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+ -169:sc= 0 (180deg=-0.101) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.599 11.302 -0.535 1.00 0.00 C HETATM 2 O ACE A 1 -1.630 11.853 -0.916 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.506 10.733 0.875 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.311 9.662 0.823 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.305 11.224 1.413 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.446 10.906 1.400 1.00 0.00 H new ATOM 7 N ARG A 2 0.485 11.163 -1.308 1.00 0.00 N ATOM 8 CA ARG A 2 0.555 11.636 -2.682 1.00 0.00 C ATOM 9 C ARG A 2 -0.276 10.708 -3.572 1.00 0.00 C ATOM 10 O ARG A 2 0.169 9.614 -3.918 1.00 0.00 O ATOM 11 CB ARG A 2 2.027 11.709 -3.120 1.00 0.00 C ATOM 12 CG ARG A 2 2.253 12.164 -4.571 1.00 0.00 C ATOM 13 CD ARG A 2 1.921 13.640 -4.839 1.00 0.00 C ATOM 14 NE ARG A 2 0.477 13.912 -4.865 1.00 0.00 N ATOM 15 CZ ARG A 2 -0.372 13.543 -5.838 1.00 0.00 C ATOM 16 NH1 ARG A 2 0.061 12.892 -6.927 1.00 0.00 N ATOM 17 NH2 ARG A 2 -1.677 13.820 -5.716 1.00 0.00 N ATOM 0 H ARG A 2 1.343 10.714 -0.987 1.00 0.00 H new ATOM 0 HA ARG A 2 0.139 12.640 -2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.555 12.393 -2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.478 10.725 -2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.295 11.986 -4.835 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.647 11.543 -5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.387 14.256 -4.070 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.358 13.937 -5.793 1.00 0.00 H new ATOM 0 HE ARG A 2 0.086 14.426 -4.075 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.051 12.668 -7.027 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.600 12.620 -7.655 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.020 14.308 -4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.328 13.543 -6.451 1.00 0.00 H new ATOM 31 N ALA A 3 -1.488 11.145 -3.928 1.00 0.00 N ATOM 32 CA ALA A 3 -2.420 10.388 -4.751 1.00 0.00 C ATOM 33 C ALA A 3 -2.003 10.445 -6.223 1.00 0.00 C ATOM 34 O ALA A 3 -2.579 11.195 -7.011 1.00 0.00 O ATOM 35 CB ALA A 3 -3.837 10.931 -4.534 1.00 0.00 C ATOM 0 H ALA A 3 -1.851 12.055 -3.643 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.406 9.338 -4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.540 10.368 -5.148 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.109 10.828 -3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.871 11.983 -4.816 1.00 0.00 H new ATOM 41 N GLY A 4 -1.001 9.639 -6.591 1.00 0.00 N ATOM 42 CA GLY A 4 -0.545 9.493 -7.964 1.00 0.00 C ATOM 43 C GLY A 4 0.228 8.183 -8.124 1.00 0.00 C ATOM 44 O GLY A 4 -0.252 7.299 -8.833 1.00 0.00 O ATOM 0 H GLY A 4 -0.481 9.064 -5.928 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.398 9.506 -8.642 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.091 10.335 -8.236 1.00 0.00 H new ATOM 48 N PRO A 5 1.401 8.034 -7.478 1.00 0.00 N ATOM 49 CA PRO A 5 2.187 6.803 -7.464 1.00 0.00 C ATOM 50 C PRO A 5 1.466 5.666 -6.721 1.00 0.00 C ATOM 51 O PRO A 5 1.835 5.304 -5.605 1.00 0.00 O ATOM 52 CB PRO A 5 3.536 7.176 -6.821 1.00 0.00 C ATOM 53 CG PRO A 5 3.620 8.687 -7.015 1.00 0.00 C ATOM 54 CD PRO A 5 2.162 9.106 -6.860 1.00 0.00 C ATOM 0 HA PRO A 5 2.335 6.413 -8.471 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.566 6.905 -5.766 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.367 6.663 -7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.262 9.159 -6.271 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.019 8.951 -7.994 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.894 9.227 -5.810 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.970 10.061 -7.350 1.00 0.00 H new ATOM 62 N LEU A 6 0.442 5.094 -7.363 1.00 0.00 N ATOM 63 CA LEU A 6 -0.443 