USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 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+ 163:sc= -0.0744 (180deg=-0.805) USER MOD Single : A 1 THR OG1 : rot -68:sc= 1.11 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 7.504 -2.886 1.111 1.00 0.00 N ATOM 2 CA THR A 1 6.407 -3.135 2.029 1.00 0.00 C ATOM 3 C THR A 1 5.257 -2.161 1.765 1.00 0.00 C ATOM 4 O THR A 1 4.522 -1.797 2.682 1.00 0.00 O ATOM 5 CB THR A 1 6.955 -3.054 3.455 1.00 0.00 C ATOM 6 OG1 THR A 1 5.791 -3.059 4.277 1.00 0.00 O ATOM 7 CG2 THR A 1 7.615 -1.706 3.753 1.00 0.00 C ATOM 0 H1 THR A 1 8.368 -3.338 1.472 1.00 0.00 H new ATOM 0 H2 THR A 1 7.271 -3.280 0.177 1.00 0.00 H new ATOM 0 H3 THR A 1 7.659 -1.861 1.026 1.00 0.00 H new ATOM 0 HA THR A 1 5.988 -4.131 1.882 1.00 0.00 H new ATOM 0 HB THR A 1 7.678 -3.855 3.611 1.00 0.00 H new ATOM 0 HG1 THR A 1 5.295 -2.224 4.147 1.00 0.00 H new ATOM 0 HG21 THR A 1 7.987 -1.701 4.778 1.00 0.00 H new ATOM 0 HG22 THR A 1 8.445 -1.547 3.065 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.884 -0.907 3.629 1.00 0.00 H new ATOM 15 N TRP A 2 5.138 -1.764 0.506 1.00 0.00 N ATOM 16 CA TRP A 2 4.091 -0.839 0.109 1.00 0.00 C ATOM 17 C TRP A 2 2.741 -1.490 0.420 1.00 0.00 C ATOM 18 O TRP A 2 1.977 -0.981 1.239 1.00 0.00 O ATOM 19 CB TRP A 2 4.238 -0.442 -1.361 1.00 0.00 C ATOM 20 CG TRP A 2 4.413 -1.629 -2.311 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.517 -2.357 -2.526 1.00 0.00 C ATOM 22 CD2 TRP A 2 3.404 -2.197 -3.172 1.00 0.00 C ATOM 23 NE1 TRP A 2 5.293 -3.350 -3.459 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.968 -3.250 -3.863 1.00 0.00 C ATOM 25 CE3 TRP A 2 2.058 -1.835 -3.359 1.00 0.00 C ATOM 26 CZ2 TRP A 2 3.260 -4.026 -4.789 1.00 0.00 C ATOM 27 CZ3 TRP A 2 1.364 -2.620 -4.288 1.00 0.00 C ATOM 28 CH2 TRP A 2 1.918 -3.683 -4.992 1.00 0.00 C ATOM 0 H TRP A 2 5.750 -2.066 -0.252 1.00 0.00 H new ATOM 0 HA TRP A 2 4.166 0.092 0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.358 0.126 -1.663 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.096 0.222 -1.463 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.463 -2.188 -2.032 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.975 -4.032 -3.791 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.596 -1.016 -2.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.724 -4.845 -5.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.326 -2.383 -4.470 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.316 -4.242 -5.693 1.00 0.00 H new ATOM 39 N LEU A 3 2.489 -2.605 -0.250 1.00 0.00 N ATOM 40 CA LEU A 3 1.246 -3.331 -0.056 1.00 0.00 C ATOM 41 C LEU A 3 0.067 -2.410 -0.377 1.00 0.00 C ATOM 42 O LEU A 3 0.225 -1.191 -0.437 1.00 0.00 O ATOM 43 CB LEU A 3 1.191 -3.932 1.350 1.00 0.00 C ATOM 44 CG LEU A 3 1.556 -5.414 1.461 1.00 0.00 C ATOM 45 CD1 LEU A 3 2.065 -5.750 2.864 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.378 -6.300 1.051 1.00 0.00 C ATOM 0 H LEU A 3 3.125 -3.023 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 3 1.187 -4.176 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.863 -3.364 1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.183 -3.796 1.743 1.00 0.00 H new ATOM 0 HG LEU A 3 2.370 -5.619 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.317 -6.809 2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.952 -5.155 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.289 -5.526 3.596 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.663 -7.348 1.139 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.472 -6.100 1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.102 -6.084 0.019 1.00 0.00 H new ATOM 58 N LYS A 4 -1.087 -3.027 -0.577 1.00 0.00 N ATOM 59 CA LYS A 4 -2.292 -2.278 -0.890 1.00 0.00 C ATOM 60 C LYS A 4 -3.485 -2.914 -0.173 1.00 0.00 C ATOM 61 O LYS A 4 -3.374 -3.321 0.983 1.00 0.00 O ATOM 62 CB LYS A 4 -2.475 -2.166 -2.405 1.00 0.00 C ATOM 63 CG LYS A 4 -2.671 -3.546 -3.037 1.00 0.00 C ATOM 64 CD LYS A 4 -3.184 -3.423 -4.473 1.00 0.00 C ATOM 65 CE LYS A 4 -4.185 -4.535 -4.795 1.00 0.00 C ATOM 66 NZ LYS A 4 -3.859 -5.166 -6.093 1.00 0.00 N ATOM 0 H LYS A 4 -1.214 -4.038 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.209 -1.254 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.336 -1.535 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.604 -1.681 -2.845 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.727 -4.091 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.378 -4.125 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.658 -2.451 -4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.346 -3.471 -5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.170 -5.286 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.195 -4.126 -4.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.548 -5.918 -6.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.896 -4.450 -6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.903 -5.574 -6.050 1.00 0.00 H new ATOM 80 N LYS A 5 -4.598 -2.980 -0.887 1.00 0.00 N ATOM 81 CA LYS A 5 -5.811 -3.559 -0.333 1.00 0.00 C ATOM 82 C LYS A 5 -6.419 -2.586 0.680 1.00 0.00 C ATOM 83 O LYS A 5 -7.015 -3.008 1.669 1.00 0.00 O ATOM 84 CB LYS A 5 -5.526 -4.948 0.242 1.00 0.00 C ATOM 85 CG LYS A 5 -6.187 -6.038 -0.604 1.00 0.00 C ATOM 86 CD LYS A 5 -5.251 -6.512 -1.718 1.00 0.00 C ATOM 87 CE LYS A 5 -5.414 -8.012 -1.969 1.00 0.00 C ATOM 88 NZ LYS A 5 -6.232 -8.249 -3.180 1.00 0.00 N ATOM 0 H LYS A 5 -4.686 -2.642 -1.845 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.554 -3.709 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.450 -5.116 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.895 -5.004 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.458 -6.881 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.111 -5.656 -1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.462 -5.961 -2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.218 -6.295 -1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.435 -8.475 -2.088 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.886 -8.482 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.333 -9.272 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.172 -7.824 -3.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.766 -7.818 -4.004 1.00 0.00 H new ATOM 102 N ARG A 6 -6.247 -1.304 0.396 1.00 0.00 N ATOM 103 CA ARG A 6 -6.771 -0.269 1.270 1.00 0.00 C ATOM 104 C ARG A 6 -6.171 1.091 0.903 1.00 0.00 C ATOM 105 O ARG A 6 -5.629 1.259 -0.188 1.00 0.00 O ATOM 106 CB ARG A 6 -6.461 -0.576 2.737 1.00 0.00 C ATOM 107 CG ARG A 6 -7.748 -0.694 3.557 1.00 0.00 C ATOM 108 CD ARG A 6 -7.722 0.256 4.756 1.00 0.00 C ATOM 109 NE ARG A 6 -9.098 0.483 5.252 1.00 0.00 N ATOM 110 CZ ARG A 6 -9.410 1.328 6.244 1.00 0.00 C ATOM 111 NH1 ARG A 6 -8.446 2.033 6.851 1.00 0.00 N ATOM 112 NH2 ARG A 6 -10.686 1.470 6.627 1.00 0.00 N ATOM 0 H ARG A 6 -5.752 -0.958 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.853 -0.241 1.137 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.895 -1.505 2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.832 0.212 3.152 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.608 -0.466 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.870 -1.720 3.904 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.105 -0.164 5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.269 1.205 4.469 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.857 -0.037 4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.475 1.926 6.558 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.683 