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+ 168:sc= -0.0734 (180deg=-0.367) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 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 8.882 -3.261 -0.020 1.00 0.00 N ATOM 2 CA THR A 1 7.774 -3.589 0.860 1.00 0.00 C ATOM 3 C THR A 1 6.831 -2.392 1.000 1.00 0.00 C ATOM 4 O THR A 1 6.968 -1.594 1.927 1.00 0.00 O ATOM 5 CB THR A 1 8.353 -4.065 2.194 1.00 0.00 C ATOM 6 OG1 THR A 1 7.219 -4.161 3.052 1.00 0.00 O ATOM 7 CG2 THR A 1 9.234 -3.005 2.861 1.00 0.00 C ATOM 0 H1 THR A 1 9.613 -3.998 0.052 1.00 0.00 H new ATOM 0 H2 THR A 1 8.542 -3.206 -1.001 1.00 0.00 H new ATOM 0 H3 THR A 1 9.286 -2.344 0.258 1.00 0.00 H new ATOM 0 HA THR A 1 7.167 -4.395 0.447 1.00 0.00 H new ATOM 0 HB THR A 1 8.934 -4.973 2.033 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.505 -4.465 3.939 1.00 0.00 H new ATOM 0 HG21 THR A 1 9.620 -3.393 3.804 1.00 0.00 H new ATOM 0 HG22 THR A 1 10.067 -2.757 2.203 1.00 0.00 H new ATOM 0 HG23 THR A 1 8.644 -2.109 3.052 1.00 0.00 H new ATOM 15 N TRP A 2 5.896 -2.303 0.067 1.00 0.00 N ATOM 16 CA TRP A 2 4.931 -1.217 0.073 1.00 0.00 C ATOM 17 C TRP A 2 3.699 -1.684 0.852 1.00 0.00 C ATOM 18 O TRP A 2 3.395 -1.151 1.918 1.00 0.00 O ATOM 19 CB TRP A 2 4.603 -0.766 -1.351 1.00 0.00 C ATOM 20 CG TRP A 2 4.820 -1.847 -2.412 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.982 -2.359 -2.842 1.00 0.00 C ATOM 22 CD2 TRP A 2 3.797 -2.532 -3.164 1.00 0.00 C ATOM 23 NE1 TRP A 2 5.782 -3.320 -3.812 1.00 0.00 N ATOM 24 CE2 TRP A 2 4.412 -3.428 -4.015 1.00 0.00 C ATOM 25 CE3 TRP A 2 2.398 -2.398 -3.128 1.00 0.00 C ATOM 26 CZ2 TRP A 2 3.705 -4.261 -4.892 1.00 0.00 C ATOM 27 CZ3 TRP A 2 1.707 -3.237 -4.011 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.311 -4.144 -4.873 1.00 0.00 C ATOM 0 H TRP A 2 5.786 -2.966 -0.700 1.00 0.00 H new ATOM 0 HA TRP A 2 5.343 -0.338 0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.564 -0.439 -1.387 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.218 0.099 -1.598 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.952 -2.057 -2.476 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.507 -3.853 -4.292 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.896 -1.703 -2.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.209 -4.956 -5.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.629 -3.175 -4.023 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.707 -4.756 -5.526 1.00 0.00 H new ATOM 39 N LEU A 3 3.022 -2.673 0.288 1.00 0.00 N ATOM 40 CA LEU A 3 1.830 -3.218 0.915 1.00 0.00 C ATOM 41 C LEU A 3 0.695 -2.197 0.815 1.00 0.00 C ATOM 42 O LEU A 3 0.750 -1.279 -0.002 1.00 0.00 O ATOM 43 CB LEU A 3 2.134 -3.661 2.348 1.00 0.00 C ATOM 44 CG LEU A 3 2.023 -5.162 2.623 1.00 0.00 C ATOM 45 CD1 LEU A 3 2.705 -5.528 3.943 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.563 -5.620 2.587 1.00 0.00 C ATOM 0 H LEU A 3 3.276 -3.111 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 3 1.500 -4.115 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.144 -3.339 2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.455 -3.137 3.021 1.00 0.00 H new ATOM 0 HG LEU A 3 2.547 -5.695 1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.612 -6.600 4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.760 -5.258 3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.229 -4.986 4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.513 -6.691 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.006 -5.083 3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.141 -5.413 1.604 1.00 0.00 H new ATOM 58 N LYS A 4 -0.309 -2.391 1.658 1.00 0.00 N ATOM 59 CA LYS A 4 -1.456 -1.499 1.674 1.00 0.00 C ATOM 60 C LYS A 4 -2.257 -1.682 0.384 1.00 0.00 C ATOM 61 O LYS A 4 -1.681 -1.826 -0.693 1.00 0.00 O ATOM 62 CB LYS A 4 -1.008 -0.056 1.921 1.00 0.00 C ATOM 63 CG LYS A 4 -1.345 0.385 3.347 1.00 0.00 C ATOM 64 CD LYS A 4 -1.155 1.894 3.513 1.00 0.00 C ATOM 65 CE LYS A 4 -1.747 2.378 4.839 1.00 0.00 C ATOM 66 NZ LYS A 4 -0.750 2.254 5.926 1.00 0.00 N ATOM 0 H LYS A 4 -0.352 -3.153 2.335 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.122 -1.748 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.066 0.029 1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.495 0.607 1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.375 0.117 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.709 -0.145 4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.093 2.137 3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.632 2.418 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.065 3.416 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.635 1.794 5.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.167 2.586 6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.467 1.258 6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.085 2.830 5.698 1.00 0.00 H new ATOM 80 N LYS A 5 -3.573 -1.670 0.535 1.00 0.00 N ATOM 81 CA LYS A 5 -4.459 -1.833 -0.604 1.00 0.00 C ATOM 82 C LYS A 5 -5.691 -0.943 -0.419 1.00 0.00 C ATOM 83 O LYS A 5 -5.966 -0.481 0.687 1.00 0.00 O ATOM 84 CB LYS A 5 -4.795 -3.310 -0.816 1.00 0.00 C ATOM 85 CG LYS A 5 -3.718 -4.003 -1.653 1.00 0.00 C ATOM 86 CD LYS A 5 -4.071 -5.472 -1.894 1.00 0.00 C ATOM 87 CE LYS A 5 -2.828 -6.280 -2.274 1.00 0.00 C ATOM 88 NZ LYS A 5 -2.966 -7.684 -1.824 1.00 0.00 N ATOM 0 H LYS A 5 -4.047 -1.550 1.430 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.964 -1.508 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.887 -3.808 0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.761 -3.399 -1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.609 -3.490 -2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.757 -3.935 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.522 -5.893 -0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.814 -5.546 -2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.684 -6.250 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.943 -5.832 -1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.115 -8.219 -2.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.082 -7.708 -0.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.799 -8.113 -2.275 1.00 0.00 H new ATOM 102 N ARG A 6 -6.398 -0.730 -1.519 1.00 0.00 N ATOM 103 CA ARG A 6 -7.593 0.096 -1.491 1.00 0.00 C ATOM 104 C ARG A 6 -7.230 1.543 -1.151 1.00 0.00 C ATOM 105 O ARG A 6 -6.119 1.991 -1.431 1.00 0.00 O ATOM 106 CB ARG A 6 -8.599 -0.425 -0.463 1.00 0.00 C ATOM 107 CG ARG A 6 -10.023 -0.385 -1.021 1.00 0.00 C ATOM 108 CD ARG A 6 -11.012 -1.029 -0.048 1.00 0.00 C ATOM 109 NE ARG A 6 -11.182 -2.464 -0.373 1.00 0.00 N ATOM 110 CZ ARG A 6 -11.966 -2.922 -1.357 1.00 0.00 C ATOM 111 NH1 ARG A 6 -12.657 -2.064 -2.119 1.00 0.00 N ATOM 112 NH2 ARG A 6 -12.059 -4.241 -1.580 1.00 0.00 N ATOM 0 H ARG A 6 -6.166 -1.115 -2.435 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.048 0.055 -2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.343 -1.447 -0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.543 0.177 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.314 0.648 -1.210 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.057 -0.906 -1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.652 -0.920 0.975 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.974 -0.519 -0.103 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.670 -3.145 0.187 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.586 -1.061 -1.950 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.254 -2.414 -2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.533 -4.895 -1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.656 -4.591 -2.329 1.00 0.00 H new ATOM 126 N ARG A 7 -8.188 2.234 -0.552 1.00 0.00 N ATOM 127 CA ARG A 7 -7.984 3.621 -0.171 1.00 0.00 C ATOM 128 C ARG A 7 -6.571 3.818 0.381 1.00 0.00 C ATOM 129 O ARG A 7 -6.007 4.906 0.282 1.00 0.00 O ATOM 130 CB ARG A 7 -9.001 4.059 0.885 1.00 0.00 C ATOM 131 CG ARG A 7 -9.561 5.447 0.566 1.00 0.00 C ATOM 132 CD ARG A 7 -11.002 5.354 0.059 1.00 0.00 C ATOM 133 NE ARG A 7 -11.273 6.452 -0.896 1.00 0.00 N ATOM 134 CZ ARG A 7 -11.597 7.700 -0.532 1.00 0.00 C ATOM 135 NH1 ARG A 7 -11.693 8.017 0.766 1.00 0.00 N ATOM 136 NH2 ARG A 7 -11.827 8.632 -1.468 1.00 0.00 N ATOM 0 H ARG A 7 -9.108 1.859 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.118 4.232 -1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.816 3.336 0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.528 4.071 1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.525 6.071 1.459 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.938 5.931 -0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.165 4.391 -0.425 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.696 5.410 0.898 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.209 6.246 -1.893 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.519 7.308 1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.940 8.967 1.042 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.755 8.391 -2.456 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.074 9.582 -1.192 1.00 0.00 H new ATOM 150 N TRP A 8 -6.038 2.746 0.951 1.00 0.00 N ATOM 151 CA TRP A 8 -4.702 2.787 1.519 1.00 0.00 C ATOM 152 C TRP A 8 -3.696 2.719 0.368 1.00 0.00 C ATOM 153 O TRP A 8 -3.400 3.732 -0.262 1.00 0.00 O ATOM 154 CB TRP A 8 -4.509 1.670 2.548 1.00 0.00 C ATOM 155 CG TRP A 8 -5.286 1.882 3.848 1.00 0.00 C ATOM 156 CD1 TRP A 8 -4.952 2.651 4.893 1.00 0.00 C ATOM 157 CD2 TRP A 8 -6.550 1.280 4.202 1.00 0.00 C ATOM 158 NE1 TRP A 8 -5.904 2.590 5.890 1.00 0.00 N ATOM 159 CE2 TRP A 8 -6.907 1.730 5.457 1.00 0.00 C ATOM 160 CE3 TRP A 8 -7.364 0.386 3.486 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -8.085 1.340 6.105 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -8.538 0.006 4.147 1.00 0.00 C ATOM 163 CH2 TRP A 8 -8.912 0.450 5.410 1.00 0.00 C ATOM 0 H TRP A 8 -6.508 1.844 1.031 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.544 3.717 2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -4.816 0.723 2.103 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.448 1.584 2.781 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.051 3.244 4.948 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -5.877 3.085 6.781 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -7.104 0.021 2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -8.342 1.706 7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -9.200 -0.681 3.640 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -9.836 0.110 5.853 1.00 0.00 H new ATOM 174 N LYS A 9 -3.200 1.514 0.128 1.00 0.00 N ATOM 175 CA LYS A 9 -2.235 1.301 -0.937 1.00 0.00 C ATOM 176 C LYS A 9 -1.182 2.410 -0.895 1.00 0.00 C ATOM 177 O LYS A 9 -1.380 3.480 -1.467 1.00 0.00 O ATOM 178 CB LYS A 9 -2.944 1.177 -2.286 1.00 0.00 C ATOM 179 CG LYS A 9 -1.933 1.092 -3.432 1.00 0.00 C ATOM 180 CD LYS A 9 -2.522 0.341 -4.628 1.00 0.00 C ATOM 181 CE LYS A 9 -3.351 1.277 -5.509 1.00 0.00 C ATOM 182 NZ LYS A 9 -3.351 0.806 -6.912 1.00 0.00 N ATOM 0 H LYS A 9 -3.448 0.675 0.653 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.710 0.357 -0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.577 0.289 -2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.599 2.035 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.639 2.096 -3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.031 0.586 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.718 -0.101 -5.216 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.146 -0.480 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.374 1.326 -5.136 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.945 2.287 -5.