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 H52 : 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+ -171:sc= 0 (180deg=-0.0689) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.880 13.525 -9.943 1.00 0.00 C HETATM 2 O ACE A 1 4.938 14.165 -10.407 1.00 0.00 O HETATM 3 CH3 ACE A 1 7.163 14.235 -9.526 1.00 0.00 C HETATM 0 H1 ACE A 1 7.344 14.066 -8.465 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.000 13.843 -10.104 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.064 15.305 -9.711 1.00 0.00 H new ATOM 7 N ARG A 2 5.850 12.198 -9.772 1.00 0.00 N ATOM 8 CA ARG A 2 4.697 11.372 -10.095 1.00 0.00 C ATOM 9 C ARG A 2 3.568 11.656 -9.103 1.00 0.00 C ATOM 10 O ARG A 2 3.630 11.223 -7.953 1.00 0.00 O ATOM 11 CB ARG A 2 5.105 9.891 -10.080 1.00 0.00 C ATOM 12 CG ARG A 2 3.911 8.982 -10.396 1.00 0.00 C ATOM 13 CD ARG A 2 4.357 7.526 -10.530 1.00 0.00 C ATOM 14 NE ARG A 2 3.202 6.653 -10.766 1.00 0.00 N ATOM 15 CZ ARG A 2 3.262 5.412 -11.275 1.00 0.00 C ATOM 16 NH1 ARG A 2 4.439 4.839 -11.562 1.00 0.00 N ATOM 17 NH2 ARG A 2 2.126 4.737 -11.490 1.00 0.00 N ATOM 0 H ARG A 2 6.639 11.668 -9.401 1.00 0.00 H new ATOM 0 HA ARG A 2 4.334 11.611 -11.094 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.897 9.722 -10.810 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.512 9.633 -9.102 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.165 9.067 -9.606 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.435 9.308 -11.321 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.066 7.431 -11.353 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.877 7.214 -9.624 1.00 0.00 H new ATOM 0 HE ARG A 2 2.281 7.018 -10.524 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.308 5.347 -11.394 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.466 3.895 -11.948 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.228 5.166 -11.268 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.159 3.794 -11.876 1.00 0.00 H new ATOM 31 N ALA A 3 2.525 12.360 -9.558 1.00 0.00 N ATOM 32 CA ALA A 3 1.356 12.691 -8.754 1.00 0.00 C ATOM 33 C ALA A 3 0.361 11.524 -8.738 1.00 0.00 C ATOM 34 O ALA A 3 -0.809 11.692 -9.078 1.00 0.00 O ATOM 35 CB ALA A 3 0.726 13.981 -9.293 1.00 0.00 C ATOM 0 H ALA A 3 2.474 12.719 -10.511 1.00 0.00 H new ATOM 0 HA ALA A 3 1.654 12.861 -7.719 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.150 14.235 -8.696 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.452 14.792 -9.236 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.427 13.834 -10.331 1.00 0.00 H new ATOM 41 N GLY A 4 0.833 10.342 -8.325 1.00 0.00 N ATOM 42 CA GLY A 4 0.017 9.147 -8.178 1.00 0.00 C ATOM 43 C GLY A 4 0.877 7.882 -8.199 1.00 0.00 C ATOM 44 O GLY A 4 0.782 7.107 -9.152 1.00 0.00 O ATOM 0 H GLY A 4 1.812 10.194 -8.081 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.539 9.196 -7.242 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.717 9.104 -8.983 1.00 0.00 H new ATOM 48 N PRO A 5 1.700 7.639 -7.162 1.00 0.00 N ATOM 49 CA PRO A 5 2.533 6.449 -7.050 1.00 0.00 C ATOM 50 C PRO A 5 1.698 5.281 -6.507 1.00 0.00 C ATOM 51 O PRO A 5 2.029 4.705 -5.471 1.00 0.00 O ATOM 52 CB PRO A 5 3.652 6.871 -6.092 1.00 0.00 C ATOM 53 CG PRO A 5 2.912 7.784 -5.114 1.00 0.00 C ATOM 54 CD PRO A 5 1.924 8.517 -6.022 1.00 0.00 C ATOM 0 HA PRO A 5 2.939 6.100 -8.000 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.102 6.015 -5.589 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.455 7.395 -6.610 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.402 7.216 -4.336 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.590 8.474 -4.612 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.990 8.722 -5.498 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.327 9.478 -6.343 1.00 0.00 H new ATOM 62 N LEU A 6 0.609 4.944 -7.209 1.00 0.00 N ATOM 63 CA