2.676 7.606 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.420 0.935 6.163 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.923 2.113 7.382 1.00 0.00 H new ATOM 126 N ARG A 7 -6.289 2.025 1.836 1.00 0.00 N ATOM 127 CA ARG A 7 -5.764 3.363 1.624 1.00 0.00 C ATOM 128 C ARG A 7 -4.306 3.296 1.166 1.00 0.00 C ATOM 129 O ARG A 7 -3.789 4.248 0.586 1.00 0.00 O ATOM 130 CB ARG A 7 -5.851 4.197 2.903 1.00 0.00 C ATOM 131 CG ARG A 7 -6.496 5.558 2.627 1.00 0.00 C ATOM 132 CD ARG A 7 -7.469 5.941 3.744 1.00 0.00 C ATOM 133 NE ARG A 7 -8.684 6.558 3.168 1.00 0.00 N ATOM 134 CZ ARG A 7 -9.720 6.998 3.895 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.695 6.892 5.230 1.00 0.00 N ATOM 136 NH2 ARG A 7 -10.781 7.545 3.285 1.00 0.00 N ATOM 0 H ARG A 7 -6.740 1.881 2.740 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.369 3.838 0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.432 3.660 3.653 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.853 4.341 3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.722 6.320 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.025 5.527 1.674 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.739 5.057 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.989 6.637 4.432 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.736 6.654 2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.887 6.476 5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.484 7.227 5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.799 7.626 2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.570 7.880 3.837 1.00 0.00 H new ATOM 150 N TRP A 8 -3.683 2.159 1.446 1.00 0.00 N ATOM 151 CA TRP A 8 -2.294 1.956 1.071 1.00 0.00 C ATOM 152 C TRP A 8 -2.246 1.692 -0.436 1.00 0.00 C ATOM 153 O TRP A 8 -2.873 0.754 -0.926 1.00 0.00 O ATOM 154 CB TRP A 8 -1.663 0.832 1.894 1.00 0.00 C ATOM 155 CG TRP A 8 -1.337 1.225 3.337 1.00 0.00 C ATOM 156 CD1 TRP A 8 -0.384 2.062 3.769 1.00 0.00 C ATOM 157 CD2 TRP A 8 -2.009 0.760 4.527 1.00 0.00 C ATOM 158 NE1 TRP A 8 -0.392 2.170 5.145 1.00 0.00 N ATOM 159 CE2 TRP A 8 -1.412 1.353 5.620 1.00 0.00 C ATOM 160 CE3 TRP A 8 -3.086 -0.132 4.675 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -1.821 1.120 6.939 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -3.483 -0.355 5.998 1.00 0.00 C ATOM 163 CH2 TRP A 8 -2.891 0.234 7.110 1.00 0.00 C ATOM 0 H TRP A 8 -4.115 1.370 1.928 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.701 2.845 1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.341 -0.021 1.905 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.747 0.505 1.402 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.304 2.586 3.122 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.235 2.743 5.709 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.569 -0.607 3.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.337 1.598 7.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.307 -1.032 6.168 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.255 0.009 8.101 1.00 0.00 H new ATOM 174 N LYS A 9 -1.496 2.537 -1.129 1.00 0.00 N ATOM 175 CA LYS A 9 -1.358 2.407 -2.569 1.00 0.00 C ATOM 176 C LYS A 9 -0.376 3.463 -3.080 1.00 0.00 C ATOM 177 O LYS A 9 -0.578 4.038 -4.148 1.00 0.00 O ATOM 178 CB LYS A 9 -2.727 2.462 -3.246 1.00 0.00 C ATOM 179 CG LYS A 9 -2.723 1.675 -4.559 1.00 0.00 C ATOM 180 CD LYS A 9 -3.637 2.333 -5.595 1.00 0.00 C ATOM 181 CE LYS A 9 -4.791 1.404 -5.977 1.00 0.00 C ATOM 182 NZ LYS A 9 -5.483 1.907 -7.185 1.00 0.00 N ATOM 0 H LYS A 9 -0.978 3.314 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.941 1.433 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.484 2.055 -2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.999 3.499 -3.441 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.707 1.617 -4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.052 0.652 -4.375 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.034 3.266 -5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.061 2.587 -6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.411 0.399 -6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.497 1.332 -5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.263 1.265 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.862 2.857 -6.