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+ -171:sc= 0 (180deg=-0.0652) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.042 12.029 -10.875 1.00 0.00 C HETATM 2 O ACE A 1 -5.029 12.638 -10.535 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.416 12.641 -10.632 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.932 12.765 -11.584 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.998 11.983 -9.987 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.302 13.613 -10.152 1.00 0.00 H new ATOM 7 N ARG A 2 -6.028 10.828 -11.467 1.00 0.00 N ATOM 8 CA ARG A 2 -4.844 10.049 -11.800 1.00 0.00 C ATOM 9 C ARG A 2 -3.985 9.770 -10.563 1.00 0.00 C ATOM 10 O ARG A 2 -3.078 10.534 -10.238 1.00 0.00 O ATOM 11 CB ARG A 2 -4.066 10.714 -12.947 1.00 0.00 C ATOM 12 CG ARG A 2 -2.818 9.941 -13.404 1.00 0.00 C ATOM 13 CD ARG A 2 -3.093 8.505 -13.871 1.00 0.00 C ATOM 14 NE ARG A 2 -3.217 7.578 -12.738 1.00 0.00 N ATOM 15 CZ ARG A 2 -3.805 6.372 -12.781 1.00 0.00 C ATOM 16 NH1 ARG A 2 -4.233 5.849 -13.938 1.00 0.00 N ATOM 17 NH2 ARG A 2 -3.964 5.673 -11.650 1.00 0.00 N ATOM 0 H ARG A 2 -6.890 10.355 -11.738 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.160 9.070 -12.162 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.734 10.836 -13.799 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.764 11.713 -12.633 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.344 10.490 -14.218 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.103 9.911 -12.582 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.010 8.484 -14.460 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.286 8.174 -14.525 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.824 7.875 -11.845 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.114 6.369 -14.807 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.677 4.931 -13.949 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.639 6.058 -10.763 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.410 4.756 -11.676 1.00 0.00 H new ATOM 31 N ALA A 3 -4.249 8.635 -9.903 1.00 0.00 N ATOM 32 CA ALA A 3 -3.444 8.133 -8.799 1.00 0.00 C ATOM 33 C ALA A 3 -2.143 7.537 -9.350 1.00 0.00 C ATOM 34 O ALA A 3 -1.996 6.319 -9.442 1.00 0.00 O ATOM 35 CB ALA A 3 -4.268 7.118 -8.000 1.00 0.00 C ATOM 0 H ALA A 3 -5.042 8.035 -10.130 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.168 8.939 -8.119 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.672 6.737 -7.171 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.163 7.602 -7.610 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.556 6.291 -8.649 1.00 0.00 H new ATOM 41 N GLY A 4 -1.219 8.418 -9.752 1.00 0.00 N ATOM 42 CA GLY A 4 0.032 8.079 -10.414 1.00 0.00 C ATOM 43 C GLY A 4 0.902 7.131 -9.586 1.00 0.00 C ATOM 44 O GLY A 4 1.088 5.986 -9.997 1.00 0.00 O ATOM 0 H GLY A 4 -1.333 9.423 -9.617 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.185 7.618 -11.377 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.590 8.993 -10.617 1.00 0.00 H new ATOM 48 N PRO A 5 1.443 7.577 -8.436 1.00 0.00 N ATOM 49 CA PRO A 5 2.340 6.790 -7.595 1.00 0.00 C ATOM 50 C PRO A 5 1.542 5.814 -6.716 1.00 0.00 C ATOM 51 O PRO A 5 1.675 5.800 -5.494 1.00 0.00 O ATOM 52 CB PRO A 5 3.115 7.832 -6.783 1.00 0.00 C ATOM 53 CG PRO A 5 2.077 8.935 -6.585 1.00 0.00 C ATOM 54 CD PRO A 5 1.323 8.931 -7.916 1.00 0.00 C ATOM 0 HA PRO A 5 3.020 6.157 -8.165 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.464 7.428 -5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.993 8.193 -7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.416 8.723 -5.745 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.544 9.900 -6.387 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.277 9.204 -7.774 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.750 9.655 -8.609 1.00 0.00 H new ATOM 