.655 1.00 1.00 H new ATOM 0 HE ARG A 5 -12.566 4.790 -4.657 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -10.014 2.331 -4.572 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -10.066 2.042 -6.314 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -12.562 4.491 -6.929 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -11.512 3.267 -7.652 1.00 1.00 H new ATOM 88 N HIS A 6 -7.702 5.852 0.426 1.00 1.00 N ATOM 89 CA HIS A 6 -7.025 5.975 1.706 1.00 1.00 C ATOM 90 C HIS A 6 -5.556 6.338 1.478 1.00 1.00 C ATOM 91 O HIS A 6 -4.662 5.565 1.819 1.00 1.00 O ATOM 92 CB HIS A 6 -7.199 4.702 2.537 1.00 1.00 C ATOM 93 CG HIS A 6 -8.615 4.180 2.572 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.918 2.830 2.532 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.807 4.839 2.643 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.235 2.695 2.577 1.00 1.00 C ATOM 97 NE2 HIS A 6 -10.785 3.941 2.645 1.00 1.00 N ATOM 0 H HIS A 6 -7.280 5.182 -0.217 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.477 6.781 2.284 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.547 3.926 2.136 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.870 4.899 3.557 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -9.934 5.910 2.690 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -10.778 1.762 2.562 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -11.783 4.149 2.690 1.00 1.00 H new ATOM 105 N ASP A 7 -5.353 7.513 0.902 1.00 1.00 N ATOM 106 CA ASP A 7 -4.009 7.981 0.609 1.00 1.00 C ATOM 107 C ASP A 7 -3.280 8.278 1.922 1.00 1.00 C ATOM 108 O ASP A 7 -2.116 7.915 2.085 1.00 1.00 O ATOM 109 CB ASP A 7 -4.041 9.270 -0.215 1.00 1.00 C ATOM 110 CG ASP A 7 -4.752 10.448 0.454 1.00 1.00 C ATOM 111 OD1 ASP A 7 -5.829 10.203 1.039 1.00 1.00 O ATOM 112 OD2 ASP A 7 -4.201 11.566 0.367 1.00 1.00 O ATOM 0 H ASP A 7 -6.097 8.156 0.630 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.498 7.203 0.042 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -3.016 9.565 -0.441 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.530 9.063 -1.167 1.00 1.00 H new ATOM 117 N SER A 8 -3.995 8.934 2.823 1.00 1.00 N ATOM 118 CA SER A 8 -3.434 9.277 4.119 1.00 1.00 C ATOM 119 C SER A 8 -3.608 8.108 5.090 1.00 1.00 C ATOM 120 O SER A 8 -3.714 8.311 6.299 1.00 1.00 O ATOM 121 CB SER A 8 -4.086 10.539 4.686 1.00 1.00 C ATOM 122 OG SER A 8 -3.478 10.952 5.907 1.00 1.00 O ATOM 0 H SER A 8 -4.958 9.238 2.682 1.00 1.00 H new ATOM 0 HA SER A 8 -2.371 9.478 3.988 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.014 11.344 3.955 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.147 10.355 4.854 1.00 1.00 H new ATOM 0 HG SER A 8 -3.358 10.175 6.492 1.00 1.00 H new ATOM 128 N GLY A 9 -3.633 6.909 4.526 1.00 1.00 N ATOM 129 CA GLY A 9 -3.803 5.708 5.326 1.00 1.00 C ATOM 130 C GLY A 9 -3.730 4.453 4.454 1.00 1.00 C ATOM 131 O GLY A 9 -4.698 3.700 4.361 1.00 1.00 O ATOM 0 H GLY A 9 -3.538 6.744 3.524 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -3.031 5.666 6.095 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -4.763 5.742 5.840 1.00 1.00 H new ATOM 135 N TYR A 10 -2.573 4.268 3.836 1.00 1.00 N ATOM 136 CA TYR A 10 -2.367 3.127 2.960 1.00 1.00 C ATOM 137 C TYR A 10 -2.263 1.829 3.765 1.00 1.00 C ATOM 138 O TYR A 10 -1.553 1.773 4.768 1.00 1.00 O ATOM 139 CB TYR A 10 -1.037 3.378 2.246 1.00 1.00 C ATOM 140 CG TYR A 10 -0.828 2.516 1.000 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.677 1.149 1.123 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.790 3.104 -0.248 1.00 1.00 C ATOM 143 CE1 TYR A 10 -0.479 0.338 -0.050 