USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 hydrogens (15 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 7 GLNHE22 : A 7 GLN NE2 : A 17 LNK C1 :(H bumps) USER MOD NoAdj-H: A 14 GLNHE22 : A 14 GLN NE2 : A 17 LNK C5 :(H bumps) USER MOD NoAdj-H: A 17 LNK H23 : A 17 LNK C5 : A 14 GLN NE2 :(H bumps) USER MOD NoAdj-H: A 17 LNK H11 : A 17 LNK C1 : A 7 GLN NE2 :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0114) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.444 8.158 -6.098 1.00 0.00 C HETATM 2 O ACE A 1 -6.900 7.913 -7.214 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.143 7.633 -4.850 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.462 6.988 -4.296 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.442 8.471 -4.221 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.026 7.064 -5.140 1.00 0.00 H new ATOM 7 N ARG A 2 -5.335 8.880 -5.902 1.00 0.00 N ATOM 8 CA ARG A 2 -4.539 9.439 -6.985 1.00 0.00 C ATOM 9 C ARG A 2 -3.769 8.308 -7.671 1.00 0.00 C ATOM 10 O ARG A 2 -2.725 7.882 -7.181 1.00 0.00 O ATOM 11 CB ARG A 2 -3.610 10.527 -6.425 1.00 0.00 C ATOM 12 CG ARG A 2 -2.663 11.172 -7.452 1.00 0.00 C ATOM 13 CD ARG A 2 -3.364 12.038 -8.511 1.00 0.00 C ATOM 14 NE ARG A 2 -4.090 11.249 -9.516 1.00 0.00 N ATOM 15 CZ ARG A 2 -3.530 10.532 -10.504 1.00 0.00 C ATOM 16 NH1 ARG A 2 -2.201 10.491 -10.664 1.00 0.00 N ATOM 17 NH2 ARG A 2 -4.314 9.838 -11.339 1.00 0.00 N ATOM 0 H ARG A 2 -4.966 9.091 -4.975 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.176 9.910 -7.734 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.222 11.310 -5.977 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.011 10.094 -5.624 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.937 11.787 -6.921 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.105 10.384 -7.957 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.062 12.713 -8.015 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.622 12.659 -9.013 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.108 11.246 -9.458 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.595 11.010 -10.029 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.795 9.940 -11.421 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.327 9.857 -11.222 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.898 9.290 -12.092 1.00 0.00 H new ATOM 31 N ALA A 3 -4.299 7.823 -8.800 1.00 0.00 N ATOM 32 CA ALA A 3 -3.734 6.729 -9.577 1.00 0.00 C ATOM 33 C ALA A 3 -2.506 7.199 -10.364 1.00 0.00 C ATOM 34 O ALA A 3 -2.559 7.350 -11.583 1.00 0.00 O ATOM 35 CB ALA A 3 -4.819 6.153 -10.494 1.00 0.00 C ATOM 0 H ALA A 3 -5.158 8.196 -9.204 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.393 5.939 -8.908 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.403 5.333 -11.079 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.648 5.784 -9.890 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.179 6.932 -11.166 1.00 0.00 H new ATOM 41 N GLY A 4 -1.396 7.418 -9.649 1.00 0.00 N ATOM 42 CA GLY A 4 -0.101 7.773 -10.207 1.00 0.00 C ATOM 43 C GLY A 4 0.970 6.991 -9.454 1.00 0.00 C ATOM 44 O GLY A 4 1.358 5.919 -9.917 1.00 0.00 O ATOM 0 H GLY A 4 -1.382 7.349 -8.631 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.067 7.537 -11.271 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.073 8.845 -10.113 1.00 0.00 H new ATOM 48 N PRO A 5 1.406 7.462 -8.272 1.00 0.00 N ATOM 49 CA PRO A 5 2.313 6.740 -7.386 1.00 0.00 C ATOM 50 C PRO A 5 1.528 5.693 -6.579 1.00 0.00 C ATOM 51 O PRO A 5 1.648 5.611 -5.359 1.00 0.00 O ATOM 52 CB PRO A 5 2.912 7.836 -6.499 1.00 0.00 C ATOM 53 CG PRO A 5 1.733 8.794 -6.325 1.00 0.00 C ATOM 54 CD PRO A 5 1.056 8.751 -7.696 1.00 0.00 C ATOM 0 HA PRO A 5 3.092 6.184 -7.908 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.260 7.442 -5.544 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.765 8.322 -6.973 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.061 