USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 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+ 152:sc= 0.199 (180deg=0.0503) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.092 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+ -152:sc= -0.0604 (180deg=-0.425) 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 7.898 -3.567 -0.064 1.00 0.00 N ATOM 2 CA THR A 1 6.992 -3.792 -1.177 1.00 0.00 C ATOM 3 C THR A 1 5.729 -2.943 -1.016 1.00 0.00 C ATOM 4 O THR A 1 5.327 -2.626 0.102 1.00 0.00 O ATOM 5 CB THR A 1 6.707 -5.293 -1.260 1.00 0.00 C ATOM 6 OG1 THR A 1 7.999 -5.886 -1.356 1.00 0.00 O ATOM 7 CG2 THR A 1 6.017 -5.687 -2.567 1.00 0.00 C ATOM 0 H1 THR A 1 8.475 -4.418 0.091 1.00 0.00 H new ATOM 0 H2 THR A 1 8.519 -2.761 -0.280 1.00 0.00 H new ATOM 0 H3 THR A 1 7.349 -3.360 0.794 1.00 0.00 H new ATOM 0 HA THR A 1 7.440 -3.479 -2.120 1.00 0.00 H new ATOM 0 HB THR A 1 6.083 -5.591 -0.417 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.908 -6.860 -1.412 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.838 -6.762 -2.574 1.00 0.00 H new ATOM 0 HG22 THR A 1 5.066 -5.160 -2.650 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.654 -5.420 -3.410 1.00 0.00 H new ATOM 15 N TRP A 2 5.139 -2.597 -2.151 1.00 0.00 N ATOM 16 CA TRP A 2 3.930 -1.790 -2.150 1.00 0.00 C ATOM 17 C TRP A 2 2.982 -2.360 -1.092 1.00 0.00 C ATOM 18 O TRP A 2 3.048 -3.544 -0.768 1.00 0.00 O ATOM 19 CB TRP A 2 3.305 -1.737 -3.546 1.00 0.00 C ATOM 20 CG TRP A 2 4.286 -1.342 -4.652 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.227 -2.103 -5.230 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.385 -0.054 -5.294 1.00 0.00 C ATOM 23 NE1 TRP A 2 5.922 -1.401 -6.193 1.00 0.00 N ATOM 24 CE2 TRP A 2 5.394 -0.116 -6.234 1.00 0.00 C ATOM 25 CE3 TRP A 2 3.646 1.124 -5.089 1.00 0.00 C ATOM 26 CZ2 TRP A 2 5.756 0.969 -7.042 1.00 0.00 C ATOM 27 CZ3 TRP A 2 4.020 2.198 -5.905 1.00 0.00 C ATOM 28 CH2 TRP A 2 5.033 2.153 -6.855 1.00 0.00 C ATOM 0 H TRP A 2 5.475 -2.861 -3.077 1.00 0.00 H new ATOM 0 HA TRP A 2 4.157 -0.755 -1.893 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.882 -2.714 -3.781 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.479 -1.026 -3.536 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.417 -3.135 -4.974 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.684 -1.759 -6.769 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.853 1.195 -4.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.550 0.896 -7.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.483 3.128 -5.788 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.261 3.027 -7.446 1.00 0.00 H new ATOM 39 N LEU A 3 2.122 -1.489 -0.585 1.00 0.00 N ATOM 40 CA LEU A 3 1.162 -1.890 0.430 1.00 0.00 C ATOM 41 C LEU A 3 -0.221 -1.355 0.057 1.00 0.00 C ATOM 42 O LEU A 3 -0.446 -0.146 0.066 1.00 0.00 O ATOM 43 CB LEU A 3 1.636 -1.455 1.817 1.00 0.00 C ATOM 44 CG LEU A 3 1.406 -2.458 2.950 1.00 0.00 C ATOM 45 CD1 LEU A 3 2.634 -3.347 3.154 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.994 -1.745 4.240 1.00 0.00 C ATOM 0 H LEU A 3 2.070 -0.508 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 3 1.083 -2.976 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.703 -1.237 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.133 -0.523 2.076 1.00 0.00 H new ATOM 0 HG LEU A 3 0.580 -3.110 2.665 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.443 -4.050 3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.841 -3.898 2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.494 -2.727 3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.837 -2.481 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.781 -1.053 4.541 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.070 -1.192 4.071 1.00 0.00 H new ATOM 58 N LYS A 4 -1.113 -2.281 -0.264 1.00 0.00 N ATOM 59 CA LYS A 4 -2.468 -1.917 -0.641 1.00 0.00 C ATOM 60 C LYS A 4 -3.457 -2.840 0.076 1.00 0.00 C ATOM 61 O LYS A 4 -3.187 -4.028 0.250 1.00 0.00 O ATOM 62 CB LYS A 4 -2.620 -1.916 -2.162 1.00 0.00 C ATOM 63 CG LYS A 4 -2.467 -3.328 -2.730 1.00 0.00 C ATOM 64 CD LYS A 4 -3.089 -3.429 -4.124 1.00 0.00 C ATOM 65 CE LYS A 4 -2.158 -4.167 -5.088 1.00 0.00 C ATOM 66 NZ LYS A 4 -2.073 -5.601 -4.731 1.00 0.00 N ATOM 0 H LYS A 4 -0.923 -3.283 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.692 -0.899 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.597 -1.515 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.872 -1.259 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.410 -3.591 -2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.944 -4.046 -2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.044 -3.952 -4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.297 -2.430 -4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.524 -4.062 -6.109 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.165 -3.719 -5.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.437 -6.087 -5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.702 -5.697 -3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.020 -6.028 -4.783 1.00 0.00 H new ATOM 80 N LYS A 5 -4.580 -2.260 0.471 1.00 0.00 N ATOM 81 CA LYS A 5 -5.609 -3.015 1.164 1.00 0.00 C ATOM 82 C LYS A 5 -6.936 -2.258 1.078 1.00 0.00 C ATOM 83 O LYS A 5 -7.880 -2.722 0.438 1.00 0.00 O ATOM 84 CB LYS A 5 -5.172 -3.328 2.595 1.00 0.00 C ATOM 85 CG LYS A 5 -5.055 -4.839 2.815 1.00 0.00 C ATOM 86 CD LYS A 5 -4.490 -5.149 4.202 1.00 0.00 C ATOM 87 CE LYS A 5 -5.034 -6.478 4.731 1.00 0.00 C ATOM 88 NZ LYS A 5 -4.076 -7.089 5.680 1.00 0.00 N ATOM 0 H LYS A 5 -4.800 -1.275 0.324 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.761 -3.981 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.213 -2.852 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.891 -2.909 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.035 -5.303 2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.410 -5.273 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.402 -5.190 4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.749 -4.346 4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.991 -6.315 5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.217 -7.159 3.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.460 -7.990 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.172 -7.263 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.922 -6.444 6.481 1.00 0.00 H new ATOM 102 N ARG A 6 -6.967 -1.106 1.730 1.00 0.00 N ATOM 103 CA ARG A 6 -8.163 -0.281 1.735 1.00 0.00 C ATOM 104 C ARG A 6 -7.799 1.182 1.472 1.00 0.00 C ATOM 105 O ARG A 6 -7.690 1.977 2.405 1.00 0.00 O ATOM 106 CB ARG A 6 -8.897 -0.383 3.074 1.00 0.00 C ATOM 107 CG ARG A 6 -10.267 0.293 3.001 1.00 0.00 C ATOM 108 CD ARG A 6 -10.609 0.984 4.322 1.00 0.00 C ATOM 109 NE ARG A 6 -12.004 0.676 4.709 1.00 0.00 N ATOM 110 CZ ARG A 6 -12.386 -0.472 5.287 1.00 0.00 C ATOM 111 NH1 ARG A 6 -11.481 -1.426 5.546 1.00 0.00 N ATOM 112 NH2 ARG A 6 -13.674 -0.666 5.603 1.00 0.00 N ATOM 0 H ARG A 6 -6.183 -0.724 2.259 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.820 -0.644 0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.019 -1.431 3.347 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.299 0.083 3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.273 1.024 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.030 -0.449 2.766 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.925 0.652 5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.480 2.062 4.222 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.719 1.380 4.525 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.501 -1.279 5.303 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.772 -2.299 5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -14.363 0.059 5.404 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.965 -1.539 6.043 1.00 0.00 H new ATOM 126 N ARG A 7 -7.620 1.494 0.197 1.00 0.00 N ATOM 127 CA ARG A 7 -7.271 2.848 -0.201 1.00 0.00 C ATOM 128 C ARG A 7 -5.758 3.057 -0.098 1.00 0.00 C ATOM 129 O ARG A 7 -5.217 3.994 -0.682 1.00 0.00 O ATOM 130 CB ARG A 7 -7.983 3.880 0.675 1.00 0.00 C ATOM 131 CG ARG A 7 -8.543 5.024 -0.173 1.00 0.00 C ATOM 132 CD ARG A 7 -9.448 5.933 0.663 1.00 0.00 C ATOM 133 NE ARG A 7 -10.838 5.860 0.163 1.00 0.00 N ATOM 134 CZ ARG A 7 -11.227 6.294 -1.043 1.00 0.00 C ATOM 135 NH1 ARG A 7 -10.332 6.834 -1.882 1.00 0.00 N ATOM 136 NH2 ARG A 7 -12.511 6.187 -1.412 1.00 0.00 N ATOM 0 H ARG A 7 -7.710 0.833 -0.574 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.591 2.984 -1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.792 3.400 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.287 4.277 1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.723 5.607 -0.591 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.106 4.617 -1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.413 5.632 1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.089 6.961 0.615 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.545 5.453 0.775 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.354 6.914 -1.602 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.628 7.164 -2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.192 5.775 -0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.807 6.518 -2.330 1.00 0.00 H new ATOM 150 N TRP A 8 -5.119 2.169 0.649 1.00 0.00 N ATOM 151 CA TRP A 8 -3.680 2.245 0.836 1.00 0.00 C ATOM 152 C TRP A 8 -3.017 2.104 -0.535 1.00 0.00 C ATOM 153 O TRP A 8 -3.608 1.548 -1.461 1.00 0.00 O ATOM 154 CB TRP A 8 -3.202 1.197 1.842 1.00 0.00 C ATOM 155 CG TRP A 8 -3.262 1.659 3.300 1.00 0.00 C ATOM 156 CD1 TRP A 8 -2.825 2.815 3.816 1.00 0.00 C ATOM 157 CD2 TRP A 8 -3.811 0.923 4.413 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.051 2.879 5.177 1.00 0.00 N ATOM 159 CE2 TRP A 8 -3.670 1.692 5.551 1.00 0.00 C ATOM 160 CE3 TRP A 8 -4.407 -0.350 4.458 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -4.100 1.274 6.816 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -4.831 -0.752 5.730 1.00 0.00 C ATOM 163 CH2 TRP A 8 -4.697 0.010 6.884 1.00 0.00 C ATOM 0 H TRP A 8 -5.571 1.393 1.132 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.397 3.207 1.262 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.809 0.299 1.731 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.176 0.919 1.602 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.355 3.599 3.240 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.808 3.654 5.794 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.528 -0.968 3.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -3.978 1.894 7.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.295 -1.723 5.821 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -5.052 -0.372 7.830 1.00 0.00 H new ATOM 174 N LYS A 9 -1.799 2.617 -0.624 1.00 0.00 N ATOM 175 CA LYS A 9 -1.049 2.555 -1.866 1.00 0.00 C ATOM 176 C LYS A 9 0.397 2.984 -1.607 1.00 0.00 C ATOM 177 O LYS A 9 0.943 3.808 -2.337 1.00 0.00 O ATOM 178 CB LYS A 9 -1.747 3.373 -2.955 1.00 0.00 C ATOM 179 CG LYS A 9 -1.413 2.833 -4.347 1.00 0.00 C ATOM 180 CD LYS A 9 -0.539 3.821 -5.123 1.00 0.00 C ATOM 181 CE LYS A 9 -1.355 4.552 -6.191 1.00 0.00 C ATOM 182 NZ LYS A 9 -1.792 3.609 -7.244 1.00 0.00 N ATOM 0 H LYS A 9 -1.313 3.078 0.145 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.016 1.532 -2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.826 3.346 -2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.441 4.417 -2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.896 1.878 -4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.334 2.645 -4.899 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.103 4.545 -4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.288 3.289 -5.593 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.224 5.024 -5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.756 5.348 -6.