USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.077 9.566 -15.096 1.00 0.00 C HETATM 2 O ACE A 1 -3.933 9.838 -15.456 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.102 9.064 -16.106 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.448 8.073 -15.812 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.949 9.750 -16.137 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.643 9.010 -17.093 1.00 0.00 H new ATOM 7 N ARG A 2 -5.495 9.683 -13.830 1.00 0.00 N ATOM 8 CA ARG A 2 -4.651 10.148 -12.738 1.00 0.00 C ATOM 9 C ARG A 2 -3.747 9.002 -12.270 1.00 0.00 C ATOM 10 O ARG A 2 -3.960 8.422 -11.205 1.00 0.00 O ATOM 11 CB ARG A 2 -5.542 10.711 -11.619 1.00 0.00 C ATOM 12 CG ARG A 2 -4.725 11.465 -10.559 1.00 0.00 C ATOM 13 CD ARG A 2 -5.599 11.946 -9.395 1.00 0.00 C ATOM 14 NE ARG A 2 -6.593 12.942 -9.822 1.00 0.00 N ATOM 15 CZ ARG A 2 -7.889 12.709 -10.099 1.00 0.00 C ATOM 16 NH1 ARG A 2 -8.405 11.472 -10.050 1.00 0.00 N ATOM 17 NH2 ARG A 2 -8.681 13.736 -10.435 1.00 0.00 N ATOM 0 H ARG A 2 -6.445 9.452 -13.538 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.995 10.955 -13.064 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.285 11.382 -12.050 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.087 9.895 -11.144 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.939 10.814 -10.177 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.234 12.321 -11.021 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.110 11.092 -8.950 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.965 12.377 -8.620 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.268 13.904 -9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.812 10.681 -9.798 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.391 11.322 -10.264 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.300 14.681 -10.479 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.665 13.573 -10.647 1.00 0.00 H new ATOM 31 N ALA A 3 -2.734 8.676 -13.081 1.00 0.00 N ATOM 32 CA ALA A 3 -1.779 7.611 -12.811 1.00 0.00 C ATOM 33 C ALA A 3 -0.716 8.095 -11.821 1.00 0.00 C ATOM 34 O ALA A 3 0.444 8.284 -12.184 1.00 0.00 O ATOM 35 CB ALA A 3 -1.167 7.134 -14.132 1.00 0.00 C ATOM 0 H ALA A 3 -2.557 9.160 -13.961 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.283 6.762 -12.349 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.451 6.336 -13.934 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.956 6.760 -14.784 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.658 7.966 -14.619 1.00 0.00 H new ATOM 41 N GLY A 4 -1.123 8.285 -10.561 1.00 0.00 N ATOM 42 CA GLY A 4 -0.244 8.689 -9.474 1.00 0.00 C ATOM 43 C GLY A 4 0.643 7.528 -9.010 1.00 0.00 C ATOM 44 O GLY A 4 0.628 6.459 -9.622 1.00 0.00 O ATOM 0 H GLY A 4 -2.092 8.158 -10.270 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.382 9.519 -9.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.841 9.050 -8.636 1.00 0.00 H new ATOM 48 N PRO A 5 1.411 7.720 -7.922 1.00 0.00 N ATOM 49 CA PRO A 5 2.297 6.713 -7.354 1.00 0.00 C ATOM 50 C PRO A 5 1.478 5.681 -6.565 1.00 0.00 C ATOM 51 O PRO A 5 1.579 5.580 -5.345 1.00 0.00 O ATOM 52 CB PRO A 5 3.276 7.503 -6.479 1.00 0.00 C ATOM 53 CG PRO A 5 2.418 8.667 -5.983 1.00 0.00 C ATOM 54 CD PRO A 5 1.525 8.971 -7.187 1.00 0.00 C ATOM 0 HA PRO A 5 2.839 6.136 -8.103 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.658 6.901 -5.654 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.139 7.849 -7.048 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.833 8.392 -5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.027 9.527 -5.704 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.546 9.327 -6.867 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.961 9.752 -7.810 1.00 0.00 H new ATOM 62 N LEU A 6 0.646 4.930 -7.292 1.00 0.00 N ATOM 