62 N LEU A 6 0.701 5.002 -7.362 1.00 0.00 N ATOM 63 CA LEU A 6 -0.221 4.054 -6.754 1.00 0.00 C ATOM 64 C LEU A 6 -0.612 3.026 -7.815 1.00 0.00 C ATOM 65 O LEU A 6 -0.650 1.832 -7.530 1.00 0.00 O ATOM 66 CB LEU A 6 -1.430 4.822 -6.192 1.00 0.00 C ATOM 67 CG LEU A 6 -2.510 4.007 -5.455 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.489 3.288 -6.394 1.00 0.00 C ATOM 69 CD2 LEU A 6 -1.918 3.030 -4.433 1.00 0.00 C ATOM 0 H LEU A 6 0.646 4.992 -8.380 1.00 0.00 H new ATOM 0 HA LEU A 6 0.235 3.520 -5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.056 5.583 -5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.910 5.346 -7.019 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.090 4.751 -4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.220 2.735 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.004 4.022 -7.014 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.939 2.596 -7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.724 2.483 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.258 2.327 -4.942 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.350 3.585 -3.686 1.00 0.00 H new ATOM 81 N GLN A 7 -0.875 3.490 -9.045 1.00 0.00 N ATOM 82 CA GLN A 7 -1.201 2.656 -10.194 1.00 0.00 C ATOM 83 C GLN A 7 -0.250 1.462 -10.327 1.00 0.00 C ATOM 84 O GLN A 7 -0.700 0.337 -10.531 1.00 0.00 O ATOM 85 CB GLN A 7 -1.171 3.526 -11.460 1.00 0.00 C ATOM 86 CG GLN A 7 -1.683 2.815 -12.720 1.00 0.00 C ATOM 87 CD GLN A 7 -3.115 2.304 -12.570 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.065 3.014 -12.897 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.252 1.069 -12.075 1.00 0.00 N ATOM 0 H GLN A 7 -0.865 4.486 -9.267 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.199 2.241 -10.053 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.773 4.418 -11.289 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.148 3.860 -11.634 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.634 3.502 -13.565 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.025 1.977 -12.952 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.426 0.527 -11.821 1.00 0.00 H new ATOM 97 N TRP A 8 1.059 1.709 -10.195 1.00 0.00 N ATOM 98 CA TRP A 8 2.091 0.686 -10.270 1.00 0.00 C ATOM 99 C TRP A 8 1.928 -0.376 -9.176 1.00 0.00 C ATOM 100 O TRP A 8 2.082 -1.563 -9.456 1.00 0.00 O ATOM 101 CB TRP A 8 3.477 1.339 -10.233 1.00 0.00 C ATOM 102 CG TRP A 8 3.848 2.046 -8.964 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.493 3.307 -8.631 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.655 1.556 -7.852 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.019 3.636 -7.399 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.755 2.592 -6.877 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.308 0.338 -7.563 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.474 2.432 -5.683 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.033 0.167 -6.369 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.121 1.212 -5.432 1.00 0.00 C ATOM 0 H TRP A 8 1.430 2.645 -10.030 1.00 0.00 H new ATOM 0 HA TRP A 8 1.984 0.161 -11.219 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.223 0.568 -10.425 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.540 2.054 -11.053 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.887 3.961 -9.240 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.882 4.534 -6.935 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.250 -0.476 -8.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.529 3.238 -4.