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 Single : A 8 SER OG : rot -38:sc= 0.856 USER MOD Single : A 10 TYR OH : rot 86:sc= 0.643 USER MOD Single : A 15 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 1.08 (180deg=1.03) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.148 14.888 -5.400 1.00 1.00 C HETATM 2 O ACE A 0 -7.978 15.125 -5.695 1.00 1.00 O HETATM 3 CH3 ACE A 0 -10.217 15.885 -5.688 1.00 1.00 C HETATM 0 H1 ACE A 0 -10.956 15.444 -6.357 1.00 1.00 H new HETATM 0 H2 ACE A 0 -10.701 16.179 -4.757 1.00 1.00 H new HETATM 0 H3 ACE A 0 -9.778 16.763 -6.161 1.00 1.00 H new ATOM 7 N ASP A 1 -9.564 13.772 -4.820 1.00 1.00 N ATOM 8 CA ASP A 1 -8.631 12.708 -4.488 1.00 1.00 C ATOM 9 C ASP A 1 -8.325 11.845 -5.713 1.00 1.00 C ATOM 10 O ASP A 1 -8.890 12.058 -6.784 1.00 1.00 O ATOM 11 CB ASP A 1 -9.331 11.848 -3.434 1.00 1.00 C ATOM 12 CG ASP A 1 -9.999 12.629 -2.301 1.00 1.00 C ATOM 13 OD1 ASP A 1 -9.281 12.939 -1.325 1.00 1.00 O ATOM 14 OD2 ASP A 1 -11.212 12.899 -2.435 1.00 1.00 O ATOM 0 H ASP A 1 -10.535 13.581 -4.571 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.688 13.122 -4.131 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -10.086 11.237 -3.929 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -8.601 11.164 -3.002 1.00 1.00 H new ATOM 19 N ALA A 2 -7.431 10.887 -5.513 1.00 1.00 N ATOM 20 CA ALA A 2 -7.109 9.934 -6.561 1.00 1.00 C ATOM 21 C ALA A 2 -7.861 8.627 -6.305 1.00 1.00 C ATOM 22 O ALA A 2 -8.819 8.599 -5.534 1.00 1.00 O ATOM 23 CB ALA A 2 -5.593 9.732 -6.620 1.00 1.00 C ATOM 0 H ALA A 2 -6.920 10.751 -4.641 1.00 1.00 H new ATOM 0 HA ALA A 2 -7.426 10.312 -7.533 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -5.352 9.017 -7.406 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -5.107 10.684 -6.834 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -5.239 9.351 -5.662 1.00 1.00 H new ATOM 29 N GLU A 3 -7.400 7.576 -6.966 1.00 1.00 N ATOM 30 CA GLU A 3 -8.005 6.265 -6.805 1.00 1.00 C ATOM 31 C GLU A 3 -7.855 5.784 -5.360 1.00 1.00 C ATOM 32 O GLU A 3 -8.655 4.982 -4.882 1.00 1.00 O ATOM 33 CB GLU A 3 -7.399 5.257 -7.783 1.00 1.00 C ATOM 34 CG GLU A 3 -5.939 4.963 -7.434 1.00 1.00 C ATOM 35 CD GLU A 3 -5.309 4.017 -8.459 1.00 1.00 C ATOM 36 OE1 GLU A 3 -5.930 2.963 -8.715 1.00 1.00 O ATOM 37 OE2 GLU A 3 -4.221 4.370 -8.963 1.00 1.00 O ATOM 0 H GLU A 3 -6.614 7.606 -7.615 1.00 1.00 H new ATOM 0 HA GLU A 3 -9.068 6.348 -7.032 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -7.975 4.332 -7.761 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -7.462 5.647 -8.799 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -5.375 5.895 -7.400 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -5.881 4.519 -6.440 1.00 1.00 H new ATOM 44 N PHE A 4 -6.824 6.296 -4.704 1.00 1.00 N ATOM 45 CA PHE A 4 -6.548 5.916 -3.329 1.00 1.00 C ATOM 46 C PHE A 4 -7.371 6.757 -2.352 1.00 1.00 C ATOM 47 O PHE A 4 -6.964 7.855 -1.977 1.00 1.00 O ATOM 48 CB PHE A 4 -5.061 6.179 -3.082 1.00 1.00 C ATOM 49 CG PHE A 4 -4.131 5.154 -3.735 1.00 1.00 C ATOM 50 CD1 PHE A 4 -3.800 4.015 -3.070 1.00 1.00 C ATOM 51 CD2 PHE A 4 -3.635 5.383 -4.981 1.00 1.00 C ATOM 52 CE1 PHE A 