USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 ARG N :NH3+ 159:sc= -0.0262 (180deg=-0.214) USER MOD Single : A 2 GLN : amide:sc= -0.0152 X(o=-0.015,f=-0.015) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.244) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00771) USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= 0.318 (180deg=-0.409) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.556 9.018 -4.573 1.00 15.00 N ATOM 2 CA ARG A 1 2.447 8.023 -4.637 1.00 15.00 C ATOM 3 C ARG A 1 1.854 7.802 -3.243 1.00 15.00 C ATOM 4 O ARG A 1 2.540 7.899 -2.244 1.00 15.00 O ATOM 5 CB ARG A 1 3.097 6.735 -5.152 1.00 15.00 C ATOM 6 CG ARG A 1 2.547 6.402 -6.538 1.00 15.00 C ATOM 7 CD ARG A 1 2.995 7.474 -7.520 1.00 15.00 C ATOM 8 NE ARG A 1 4.415 7.148 -7.822 1.00 15.00 N ATOM 9 CZ ARG A 1 4.971 7.598 -8.914 1.00 15.00 C ATOM 10 NH1 ARG A 1 4.788 8.838 -9.275 1.00 15.00 N ATOM 11 NH2 ARG A 1 5.712 6.808 -9.641 1.00 15.00 N ATOM 0 H1 ARG A 1 4.171 8.906 -5.404 1.00 15.00 H new ATOM 0 H2 ARG A 1 3.160 9.979 -4.563 1.00 15.00 H new ATOM 0 H3 ARG A 1 4.112 8.863 -3.708 1.00 15.00 H new ATOM 0 HA ARG A 1 1.633 8.355 -5.281 1.00 15.00 H new ATOM 0 HB2 ARG A 1 4.179 6.855 -5.198 1.00 15.00 H new ATOM 0 HB3 ARG A 1 2.897 5.914 -4.463 1.00 15.00 H new ATOM 0 HG2 ARG A 1 2.904 5.424 -6.860 1.00 15.00 H new ATOM 0 HG3 ARG A 1 1.459 6.350 -6.508 1.00 15.00 H new ATOM 0 HD2 ARG A 1 2.386 7.461 -8.424 1.00 15.00 H new ATOM 0 HD3 ARG A 1 2.902 8.470 -7.087 1.00 15.00 H new ATOM 0 HE ARG A 1 4.954 6.572 -7.175 1.00 15.00 H new ATOM 0 HH11 ARG A 1 4.211 9.455 -8.704 1.00 15.00 H new ATOM 0 HH12 ARG A 1 5.222 9.190 -10.128 1.00 15.00 H new ATOM 0 HH21 ARG A 1 5.857 5.839 -9.356 1.00 15.00 H new ATOM 0 HH22 ARG A 1 6.147 7.159 -10.494 1.00 15.00 H new ATOM 27 N GLN A 2 0.586 7.502 -3.171 1.00 15.00 N ATOM 28 CA GLN A 2 -0.056 7.271 -1.843 1.00 15.00 C ATOM 29 C GLN A 2 0.599 6.080 -1.146 1.00 15.00 C ATOM 30 O GLN A 2 0.862 6.113 0.037 1.00 15.00 O ATOM 31 CB GLN A 2 -1.519 6.964 -2.154 1.00 15.00 C ATOM 32 CG GLN A 2 -2.384 8.174 -1.807 1.00 15.00 C ATOM 33 CD GLN A 2 -1.977 9.367 -2.675 1.00 15.00 C ATOM 34 OE1 GLN A 2 -2.132 9.339 -3.880 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.459 10.421 -2.108 1.00 15.00 N ATOM 0 H GLN A 2 -0.035 7.406 -3.975 1.00 15.00 H new ATOM 0 HA GLN A 2 0.047 8.130 -1.180 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.632 6.715 -3.209 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.847 6.095 -1.584 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.436 7.938 -1.967 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -2.270 8.424 -0.752 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.329 10.444 -1.097 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -1.184 11.222 -2.676 1.00 15.00 H new ATOM 44 N ILE A 3 0.883 5.043 -1.886 1.00 15.00 N ATOM 45 CA ILE A 3 1.540 3.842 -1.317 1.00 15.00 C ATOM 46 C ILE A 3 1.003 3.472 0.076 1.00 15.00 C ATOM 47 O ILE A 3 1.739 3.065 0.953 1.00 15.00 O ATOM 48 CB ILE A 3 3.018 4.222 -1.315 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.817 2.970 -1.616 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.462 4.832 0.026 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.563 1.941 -0.515 1.00 15.00 C ATOM 0 H ILE A 3 0.681 4.981 -2.884 1.00 15.00 H new ATOM 0 HA ILE A 3 1.345 2.938 -1.895 1.00 15.00 H new ATOM 0 HB ILE A 3 3.190 4.987 -2.072 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.529 2.563 -2.585 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.880 3.206 -1.673 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.521 5.086 -0.023 1.00 15.00 H new ATOM 0 HG22 ILE A 3 2.882 5.733 0.226 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.298 4.110 0.826 1.00 15.00 H new ATOM 0 HD11 ILE A 3 4.134 1.036 -0.724 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.873 2.352 0.446 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.501 1.699 -0.481 1.00 15.00 H new ATOM 63 N LYS A 4 -0.277 3.588 0.278 1.00 15.00 N ATOM 64 CA LYS A 4 -0.852 3.218 1.593 1.00 15.00 C ATOM 65 C LYS A 4 -1.794 2.033 1.409 1.00 15.00 C ATOM 66 O LYS A 4 -1.732 1.061 2.136 1.00 15.00 O ATOM 67 CB LYS A 4 -1.581 4.467 2.057 1.00 15.00 C ATOM 68 CG LYS A 4 -0.550 5.563 2.281 1.00 15.00 C ATOM 69 CD LYS A 4 -0.721 6.161 3.681 1.00 15.00 C ATOM 70 CE LYS A 4 0.654 6.364 4.321 1.00 15.00 C ATOM 71 NZ LYS A 4 1.306 7.424 3.501 1.00 15.00 N ATOM 0 H LYS A 4 -0.949 3.923 -0.412 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.109 2.909 2.328 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.312 4.779 1.311 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -2.130 4.267 2.977 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.455 5.157 2.170 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.664 6.342 1.527 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.249 7.112 3.620 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.327 5.499 4.299 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.563 6.670 5.363 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.235 5.442 4.309 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 2.111 7.823 4.026 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.645 7.013 2.608 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 0.618 8.177 3.297 1.00 15.00 H new ATOM 85 N ILE A 5 -2.622 2.079 0.403 1.00 15.00 N ATOM 86 CA ILE A 5 -3.519 0.922 0.128 1.00 15.00 C ATOM 87 C ILE A 5 -2.631 -0.200 -0.400 1.00 15.00 C ATOM 88 O ILE A 5 -2.828 -1.366 -0.124 1.00 15.00 O ATOM 89 CB ILE A 5 -4.486 1.401 -0.955 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.228 2.642 -0.470 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.495 0.296 -1.269 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.722 3.437 -1.677 1.00 15.00 C ATOM 0 H ILE A 5 -2.716 2.866 -0.239 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.071 0.567 0.998 1.00 15.00 H new ATOM 0 HB ILE A 5 -3.922 1.645 -1.855 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.070 2.354 0.160 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.569 3.258 0.141 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.183 0.640 -2.041 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -4.967 -0.590 -1.622 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.056 0.048 -0.368 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -6.253 4.325 -1.335 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -4.871 3.736 -2.289 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -6.395 2.818 -2.270 1.00 15.00 H new ATOM 104 N TRP A 6 -1.621 0.185 -1.133 1.00 15.00 N ATOM 105 CA TRP A 6 -0.645 -0.793 -1.681 1.00 15.00 C ATOM 106 C TRP A 6 0.036 -1.489 -0.529 1.00 15.00 C ATOM 107 O TRP A 6 -0.012 -2.693 -0.372 1.00 15.00 O ATOM 108 CB TRP A 6 0.385 0.065 -2.418 1.00 15.00 C ATOM 109 CG TRP A 6 -0.211 0.613 -3.650 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.127 0.024 -4.837 1.00 15.00 C ATOM 111 CD2 TRP A 6 -0.957 1.838 -3.841 1.00 15.00 C ATOM 112 NE1 TRP A 6 -0.784 0.793 -5.772 1.00 15.00 N ATOM 113 CE2 TRP A 6 -1.317 1.930 -5.203 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.356 2.862 -2.973 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.049 3.006 -5.693 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.096 3.953 -3.460 1.00 15.00 C ATOM 117 CH2 TRP A 6 -2.443 4.023 -4.819 1.00 15.00 C ATOM 0 H TRP A 6 -1.430 1.157 -1.378 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.108 -1.542 -2.324 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.723 0.877 -1.774 1.00 15.00 H new ATOM 0 HB3 TRP A 6 1.262 -0.534 -2.663 1.00 15.00 H new ATOM 0 HD1 TRP A 6 0.377 -0.910 -5.038 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -0.866 0.552 -6.760 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.094 2.813 -1.926 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -2.311 3.055 -6.740 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.399 4.741 -2.786 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.014 4.862 -5.188 1.00 15.00 H new ATOM 128 N PHE A 7 0.648 -0.701 0.292 1.00 15.00 N ATOM 129 CA PHE A 7 1.339 -1.243 1.497 1.00 15.00 C ATOM 130 C PHE A 7 0.364 -2.130 