4.078 -6.807 1.00 0.00 C ATOM 64 C LEU A 6 -0.740 3.009 -7.859 1.00 0.00 C ATOM 65 O LEU A 6 -0.800 1.828 -7.528 1.00 0.00 O ATOM 66 CB LEU A 6 -1.728 4.761 -6.314 1.00 0.00 C ATOM 67 CG LEU A 6 -2.780 3.796 -5.741 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.257 3.024 -4.524 1.00 0.00 C ATOM 69 CD2 LEU A 6 -4.022 4.598 -5.336 1.00 0.00 C ATOM 0 H LEU A 6 0.202 5.340 -8.323 1.00 0.00 H new ATOM 0 HA LEU A 6 0.034 3.579 -5.963 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.466 5.491 -5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.172 5.314 -7.142 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.022 3.067 -6.514 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.035 2.356 -4.155 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.383 2.439 -4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.980 3.727 -3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.774 3.923 -4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.749 5.335 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.427 5.107 -6.210 1.00 0.00 H new ATOM 81 N GLN A 7 -0.920 3.416 -9.123 1.00 0.00 N ATOM 82 CA GLN A 7 -1.165 2.505 -10.232 1.00 0.00 C ATOM 83 C GLN A 7 -0.111 1.401 -10.305 1.00 0.00 C ATOM 84 O GLN A 7 -0.470 0.243 -10.484 1.00 0.00 O ATOM 85 CB GLN A 7 -1.235 3.282 -11.555 1.00 0.00 C ATOM 86 CG GLN A 7 -2.587 3.987 -11.747 1.00 0.00 C ATOM 87 CD GLN A 7 -3.758 3.003 -11.778 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.707 3.148 -11.010 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.668 1.987 -12.647 1.00 0.00 N ATOM 0 H GLN A 7 -0.898 4.398 -9.399 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.126 2.021 -10.058 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.435 4.022 -11.582 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.064 2.597 -12.385 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.739 4.703 -10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.569 4.555 -12.677 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.858 1.913 -13.263 1.00 0.00 H new ATOM 97 N TRP A 8 1.174 1.741 -10.149 1.00 0.00 N ATOM 98 CA TRP A 8 2.257 0.765 -10.179 1.00 0.00 C ATOM 99 C TRP A 8 2.074 -0.321 -9.110 1.00 0.00 C ATOM 100 O TRP A 8 2.243 -1.503 -9.405 1.00 0.00 O ATOM 101 CB TRP A 8 3.612 1.473 -10.064 1.00 0.00 C ATOM 102 CG TRP A 8 3.911 2.154 -8.762 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.446 3.363 -8.378 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.750 1.687 -7.662 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.930 3.679 -7.126 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.754 2.684 -6.643 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.502 0.517 -7.417 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.470 2.533 -5.446 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.226 0.356 -6.220 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.214 1.362 -5.238 1.00 0.00 C ATOM 0 H TRP A 8 1.487 2.700 -9.999 1.00 0.00 H new ATOM 0 HA TRP A 8 2.230 0.251 -11.140 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.396 0.739 -10.251 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.675 2.216 -10.859 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.791 3.990 -8.965 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.707 4.538 -6.622 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.522 -0.267 -8.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.449 3.308 -4.