USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 148 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 5 SER OG : rot 121:sc= 0.00634 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000875) USER MOD ----------------------------------------------------------------- ATOM 10 N GLY A 2 0.830 1.697 -4.092 1.00 43.42 N ATOM 11 CA GLY A 2 0.884 1.462 -5.521 1.00 14.41 C ATOM 12 C GLY A 2 1.845 0.347 -5.872 1.00 54.21 C ATOM 13 O GLY A 2 2.527 -0.181 -4.995 1.00 52.42 O ATOM 0 HA2 GLY A 2 -0.112 1.211 -5.886 1.00 14.41 H new ATOM 0 HA3 GLY A 2 1.188 2.377 -6.029 1.00 14.41 H new ATOM 17 N LEU A 3 1.911 -0.010 -7.149 1.00 73.41 N ATOM 18 CA LEU A 3 2.798 -1.083 -7.593 1.00 14.22 C ATOM 19 C LEU A 3 4.266 -0.651 -7.535 1.00 42.04 C ATOM 20 O LEU A 3 5.170 -1.480 -7.600 1.00 53.21 O ATOM 21 CB LEU A 3 2.408 -1.585 -8.996 1.00 34.34 C ATOM 22 CG LEU A 3 2.392 -0.546 -10.126 1.00 44.11 C ATOM 23 CD1 LEU A 3 3.791 -0.315 -10.685 1.00 32.34 C ATOM 24 CD2 LEU A 3 1.445 -0.994 -11.230 1.00 42.14 C ATOM 0 H LEU A 3 1.365 0.424 -7.893 1.00 73.41 H new ATOM 0 HA LEU A 3 2.679 -1.919 -6.904 1.00 14.22 H new ATOM 0 HB2 LEU A 3 3.099 -2.380 -9.276 1.00 34.34 H new ATOM 0 HB3 LEU A 3 1.416 -2.032 -8.933 1.00 34.34 H new ATOM 0 HG LEU A 3 2.039 0.400 -9.715 1.00 44.11 H new ATOM 0 HD11 LEU A 3 3.746 0.426 -11.483 1.00 32.34 H new ATOM 0 HD12 LEU A 3 4.445 0.046 -9.891 1.00 32.34 H new ATOM 0 HD13 LEU A 3 4.184 -1.252 -11.081 1.00 32.34 H new ATOM 0 HD21 LEU A 3 1.439 -0.251 -12.028 1.00 42.14 H new ATOM 0 HD22 LEU A 3 1.778 -1.952 -11.628 1.00 42.14 H new ATOM 0 HD23 LEU A 3 0.438 -1.099 -10.825 1.00 42.14 H new ATOM 36 N ARG A 4 4.509 0.649 -7.419 1.00 71.42 N ATOM 37 CA ARG A 4 5.869 1.140 -7.223 1.00 11.42 C ATOM 38 C ARG A 4 6.298 0.890 -5.774 1.00 64.21 C ATOM 39 O ARG A 4 7.484 0.841 -5.453 1.00 11.31 O ATOM 40 CB ARG A 4 5.975 2.637 -7.575 1.00 32.21 C ATOM 41 CG ARG A 4 5.556 3.597 -6.463 1.00 20.20 C ATOM 42 CD ARG A 4 4.062 3.553 -6.166 1.00 4.53 C ATOM 43 NE ARG A 4 3.257 4.027 -7.289 1.00 22.30 N ATOM 44 CZ ARG A 4 2.465 5.098 -7.239 1.00 12.04 C ATOM 45 NH1 ARG A 4 2.407 5.841 -6.139 1.00 31.13 N ATOM 46 NH2 ARG