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+ 180:sc= 0 (180deg=0) 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+ -132:sc= -1.04 (180deg=-3.01!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 8.182 -3.404 0.214 1.00 0.00 N ATOM 2 CA THR A 1 6.939 -3.508 -0.530 1.00 0.00 C ATOM 3 C THR A 1 5.988 -2.374 -0.143 1.00 0.00 C ATOM 4 O THR A 1 5.949 -1.960 1.016 1.00 0.00 O ATOM 5 CB THR A 1 6.354 -4.901 -0.284 1.00 0.00 C ATOM 6 OG1 THR A 1 5.831 -5.288 -1.552 1.00 0.00 O ATOM 7 CG2 THR A 1 5.129 -4.869 0.631 1.00 0.00 C ATOM 0 H1 THR A 1 8.817 -4.181 -0.060 1.00 0.00 H new ATOM 0 H2 THR A 1 8.638 -2.493 0.003 1.00 0.00 H new ATOM 0 H3 THR A 1 7.983 -3.463 1.233 1.00 0.00 H new ATOM 0 HA THR A 1 7.110 -3.396 -1.601 1.00 0.00 H new ATOM 0 HB THR A 1 7.118 -5.542 0.156 1.00 0.00 H new ATOM 0 HG1 THR A 1 5.434 -6.181 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 1 4.754 -5.883 0.772 1.00 0.00 H new ATOM 0 HG22 THR A 1 5.407 -4.447 1.597 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.352 -4.255 0.177 1.00 0.00 H new ATOM 15 N TRP A 2 5.244 -1.903 -1.134 1.00 0.00 N ATOM 16 CA TRP A 2 4.296 -0.824 -0.910 1.00 0.00 C ATOM 17 C TRP A 2 3.268 -1.304 0.116 1.00 0.00 C ATOM 18 O TRP A 2 3.085 -0.674 1.157 1.00 0.00 O ATOM 19 CB TRP A 2 3.662 -0.371 -2.226 1.00 0.00 C ATOM 20 CG TRP A 2 4.564 -0.555 -3.448 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.903 -0.535 -3.495 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.136 -0.787 -4.806 1.00 0.00 C ATOM 23 NE1 TRP A 2 6.367 -0.738 -4.778 1.00 0.00 N ATOM 24 CE2 TRP A 2 5.259 -0.896 -5.602 1.00 0.00 C ATOM 25 CE3 TRP A 2 2.842 -0.903 -5.345 1.00 0.00 C ATOM 26 CZ2 TRP A 2 5.200 -1.125 -6.982 1.00 0.00 C ATOM 27 CZ3 TRP A 2 2.802 -1.131 -6.726 1.00 0.00 C ATOM 28 CH2 TRP A 2 3.923 -1.243 -7.541 1.00 0.00 C ATOM 0 H TRP A 2 5.279 -2.249 -2.093 1.00 0.00 H new ATOM 0 HA TRP A 2 4.800 0.057 -0.511 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.738 -0.927 -2.382 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.390 0.681 -2.143 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.539 -0.379 -2.636 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.344 -0.767 -5.069 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.950 -0.823 -4.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.093 -1.206 -7.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.832 -1.227 -7.191 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.808 -1.420 -8.600 1.00 0.00 H new ATOM 39 N LEU A 3 2.624 -2.413 -0.213 1.00 0.00 N ATOM 40 CA LEU A 3 1.618 -2.984 0.667 1.00 0.00 C ATOM 41 C LEU A 3 0.416 -2.041 0.739 1.00 0.00 C ATOM 42 O LEU A 3 0.543 -0.898 1.176 1.00 0.00 O ATOM 43 CB LEU A 3 2.225 -3.311 2.033 1.00 0.00 C ATOM 44 CG LEU A 3 1.277 -3.943 3.054 1.00 0.00 C ATOM 45 CD1 LEU A 3 2.056 -4.698 4.132 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.339 -2.893 3.654 1.00 0.00 C ATOM 0 H LEU A 3 2.779 -2.932 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 3 1.257 -3.932 0.269 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.067 -3.986 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.626 -2.392 2.460 1.00 0.00 H new ATOM 0 HG LEU A 3 0.655 -4.673 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.358 -5.137 4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.646 -5.488 3.668 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.719 -4.007 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.324 -3.368 4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.927 -2.123 4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.254 -2.439 2.860 1.00 0.00 H new ATOM 58 N LYS A 4 -0.726 -2.555 0.305 1.00 0.00 N ATOM 59 CA LYS A 4 -1.950 -1.773 0.314 1.00 0.00 C ATOM 60 C LYS A 4 -3.052 -2.568 1.018 1.00 