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+ -177:sc= 0 (180deg=-0.00813) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 0.861 10.907 -9.222 1.00 0.00 C HETATM 2 O ACE A 3 0.775 10.327 -10.302 1.00 0.00 O HETATM 3 CH3 ACE A 3 1.441 12.314 -9.151 1.00 0.00 C HETATM 0 H1 ACE A 3 0.694 12.995 -8.744 1.00 0.00 H new HETATM 0 H2 ACE A 3 2.320 12.313 -8.507 1.00 0.00 H new HETATM 0 H3 ACE A 3 1.724 12.642 -10.151 1.00 0.00 H new ATOM 7 N ARG A 4 0.469 10.371 -8.060 1.00 0.00 N ATOM 8 CA ARG A 4 -0.112 9.044 -7.911 1.00 0.00 C ATOM 9 C ARG A 4 0.798 7.963 -8.520 1.00 0.00 C ATOM 10 O ARG A 4 0.437 7.353 -9.527 1.00 0.00 O ATOM 11 CB ARG A 4 -1.535 9.040 -8.502 1.00 0.00 C ATOM 12 CG ARG A 4 -2.297 7.762 -8.131 1.00 0.00 C ATOM 13 CD ARG A 4 -3.667 7.702 -8.812 1.00 0.00 C ATOM 14 NE ARG A 4 -4.266 6.369 -8.659 1.00 0.00 N ATOM 15 CZ ARG A 4 -3.940 5.292 -9.394 1.00 0.00 C ATOM 16 NH1 ARG A 4 -3.016 5.369 -10.361 1.00 0.00 N ATOM 17 NH2 ARG A 4 -4.537 4.117 -9.161 1.00 0.00 N ATOM 0 H ARG A 4 0.553 10.869 -7.174 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.192 8.797 -6.852 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.083 9.909 -8.139 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.479 9.129 -9.587 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.709 6.891 -8.419 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.426 7.716 -7.050 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.327 8.454 -8.380 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.563 7.940 -9.871 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.982 6.252 -7.942 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.547 6.255 -10.549 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.781 4.541 -10.909 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.239 4.039 -8.426 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.290 3.300 -9.719 1.00 0.00 H new ATOM 31 N PRO A 5 1.970 7.687 -7.919 1.00 0.00 N ATOM 32 CA PRO A 5 2.871 6.634 -8.366 1.00 0.00 C ATOM 33 C PRO A 5 2.400 5.285 -7.807 1.00 0.00 C ATOM 34 O PRO A 5 3.133 4.611 -7.087 1.00 0.00 O ATOM 35 CB PRO A 5 4.239 7.058 -7.823 1.00 0.00 C ATOM 36 CG PRO A 5 3.872 7.696 -6.484 1.00 0.00 C ATOM 37 CD PRO A 5 2.549 8.401 -6.791 1.00 0.00 C ATOM 0 HA PRO A 5 2.905 6.507 -9.448 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.909 6.207 -7.698 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.739 7.763 -8.486 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.759 6.949 -5.698 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.635 8.398 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.883 8.375 -5.929 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.713 9.451 -7.035 1.00 0.00 H new ATOM 45 N LEU A 6 1.154 4.911 -8.119 1.00 0.00 N ATOM 46 CA LEU A 6 0.525 3.676 -7.675 1.00 0.00 C ATOM 47 C LEU A 6 0.764 2.550 -8.679 1.00 0.00 C ATOM 48 O LEU A 6 1.132 1.453 -8.271 1.00 0.00 O ATOM 49 CB LEU A 6 -0.981 3.899 -7.460 1.00 0.00 C ATOM 50 CG LEU A 6 -1.361 4.435 -6.068 1.00 0.00 C ATOM 51 CD1 LEU A 6 -1.298 3.326 -5.009 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.514 5.633 -5.621 1.00 0.00 C ATOM 0 H LEU A 6 0.543 5.480 -8.705 1.00 0.00 H new ATOM 0 HA LEU A 6 0.975 3.381 -6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.342 4.598 -8.214 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.501 2.955 -7.625 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.388 4.789 -6.162 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.572 3.736 -4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.992 2.529 -5.275 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.286 2.925 -4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.837 5.958 -4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.536 5.342 -5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.638 6.451 -6.330 1.00 0.00 H new ATOM 64 N GLN A 7 0.523 2.806 -9.973 1.00 0.00 N ATOM 65 CA GLN A 7 0.484 1.777 -11.008 1.00 0.00 C ATOM 66 C GLN A 7 1.675 0.821 -11.015 1.00 0.00 C ATOM 67 O GLN A 7 1.449 -0.384 -11.064 1.00 0.00 O ATOM 68 CB GLN A 7 0.252 2.382 -12.401 1.00 0.00 C ATOM 69 CG GLN A 7 -1.117 3.068 -12.533 1.00 0.00 C ATOM 70 CD GLN A 7 -2.263 2.174 -12.057 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.993 2.545 -11.139 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.379 0.978 -12.644 1.00 0.00 N ATOM 0 H GLN A 7 0.348 3.746 -10.329 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.374 1.159 -10.743 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.038 3.107 -12.613 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.333 1.596 -13.151 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.115 3.992 -11.954 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.283 3.345 -13.574 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.748 0.719 -13.402 1.00 0.00 H new ATOM 80 N TRP A 8 2.916 1.321 -10.957 1.00 0.00 N ATOM 81 CA TRP A 8 4.102 0.466 -10.942 1.00 0.00 C ATOM 82 C TRP A 8 4.039 -0.568 -9.807 1.00 0.00 C ATOM 83 O TRP A 8 4.496 -1.697 -9.965 1.00 0.00 O ATOM 84 CB TRP A 8 5.372 1.321 -10.831 1.00 0.00 C ATOM 85 CG TRP A 8 5.640 1.883 -9.469 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.195 3.069 -9.003 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.300 1.234 -8.340 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.523 3.199 -7.670 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.192 2.086 -7.203 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.933 -0.013 -8.149 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.683 1.716 -5.941 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.427 -0.395 -6.889 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.306 0.468 -5.786 1.00 0.00 C ATOM 0 H TRP A 8 3.122 2.319 -10.920 1.00 0.00 H new ATOM 0 HA TRP A 8 4.131 -0.085 -11.882 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.227 0.716 -11.132 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.300 2.146 -11.540 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.662 3.805 -9.586 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.299 4.015 -7.101 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.040 -0.687 -8.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.582 2.384 -5.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.902 -1.357 -6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.691 0.171 -4.822 1.00 0.00 H new ATOM 104 N LEU A 9 3.475 -0.163 -8.662 1.00 0.00 N ATOM 105 CA LEU A 9 3.350 -0.963 -7.457 1.00 0.00 C ATOM 106 C LEU A 9 2.191 -1.946 -7.642 1.00 0.00 C ATOM 107 O LEU A 9 2.366 -3.150 -7.483 1.00 0.00 O ATOM 108 CB LEU A 9 3.139 -0.003 -6.269 1.00 0.00 C ATOM 109 CG LEU A 9 3.720 -0.491 -4.934 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.714 0.668 -3.930 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.919 -1.650 -4.339 1.00 0.00 C ATOM 0 H LEU A 9 3.080 0.771 -8.555 1.00 0.00 H new ATOM 0 HA LEU A 9 4.245 -1.552 -7.257 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.588 0.960 -6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.070 0.167 -6.143 1.00 0.00 H new ATOM 0 HG LEU A 9 4.733 -0.844 -5.129 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.125 0.328 -2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.321 1.487 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.691 1.014 -3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.371 -1.958 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.892 -1.330 