USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 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 ILE N :NH3+ 144:sc= -4.36! (180deg=-6.44!) USER MOD Single : A 10 HIS : no HD1:sc= -0.919 K(o=-0.92,f=-4.7!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -108:sc= -0.607 (180deg=-3.92!) USER MOD Single : A 19 LYS NZ :NH3+ 145:sc= 0.0913 (180deg=-0.661) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.754 -8.753 5.087 1.00 0.00 N ATOM 2 CA ILE A 1 3.962 -8.768 3.829 1.00 0.00 C ATOM 3 C ILE A 1 3.533 -7.358 3.432 1.00 0.00 C ATOM 4 O ILE A 1 3.096 -6.571 4.270 1.00 0.00 O ATOM 5 CB ILE A 1 2.705 -9.663 3.951 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.715 -9.101 4.985 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.103 -11.088 4.311 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.230 -9.103 6.411 1.00 0.00 C ATOM 0 H1 ILE A 1 4.530 -9.599 5.648 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.769 -8.748 4.858 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.518 -7.901 5.636 1.00 0.00 H new ATOM 0 HA ILE A 1 4.612 -9.181 3.058 1.00 0.00 H new ATOM 0 HB ILE A 1 2.204 -9.672 2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.458 -8.079 4.706 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.795 -9.684 4.943 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.209 -11.706 4.393 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.753 -11.492 3.534 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.633 -11.088 5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.469 -8.691 7.073 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.459 -10.125 6.714 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.133 -8.495 6.473 1.00 0.00 H new ATOM 22 N CYS A 2 3.667 -7.046 2.146 1.00 0.00 N ATOM 23 CA CYS A 2 3.297 -5.731 1.638 1.00 0.00 C ATOM 24 C CYS A 2 1.785 -5.530 1.725 1.00 0.00 C ATOM 25 O CYS A 2 1.008 -6.269 1.115 1.00 0.00 O ATOM 26 CB CYS A 2 3.767 -5.578 0.190 1.00 0.00 C ATOM 27 SG CYS A 2 5.502 -6.073 -0.081 1.00 0.00 S ATOM 0 H CYS A 2 4.029 -7.686 1.439 1.00 0.00 H new ATOM 0 HA CYS A 2 3.782 -4.971 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.124 -6.176 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.645 -4.538 -0.113 1.00 0.00 H new ATOM 32 N ILE A 3 1.365 -4.521 2.475 1.00 0.00 N ATOM 33 CA ILE A 3 -0.050 -4.239 2.622 1.00 0.00 C ATOM 34 C ILE A 3 -0.577 -3.472 1.424 1.00 0.00 C ATOM 35 O ILE A 3 -0.500 -2.244 1.371 1.00 0.00 O ATOM 36 CB ILE A 3 -0.351 -3.457 3.906 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.710 -2.381 4.133 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.426 -4.403 5.096 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.332 -1.363 5.187 1.00 0.00 C ATOM 0 H ILE A 3 1.981 -3.890 2.987 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.557 -5.202 2.685 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.318 -2.966 3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.644 -2.861 4.424 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.897 -1.864 3.192 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.640 -3.834 6.000 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.218 -5.133 4.931 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.527 -4.920 5.210 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.134 -0.632 5.291 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.585 -0.855 4.890 