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 43:sc= 1.23 USER MOD Single : A 10 TYR OH : rot 106:sc= 0.747 USER MOD Single : A 15 GLN : amide:sc= 0.986 K(o=0.99,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= 0.722 (180deg=0.208!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.382 9.710 -4.339 1.00 1.00 C HETATM 2 O ACE A 0 -9.569 9.754 -4.022 1.00 1.00 O HETATM 3 CH3 ACE A 0 -7.352 10.398 -3.511 1.00 1.00 C HETATM 0 H1 ACE A 0 -6.632 9.667 -3.145 1.00 1.00 H new HETATM 0 H2 ACE A 0 -6.836 11.143 -4.117 1.00 1.00 H new HETATM 0 H3 ACE A 0 -7.833 10.888 -2.665 1.00 1.00 H new ATOM 7 N ASP A 1 -7.912 9.076 -5.403 1.00 1.00 N ATOM 8 CA ASP A 1 -8.802 8.361 -6.302 1.00 1.00 C ATOM 9 C ASP A 1 -9.079 6.946 -5.789 1.00 1.00 C ATOM 10 O ASP A 1 -9.099 6.712 -4.582 1.00 1.00 O ATOM 11 CB ASP A 1 -8.067 8.270 -7.640 1.00 1.00 C ATOM 12 CG ASP A 1 -6.824 7.379 -7.636 1.00 1.00 C ATOM 13 OD1 ASP A 1 -5.881 7.725 -6.892 1.00 1.00 O ATOM 14 OD2 ASP A 1 -6.845 6.373 -8.377 1.00 1.00 O ATOM 0 H ASP A 1 -6.926 9.042 -5.663 1.00 1.00 H new ATOM 0 HA ASP A 1 -9.759 8.877 -6.385 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -8.761 7.897 -8.394 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -7.774 9.275 -7.946 1.00 1.00 H new ATOM 19 N ALA A 2 -9.287 6.039 -6.733 1.00 1.00 N ATOM 20 CA ALA A 2 -9.593 4.661 -6.391 1.00 1.00 C ATOM 21 C ALA A 2 -8.324 3.971 -5.888 1.00 1.00 C ATOM 22 O ALA A 2 -8.375 3.179 -4.947 1.00 1.00 O ATOM 23 CB ALA A 2 -10.197 3.956 -7.608 1.00 1.00 C ATOM 0 H ALA A 2 -9.249 6.232 -7.734 1.00 1.00 H new ATOM 0 HA ALA A 2 -10.331 4.619 -5.590 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -10.427 2.922 -7.352 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -11.112 4.468 -7.908 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -9.483 3.976 -8.431 1.00 1.00 H new ATOM 29 N GLU A 3 -7.215 4.295 -6.536 1.00 1.00 N ATOM 30 CA GLU A 3 -5.945 3.673 -6.204 1.00 1.00 C ATOM 31 C GLU A 3 -5.445 4.176 -4.848 1.00 1.00 C ATOM 32 O GLU A 3 -4.556 3.574 -4.248 1.00 1.00 O ATOM 33 CB GLU A 3 -4.907 3.927 -7.300 1.00 1.00 C ATOM 34 CG GLU A 3 -5.197 3.075 -8.537 1.00 1.00 C ATOM 35 CD GLU A 3 -4.417 1.760 -8.493 1.00 1.00 C ATOM 36 OE1 GLU A 3 -4.933 0.815 -7.858 1.00 1.00 O ATOM 37 OE2 GLU A 3 -3.321 1.729 -9.094 1.00 1.00 O ATOM 0 H GLU A 3 -7.170 4.981 -7.290 1.00 1.00 H new ATOM 0 HA GLU A 3 -6.097 2.596 -6.136 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -4.911 4.983 -7.572 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -3.910 3.699 -6.922 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -6.265 2.866 -8.597 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -4.930 3.630 -9.436 1.00 1.00 H new ATOM 44 N PHE A 4 -6.039 5.275 -4.406 1.00 1.00 N ATOM 45 CA PHE A 4 -5.625 5.898 -3.160 1.00 1.00 C ATOM 46 C PHE A 4 -6.825 6.491 -2.419 1.00 1.00 C ATOM 47 O PHE A 4 -6.794 7.650 -2.006 1.00 1.00 O ATOM 48 CB PHE A 4 -4.658 7.026 -3.524 1.00 1.00 C ATOM 49 CG PHE A 4 -3.255 6.546 -3.901 1.00 1.00 C ATOM 50 CD1 PHE A 4 -2.419 6.067 -2.941 1.00 1.00 C ATOM 51 CD2 PHE A 4 -2.844 6.597 -5.197 1.00 1.00 C ATOM 52 CE1 PHE A 4 -1.117 