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.922 -2.489 -5.034 1.00 0.00 H new ATOM 123 N ALA A 10 1.011 -1.428 -8.003 1.00 0.00 N ATOM 124 CA ALA A 10 -0.216 -2.196 -8.149 1.00 0.00 C ATOM 125 C ALA A 10 -0.083 -3.318 -9.181 1.00 0.00 C ATOM 126 O ALA A 10 -0.511 -4.440 -8.922 1.00 0.00 O ATOM 127 CB ALA A 10 -1.363 -1.253 -8.518 1.00 0.00 C ATOM 0 H ALA A 10 0.887 -0.436 -8.205 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.428 -2.677 -7.194 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.284 -1.826 -8.628 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.490 -0.509 -7.731 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.133 -0.751 -9.458 1.00 0.00 H new ATOM 133 N GLU A 11 0.509 -3.021 -10.345 1.00 0.00 N ATOM 134 CA GLU A 11 0.686 -3.991 -11.418 1.00 0.00 C ATOM 135 C GLU A 11 1.685 -5.092 -11.050 1.00 0.00 C ATOM 136 O GLU A 11 1.650 -6.165 -11.649 1.00 0.00 O ATOM 137 CB GLU A 11 1.064 -3.281 -12.726 1.00 0.00 C ATOM 138 CG GLU A 11 2.531 -2.837 -12.773 1.00 0.00 C ATOM 139 CD GLU A 11 2.787 -1.907 -13.955 1.00 0.00 C ATOM 140 OE1 GLU A 11 2.312 -0.751 -13.887 1.00 0.00 O ATOM 141 OE2 GLU A 11 3.450 -2.367 -14.910 1.00 0.00 O ATOM 0 H GLU A 11 0.878 -2.096 -10.564 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.269 -4.494 -11.571 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.867 -3.949 -13.564 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.423 -2.409 -12.856 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.790 -2.329 -11.844 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.177 -3.712 -12.849 1.00 0.00 H new ATOM 148 N LYS A 12 2.576 -4.829 -10.085 1.00 0.00 N ATOM 149 CA LYS A 12 3.597 -5.770 -9.651 1.00 0.00 C ATOM 150 C LYS A 12 3.046 -6.658 -8.531 1.00 0.00 C ATOM 151 O LYS A 12 3.108 -7.882 -8.629 1.00 0.00 O ATOM 152 CB LYS A 12 4.849 -4.987 -9.227 1.00 0.00 C ATOM 153 CG LYS A 12 6.059 -5.901 -8.993 1.00 0.00 C ATOM 154 CD LYS A 12 7.263 -5.150 -8.403 1.00 0.00 C ATOM 155 CE LYS A 12 7.679 -3.897 -9.185 1.00 0.00 C ATOM 156 NZ LYS A 12 7.951 -4.184 -10.603 1.00 0.00 N ATOM 0 H LYS A 12 2.602 -3.942 -9.582 1.00 0.00 H new ATOM 0 HA LYS A 12 3.881 -6.434 -10.467 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.094 -4.254 -9.996 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.635 -4.431 -8.314 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.774 -6.709 -8.319 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.350 -6.361 -9.937 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.028 -4.862 -7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.112 -5.832 -8.356 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.889 -3.149 -9.114 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.569 -3.466 -8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.277 -3.317 -11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.687 -4.915 -10.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.081 -4.523 -11.062 1.00 0.00 H new ATOM 170 N TYR A 13 2.521 -6.037 -7.468 1.00 0.00 N ATOM 171 CA TYR A 13 2.072 -6.709 -6.257 1.00 0.00 C ATOM 172 C TYR A 13 0.576 -7.016 -6.316 1.00 0.00 C ATOM 173 O TYR A 13 0.182 -8.181 -6.302 1.00 0.00 O ATOM 174 CB TYR A 13 2.390 -5.837 -5.033 1.00 0.00 C ATOM 175 CG TYR A 13 3.863 -5.733 -4.684 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.665 -4.737 -5.272 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.412 -6.574 -3.698 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.992 -4.555 -4.848 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.746 -6.405 -3.288 1.00 0.00 C ATOM 180 CZ TYR A 13 6.533 -5.388 -3.856 1.00 0.00 C ATOM 181 OH TYR A 13 7.821 -5.207 -3.444 1.00 0.00 O ATOM 0 H TYR A 13 2.396 -5.025 -7.432 1.00 0.00 H new ATOM 0 HA