A 4 1.735 5.427 -8.294 1.00 71.22 N ATOM 0 H ARG A 4 3.793 1.375 -7.456 1.00 71.42 H new ATOM 0 HA ARG A 4 6.538 0.599 -7.892 1.00 11.42 H new ATOM 0 HB2 ARG A 4 7.006 2.856 -7.854 1.00 32.21 H new ATOM 0 HB3 ARG A 4 5.359 2.832 -8.453 1.00 32.21 H new ATOM 0 HG2 ARG A 4 6.108 3.355 -5.555 1.00 20.20 H new ATOM 0 HG3 ARG A 4 5.835 4.613 -6.744 1.00 20.20 H new ATOM 0 HD2 ARG A 4 3.773 2.531 -5.921 1.00 4.53 H new ATOM 0 HD3 ARG A 4 3.851 4.163 -5.288 1.00 4.53 H new ATOM 0 HE ARG A 4 3.304 3.507 -8.165 1.00 22.30 H new ATOM 0 HH11 ARG A 4 2.971 5.593 -5.326 1.00 31.13 H new ATOM 0 HH12 ARG A 4 1.799 6.659 -6.108 1.00 31.13 H new ATOM 0 HH21 ARG A 4 1.780 4.861 -9.142 1.00 71.22 H new ATOM 0 HH22 ARG A 4 1.128 6.246 -8.259 1.00 71.22 H new ATOM 60 N SER A 5 5.301 0.742 -4.910 1.00 10.12 N ATOM 61 CA SER A 5 5.510 0.498 -3.492 1.00 61.40 C ATOM 62 C SER A 5 5.768 -0.979 -3.204 1.00 10.04 C ATOM 63 O SER A 5 6.246 -1.311 -2.126 1.00 41.10 O ATOM 64 CB SER A 5 4.299 0.980 -2.698 1.00 1.13 C ATOM 65 OG SER A 5 4.018 2.340 -2.980 1.00 41.50 O ATOM 0 H SER A 5 4.318 0.789 -5.178 1.00 10.12 H new ATOM 0 HA SER A 5 6.395 1.055 -3.185 1.00 61.40 H new ATOM 0 HB2 SER A 5 3.431 0.367 -2.942 1.00 1.13 H new ATOM 0 HB3 SER A 5 4.486 0.857 -1.631 1.00 1.13 H new ATOM 0 HG SER A 5 3.107 2.419 -3.334 1.00 41.50 H new ATOM 71 N LEU A 6 5.437 -1.848 -4.173 1.00 4.45 N ATOM 72 CA LEU A 6 5.404 -3.311 -3.975 1.00 55.14 C ATOM 73 C LEU A 6 6.542 -3.844 -3.104 1.00 15.44 C ATOM 74 O LEU A 6 6.292 -4.634 -2.199 1.00 71.22 O ATOM 75 CB LEU A 6 5.420 -4.040 -5.320 1.00 21.15 C ATOM 76 CG LEU A 6 4.132 -3.940 -6.136 1.00 21.11 C ATOM 77 CD1 LEU A 6 4.257 -4.737 -7.423 1.00 61.51 C ATOM 78 CD2 LEU A 6 2.942 -4.424 -5.323 1.00 71.11 C ATOM 0 H LEU A 6 5.184 -1.558 -5.118 1.00 4.45 H new ATOM 0 HA LEU A 6 4.473 -3.509 -3.444 1.00 55.14 H new ATOM 0 HB2 LEU A 6 6.241 -3.644 -5.918 1.00 21.15 H new ATOM 0 HB3 LEU A 6 5.635 -5.093 -5.140 1.00 21.15 H new ATOM 0 HG LEU A 6 3.968 -2.893 -6.391 1.00 21.11 H new ATOM 0 HD11 LEU A 6 3.331 -4.656 -7.993 1.00 61.51 H new ATOM 0 HD12 LEU A 6 5.083 -4.344 -8.015 1.00 61.51 H new ATOM 0 HD13 LEU A 6 4.446 -5.784 -7.186 1.00 61.51 H new ATOM 0 HD21 LEU A 6 2.035 -4.344 -5.923 1.00 71.11 H new ATOM 0 HD22 LEU A 6 3.097 -5.464 -5.035 1.00 71.11 H new ATOM 0 HD23 LEU A 6 2.840 -3.811 -4.427 1.00 71.11 H new ATOM 90 N GLY A 7 7.772 -3.416 -3.369 1.00 22.13 N ATOM 91 CA GLY A 7 8.907 -3.856 -2.567 1.00 1.32 C ATOM 92 C GLY A 7 8.662 -3.724 -1.068 1.00 22.53 C ATOM 93 O GLY A 7 8.938 -4.646 -0.301 1.00 5.55 O ATOM 0 H GLY A 7 8.007 -2.772 -4.124 1.00 22.13 H new ATOM 0 HA2 GLY A 7 9.130 -4.896 -2.803 1.00 1.32 H new ATOM 0 HA3 GLY A 7 9.786 -3.271 -2.839 1.00 1.32 H new ATOM 97 N ARG A 8 8.131 -2.581 -0.659 1.00 22.14 N ATOM 98 CA ARG A 8 7.829 -2.328 0.744 1.00 64.01 C ATOM 99 C ARG A 8 6.394 -2.746 1.068 1.00 4.02 C ATOM 100 O ARG A 8 6.052 -2.980 2.226 1.00 13.30 O ATOM 101 CB ARG A 8 8.059 -0.851 1.068 1.00 34.35 C ATOM 102 CG ARG A 8 9.445 -0.384 0.664 1.00 31.14 C ATOM 103 CD ARG A 8 9.653 1.103 0.887 1.00 61.24 C ATOM 104 NE ARG A 8 10.877 1.558 0.234 1.00 61.02 N ATOM 105 CZ ARG A 8 11.646 2.553 0.670 1.00 51.13 C ATOM 106 NH1 ARG A 8 11.314 3.235 1.762 1.00 52.13 N ATOM 107 NH2 ARG A 8 12.752 2.866 0.004 1.00 4.34 N ATOM 0 H ARG A 8 7.899 -1.808 -1.283 1.00 22.14 H new ATOM 0 HA ARG A 8 8.497 -2.925 1.364 1.00 64.01 H new ATOM 0 HB2 ARG A 8 7.310 -0.247 0.555 1.00 34.35 H new ATOM 0 HB3 ARG A 8 7.920 -0.690 2.137 1.00 34.35 H new ATOM 0 HG2 ARG A 8 10.191 -0.940 1.232 1.00 31.14 H new ATOM 0 HG3 ARG A 8 9.609 -0.615 -0.388 1.00 31.14 H new ATOM 0 HD2 ARG A 8 8.799 1.657 0.496 1.00 61.24 H new ATOM 0 HD3 ARG A 8 9.706 1.311 1.956 1.00 61.24 H new ATOM 0 HE ARG A 8 11.164 1.078 -0.619 1.00 61.02 H new ATOM 0 HH11 ARG A 8 10.464 2.997 2.273 1.00 52.13 H new ATOM 0 HH12 ARG A 8 11.909 3.996 2.089 1.00 52.13 H new ATOM 0 HH21 ARG A 8 13.007 2.345 -0.835 1.00 4.34 H new ATOM 0 HH22 ARG A 8 13.347 3.627 0.332 1.00 4.34 H new ATOM 121 N LYS A 9 5.564 -2.857 0.035 1.00 34.43 N ATOM 122 CA LYS A 9 4.177 -3.278 0.200 1.00 3.42 C ATOM 123 C LYS A 9 4.105 -4.768 0.535 1.00 14.23 C ATOM 124 O LYS A 9 3.143 -5.237 1.136 1.00 61.33 O ATOM 125 CB LYS A 9 3.371 -2.981 -1.068 1.00 61.03 C ATOM 126 CG LYS A 9 1.876 -3.221 -0.915 1.00 71.51 