4 -2.937 3.064 -3.677 1.00 1.00 C ATOM 53 CE2 PHE A 4 -2.772 4.432 -5.587 1.00 1.00 C ATOM 54 CZ PHE A 4 -2.441 3.293 -4.922 1.00 1.00 C ATOM 0 H PHE A 4 -6.169 6.971 -5.099 1.00 1.00 H new ATOM 0 HA PHE A 4 -6.808 4.869 -3.173 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -4.811 7.172 -3.456 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -4.878 6.188 -2.008 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -4.193 3.834 -2.081 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -3.898 6.288 -5.509 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -2.675 2.159 -3.149 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -2.378 4.613 -6.576 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.784 2.570 -5.383 1.00 1.00 H new ATOM 64 N ARG A 5 -8.515 6.209 -1.968 1.00 1.00 N ATOM 65 CA ARG A 5 -9.375 6.871 -1.002 1.00 1.00 C ATOM 66 C ARG A 5 -8.710 6.891 0.376 1.00 1.00 C ATOM 67 O ARG A 5 -9.065 7.704 1.228 1.00 1.00 O ATOM 68 CB ARG A 5 -10.730 6.168 -0.897 1.00 1.00 C ATOM 69 CG ARG A 5 -11.854 7.061 -1.425 1.00 1.00 C ATOM 70 CD ARG A 5 -12.432 7.933 -0.308 1.00 1.00 C ATOM 71 NE ARG A 5 -11.391 8.851 0.206 1.00 1.00 N ATOM 72 CZ ARG A 5 -11.212 10.105 -0.233 1.00 1.00 C ATOM 73 NH1 ARG A 5 -12.072 10.635 -1.114 1.00 1.00 N ATOM 74 NH2 ARG A 5 -10.174 10.827 0.208 1.00 1.00 N ATOM 0 H ARG A 5 -8.866 5.314 -2.309 1.00 1.00 H new ATOM 0 HA ARG A 5 -9.535 7.893 -1.347 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -10.705 5.236 -1.462 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -10.928 5.905 0.142 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -11.474 7.695 -2.226 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -12.643 6.443 -1.854 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -13.280 8.505 -0.684 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -12.805 7.304 0.500 1.00 1.00 H new ATOM 0 HE ARG A 5 -10.771 8.508 0.940 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -12.862 10.084 -1.450 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -11.936 11.589 -1.448 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -9.520 10.423 0.878 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -10.038 11.781 -0.126 1.00 1.00 H new ATOM 88 N HIS A 6 -7.758 5.987 0.551 1.00 1.00 N ATOM 89 CA HIS A 6 -7.026 5.904 1.803 1.00 1.00 C ATOM 90 C HIS A 6 -5.550 6.224 1.557 1.00 1.00 C ATOM 91 O HIS A 6 -4.668 5.517 2.044 1.00 1.00 O ATOM 92 CB HIS A 6 -7.235 4.541 2.466 1.00 1.00 C ATOM 93 CG HIS A 6 -8.660 4.045 2.413 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.983 2.711 2.238 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.842 4.717 2.515 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.303 2.597 2.235 1.00 1.00 C ATOM 97 NE2 HIS A 6 -10.834 3.842 2.407 1.00 1.00 N ATOM 0 H HIS A 6 -7.476 5.305 -0.154 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.411 6.646 2.503 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.588 3.810 1.981 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.921 4.603 3.508 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -9.952 5.782 2.659 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -10.861 