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.810 1.953 -7.977 1.00 0.00 H new ATOM 196 N LYS A 10 0.667 3.687 -2.293 1.00 0.00 N ATOM 197 CA LYS A 10 1.680 4.664 -2.653 1.00 0.00 C ATOM 198 C LYS A 10 2.973 3.937 -3.025 1.00 0.00 C ATOM 199 O LYS A 10 3.287 3.785 -4.206 1.00 0.00 O ATOM 200 CB LYS A 10 1.854 5.692 -1.534 1.00 0.00 C ATOM 201 CG LYS A 10 2.594 6.933 -2.038 1.00 0.00 C ATOM 202 CD LYS A 10 4.108 6.758 -1.909 1.00 0.00 C ATOM 203 CE LYS A 10 4.848 7.595 -2.954 1.00 0.00 C ATOM 204 NZ LYS A 10 6.304 7.584 -2.691 1.00 0.00 N ATOM 0 H LYS A 10 0.832 3.208 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 10 1.368 5.231 -3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.877 5.980 -1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.407 5.245 -0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.333 7.118 -3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.275 7.807 -1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.428 7.052 -0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.368 5.706 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.650 7.201 -3.951 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.477 8.620 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.791 8.157 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.489 7.981 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.657 6.606 -2.731 1.00 0.00 H new ATOM 218 N ALA A 11 3.691 3.507 -1.998 1.00 0.00 N ATOM 219 CA ALA A 11 4.943 2.800 -2.203 1.00 0.00 C ATOM 220 C ALA A 11 5.671 2.662 -0.864 1.00 0.00 C ATOM 221 O ALA A 11 5.276 1.861 -0.018 1.00 0.00 O ATOM 222 CB ALA A 11 5.781 3.538 -3.249 1.00 0.00 C ATOM 0 H ALA A 11 3.429 3.635 -1.021 1.00 0.00 H new ATOM 0 HA ALA A 11 4.759 1.795 -2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.721 3.007 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.232 3.583 -4.189 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.989 4.550 -2.901 1.00 0.00 H new ATOM 228 N LYS A 12 6.721 3.455 -0.713 1.00 0.00 N ATOM 229 CA LYS A 12 7.508 3.431 0.507 1.00 0.00 C ATOM 230 C LYS A 12 8.134 2.045 0.680 1.00 0.00 C ATOM 231 O LYS A 12 7.812 1.256 1.569 1.00 0.00 O ATOM 232 CB LYS A 12 6.660 3.876 1.700 1.00 0.00 C ATOM 233 CG LYS A 12 7.192 5.180 2.296 1.00 0.00 C ATOM 234 CD LYS A 12 6.253 5.711 3.381 1.00 0.00 C ATOM 235 CE LYS A 12 7.034 6.455 4.466 1.00 0.00 C ATOM 236 NZ LYS A 12 7.160 7.890 4.124 1.00 0.00 N ATOM 0 H LYS A 12 7.045 4.119 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 12 8.329 4.145 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.626 4.012 1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.661 3.097 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.183 5.013 2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.302 5.926 1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.517 6.380 2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.702 4.883 3.827 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.528 6.347 5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.024 6.013 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.693 8.379 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.663 7.988 3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.213 8.312 4.041 1.00 0.00 H new