USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 C5 :(H bumps) USER MOD NoAdj-H: A 15 GLNHE22 : A 15 GLN NE2 : A 17 LNK C1 :(H bumps) USER MOD NoAdj-H: A 17 LNK H51 : A 17 LNK C5 : A 7 GLN NE2 :(H bumps) USER MOD NoAdj-H: A 17 LNK H11 : A 17 LNK C1 : A 15 GLN NE2 :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0302) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 1.928 10.808 -4.593 1.00 0.00 C HETATM 2 O ACE A 3 2.000 10.489 -3.408 1.00 0.00 O HETATM 3 CH3 ACE A 3 2.339 12.205 -5.042 1.00 0.00 C HETATM 0 H1 ACE A 3 3.154 12.131 -5.762 1.00 0.00 H new HETATM 0 H2 ACE A 3 1.488 12.703 -5.507 1.00 0.00 H new HETATM 0 H3 ACE A 3 2.670 12.782 -4.178 1.00 0.00 H new ATOM 7 N ARG A 4 1.498 9.979 -5.551 1.00 0.00 N ATOM 8 CA ARG A 4 1.067 8.608 -5.308 1.00 0.00 C ATOM 9 C ARG A 4 1.287 7.755 -6.566 1.00 0.00 C ATOM 10 O ARG A 4 0.322 7.408 -7.247 1.00 0.00 O ATOM 11 CB ARG A 4 -0.396 8.592 -4.834 1.00 0.00 C ATOM 12 CG ARG A 4 -1.341 9.431 -5.711 1.00 0.00 C ATOM 13 CD ARG A 4 -2.695 8.737 -5.880 1.00 0.00 C ATOM 14 NE ARG A 4 -2.565 7.545 -6.729 1.00 0.00 N ATOM 15 CZ ARG A 4 -3.579 6.747 -7.096 1.00 0.00 C ATOM 16 NH1 ARG A 4 -4.827 6.985 -6.669 1.00 0.00 N ATOM 17 NH2 ARG A 4 -3.338 5.702 -7.899 1.00 0.00 N ATOM 0 H ARG A 4 1.441 10.252 -6.532 1.00 0.00 H new ATOM 0 HA ARG A 4 1.668 8.168 -4.512 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.751 7.562 -4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.441 8.963 -3.810 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.486 10.413 -5.260 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.887 9.593 -6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.088 8.453 -4.904 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.411 9.429 -6.323 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.632 7.306 -7.065 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.014 7.780 -6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.590 6.371 -6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.390 5.518 -8.226 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.103 5.090 -8.183 1.00 0.00 H new ATOM 31 N PRO A 5 2.543 7.396 -6.888 1.00 0.00 N ATOM 32 CA PRO A 5 2.875 6.591 -8.055 1.00 0.00 C ATOM 33 C PRO A 5 2.580 5.113 -7.779 1.00 0.00 C ATOM 34 O PRO A 5 3.491 4.298 -7.658 1.00 0.00 O ATOM 35 CB PRO A 5 4.362 6.868 -8.304 1.00 0.00 C ATOM 36 CG PRO A 5 4.904 7.078 -6.891 1.00 0.00 C ATOM 37 CD PRO A 5 3.755 7.809 -6.194 1.00 0.00 C ATOM 0 HA PRO A 5 2.284 6.840 -8.936 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.851 6.033 -8.806 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.511 7.748 -8.930 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.137 6.132 -6.402 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.819 7.670 -6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.709 7.547 -5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.888 8.889 -6.249 1.00 0.00 H new ATOM 45 N LEU A 6 1.291 4.769 -7.681 1.00 0.00 N ATOM 46 CA LEU A 6 0.823 3.412 -7.426 1.00 0.00 C ATOM 47 C LEU A 6 0.596 2.628 -8.725 1.00 0.00 C ATOM 48 O LEU A 6 0.225 1.458 -8.663 1.00 0.00 O ATOM 49 CB LEU A 6 -0.463 3.458 -6.588 1.00 0.00 C ATOM 50 CG LEU A 6 -0.339 4.283 -5.294 1.00 0.00 C ATOM 51 CD1 LEU A 6 -1.671 4.240 -4.539 1.00 0.00 C ATOM 52 CD2 LEU A 6 0.773 3.758 -4.378 1.00 0.00 C ATOM 0 H LEU A 6 0.532 5.444 -7.780 1.00 0.00 H new ATOM 0 HA LEU A 6 1.599 2.887 -6.870 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.266 3.874 -7.196 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.753 2.439 -6.331 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.085 5.305 -5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.588 4.823 -3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.458 4.659 -5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.916 3.207 -4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.823 4.371 -3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.560 2.725 -4.102 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.728 3.804 -4.902 1.00 0.00 H new ATOM 64 N GLN A 7 0.797 3.256 -9.894 1.00 0.00 N ATOM 65 CA GLN A 7 0.491 2.674 -11.194 1.00 0.00 C ATOM 66 C GLN A 7 1.305 1.399 -11.427 1.00 0.00 C ATOM 67 O GLN A 7 0.730 0.322 -11.573 1.00 0.00 O ATOM 68 CB GLN A 7 0.735 3.724 -12.290 1.00 0.00 C ATOM 69 CG GLN A 7 0.378 3.232 -13.700 1.00 0.00 C ATOM 70 CD GLN A 7 -1.118 2.972 -13.861 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.863 3.876 -14.233 1.00 0.00 O ATOM 72 NE2 GLN A 7 -1.556 1.740 -13.579 1.00 0.00 N ATOM 0 H GLN A 7 1.184 4.198 -9.955 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.559 2.383 -11.226 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.149 4.615 -12.065 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.784 4.020 -12.272 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.697 3.973 -14.433 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.929 2.316 -13.913 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.899 1.022 -13.274 1.00 0.00 H new ATOM 80 N TRP A 8 2.637 1.531 -11.451 1.00 0.00 N ATOM 81 CA TRP A 8 3.577 0.423 -11.580 1.00 0.00 C ATOM 82 C TRP A 8 3.454 -0.537 -10.393 1.00 0.00 C ATOM 83 O TRP A 8 3.561 -1.751 -10.556 1.00 0.00 O ATOM 84 CB TRP A 8 5.006 0.979 -11.683 1.00 0.00 C ATOM 85 CG TRP A 8 5.514 1.683 -10.458 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.352 2.995 -10.178 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.174 1.109 -9.289 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.841 3.269 -8.918 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.336 2.133 -8.313 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.607 -0.187 -8.935 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.884 1.883 -7.045 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.175 -0.446 -7.674 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.318 0.586 -6.730 1.00 0.00 C ATOM 0 H TRP A 8 3.098 2.438 -11.379 1.00 0.00 H new ATOM 0 HA TRP A 8 3.344 -0.139 -12.485 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.682 0.156 -11.915 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.048 1.672 -12.523 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.906 3.721 -10.842 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.837 4.194 -8.488 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.500 -0.994 -9.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.971 2.679 -6.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.504 -1.445 -7.429 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.760 0.381 -5.766 1.00 0.00 H new ATOM 104 N LEU A 9 3.247 0.030 -9.199 1.00 0.00 N ATOM 105 CA LEU A 9 3.212 -0.671 -7.926 1.00 0.00 C ATOM 106 C LEU A 9 2.120 -1.742 -7.954 1.00 0.00 C ATOM 107 O LEU A 9 2.371 -2.897 -7.614 1.00 0.00 O ATOM 108 CB LEU A 9 3.002 0.372 -6.812 1.00 0.00 C ATOM 109 CG LEU A 9 3.794 0.091 -5.527 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.652 1.276 -4.567 1.00 0.00 C ATOM 111 CD2 LEU A 9 3.335 -1.189 -4.833 1.00 0.00 C ATOM 0 H LEU A 9 3.094 1.033 -9.097 1.00 0.00 H new ATOM 0 HA LEU A 9 4.149 -1.192 -7.732 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.284 1.354 -7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.941 0.418 -6.568 1.00 0.00 H new ATOM 0 HG LEU A 9 4.838 -0.045 -5.808 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.215 1.075 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.040 2.177 -5.042 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.600 1.420 -4.320 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.925 -1.345 -3.930 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.281 -1.101 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.471 -2.036 -5.505 1.00 0.00 H new ATOM 123 N ALA A 10 0.922 -1.357 -8.412 1.00 0.00 N ATOM 124 CA ALA A 10 -0.230 -2.233 -8.550 1.00 0.00 C ATOM 125 C ALA A 10 0.055 -3.449 -9.431 1.00 0.00 C ATOM 126 O ALA A 10 -0.431 -4.535 -9.126 1.00 0.00 O ATOM 127 CB ALA A 10 -1.415 -1.437 -9.103 1.00 0.00 C ATOM 0 H ALA A 10 0.730 -0.398 -8.703 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.471 -2.617 -7.559 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.278 -2.094 -9.206 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.658 -0.624 -8.419 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.154 -1.025 -10.078 1.00 0.00 H new ATOM 133 N GLU A 11 0.832 -3.278 -10.510 1.00 0.00 N ATOM 134 CA GLU A 11 1.135 -4.361 -11.439 1.00 0.00 C ATOM 135 C GLU A 11 1.877 -5.492 -10.729 1.00 0.00 C ATOM 136 O GLU A 11 1.609 -6.665 -10.981 1.00 0.00 O ATOM 137 CB GLU A 11 1.965 -3.868 -12.637 1.00 0.00 C ATOM 138 CG GLU A 11 1.398 -2.620 -13.323 1.00 0.00 C ATOM 139 CD GLU A 11 -0.099 -2.730 -13.590 1.00 0.00 C ATOM 140 OE1 GLU A 11 -0.452 -3.276 -14.658 1.00 0.00 O ATOM 141 OE2 GLU A 11 -0.864 -2.269 -12.716 1.00 0.00 O ATOM 0 H GLU A 11 1.263 -2.387 -10.757 1.00 0.00 H new ATOM 0 HA GLU A 11 0.183 -4.737 -11.815 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.979 -3.654 -12.299 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.036 -4.671 -13.370 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.589 -1.747 -12.698 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.921 -2.458 -14.266 1.00 0.00 H new ATOM 148 N LYS A 12 2.820 -5.124 -9.856 1.00 0.00 N ATOM 149 CA LYS A 12 3.692 -6.053 -9.161 1.00 0.00 C ATOM 150 C LYS A 12 2.994 -6.650 -7.937 1.00 0.00 C ATOM 151 O LYS A 12 2.999 -7.866 -7.758 1.00 0.00 O ATOM 152 CB LYS A 12 4.984 -5.330 -8.760 1.00 0.00 C ATOM 153 CG LYS A 12 5.757 -4.835 -9.989 1.00 0.00 C ATOM 154 CD LYS A 12 7.068 -4.169 -9.554 1.00 0.00 C ATOM 155 CE LYS A 12 7.798 -3.529 -10.740 1.00 0.00 C ATOM 156 NZ LYS A 12 8.207 -4.527 -11.741 1.00 0.00 N ATOM 0 H LYS A 12 2.996 -4.149 -9.613 1.00 0.00 H new ATOM 0 HA LYS A 12 3.938 -6.879 -9.828 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.744 -4.485 -8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.614 -6.004 -8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.968 -5.671 -10.656 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.148 -4.126 -10.550 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.858 -3.408 -8.802 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.715 -4.910 -9.085 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.148 -2.790 -11.209 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.678 -2.996 -10.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.756 -4.061 -12.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.793 -5.256 -11.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.362 -4.971 -12.154 1.00 0.00 H new ATOM 170 N TYR A 13 2.433 -5.792 -7.076 1.00 0.00 N ATOM 171 CA TYR A 13 1.922 -6.185 -5.770 1.00 0.00 C ATOM 172 C TYR A 13 0.531 -6.803 -5.897 1.00 0.00 C ATOM 173 O TYR A 13 0.336 -7.964 -5.542 1.00 0.00 O ATOM 174 CB TYR A 13 1.885 -4.973 -4.823 1.00 0.00 C ATOM 175 CG TYR A 13 3.194 -4.583 -4.149 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.422 -4.614 -4.841 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.165 -4.118 -2.819 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.603 -4.183 -4.213 1.00 0.00 C ATOM 179 CE2 TYR A 13 4.351 -3.714 -2.182 1.00 0.00 C ATOM 180 CZ TYR A 13 5.569 -3.734 -2.882 1.00 0.00 C ATOM 181 OH TYR A 13 6.713 -3.315 -2.270 1.00 0.00 O ATOM 0 H TYR A 13 2.323 -4.798 -7.274 1.00 0.00 H new ATOM 0 HA TYR A 13 2.593 -6.935 -5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.525 -4.113 -5.387 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.149 -5.174 -4.044 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.455 -4.971 -5.860 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.227 -4.072 -2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.538 -4.197 -4.754 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.326 -3.388 -1.153 1.00 0.00 H new ATOM 0 HH TYR A 13 6.510 -3.037 -1.352 1.00 0.00 H new ATOM 191 N PHE A 14 -0.443 -6.010 -6.355 1.00 0.00 N ATOM 192 CA PHE A 14 -1.852 -6.382 -6.324 1.00 0.00 C ATOM 193 C PHE A 14 -2.174 -7.386 -7.431 1.00 0.00 C ATOM 194 O PHE A 14 -2.800 -8.412 -7.173 1.00 0.00 O ATOM 195 CB PHE A 14 -2.733 -5.125 -6.426 1.00 0.00 C ATOM 196 CG PHE A 14 -2.363 -3.959 -5.519 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.722 -4.167 -4.280 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.605 -2.642 -5.957 1.00 0.00 C ATOM 199 CE1 PHE A 14 -1.233 -3.073 -3.545 1.00 0.00 C ATOM 200 CE2 PHE A 14 -2.112 -1.548 -5.225 1.00 0.00 C ATOM 201 CZ PHE A 14 -1.420 -1.764 -4.022 1.00 0.00 C ATOM 0 H PHE A 14 -0.270 -5.089 -6.758 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.067 -6.869 -5.373 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.709 -4.775 -7.458 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.762 -5.412 -6.210 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.607 -5.169 -3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.172 -2.472 -6.860 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.713 -3.238 -2.613 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.265 -0.542 -5.587 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.032 -0.925 -3.464 1.00 0.00 H new ATOM 211 N GLN A 15 -1.746 -7.082 -8.661 1.00 0.00 N ATOM 212 CA GLN A 15 -1.938 -7.930 -9.828 1.00 0.00 C ATOM 213 C GLN A 15 -0.780 -8.926 -9.939 1.00 0.00 C ATOM 214 O GLN A 15 0.241 -8.791 -9.268 1.00 0.00 O ATOM 215 CB GLN A 15 -2.038 -7.058 -11.087 1.00 0.00 C ATOM 216 CG GLN A 15 -3.199 -6.055 -11.004 1.00 0.00 C ATOM 217 CD GLN A 15 -3.263 -5.129 -12.218 1.00 0.00 C ATOM 218 OE1 GLN A 15 -2.601 -5.364 -13.227 1.00 0.00 O ATOM 219 NE2 GLN A 15 -4.066 -4.065 -12.100 1.00 0.00 N ATOM 0 H GLN A 15 -1.246 -6.218 -8.871 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.865 -8.494 -9.726 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.102 -6.518 -11.229 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.173 -7.697 -11.960 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.139 -6.600 -10.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.093 -5.456 -10.100 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.594 -3.917 -11.240 1.00 0.00 H new HETATM 227 N NH2 A 16 -0.941 -9.941 -10.791 1.00 0.00 N TER 230 NH2 A 16 HETATM 231 C1 LNK A 17 -4.205 -3.032 -13.109 1.00 0.00 C HETATM 232 C2 LNK A 17 -4.827 -1.793 -12.455 1.00 0.00 C HETATM 233 C3 LNK A 17 -4.600 -0.506 -13.254 1.00 0.00 C HETATM 234 C4 LNK A 17 -3.122 -0.096 -13.238 1.00 0.00 C HETATM 235 C5 LNK A 17 -2.960 1.366 -13.645 1.00 0.00 C HETATM 0 H52 LNK A 17 -3.508 2.001 -12.948 1.00 0.00 H new HETATM 0 H42 LNK A 17 -2.709 -0.248 -12.241 1.00 0.00 H new HETATM 0 H41 LNK A 17 -2.556 -0.732 -13.918 1.00 0.00 H new HETATM 0 H32 LNK A 17 -4.929 -0.651 -14.283 1.00 0.00 H new HETATM 0 H31 LNK A 17 -5.207 0.297 -12.836 1.00 0.00 H new HETATM 0 H23 LNK A 17 -3.353 1.509 -14.652 1.00 0.00 H new HETATM 0 H22 LNK A 17 -5.898 -1.954 -12.335 1.00 0.00 H new HETATM 0 H21 LNK A 17 -4.409 -1.670 -11.456 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.640 -3.179 -14.097 1.00 0.00 H new HETATM 0 H12 LNK A 17 -3.128 -2.891 -13.204 1.00 0.00 H new