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.174 -1.868 6.140 1.00 0.00 H new ATOM 51 N PHE A 4 -1.106 -4.215 0.464 1.00 0.00 N ATOM 52 CA PHE A 4 -1.652 -3.627 -0.755 1.00 0.00 C ATOM 53 C PHE A 4 -2.546 -2.434 -0.426 1.00 0.00 C ATOM 54 O PHE A 4 -3.665 -2.595 0.060 1.00 0.00 O ATOM 55 CB PHE A 4 -2.440 -4.681 -1.538 1.00 0.00 C ATOM 56 CG PHE A 4 -2.970 -4.198 -2.860 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.188 -3.413 -3.696 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.251 -4.534 -3.270 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.674 -2.975 -4.913 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.741 -4.097 -4.485 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.952 -3.317 -5.308 1.00 0.00 C ATOM 0 H PHE A 4 -1.170 -5.232 0.504 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.824 -3.274 -1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.798 -5.545 -1.710 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.276 -5.022 -0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.188 -3.141 -3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.873 -5.144 -2.632 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.055 -2.366 -5.555 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.741 -4.365 -4.792 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.334 -2.975 -6.259 1.00 0.00 H new ATOM 71 N CYS A 5 -2.034 -1.237 -0.695 1.00 0.00 N ATOM 72 CA CYS A 5 -2.767 -0.005 -0.432 1.00 0.00 C ATOM 73 C CYS A 5 -3.589 0.402 -1.644 1.00 0.00 C ATOM 74 O CYS A 5 -3.217 1.316 -2.380 1.00 0.00 O ATOM 75 CB CYS A 5 -1.801 1.120 -0.050 1.00 0.00 C ATOM 76 SG CYS A 5 -0.875 0.826 1.494 1.00 0.00 S ATOM 0 H CYS A 5 -1.108 -1.095 -1.098 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.446 -0.185 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.090 1.264 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.364 2.048 0.049 1.00 0.00 H new ATOM 81 N CYS A 6 -4.698 -0.292 -1.855 1.00 0.00 N ATOM 82 CA CYS A 6 -5.565 -0.006 -2.990 1.00 0.00 C ATOM 83 C CYS A 6 -6.448 1.203 -2.714 1.00 0.00 C ATOM 84 O CYS A 6 -7.676 1.117 -2.745 1.00 0.00 O ATOM 85 CB CYS A 6 -6.413 -1.228 -3.342 1.00 0.00 C ATOM 86 SG CYS A 6 -6.999 -1.264 -5.069 1.00 0.00 S ATOM 0 H CYS A 6 -5.018 -1.054 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.933 0.230 -3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.829 -2.128 -3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.276 -1.260 -2.677 1.00 0.00 H new ATOM 91 N GLY A 7 -5.801 2.331 -2.449 1.00 0.00 N ATOM 92 CA GLY A 7 -6.517 3.562 -2.171 1.00 0.00 C ATOM 93 C GLY A 7 -7.467 3.435 -0.998 1.00 0.00 C ATOM 94 O GLY A 7 -8.583 3.951 -1.038 1.00 0.00 O ATOM 0 H GLY A 7 -4.785 2.415 -2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.799 4.357 -1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.078 3.859 -3.057 1.00 0.00 H new ATOM 98 N CYS A 8 -7.027 2.746 0.049 1.00 0.00 N ATOM 99 CA CYS A 8 -7.854 2.557 1.235 1.00 0.00 C ATOM 100 C CYS A 8 -7.870 3.793 2.089 1.00 0.00 C ATOM 101 O CYS A 8 -8.916 4.260 2.541 1.00 0.00 O ATOM 102 CB CYS A 8 -7.311 1.420 2.124 1.00 0.00 C ATOM 103 SG CYS A 8 -5.825 1.856 3.132 1.00 0.00 S ATOM 0 H CYS A 8 -6.106 2.311 0.101 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.854 2.321 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.105 1.095 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.063 0.570 1.489 