8.468 -5.532 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.064 9.800 -6.069 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.025 8.856 -7.602 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.402 9.569 -8.328 1.00 0.00 H new ATOM 62 N LEU A 6 0.694 4.914 -7.276 1.00 0.00 N ATOM 63 CA LEU A 6 -0.288 4.001 -6.712 1.00 0.00 C ATOM 64 C LEU A 6 -0.669 2.983 -7.785 1.00 0.00 C ATOM 65 O LEU A 6 -0.725 1.788 -7.509 1.00 0.00 O ATOM 66 CB LEU A 6 -1.495 4.816 -6.216 1.00 0.00 C ATOM 67 CG LEU A 6 -2.619 4.045 -5.499 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.586 3.335 -6.456 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.085 3.069 -4.445 1.00 0.00 C ATOM 0 H LEU A 6 0.691 4.908 -8.296 1.00 0.00 H new ATOM 0 HA LEU A 6 0.111 3.455 -5.857 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.127 5.585 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.931 5.329 -7.073 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.194 4.814 -4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.350 2.813 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.060 4.070 -7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.035 2.616 -7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.920 2.553 -3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.431 2.339 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.524 3.620 -3.690 1.00 0.00 H new ATOM 81 N GLN A 7 -0.913 3.459 -9.013 1.00 0.00 N ATOM 82 CA GLN A 7 -1.241 2.640 -10.172 1.00 0.00 C ATOM 83 C GLN A 7 -0.251 1.482 -10.341 1.00 0.00 C ATOM 84 O GLN A 7 -0.666 0.344 -10.547 1.00 0.00 O ATOM 85 CB GLN A 7 -1.281 3.546 -11.413 1.00 0.00 C ATOM 86 CG GLN A 7 -1.664 2.802 -12.699 1.00 0.00 C ATOM 87 CD GLN A 7 -3.031 2.126 -12.608 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.956 2.671 -12.008 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.149 0.934 -13.202 1.00 0.00 N ATOM 0 H GLN A 7 -0.885 4.456 -9.227 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.220 2.181 -10.031 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.995 4.352 -11.242 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.303 4.009 -11.547 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.666 3.504 -13.533 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.906 2.050 -12.918 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.351 0.525 -13.687 1.00 0.00 H new ATOM 97 N TRP A 8 1.052 1.767 -10.234 1.00 0.00 N ATOM 98 CA TRP A 8 2.105 0.764 -10.328 1.00 0.00 C ATOM 99 C TRP A 8 1.958 -0.320 -9.253 1.00 0.00 C ATOM 100 O TRP A 8 2.112 -1.502 -9.554 1.00 0.00 O ATOM 101 CB TRP A 8 3.483 1.438 -10.278 1.00 0.00 C ATOM 102 CG TRP A 8 3.876 2.072 -8.977 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.417 3.252 -8.505 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.813 1.584 -7.970 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.987 3.528 -7.280 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.867 2.534 -6.907 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.622 0.433 -7.842 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.679 2.353 -5.777 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.446 0.246 -6.716 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.472 1.199 -5.683 1.00 0.00 C ATOM 0 H TRP A 8 1.403 2.712 -10.078 1.00 0.00 H new ATOM 0 HA TRP A 8 2.009 0.258 -11.289 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.236 0.693 -10.534 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.516 2.204 -11.053 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.707 3.887 -9.013 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.784 4.358 -6.723 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.608 -0.315 -8.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.693 3.092 -4.