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 15 GLN : amide:sc= 0.737 K(o=2.4,f=-7.9) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 148:sc= 1.67 (180deg=-0.554) USER MOD Single : A 8 SER OG : rot 48:sc= 1.24 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.468 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -6.174 11.881 -5.837 1.00 1.00 C HETATM 2 O ACE A 0 -5.950 12.544 -4.826 1.00 1.00 O HETATM 3 CH3 ACE A 0 -5.228 11.914 -6.988 1.00 1.00 C HETATM 0 H1 ACE A 0 -4.849 10.910 -7.176 1.00 1.00 H new HETATM 0 H2 ACE A 0 -5.747 12.278 -7.875 1.00 1.00 H new HETATM 0 H3 ACE A 0 -4.396 12.578 -6.756 1.00 1.00 H new ATOM 7 N ASP A 1 -7.232 11.101 -6.004 1.00 1.00 N ATOM 8 CA ASP A 1 -8.240 10.974 -4.965 1.00 1.00 C ATOM 9 C ASP A 1 -8.988 9.645 -5.087 1.00 1.00 C ATOM 10 O ASP A 1 -9.034 8.865 -4.137 1.00 1.00 O ATOM 11 CB ASP A 1 -9.224 12.123 -5.189 1.00 1.00 C ATOM 12 CG ASP A 1 -10.548 11.996 -4.433 1.00 1.00 C ATOM 13 OD1 ASP A 1 -10.516 12.180 -3.197 1.00 1.00 O ATOM 14 OD2 ASP A 1 -11.563 11.718 -5.108 1.00 1.00 O ATOM 0 H ASP A 1 -7.413 10.551 -6.843 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.780 11.005 -3.977 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -8.743 13.056 -4.895 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -9.437 12.196 -6.255 1.00 1.00 H new ATOM 19 N ALA A 2 -9.557 9.429 -6.264 1.00 1.00 N ATOM 20 CA ALA A 2 -10.333 8.225 -6.509 1.00 1.00 C ATOM 21 C ALA A 2 -9.391 7.022 -6.584 1.00 1.00 C ATOM 22 O ALA A 2 -9.788 5.899 -6.278 1.00 1.00 O ATOM 23 CB ALA A 2 -11.157 8.401 -7.787 1.00 1.00 C ATOM 0 H ALA A 2 -9.496 10.067 -7.058 1.00 1.00 H new ATOM 0 HA ALA A 2 -11.032 8.046 -5.692 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -11.739 7.498 -7.972 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -11.831 9.250 -7.672 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -10.489 8.580 -8.629 1.00 1.00 H new ATOM 29 N GLU A 3 -8.162 7.298 -6.993 1.00 1.00 N ATOM 30 CA GLU A 3 -7.166 6.249 -7.133 1.00 1.00 C ATOM 31 C GLU A 3 -6.817 5.663 -5.763 1.00 1.00 C ATOM 32 O GLU A 3 -6.492 4.482 -5.654 1.00 1.00 O ATOM 33 CB GLU A 3 -5.914 6.772 -7.840 1.00 1.00 C ATOM 34 CG GLU A 3 -6.281 7.510 -9.129 1.00 1.00 C ATOM 35 CD GLU A 3 -6.292 9.024 -8.910 1.00 1.00 C ATOM 36 OE1 GLU A 3 -7.289 9.506 -8.329 1.00 1.00 O ATOM 37 OE2 GLU A 3 -5.304 9.666 -9.327 1.00 1.00 O ATOM 0 H GLU A 3 -7.833 8.233 -7.232 1.00 1.00 H new ATOM 0 HA GLU A 3 -7.587 5.455 -7.750 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -5.370 7.443 -7.175 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -5.248 5.941 -8.070 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -5.567 7.258 -9.913 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -7.262 7.182 -9.474 1.00 1.00 H new ATOM 44 N PHE A 4 -6.895 6.516 -4.752 1.00 1.00 N ATOM 45 CA PHE A 4 -6.567 6.104 -3.398 1.00 1.00 C ATOM 46 C PHE A 4 -7.475 6.796 -2.379 1.00 1.00 C ATOM 47 O PHE A 4 -7.185 7.906 -1.936 1.00 1.00 O ATOM 48 CB PHE A 4 -5.119 6.526 -3.141 1.00 1.00 C ATOM 49 CG PHE A 4 -4.079 5.587 -3.757 1.00 1.00 C ATOM 50 CD1 PHE A 4 -3.813 4.389 -3.171 1.00 1.00 C ATOM 51 CD2 PHE A 4 -3.421 5.951 -4.890 1.00 1.00 C ATOM 52 CE1 PHE A 4 -2.848 3.518 -3.743 1.00 1.00 C ATOM 53 CE2 PHE A 4 -2.456 5.080 -5.462 1.00 1.00 C ATOM 54 CZ PHE A 4 -2.190 3.882 -4.876 1.00 1.00 C ATOM 0 H PHE A 4 -7.181 7.491 -4.844 1.00 1.00 H new ATOM 0 HA PHE A 4 -6.702 5.027 -3.294 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -4.968 7.530 -3.538 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -4.953 6.580 -2.065 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -4.335 4.100 -2.271 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -3.632 6.903 -5.355 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -2.637 2.566 -3.278 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -1.934 5.369 -6.362 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.456 3.220 -5.311 1.00 1.00 H new ATOM 64 N ARG A 5 -8.557 6.111 -2.038 1.00 1.00 N ATOM 65 CA ARG A 5 -9.505 6.642 -1.073 1.00 1.00 C ATOM 66 C ARG A 5 -8.849 6.765 0.303 1.00 1.00 C ATOM 67 O ARG A 5 -9.301 7.542 1.143 1.00 1.00 O ATOM 68 CB ARG A 5 -10.740 5.745 -0.964 1.00 1.00 C ATOM 69 CG ARG A 5 -11.351 5.482 -2.341 1.00 1.00 C ATOM 70 CD ARG A 5 -11.621 6.794 -3.080 1.00 1.00 C ATOM 71 NE ARG A 5 -12.497 7.664 -2.264 1.00 1.00 N ATOM 72 CZ ARG A 5 -12.342 8.990 -2.147 1.00 1.00 C ATOM 73 NH1 ARG A 5 -11.274 9.590 -2.691 1.00 1.00 N ATOM 74 NH2 ARG A 5 -13.254 9.716 -1.486 1.00 1.00 N ATOM 0 H ARG A 5 -8.798 5.193 -2.413 1.00 1.00 H new ATOM 0 HA ARG A 5 -9.815 7.628 -1.420 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -10.466 4.799 -0.497 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -11.480 6.217 -0.318 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -10.676 4.861 -2.930 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -12.281 4.925 -2.230 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -10.680 7.304 -3.288 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -12.092 6.589 -4.041 1.00 1.00 H new ATOM 0 HE ARG A 5 -13.268 7.227 -1.759 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -10.580 9.037 -3.194 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -11.156 10.599 -2.602 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -14.067 9.259 -1.072 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -13.136 10.725 -1.397 1.00 1.00 H new ATOM 88 N HIS A 6 -7.793 5.987 0.492 1.00 1.00 N ATOM 89 CA HIS A 6 -7.070 5.999 1.752 1.00 1.00 C ATOM 90 C HIS A 6 -5.609 6.379 1.502 1.00 1.00 C ATOM 91 O HIS A 6 -4.699 5.649 1.892 1.00 1.00 O ATOM 92 CB HIS A 6 -7.219 4.661 2.477 1.00 1.00 C ATOM 93 CG HIS A 6 -8.627 4.115 2.477 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.908 2.765 2.355 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.829 4.751 2.585 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.223 2.607 2.389 1.00 1.00 C ATOM 97 NE2 HIS A 6 -10.792 3.839 2.531 1.00 1.00 N ATOM 0 H HIS A 6 -7.421 5.344 -0.207 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.497 6.753 2.413 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.557 3.931 2.010 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.886 4.779 3.508 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -9.973 5.816 2.696 