USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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+ 172:sc= 0 (180deg=-0.0131) USER MOD Single : A 2 GLN : amide:sc= -0.77 K(o=-0.77,f=-1.4) USER MOD Single : A 4 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 11 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.143) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.862 8.961 -4.183 1.00 15.00 N ATOM 2 CA ARG A 1 3.503 7.527 -3.976 1.00 15.00 C ATOM 3 C ARG A 1 2.495 7.397 -2.830 1.00 15.00 C ATOM 4 O ARG A 1 2.825 7.592 -1.676 1.00 15.00 O ATOM 5 CB ARG A 1 4.819 6.834 -3.613 1.00 15.00 C ATOM 6 CG ARG A 1 5.138 5.763 -4.653 1.00 15.00 C ATOM 7 CD ARG A 1 5.546 6.437 -5.954 1.00 15.00 C ATOM 8 NE ARG A 1 6.972 6.815 -5.760 1.00 15.00 N ATOM 9 CZ ARG A 1 7.744 7.009 -6.795 1.00 15.00 C ATOM 10 NH1 ARG A 1 7.369 7.818 -7.747 1.00 15.00 N ATOM 11 NH2 ARG A 1 8.892 6.392 -6.879 1.00 15.00 N ATOM 0 H1 ARG A 1 4.643 9.028 -4.866 1.00 15.00 H new ATOM 0 H2 ARG A 1 3.036 9.476 -4.549 1.00 15.00 H new ATOM 0 H3 ARG A 1 4.157 9.379 -3.278 1.00 15.00 H new ATOM 0 HA ARG A 1 3.042 7.085 -4.859 1.00 15.00 H new ATOM 0 HB2 ARG A 1 5.627 7.565 -3.569 1.00 15.00 H new ATOM 0 HB3 ARG A 1 4.743 6.383 -2.623 1.00 15.00 H new ATOM 0 HG2 ARG A 1 5.941 5.119 -4.295 1.00 15.00 H new ATOM 0 HG3 ARG A 1 4.268 5.127 -4.816 1.00 15.00 H new ATOM 0 HD2 ARG A 1 5.428 5.762 -6.802 1.00 15.00 H new ATOM 0 HD3 ARG A 1 4.929 7.313 -6.155 1.00 15.00 H new ATOM 0 HE ARG A 1 7.347 6.923 -4.818 1.00 15.00 H new ATOM 0 HH11 ARG A 1 6.472 8.300 -7.683 1.00 15.00 H new ATOM 0 HH12 ARG A 1 7.973 7.969 -8.555 1.00 15.00 H new ATOM 0 HH21 ARG A 1 9.186 5.758 -6.136 1.00 15.00 H new ATOM 0 HH22 ARG A 1 9.495 6.544 -7.688 1.00 15.00 H new ATOM 27 N GLN A 2 1.269 7.069 -3.140 1.00 15.00 N ATOM 28 CA GLN A 2 0.241 6.924 -2.068 1.00 15.00 C ATOM 29 C GLN A 2 0.633 5.803 -1.109 1.00 15.00 C ATOM 30 O GLN A 2 0.514 5.933 0.089 1.00 15.00 O ATOM 31 CB GLN A 2 -1.051 6.572 -2.798 1.00 15.00 C ATOM 32 CG GLN A 2 -1.773 7.855 -3.201 1.00 15.00 C ATOM 33 CD GLN A 2 -0.949 8.598 -4.253 1.00 15.00 C ATOM 34 OE1 GLN A 2 -0.633 8.050 -5.292 1.00 15.00 O ATOM 35 NE2 GLN A 2 -0.587 9.830 -4.029 1.00 15.00 N ATOM 0 H GLN A 2 0.935 6.895 -4.088 1.00 15.00 H new ATOM 0 HA GLN A 2 0.138 7.832 -1.473 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -0.830 5.973 -3.682 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.692 5.968 -2.155 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -2.761 7.619 -3.598 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -1.923 8.489 -2.328 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -0.852 10.289 -3.158 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -0.039 10.335 -4.725 1.00 15.00 H new ATOM 44 N ILE A 3 1.122 4.716 -1.638 1.00 15.00 N ATOM 45 CA ILE A 3 1.556 3.573 -0.800 1.00 15.00 C ATOM 46 C ILE A 3 0.627 3.313 0.400 1.00 15.00 C ATOM 47 O ILE A 3 1.060 2.924 1.466 1.00 15.00 O ATOM 48 CB ILE A 3 2.972 3.956 -0.387 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.796 2.683 -0.337 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.003 4.672 0.973 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.203 1.744 0.713 1.00 