C ATOM 127 CD LYS A 9 1.120 -2.980 -2.213 1.00 71.41 C ATOM 128 CE LYS A 9 -0.376 -3.184 -2.021 1.00 75.23 C ATOM 129 NZ LYS A 9 -1.131 -3.028 -3.293 1.00 51.20 N ATOM 0 H LYS A 9 5.830 -2.660 -0.930 1.00 34.43 H new ATOM 0 HA LYS A 9 3.745 -2.714 1.027 1.00 3.42 H new ATOM 0 HB2 LYS A 9 3.535 -1.943 -1.357 1.00 61.03 H new ATOM 0 HB3 LYS A 9 3.748 -3.602 -1.881 1.00 61.03 H new ATOM 0 HG2 LYS A 9 1.706 -4.245 -0.582 1.00 71.51 H new ATOM 0 HG3 LYS A 9 1.482 -2.564 -0.139 1.00 71.51 H new ATOM 0 HD2 LYS A 9 1.310 -1.966 -2.565 1.00 71.41 H new ATOM 0 HD3 LYS A 9 1.487 -3.659 -2.983 1.00 71.41 H new ATOM 0 HE2 LYS A 9 -0.556 -4.179 -1.613 1.00 75.23 H new ATOM 0 HE3 LYS A 9 -0.748 -2.467 -1.289 1.00 75.23 H new ATOM 0 HZ1 LYS A 9 -2.145 -3.175 -3.115 1.00 51.20 H new ATOM 0 HZ2 LYS A 9 -0.981 -2.071 -3.670 1.00 51.20 H new ATOM 0 HZ3 LYS A 9 -0.795 -3.729 -3.984 1.00 51.20 H new ATOM 143 N ILE A 10 5.120 -5.511 0.123 1.00 34.31 N ATOM 144 CA ILE A 10 5.240 -6.912 0.502 1.00 61.20 C ATOM 145 C ILE A 10 5.910 -7.011 1.870 1.00 74.32 C ATOM 146 O ILE A 10 5.576 -7.876 2.682 1.00 64.45 O ATOM 147 CB ILE A 10 6.073 -7.717 -0.527 1.00 41.53 C ATOM 148 CG1 ILE A 10 5.508 -7.550 -1.943 1.00 4.43 C ATOM 149 CG2 ILE A 10 6.121 -9.194 -0.149 1.00 23.31 C ATOM 150 CD1 ILE A 10 4.089 -8.050 -2.107 1.00 14.35 C ATOM 0 H ILE A 10 5.873 -5.168 -0.474 1.00 34.31 H new ATOM 0 HA ILE A 10 4.236 -7.336 0.534 1.00 61.20 H new ATOM 0 HB ILE A 10 7.089 -7.322 -0.514 1.00 41.53 H new ATOM 0 HG12 ILE A 10 5.543 -6.495 -2.214 1.00 4.43 H new ATOM 0 HG13 ILE A 10 6.152 -8.081 -2.644 1.00 4.43 H new ATOM 0 HG21 ILE A 10 6.711 -9.739 -0.886 1.00 23.31 H new ATOM 0 HG22 ILE A 10 6.578 -9.303 0.835 1.00 23.31 H new ATOM 0 HG23 ILE A 10 5.108 -9.597 -0.125 1.00 23.31 H new ATOM 0 HD11 ILE A 10 3.765 -7.895 -3.136 1.00 14.35 H new ATOM 0 HD12 ILE A 10 4.048 -9.113 -1.870 1.00 14.35 H new ATOM 0 HD13 ILE A 10 3.430 -7.502 -1.433 1.00 14.35 H new ATOM 162 N LEU A 11 6.835 -6.085 2.117 1.00 5.25 N ATOM 163 CA LEU A 11 7.627 -6.054 3.349 1.00 64.52 C ATOM 164 C LEU A 11 6.752 -5.940 4.600 1.00 20.34 C ATOM 165 O LEU A 11 7.107 -6.446 5.668 1.00 12.02 O