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.906 4.120 -8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.078 2.862 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.700 3.181 -6.972 1.00 0.00 H new ATOM 196 N LYS A 10 0.974 2.405 -0.564 1.00 0.00 N ATOM 197 CA LYS A 10 2.345 2.717 -0.200 1.00 0.00 C ATOM 198 C LYS A 10 3.294 2.121 -1.242 1.00 0.00 C ATOM 199 O LYS A 10 2.954 1.143 -1.908 1.00 0.00 O ATOM 200 CB LYS A 10 2.637 2.258 1.231 1.00 0.00 C ATOM 201 CG LYS A 10 3.572 3.239 1.941 1.00 0.00 C ATOM 202 CD LYS A 10 2.813 4.062 2.983 1.00 0.00 C ATOM 203 CE LYS A 10 2.773 3.340 4.331 1.00 0.00 C ATOM 204 NZ LYS A 10 2.976 4.297 5.440 1.00 0.00 N ATOM 0 H LYS A 10 0.517 1.722 0.040 1.00 0.00 H new ATOM 0 HA LYS A 10 2.504 3.795 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.703 2.173 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.089 1.267 1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.381 2.691 2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.030 3.905 1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.291 5.034 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.797 4.247 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.815 2.834 4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.545 2.571 4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.946 3.789 6.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.901 4.761 5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.224 5.016 5.420 1.00 0.00 H new ATOM 218 N ALA A 11 4.463 2.734 -1.351 1.00 0.00 N ATOM 219 CA ALA A 11 5.463 2.276 -2.301 1.00 0.00 C ATOM 220 C ALA A 11 6.850 2.380 -1.663 1.00 0.00 C ATOM 221 O ALA A 11 7.641 1.440 -1.731 1.00 0.00 O ATOM 222 CB ALA A 11 5.352 3.090 -3.591 1.00 0.00 C ATOM 0 H ALA A 11 4.741 3.544 -0.797 1.00 0.00 H new ATOM 0 HA ALA A 11 5.297 1.230 -2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.102 2.747 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.358 2.960 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.517 4.145 -3.371 1.00 0.00 H new ATOM 228 N LYS A 12 7.104 3.531 -1.058 1.00 0.00 N ATOM 229 CA LYS A 12 8.382 3.770 -0.410 1.00 0.00 C ATOM 230 C LYS A 12 8.825 2.499 0.319 1.00 0.00 C ATOM 231 O LYS A 12 8.042 1.674 0.791 1.00 0.00 O ATOM 232 CB LYS A 12 8.302 5.002 0.495 1.00 0.00 C ATOM 233 CG LYS A 12 7.426 4.727 1.719 1.00 0.00 C ATOM 234 CD LYS A 12 6.093 5.470 1.617 1.00 0.00 C ATOM 235 CE LYS A 12 6.280 6.969 1.861 1.00 0.00 C ATOM 236 NZ LYS A 12 5.168 7.736 1.257 1.00 0.00 N ATOM 0 H LYS A 12 6.446 4.308 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 12 9.148 3.997 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.304 5.287 0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.896 5.844 -0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.244 3.656 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.951 5.036 2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.658 5.310 0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.390 5.064 2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.326 7.166 2.932 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.229 7.297 1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.311 8.751 1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.143 7.562 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.268 7.435 1.682 1.00 0.00 H new