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.063 -0.637 -6.645 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.101 1.043 -4.819 1.00 0.00 H new ATOM 121 N LEU A 9 1.639 0.071 -8.012 1.00 0.00 N ATOM 122 CA LEU A 9 1.398 -0.860 -6.916 1.00 0.00 C ATOM 123 C LEU A 9 0.142 -1.695 -7.166 1.00 0.00 C ATOM 124 O LEU A 9 0.154 -2.893 -6.908 1.00 0.00 O ATOM 125 CB LEU A 9 1.299 -0.110 -5.581 1.00 0.00 C ATOM 126 CG LEU A 9 2.680 0.267 -5.031 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.552 1.441 -4.055 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.339 -0.922 -4.319 1.00 0.00 C ATOM 0 H LEU A 9 1.542 1.051 -7.745 1.00 0.00 H new ATOM 0 HA LEU A 9 2.246 -1.543 -6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.703 0.793 -5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.776 -0.731 -4.854 1.00 0.00 H new ATOM 0 HG LEU A 9 3.309 0.556 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.537 1.702 -3.669 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.126 2.300 -4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.902 1.157 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.316 -0.623 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.710 -1.242 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.459 -1.746 -5.022 1.00 0.00 H new ATOM 140 N ALA A 10 -0.933 -1.084 -7.676 1.00 0.00 N ATOM 141 CA ALA A 10 -2.159 -1.797 -8.009 1.00 0.00 C ATOM 142 C ALA A 10 -1.882 -2.896 -9.041 1.00 0.00 C ATOM 143 O ALA A 10 -2.275 -4.043 -8.839 1.00 0.00 O ATOM 144 CB ALA A 10 -3.218 -0.807 -8.497 1.00 0.00 C ATOM 0 H ALA A 10 -0.972 -0.083 -7.867 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.545 -2.288 -7.116 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.133 -1.345 -8.745 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.426 -0.080 -7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.851 -0.289 -9.383 1.00 0.00 H new ATOM 150 N GLU A 11 -1.166 -2.554 -10.120 1.00 0.00 N ATOM 151 CA GLU A 11 -0.719 -3.507 -11.128 1.00 0.00 C ATOM 152 C GLU A 11 0.148 -4.604 -10.503 1.00 0.00 C ATOM 153 O GLU A 11 -0.025 -5.778 -10.824 1.00 0.00 O ATOM 154 CB GLU A 11 0.053 -2.777 -12.234 1.00 0.00 C ATOM 155 CG GLU A 11 -0.876 -1.882 -13.064 1.00 0.00 C ATOM 156 CD GLU A 11 -0.126 -1.018 -14.074 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.074 -1.287 -14.301 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.776 -0.093 -14.608 1.00 0.00 O ATOM 0 H GLU A 11 -0.881 -1.594 -10.314 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.597 -3.983 -11.564 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.844 -2.172 -11.790 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.537 -3.506 -12.885 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.596 -2.506 -13.592 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.444 -1.237 -12.394 1.00 0.00 H new ATOM 165 N LYS A 12 1.070 -4.228 -9.608 1.00 0.00 N ATOM 166 CA LYS A 12 1.935 -5.167 -8.907 1.00 0.00 C ATOM 167 C LYS A 12 1.106 -6.187 -8.117 1.00 0.00 C ATOM 168 O LYS A 12 1.398 -7.380 -8.165 1.00 0.00 O ATOM 169 CB LYS A 12 2.908 -4.402 -7.999 1.00 0.00 C ATOM 170 CG LYS A 12 4.051 -5.293 -7.497 1.00 0.00 C ATOM 171 CD LYS A 12 4.900 -4.592 -6.426 1.00 0.00 C ATOM 172 CE LYS A 12 5.493 -3.249 -6.870 1.00 0.00 C ATOM 173 NZ LYS A 12 6.312 -3.375 -8.087 1.00 0.00 N ATOM 0 H LYS A 12 1.233 -3.254 -9.353 1.00 0.00 H new ATOM 0 HA LYS A 12 2.520 -5.725 -9.638 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.323 -3.555 -8.545 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.364 -3.996 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.639 -6.215 -7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.687 -5.574 -8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.285 -4.430 -5.541 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.713 -5.256 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.685 -2.539 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.103 -2.840 -6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.746 -2.457 -8.