63 CA LEU A 6 -0.341 4.000 -6.767 1.00 0.00 C ATOM 64 C LEU A 6 -0.734 3.004 -7.860 1.00 0.00 C ATOM 65 O LEU A 6 -0.923 1.824 -7.573 1.00 0.00 O ATOM 66 CB LEU A 6 -1.559 4.786 -6.257 1.00 0.00 C ATOM 67 CG LEU A 6 -2.691 3.903 -5.703 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.233 3.063 -4.504 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.858 4.800 -5.276 1.00 0.00 C ATOM 0 H LEU A 6 0.648 4.960 -8.312 1.00 0.00 H new ATOM 0 HA LEU A 6 0.076 3.438 -5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.233 5.473 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.953 5.394 -7.072 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.998 3.215 -6.491 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.065 2.456 -4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.413 2.412 -4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.896 3.723 -3.705 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.666 4.183 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.521 5.493 -4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.218 5.363 -6.137 1.00 0.00 H new ATOM 81 N GLN A 7 -0.849 3.476 -9.111 1.00 0.00 N ATOM 82 CA GLN A 7 -1.131 2.640 -10.271 1.00 0.00 C ATOM 83 C GLN A 7 -0.167 1.453 -10.329 1.00 0.00 C ATOM 84 O GLN A 7 -0.606 0.315 -10.458 1.00 0.00 O ATOM 85 CB GLN A 7 -1.066 3.477 -11.565 1.00 0.00 C ATOM 86 CG GLN A 7 -2.439 3.595 -12.240 1.00 0.00 C ATOM 87 CD GLN A 7 -2.981 2.236 -12.685 1.00 0.00 C ATOM 88 OE1 GLN A 7 -2.247 1.438 -13.264 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.261 1.971 -12.396 1.00 0.00 N ATOM 0 H GLN A 7 -0.746 4.465 -9.340 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.142 2.242 -10.177 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.688 4.473 -11.334 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.359 3.020 -12.258 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.144 4.057 -11.549 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.362 4.255 -13.104 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.830 2.667 -11.914 1.00 0.00 H new ATOM 97 N TRP A 8 1.139 1.719 -10.203 1.00 0.00 N ATOM 98 CA TRP A 8 2.177 0.698 -10.224 1.00 0.00 C ATOM 99 C TRP A 8 1.977 -0.351 -9.124 1.00 0.00 C ATOM 100 O TRP A 8 2.116 -1.542 -9.391 1.00 0.00 O ATOM 101 CB TRP A 8 3.561 1.352 -10.153 1.00 0.00 C ATOM 102 CG TRP A 8 3.893 2.083 -8.887 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.541 3.354 -8.596 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.656 1.610 -7.737 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.031 3.707 -7.356 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.736 2.668 -6.784 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.286 0.393 -7.398 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.412 2.529 -5.563 1.00 0.00 C ATOM 109 CZ3 TRP A 8 5.969 0.243 -6.176 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.035 1.309 -5.261 1.00 0.00 C ATOM 0 H TRP A 8 1.502 2.664 -10.082 1.00 0.00 H new ATOM 0 HA TRP A 8 2.104 0.159 -11.169 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.312 0.577 -10.306 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.650 2.052 -10.984 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.961 3.999 -9.240 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.890 4.618 -6.919 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.243 -0.437 -8.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.452 3.351 -4.