5.621 -3.291 1.00 1.00 C ATOM 53 CE2 PHE A 4 -1.542 6.151 -5.547 1.00 1.00 C ATOM 54 CZ PHE A 4 -0.706 5.672 -4.587 1.00 1.00 C ATOM 0 H PHE A 4 -6.803 5.749 -4.888 1.00 1.00 H new ATOM 0 HA PHE A 4 -5.160 5.157 -2.510 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -5.073 7.592 -4.358 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -4.582 7.712 -2.680 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.745 6.026 -1.912 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -3.508 6.977 -5.960 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.453 5.241 -2.528 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -1.216 6.192 -6.576 1.00 1.00 H new ATOM 0 HZ PHE A 4 0.284 5.332 -4.853 1.00 1.00 H new ATOM 64 N ARG A 5 -7.854 5.670 -2.272 1.00 1.00 N ATOM 65 CA ARG A 5 -9.036 6.075 -1.530 1.00 1.00 C ATOM 66 C ARG A 5 -8.679 6.332 -0.065 1.00 1.00 C ATOM 67 O ARG A 5 -9.379 7.070 0.628 1.00 1.00 O ATOM 68 CB ARG A 5 -10.126 5.005 -1.603 1.00 1.00 C ATOM 69 CG ARG A 5 -11.399 5.561 -2.245 1.00 1.00 C ATOM 70 CD ARG A 5 -11.993 6.688 -1.398 1.00 1.00 C ATOM 71 NE ARG A 5 -11.456 7.993 -1.845 1.00 1.00 N ATOM 72 CZ ARG A 5 -11.328 9.064 -1.050 1.00 1.00 C ATOM 73 NH1 ARG A 5 -11.840 9.045 0.188 1.00 1.00 N ATOM 74 NH2 ARG A 5 -10.688 10.155 -1.493 1.00 1.00 N ATOM 0 H ARG A 5 -7.894 4.725 -2.654 1.00 1.00 H new ATOM 0 HA ARG A 5 -9.414 6.992 -1.982 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -9.766 4.153 -2.180 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -10.350 4.640 -0.601 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -11.174 5.932 -3.245 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -12.132 4.762 -2.359 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -13.080 6.684 -1.483 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -11.755 6.528 -0.346 1.00 1.00 H new ATOM 0 HE ARG A 5 -11.165 8.083 -2.819 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -12.327 8.215 0.526 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -11.742 9.860 0.793 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -10.298 10.170 -2.435 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -10.591 10.970 -0.888 1.00 1.00 H new ATOM 88 N HIS A 6 -7.592 5.710 0.365 1.00 1.00 N ATOM 89 CA HIS A 6 -7.082 5.933 1.707 1.00 1.00 C ATOM 90 C HIS A 6 -5.649 6.462 1.630 1.00 1.00 C ATOM 91 O HIS A 6 -4.727 5.848 2.165 1.00 1.00 O ATOM 92 CB HIS A 6 -7.201 4.663 2.552 1.00 1.00 C ATOM 93 CG HIS A 6 -8.608 4.125 2.658 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.890 2.772 2.732 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.808 4.772 2.703 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.204 2.623 2.817 1.00 1.00 C ATOM 97 NE2 HIS A 6 -10.771 3.863 2.798 1.00 1.00 N ATOM 0 H HIS A 6 -7.049 5.051 -0.193 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.685 6.690 2.208 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.560 3.893 2.124 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.825 4.869 3.554 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -9.951 5.842 2.667 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -10.733 1.684 