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+ -122:sc= -0.109 (180deg=-1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.700 10.387 -15.633 1.00 0.00 C HETATM 2 O ACE A 1 -3.677 10.165 -14.920 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.636 11.653 -16.479 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.767 12.243 -16.186 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.554 11.383 -17.532 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.541 12.240 -16.325 1.00 0.00 H new ATOM 7 N ARG A 2 -1.649 9.561 -15.711 1.00 0.00 N ATOM 8 CA ARG A 2 -1.527 8.341 -14.925 1.00 0.00 C ATOM 9 C ARG A 2 -1.395 8.692 -13.441 1.00 0.00 C ATOM 10 O ARG A 2 -0.685 9.635 -13.093 1.00 0.00 O ATOM 11 CB ARG A 2 -0.307 7.544 -15.415 1.00 0.00 C ATOM 12 CG ARG A 2 -0.184 6.174 -14.733 1.00 0.00 C ATOM 13 CD ARG A 2 1.003 5.399 -15.318 1.00 0.00 C ATOM 14 NE ARG A 2 1.120 4.051 -14.740 1.00 0.00 N ATOM 15 CZ ARG A 2 1.796 3.727 -13.624 1.00 0.00 C ATOM 16 NH1 ARG A 2 2.396 4.665 -12.878 1.00 0.00 N ATOM 17 NH2 ARG A 2 1.864 2.445 -13.241 1.00 0.00 N ATOM 0 H ARG A 2 -0.855 9.728 -16.329 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.419 7.726 -15.049 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.379 7.404 -16.494 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.598 8.121 -15.228 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.050 6.304 -13.659 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.104 5.606 -14.872 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.888 5.321 -16.399 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.924 5.953 -15.135 1.00 0.00 H new ATOM 0 HE ARG A 2 0.645 3.293 -15.231 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.345 5.646 -13.154 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.904 4.398 -12.035 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.405 1.722 -13.795 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.375 2.192 -12.395 1.00 0.00 H new ATOM 31 N ALA A 3 -2.062 7.921 -12.571 1.00 0.00 N ATOM 32 CA ALA A 3 -1.939 8.043 -11.123 1.00 0.00 C ATOM 33 C ALA A 3 -0.601 7.443 -10.681 1.00 0.00 C ATOM 34 O ALA A 3 -0.557 6.354 -10.114 1.00 0.00 O ATOM 35 CB ALA A 3 -3.137 7.366 -10.449 1.00 0.00 C ATOM 0 H ALA A 3 -2.708 7.188 -12.863 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.947 9.090 -10.821 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.045 7.457 -9.367 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.059 7.847 -10.777 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.161 6.311 -10.723 1.00 0.00 H new ATOM 41 N GLY A 4 0.482 8.173 -10.978 1.00 0.00 N ATOM 42 CA GLY A 4 1.873 7.761 -10.869 1.00 0.00 C ATOM 43 C GLY A 4 2.186 6.870 -9.667 1.00 0.00 C ATOM 44 O GLY A 4 2.442 5.685 -9.864 1.00 0.00 O ATOM 0 H GLY A 4 0.396 9.129 -11.323 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.152 7.230 -11.779 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.498 8.652 -10.815 1.00 0.00 H new ATOM 48 N PRO A 5 2.191 7.416 -8.439 1.00 0.00 N ATOM 49 CA PRO A 5 2.682 6.736 -7.244 1.00 0.00 C ATOM 50 C PRO A 5 1.599 5.878 -6.570 1.00 0.00 C ATOM 51 O PRO A 5 1.444 5.918 -5.351 1.00 0.00 O ATOM 52 CB PRO A 5 3.156 7.885 -6.345 1.00 0.00 C ATOM 53 CG PRO A 5 2.131 8.978 -6.647 1.00 0.00 C ATOM 54 CD PRO A 5 1.913 8.814 -8.150 1.00 0.00 C ATOM 0 HA PRO A 5 3.476 6.023 -7.467 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.154 7.605 -5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.171 8.200 -6.589 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.208 8.837 -6.084 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.508 9.970 -6.397 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.892 9.076 -8.428 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.575 9.470 -8.715 1.00 0.00 H new ATOM 62 N LEU A 6 0.843 