1.680 2.117 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -11.829 4.064 2.446 1.00 1.00 H new ATOM 105 N ASP A 7 -5.326 7.288 0.801 1.00 1.00 N ATOM 106 CA ASP A 7 -3.972 7.718 0.496 1.00 1.00 C ATOM 107 C ASP A 7 -3.287 8.184 1.782 1.00 1.00 C ATOM 108 O ASP A 7 -2.095 7.949 1.975 1.00 1.00 O ATOM 109 CB ASP A 7 -3.974 8.889 -0.489 1.00 1.00 C ATOM 110 CG ASP A 7 -2.609 9.232 -1.089 1.00 1.00 C ATOM 111 OD1 ASP A 7 -2.070 8.363 -1.808 1.00 1.00 O ATOM 112 OD2 ASP A 7 -2.135 10.356 -0.815 1.00 1.00 O ATOM 0 H ASP A 7 -6.060 7.866 0.390 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.443 6.874 0.053 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.664 8.660 -1.301 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.363 9.771 0.020 1.00 1.00 H new ATOM 117 N SER A 8 -4.070 8.835 2.629 1.00 1.00 N ATOM 118 CA SER A 8 -3.561 9.313 3.903 1.00 1.00 C ATOM 119 C SER A 8 -3.617 8.191 4.943 1.00 1.00 C ATOM 120 O SER A 8 -3.567 8.450 6.144 1.00 1.00 O ATOM 121 CB SER A 8 -4.351 10.529 4.392 1.00 1.00 C ATOM 122 OG SER A 8 -3.812 11.067 5.596 1.00 1.00 O ATOM 0 H SER A 8 -5.054 9.043 2.458 1.00 1.00 H new ATOM 0 HA SER A 8 -2.524 9.620 3.763 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.349 11.297 3.619 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.390 10.244 4.556 1.00 1.00 H new ATOM 0 HG SER A 8 -3.518 10.336 6.178 1.00 1.00 H new ATOM 128 N GLY A 9 -3.721 6.969 4.442 1.00 1.00 N ATOM 129 CA GLY A 9 -3.789 5.807 5.312 1.00 1.00 C ATOM 130 C GLY A 9 -3.721 4.511 4.503 1.00 1.00 C ATOM 131 O GLY A 9 -4.681 3.743 4.471 1.00 1.00 O ATOM 0 H GLY A 9 -3.760 6.758 3.445 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.968 5.836 6.028 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -4.715 5.833 5.887 1.00 1.00 H new ATOM 135 N TYR A 10 -2.576 4.307 3.867 1.00 1.00 N ATOM 136 CA TYR A 10 -2.393 3.150 3.008 1.00 1.00 C ATOM 137 C TYR A 10 -2.350 1.859 3.828 1.00 1.00 C ATOM 138 O TYR A 10 -1.708 1.806 4.875 1.00 1.00 O ATOM 139 CB TYR A 10 -1.042 3.347 2.317 1.00 1.00 C ATOM 140 CG TYR A 10 -0.879 2.543 1.026 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.785 1.167 1.077 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.827 3.193 -0.190 1.00 1.00 C ATOM 143 CE1 TYR A 10 -0.632 0.410 -0.138 1.00 1.00 C ATOM 144 CE2 TYR A 10 -0.674 2.436 -1.406 1.00 1.00 C ATOM 145 CZ TYR A 10 -0.584 1.082 -1.319 1.00 1.00 C ATOM 146 OH TYR A 10 -0.439 0.367 -2.467 1.00 1.00 O ATOM 0 H TYR A 10 -1.766 4.924 3.930 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.217 3.065 2.299 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.912 4.406 2.092 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.248 3.068 3.009 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.826 0.658 2.029 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.901 4.270 -0.230 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.557 -0.667 -0.112 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -0.632 2.932 -2.364 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.318 0.068 -2.780 1.00 1.00 H new ATOM 156 N GLU A 11 -3.041 0.850 3.319 1.00 1.00 N ATOM 157 CA GLU A 11 -3.105 -0.432 4.001 