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.525 -0.774 -6.171 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.685 1.076 -4.521 1.00 0.00 H new ATOM 121 N LEU A 9 1.597 0.034 -7.943 1.00 0.00 N ATOM 122 CA LEU A 9 1.312 -0.894 -6.856 1.00 0.00 C ATOM 123 C LEU A 9 0.068 -1.725 -7.167 1.00 0.00 C ATOM 124 O LEU A 9 0.081 -2.931 -6.950 1.00 0.00 O ATOM 125 CB LEU A 9 1.136 -0.156 -5.520 1.00 0.00 C ATOM 126 CG LEU A 9 2.452 0.347 -4.914 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.145 1.313 -3.765 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.311 -0.810 -4.382 1.00 0.00 C ATOM 0 H LEU A 9 1.521 1.016 -7.679 1.00 0.00 H new ATOM 0 HA LEU A 9 2.168 -1.563 -6.763 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.468 0.692 -5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.650 -0.823 -4.808 1.00 0.00 H new ATOM 0 HG LEU A 9 3.012 0.853 -5.701 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.079 1.672 -3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.572 2.159 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.566 0.796 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.235 -0.413 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.761 -1.346 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.548 -1.492 -5.198 1.00 0.00 H new ATOM 140 N ALA A 10 -0.998 -1.098 -7.677 1.00 0.00 N ATOM 141 CA ALA A 10 -2.228 -1.796 -8.032 1.00 0.00 C ATOM 142 C ALA A 10 -1.972 -2.883 -9.082 1.00 0.00 C ATOM 143 O ALA A 10 -2.435 -4.013 -8.925 1.00 0.00 O ATOM 144 CB ALA A 10 -3.276 -0.787 -8.500 1.00 0.00 C ATOM 0 H ALA A 10 -1.027 -0.094 -7.853 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.612 -2.304 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.194 -1.312 -8.765 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.482 -0.078 -7.698 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.901 -0.251 -9.372 1.00 0.00 H new ATOM 150 N GLU A 11 -1.206 -2.553 -10.131 1.00 0.00 N ATOM 151 CA GLU A 11 -0.763 -3.513 -11.135 1.00 0.00 C ATOM 152 C GLU A 11 0.032 -4.646 -10.482 1.00 0.00 C ATOM 153 O GLU A 11 -0.265 -5.814 -10.716 1.00 0.00 O ATOM 154 CB GLU A 11 0.092 -2.813 -12.200 1.00 0.00 C ATOM 155 CG GLU A 11 -0.739 -1.876 -13.080 1.00 0.00 C ATOM 156 CD GLU A 11 0.153 -1.096 -14.040 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.654 -0.033 -13.614 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.323 -1.579 -15.180 1.00 0.00 O ATOM 0 H GLU A 11 -0.877 -1.603 -10.302 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.644 -3.939 -11.615 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.884 -2.244 -11.712 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.577 -3.563 -12.826 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.470 -2.455 -13.645 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.298 -1.182 -12.452 1.00 0.00 H new ATOM 165 N LYS A 12 1.035 -4.295 -9.667 1.00 0.00 N ATOM 166 CA LYS A 12 1.917 -5.236 -8.986 1.00 0.00 C ATOM 167 C LYS A 12 1.128 -6.234 -8.132 1.00 0.00 C ATOM 168 O LYS A 12 1.413 -7.429 -8.168 1.00 0.00 O ATOM 169 CB LYS A 12 2.938 -4.450 -8.152 1.00 0.00 C ATOM 170 CG LYS A 12 3.950 -5.358 -7.446 1.00 0.00 C ATOM 171 CD LYS A 12 4.985 -4.498 -6.708 1.00 0.00 C ATOM 172 CE LYS A 12 6.004 -5.354 -5.950 1.00 0.00 C ATOM 173 NZ LYS A 12 5.383 -6.092 -4.837 1.00 0.00 N ATOM 0 H LYS A 12 1.257 -3.321 -9.461 1.00 0.00 H new ATOM 0 HA LYS A 12 2.450 -5.829 -9.729 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.471 -3.754 -8.800 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.411 -3.853 -7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.437 -6.013 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.447 -6.000 -8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.506 -3.863 -7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.474 -3.837 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.469 -6.060 -6.639 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.798 -4.715 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.124 -6.536 -4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.832 -5.434 -4.