ATOM 166 CB LEU A 11 8.593 -4.871 3.287 1.00 63.01 C ATOM 167 CG LEU A 11 9.510 -4.691 4.498 1.00 32.53 C ATOM 168 CD1 LEU A 11 10.560 -5.790 4.549 1.00 74.15 C ATOM 169 CD2 LEU A 11 10.164 -3.318 4.465 1.00 55.31 C ATOM 0 H LEU A 11 7.058 -5.332 1.467 1.00 5.25 H new ATOM 0 HA LEU A 11 8.173 -6.995 3.422 1.00 64.52 H new ATOM 0 HB2 LEU A 11 9.215 -4.981 2.398 1.00 63.01 H new ATOM 0 HB3 LEU A 11 8.011 -3.958 3.158 1.00 63.01 H new ATOM 0 HG LEU A 11 8.906 -4.763 5.402 1.00 32.53 H new ATOM 0 HD11 LEU A 11 11.200 -5.641 5.418 1.00 74.15 H new ATOM 0 HD12 LEU A 11 10.068 -6.760 4.622 1.00 74.15 H new ATOM 0 HD13 LEU A 11 11.165 -5.758 3.643 1.00 74.15 H new ATOM 0 HD21 LEU A 11 10.814 -3.204 5.333 1.00 55.31 H new ATOM 0 HD22 LEU A 11 10.754 -3.218 3.554 1.00 55.31 H new ATOM 0 HD23 LEU A 11 9.393 -2.547 4.485 1.00 55.31 H new ATOM 181 N ARG A 12 5.614 -5.274 4.466 1.00 75.42 N ATOM 182 CA ARG A 12 4.697 -5.086 5.588 1.00 21.34 C ATOM 183 C ARG A 12 4.025 -6.399 5.985 1.00 21.55 C ATOM 184 O ARG A 12 3.520 -6.521 7.099 1.00 60.33 O ATOM 185 CB ARG A 12 3.638 -4.035 5.247 1.00 3.01 C ATOM 186 CG ARG A 12 2.891 -4.323 3.957 1.00 63.22 C ATOM 187 CD ARG A 12 1.824 -3.282 3.673 1.00 1.41 C ATOM 188 NE ARG A 12 0.679 -3.404 4.574 1.00 64.35 N ATOM 189 CZ ARG A 12 -0.543 -2.958 4.289 1.00 62.14 C ATOM 190 NH1 ARG A 12 -0.773 -2.322 3.145 1.00 33.33 N ATOM 191 NH2 ARG A 12 -1.532 -3.147 5.153 1.00 1.21 N ATOM 0 H ARG A 12 5.301 -4.853 3.591 1.00 75.42 H new ATOM 0 HA ARG A 12 5.283 -4.735 6.437 1.00 21.34 H new ATOM 0 HB2 ARG A 12 2.922 -3.974 6.066 1.00 3.01 H new ATOM 0 HB3 ARG A 12 4.118 -3.059 5.169 1.00 3.01 H new ATOM 0 HG2 ARG A 12 3.598 -4.353 3.128 1.00 63.22 H new ATOM 0 HG3 ARG A 12 2.429 -5.308 4.018 1.00 63.22 H new ATOM 0 HD2 ARG A 12 2.256 -2.286 3.770 1.00 1.41 H new ATOM 0 HD3 ARG A 12 1.485 -3.384 2.642 1.00 1.41 H new ATOM 0 HE ARG A 12 0.825 -3.858 5.476 1.00 64.35 H new ATOM 0 HH11 ARG A 12 -0.012 -2.174 2.482 1.00 33.33 H new ATOM 0 HH12 ARG A 12 -1.710 -1.982 2.930 1.00 33.33 H new ATOM 0 HH21 ARG A 12 -1.355 -3.633 6.032 1.00 1.21 H new ATOM 0 HH22 ARG A 12 -2.469 -2.807 4.938 1.00 1.21 H new ATOM 205 