1.00 0.00 H new ATOM 108 N CYS A 9 -6.673 4.233 2.401 1.00 0.00 N ATOM 109 CA CYS A 9 -6.479 5.316 3.312 1.00 0.00 C ATOM 110 C CYS A 9 -5.555 6.403 2.760 1.00 0.00 C ATOM 111 O CYS A 9 -5.938 7.570 2.672 1.00 0.00 O ATOM 112 CB CYS A 9 -5.907 4.661 4.559 1.00 0.00 C ATOM 113 SG CYS A 9 -6.510 2.932 4.782 1.00 0.00 S ATOM 0 H CYS A 9 -5.809 3.843 2.024 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.412 5.844 3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.819 4.659 4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.177 5.253 5.434 1.00 0.00 H new ATOM 118 N HIS A 10 -4.330 6.015 2.411 1.00 0.00 N ATOM 119 CA HIS A 10 -3.343 6.958 1.893 1.00 0.00 C ATOM 120 C HIS A 10 -3.644 7.335 0.436 1.00 0.00 C ATOM 121 O HIS A 10 -4.763 7.733 0.114 1.00 0.00 O ATOM 122 CB HIS A 10 -1.935 6.367 2.025 1.00 0.00 C ATOM 123 CG HIS A 10 -0.851 7.402 2.087 1.00 0.00 C ATOM 124 ND1 HIS A 10 -0.630 8.328 1.089 1.00 0.00 N ATOM 125 CD2 HIS A 10 0.077 7.653 3.042 1.00 0.00 C ATOM 126 CE1 HIS A 10 0.387 9.103 1.427 1.00 0.00 C ATOM 127 NE2 HIS A 10 0.833 8.714 2.607 1.00 0.00 N ATOM 0 H HIS A 10 -3.998 5.053 2.478 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.397 7.872 2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.891 5.753 2.925 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.747 5.706 1.179 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.199 7.118 3.972 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.785 9.916 0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.613 9.133 3.114 1.00 0.00 H new ATOM 136 N ARG A 11 -2.637 7.221 -0.434 1.00 0.00 N ATOM 137 CA ARG A 11 -2.792 7.563 -1.846 1.00 0.00 C ATOM 138 C ARG A 11 -3.966 6.820 -2.475 1.00 0.00 C ATOM 139 O ARG A 11 -4.230 5.663 -2.146 1.00 0.00 O ATOM 140 CB ARG A 11 -1.507 7.254 -2.627 1.00 0.00 C ATOM 141 CG ARG A 11 -1.189 5.768 -2.744 1.00 0.00 C ATOM 142 CD ARG A 11 -0.752 5.174 -1.415 1.00 0.00 C ATOM 143 NE ARG A 11 0.473 5.793 -0.918 1.00 0.00 N ATOM 144 CZ ARG A 11 1.068 5.442 0.217 1.00 0.00 C ATOM 145 NH1 ARG A 11 0.554 4.480 0.972 1.00 0.00 N ATOM 146 NH2 ARG A 11 2.181 6.056 0.600 1.00 0.00 N ATOM 0 H ARG A 11 -1.704 6.893 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.993 8.633 -1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.594 7.675 -3.628 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.670 7.756 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.068 5.236 -3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.401 5.623 -3.483 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.547 5.303 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.596 4.102 -1.531 1.00 0.00 H new ATOM 0 HE ARG A 11 0.896 6.537 -1.473 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.302 4.006 0.682 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.014 4.214 1.842 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.579 6.797 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.638 5.787 1.471 1.00 0.00 H new ATOM 160 N SER A 12 -4.663 7.495 -3.383 1.00 0.00 N ATOM 161 CA SER A 12 -5.808 6.908 -4.068 1.00 0.00 C ATOM 162 C SER A 12 -5.374 5.732 -4.936 1.00 0.00 C ATOM 163 O SER A 12 -6.051 4.705 -4.992 1.00 0.00 O ATOM 164 CB SER A 12 -6.509 7.962 -4.928 1.00 0.00 C ATOM 165 OG SER A 12 -7.621 7.407 -5.609 1.00 0.00 O ATOM 0 H SER A 12 -4.453 8.453 -3.662 1.00 0.00 H new ATOM 0 HA SER A 12 -6.506 6.543 