15.00 C ATOM 0 H ILE A 3 1.240 4.573 -2.641 1.00 15.00 H new ATOM 0 HA ILE A 3 1.519 2.626 -1.338 1.00 15.00 H new ATOM 0 HB ILE A 3 3.383 4.657 -1.113 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.801 2.200 -1.314 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.832 2.915 -0.091 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.032 4.926 1.227 1.00 15.00 H new ATOM 0 HG22 ILE A 3 2.407 5.583 0.918 1.00 15.00 H new ATOM 0 HG23 ILE A 3 2.592 4.015 1.739 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.791 0.827 0.754 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.221 2.231 1.688 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.174 1.504 0.447 1.00 15.00 H new ATOM 63 N LYS A 4 -0.647 3.500 0.231 1.00 15.00 N ATOM 64 CA LYS A 4 -1.583 3.232 1.347 1.00 15.00 C ATOM 65 C LYS A 4 -2.466 2.043 0.981 1.00 15.00 C ATOM 66 O LYS A 4 -2.638 1.123 1.755 1.00 15.00 O ATOM 67 CB LYS A 4 -2.381 4.515 1.493 1.00 15.00 C ATOM 68 CG LYS A 4 -1.428 5.628 1.891 1.00 15.00 C ATOM 69 CD LYS A 4 -1.944 6.322 3.152 1.00 15.00 C ATOM 70 CE LYS A 4 -1.158 7.613 3.384 1.00 15.00 C ATOM 71 NZ LYS A 4 -2.155 8.581 3.924 1.00 15.00 N ATOM 0 H LYS A 4 -1.080 3.827 -0.633 1.00 15.00 H new ATOM 0 HA LYS A 4 -1.090 2.974 2.284 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.880 4.760 0.556 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -3.159 4.394 2.247 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.433 5.221 2.070 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -1.336 6.349 1.079 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -3.006 6.544 3.048 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.839 5.661 4.012 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -0.340 7.456 4.087 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.716 7.978 2.457 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.689 9.492 4.108 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -2.918 8.716 3.231 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -2.554 8.211 4.810 1.00 15.00 H new ATOM 85 N ILE A 5 -2.975 2.031 -0.218 1.00 15.00 N ATOM 86 CA ILE A 5 -3.793 0.870 -0.666 1.00 15.00 C ATOM 87 C ILE A 5 -2.834 -0.291 -0.929 1.00 15.00 C ATOM 88 O ILE A 5 -3.208 -1.447 -0.953 1.00 15.00 O ATOM 89 CB ILE A 5 -4.473 1.324 -1.962 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.121 2.700 -1.768 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.549 0.311 -2.356 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.840 2.752 -0.419 1.00 15.00 C ATOM 0 H ILE A 5 -2.860 2.774 -0.907 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.538 0.549 0.062 1.00 15.00 H new ATOM 0 HB ILE A 5 -3.722 1.391 -2.749 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.361 3.479 -1.815 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.828 2.896 -2.574 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.033 0.634 -3.278 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.090 -0.666 -2.510 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.292 0.242 -1.561 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -6.298 3.733 -0.288 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -6.613 1.984 -0.389 