2.889 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -11.771 4.060 2.848 1.00 1.00 H new ATOM 105 N ASP A 7 -5.506 7.597 0.961 1.00 1.00 N ATOM 106 CA ASP A 7 -4.193 8.185 0.757 1.00 1.00 C ATOM 107 C ASP A 7 -3.535 8.438 2.115 1.00 1.00 C ATOM 108 O ASP A 7 -2.377 8.082 2.324 1.00 1.00 O ATOM 109 CB ASP A 7 -4.297 9.525 0.025 1.00 1.00 C ATOM 110 CG ASP A 7 -5.347 10.487 0.585 1.00 1.00 C ATOM 111 OD1 ASP A 7 -6.507 10.390 0.130 1.00 1.00 O ATOM 112 OD2 ASP A 7 -4.965 11.299 1.456 1.00 1.00 O ATOM 0 H ASP A 7 -6.278 8.125 0.553 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.603 7.492 0.158 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -3.324 10.015 0.055 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.524 9.333 -1.023 1.00 1.00 H new ATOM 117 N SER A 8 -4.304 9.050 3.004 1.00 1.00 N ATOM 118 CA SER A 8 -3.795 9.398 4.320 1.00 1.00 C ATOM 119 C SER A 8 -3.917 8.197 5.261 1.00 1.00 C ATOM 120 O SER A 8 -4.312 8.347 6.416 1.00 1.00 O ATOM 121 CB SER A 8 -4.540 10.603 4.898 1.00 1.00 C ATOM 122 OG SER A 8 -4.378 11.767 4.092 1.00 1.00 O ATOM 0 H SER A 8 -5.275 9.314 2.839 1.00 1.00 H new ATOM 0 HA SER A 8 -2.744 9.669 4.220 1.00 1.00 H new ATOM 0 HB2 SER A 8 -5.601 10.366 4.984 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.176 10.806 5.905 1.00 1.00 H new ATOM 0 HG SER A 8 -4.471 11.526 3.147 1.00 1.00 H new ATOM 128 N GLY A 9 -3.569 7.033 4.732 1.00 1.00 N ATOM 129 CA GLY A 9 -3.640 5.807 5.509 1.00 1.00 C ATOM 130 C GLY A 9 -3.674 4.581 4.595 1.00 1.00 C ATOM 131 O GLY A 9 -4.640 3.819 4.607 1.00 1.00 O ATOM 0 H GLY A 9 -3.237 6.913 3.775 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.780 5.744 6.176 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -4.530 5.821 6.138 1.00 1.00 H new ATOM 135 N TYR A 10 -2.607 4.427 3.824 1.00 1.00 N ATOM 136 CA TYR A 10 -2.501 3.305 2.907 1.00 1.00 C ATOM 137 C TYR A 10 -2.257 1.999 3.665 1.00 1.00 C ATOM 138 O TYR A 10 -1.489 1.969 4.625 1.00 1.00 O ATOM 139 CB TYR A 10 -1.291 3.600 2.018 1.00 1.00 C ATOM 140 CG TYR A 10 -1.193 2.702 0.783 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.838 1.376 0.920 1.00 1.00 C ATOM 142 CD2 TYR A 10 -1.461 3.219 -0.469 1.00 1.00 C ATOM 143 CE1 TYR A 10 -0.746 0.531 -0.243 1.00 1.00 C ATOM 144 CE2 TYR A 10 -1.369 2.375 -1.631 1.00 1.00 C ATOM 145 CZ TYR A 10 -1.016 1.072 -1.461 1.00 1.00 C ATOM 146 OH TYR A 10 -0.929 0.275 -2.559 1.00 1.00 O ATOM 0 H TYR A 10 -1.808 5.061 3.816 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.421 3.188 2.335 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.335 4.640 1.696 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.382 3.488 2.609 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.629 0.971 1.899 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.740 4.257 -0.576 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.469 -0.509 -0.150 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.576 2.767 -2.616 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.830 0.060 -2.879 1.00 1.00 H new ATOM 156 N GLU A 11 -2.924 0.951 3.204 1.00 1.00 N ATOM 157 CA GLU A 11 -2.844 -0.338 3.869 1.00 1.00 C ATOM 158 