5.104 -7.357 1.00 0.00 N ATOM 63 CA LEU A 6 -0.268 4.292 -6.869 1.00 0.00 C ATOM 64 C LEU A 6 -0.583 3.203 -7.890 1.00 0.00 C ATOM 65 O LEU A 6 -0.685 2.028 -7.542 1.00 0.00 O ATOM 66 CB LEU A 6 -1.470 5.221 -6.618 1.00 0.00 C ATOM 67 CG LEU A 6 -2.750 4.588 -6.041 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.587 3.823 -7.074 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.471 3.711 -4.816 1.00 0.00 C ATOM 0 H LEU A 6 0.991 5.026 -8.363 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.016 3.795 -5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.149 6.010 -5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.728 5.700 -7.563 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.352 5.438 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.471 3.407 -6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.894 4.503 -7.869 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.991 3.015 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.407 3.290 -4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.794 2.903 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.014 4.315 -4.033 1.00 0.00 H new ATOM 81 N GLN A 7 -0.742 3.607 -9.154 1.00 0.00 N ATOM 82 CA GLN A 7 -1.092 2.736 -10.262 1.00 0.00 C ATOM 83 C GLN A 7 -0.138 1.540 -10.359 1.00 0.00 C ATOM 84 O GLN A 7 -0.590 0.421 -10.592 1.00 0.00 O ATOM 85 CB GLN A 7 -1.112 3.580 -11.544 1.00 0.00 C ATOM 86 CG GLN A 7 -1.532 2.820 -12.807 1.00 0.00 C ATOM 87 CD GLN A 7 -2.992 2.389 -12.745 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.867 3.096 -13.239 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.241 1.233 -12.122 1.00 0.00 N ATOM 0 H GLN A 7 -0.625 4.581 -9.435 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.081 2.306 -10.104 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.792 4.419 -11.399 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.118 3.999 -11.702 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.376 3.452 -13.681 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.898 1.942 -12.931 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.472 0.688 -11.731 1.00 0.00 H new ATOM 97 N TRP A 8 1.166 1.770 -10.148 1.00 0.00 N ATOM 98 CA TRP A 8 2.185 0.725 -10.140 1.00 0.00 C ATOM 99 C TRP A 8 1.916 -0.340 -9.070 1.00 0.00 C ATOM 100 O TRP A 8 2.086 -1.527 -9.336 1.00 0.00 O ATOM 101 CB TRP A 8 3.584 1.335 -9.972 1.00 0.00 C ATOM 102 CG TRP A 8 3.928 1.904 -8.626 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.437 3.051 -8.113 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.803 1.361 -7.591 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.977 3.294 -6.869 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.836 2.281 -6.500 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.541 0.167 -7.442 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.582 2.042 -5.336 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.258 -0.100 -6.261 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.299 0.842 -5.219 1.00 0.00 C ATOM 0 H TRP A 8 1.542 2.703 -9.976 1.00 0.00 H new ATOM 0 HA TRP A 8 2.140 0.221 -11.105 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.319 0.566 -10.211 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.698 2.127 -10.713 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.721 3.690 -8.608 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.769 4.113 -6.298 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.556 -0.553 -8.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.604 2.772 -4.