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.839 8.788 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.804 8.374 -5.651 1.00 0.00 H new ATOM 0 HG SER A 12 -8.053 8.101 -6.150 1.00 0.00 H new ATOM 171 N LYS A 13 -4.242 5.893 -5.613 1.00 0.00 N ATOM 172 CA LYS A 13 -3.714 4.846 -6.483 1.00 0.00 C ATOM 173 C LYS A 13 -3.363 3.595 -5.683 1.00 0.00 C ATOM 174 O LYS A 13 -2.705 3.671 -4.645 1.00 0.00 O ATOM 175 CB LYS A 13 -2.483 5.342 -7.248 1.00 0.00 C ATOM 176 CG LYS A 13 -2.798 6.351 -8.347 1.00 0.00 C ATOM 177 CD LYS A 13 -3.323 7.663 -7.785 1.00 0.00 C ATOM 178 CE LYS A 13 -3.655 8.649 -8.894 1.00 0.00 C ATOM 179 NZ LYS A 13 -4.159 9.943 -8.356 1.00 0.00 N ATOM 0 H LYS A 13 -3.672 6.738 -5.577 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.492 4.590 -7.202 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.788 5.796 -6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.974 4.486 -7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.898 6.542 -8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.537 5.927 -9.027 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.214 7.473 -7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.578 8.099 -7.119 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.765 8.829 -9.498 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.405 8.214 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.374 10.587 -9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.022 9.775 -7.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.433 10.372 -7.747 1.00 0.00 H new ATOM 193 N CYS A 14 -3.810 2.444 -6.177 1.00 0.00 N ATOM 194 CA CYS A 14 -3.554 1.168 -5.517 1.00 0.00 C ATOM 195 C CYS A 14 -2.089 0.760 -5.651 1.00 0.00 C ATOM 196 O CYS A 14 -1.496 0.888 -6.722 1.00 0.00 O ATOM 197 CB CYS A 14 -4.466 0.087 -6.104 1.00 0.00 C ATOM 198 SG CYS A 14 -6.244 0.437 -5.894 1.00 0.00 S ATOM 0 H CYS A 14 -4.354 2.369 -7.037 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.771 1.282 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.249 -0.022 -7.167 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.234 -0.868 -5.632 1.00 0.00 H new ATOM 203 N GLY A 15 -1.509 0.265 -4.556 1.00 0.00 N ATOM 204 CA GLY A 15 -0.120 -0.153 -4.580 1.00 0.00 C ATOM 205 C GLY A 15 0.311 -0.804 -3.282 1.00 0.00 C ATOM 206 O GLY A 15 0.097 -0.252 -2.203 1.00 0.00 O ATOM 0 H GLY A 15 -1.977 0.148 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.032 -0.853 -5.402 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.513 0.712 -4.777 1.00 0.00 H new ATOM 210 N MET A 16 0.919 -1.982 -3.391 1.00 0.00 N ATOM 211 CA MET A 16 1.382 -2.722 -2.223 1.00 0.00 C ATOM 212 C MET A 16 2.315 -1.866 -1.369 1.00 0.00 C ATOM 213 O MET A 16 3.260 -1.263 -1.881 1.00 0.00 O ATOM 214 CB MET A 16 2.095 -4.000 -2.671 1.00 0.00 C ATOM 215 CG MET A 16 1.264 -4.849 -3.622 1.00 0.00 C ATOM 216 SD MET A 16 2.144 -6.305 -4.222 1.00 0.00 S ATOM 217 CE MET A 16 2.289 -7.261 -2.717 1.00 0.00 C ATOM 0 H MET A 16 1.103 -2.445 -4.281 1.00 0.00 H new ATOM 0 HA MET A 16 0.518 -2.987 -1.614 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.033 -3.733 -3.158 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.349 -4.593 -1.793 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.353 -5.166 -3.115 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.960 -4.239 -4.473 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.324 -7.248 -2.376 