2.277 1.00 15.00 C ATOM 131 O PHE A 7 0.753 -2.934 3.101 1.00 15.00 O ATOM 132 CB PHE A 7 1.708 -0.004 2.317 1.00 15.00 C ATOM 133 CG PHE A 7 2.224 -0.419 3.674 1.00 15.00 C ATOM 134 CD1 PHE A 7 3.332 -1.267 3.773 1.00 15.00 C ATOM 135 CD2 PHE A 7 1.592 0.046 4.834 1.00 15.00 C ATOM 136 CE1 PHE A 7 3.811 -1.650 5.032 1.00 15.00 C ATOM 137 CE2 PHE A 7 2.071 -0.336 6.093 1.00 15.00 C ATOM 138 CZ PHE A 7 3.181 -1.184 6.192 1.00 15.00 C ATOM 0 H PHE A 7 0.704 0.312 0.185 1.00 15.00 H new ATOM 0 HA PHE A 7 2.213 -1.847 1.256 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.466 0.577 1.792 1.00 15.00 H new ATOM 0 HB3 PHE A 7 0.836 0.640 2.431 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.818 -1.627 2.878 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.735 0.699 4.757 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.666 -2.305 5.108 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.584 0.023 6.988 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.551 -1.478 7.163 1.00 15.00 H new ATOM 148 N ARG A 8 -0.905 -1.963 2.027 1.00 15.00 N ATOM 149 CA ARG A 8 -1.933 -2.747 2.735 1.00 15.00 C ATOM 150 C ARG A 8 -2.308 -4.010 1.949 1.00 15.00 C ATOM 151 O ARG A 8 -2.945 -4.904 2.469 1.00 15.00 O ATOM 152 CB ARG A 8 -3.095 -1.775 2.796 1.00 15.00 C ATOM 153 CG ARG A 8 -3.940 -2.068 4.023 1.00 15.00 C ATOM 154 CD ARG A 8 -3.101 -1.740 5.257 1.00 15.00 C ATOM 155 NE ARG A 8 -3.870 -0.695 5.991 1.00 15.00 N ATOM 156 CZ ARG A 8 -3.564 -0.409 7.227 1.00 15.00 C ATOM 157 NH1 ARG A 8 -2.588 0.417 7.483 1.00 15.00 N ATOM 158 NH2 ARG A 8 -4.235 -0.950 8.207 1.00 15.00 N ATOM 0 H ARG A 8 -1.272 -1.299 1.345 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.611 -3.106 3.713 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.724 -0.751 2.834 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.702 -1.861 1.895 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.851 -1.470 4.011 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -4.245 -3.114 4.036 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -2.950 -2.624 5.876 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -2.113 -1.376 4.975 1.00 15.00 H new ATOM 0 HE ARG A 8 -4.635 -0.204 5.528 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -2.064 0.840 6.717 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -2.349 0.640 8.449 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -4.998 -1.596 8.007 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -3.996 -0.727 9.173 1.00 15.00 H new ATOM 172 N LYS A 9 -1.919 -4.092 0.703 1.00 15.00 N ATOM 173 CA LYS A 9 -2.257 -5.299 -0.106 1.00 15.00 C ATOM 174 C LYS A 9 -1.123 -6.322 -0.012 1.00 15.00 C ATOM 175 O LYS A 9 -1.224 -7.315 0.681 1.00 15.00 O ATOM 176 CB LYS A 9 -2.405 -4.783 -1.538 1.00 15.00 C ATOM 177 CG LYS A 9 -3.719 -4.011 -1.672 1.00 15.00 C ATOM 178 CD LYS A 9 -4.898 -4.982 -1.578 1.00 15.00 C ATOM 179 CE LYS A 9 -6.201 -4.229 -1.858 1.00 15.00 C ATOM 180 NZ LYS A 9 -7.282 -5.182 -1.482 1.00 15.00 N ATOM 0 H LYS A 9 -1.383 -3.376 0.212 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.163 -5.796 0.240 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.564 -4.137 -1.791 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.388 -5.617 -2.239 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -3.792 -3.258 -0.887 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -3.746 -3.482 -2.625 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.773 -5.794 -2.295 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.932 -5.435 -0.587 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.261 -3.312 -1.272 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.274 -3.942 -2.907 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -8.208 -4.738 -1.646 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -7.203 -6.042 -2.061 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -7.191 -5.432 -0.477 1.00 15.00 H new ATOM 194 N TRP A 10 -0.042 -6.080 -0.703 1.00 15.00 N ATOM 195 CA TRP A 10 1.105 -7.021 -0.660 1.00 15.00 C ATOM 196 C TRP A 10 1.991 -6.683 0.552 1.00 15.00 C ATOM 