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.782 -1.038 -6.154 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.881 0.643 -4.331 1.00 0.00 H new ATOM 121 N LEU A 9 1.497 0.075 -7.867 1.00 0.00 N ATOM 122 CA LEU A 9 1.179 -0.837 -6.775 1.00 0.00 C ATOM 123 C LEU A 9 -0.054 -1.662 -7.128 1.00 0.00 C ATOM 124 O LEU A 9 -0.019 -2.888 -7.054 1.00 0.00 O ATOM 125 CB LEU A 9 0.975 -0.057 -5.467 1.00 0.00 C ATOM 126 CG LEU A 9 2.315 0.437 -4.909 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.126 1.650 -3.999 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.035 -0.662 -4.125 1.00 0.00 C ATOM 0 H LEU A 9 1.371 1.059 -7.629 1.00 0.00 H new ATOM 0 HA LEU A 9 2.014 -1.521 -6.626 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.315 0.792 -5.645 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.483 -0.694 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 9 2.923 0.722 -5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.095 1.975 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.667 2.461 -4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.481 1.380 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.981 -0.277 -3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.411 -0.982 -3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.227 -1.511 -4.781 1.00 0.00 H new ATOM 140 N ALA A 10 -1.132 -0.992 -7.542 1.00 0.00 N ATOM 141 CA ALA A 10 -2.362 -1.643 -7.968 1.00 0.00 C ATOM 142 C ALA A 10 -2.099 -2.698 -9.056 1.00 0.00 C ATOM 143 O ALA A 10 -2.664 -3.791 -9.007 1.00 0.00 O ATOM 144 CB ALA A 10 -3.352 -0.567 -8.418 1.00 0.00 C ATOM 0 H ALA A 10 -1.171 0.026 -7.589 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.797 -2.191 -7.132 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.280 -1.039 -8.741 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.558 0.108 -7.587 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.924 -0.003 -9.247 1.00 0.00 H new ATOM 150 N GLU A 11 -1.213 -2.388 -10.012 1.00 0.00 N ATOM 151 CA GLU A 11 -0.783 -3.314 -11.053 1.00 0.00 C ATOM 152 C GLU A 11 0.045 -4.477 -10.493 1.00 0.00 C ATOM 153 O GLU A 11 -0.201 -5.624 -10.862 1.00 0.00 O ATOM 154 CB GLU A 11 0.006 -2.562 -12.134 1.00 0.00 C ATOM 155 CG GLU A 11 -0.936 -1.780 -13.057 1.00 0.00 C ATOM 156 CD GLU A 11 -0.163 -1.004 -14.118 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.662 -0.154 -13.719 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.412 -1.271 -15.315 1.00 0.00 O ATOM 0 H GLU A 11 -0.772 -1.471 -10.080 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.680 -3.747 -11.496 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.712 -1.877 -11.664 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.591 -3.270 -12.721 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.628 -2.469 -13.541 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.536 -1.089 -12.465 1.00 0.00 H new ATOM 165 N LYS A 12 1.040 -4.211 -9.635 1.00 0.00 N ATOM 166 CA LYS A 12 1.931 -5.272 -9.175 1.00 0.00 C ATOM 167 C LYS A 12 1.202 -6.297 -8.300 1.00 0.00 C ATOM 168 O LYS A 12 1.569 -7.471 -8.302 1.00 0.00 O ATOM 169 CB LYS A 12 3.215 -4.728 -8.530 1.00 0.00 C ATOM 170 CG LYS A 12 3.120 -4.425 -7.031 1.00 0.00 C ATOM 171 CD LYS A 12 4.337 -3.657 -6.491 1.00 0.00 C ATOM 172 CE LYS A 12 5.689 -4.343 -6.734 1.00 0.00 C ATOM 173 NZ LYS A 12 6.250 -4.031 -8.062 1.00 0.00 N ATOM 0 H LYS A 12 1.242 -3.286 -9.254 1.00 0.00 H new ATOM 0 HA LYS A 12 2.260 -5.813 -10.062 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.015 -5.451 -8.687 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.504 -3.815 -9.050 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.218 -3.844 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.017 -5.362 -6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.359 -2.669 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.209 -3.507 -5.419 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.394 -4.032 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.568 -5.422 -6.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.403 -4.914 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.587 -3.425 -8.