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.795 -0.547 -6.055 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.777 1.234 -4.325 1.00 0.00 H new ATOM 121 N LEU A 9 1.698 0.069 -7.884 1.00 0.00 N ATOM 122 CA LEU A 9 1.403 -0.869 -6.808 1.00 0.00 C ATOM 123 C LEU A 9 0.197 -1.735 -7.159 1.00 0.00 C ATOM 124 O LEU A 9 0.269 -2.951 -7.034 1.00 0.00 O ATOM 125 CB LEU A 9 1.147 -0.128 -5.488 1.00 0.00 C ATOM 126 CG LEU A 9 2.417 0.441 -4.844 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.024 1.363 -3.685 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.335 -0.671 -4.318 1.00 0.00 C ATOM 0 H LEU A 9 1.592 1.048 -7.617 1.00 0.00 H new ATOM 0 HA LEU A 9 2.273 -1.513 -6.683 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.446 0.687 -5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.668 -0.810 -4.785 1.00 0.00 H new ATOM 0 HG LEU A 9 2.964 0.996 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.923 1.771 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.408 2.179 -4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.461 0.796 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.224 -0.227 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.804 -1.257 -3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.630 -1.320 -5.143 1.00 0.00 H new ATOM 140 N ALA A 10 -0.910 -1.119 -7.586 1.00 0.00 N ATOM 141 CA ALA A 10 -2.142 -1.825 -7.912 1.00 0.00 C ATOM 142 C ALA A 10 -1.924 -2.865 -9.019 1.00 0.00 C ATOM 143 O ALA A 10 -2.378 -4.002 -8.896 1.00 0.00 O ATOM 144 CB ALA A 10 -3.217 -0.806 -8.287 1.00 0.00 C ATOM 0 H ALA A 10 -0.971 -0.109 -7.714 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.476 -2.383 -7.037 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.142 -1.327 -8.532 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.391 -0.134 -7.446 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.886 -0.229 -9.150 1.00 0.00 H new ATOM 150 N GLU A 11 -1.200 -2.487 -10.078 1.00 0.00 N ATOM 151 CA GLU A 11 -0.772 -3.383 -11.143 1.00 0.00 C ATOM 152 C GLU A 11 0.021 -4.554 -10.563 1.00 0.00 C ATOM 153 O GLU A 11 -0.293 -5.705 -10.854 1.00 0.00 O ATOM 154 CB GLU A 11 0.087 -2.621 -12.162 1.00 0.00 C ATOM 155 CG GLU A 11 -0.754 -1.693 -13.044 1.00 0.00 C ATOM 156 CD GLU A 11 0.137 -0.773 -13.872 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.679 -1.267 -14.884 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.264 0.407 -13.478 1.00 0.00 O ATOM 0 H GLU A 11 -0.891 -1.525 -10.216 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.656 -3.773 -11.647 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.840 -2.035 -11.635 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.620 -3.334 -12.791 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.385 -2.287 -13.706 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.419 -1.096 -12.420 1.00 0.00 H new ATOM 165 N LYS A 12 1.042 -4.258 -9.747 1.00 0.00 N ATOM 166 CA LYS A 12 1.901 -5.262 -9.132 1.00 0.00 C ATOM 167 C LYS A 12 1.091 -6.250 -8.286 1.00 0.00 C ATOM 168 O LYS A 12 1.327 -7.454 -8.362 1.00 0.00 O ATOM 169 CB LYS A 12 3.012 -4.565 -8.329 1.00 0.00 C ATOM 170 CG LYS A 12 4.074 -5.537 -7.795 1.00 0.00 C ATOM 171 CD LYS A 12 3.769 -6.031 -6.372 1.00 0.00 C ATOM 172 CE LYS A 12 4.825 -7.028 -5.884 1.00 0.00 C ATOM 173 NZ LYS A 12 4.779 -8.290 -6.643 1.00 0.00 N ATOM 0 H LYS A 12 1.292 -3.301 -9.497 1.00 0.00 H new ATOM 0 HA LYS A 12 2.374 -5.857 -9.913 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.496 -3.820 -8.961 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.565 -4.030 -7.491 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.145 -6.394 -8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.047 -5.045 -7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.729 -5.180 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.786 -6.502 -6.352 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.816 -6.583 -5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.668 -7.235 -4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.372 -9.001 -6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.798 -8.632 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.134 -8.129 -7.607 1.00 0.00 H new ATOM 187 N TYR A 13 0.138 -5.747 -7.491 1.00 0.00 N ATOM 188 CA TYR A 13 -0.714 -6.557 -6.630 1.00 0.00 C ATOM 189 C TYR A 13 -1.525 -7.553 -7.462 1.00 0.00 C ATOM 190 O TYR A 13 -1.585 -8.731 -7.114 1.00 0.00 O ATOM 191 CB TYR A 13 -1.650 -5.665 -5.801 1.00 0.00 C ATOM 192 CG TYR A 13 -1.025 -4.628 -4.878 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.312 -4.722 -4.437 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.834 -3.578 -4.404 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.819 -3.791 -3.514 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.323 -2.642 -3.488 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.001 -2.760 -3.028 1.00 0.00 C ATOM 198 OH TYR A 13 0.489 -1.872 -2.116 1.00 0.00 O ATOM 0 H TYR A 13 -0.061 -4.748 -7.432 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.076 -7.116 -5.946 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.309 -5.141 -6.493 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.278 -6.316 -5.193 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.948 -5.512 -4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.855 -3.491 -4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.842 -3.869 -3.178 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.947 -1.833 -3.138 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.207 -1.222 -1.885 1.00 0.00 H new ATOM 208 N GLN A 14 -2.129 -7.088 -8.564 1.00 0.00 N ATOM 209 CA GLN A 14 -2.835 -7.955 -9.500 1.00 0.00 C ATOM 210 C GLN A 14 -1.879 -8.978 -10.125 1.00 0.00 C ATOM 211 O GLN A 14 -2.233 -10.149 -10.252 1.00 0.00 O ATOM 212 CB GLN A 14 -3.529 -7.121 -10.584 1.00 0.00 C ATOM 213 CG GLN A 14 -4.705 -6.315 -10.019 1.00 0.00 C ATOM 214 CD GLN A 14 -5.432 -5.566 -11.133 1.00 0.00 C ATOM 215 OE1 GLN A 14 -6.468 -6.027 -11.610 1.00 0.00 O ATOM 216 NE2 GLN A 14 -4.883 -4.422 -11.556 1.00 0.00 N ATOM 0 H GLN A 14 -2.139 -6.102 -8.826 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.599 -8.504 -8.949 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.807 -6.441 -11.037 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.887 -7.780 -11.375 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.400 -6.984 -9.511 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.342 -5.606 -9.275 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.022 -4.081 -11.128 1.00 0.00 H new ATOM 224 N GLY A 15 -0.673 -8.543 -10.508 1.00 0.00 N ATOM 225 CA GLY A 15 0.343 -9.412 -11.078 1.00 0.00 C ATOM 226 C GLY A 15 1.649 -8.650 -11.294 1.00 0.00 C ATOM 227 O GLY A 15 2.691 -9.029 -10.763 1.00 0.00 O ATOM 0 H GLY A 15 -0.380 -7.569 -10.427 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.517 -10.260 -10.415 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.009 -9.816 -12.027 1.00 0.00 H new HETATM 231 N NH2 A 16 1.602 -7.575 -12.082 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.614 0.883 -12.724 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.400 -0.068 -11.538 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.227 -1.357 -11.623 1.00 0.00 C HETATM 238 C4 LNK A 17 -4.754 -2.278 -12.756 1.00 0.00 C HETATM 239 C5 LNK A 17 -5.421 -3.655 -12.671 1.00 0.00 C HETATM 0 H52 LNK A 17 -6.502 -3.541 -12.747 1.00 0.00 H new HETATM 0 H51 LNK A 17 -5.065 -4.283 -13.488 1.00 0.00 H new HETATM 0 H42 LNK A 17 -4.982 -1.820 -13.719 1.00 0.00 H new HETATM 0 H41 LNK A 17 -3.671 -2.393 -12.706 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.164 -1.890 -10.674 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.276 -1.104 -11.777 1.00 0.00 H new HETATM 0 H22 LNK A 17 -3.343 -0.328 -11.479 1.00 0.00 H new HETATM 0 H21 LNK A 17 -4.652 0.454 -10.615 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.334 0.379 -13.649 1.00 0.00 H new HETATM 0 H12 LNK A 17 -5.663 1.174 -12.772 1.00 0.00 H new