N ALA A 13 4.031 -7.368 5.065 1.00 20.11 N ATOM 206 CA ALA A 13 3.441 -8.688 5.297 1.00 54.13 C ATOM 207 C ALA A 13 2.010 -8.591 5.811 1.00 21.31 C ATOM 208 O ALA A 13 1.757 -8.686 7.011 1.00 61.11 O ATOM 209 CB ALA A 13 4.302 -9.503 6.253 1.00 21.24 C ATOM 0 H ALA A 13 4.445 -7.259 4.139 1.00 20.11 H new ATOM 0 HA ALA A 13 3.406 -9.200 4.336 1.00 54.13 H new ATOM 0 HB1 ALA A 13 3.845 -10.480 6.411 1.00 21.24 H new ATOM 0 HB2 ALA A 13 5.297 -9.632 5.826 1.00 21.24 H new ATOM 0 HB3 ALA A 13 4.381 -8.981 7.206 1.00 21.24 H new ATOM 215 N TRP A 14 1.080 -8.378 4.894 1.00 72.54 N ATOM 216 CA TRP A 14 -0.340 -8.320 5.234 1.00 73.21 C ATOM 217 C TRP A 14 -0.801 -9.653 5.816 1.00 32.14 C ATOM 218 O TRP A 14 -1.166 -9.745 6.988 1.00 45.14 O ATOM 219 CB TRP A 14 -1.176 -7.971 3.996 1.00 74.51 C ATOM 220 CG TRP A 14 -0.359 -7.785 2.752 1.00 41.23 C ATOM 221 CD1 TRP A 14 0.115 -6.605 2.257 1.00 73.13 C ATOM 222 CD2 TRP A 14 0.089 -8.807 1.855 1.00 2.11 C ATOM 223 NE1 TRP A 14 0.830 -6.832 1.108 1.00 72.04 N ATOM 224 CE2 TRP A 14 0.829 -8.174 0.841 1.00 24.42 C ATOM 225 CE3 TRP A 14 -0.058 -10.195 1.811 1.00 10.12 C ATOM 226 CZ2 TRP A 14 1.410 -8.880 -0.207 1.00 22.25 C ATOM 227 CZ3 TRP A 14 0.523 -10.897 0.771 1.00 52.43 C ATOM 228 CH2 TRP A 14 1.253 -10.238 -0.223 1.00 24.22 C ATOM 0 H TRP A 14 1.280 -8.241 3.903 1.00 72.54 H new ATOM 0 HA TRP A 14 -0.482 -7.540 5.982 1.00 73.21 H new ATOM 0 HB2 TRP A 14 -1.906 -8.762 3.826 1.00 74.51 H new ATOM 0 HB3 TRP A 14 -1.737 -7.057 4.192 1.00 74.51 H new ATOM 0 HD1 TRP A 14 -0.048 -5.635 2.704 1.00 73.13 H new ATOM 0 HE1 TRP A 14 1.288 -6.116 0.544 1.00 72.04 H new ATOM 0 HE3 TRP A 14 -0.617 -10.712 2.577 1.00 10.12 H new ATOM 0 HZ2 TRP A 14 1.966 -8.373 -0.982 1.00 22.25 H new ATOM 0 HZ3 TRP A 14 0.411 -11.970 0.726 1.00 52.43 H new ATOM 0 HH2 TRP A 14 1.702 -10.813 -1.019 1.00 24.22 H new ATOM 239 N LYS A 15 -0.783 -10.680 4.980 1.00 1.15 N ATOM 240 CA LYS A 15 -1.096 -12.037 5.410 1.00 42.44 C ATOM 241 C LYS A 15 0.097 -12.956 5.157 1.00 62.14 C ATOM 242 O LYS A 15 0.046 -14.155 5.432 1.00 4.24 O ATOM 243 CB LYS A 15 -2.348 -12.541 4.685 1.00 3.13 C ATOM 244 CG LYS A 15 -2.244 -12.503 3.169 1.00 42.41 C ATOM 245 CD LYS A 15 -2.162 -13.903 2.588 1.00 53.14 C ATOM 246 CE LYS A 15 -3.441 -14.680 2.851 1.00 44.41 C ATOM 247 NZ LYS A 15 -3.326 -16.105 2.447 1.00 50.01 N ATOM 0 H LYS A 15 -0.553 -10.599 3.990 1.00 1.15 H new ATOM 0 HA LYS A 15 -1.301 -12.037 6.481 1.00 42.44 H new ATOM 0 HB2 LYS A 15 -2.549 -13.565 4.999 1.00 3.13 H new ATOM 0 HB3 LYS A 15 -3.202 -11.939 4.995 1.00 3.13 H new ATOM 0 HG2 LYS A 15 -3.109 -11.985 2.756 1.00 42.41 H new ATOM 0 HG3 LYS A 15 -1.362 -11.933 2.877 1.00 42.41 H new ATOM 0 HD2 LYS A 15 -1.982 -13.845 1.514 1.00 53.14 H new ATOM 0 HD3 LYS A 15 -1.315 -14.432 3.025 1.00 53.14 H new ATOM 0 HE2 LYS A 15 -3.687 -14.624 3.911 1.00 44.41 H new ATOM 0 HE3 LYS A 15 -4.264 -14.216 2.308 1.00 44.41 H new ATOM 0 HZ1 LYS A 15 -4.222 -16.595 2.645 1.00 50.01 H new ATOM 0 HZ2 LYS A 15 -3.118 -16.162 1.430 1.00 50.01 H new ATOM 0 HZ3 LYS A 15 -2.558 -16.557 2.983 1.00 50.01 H new ATOM 261 N LYS A 16 1.169 -12.358 4.631 1.00 31.02 N ATOM 262 CA LYS A 16 2.436 -13.046 4.362 1.00 24.13 C ATOM 263 C LYS A 16 2.236 -14.384 3.641 1.00 72.34 C ATOM 264 O LYS A 16 2.561 -15.445 4.175 1.00 20.25 O ATOM 265 CB LYS A 16 3.225 -13.242 5.664 1.00 13.33 C ATOM 266 CG LYS A 16 4.689 -13.608 5.446 1.00 5.34 C ATOM 267 CD LYS A 16 5.392 -12.575 4.576 1.00 44.51 C ATOM 268 CE LYS A 16 6.843 -12.942 4.305 1.00 40.51 C ATOM 269 NZ LYS A 16 7.695 -12.809 5.515 1.00 54.35 N ATOM 0 H LYS A 16 1.182 -11.370 4.377 1.00 31.02 H new ATOM 0 HA LYS A 16 3.011 -12.410 3.690 1.00 24.13 H new ATOM 0 HB2 LYS A 16 3.173 -12.325 6.251 1.00 13.33 H new ATOM 0 HB3 LYS A 16 2.748 -14.025 6.253 1.00 13.33 H new ATOM 0 HG2 LYS A 16 5.195 -13.682 6.409 1.00 5.34 H new ATOM 0 HG3 LYS A 16 4.755 -14.589 4.975 1.00 5.34 H new ATOM 0 HD2 LYS A 16 4.861 -12.478 3.629 1.00 44.51 H new ATOM 0 HD3 LYS A 16 5.351 -11.602 5.065 1.00 44.51 H new ATOM 0 HE2 LYS A 16 6.894 -13.967 3.939 1.00 40.51 H new ATOM 0 HE3 LYS A 16 7.236 -12.302 3.515 1.00 40.51 H new ATOM 0 HZ1 LYS A 16 8.677 -13.053 5.276 1.00 54.35 H new ATOM 0 HZ2 LYS A 16 7.656 -11.829 5.861 1.00 54.35 H new ATOM 0 HZ3 LYS A 16 7.349 -13.451 6.256 1.00 54.35 H new