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.648 -6.829 -1.948 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.983 -8.289 -2.908 1.00 0.00 H new ATOM 227 N CYS A 17 2.043 -1.817 -0.066 1.00 0.00 N ATOM 228 CA CYS A 17 2.858 -1.037 0.857 1.00 0.00 C ATOM 229 C CYS A 17 3.779 -1.943 1.660 1.00 0.00 C ATOM 230 O CYS A 17 3.494 -2.287 2.808 1.00 0.00 O ATOM 231 CB CYS A 17 1.972 -0.210 1.794 1.00 0.00 C ATOM 232 SG CYS A 17 1.065 1.142 0.972 1.00 0.00 S ATOM 0 H CYS A 17 1.264 -2.309 0.372 1.00 0.00 H new ATOM 0 HA CYS A 17 3.473 -0.354 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.254 -0.874 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.594 0.213 2.583 1.00 0.00 H new ATOM 237 N CYS A 18 4.883 -2.328 1.038 1.00 0.00 N ATOM 238 CA CYS A 18 5.861 -3.200 1.669 1.00 0.00 C ATOM 239 C CYS A 18 6.440 -2.564 2.926 1.00 0.00 C ATOM 240 O CYS A 18 6.786 -1.381 2.937 1.00 0.00 O ATOM 241 CB CYS A 18 6.976 -3.536 0.679 1.00 0.00 C ATOM 242 SG CYS A 18 6.393 -4.401 -0.813 1.00 0.00 S ATOM 0 H CYS A 18 5.125 -2.047 0.088 1.00 0.00 H new ATOM 0 HA CYS A 18 5.357 -4.120 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.476 -2.614 0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.720 -4.155 1.180 1.00 0.00 H new ATOM 247 N LYS A 19 6.529 -3.361 3.985 1.00 0.00 N ATOM 248 CA LYS A 19 7.052 -2.897 5.267 1.00 0.00 C ATOM 249 C LYS A 19 8.396 -2.191 5.102 1.00 0.00 C ATOM 250 O LYS A 19 9.238 -2.605 4.305 1.00 0.00 O ATOM 251 CB LYS A 19 7.193 -4.068 6.252 1.00 0.00 C ATOM 252 CG LYS A 19 8.327 -5.045 5.944 1.00 0.00 C ATOM 253 CD LYS A 19 8.042 -5.913 4.724 1.00 0.00 C ATOM 254 CE LYS A 19 8.655 -5.334 3.458 1.00 0.00 C ATOM 255 NZ LYS A 19 10.141 -5.273 3.541 1.00 0.00 N ATOM 0 H LYS A 19 6.243 -4.340 3.981 1.00 0.00 H new ATOM 0 HA LYS A 19 6.338 -2.178 5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.345 -3.664 7.253 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.254 -4.621 6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.248 -4.486 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.494 -5.686 6.810 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.436 -6.915 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.964 -6.012 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.363 -5.942 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.259 -4.333 3.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.549 -5.459 2.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.432 -4.328 3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.481 -5.989 4.214 1.00 0.00 H new ATOM 269 N THR A 20 8.587 -1.115 5.861 1.00 0.00 N ATOM 270 CA THR A 20 9.824 -0.346 5.802 1.00 0.00 C ATOM 271 C THR A 20 11.021 -1.193 6.223 1.00 0.00 C ATOM 272 O THR A 20 12.123 -0.970 5.678 1.00 0.00 O ATOM 273 CB THR A 20 9.754 0.903 6.702 1.00 0.00 C ATOM 274 OG1 THR A 20 9.529 0.516 8.063 1.00 0.00 O ATOM 275 CG2 THR A 20 8.642 1.835 6.245 1.00 0.00 C ATOM 276 OXT THR A 20 10.846 -2.072 7.092 1.00 0.00 O ATOM 0 H THR A 20 7.900 -0.757 6.524 1.00 0.00 H new ATOM 0 HA THR A 20 9.950 -0.033 4.766 1.00 0.00 H new ATOM 0 HB THR A 20 10.705 1.431 6.628 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.488 1.316 8.628 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.611 2.710 6.894 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.831 2.151 5.219 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.687 1.313 6.294 1.00 0.00 H new