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.059 -4.082 -7.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.711 -3.675 -8.881 1.00 0.00 H new ATOM 187 N TYR A 13 0.069 -5.723 -7.407 1.00 0.00 N ATOM 188 CA TYR A 13 -0.810 -6.572 -6.614 1.00 0.00 C ATOM 189 C TYR A 13 -1.561 -7.562 -7.508 1.00 0.00 C ATOM 190 O TYR A 13 -1.615 -8.748 -7.187 1.00 0.00 O ATOM 191 CB TYR A 13 -1.796 -5.726 -5.795 1.00 0.00 C ATOM 192 CG TYR A 13 -1.218 -4.651 -4.886 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.095 -4.730 -4.375 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.034 -3.561 -4.526 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.580 -3.729 -3.516 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.546 -2.559 -3.670 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.244 -2.650 -3.153 1.00 0.00 C ATOM 198 OH TYR A 13 0.217 -1.689 -2.302 1.00 0.00 O ATOM 0 H TYR A 13 -0.180 -4.735 -7.371 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.192 -7.141 -5.919 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.483 -5.244 -6.491 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.389 -6.403 -5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.729 -5.562 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.041 -3.495 -4.910 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.588 -3.789 -3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.173 -1.719 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.481 -1.016 -2.159 1.00 0.00 H new ATOM 208 N GLN A 14 -2.119 -7.086 -8.632 1.00 0.00 N ATOM 209 CA GLN A 14 -2.769 -7.944 -9.619 1.00 0.00 C ATOM 210 C GLN A 14 -1.805 -9.023 -10.119 1.00 0.00 C ATOM 211 O GLN A 14 -2.182 -10.190 -10.208 1.00 0.00 O ATOM 212 CB GLN A 14 -3.284 -7.119 -10.805 1.00 0.00 C ATOM 213 CG GLN A 14 -4.472 -6.218 -10.443 1.00 0.00 C ATOM 214 CD GLN A 14 -4.962 -5.423 -11.653 1.00 0.00 C ATOM 215 OE1 GLN A 14 -4.430 -5.568 -12.753 1.00 0.00 O ATOM 216 NE2 GLN A 14 -5.984 -4.582 -11.450 1.00 0.00 N ATOM 0 H GLN A 14 -2.129 -6.096 -8.876 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.617 -8.426 -9.133 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.472 -6.502 -11.190 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.580 -7.794 -11.608 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.287 -6.828 -10.053 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.180 -5.531 -9.649 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.395 -4.494 -10.521 1.00 0.00 H new ATOM 224 N GLY A 15 -0.565 -8.630 -10.440 1.00 0.00 N ATOM 225 CA GLY A 15 0.479 -9.531 -10.900 1.00 0.00 C ATOM 226 C GLY A 15 0.774 -10.623 -9.870 1.00 0.00 C ATOM 227 O GLY A 15 0.773 -11.807 -10.200 1.00 0.00 O ATOM 0 H GLY A 15 -0.262 -7.658 -10.383 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.176 -9.990 -11.841 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.388 -8.964 -11.100 1.00 0.00 H new HETATM 231 N NH2 A 16 1.027 -10.231 -8.620 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.359 0.128 -13.180 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.481 -0.592 -11.831 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.692 -1.526 -11.745 1.00 0.00 C HETATM 238 C4 LNK A 17 -5.675 -2.586 -12.854 1.00 0.00 C HETATM 239 C5 LNK A 17 -6.577 -3.777 -12.509 1.00 0.00 C HETATM 0 H52 LNK A 17 -7.603 -3.431 -12.379 1.00 0.00 H new HETATM 0 H51 LNK A 17 -6.540 -4.508 -13.317 1.00 0.00 H new HETATM 0 H42 LNK A 17 -6.005 -2.138 -13.791 1.00 0.00 H new HETATM 0 H41 LNK A 17 -4.654 -2.935 -13.009 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.703 -2.018 -10.772 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.608 -0.940 -11.816 1.00 0.00 H new HETATM 0 H22 LNK A 17 -3.574 -1.169 -11.653 1.00 0.00 H new HETATM 0 H21 LNK A 17 -4.548 0.151 -11.036 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.261 -0.608 -13.978 1.00 0.00 H new HETATM 0 H12 LNK A 17 -5.250 0.732 -13.352 1.00 0.00 H new