USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 134 hydrogens (0 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 Single : A 1 THR N :NH3+ 166:sc= 0.0798 (180deg=0.0187) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0478 USER MOD Single : A 4 LYS NZ :NH3+ -135:sc= -2.33 (180deg=-4.82!) USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= -0.0186 (180deg=-0.203) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.0205 (180deg=-0.276) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 8.612 -3.732 0.440 1.00 0.00 N ATOM 2 CA THR A 1 7.216 -4.097 0.606 1.00 0.00 C ATOM 3 C THR A 1 6.375 -2.858 0.924 1.00 0.00 C ATOM 4 O THR A 1 6.704 -2.096 1.831 1.00 0.00 O ATOM 5 CB THR A 1 7.134 -5.179 1.684 1.00 0.00 C ATOM 6 OG1 THR A 1 7.906 -6.254 1.156 1.00 0.00 O ATOM 7 CG2 THR A 1 5.727 -5.764 1.823 1.00 0.00 C ATOM 0 H1 THR A 1 9.200 -4.590 0.462 1.00 0.00 H new ATOM 0 H2 THR A 1 8.738 -3.249 -0.472 1.00 0.00 H new ATOM 0 H3 THR A 1 8.899 -3.096 1.211 1.00 0.00 H new ATOM 0 HA THR A 1 6.802 -4.505 -0.316 1.00 0.00 H new ATOM 0 HB THR A 1 7.449 -4.762 2.641 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.908 -6.999 1.793 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.725 -6.527 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 1 5.028 -4.971 2.090 1.00 0.00 H new ATOM 0 HG23 THR A 1 5.424 -6.211 0.876 1.00 0.00 H new ATOM 15 N TRP A 2 5.305 -2.697 0.159 1.00 0.00 N ATOM 16 CA TRP A 2 4.415 -1.564 0.348 1.00 0.00 C ATOM 17 C TRP A 2 3.250 -2.020 1.229 1.00 0.00 C ATOM 18 O TRP A 2 3.036 -1.477 2.312 1.00 0.00 O ATOM 19 CB TRP A 2 3.959 -0.995 -0.997 1.00 0.00 C ATOM 20 CG TRP A 2 3.997 -2.005 -2.146 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.068 -2.609 -2.679 1.00 0.00 C ATOM 22 CD2 TRP A 2 2.866 -2.507 -2.887 1.00 0.00 C ATOM 23 NE1 TRP A 2 4.712 -3.460 -3.703 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.330 -3.396 -3.835 1.00 0.00 C ATOM 25 CE3 TRP A 2 1.495 -2.220 -2.761 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.490 -4.071 -4.729 1.00 0.00 C ATOM 27 CZ3 TRP A 2 0.669 -2.902 -3.662 1.00 0.00 C ATOM 28 CH2 TRP A 2 1.120 -3.799 -4.622 1.00 0.00 C ATOM 0 H TRP A 2 5.035 -3.332 -0.592 1.00 0.00 H new ATOM 0 HA TRP A 2 4.933 -0.747 0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.942 -0.616 -0.894 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.591 -0.145 -1.253 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.083 -2.449 -2.348 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.346 -4.032 -4.261 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.110 -1.528 -2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.877 -4.764 -5.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.394 -2.718 -3.607 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.417 -4.285 -5.283 1.00 0.00 H new ATOM 39 N LEU A 3 2.527 -3.013 0.731 1.00 0.00 N ATOM 40 CA LEU A 3 1.389 -3.548 1.460 1.00 0.00 C ATOM 41 C LEU A 3 0.194 -2.607 1.294 1.00 0.00 C ATOM 42 O LEU A 3 -0.867 -2.836 1.874 1.00 0.00 O ATOM 43 CB LEU A 3 1.764 -3.815 2.919 1.00 0.00 C ATOM 44 CG LEU A 3 1.233 -2.810 3.943 1.00 0.00 C ATOM 45 CD1 LEU A 3 -0.153 -3.220 4.445 1.00 0.00 C ATOM 46 CD2 LEU A 3 2.225 -2.621 5.091 1.00 0.00 C ATOM 0 H LEU A 3 2.707 -3.461 -0.168 1.00 0.00 H new ATOM 0 HA LEU A 3 1.094 -4.514 1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.402 -4.806 3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.851 -3.841 2.995 1.00 0.00 H new ATOM 0 HG LEU A 3 1.124 -1.844 3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.508 -2.489 5.172 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.846 -3.262 3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.094 -4.201 4.916 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.823 -1.902 5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.389 -3.576 5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.171 -2.251 4.697 1.00 0.00 H new ATOM 58 N LYS A 4 0.406 -1.567 0.502 1.00 0.00 N ATOM 59 CA LYS A 4 -0.639 -0.589 0.254 1.00 0.00 C ATOM 60 C LYS A 4 -1.694 -1.201 -0.672 1.00 0.00 C ATOM 61 O LYS A 4 -1.685 -0.954 -1.877 1.00 0.00 O ATOM 62 CB LYS A 4 -0.039 0.715 -0.276 1.00 0.00 C ATOM 63 CG LYS A 4 1.133 1.172 0.595 1.00 0.00 C ATOM 64 CD LYS A 4 0.637 1.769 1.914 1.00 0.00 C ATOM 65 CE LYS A 4 1.475 1.271 3.092 1.00 0.00 C ATOM 66 NZ LYS A 4 2.729 2.051 3.203 1.00 0.00 N ATOM 0 H LYS A 4 1.287 -1.380 0.023 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.143 -0.326 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.299 0.573 -1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.805 1.490 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.790 0.327 0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.724 1.913 0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.683 2.857 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.408 1.501 2.068 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.903 1.358 4.016 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.708 0.214 2.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.527 1.404 3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.885 2.584 2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.656 2.714 4.001 1.00 0.00 H new ATOM 80 N LYS A 5 -2.575 -1.987 -0.073 1.00 0.00 N ATOM 81 CA LYS A 5 -3.634 -2.635 -0.828 1.00 0.00 C ATOM 82 C LYS A 5 -4.990 -2.226 -0.252 1.00 0.00 C ATOM 83 O LYS A 5 -5.729 -3.063 0.264 1.00 0.00 O ATOM 84 CB LYS A 5 -3.414 -4.150 -0.866 1.00 0.00 C ATOM 85 CG LYS A 5 -4.322 -4.809 -1.906 1.00 0.00 C ATOM 86 CD LYS A 5 -3.511 -5.677 -2.870 1.00 0.00 C ATOM 87 CE LYS A 5 -3.641 -7.160 -2.515 1.00 0.00 C ATOM 88 NZ LYS A 5 -4.998 -7.653 -2.838 1.00 0.00 N ATOM 0 H LYS A 5 -2.578 -2.190 0.927 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.617 -2.306 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.371 -4.364 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.613 -4.575 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.072 -5.420 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.858 -4.042 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.856 -5.512 -3.891 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.462 -5.382 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.897 -7.738 -3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.438 -7.305 -1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.974 -8.686 -2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.650 -7.405 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.325 -7.215 -3.723 1.00 0.00 H new ATOM 102 N ARG A 6 -5.278 -0.936 -0.360 1.00 0.00 N ATOM 103 CA ARG A 6 -6.533 -0.405 0.143 1.00 0.00 C ATOM 104 C ARG A 6 -6.552 1.119 0.018 1.00 0.00 C ATOM 105 O ARG A 6 -5.905 1.681 -0.865 1.00 0.00 O ATOM 106 CB ARG A 6 -6.746 -0.791 1.609 1.00 0.00 C ATOM 107 CG ARG A 6 -8.204 -1.178 1.867 1.00 0.00 C ATOM 108 CD ARG A 6 -8.446 -1.440 3.355 1.00 0.00 C ATOM 109 NE ARG A 6 -8.444 -2.897 3.619 1.00 0.00 N ATOM 110 CZ ARG A 6 -9.513 -3.690 3.458 1.00 0.00 C ATOM 111 NH1 ARG A 6 -10.673 -3.173 3.032 1.00 0.00 N ATOM 112 NH2 ARG A 6 -9.419 -5.001 3.721 1.00 0.00 N ATOM 0 H ARG A 6 -4.663 -0.244 -0.788 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.338 -0.833 -0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.093 -1.625 1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.468 0.043 2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.862 -0.380 1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.455 -2.069 1.292 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.672 -0.953 3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.400 -1.008 3.658 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.576 -3.324 3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.743 -2.176 2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.486 -3.777 2.910 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.535 -5.394 4.043 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.232 -5.605 3.599 1.00 0.00 H new ATOM 126 N ARG A 7 -7.302 1.746 0.913 1.00 0.00 N ATOM 127 CA ARG A 7 -7.414 3.195 0.912 1.00 0.00 C ATOM 128 C ARG A 7 -6.030 3.834 0.790 1.00 0.00 C ATOM 129 O ARG A 7 -5.908 4.981 0.360 1.00 0.00 O ATOM 130 CB ARG A 7 -8.088 3.695 2.192 1.00 0.00 C ATOM 131 CG ARG A 7 -9.161 4.738 1.874 1.00 0.00 C ATOM 132 CD ARG A 7 -9.323 5.727 3.030 1.00 0.00 C ATOM 133 NE ARG A 7 -10.527 6.562 2.818 1.00 0.00 N ATOM 134 CZ ARG A 7 -11.115 7.290 3.776 1.00 0.00 C ATOM 135 NH1 ARG A 7 -10.615 7.292 5.019 1.00 0.00 N ATOM 136 NH2 ARG A 7 -12.204 8.018 3.492 1.00 0.00 N ATOM 0 H ARG A 7 -7.838 1.277 1.643 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.026 3.480 0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.537 2.856 2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.340 4.128 2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.892 5.276 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -10.111 4.240 1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.407 5.186 3.973 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.439 6.361 3.104 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.934 6.584 1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.786 6.739 5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.063 7.847 5.748 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.585 8.018 2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.652 8.572 4.222 1.00 0.00 H new ATOM 150 N TRP A 8 -5.021 3.065 1.174 1.00 0.00 N ATOM 151 CA TRP A 8 -3.650 3.544 1.112 1.00 0.00 C ATOM 152 C TRP A 8 -3.200 3.499 -0.349 1.00 0.00 C ATOM 153 O TRP A 8 -3.205 4.519 -1.035 1.00 0.00 O ATOM 154 CB TRP A 8 -2.745 2.733 2.042 1.00 0.00 C ATOM 155 CG TRP A 8 -3.057 2.916 3.528 1.00 0.00 C ATOM 156 CD1 TRP A 8 -2.657 3.903 4.340 1.00 0.00 C ATOM 157 CD2 TRP A 8 -3.856 2.042 4.353 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.137 3.731 5.623 1.00 0.00 N ATOM 159 CE2 TRP A 8 -3.891 2.563 5.631 1.00 0.00 C ATOM 160 CE3 TRP A 8 -4.529 0.850 4.030 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -4.583 1.959 6.687 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -5.217 0.259 5.097 1.00 0.00 C ATOM 163 CH2 TRP A 8 -5.261 0.771 6.389 1.00 0.00 C ATOM 0 H TRP A 8 -5.125 2.114 1.529 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.583 4.573 1.465 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.835 1.676 1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.708 3.016 1.861 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.036 4.731 4.030 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.969 4.347 6.418 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.516 0.424 3.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.593 2.387 7.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.751 -0.659 4.903 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -5.815 0.255 7.159 1.00 0.00 H new ATOM 174 N LYS A 9 -2.822 2.305 -0.783 1.00 0.00 N ATOM 175 CA LYS A 9 -2.369 2.114 -2.150 1.00 0.00 C ATOM 176 C LYS A 9 -1.515 3.311 -2.572 1.00 0.00 C ATOM 177 O LYS A 9 -2.026 4.268 -3.151 1.00 0.00 O ATOM 178 CB LYS A 9 -3.558 1.849 -3.075 1.00 0.00 C ATOM 179 CG LYS A 9 -3.190 2.130 -4.534 1.00 0.00 C ATOM 180 CD LYS A 9 -3.873 3.404 -5.036 1.00 0.00 C ATOM 181 CE LYS A 9 -2.981 4.147 -6.033 1.00 0.00 C ATOM 182 NZ LYS A 9 -3.795 5.023 -6.904 1.00 0.00 N ATOM 0 H LYS A 9 -2.820 1.460 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.735 1.230 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.881 0.813 -2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.399 2.477 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.109 2.232 -4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.485 1.285 -5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.821 3.150 -5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.102 4.055 -4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.243 4.743 -5.496 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.430 3.430 -6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.174 5.520 -7.