LEU A 6 -0.401 3.988 -6.770 1.00 0.00 C ATOM 64 C LEU A 6 -0.639 2.960 -7.874 1.00 0.00 C ATOM 65 O LEU A 6 -0.619 1.763 -7.606 1.00 0.00 O ATOM 66 CB LEU A 6 -1.690 4.750 -6.417 1.00 0.00 C ATOM 67 CG LEU A 6 -2.612 4.032 -5.414 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.879 4.873 -5.223 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.029 2.619 -5.840 1.00 0.00 C ATOM 0 H LEU A 6 0.405 5.344 -8.125 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.064 3.454 -5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.419 5.723 -6.007 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.249 4.935 -7.334 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.039 3.925 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.542 4.376 -4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.608 5.856 -4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.389 4.985 -6.180 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.677 2.186 -5.078 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.566 2.668 -6.787 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.141 1.998 -5.958 1.00 0.00 H new ATOM 81 N GLN A 7 -0.868 3.413 -9.113 1.00 0.00 N ATOM 82 CA GLN A 7 -1.221 2.543 -10.229 1.00 0.00 C ATOM 83 C GLN A 7 -0.216 1.398 -10.400 1.00 0.00 C ATOM 84 O GLN A 7 -0.620 0.263 -10.639 1.00 0.00 O ATOM 85 CB GLN A 7 -1.372 3.382 -11.507 1.00 0.00 C ATOM 86 CG GLN A 7 -1.867 2.566 -12.711 1.00 0.00 C ATOM 87 CD GLN A 7 -3.239 1.932 -12.479 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.087 2.517 -11.807 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.450 0.732 -13.032 1.00 0.00 N ATOM 0 H GLN A 7 -0.812 4.400 -9.365 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.179 2.069 -10.015 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.069 4.198 -11.318 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.411 3.834 -11.753 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.915 3.213 -13.587 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.143 1.782 -12.934 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.715 0.287 -13.581 1.00 0.00 H new ATOM 97 N TRP A 8 1.083 1.683 -10.242 1.00 0.00 N ATOM 98 CA TRP A 8 2.128 0.672 -10.313 1.00 0.00 C ATOM 99 C TRP A 8 1.971 -0.385 -9.213 1.00 0.00 C ATOM 100 O TRP A 8 2.109 -1.574 -9.491 1.00 0.00 O ATOM 101 CB TRP A 8 3.512 1.329 -10.284 1.00 0.00 C ATOM 102 CG TRP A 8 3.947 1.943 -8.987 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.587 3.160 -8.526 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.819 1.377 -7.961 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.199 3.409 -7.317 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.978 2.342 -6.923 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.474 0.138 -7.789 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.760 2.100 -5.784 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.248 -0.122 -6.642 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.402 0.859 -5.647 1.00 0.00 C ATOM 0 H TRP A 8 1.432 2.624 -10.061 1.00 0.00 H new ATOM 0 HA TRP A 8 2.028 0.147 -11.263 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.249 0.578 -10.567 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.535 2.104 -11.050 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.917 3.839 -9.031 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.090 4.271 -6.783 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.380 -0.623 -8.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.867 2.858 -5.