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -5.123 2.577 0.383 1.00 15.00 H new ATOM 104 N TRP A 6 -1.584 0.040 -1.105 1.00 15.00 N ATOM 105 CA TRP A 6 -0.534 -0.987 -1.346 1.00 15.00 C ATOM 106 C TRP A 6 -0.104 -1.562 -0.019 1.00 15.00 C ATOM 107 O TRP A 6 -0.181 -2.747 0.234 1.00 15.00 O ATOM 108 CB TRP A 6 0.632 -0.210 -1.949 1.00 15.00 C ATOM 109 CG TRP A 6 0.275 0.258 -3.302 1.00 15.00 C ATOM 110 CD1 TRP A 6 0.600 -0.390 -4.414 1.00 15.00 C ATOM 111 CD2 TRP A 6 -0.447 1.448 -3.705 1.00 15.00 C ATOM 112 NE1 TRP A 6 0.120 0.307 -5.502 1.00 15.00 N ATOM 113 CE2 TRP A 6 -0.536 1.455 -5.113 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.027 2.506 -2.993 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -1.182 2.478 -5.798 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -1.681 3.544 -3.678 1.00 15.00 C ATOM 117 CH2 TRP A 6 -1.758 3.529 -5.080 1.00 15.00 C ATOM 0 H TRP A 6 -1.241 1.000 -1.091 1.00 15.00 H new ATOM 0 HA TRP A 6 -0.875 -1.799 -1.987 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.881 0.640 -1.314 1.00 15.00 H new ATOM 0 HB3 TRP A 6 1.518 -0.844 -1.995 1.00 15.00 H new ATOM 0 HD1 TRP A 6 1.153 -1.317 -4.459 1.00 15.00 H new ATOM 0 HE1 TRP A 6 0.236 0.011 -6.471 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -0.971 2.524 -1.915 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -1.238 2.460 -6.876 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.126 4.357 -3.124 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -2.262 4.329 -5.603 1.00 15.00 H new ATOM 128 N PHE A 7 0.330 -0.693 0.833 1.00 15.00 N ATOM 129 CA PHE A 7 0.764 -1.107 2.200 1.00 15.00 C ATOM 130 C PHE A 7 -0.321 -1.981 2.835 1.00 15.00 C ATOM 131 O PHE A 7 -0.083 -2.710 3.777 1.00 15.00 O ATOM 132 CB PHE A 7 0.900 0.209 2.973 1.00 15.00 C ATOM 133 CG PHE A 7 1.145 -0.083 4.435 1.00 15.00 C ATOM 134 CD1 PHE A 7 2.220 -0.893 4.816 1.00 15.00 C ATOM 135 CD2 PHE A 7 0.294 0.455 5.408 1.00 15.00 C ATOM 136 CE1 PHE A 7 2.446 -1.166 6.171 1.00 15.00 C ATOM 137 CE2 PHE A 7 0.518 0.183 6.762 1.00 15.00 C ATOM 138 CZ PHE A 7 1.595 -0.627 7.144 1.00 15.00 C ATOM 0 H PHE A 7 0.407 0.307 0.645 1.00 15.00 H new ATOM 0 HA PHE A 7 1.690 -1.682 2.196 1.00 15.00 H new ATOM 0 HB2 PHE A 7 1.723 0.797 2.567 1.00 15.00 H new ATOM 0 HB3 PHE A 7 -0.005 0.805 2.858 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.876 -1.308 4.065 1.00 15.00 H new ATOM 0 HD2 PHE A 7 -0.536 1.080 5.113 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.276 -1.792 6.465 1.00 15.00 H new ATOM 0 HE2 PHE A 7 -0.139 0.597 7.512 1.00 15.00 H new ATOM 0 HZ PHE A 7 1.769 -0.836 8.189 1.00 15.00 H new ATOM 148 N ARG A 8 -1.518 -1.881 2.328 1.00 15.00 N ATOM 149 CA ARG A 8 -2.646 -2.656 2.878 1.00 15.00 C ATOM 150 C ARG A 8 -2.818 -3.995 2.151 1.00 15.00 C ATOM 151 O ARG A 8 -3.676 -4.785 2.496 1.00 15.00 O ATOM 152 CB ARG A 8 -3.822 -1.737 2.611 1.00 15.00 C ATOM 153 CG ARG A 8 -4.903 -1.982 3.650 1.00 15.00 C ATOM 154 CD ARG A 8 -4.366 -1.511 4.999 1.00 15.00 C ATOM 155 NE ARG A 8 -5.304 -0.441 5.446 1.00 15.00 N ATOM 156 CZ ARG A 8 -5.083 0.194 6.566 1.00 15.00 C ATOM 157 NH1 ARG A 8 -4.697 -0.466 7.624 1.00 15.00 N ATOM 158 NH2 ARG A 8 -5.246 1.487 6.626 1.00 15.00 N ATOM 0 H ARG A 8 -1.759 -1.280 