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.753 -6.827 -5.217 1.00 0.00 H new ATOM 187 N TYR A 13 0.138 -5.749 -7.371 1.00 0.00 N ATOM 188 CA TYR A 13 -0.724 -6.583 -6.544 1.00 0.00 C ATOM 189 C TYR A 13 -1.476 -7.587 -7.418 1.00 0.00 C ATOM 190 O TYR A 13 -1.497 -8.777 -7.106 1.00 0.00 O ATOM 191 CB TYR A 13 -1.714 -5.717 -5.749 1.00 0.00 C ATOM 192 CG TYR A 13 -1.138 -4.650 -4.830 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.163 -4.749 -4.293 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.948 -3.553 -4.479 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.637 -3.770 -3.403 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.468 -2.567 -3.600 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.183 -2.685 -3.047 1.00 0.00 C ATOM 198 OH TYR A 13 0.269 -1.741 -2.172 1.00 0.00 O ATOM 0 H TYR A 13 -0.084 -4.755 -7.316 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.103 -7.130 -5.834 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.376 -5.225 -6.461 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.332 -6.382 -5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.797 -5.580 -4.567 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.944 -3.469 -4.888 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.632 -3.851 -2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.088 -1.719 -3.350 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.424 -1.061 -2.037 1.00 0.00 H new ATOM 208 N GLN A 14 -2.065 -7.113 -8.524 1.00 0.00 N ATOM 209 CA GLN A 14 -2.719 -7.964 -9.507 1.00 0.00 C ATOM 210 C GLN A 14 -1.666 -8.600 -10.424 1.00 0.00 C ATOM 211 O GLN A 14 -1.626 -8.324 -11.622 1.00 0.00 O ATOM 212 CB GLN A 14 -3.744 -7.144 -10.300 1.00 0.00 C ATOM 213 CG GLN A 14 -4.869 -6.605 -9.406 1.00 0.00 C ATOM 214 CD GLN A 14 -5.967 -5.970 -10.254 1.00 0.00 C ATOM 215 OE1 GLN A 14 -7.082 -6.485 -10.316 1.00 0.00 O ATOM 216 NE2 GLN A 14 -5.633 -4.868 -10.933 1.00 0.00 N ATOM 0 H GLN A 14 -2.097 -6.120 -8.756 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.253 -8.770 -9.005 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.240 -6.311 -10.790 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.173 -7.764 -11.087 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.286 -7.415 -8.808 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.467 -5.869 -8.710 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.693 -4.481 -10.846 1.00 0.00 H new ATOM 224 N GLY A 15 -0.810 -9.456 -9.853 1.00 0.00 N ATOM 225 CA GLY A 15 0.235 -10.165 -10.576 1.00 0.00 C ATOM 226 C GLY A 15 1.494 -9.310 -10.721 1.00 0.00 C ATOM 227 O GLY A 15 2.572 -9.711 -10.291 1.00 0.00 O ATOM 0 H GLY A 15 -0.831 -9.674 -8.857 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.479 -11.089 -10.051 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.131 -10.446 -11.563 1.00 0.00 H new HETATM 231 N NH2 A 16 1.366 -8.134 -11.337 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.523 0.400 -11.837 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.449 -1.032 -12.372 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.614 -1.881 -11.860 1.00 0.00 C HETATM 238 C4 LNK A 17 -5.718 -3.170 -12.683 1.00 0.00 C HETATM 239 C5 LNK A 17 -6.495 -4.252 -11.928 1.00 0.00 C HETATM 0 H52 LNK A 17 -7.503 -3.895 -11.715 1.00 0.00 H new HETATM 0 H51 LNK A 17 -6.551 -5.153 -12.539 1.00 0.00 H new HETATM 0 H42 LNK A 17 -6.212 -2.959 -13.631 1.00 0.00 H new HETATM 0 H41 LNK A 17 -4.718 -3.535 -12.919 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.465 -2.122 -10.807 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.545 -1.318 -11.930 1.00 0.00 H new HETATM 0 H22 LNK A 17 -4.460 -1.016 -13.462 1.00 0.00 H new HETATM 0 H21 LNK A 17 -3.505 -1.486 -12.070 1.00 0.00 H new HETATM 0 H13 LNK A 17 -5.456 0.862 -12.161 1.00 0.00 H new HETATM 0 H12 LNK A 17 -4.486 0.384 -10.748 1.00 0.00 H new