0.00 C ATOM 61 O LYS A 4 -2.793 -3.629 1.583 1.00 0.00 O ATOM 62 CB LYS A 4 -2.318 -1.335 -1.105 1.00 0.00 C ATOM 63 CG LYS A 4 -2.194 -2.502 -2.088 1.00 0.00 C ATOM 64 CD LYS A 4 -3.315 -2.464 -3.128 1.00 0.00 C ATOM 65 CE LYS A 4 -3.483 -3.828 -3.802 1.00 0.00 C ATOM 66 NZ LYS A 4 -4.894 -4.270 -3.733 1.00 0.00 N ATOM 0 H LYS A 4 -0.829 -3.504 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.809 -0.852 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.338 -0.951 -1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.666 -0.520 -1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.227 -2.459 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.230 -3.446 -1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.250 -2.173 -2.650 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.093 -1.707 -3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.165 -3.768 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.841 -4.562 -3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.990 -5.197 -4.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.185 -4.347 -2.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.499 -3.577 -4.218 1.00 0.00 H new ATOM 80 N LYS A 5 -4.259 -2.024 0.960 1.00 0.00 N ATOM 81 CA LYS A 5 -5.401 -2.669 1.584 1.00 0.00 C ATOM 82 C LYS A 5 -6.690 -2.150 0.942 1.00 0.00 C ATOM 83 O LYS A 5 -7.166 -2.711 -0.044 1.00 0.00 O ATOM 84 CB LYS A 5 -5.355 -2.489 3.103 1.00 0.00 C ATOM 85 CG LYS A 5 -4.806 -3.743 3.787 1.00 0.00 C ATOM 86 CD LYS A 5 -5.919 -4.500 4.516 1.00 0.00 C ATOM 87 CE LYS A 5 -5.852 -5.998 4.213 1.00 0.00 C ATOM 88 NZ LYS A 5 -7.209 -6.589 4.215 1.00 0.00 N ATOM 0 H LYS A 5 -4.470 -1.144 0.490 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.370 -3.745 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.730 -1.631 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.356 -2.274 3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.344 -4.394 3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.026 -3.464 4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.831 -4.338 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.890 -4.107 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.381 -6.158 3.243 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.230 -6.498 4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.145 -7.606 4.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.646 -6.453 5.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.791 -6.124 3.490 1.00 0.00 H new ATOM 102 N ARG A 6 -7.216 -1.083 1.527 1.00 0.00 N ATOM 103 CA ARG A 6 -8.439 -0.481 1.025 1.00 0.00 C ATOM 104 C ARG A 6 -8.236 1.017 0.793 1.00 0.00 C ATOM 105 O ARG A 6 -8.297 1.808 1.733 1.00 0.00 O ATOM 106 CB ARG A 6 -9.596 -0.688 2.004 1.00 0.00 C ATOM 107 CG ARG A 6 -10.939 -0.371 1.340 1.00 0.00 C ATOM 108 CD ARG A 6 -11.847 -1.602 1.326 1.00 0.00 C ATOM 109 NE ARG A 6 -13.166 -1.251 0.754 1.00 0.00 N ATOM 110 CZ ARG A 6 -14.156 -0.674 1.448 1.00 0.00 C ATOM 111 NH1 ARG A 6 -13.983 -0.378 2.743 1.00 0.00 N ATOM 112 NH2 ARG A 6 -15.320 -0.391 0.846 1.00 0.00 N ATOM 0 H ARG A 6 -6.817 -0.620 2.344 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.686 -0.967 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.596 -1.718 2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.458 -0.049 2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.430 0.442 1.875 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.772 -0.026 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.387 -2.397 0.739 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.971 -1.984 2.339 1.00 0.00 H new ATOM 0 HE ARG A 6 -13.332 -1.462 -0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.097 -0.592 3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.737 0.061 