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.157 -3.534 -7.948 1.00 0.00 H new ATOM 187 N TYR A 13 0.166 -5.860 -7.570 1.00 0.00 N ATOM 188 CA TYR A 13 -0.633 -6.725 -6.714 1.00 0.00 C ATOM 189 C TYR A 13 -1.300 -7.839 -7.527 1.00 0.00 C ATOM 190 O TYR A 13 -1.121 -9.014 -7.211 1.00 0.00 O ATOM 191 CB TYR A 13 -1.689 -5.904 -5.958 1.00 0.00 C ATOM 192 CG TYR A 13 -1.204 -4.788 -5.046 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.131 -4.711 -4.594 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.137 -3.829 -4.609 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.514 -3.701 -3.694 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.754 -2.822 -3.708 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.433 -2.769 -3.234 1.00 0.00 C ATOM 198 OH TYR A 13 -0.076 -1.810 -2.332 1.00 0.00 O ATOM 0 H TYR A 13 -0.137 -4.886 -7.562 1.00 0.00 H new ATOM 0 HA TYR A 13 0.033 -7.191 -5.987 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.362 -5.465 -6.695 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.281 -6.594 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.860 -5.429 -4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.154 -3.868 -4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.538 -3.641 -3.355 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.475 -2.088 -3.380 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.853 -1.250 -2.125 1.00 0.00 H new ATOM 208 N GLN A 14 -2.072 -7.478 -8.562 1.00 0.00 N ATOM 209 CA GLN A 14 -2.808 -8.447 -9.369 1.00 0.00 C ATOM 210 C GLN A 14 -1.862 -9.302 -10.220 1.00 0.00 C ATOM 211 O GLN A 14 -2.112 -10.491 -10.405 1.00 0.00 O ATOM 212 CB GLN A 14 -3.889 -7.750 -10.213 1.00 0.00 C ATOM 213 CG GLN A 14 -3.306 -7.003 -11.417 1.00 0.00 C ATOM 214 CD GLN A 14 -4.306 -6.057 -12.067 1.00 0.00 C ATOM 215 OE1 GLN A 14 -4.810 -6.330 -13.154 1.00 0.00 O ATOM 216 NE2 GLN A 14 -4.550 -4.921 -11.408 1.00 0.00 N ATOM 0 H GLN A 14 -2.200 -6.510 -8.858 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.321 -9.132 -8.694 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.606 -8.492 -10.563 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.438 -7.048 -9.586 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.431 -6.436 -11.098 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.964 -7.727 -12.157 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.103 -4.747 -10.508 1.00 0.00 H new ATOM 224 N GLY A 15 -0.782 -8.701 -10.737 1.00 0.00 N ATOM 225 CA GLY A 15 0.174 -9.396 -11.581 1.00 0.00 C ATOM 226 C GLY A 15 1.313 -8.460 -11.969 1.00 0.00 C ATOM 227 O GLY A 15 1.344 -7.939 -13.082 1.00 0.00 O ATOM 0 H GLY A 15 -0.555 -7.720 -10.577 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.571 -10.264 -11.055 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.323 -9.766 -12.477 1.00 0.00 H new HETATM 231 N NH2 A 16 2.259 -8.250 -11.053 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.575 0.712 -11.883 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.518 -0.814 -11.848 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.857 -1.403 -11.385 1.00 0.00 C HETATM 238 C4 LNK A 17 -5.678 -2.832 -10.861 1.00 0.00 C HETATM 239 C5 LNK A 17 -5.314 -3.823 -11.971 1.00 0.00 C HETATM 0 H52 LNK A 17 -4.378 -3.518 -12.439 1.00 0.00 H new HETATM 0 H42 LNK A 17 -4.898 -2.841 -10.100 1.00 0.00 H new HETATM 0 H41 LNK A 17 -6.599 -3.156 -10.377 1.00 0.00 H new HETATM 0 H32 LNK A 17 -6.283 -0.776 -10.602 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.565 -1.402 -12.214 1.00 0.00 H new HETATM 0 H23 LNK A 17 -6.106 -3.837 -12.720 1.00 0.00 H new HETATM 0 H22 LNK A 17 -4.272 -1.195 -12.839 1.00 0.00 H new HETATM 0 H21 LNK A 17 -3.723 -1.137 -11.176 1.00 0.00 H new HETATM 0 H13 LNK A 17 -5.355 1.031 -12.574 1.00 0.00 H new HETATM 0 H12 LNK A 17 -4.797 1.091 -10.885 1.00 0.00 H new