1.00 1.00 C ATOM 144 CE2 TYR A 10 -0.592 2.292 -1.421 1.00 1.00 C ATOM 145 CZ TYR A 10 -0.447 0.949 -1.264 1.00 1.00 C ATOM 146 OH TYR A 10 -0.260 0.183 -2.372 1.00 1.00 O ATOM 0 H TYR A 10 -1.769 4.889 3.924 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.201 3.021 2.266 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.982 4.429 1.962 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.221 3.193 2.944 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.707 0.688 2.099 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.909 4.173 -0.345 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.359 -0.732 0.033 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -0.559 2.740 -2.403 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.124 0.017 -2.805 1.00 1.00 H new ATOM 156 N GLU A 11 -2.980 0.820 3.294 1.00 1.00 N ATOM 157 CA GLU A 11 -2.995 -0.466 3.970 1.00 1.00 C ATOM 158 C GLU A 11 -2.752 -1.596 2.968 1.00 1.00 C ATOM 159 O GLU A 11 -2.403 -1.344 1.815 1.00 1.00 O ATOM 160 CB GLU A 11 -4.310 -0.675 4.723 1.00 1.00 C ATOM 161 CG GLU A 11 -5.027 0.657 4.953 1.00 1.00 C ATOM 162 CD GLU A 11 -6.025 0.944 3.830 1.00 1.00 C ATOM 163 OE1 GLU A 11 -5.553 1.300 2.728 1.00 1.00 O ATOM 164 OE2 GLU A 11 -7.238 0.801 4.097 1.00 1.00 O ATOM 0 H GLU A 11 -3.555 0.867 2.453 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.189 -0.477 4.703 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.955 -1.346 4.156 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.112 -1.156 5.681 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -5.548 0.633 5.910 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.295 1.463 5.009 1.00 1.00 H new ATOM 171 N VAL A 12 -2.947 -2.818 3.442 1.00 1.00 N ATOM 172 CA VAL A 12 -2.568 -3.990 2.671 1.00 1.00 C ATOM 173 C VAL A 12 -3.521 -4.144 1.484 1.00 1.00 C ATOM 174 O VAL A 12 -3.085 -4.381 0.359 1.00 1.00 O ATOM 175 CB VAL A 12 -2.535 -5.223 3.575 1.00 1.00 C ATOM 176 CG1 VAL A 12 -3.927 -5.535 4.129 1.00 1.00 C ATOM 177 CG2 VAL A 12 -1.956 -6.430 2.835 1.00 1.00 C ATOM 0 H VAL A 12 -3.363 -3.022 4.351 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.562 -3.873 2.267 1.00 1.00 H new ATOM 0 HB VAL A 12 -1.881 -5.002 4.419 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.875 -6.416 4.768 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -4.286 -4.686 4.710 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -4.613 -5.726 3.304 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -1.944 -7.293 3.500 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.572 -6.652 1.964 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -0.939 -6.206 2.513 1.00 1.00 H new ATOM 187 N HIS A 13 -4.806 -4.002 1.776 1.00 1.00 N ATOM 188 CA HIS A 13 -5.830 -4.198 0.763 1.00 1.00 C ATOM 189 C HIS A 13 -5.682 -3.136 -0.328 1.00 1.00 C ATOM 190 O HIS A 13 -6.263 -3.262 -1.405 1.00 1.00 O ATOM 191 CB HIS A 13 -7.223 -4.210 1.395 1.00 1.00 C ATOM 192 CG HIS A 13 -7.706 -2.851 1.843 1.00 1.00 C ATOM 193 ND1 HIS A 13 -8.378 -2.650 3.036 1.00 1.00 N ATOM 194 CD2 HIS A 13 -7.607 -1.629 1.246 1.00 1.00 C ATOM 195 CE1 HIS A 13 -8.666 -1.361 3.141 1.00 1.00 C ATOM 196 NE2 HIS A 13 -8.188 -0.730 2.031 1.00 1.00 N ATOM 0 H HIS A 13 -5.161 -3.754 2.699 1.00 1.00 H new ATOM 0 HA HIS A 13 -5.700 -5.172 0.292 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -7.933 -4.618 0.676 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -7.216 -4.883 2.253 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -8.612 -3.371 3.718 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -7.136 -1.427 0.296 