TYR A 13 2.603 -7.657 -6.173 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.002 -4.834 -5.210 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.856 -6.238 -4.172 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.259 -4.110 -6.052 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.807 -7.351 -3.255 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.596 -3.774 -5.285 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.166 -7.057 -2.536 1.00 0.00 H new ATOM 0 HH TYR A 13 8.039 -5.866 -2.752 1.00 0.00 H new ATOM 191 N PHE A 14 -0.255 -5.967 -6.339 1.00 0.00 N ATOM 192 CA PHE A 14 -1.699 -6.067 -6.167 1.00 0.00 C ATOM 193 C PHE A 14 -2.404 -6.475 -7.464 1.00 0.00 C ATOM 194 O PHE A 14 -3.174 -5.699 -8.027 1.00 0.00 O ATOM 195 CB PHE A 14 -2.238 -4.741 -5.602 1.00 0.00 C ATOM 196 CG PHE A 14 -1.490 -4.171 -4.405 1.00 0.00 C ATOM 197 CD1 PHE A 14 -0.915 -5.019 -3.436 1.00 0.00 C ATOM 198 CD2 PHE A 14 -1.359 -2.775 -4.267 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.161 -4.479 -2.380 1.00 0.00 C ATOM 200 CE2 PHE A 14 -0.654 -2.234 -3.177 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.045 -3.086 -2.241 1.00 0.00 C ATOM 0 H PHE A 14 0.069 -5.010 -6.481 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.914 -6.861 -5.452 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.226 -3.998 -6.400 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.280 -4.887 -5.318 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.055 -6.088 -3.506 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.802 -2.118 -5.001 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.329 -5.135 -1.676 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.581 -1.163 -3.060 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.512 -2.670 -1.415 1.00 0.00 H new ATOM 211 N GLN A 15 -2.160 -7.713 -7.906 1.00 0.00 N ATOM 212 CA GLN A 15 -2.841 -8.357 -9.022 1.00 0.00 C ATOM 213 C GLN A 15 -3.500 -9.644 -8.523 1.00 0.00 C ATOM 214 O GLN A 15 -3.057 -10.237 -7.541 1.00 0.00 O ATOM 215 CB GLN A 15 -1.834 -8.668 -10.139 1.00 0.00 C ATOM 216 CG GLN A 15 -1.192 -7.413 -10.744 1.00 0.00 C ATOM 217 CD GLN A 15 -2.192 -6.541 -11.503 1.00 0.00 C ATOM 218 OE1 GLN A 15 -2.471 -6.809 -12.671 1.00 0.00 O ATOM 219 NE2 GLN A 15 -2.719 -5.497 -10.849 1.00 0.00 N ATOM 0 H GLN A 15 -1.455 -8.312 -7.477 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.605 -7.692 -9.425 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.050 -9.314 -9.743 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.338 -9.226 -10.928 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.735 -6.825 -9.948 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.391 -7.711 -11.420 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.456 -5.316 -9.880 1.00 0.00 H new HETATM 227 N NH2 A 16 -4.565 -10.081 -9.198 1.00 0.00 N TER 230 NH2 A 16 HETATM 231 C1 LNK A 17 -3.698 -4.583 -11.422 1.00 0.00 C HETATM 232 C2 LNK A 17 -3.006 -3.334 -11.974 1.00 0.00 C HETATM 233 C3 LNK A 17 -4.028 -2.443 -12.692 1.00 0.00 C HETATM 234 C4 LNK A 17 -3.383 -1.164 -13.237 1.00 0.00 C HETATM 235 C5 LNK A 17 -3.254 -0.078 -12.163 1.00 0.00 C HETATM 0 H52 LNK A 17 -2.635 -0.447 -11.345 1.00 0.00 H new HETATM 0 H42 LNK A 17 -2.396 -1.398 -13.635 1.00 0.00 H new HETATM 0 H41 LNK A 17 -3.979 -0.783 -14.066 1.00 0.00 H new HETATM 0 H32 LNK A 17 -4.483 -2.999 -13.512 1.00 0.00 H new HETATM 0 H31 LNK A 17 -4.830 -2.180 -12.002 1.00 0.00 H new HETATM 0 H23 LNK A 17 -4.243 0.177 -11.783 1.00 0.00 H new HETATM 0 H22 LNK A 17 -2.535 -2.780 -11.162 1.00 0.00 H new HETATM 0 H21 LNK A 17 -2.214 -3.622 -12.665 1.00 0.00 H new HETATM 0 H13 LNK A 17 -4.474 -4.287 -10.716 1.00 0.00 H new HETATM 0 H12 LNK A 17 -4.148 -5.142 -12.242 1.00 0.00 H new