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 H51 : 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+ -119:sc= -0.0422 (180deg=-0.141) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.869 10.278 -9.254 1.00 0.00 C HETATM 2 O ACE A 1 8.557 9.925 -8.118 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.884 11.396 -9.457 1.00 0.00 C HETATM 0 H1 ACE A 1 10.736 11.016 -10.020 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.420 12.213 -10.009 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.223 11.760 -8.487 1.00 0.00 H new ATOM 7 N ARG A 2 8.359 9.730 -10.364 1.00 0.00 N ATOM 8 CA ARG A 2 7.373 8.656 -10.382 1.00 0.00 C ATOM 9 C ARG A 2 6.103 9.093 -9.644 1.00 0.00 C ATOM 10 O ARG A 2 5.735 8.525 -8.616 1.00 0.00 O ATOM 11 CB ARG A 2 7.999 7.362 -9.839 1.00 0.00 C ATOM 12 CG ARG A 2 7.154 6.130 -10.185 1.00 0.00 C ATOM 13 CD ARG A 2 7.894 4.857 -9.755 1.00 0.00 C ATOM 14 NE ARG A 2 7.204 3.641 -10.206 1.00 0.00 N ATOM 15 CZ ARG A 2 7.258 3.126 -11.446 1.00 0.00 C ATOM 16 NH1 ARG A 2 7.934 3.745 -12.424 1.00 0.00 N ATOM 17 NH2 ARG A 2 6.628 1.973 -11.709 1.00 0.00 N ATOM 0 H ARG A 2 8.632 10.034 -11.298 1.00 0.00 H new ATOM 0 HA ARG A 2 7.065 8.439 -11.405 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.001 7.243 -10.251 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.106 7.437 -8.757 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.188 6.187 -9.683 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.956 6.102 -11.256 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.906 4.871 -10.160 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.986 4.840 -8.669 1.00 0.00 H new ATOM 0 HE ARG A 2 6.635 3.145 -9.519 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.419 4.622 -12.233 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.964 3.339 -13.359 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.113 1.493 -10.971 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.664 1.575 -12.647 1.00 0.00 H new ATOM 31 N ALA A 3 5.450 10.133 -10.175 1.00 0.00 N ATOM 32 CA ALA A 3 4.286 10.748 -9.557 1.00 0.00 C ATOM 33 C ALA A 3 3.090 9.796 -9.554 1.00 0.00 C ATOM 34 O ALA A 3 2.950 8.959 -10.445 1.00 0.00 O ATOM 35 CB ALA A 3 3.948 12.053 -10.281 1.00 0.00 C ATOM 0 H ALA A 3 5.723 10.570 -11.055 1.00 0.00 H new ATOM 0 HA ALA A 3 4.522 10.972 -8.517 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.075 12.512 -9.816 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.795 12.736 -10.215 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.732 11.843 -11.329 1.00 0.00 H new ATOM 41 N GLY A 4 2.238 9.927 -8.531 1.00 0.00 N ATOM 42 CA GLY A 4 1.113 9.038 -8.292 1.00 0.00 C ATOM 43 C GLY A 4 1.571 7.591 -8.094 1.00 0.00 C ATOM 44 O GLY A 4 1.202 6.732 -8.895 1.00 0.00 O ATOM 0 H GLY A 4 2.319 10.670 -7.837 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.566 9.371 -7.410 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.422 9.090 -9.134 1.00 0.00 H new ATOM 48 N PRO A 5 2.363 7.300 -7.044 1.00 0.00 N ATOM 49 CA PRO A 5 2.879 5.969 -6.766 1.00 0.00 C ATOM 50 C PRO A 5 1.783 5.092 -6.149 1.00 0.00 C ATOM 51 O PRO A 5 1.814 4.771 -4.962 1.00 0.00 O ATOM 52 CB PRO A 5 4.067 6.194 -5.825 1.00 0.00 C ATOM 53 CG PRO A 5 3.627 7.422 -5.029 1.00 0.00 C ATOM 54 CD PRO A 5 2.895 8.255 -6.082 1.00 0.00 C ATOM 0 HA PRO A 5 3.198 5.437 -7.662 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.243 5.333 -5.180 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.991 6.375 -6.374 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.974 7.154 -4.198 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.477 7.958 -4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.095 8.841 -5.630 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.573 8.959 -6.564 1.00 0.00 H new ATOM 