3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.452 -0.615 -0.140 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.074 0.048 1.374 1.00 0.00 H new ATOM 126 N ARG A 7 -8.001 1.362 -0.464 1.00 0.00 N ATOM 127 CA ARG A 7 -7.790 2.753 -0.832 1.00 0.00 C ATOM 128 C ARG A 7 -6.328 3.143 -0.609 1.00 0.00 C ATOM 129 O ARG A 7 -5.863 4.151 -1.141 1.00 0.00 O ATOM 130 CB ARG A 7 -8.689 3.681 -0.013 1.00 0.00 C ATOM 131 CG ARG A 7 -9.324 4.752 -0.902 1.00 0.00 C ATOM 132 CD ARG A 7 -10.387 4.144 -1.819 1.00 0.00 C ATOM 133 NE ARG A 7 -10.340 4.794 -3.148 1.00 0.00 N ATOM 134 CZ ARG A 7 -11.166 4.494 -4.160 1.00 0.00 C ATOM 135 NH1 ARG A 7 -12.108 3.555 -4.001 1.00 0.00 N ATOM 136 NH2 ARG A 7 -11.050 5.136 -5.332 1.00 0.00 N ATOM 0 H ARG A 7 -7.952 0.703 -1.241 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.042 2.860 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.470 3.099 0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.105 4.156 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.774 5.526 -0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.553 5.235 -1.503 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.219 3.072 -1.923 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.376 4.271 -1.378 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.635 5.515 -3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.197 3.068 -3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.736 3.327 -4.772 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.334 5.852 -5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.678 4.908 -6.103 1.00 0.00 H new ATOM 150 N TRP A 8 -5.643 2.326 0.176 1.00 0.00 N ATOM 151 CA TRP A 8 -4.242 2.574 0.476 1.00 0.00 C ATOM 152 C TRP A 8 -3.414 2.128 -0.732 1.00 0.00 C ATOM 153 O TRP A 8 -3.829 1.245 -1.481 1.00 0.00 O ATOM 154 CB TRP A 8 -3.827 1.880 1.774 1.00 0.00 C ATOM 155 CG TRP A 8 -4.037 2.729 3.029 1.00 0.00 C ATOM 156 CD1 TRP A 8 -3.585 3.967 3.272 1.00 0.00 C ATOM 157 CD2 TRP A 8 -4.776 2.351 4.210 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.976 4.413 4.519 1.00 0.00 N ATOM 159 CE2 TRP A 8 -4.724 3.399 5.107 1.00 0.00 C ATOM 160 CE3 TRP A 8 -5.464 1.163 4.511 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -5.340 3.364 6.363 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -6.076 1.144 5.770 1.00 0.00 C ATOM 163 CH2 TRP A 8 -6.033 2.191 6.684 1.00 0.00 C ATOM 0 H TRP A 8 -6.031 1.491 0.614 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.066 3.636 0.646 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -4.393 0.954 1.876 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.775 1.605 1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.990 4.543 2.579 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.757 5.319 4.933 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -5.516 0.330 3.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.284 4.197 7.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.619 0.254 6.051 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.532 2.100 7.637 1.00 0.00 H new ATOM 174 N LYS A 9 -2.259 2.758 -0.883 1.00 0.00 N ATOM 175 CA LYS A 9 -1.370 2.438 -1.986 1.00 0.00 C ATOM 176 C LYS A 9 -0.043 3.175 -1.797 1.00 0.00 C ATOM 177 O LYS A 9 0.424 3.862 -2.704 1.00 0.00 O ATOM 178 CB LYS A 9 -2.051 2.729 -3.325 1.00 0.00 C ATOM 179 CG LYS A 9 -1.541 1.785 -4.417 1.00 0.00 C ATOM 180 CD LYS A 9 -1.806 2.364 -5.808 1.00 0.00 C ATOM 181 CE LYS A 9 -0.545 3.015 -6.380 1.00 0.00 C ATOM 182 NZ LYS A 9 0.334 1.995 -6.992 1.00 0.00 N ATOM 0 H LYS A 9 -1.918 3.489 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.143 1.372 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.130 2.619 -3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.863 3.762 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.472 1.616 -4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.031 0.816 -4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.146 1.573 -6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.607 3.101 -5.752 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.820 3.761 -7.126 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.008 3.538 -5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.185 2.455 -7.