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.445 -0.697 -5.940 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.564 1.189 -4.327 1.00 0.00 H new ATOM 121 N LEU A 9 1.629 0.078 -7.902 1.00 0.00 N ATOM 122 CA LEU A 9 1.335 -0.834 -6.802 1.00 0.00 C ATOM 123 C LEU A 9 0.132 -1.713 -7.134 1.00 0.00 C ATOM 124 O LEU A 9 0.202 -2.924 -6.964 1.00 0.00 O ATOM 125 CB LEU A 9 1.080 -0.063 -5.498 1.00 0.00 C ATOM 126 CG LEU A 9 2.360 0.458 -4.830 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.984 1.436 -3.712 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.198 -0.684 -4.236 1.00 0.00 C ATOM 0 H LEU A 9 1.545 1.064 -7.655 1.00 0.00 H new ATOM 0 HA LEU A 9 2.207 -1.473 -6.660 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.421 0.780 -5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.554 -0.713 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 9 2.958 0.956 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.890 1.809 -3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.425 2.272 -4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.369 0.924 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.095 -0.274 -3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.611 -1.213 -3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.483 -1.376 -5.028 1.00 0.00 H new ATOM 140 N ALA A 10 -0.966 -1.114 -7.606 1.00 0.00 N ATOM 141 CA ALA A 10 -2.187 -1.832 -7.945 1.00 0.00 C ATOM 142 C ALA A 10 -1.942 -2.874 -9.044 1.00 0.00 C ATOM 143 O ALA A 10 -2.372 -4.020 -8.915 1.00 0.00 O ATOM 144 CB ALA A 10 -3.267 -0.824 -8.337 1.00 0.00 C ATOM 0 H ALA A 10 -1.027 -0.108 -7.763 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.530 -2.389 -7.073 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.184 -1.354 -8.592 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.457 -0.151 -7.501 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.930 -0.246 -9.198 1.00 0.00 H new ATOM 150 N GLU A 11 -1.223 -2.488 -10.105 1.00 0.00 N ATOM 151 CA GLU A 11 -0.788 -3.387 -11.166 1.00 0.00 C ATOM 152 C GLU A 11 0.040 -4.540 -10.594 1.00 0.00 C ATOM 153 O GLU A 11 -0.183 -5.694 -10.955 1.00 0.00 O ATOM 154 CB GLU A 11 0.038 -2.613 -12.203 1.00 0.00 C ATOM 155 CG GLU A 11 -0.832 -1.682 -13.051 1.00 0.00 C ATOM 156 CD GLU A 11 0.027 -0.779 -13.931 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.558 0.213 -13.386 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.146 -1.101 -15.133 1.00 0.00 O ATOM 0 H GLU A 11 -0.925 -1.523 -10.247 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.672 -3.804 -11.649 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.804 -2.029 -11.693 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.555 -3.318 -12.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.502 -2.273 -13.675 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.459 -1.072 -12.400 1.00 0.00 H new ATOM 165 N LYS A 12 0.996 -4.227 -9.711 1.00 0.00 N ATOM 166 CA LYS A 12 1.883 -5.202 -9.093 1.00 0.00 C ATOM 167 C LYS A 12 1.104 -6.195 -8.224 1.00 0.00 C ATOM 168 O LYS A 12 1.390 -7.390 -8.265 1.00 0.00 O ATOM 169 CB LYS A 12 2.985 -4.461 -8.319 1.00 0.00 C ATOM 170 CG LYS A 12 4.063 -5.384 -7.730 1.00 0.00 C ATOM 171 CD LYS A 12 3.803 -5.843 -6.286 1.00 0.00 C ATOM 172 CE LYS A 12 3.928 -4.697 -5.274 1.00 0.00 C ATOM 173 NZ LYS A 12 3.874 -5.200 -3.892 1.00 0.00 N ATOM 0 H LYS A 12 1.172 -3.270 -9.405 1.00 0.00 H new ATOM 0 HA LYS A 12 2.362 -5.804 -9.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.461 -3.741 -8.985 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.527 -3.892 -7.510 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.153 -6.265 -8.365 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.022 -4.867 -7.764 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.804 -6.275 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.509 -6.632 -6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.867 -4.167 -5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.125 -3.978 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.961 -4.403 -3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.967 -5.685 