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -10.752 1.668 2.317 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -11.793 4.028 2.587 1.00 1.00 H new ATOM 105 N ASP A 7 -5.430 7.520 0.852 1.00 1.00 N ATOM 106 CA ASP A 7 -4.095 8.000 0.538 1.00 1.00 C ATOM 107 C ASP A 7 -3.325 8.240 1.838 1.00 1.00 C ATOM 108 O ASP A 7 -2.189 7.791 1.982 1.00 1.00 O ATOM 109 CB ASP A 7 -4.153 9.323 -0.229 1.00 1.00 C ATOM 110 CG ASP A 7 -4.941 10.437 0.462 1.00 1.00 C ATOM 111 OD1 ASP A 7 -6.183 10.426 0.320 1.00 1.00 O ATOM 112 OD2 ASP A 7 -4.284 11.275 1.117 1.00 1.00 O ATOM 0 H ASP A 7 -6.187 8.126 0.534 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.601 7.247 -0.077 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -3.134 9.671 -0.400 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.596 9.139 -1.208 1.00 1.00 H new ATOM 117 N SER A 8 -3.974 8.948 2.751 1.00 1.00 N ATOM 118 CA SER A 8 -3.359 9.265 4.028 1.00 1.00 C ATOM 119 C SER A 8 -3.581 8.117 5.015 1.00 1.00 C ATOM 120 O SER A 8 -3.747 8.346 6.212 1.00 1.00 O ATOM 121 CB SER A 8 -3.915 10.571 4.599 1.00 1.00 C ATOM 122 OG SER A 8 -3.625 11.686 3.761 1.00 1.00 O ATOM 0 H SER A 8 -4.920 9.311 2.631 1.00 1.00 H new ATOM 0 HA SER A 8 -2.289 9.397 3.868 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.994 10.482 4.723 1.00 1.00 H new ATOM 0 HB3 SER A 8 -3.493 10.742 5.589 1.00 1.00 H new ATOM 0 HG SER A 8 -3.850 11.465 2.833 1.00 1.00 H new ATOM 128 N GLY A 9 -3.577 6.906 4.476 1.00 1.00 N ATOM 129 CA GLY A 9 -3.788 5.723 5.292 1.00 1.00 C ATOM 130 C GLY A 9 -3.709 4.451 4.445 1.00 1.00 C ATOM 131 O GLY A 9 -4.677 3.697 4.360 1.00 1.00 O ATOM 0 H GLY A 9 -3.431 6.719 3.484 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -3.039 5.684 6.083 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -4.762 5.781 5.778 1.00 1.00 H new ATOM 135 N TYR A 10 -2.547 4.253 3.840 1.00 1.00 N ATOM 136 CA TYR A 10 -2.346 3.114 2.961 1.00 1.00 C ATOM 137 C TYR A 10 -2.279 1.810 3.759 1.00 1.00 C ATOM 138 O TYR A 10 -1.621 1.746 4.797 1.00 1.00 O ATOM 139 CB TYR A 10 -1.000 3.345 2.272 1.00 1.00 C ATOM 140 CG TYR A 10 -0.843 2.598 0.946 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.821 1.218 0.930 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.723 3.303 -0.234 1.00 1.00 C ATOM 143 CE1 TYR A 10 -0.673 0.514 -0.318 1.00 1.00 C ATOM 144 CE2 TYR A 10 -0.575 2.600 -1.482 1.00 1.00 C ATOM 145 CZ TYR A 10 -0.557 1.240 -1.462 1.00 1.00 C ATOM 146 OH TYR A 10 -0.418 0.576 -2.641 1.00 1.00 O ATOM 0 H TYR A 10 -1.735 4.862 3.941 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.169 3.027 2.252 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.874 4.413 2.093 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.201 3.038 2.947 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.915 0.666 1.853 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.740 4.383 -0.222 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.655 -0.566 -0.345 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -0.480 3.140 -2.412 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.347 1.222 -3.374 1.00 1.00 H new ATOM 156 N GLU A 11 -2.970 0.803 3.246 1.00 1.00 N ATOM 157 CA GLU A 11 -3.023 -0.486 3.914 1.00 1.00 C ATOM 158 C GLU A 11 -2.742 -1.612 2.917 1.00 1.00 C ATOM 159 O GLU A 11 -2.305 -1.359 1.796 1.00 1.00 O ATOM 160 CB GLU A 11 -4.372 -0.691 4.606 1.00 1.00 C ATOM 161 CG GLU A 11 -5.092 0.644 4.809 1.00 1.00 C ATOM 162 CD GLU A 11 -6.048 0.933 3.650 1.00 1.00 C ATOM 163 OE1 GLU A 11 -5.534 1.188 2.540 1.00 1.00 O ATOM 164 OE2 GLU A 11 -7.272 0.892 3.901 1.00 1.00 O ATOM 0 H GLU A 11 -3.498 0.854 2.375 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.251 -0.506 4.683 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.994 -1.357 4.008 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.220 -1.177 5.570 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -5.647 0.623 5.747 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.360 1.447 4.890 1.00 1.00 H new ATOM 171 N VAL A 12 -3.004 -2.833 3.363 1.00 1.00 N ATOM 172 CA VAL A 12 -2.585 -4.007 2.617 1.00 1.00 C ATOM 173 C VAL A 12 -3.498 -4.186 1.402 1.00 1.00 C ATOM 174 O VAL A 12 -3.025 -4.473 0.303 1.00 1.00 O ATOM 175 CB VAL A 12 -2.566 -5.231 3.535 1.00 1.00 C ATOM 176 CG1 VAL A 12 -3.966 -5.538 4.069 1.00 1.00 C ATOM 177 CG2 VAL A 12 -1.974 -6.445 2.817 1.00 1.00 C ATOM 0 H VAL A 12 -3.501 -3.034 4.231 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.568 -3.880 2.245 1.00 1.00 H new ATOM 0 HB VAL A 12 -1.926 -5.001 4.387 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.924 -6.412 4.719 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -4.335 -4.683 4.635 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -4.638 -5.738 3.234 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -1.972 -7.301 3.491 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.575 -6.677 1.938 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -0.952 -6.223 2.509 1.00 1.00 H new ATOM 187 N HIS A 13 -4.789 -4.010 1.640 1.00 1.00 N ATOM 188 CA HIS A 13 -5.781 -4.247 0.605 1.00 1.00 C ATOM 189 C HIS A 13 -5.603 -3.226 -0.520 1.00 1.00 C ATOM 190 O HIS A 13 -6.049 -3.451 -1.644 1.00 1.00 O ATOM 191 CB HIS A 13 -7.193 -4.241 1.194 1.00 1.00 C ATOM 192 CG HIS A 13 -7.663 -2.879 1.648 1.00 1.00 C ATOM 193 ND1 HIS A 13 -8.302 -2.672 2.858 1.00 1.00 N ATOM 194 CD2 HIS A 13 -7.580 -1.660 1.042 1.00 1.00 C ATOM 195 CE1 HIS A 13 -8.586 -1.382 2.965 1.00 1.00 C ATOM 196 NE2 HIS A 13 -8.138 -0.757 1.838 1.00 1.00 N ATOM 0 H HIS A 13 -5.172 -3.706 2.535 1.00 1.00 H new ATOM 0 HA HIS A 13 -5.634 -5.238 0.175 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -7.889 -4.624 0.447 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -7.225 -4.926 2.041 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -8.518 -3.390 3.550 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -7.135 -1.463 0.078 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -9.084 -0.909 3.798 1.00 1.00 H new ATOM 204 N HIS A 14 -4.950 -2.125 -0.178 1.00 1.00 N ATOM 205 CA HIS A 14 -4.821 -1.013 -1.106 1.00 1.00 C ATOM 206 C HIS A 14 -3.577 -1.212 -1.974 1.00 1.00 C ATOM 207 O HIS A 14 -3.344 -0.452 -2.913 1.00 1.00 O ATOM 208 CB HIS A 14 -4.815 0.321 -0.357 1.00 1.00 C ATOM 209 CG HIS A 14 -5.747 1.356 -0.939 1.00 1.00 C ATOM 210 ND1 HIS A 14 -6.753 1.958 -0.203 1.00 1.00 