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.611 1.298 -6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.175 1.514 -7.761 1.00 0.00 H new ATOM 196 N LYS A 10 0.527 3.007 -0.613 1.00 0.00 N ATOM 197 CA LYS A 10 1.791 3.648 -0.293 1.00 0.00 C ATOM 198 C LYS A 10 2.826 3.283 -1.358 1.00 0.00 C ATOM 199 O LYS A 10 2.489 2.680 -2.376 1.00 0.00 O ATOM 200 CB LYS A 10 2.225 3.297 1.131 1.00 0.00 C ATOM 201 CG LYS A 10 1.866 1.850 1.473 1.00 0.00 C ATOM 202 CD LYS A 10 0.612 1.788 2.348 1.00 0.00 C ATOM 203 CE LYS A 10 0.937 1.222 3.731 1.00 0.00 C ATOM 204 NZ LYS A 10 -0.172 1.489 4.674 1.00 0.00 N ATOM 0 H LYS A 10 0.137 2.436 0.137 1.00 0.00 H new ATOM 0 HA LYS A 10 1.683 4.732 -0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.300 3.442 1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.743 3.972 1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.701 1.286 0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.700 1.378 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.186 2.786 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.143 1.167 1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.111 0.148 3.659 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.857 1.669 4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.065 1.098 5.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.319 2.515 4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.042 1.041 4.322 1.00 0.00 H new ATOM 218 N ALA A 11 4.067 3.665 -1.088 1.00 0.00 N ATOM 219 CA ALA A 11 5.153 3.386 -2.011 1.00 0.00 C ATOM 220 C ALA A 11 6.479 3.389 -1.247 1.00 0.00 C ATOM 221 O ALA A 11 6.506 3.649 -0.045 1.00 0.00 O ATOM 222 CB ALA A 11 5.134 4.408 -3.149 1.00 0.00 C ATOM 0 H ALA A 11 4.343 4.165 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 11 5.031 2.399 -2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.950 4.197 -3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.183 4.345 -3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.255 5.411 -2.739 1.00 0.00 H new ATOM 228 N LYS A 12 7.546 3.099 -1.976 1.00 0.00 N ATOM 229 CA LYS A 12 8.872 3.066 -1.383 1.00 0.00 C ATOM 230 C LYS A 12 9.025 1.787 -0.556 1.00 0.00 C ATOM 231 O LYS A 12 8.076 1.093 -0.190 1.00 0.00 O ATOM 232 CB LYS A 12 9.135 4.347 -0.587 1.00 0.00 C ATOM 233 CG LYS A 12 10.245 5.176 -1.236 1.00 0.00 C ATOM 234 CD LYS A 12 9.662 6.236 -2.173 1.00 0.00 C ATOM 235 CE LYS A 12 8.985 7.355 -1.380 1.00 0.00 C ATOM 236 NZ LYS A 12 7.533 7.096 -1.254 1.00 0.00 N ATOM 0 H LYS A 12 7.519 2.885 -2.973 1.00 0.00 H new ATOM 0 HA LYS A 12 9.636 3.037 -2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.221 4.938 -0.529 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.416 4.093 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.843 5.658 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.914 4.521 -1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.455 6.653 -2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.940 5.774 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.434 7.430 -0.390 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.148 8.311 -1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.004 7.957 -1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.261 6.326 -1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.313 6.823 -0.275 1.00 0.00 H new