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.656 -5.868 -3.735 1.00 0.00 H new ATOM 187 N TYR A 13 0.117 -5.715 -7.454 1.00 0.00 N ATOM 188 CA TYR A 13 -0.726 -6.549 -6.605 1.00 0.00 C ATOM 189 C TYR A 13 -1.478 -7.581 -7.449 1.00 0.00 C ATOM 190 O TYR A 13 -1.472 -8.765 -7.119 1.00 0.00 O ATOM 191 CB TYR A 13 -1.721 -5.692 -5.807 1.00 0.00 C ATOM 192 CG TYR A 13 -1.166 -4.619 -4.883 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.143 -4.681 -4.361 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.016 -3.568 -4.486 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.588 -3.706 -3.452 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.567 -2.588 -3.586 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.267 -2.664 -3.059 1.00 0.00 C ATOM 198 OH TYR A 13 0.167 -1.726 -2.168 1.00 0.00 O ATOM 0 H TYR A 13 -0.116 -4.723 -7.407 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.081 -7.072 -5.899 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.388 -5.206 -6.519 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.333 -6.365 -5.206 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.805 -5.480 -4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.021 -3.516 -4.877 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.591 -3.758 -3.054 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.220 -1.777 -3.299 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.547 -1.075 -2.004 1.00 0.00 H new ATOM 208 N GLN A 14 -2.107 -7.134 -8.545 1.00 0.00 N ATOM 209 CA GLN A 14 -2.759 -8.022 -9.501 1.00 0.00 C ATOM 210 C GLN A 14 -1.746 -8.969 -10.154 1.00 0.00 C ATOM 211 O GLN A 14 -2.063 -10.130 -10.403 1.00 0.00 O ATOM 212 CB GLN A 14 -3.481 -7.201 -10.575 1.00 0.00 C ATOM 213 CG GLN A 14 -4.679 -6.433 -10.007 1.00 0.00 C ATOM 214 CD GLN A 14 -5.433 -5.711 -11.121 1.00 0.00 C ATOM 215 OE1 GLN A 14 -6.509 -6.150 -11.523 1.00 0.00 O ATOM 216 NE2 GLN A 14 -4.855 -4.615 -11.626 1.00 0.00 N ATOM 0 H GLN A 14 -2.175 -6.146 -8.788 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.489 -8.625 -8.961 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.780 -6.497 -11.024 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.821 -7.865 -11.370 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.350 -7.123 -9.494 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.336 -5.711 -9.266 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.961 -4.293 -11.256 1.00 0.00 H new ATOM 224 N GLY A 15 -0.541 -8.464 -10.441 1.00 0.00 N ATOM 225 CA GLY A 15 0.512 -9.186 -11.133 1.00 0.00 C ATOM 226 C GLY A 15 0.379 -8.984 -12.640 1.00 0.00 C ATOM 227 O GLY A 15 0.384 -9.946 -13.404 1.00 0.00 O ATOM 0 H GLY A 15 -0.272 -7.513 -10.187 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.487 -8.835 -10.795 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.454 -10.248 -10.893 1.00 0.00 H new HETATM 231 N NH2 A 16 0.258 -7.726 -13.074 1.00 0.00 N TER 234 NH2 A 16 HETATM 235 C1 LNK A 17 -4.898 0.688 -12.655 1.00 0.00 C HETATM 236 C2 LNK A 17 -4.603 -0.266 -11.493 1.00 0.00 C HETATM 237 C3 LNK A 17 -5.331 -1.610 -11.605 1.00 0.00 C HETATM 238 C4 LNK A 17 -4.819 -2.449 -12.781 1.00 0.00 C HETATM 239 C5 LNK A 17 -5.406 -3.863 -12.744 1.00 0.00 C HETATM 0 H52 LNK A 17 -6.493 -3.807 -12.802 1.00 0.00 H new HETATM 0 H51 LNK A 17 -5.026 -4.437 -13.589 1.00 0.00 H new HETATM 0 H42 LNK A 17 -5.086 -1.965 -13.721 1.00 0.00 H new HETATM 0 H41 LNK A 17 -3.731 -2.502 -12.748 1.00 0.00 H new HETATM 0 H32 LNK A 17 -5.202 -2.169 -10.678 1.00 0.00 H new HETATM 0 H31 LNK A 17 -6.400 -1.434 -11.725 1.00 0.00 H new HETATM 0 H22 LNK A 17 -3.529 -0.446 -11.445 1.00 0.00 H new HETATM 0 H21 LNK A 17 -4.887 0.215 -10.557 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.588 0.226 -13.592 1.00 0.00 H new HETATM 0 H12 LNK A 17 -5.967 0.898 -12.691 1.00 0.00 H new