C GLU A 11 -2.621 -1.452 2.843 1.00 1.00 C ATOM 159 O GLU A 11 -2.380 -1.179 1.668 1.00 1.00 O ATOM 160 CB GLU A 11 -4.100 -0.604 4.702 1.00 1.00 C ATOM 161 CG GLU A 11 -4.860 0.695 4.978 1.00 1.00 C ATOM 162 CD GLU A 11 -5.920 0.949 3.905 1.00 1.00 C ATOM 163 OE1 GLU A 11 -5.511 1.206 2.752 1.00 1.00 O ATOM 164 OE2 GLU A 11 -7.116 0.879 4.261 1.00 1.00 O ATOM 0 H GLU A 11 -3.522 0.969 2.378 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.993 -0.321 4.550 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.749 -1.304 4.175 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.822 -1.075 5.645 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -5.335 0.641 5.958 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.160 1.530 5.008 1.00 1.00 H new ATOM 171 N VAL A 12 -2.709 -2.683 3.325 1.00 1.00 N ATOM 172 CA VAL A 12 -2.319 -3.830 2.523 1.00 1.00 C ATOM 173 C VAL A 12 -3.381 -4.081 1.450 1.00 1.00 C ATOM 174 O VAL A 12 -3.051 -4.386 0.305 1.00 1.00 O ATOM 175 CB VAL A 12 -2.083 -5.043 3.425 1.00 1.00 C ATOM 176 CG1 VAL A 12 -3.382 -5.484 4.103 1.00 1.00 C ATOM 177 CG2 VAL A 12 -1.455 -6.196 2.639 1.00 1.00 C ATOM 0 H VAL A 12 -3.045 -2.911 4.261 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.377 -3.635 2.010 1.00 1.00 H new ATOM 0 HB VAL A 12 -1.382 -4.749 4.206 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.186 -6.348 4.738 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -3.771 -4.667 4.711 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -4.116 -5.752 3.343 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -1.298 -7.046 3.303 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.121 -6.488 1.827 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -0.498 -5.876 2.226 1.00 1.00 H new ATOM 187 N HIS A 13 -4.634 -3.943 1.858 1.00 1.00 N ATOM 188 CA HIS A 13 -5.747 -4.244 0.974 1.00 1.00 C ATOM 189 C HIS A 13 -5.770 -3.242 -0.182 1.00 1.00 C ATOM 190 O HIS A 13 -6.477 -3.443 -1.168 1.00 1.00 O ATOM 191 CB HIS A 13 -7.064 -4.283 1.752 1.00 1.00 C ATOM 192 CG HIS A 13 -7.565 -2.924 2.178 1.00 1.00 C ATOM 193 ND1 HIS A 13 -8.159 -2.696 3.408 1.00 1.00 N ATOM 194 CD2 HIS A 13 -7.555 -1.726 1.527 1.00 1.00 C ATOM 195 CE1 HIS A 13 -8.488 -1.415 3.482 1.00 1.00 C ATOM 196 NE2 HIS A 13 -8.113 -0.815 2.315 1.00 1.00 N ATOM 0 H HIS A 13 -4.903 -3.627 2.790 1.00 1.00 H new ATOM 0 HA HIS A 13 -5.617 -5.237 0.545 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -7.824 -4.763 1.136 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -6.933 -4.905 2.638 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -8.316 -3.395 4.134 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -7.160 -1.548 0.538 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -8.969 -0.930 4.319 1.00 1.00 H new ATOM 204 N HIS A 14 -4.988 -2.184 -0.021 1.00 1.00 N ATOM 205 CA HIS A 14 -5.083 -1.042 -0.914 1.00 1.00 C ATOM 206 C HIS A 14 -4.023 -1.158 -2.011 1.00 1.00 C ATOM 207 O HIS A 14 -3.699 -0.173 -2.673 1.00 1.00 O ATOM 208 CB HIS A 14 -4.984 0.269 -0.131 1.00 1.00 C ATOM 209 CG HIS A 14 -5.903 1.356 -0.635 1.00 1.00 C ATOM 210 ND1 HIS A 14 -6.961 1.849 0.108 1.00 1.00 N ATOM 