62 N LEU A 6 0.813 4.706 -6.982 1.00 0.00 N ATOM 63 CA LEU A 6 -0.322 3.863 -6.630 1.00 0.00 C ATOM 64 C LEU A 6 -0.725 3.026 -7.842 1.00 0.00 C ATOM 65 O LEU A 6 -1.029 1.845 -7.699 1.00 0.00 O ATOM 66 CB LEU A 6 -1.492 4.732 -6.145 1.00 0.00 C ATOM 67 CG LEU A 6 -2.755 3.917 -5.805 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.522 2.954 -4.634 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.901 4.870 -5.456 1.00 0.00 C ATOM 0 H LEU A 6 0.801 4.987 -7.962 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.044 3.191 -5.818 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.180 5.290 -5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.736 5.464 -6.915 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.008 3.321 -6.682 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.439 2.401 -4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.726 2.255 -4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.235 3.521 -3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.794 4.293 -5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.620 5.478 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.107 5.519 -6.307 1.00 0.00 H new ATOM 81 N GLN A 7 -0.724 3.639 -9.033 1.00 0.00 N ATOM 82 CA GLN A 7 -1.032 2.980 -10.293 1.00 0.00 C ATOM 83 C GLN A 7 -0.199 1.703 -10.451 1.00 0.00 C ATOM 84 O GLN A 7 -0.749 0.638 -10.728 1.00 0.00 O ATOM 85 CB GLN A 7 -0.798 3.983 -11.436 1.00 0.00 C ATOM 86 CG GLN A 7 -1.107 3.439 -12.837 1.00 0.00 C ATOM 87 CD GLN A 7 -2.547 2.947 -12.967 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.445 3.721 -13.292 1.00 0.00 O ATOM 89 NE2 GLN A 7 -2.752 1.654 -12.702 1.00 0.00 N ATOM 0 H GLN A 7 -0.503 4.629 -9.141 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.076 2.667 -10.316 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.413 4.865 -11.259 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.242 4.309 -11.408 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.925 4.220 -13.575 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.424 2.620 -13.064 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.968 1.057 -12.437 1.00 0.00 H new ATOM 97 N TRP A 8 1.119 1.804 -10.244 1.00 0.00 N ATOM 98 CA TRP A 8 2.032 0.679 -10.376 1.00 0.00 C ATOM 99 C TRP A 8 1.912 -0.325 -9.220 1.00 0.00 C ATOM 100 O TRP A 8 2.180 -1.507 -9.424 1.00 0.00 O ATOM 101 CB TRP A 8 3.466 1.180 -10.581 1.00 0.00 C ATOM 102 CG TRP A 8 4.155 1.801 -9.406 1.00 0.00 C ATOM 103 CD1 TRP A 8 4.018 3.081 -8.996 1.00 0.00 C ATOM 104 CD2 TRP A 8 5.139 1.201 -8.512 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.849 3.322 -7.921 1.00 0.00 N ATOM 106 CE2 TRP A 8 5.567 2.194 -7.582 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.709 -0.085 -8.385 1.00 0.00 C ATOM 108 CZ2 TRP A 8 6.517 1.929 -6.585 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.655 -0.364 -7.382 1.00 0.00 C ATOM 110 CH2 TRP A 8 7.062 0.639 -6.485 1.00 0.00 C ATOM 0 H TRP A 8 1.578 2.676 -9.979 1.00 0.00 H new ATOM 0 HA TRP A 8 1.744 0.119 -11.266 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.071 0.339 -10.920 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.455 1.911 -11.389 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.356 3.808 -9.443 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.923 4.218 -7.439 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.414 -0.867 -9.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.825 2.707 -5.