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.727 -1.083 -6.526 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.013 0.658 -4.779 1.00 0.00 H new ATOM 121 N LEU A 9 1.662 0.036 -7.978 1.00 0.00 N ATOM 122 CA LEU A 9 1.403 -0.873 -6.868 1.00 0.00 C ATOM 123 C LEU A 9 0.162 -1.718 -7.136 1.00 0.00 C ATOM 124 O LEU A 9 0.188 -2.922 -6.912 1.00 0.00 O ATOM 125 CB LEU A 9 1.238 -0.106 -5.548 1.00 0.00 C ATOM 126 CG LEU A 9 2.565 0.405 -4.977 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.296 1.367 -3.818 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.439 -0.750 -4.471 1.00 0.00 C ATOM 0 H LEU A 9 1.586 1.022 -7.727 1.00 0.00 H new ATOM 0 HA LEU A 9 2.266 -1.533 -6.778 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.569 0.740 -5.708 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.761 -0.756 -4.815 1.00 0.00 H new ATOM 0 HG LEU A 9 3.095 0.919 -5.779 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.243 1.727 -3.416 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.709 2.213 -4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.744 0.848 -3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.372 -0.352 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.910 -1.290 -3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.656 -1.430 -5.295 1.00 0.00 H new ATOM 140 N ALA A 10 -0.922 -1.101 -7.612 1.00 0.00 N ATOM 141 CA ALA A 10 -2.165 -1.794 -7.910 1.00 0.00 C ATOM 142 C ALA A 10 -1.947 -2.885 -8.966 1.00 0.00 C ATOM 143 O ALA A 10 -2.396 -4.015 -8.788 1.00 0.00 O ATOM 144 CB ALA A 10 -3.215 -0.768 -8.336 1.00 0.00 C ATOM 0 H ALA A 10 -0.956 -0.099 -7.801 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.528 -2.305 -7.018 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.151 -1.278 -8.562 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.376 -0.055 -7.527 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.867 -0.238 -9.223 1.00 0.00 H new ATOM 150 N GLU A 11 -1.224 -2.564 -10.045 1.00 0.00 N ATOM 151 CA GLU A 11 -0.836 -3.527 -11.070 1.00 0.00 C ATOM 152 C GLU A 11 0.039 -4.638 -10.480 1.00 0.00 C ATOM 153 O GLU A 11 -0.191 -5.812 -10.760 1.00 0.00 O ATOM 154 CB GLU A 11 -0.108 -2.802 -12.207 1.00 0.00 C ATOM 155 CG GLU A 11 -1.094 -1.945 -13.012 1.00 0.00 C ATOM 156 CD GLU A 11 -0.414 -1.037 -14.032 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.828 -1.117 -14.158 1.00 0.00 O ATOM 158 OE2 GLU A 11 -1.162 -0.267 -14.674 1.00 0.00 O ATOM 0 H GLU A 11 -0.891 -1.618 -10.229 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.735 -3.997 -11.468 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.682 -2.172 -11.798 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.371 -3.529 -12.863 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.795 -2.600 -13.530 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.678 -1.333 -12.324 1.00 0.00 H new ATOM 165 N LYS A 12 1.029 -4.269 -9.658 1.00 0.00 N ATOM 166 CA LYS A 12 1.919 -5.206 -8.982 1.00 0.00 C ATOM 167 C LYS A 12 1.131 -6.187 -8.106 1.00 0.00 C ATOM 168 O LYS A 12 1.439 -7.378 -8.090 1.00 0.00 O ATOM 169 CB LYS A 12 2.962 -4.418 -8.176 1.00 0.00 C ATOM 170 CG LYS A 12 3.978 -5.320 -7.469 1.00 0.00 C ATOM 171 CD LYS A 12 5.021 -4.451 -6.755 1.00 0.00 C ATOM 172 CE LYS A 12 6.042 -5.296 -5.987 1.00 0.00 C ATOM 173 NZ LYS A 12 5.424 -6.010 -4.856 1.00 0.00 N ATOM 0 H LYS A 12 1.233 -3.293 -9.444 1.00 0.00 H new ATOM 0 HA LYS A 12 2.441 -5.811 -9.724 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.491 -3.738 -8.844 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.452 -3.804 -7.434 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.471 -5.963 -6.750 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.466 -5.973 -8.192 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.540 -3.832 -7.487 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.518 -3.774 -6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.500 -6.017 -6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.841 -4.653 -5.