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -9.188 -0.892 3.962 1.00 1.00 H new ATOM 204 N HIS A 14 -4.901 -2.113 -0.012 1.00 1.00 N ATOM 205 CA HIS A 14 -4.814 -0.944 -0.871 1.00 1.00 C ATOM 206 C HIS A 14 -3.604 -1.077 -1.797 1.00 1.00 C ATOM 207 O HIS A 14 -3.136 -0.088 -2.360 1.00 1.00 O ATOM 208 CB HIS A 14 -4.787 0.340 -0.040 1.00 1.00 C ATOM 209 CG HIS A 14 -5.640 1.453 -0.602 1.00 1.00 C ATOM 210 ND1 HIS A 14 -6.792 1.901 0.020 1.00 1.00 N ATOM 211 CD2 HIS A 14 -5.496 2.203 -1.732 1.00 1.00 C ATOM 212 CE1 HIS A 14 -7.311 2.876 -0.712 1.00 1.00 C ATOM 213 NE2 HIS A 14 -6.506 3.061 -1.798 1.00 1.00 N ATOM 0 H HIS A 14 -4.323 -2.070 0.827 1.00 1.00 H new ATOM 0 HA HIS A 14 -5.703 -0.882 -1.499 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -5.124 0.113 0.972 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -3.757 0.689 0.038 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -4.695 2.114 -2.451 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -8.212 3.427 -0.488 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -6.656 3.746 -2.539 1.00 1.00 H new ATOM 221 N GLN A 15 -3.130 -2.308 -1.927 1.00 1.00 N ATOM 222 CA GLN A 15 -2.000 -2.587 -2.796 1.00 1.00 C ATOM 223 C GLN A 15 -2.280 -2.080 -4.212 1.00 1.00 C ATOM 224 O GLN A 15 -1.377 -1.596 -4.892 1.00 1.00 O ATOM 225 CB GLN A 15 -1.671 -4.081 -2.804 1.00 1.00 C ATOM 226 CG GLN A 15 -0.435 -4.366 -3.660 1.00 1.00 C ATOM 227 CD GLN A 15 0.803 -3.677 -3.081 1.00 1.00 C ATOM 228 OE1 GLN A 15 1.467 -4.182 -2.191 1.00 1.00 O ATOM 229 NE2 GLN A 15 1.075 -2.499 -3.635 1.00 1.00 N ATOM 0 H GLN A 15 -3.508 -3.123 -1.445 1.00 1.00 H new ATOM 0 HA GLN A 15 -1.129 -2.058 -2.408 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -1.498 -4.424 -1.784 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -2.522 -4.642 -3.190 1.00 1.00 H new ATOM 0 HG2 GLN A 15 -0.265 -5.441 -3.714 1.00 1.00 H new ATOM 0 HG3 GLN A 15 -0.606 -4.019 -4.679 1.00 1.00 H new ATOM 0 HE21 GLN A 15 0.477 -2.134 -4.377 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.881 -1.960 -3.318 1.00 1.00 H new ATOM 238 N LYS A 16 -3.537 -2.208 -4.613 1.00 1.00 N ATOM 239 CA LYS A 16 -3.947 -1.769 -5.936 1.00 1.00 C ATOM 240 C LYS A 16 -4.324 -0.287 -5.883 1.00 1.00 C ATOM 241 O LYS A 16 -5.409 0.098 -6.316 1.00 1.00 O ATOM 242 CB LYS A 16 -5.062 -2.667 -6.477 1.00 1.00 C ATOM 243 CG LYS A 16 -5.250 -2.463 -7.981 1.00 1.00 C ATOM 244 CD LYS A 16 -6.663 -2.855 -8.416 1.00 1.00 C ATOM 245 CE LYS A 16 -7.705 -1.914 -7.808 1.00 1.00 C ATOM 246 NZ LYS A 16 -7.407 -0.510 -8.169 1.00 1.00 N ATOM 0 H LYS A 16 -4.284 -2.609 -4.046 1.00 1.00 H new ATOM 0 HA LYS A 16 -3.121 -1.864 -6.641 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.823 -3.711 -6.275 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.995 -2.448 -5.957 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -5.064 -1.420 -8.236 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.519 -3.060 -8.527 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.733 -2.827 -9.503 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.871 -3.880 -8.109 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -8.699 -2.184 -8.164 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -7.714 -2.023 -6.724 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.250 0.077 -8.006 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -6.623 -0.160 -7.582 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -7.138 -0.459 -9.172 1.00 1.00 H new HETATM 260 N NH2 A 17 -3.406 0.505 -5.348 1.00 1.00 N TER 263 NH2 A 17 HETATM 264 ZN ZN A 18 -7.543 1.300 2.067 1.00 1.00 ZN