1.00 1.00 C ATOM 158 C GLU A 11 -2.760 -1.566 3.033 1.00 1.00 C ATOM 159 O GLU A 11 -2.247 -1.320 1.941 1.00 1.00 O ATOM 160 CB GLU A 11 -4.481 -0.650 4.632 1.00 1.00 C ATOM 161 CG GLU A 11 -5.233 0.675 4.778 1.00 1.00 C ATOM 162 CD GLU A 11 -6.168 0.908 3.590 1.00 1.00 C ATOM 163 OE1 GLU A 11 -5.635 1.177 2.493 1.00 1.00 O ATOM 164 OE2 GLU A 11 -7.396 0.813 3.807 1.00 1.00 O ATOM 0 H GLU A 11 -3.561 0.894 2.443 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.369 -0.430 4.805 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -5.063 -1.337 4.017 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.367 -1.117 5.610 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -5.809 0.670 5.703 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.520 1.496 4.851 1.00 1.00 H new ATOM 171 N VAL A 12 -3.055 -2.782 3.467 1.00 1.00 N ATOM 172 CA VAL A 12 -2.595 -3.963 2.755 1.00 1.00 C ATOM 173 C VAL A 12 -3.446 -4.159 1.499 1.00 1.00 C ATOM 174 O VAL A 12 -2.915 -4.423 0.421 1.00 1.00 O ATOM 175 CB VAL A 12 -2.615 -5.176 3.687 1.00 1.00 C ATOM 176 CG1 VAL A 12 -4.017 -5.407 4.255 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.101 -6.426 2.970 1.00 1.00 C ATOM 0 H VAL A 12 -3.607 -2.976 4.303 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.562 -3.836 2.431 1.00 1.00 H new ATOM 0 HB VAL A 12 -1.945 -4.969 4.522 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -4.004 -6.275 4.914 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -4.331 -4.528 4.818 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -4.716 -5.583 3.438 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -2.125 -7.274 3.654 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.734 -6.637 2.108 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -1.077 -6.259 2.636 1.00 1.00 H new ATOM 187 N HIS A 13 -4.751 -4.022 1.680 1.00 1.00 N ATOM 188 CA HIS A 13 -5.689 -4.307 0.607 1.00 1.00 C ATOM 189 C HIS A 13 -5.486 -3.304 -0.531 1.00 1.00 C ATOM 190 O HIS A 13 -5.825 -3.586 -1.679 1.00 1.00 O ATOM 191 CB HIS A 13 -7.126 -4.325 1.132 1.00 1.00 C ATOM 192 CG HIS A 13 -7.636 -2.974 1.574 1.00 1.00 C ATOM 193 ND1 HIS A 13 -8.293 -2.778 2.776 1.00 1.00 N ATOM 194 CD2 HIS A 13 -7.577 -1.756 0.964 1.00 1.00 C ATOM 195 CE1 HIS A 13 -8.611 -1.496 2.874 1.00 1.00 C ATOM 196 NE2 HIS A 13 -8.167 -0.864 1.750 1.00 1.00 N ATOM 0 H HIS A 13 -5.181 -3.718 2.553 1.00 1.00 H new ATOM 0 HA HIS A 13 -5.498 -5.303 0.206 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -7.782 -4.712 0.352 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -7.186 -5.017 1.972 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -8.498 -3.498 3.469 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -7.127 -1.552 0.004 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -9.131 -1.032 3.699 1.00 1.00 H new ATOM 204 N HIS A 14 -4.934 -2.154 -0.173 1.00 1.00 N ATOM 205 CA HIS A 14 -4.825 -1.051 -1.112 1.00 1.00 C ATOM 206 C HIS A 14 -3.570 -1.230 -1.969 1.00 1.00 C ATOM 207 O HIS A 14 -3.178 -0.321 -2.699 1.00 1.00 O ATOM 208 CB HIS A 14 -4.857 0.292 -0.380 1.00 1.00 C ATOM 209 CG HIS A 14 -5.820 1.292 -0.974 1.00 1.00 C ATOM 210 ND1 HIS A 14 -6.836 1.880 -0.241 1.00 1.00 N ATOM 211 CD2 HIS A 14 -5.911 1.801 -2.236 1.00 1.00 C ATOM 212 CE1 HIS A 14 -7.502 2.704 -1.036 1.00 1.00 C ATOM 213 NE2 HIS A 14 -6.928 2.654 -2.272 1.00 1.00 N ATOM 0 H HIS A 14 -4.557 -1.962 0.755 1.00 1.00 H new ATOM 0 HA HIS A 14 -5.685 -1.053 -1.782 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -5.125 0.120 0.662 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -3.855 0.721 -0.385 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -5.265 1.552 -3.065 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -8.351 3.309 -0.755 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -7.230 3.184 -3.089 1.00 1.00 H new ATOM 221 N GLN A 15 -2.974 -2.408 -1.852 1.00 1.00 N ATOM 222 CA GLN A 15 -1.780 -2.722 -2.617 1.00 1.00 C ATOM 223 C GLN A 15 -2.064 -2.610 -4.116 1.00 1.00 C ATOM 224 O GLN A 15 -3.128 -3.017 -4.581 1.00 1.00 O ATOM 225 CB GLN A 15 -1.252 -4.113 -2.262 1.00 1.00 C ATOM 226 CG GLN A 15 -2.273 -5.195 -2.618 1.00 1.00 C ATOM 227 CD GLN A 15 -1.810 -6.569 -2.130 1.00 1.00 C ATOM 228 OE1 GLN A 15 -1.393 -7.421 -2.898 1.00 1.00 O ATOM 229 NE2 GLN A 15 -1.906 -6.736 -0.814 1.00 1.00 N ATOM 0 H GLN A 15 -3.296 -3.156 -1.238 1.00 1.00 H new ATOM 0 HA GLN A 15 -1.007 -1.998 -2.359 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -0.319 -4.299 -2.795 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -1.025 -4.159 -1.197 1.00 1.00 H new ATOM 0 HG2 GLN A 15 -3.237 -4.952 -2.170 1.00 1.00 H new ATOM 0 HG3 GLN A 15 -2.420 -5.220 -3.698 1.00 1.00 H new ATOM 0 HE21 GLN A 15 -2.264 -5.981 -0.229 1.00 1.00 H new ATOM 0 HE22 GLN A 15 -1.622 -7.619 -0.390 1.00 1.00 H new ATOM 238 N LYS A 16 -1.096 -2.055 -4.830 1.00 1.00 N ATOM 239 CA LYS A 16 -1.213 -1.920 -6.272 1.00 1.00 C ATOM 240 C LYS A 16 0.175 -2.044 -6.905 1.00 1.00 C ATOM 241 O LYS A 16 1.148 -1.496 -6.390 1.00 1.00 O ATOM 242 CB LYS A 16 -1.939 -0.622 -6.631 1.00 1.00 C ATOM 243 CG LYS A 16 -2.145 -0.509 -8.143 1.00 1.00 C ATOM 244 CD LYS A 16 -2.926 0.758 -8.497 1.00 1.00 C ATOM 245 CE LYS A 16 -3.137 0.868 -10.008 1.00 1.00 C ATOM 246 NZ LYS A 16 -3.949 2.062 -10.333 1.00 1.00 N ATOM 0 H LYS A 16 -0.227 -1.693 -4.437 1.00 1.00 H new ATOM 0 HA LYS A 16 -1.824 -2.724 -6.682 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -2.904 -0.589 -6.125 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -1.363 0.232 -6.274 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -1.178 -0.496 -8.645 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -2.682 -1.385 -8.507 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -3.892 0.747 -7.991 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -2.387 1.634 -8.137 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -2.173 0.929 -10.512 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -3.634 -0.029 -10.378 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -3.997 2.178 -11.365 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -4.910 1.943 -9.953 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -3.511 2.905 -9.910 1.00 1.00 H new HETATM 260 N NH2 A 17 0.221 -2.768 -8.014 1.00 1.00 N TER 263 NH2 A 17 HETATM 264 ZN ZN A 18 -7.592 1.195 1.760 1.00 1.00 ZN