211 CD2 HIS A 14 -5.909 2.041 -1.815 1.00 1.00 C ATOM 212 CE1 HIS A 14 -7.570 2.787 -0.602 1.00 1.00 C ATOM 213 NE2 HIS A 14 -6.917 2.904 -1.794 1.00 1.00 N ATOM 0 H HIS A 14 -4.287 -2.094 0.714 1.00 1.00 H new ATOM 0 HA HIS A 14 -6.059 -1.036 -1.399 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -5.211 0.072 0.917 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -3.956 0.628 -0.173 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -5.212 1.904 -2.628 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -8.432 3.359 -0.292 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -7.163 3.549 -2.545 1.00 1.00 H new ATOM 221 N GLN A 15 -3.511 -2.370 -2.169 1.00 1.00 N ATOM 222 CA GLN A 15 -2.553 -2.646 -3.226 1.00 1.00 C ATOM 223 C GLN A 15 -3.144 -2.276 -4.588 1.00 1.00 C ATOM 224 O GLN A 15 -2.434 -1.785 -5.464 1.00 1.00 O ATOM 225 CB GLN A 15 -2.113 -4.111 -3.199 1.00 1.00 C ATOM 226 CG GLN A 15 -0.941 -4.313 -2.237 1.00 1.00 C ATOM 227 CD GLN A 15 -0.680 -5.801 -1.995 1.00 1.00 C ATOM 228 OE1 GLN A 15 0.104 -6.440 -2.678 1.00 1.00 O ATOM 229 NE2 GLN A 15 -1.380 -6.316 -0.988 1.00 1.00 N ATOM 0 H GLN A 15 -3.742 -3.172 -1.582 1.00 1.00 H new ATOM 0 HA GLN A 15 -1.668 -2.032 -3.057 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -2.950 -4.740 -2.896 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -1.824 -4.426 -4.202 1.00 1.00 H new ATOM 0 HG2 GLN A 15 -0.046 -3.845 -2.646 1.00 1.00 H new ATOM 0 HG3 GLN A 15 -1.155 -3.819 -1.289 1.00 1.00 H new ATOM 0 HE21 GLN A 15 -2.019 -5.725 -0.457 1.00 1.00 H new ATOM 0 HE22 GLN A 15 -1.277 -7.302 -0.747 1.00 1.00 H new ATOM 238 N LYS A 16 -4.438 -2.526 -4.723 1.00 1.00 N ATOM 239 CA LYS A 16 -5.141 -2.191 -5.950 1.00 1.00 C ATOM 240 C LYS A 16 -6.505 -1.589 -5.603 1.00 1.00 C ATOM 241 O LYS A 16 -7.205 -2.094 -4.727 1.00 1.00 O ATOM 242 CB LYS A 16 -5.223 -3.410 -6.871 1.00 1.00 C ATOM 243 CG LYS A 16 -4.008 -3.480 -7.798 1.00 1.00 C ATOM 244 CD LYS A 16 -4.102 -2.429 -8.905 1.00 1.00 C ATOM 245 CE LYS A 16 -2.757 -1.729 -9.113 1.00 1.00 C ATOM 246 NZ LYS A 16 -2.541 -0.701 -8.071 1.00 1.00 N ATOM 0 H LYS A 16 -5.018 -2.957 -4.003 1.00 1.00 H new ATOM 0 HA LYS A 16 -4.591 -1.434 -6.510 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -5.281 -4.319 -6.272 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -6.136 -3.361 -7.465 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -3.096 -3.325 -7.221 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.940 -4.474 -8.240 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -4.417 -2.902 -9.835 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -4.863 -1.692 -8.648 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -1.951 -2.462 -9.082 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -2.730 -1.266 -10.100 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -1.889 0.026 -8.430 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -3.450 -0.260 -7.825 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -2.131 -1.145 -7.225 1.00 1.00 H new HETATM 260 N NH2 A 17 -6.840 -0.519 -6.309 1.00 1.00 N TER 263 NH2 A 17 HETATM 264 ZN ZN A 18 -7.538 1.253 2.225 1.00 1.00 ZN