1.540 1.00 15.00 H new ATOM 0 HA ARG A 8 -2.520 -2.921 3.928 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -3.499 -0.696 2.645 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -4.217 -1.916 1.611 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -5.813 -1.440 3.390 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -5.162 -3.040 3.690 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -4.334 -2.330 5.717 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -3.349 -1.129 4.906 1.00 15.00 H new ATOM 0 HE ARG A 8 -6.117 -0.205 4.878 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -4.568 -1.477 7.576 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -4.524 0.029 8.499 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -5.546 2.002 5.798 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -5.073 1.983 7.501 1.00 15.00 H new ATOM 172 N LYS A 9 -2.022 -4.260 1.148 1.00 15.00 N ATOM 173 CA LYS A 9 -2.162 -5.547 0.412 1.00 15.00 C ATOM 174 C LYS A 9 -0.864 -6.357 0.507 1.00 15.00 C ATOM 175 O LYS A 9 -0.755 -7.279 1.291 1.00 15.00 O ATOM 176 CB LYS A 9 -2.445 -5.141 -1.035 1.00 15.00 C ATOM 177 CG LYS A 9 -3.948 -4.943 -1.229 1.00 15.00 C ATOM 178 CD LYS A 9 -4.653 -6.301 -1.222 1.00 15.00 C ATOM 179 CE LYS A 9 -6.164 -6.094 -1.336 1.00 15.00 C ATOM 180 NZ LYS A 9 -6.764 -7.158 -0.484 1.00 15.00 N ATOM 0 H LYS A 9 -1.284 -3.642 0.809 1.00 15.00 H new ATOM 0 HA LYS A 9 -2.953 -6.176 0.820 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.913 -4.221 -1.275 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.078 -5.908 -1.717 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.347 -4.312 -0.435 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.138 -4.429 -2.171 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.296 -6.912 -2.051 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.418 -6.840 -0.304 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.454 -5.102 -0.991 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.497 -6.181 -2.370 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -7.801 -7.081 -0.511 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -6.477 -8.092 -0.841 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -6.434 -7.045 0.496 1.00 15.00 H new ATOM 194 N TRP A 10 0.116 -6.026 -0.292 1.00 15.00 N ATOM 195 CA TRP A 10 1.397 -6.771 -0.262 1.00 15.00 C ATOM 196 C TRP A 10 2.390 -6.065 0.679 1.00 15.00 C ATOM 197 O TRP A 10 2.164 -5.969 1.869 1.00 15.00 O ATOM 198 CB TRP A 10 1.873 -6.731 -1.718 1.00 15.00 C ATOM 199 CG TRP A 10 0.726 -6.985 -2.646 1.00 15.00 C ATOM 200 CD1 TRP A 10 0.557 -6.383 -3.838 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.410 -7.879 -2.477 1.00 15.00 C ATOM 202 NE1 TRP A 10 -0.605 -6.860 -4.415 1.00 15.00 N ATOM 203 CE2 TRP A 10 -1.236 -7.783 -3.616 1.00 15.00 C ATOM 204 CE3 TRP A 10 -0.794 -8.753 -1.460 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.405 -8.534 -3.740 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -1.969 -9.514 -1.573 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.774 -9.404 -2.714 1.00 15.00 C ATOM 0 H TRP A 10 0.078 -5.263 -0.968 1.00 15.00 H new ATOM 0 HA TRP A 10 1.303 -7.791 0.109 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.318 -5.760 -1.936 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.649 -7.480 -1.875 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.220 -5.649 -4.272 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.953 -6.562 -5.326 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.181 -8.846 -0.576 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -3.020 -8.443 -4.623 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.253 -10.187 -0.777 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.677 -9.991 -2.799 1.00 15.00 H new ATOM 218 N LYS A 11 3.479 -5.562 0.155 1.00 15.00 N ATOM 219 CA LYS A 11 4.476 -4.851 1.004 1.00 15.00 C ATOM 220 C LYS A 11 5.434 -4.098 0.087 1.00 15.00 C ATOM 221 O LYS A 11 6.602 -3.947 0.381 1.00 15.00 O ATOM 222 CB LYS A 11 5.214 -5.933 1.798 1.00 15.00 C ATOM 223 CG LYS A 11 5.899 -6.903 0.838 1.00 15.00 C ATOM 224 CD LYS A 11 4.919 -8.016 0.475 1.00 15.00 C ATOM 225 CE LYS A 11 4.843 -8.159 -1.047 1.00 15.00 C ATOM 226 NZ LYS A 11 6.156 -8.739 -1.448 1.00 15.00 N ATOM 0 H LYS A 11 3.720 -5.615 -0.835 1.00 15.00 H new ATOM 0 HA LYS A 11 4.017 -4.133 1.683 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.953 -5.474 2.455 1.00 15.00 H new ATOM 0 HB3 LYS A 11 4.512 -6.472 2.435 1.00 15.00 H new ATOM 0 HG2 LYS A 11 6.223 -6.378 -0.061 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.792 -7.323 1.301 1.00 15.00 H new ATOM 0 HD2 LYS A 11 5.240 -8.957 0.923 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.932 -7.791 0.879 1.00 15.00 H new ATOM 0 HE2 LYS A 11 4.019 -8.809 -1.341 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.675 -7.194 -1.526 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 6.098 -9.085 -2.427 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 6.893 -8.008 -1.382 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 6.394 -9.529 -0.815 1.00 15.00 H new ATOM 240 N LYS A 12 4.923 -3.657 -1.039 1.00 15.00 N ATOM 241 CA LYS A 12 5.736 -2.928 -2.066 1.00 15.00 C ATOM 242 C LYS A 12 7.244 -2.975 -1.771 1.00 15.00 C ATOM 243 O LYS A 12 7.788 -4.067 -1.751 1.00 15.00 O ATOM 244 CB LYS A 12 5.220 -1.475 -2.086 1.00 15.00 C ATOM 245 CG LYS A 12 4.632 -1.075 -0.726 1.00 15.00 C ATOM 246 CD LYS A 12 5.739 -1.054 0.325 1.00 15.00 C ATOM 247 CE LYS A 12 6.453 0.300 0.289 1.00 15.00 C ATOM 248 NZ LYS A 12 7.244 0.352 1.550 1.00 15.00 N ATOM 249 OXT LYS A 12 7.827 -1.920 -1.579 1.00 15.00 O ATOM 0 H LYS A 12 3.943 -3.777 -1.296 1.00 15.00 H new ATOM 0 HA LYS A 12 5.619 -3.407 -3.038 1.00 15.00 H new ATOM 0 HB2 LYS A 12 6.036 -0.800 -2.345 1.00 15.00 H new ATOM 0 HB3 LYS A 12 4.460 -1.367 -2.860 1.00 15.00 H new ATOM 0 HG2 LYS A 12 4.164 -0.093 -0.796 1.00 15.00 H new ATOM 0 HG3 LYS A 12 3.853 -1.779 -0.434 1.00 15.00 H new ATOM 0 HD2 LYS A 12 5.318 -1.229 1.315 1.00 15.00 H new ATOM 0 HD3 LYS A 12 6.451 -1.857 0.135 1.00 15.00 H new ATOM 0 HE2 LYS A 12 7.098 0.383 -0.585 1.00 15.00 H new ATOM 0 HE3 LYS A 12 5.739 1.122 0.237 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 7.762 1.252 1.598 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 6.603 0.278 2.365 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 7.920 -0.438 1.568 1.00 15.00 H new TER 263 LYS A 12