N ATOM 211 CD2 HIS A 14 -5.815 1.890 -2.193 1.00 1.00 C ATOM 212 CE1 HIS A 14 -7.392 2.813 -0.988 1.00 1.00 C ATOM 213 NE2 HIS A 14 -6.809 2.769 -2.221 1.00 1.00 N ATOM 0 H HIS A 14 -4.505 -1.979 0.728 1.00 1.00 H new ATOM 0 HA HIS A 14 -5.685 -0.986 -1.770 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -5.090 0.143 0.683 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -3.801 0.720 -0.355 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -5.170 1.640 -3.022 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -8.227 3.435 -0.702 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -7.091 3.321 -3.031 1.00 1.00 H new ATOM 221 N GLN A 15 -2.811 -2.237 -1.630 1.00 1.00 N ATOM 222 CA GLN A 15 -1.628 -2.579 -2.402 1.00 1.00 C ATOM 223 C GLN A 15 -2.022 -3.350 -3.663 1.00 1.00 C ATOM 224 O GLN A 15 -1.276 -3.370 -4.641 1.00 1.00 O ATOM 225 CB GLN A 15 -0.636 -3.380 -1.557 1.00 1.00 C ATOM 226 CG GLN A 15 0.665 -3.625 -2.324 1.00 1.00 C ATOM 227 CD GLN A 15 0.684 -5.026 -2.939 1.00 1.00 C ATOM 228 OE1 GLN A 15 0.287 -6.005 -2.330 1.00 1.00 O ATOM 229 NE2 GLN A 15 1.165 -5.065 -4.179 1.00 1.00 N ATOM 0 H GLN A 15 -2.986 -2.842 -0.827 1.00 1.00 H new ATOM 0 HA GLN A 15 -1.135 -1.655 -2.704 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -0.422 -2.842 -0.633 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -1.081 -4.334 -1.274 1.00 1.00 H new ATOM 0 HG2 GLN A 15 0.774 -2.878 -3.110 1.00 1.00 H new ATOM 0 HG3 GLN A 15 1.515 -3.507 -1.652 1.00 1.00 H new ATOM 0 HE21 GLN A 15 1.481 -4.207 -4.631 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.218 -5.953 -4.678 1.00 1.00 H new ATOM 238 N LYS A 16 -3.193 -3.966 -3.600 1.00 1.00 N ATOM 239 CA LYS A 16 -3.685 -4.755 -4.717 1.00 1.00 C ATOM 240 C LYS A 16 -4.857 -4.025 -5.375 1.00 1.00 C ATOM 241 O LYS A 16 -4.950 -3.969 -6.600 1.00 1.00 O ATOM 242 CB LYS A 16 -4.023 -6.176 -4.261 1.00 1.00 C ATOM 243 CG LYS A 16 -2.755 -6.955 -3.908 1.00 1.00 C ATOM 244 CD LYS A 16 -3.034 -7.995 -2.821 1.00 1.00 C ATOM 245 CE LYS A 16 -3.220 -7.326 -1.458 1.00 1.00 C ATOM 246 NZ LYS A 16 -1.913 -6.910 -0.902 1.00 1.00 N ATOM 0 H LYS A 16 -3.816 -3.935 -2.793 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.911 -4.864 -5.477 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.683 -6.136 -3.394 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.565 -6.696 -5.051 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -2.368 -7.450 -4.799 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -1.983 -6.265 -3.566 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -3.929 -8.563 -3.077 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -2.209 -8.706 -2.772 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -3.872 -6.458 -1.558 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -3.711 -8.016 -0.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -2.037 -6.050 -0.331 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -1.532 -7.671 -0.304 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -1.251 -6.716 -1.680 1.00 1.00 H new HETATM 260 N NH2 A 17 -5.724 -3.483 -4.531 1.00 1.00 N TER 263 NH2 A 17 HETATM 264 ZN ZN A 18 -7.511 1.289 1.842 1.00 1.00 ZN