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.072 -1.357 -7.300 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.792 0.418 -5.721 1.00 0.00 H new ATOM 121 N LEU A 9 1.488 0.113 -8.025 1.00 0.00 N ATOM 122 CA LEU A 9 1.213 -0.790 -6.908 1.00 0.00 C ATOM 123 C LEU A 9 0.005 -1.667 -7.239 1.00 0.00 C ATOM 124 O LEU A 9 0.052 -2.878 -7.051 1.00 0.00 O ATOM 125 CB LEU A 9 0.945 -0.017 -5.604 1.00 0.00 C ATOM 126 CG LEU A 9 2.175 0.511 -4.848 1.00 0.00 C ATOM 127 CD1 LEU A 9 3.089 -0.616 -4.349 1.00 0.00 C ATOM 128 CD2 LEU A 9 2.982 1.492 -5.694 1.00 0.00 C ATOM 0 H LEU A 9 1.328 1.097 -7.811 1.00 0.00 H new ATOM 0 HA LEU A 9 2.096 -1.411 -6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.300 0.830 -5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.386 -0.668 -4.932 1.00 0.00 H new ATOM 0 HG LEU A 9 1.783 1.037 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.941 -0.187 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.532 -1.263 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.444 -1.200 -5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.843 1.842 -5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.326 0.994 -6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.355 2.342 -5.963 1.00 0.00 H new ATOM 140 N ALA A 10 -1.076 -1.055 -7.734 1.00 0.00 N ATOM 141 CA ALA A 10 -2.287 -1.757 -8.128 1.00 0.00 C ATOM 142 C ALA A 10 -1.988 -2.813 -9.199 1.00 0.00 C ATOM 143 O ALA A 10 -2.493 -3.933 -9.111 1.00 0.00 O ATOM 144 CB ALA A 10 -3.335 -0.736 -8.578 1.00 0.00 C ATOM 0 H ALA A 10 -1.128 -0.046 -7.871 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.692 -2.302 -7.275 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.246 -1.256 -8.875 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.557 -0.056 -7.756 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.949 -0.168 -9.424 1.00 0.00 H new ATOM 150 N GLU A 11 -1.143 -2.471 -10.184 1.00 0.00 N ATOM 151 CA GLU A 11 -0.647 -3.422 -11.175 1.00 0.00 C ATOM 152 C GLU A 11 0.110 -4.563 -10.494 1.00 0.00 C ATOM 153 O GLU A 11 -0.191 -5.727 -10.746 1.00 0.00 O ATOM 154 CB GLU A 11 0.268 -2.723 -12.190 1.00 0.00 C ATOM 155 CG GLU A 11 -0.507 -1.782 -13.114 1.00 0.00 C ATOM 156 CD GLU A 11 0.435 -0.986 -14.009 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.004 -1.608 -14.933 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.573 0.230 -13.754 1.00 0.00 O ATOM 0 H GLU A 11 -0.787 -1.523 -10.311 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.506 -3.834 -11.704 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.033 -2.158 -11.658 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.784 -3.474 -12.789 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.196 -2.360 -13.730 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.110 -1.098 -12.517 1.00 0.00 H new ATOM 165 N LYS A 12 1.091 -4.225 -9.646 1.00 0.00 N ATOM 166 CA LYS A 12 1.952 -5.176 -8.951 1.00 0.00 C ATOM 167 C LYS A 12 1.133 -6.232 -8.203 1.00 0.00 C ATOM 168 O LYS A 12 1.403 -7.424 -8.333 1.00 0.00 O ATOM 169 CB LYS A 12 2.876 -4.414 -7.989 1.00 0.00 C ATOM 170 CG LYS A 12 3.927 -5.321 -7.334 1.00 0.00 C ATOM 171 CD LYS A 12 4.757 -4.559 -6.289 1.00 0.00 C ATOM 172 CE LYS A 12 4.015 -4.281 -4.978 1.00 0.00 C ATOM 173 NZ LYS A 12 3.688 -5.523 -4.257 1.00 0.00 N ATOM 0 H LYS A 12 1.309 -3.254 -9.422 1.00 0.00 H new ATOM 0 HA LYS A 12 2.556 -5.705 -9.688 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.380 -3.615 -8.532 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.275 -3.942 -7.212 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.433 -6.169 -6.860 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.588 -5.726 -8.100 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.658 -5.132 -6.069 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.079 -3.611 -6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.629 -3.643 -4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.097 -3.732 -5.