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.167 -6.446 -4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.879 -5.339 -4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.789 -6.750 -5.218 1.00 0.00 H new ATOM 187 N TYR A 13 0.109 -5.699 -7.392 1.00 0.00 N ATOM 188 CA TYR A 13 -0.765 -6.523 -6.569 1.00 0.00 C ATOM 189 C TYR A 13 -1.564 -7.488 -7.448 1.00 0.00 C ATOM 190 O TYR A 13 -1.707 -8.657 -7.094 1.00 0.00 O ATOM 191 CB TYR A 13 -1.705 -5.646 -5.729 1.00 0.00 C ATOM 192 CG TYR A 13 -1.077 -4.605 -4.812 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.259 -4.701 -4.369 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.870 -3.524 -4.379 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.782 -3.742 -3.485 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.342 -2.558 -3.507 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.021 -2.677 -3.044 1.00 0.00 C ATOM 198 OH TYR A 13 0.480 -1.754 -2.174 1.00 0.00 O ATOM 0 H TYR A 13 -0.132 -4.708 -7.374 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.149 -7.107 -5.885 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.378 -5.128 -6.412 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.319 -6.306 -5.116 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.882 -5.514 -4.710 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.891 -3.438 -4.720 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.803 -3.824 -3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.951 -1.724 -3.192 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.208 -1.086 -1.974 1.00 0.00 H new ATOM 208 N GLN A 14 -2.049 -7.016 -8.606 1.00 0.00 N ATOM 209 CA GLN A 14 -2.715 -7.842 -9.608 1.00 0.00 C ATOM 210 C GLN A 14 -1.686 -8.651 -10.417 1.00 0.00 C ATOM 211 O GLN A 14 -1.668 -8.579 -11.645 1.00 0.00 O ATOM 212 CB GLN A 14 -3.545 -6.949 -10.541 1.00 0.00 C ATOM 213 CG GLN A 14 -4.704 -6.217 -9.853 1.00 0.00 C ATOM 214 CD GLN A 14 -5.438 -5.364 -10.885 1.00 0.00 C ATOM 215 OE1 GLN A 14 -6.554 -5.695 -11.281 1.00 0.00 O ATOM 216 NE2 GLN A 14 -4.778 -4.299 -11.357 1.00 0.00 N ATOM 0 H GLN A 14 -1.985 -6.033 -8.871 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.376 -8.546 -9.102 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.886 -6.211 -10.999 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.947 -7.562 -11.348 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.389 -6.936 -9.403 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.326 -5.589 -9.046 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.853 -4.069 -10.993 1.00 0.00 H new ATOM 224 N GLY A 15 -0.839 -9.431 -9.734 1.00 0.00 N ATOM 225 CA GLY A 15 0.160 -10.293 -10.351 1.00 0.00 C ATOM 226 C GLY A 15 1.098 -9.524 -11.284 1.00 0.00 C ATOM 227 O GLY A 15 1.255 -9.886 -12.447 1.00 0.00 O ATOM 0 H GLY A 15 -0.834 -9.477 -8.715 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.746 -10.781 -9.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.341 -11.081 -10.913 1.00 0.00 H new HETATM 231 N NH2 A 16 1.727 -8.463 -10.777 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.679 -0.031 -12.870 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.689 -0.717 -11.498 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.972 -1.509 -11.212 1.00 0.00 C HETATM 238 C4 LNK A 17 -6.316 -2.576 -12.260 1.00 0.00 C HETATM 239 C5 LNK A 17 -5.181 -3.567 -12.549 1.00 0.00 C HETATM 0 H51 LNK A 17 -5.508 -4.286 -13.300 1.00 0.00 H new HETATM 0 H42 LNK A 17 -7.190 -3.132 -11.922 1.00 0.00 H new HETATM 0 H41 LNK A 17 -6.594 -2.079 -13.189 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.875 -1.992 -10.240 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.805 -0.810 -11.138 1.00 0.00 H new HETATM 0 H23 LNK A 17 -4.311 -3.025 -12.920 1.00 0.00 H new HETATM 0 H22 LNK A 17 -3.835 -1.391 -11.433 1.00 0.00 H new HETATM 0 H21 LNK A 17 -4.559 0.039 -10.723 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.777 -0.783 -13.653 1.00 0.00 H new HETATM 0 H12 LNK A 17 -5.512 0.669 -12.933 1.00 0.00 H new