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.483 4.447 -7.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.301 5.719 -6.320 1.00 0.00 H new ATOM 196 N LYS A 10 -0.229 3.219 -2.264 1.00 0.00 N ATOM 197 CA LYS A 10 0.700 4.282 -2.605 1.00 0.00 C ATOM 198 C LYS A 10 2.084 3.682 -2.860 1.00 0.00 C ATOM 199 O LYS A 10 2.494 3.527 -4.009 1.00 0.00 O ATOM 200 CB LYS A 10 0.690 5.368 -1.527 1.00 0.00 C ATOM 201 CG LYS A 10 1.075 6.727 -2.114 1.00 0.00 C ATOM 202 CD LYS A 10 0.227 7.847 -1.506 1.00 0.00 C ATOM 203 CE LYS A 10 0.825 8.332 -0.184 1.00 0.00 C ATOM 204 NZ LYS A 10 -0.241 8.542 0.821 1.00 0.00 N ATOM 0 H LYS A 10 0.191 2.424 -1.782 1.00 0.00 H new ATOM 0 HA LYS A 10 0.392 4.776 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.301 5.430 -1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.385 5.102 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.131 6.922 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.941 6.711 -3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.161 8.679 -2.207 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.789 7.489 -1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.544 7.601 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.370 9.262 -0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.182 8.871 1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.912 9.256 0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.744 7.647 0.986 1.00 0.00 H new ATOM 218 N ALA A 11 2.764 3.360 -1.769 1.00 0.00 N ATOM 219 CA ALA A 11 4.094 2.781 -1.861 1.00 0.00 C ATOM 220 C ALA A 11 4.830 2.992 -0.536 1.00 0.00 C ATOM 221 O ALA A 11 4.454 3.855 0.256 1.00 0.00 O ATOM 222 CB ALA A 11 4.839 3.398 -3.047 1.00 0.00 C ATOM 0 H ALA A 11 2.419 3.489 -0.818 1.00 0.00 H new ATOM 0 HA ALA A 11 4.034 1.707 -2.037 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.836 2.964 -3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.290 3.195 -3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.921 4.475 -2.904 1.00 0.00 H new ATOM 228 N LYS A 12 5.864 2.190 -0.337 1.00 0.00 N ATOM 229 CA LYS A 12 6.656 2.277 0.878 1.00 0.00 C ATOM 230 C LYS A 12 7.685 1.145 0.895 1.00 0.00 C ATOM 231 O LYS A 12 7.625 0.179 1.656 1.00 0.00 O ATOM 232 CB LYS A 12 5.748 2.302 2.110 1.00 0.00 C ATOM 233 CG LYS A 12 6.007 3.548 2.958 1.00 0.00 C ATOM 234 CD LYS A 12 5.514 3.348 4.391 1.00 0.00 C ATOM 235 CE LYS A 12 6.544 2.581 5.223 1.00 0.00 C ATOM 236 NZ LYS A 12 7.718 3.436 5.511 1.00 0.00 N ATOM 0 H LYS A 12 6.173 1.476 -0.997 1.00 0.00 H new ATOM 0 HA LYS A 12 7.213 3.214 0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.704 2.282 1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.918 1.408 2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.074 3.772 2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.504 4.406 2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.319 4.317 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.570 2.803 4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.091 2.248 6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.861 1.687 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.245 3.043 6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.337 3.469 4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.398 4.398 5.743 1.00 0.00 H new