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.656 -5.605 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.050 -6.339 -4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.127 -5.503 -3.314 1.00 0.00 H new ATOM 187 N TYR A 13 0.146 -5.788 -7.415 1.00 0.00 N ATOM 188 CA TYR A 13 -0.665 -6.646 -6.562 1.00 0.00 C ATOM 189 C TYR A 13 -1.388 -7.720 -7.378 1.00 0.00 C ATOM 190 O TYR A 13 -1.316 -8.901 -7.045 1.00 0.00 O ATOM 191 CB TYR A 13 -1.678 -5.799 -5.778 1.00 0.00 C ATOM 192 CG TYR A 13 -1.131 -4.679 -4.906 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.200 -4.677 -4.438 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.994 -3.630 -4.535 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.646 -3.657 -3.581 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.545 -2.607 -3.684 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.232 -2.634 -3.185 1.00 0.00 C ATOM 198 OH TYR A 13 0.196 -1.665 -2.326 1.00 0.00 O ATOM 0 H TYR A 13 -0.111 -4.803 -7.356 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.002 -7.152 -5.861 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.374 -5.360 -6.493 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.256 -6.469 -5.142 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.878 -5.462 -4.739 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.008 -3.612 -4.907 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.666 -3.659 -3.226 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.209 -1.800 -3.413 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.534 -1.034 -2.155 1.00 0.00 H new ATOM 208 N GLN A 14 -2.083 -7.306 -8.443 1.00 0.00 N ATOM 209 CA GLN A 14 -2.826 -8.206 -9.315 1.00 0.00 C ATOM 210 C GLN A 14 -1.879 -9.080 -10.144 1.00 0.00 C ATOM 211 O GLN A 14 -2.182 -10.246 -10.393 1.00 0.00 O ATOM 212 CB GLN A 14 -3.763 -7.387 -10.211 1.00 0.00 C ATOM 213 CG GLN A 14 -4.908 -6.792 -9.380 1.00 0.00 C ATOM 214 CD GLN A 14 -5.735 -5.799 -10.189 1.00 0.00 C ATOM 215 OE1 GLN A 14 -6.849 -6.105 -10.608 1.00 0.00 O ATOM 216 NE2 GLN A 14 -5.173 -4.602 -10.384 1.00 0.00 N ATOM 0 H GLN A 14 -2.143 -6.327 -8.722 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.426 -8.881 -8.704 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.205 -6.588 -10.698 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.168 -8.020 -11.000 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.552 -7.595 -9.021 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.499 -6.294 -8.501 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.244 -4.408 -10.011 1.00 0.00 H new ATOM 224 N GLY A 15 -0.741 -8.521 -10.574 1.00 0.00 N ATOM 225 CA GLY A 15 0.266 -9.217 -11.356 1.00 0.00 C ATOM 226 C GLY A 15 -0.132 -9.262 -12.830 1.00 0.00 C ATOM 227 O GLY A 15 0.525 -8.657 -13.674 1.00 0.00 O ATOM 0 H GLY A 15 -0.497 -7.550 -10.379 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.228 -8.715 -11.249 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.391 -10.231 -10.977 1.00 0.00 H new HETATM 231 N NH2 A 16 -1.209 -9.984 -13.144 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.057 1.014 -12.683 1.00 0.00 C HETATM 236 C2 LNK A 17 -3.846 -0.488 -12.496 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.114 -1.245 -12.096 1.00 0.00 C HETATM 238 C4 LNK A 17 -4.708 -2.691 -11.796 1.00 0.00 C HETATM 239 C5 LNK A 17 -5.798 -3.486 -11.076 1.00 0.00 C HETATM 0 H52 LNK A 17 -6.694 -3.518 -11.695 1.00 0.00 H new HETATM 0 H42 LNK A 17 -4.459 -3.193 -12.731 1.00 0.00 H new HETATM 0 H41 LNK A 17 -3.805 -2.689 -11.185 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.575 -0.786 -11.221 1.00 0.00 H new HETATM 0 H31 LNK A 17 -5.850 -1.212 -12.899 1.00 0.00 H new HETATM 0 H23 LNK A 17 -6.031 -3.006 -10.126 1.00 0.00 H new HETATM 0 H22 LNK A 17 -3.460 -0.909 -13.424 1.00 0.00 H new HETATM 0 H21 LNK A 17 -3.084 -0.646 -11.733 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.795 1.183 -13.467 1.00 0.00 H new HETATM 0 H12 LNK A 17 -4.413 1.450 -11.750 1.00 0.00 H new