197 O TRP A 10 1.587 -6.836 1.688 1.00 15.00 O ATOM 198 CB TRP A 10 1.848 -6.772 -1.979 1.00 15.00 C ATOM 199 CG TRP A 10 0.888 -6.660 -3.117 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.026 -5.802 -4.144 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.344 -7.394 -3.359 1.00 15.00 C ATOM 202 NE1 TRP A 10 -0.041 -5.970 -5.007 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.911 -6.940 -4.567 1.00 15.00 C ATOM 204 CE3 TRP A 10 -1.010 -8.398 -2.657 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.103 -7.469 -5.062 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.211 -8.938 -3.144 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.758 -8.474 -4.347 1.00 15.00 C ATOM 0 H TRP A 10 0.093 -5.263 -1.299 1.00 15.00 H new ATOM 0 HA TRP A 10 0.810 -8.065 -0.556 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.436 -5.858 -1.903 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.548 -7.587 -2.167 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.836 -5.099 -4.273 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.168 -5.438 -5.868 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.597 -8.764 -1.729 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.516 -7.104 -5.991 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.715 -9.715 -2.588 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.682 -8.891 -4.720 1.00 15.00 H new ATOM 218 N LYS A 11 3.182 -6.200 0.314 1.00 15.00 N ATOM 219 CA LYS A 11 4.093 -5.819 1.421 1.00 15.00 C ATOM 220 C LYS A 11 5.112 -4.852 0.838 1.00 15.00 C ATOM 221 O LYS A 11 6.276 -4.863 1.186 1.00 15.00 O ATOM 222 CB LYS A 11 4.771 -7.109 1.890 1.00 15.00 C ATOM 223 CG LYS A 11 5.389 -7.828 0.693 1.00 15.00 C ATOM 224 CD LYS A 11 4.394 -8.856 0.164 1.00 15.00 C ATOM 225 CE LYS A 11 4.482 -8.919 -1.363 1.00 15.00 C ATOM 226 NZ LYS A 11 5.684 -9.753 -1.644 1.00 15.00 N ATOM 0 H LYS A 11 3.564 -6.053 -0.620 1.00 15.00 H new ATOM 0 HA LYS A 11 3.584 -5.346 2.261 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.541 -6.880 2.627 1.00 15.00 H new ATOM 0 HB3 LYS A 11 4.044 -7.756 2.380 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.641 -7.111 -0.088 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.317 -8.319 0.986 1.00 15.00 H new ATOM 0 HD2 LYS A 11 4.607 -9.836 0.591 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.382 -8.588 0.469 1.00 15.00 H new ATOM 0 HE2 LYS A 11 3.584 -9.363 -1.792 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.583 -7.923 -1.794 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 5.773 -9.899 -2.670 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 6.533 -9.269 -1.288 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 5.586 -10.674 -1.170 1.00 15.00 H new ATOM 240 N LYS A 12 4.664 -4.043 -0.093 1.00 15.00 N ATOM 241 CA LYS A 12 5.561 -3.079 -0.783 1.00 15.00 C ATOM 242 C LYS A 12 6.668 -2.562 0.145 1.00 15.00 C ATOM 243 O LYS A 12 6.402 -1.639 0.896 1.00 15.00 O ATOM 244 CB LYS A 12 4.658 -1.934 -1.217 1.00 15.00 C ATOM 245 CG LYS A 12 4.291 -2.113 -2.691 1.00 15.00 C ATOM 246 CD LYS A 12 3.086 -3.044 -2.812 1.00 15.00 C ATOM 247 CE LYS A 12 2.263 -2.649 -4.043 1.00 15.00 C ATOM 248 NZ LYS A 12 0.853 -3.016 -3.719 1.00 15.00 N ATOM 249 OXT LYS A 12 7.762 -3.099 0.085 1.00 15.00 O ATOM 0 H LYS A 12 3.693 -4.015 -0.405 1.00 15.00 H new ATOM 0 HA LYS A 12 6.070 -3.552 -1.623 1.00 15.00 H new ATOM 0 HB2 LYS A 12 3.756 -1.915 -0.605 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.164 -0.980 -1.069 1.00 15.00 H new ATOM 0 HG2 LYS A 12 4.062 -1.146 -3.139 1.00 15.00 H new ATOM 0 HG3 LYS A 12 5.138 -2.526 -3.239 1.00 15.00 H new ATOM 0 HD2 LYS A 12 3.418 -4.078 -2.899 1.00 15.00 H new ATOM 0 HD3 LYS A 12 2.472 -2.981 -1.914 1.00 15.00 H new ATOM 0 HE2 LYS A 12 2.353 -1.582 -4.249 1.00 15.00 H new ATOM 0 HE3 LYS A 12 2.610 -3.175 -4.932 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 0.204 -2.403 -4.252 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 0.684 -4.009 -3.979 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 0.688 -2.893 -2.700 1.00 15.00 H new TER 263 LYS A 12