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.919 1.453 -7.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.375 0.782 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.760 -0.149 -6.957 1.00 0.00 H new ATOM 196 N LYS A 10 -0.086 2.116 -0.210 1.00 0.00 N ATOM 197 CA LYS A 10 0.998 3.075 -0.086 1.00 0.00 C ATOM 198 C LYS A 10 2.249 2.514 -0.765 1.00 0.00 C ATOM 199 O LYS A 10 2.323 1.320 -1.052 1.00 0.00 O ATOM 200 CB LYS A 10 1.213 3.453 1.381 1.00 0.00 C ATOM 201 CG LYS A 10 1.993 4.765 1.500 1.00 0.00 C ATOM 202 CD LYS A 10 1.455 5.620 2.649 1.00 0.00 C ATOM 203 CE LYS A 10 2.038 7.033 2.600 1.00 0.00 C ATOM 204 NZ LYS A 10 2.186 7.580 3.968 1.00 0.00 N ATOM 0 H LYS A 10 0.074 1.227 0.265 1.00 0.00 H new ATOM 0 HA LYS A 10 0.746 4.004 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.249 3.552 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.755 2.656 1.890 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.049 4.551 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.923 5.320 0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.368 5.669 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.704 5.153 3.602 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.007 7.016 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.388 7.681 2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.583 8.540 3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.255 7.614 4.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.824 6.970 4.519 1.00 0.00 H new ATOM 218 N ALA A 11 3.203 3.403 -1.003 1.00 0.00 N ATOM 219 CA ALA A 11 4.447 3.012 -1.643 1.00 0.00 C ATOM 220 C ALA A 11 5.622 3.381 -0.735 1.00 0.00 C ATOM 221 O ALA A 11 5.595 4.416 -0.070 1.00 0.00 O ATOM 222 CB ALA A 11 4.544 3.675 -3.019 1.00 0.00 C ATOM 0 H ALA A 11 3.139 4.393 -0.764 1.00 0.00 H new ATOM 0 HA ALA A 11 4.476 1.933 -1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.477 3.382 -3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.703 3.358 -3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.520 4.759 -2.903 1.00 0.00 H new ATOM 228 N LYS A 12 6.624 2.514 -0.735 1.00 0.00 N ATOM 229 CA LYS A 12 7.804 2.737 0.082 1.00 0.00 C ATOM 230 C LYS A 12 8.712 1.506 0.003 1.00 0.00 C ATOM 231 O LYS A 12 8.755 0.632 0.869 1.00 0.00 O ATOM 232 CB LYS A 12 7.406 3.116 1.509 1.00 0.00 C ATOM 233 CG LYS A 12 8.012 4.463 1.908 1.00 0.00 C ATOM 234 CD LYS A 12 7.687 4.801 3.364 1.00 0.00 C ATOM 235 CE LYS A 12 8.722 5.765 3.948 1.00 0.00 C ATOM 236 NZ LYS A 12 8.116 6.595 5.012 1.00 0.00 N ATOM 0 H LYS A 12 6.643 1.657 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 12 8.376 3.583 -0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.320 3.165 1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.741 2.343 2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.093 4.435 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.628 5.246 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.694 5.247 3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.662 3.886 3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.564 5.203 4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.116 6.406 3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.832 7.243 5.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.328 7.146 4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.761 5.980 5.772 1.00 0.00 H new