USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=7 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+ 178:sc= -0.473 (180deg=-0.485) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -1.85 F(o=-3,f=-1.9) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -138:sc= -3.32! (180deg=-6.1!) USER MOD Single : A 16 MET CE :methyl 137:sc= -2.25! (180deg=-4.16!) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.149) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.737 -11.279 2.542 1.00 0.00 N ATOM 2 CA ILE A 1 3.394 -10.336 1.447 1.00 0.00 C ATOM 3 C ILE A 1 3.018 -8.964 1.998 1.00 0.00 C ATOM 4 O ILE A 1 2.322 -8.857 3.009 1.00 0.00 O ATOM 5 CB ILE A 1 2.231 -10.871 0.589 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.001 -11.139 1.461 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.657 -12.133 -0.147 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.209 -11.612 0.682 1.00 0.00 C ATOM 0 H1 ILE A 1 3.956 -12.213 2.140 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.565 -10.923 3.060 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.931 -11.363 3.193 1.00 0.00 H new ATOM 0 HA ILE A 1 4.282 -10.241 0.822 1.00 0.00 H new ATOM 0 HB ILE A 1 1.965 -10.115 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.255 -11.889 2.210 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.742 -10.226 1.998 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.826 -12.501 -0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.504 -11.908 -0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.946 -12.896 0.576 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.040 -11.781 1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.490 -10.854 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.031 -12.542 0.167 1.00 0.00 H new ATOM 22 N CYS A 2 3.486 -7.916 1.326 1.00 0.00 N ATOM 23 CA CYS A 2 3.203 -6.547 1.741 1.00 0.00 C ATOM 24 C CYS A 2 1.698 -6.289 1.746 1.00 0.00 C ATOM 25 O CYS A 2 0.965 -6.783 0.884 1.00 0.00 O ATOM 26 CB CYS A 2 3.929 -5.563 0.822 1.00 0.00 C ATOM 27 SG CYS A 2 5.724 -5.871 0.702 1.00 0.00 S ATOM 0 H CYS A 2 4.065 -7.990 0.489 1.00 0.00 H new ATOM 0 HA CYS A 2 3.568 -6.401 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.491 -5.618 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.766 -4.549 1.187 1.00 0.00 H new ATOM 32 N ILE A 3 1.234 -5.532 2.732 1.00 0.00 N ATOM 33 CA ILE A 3 -0.189 -5.244 2.850 1.00 0.00 C ATOM 34 C ILE A 3 -0.674 -4.338 1.729 1.00 0.00 C ATOM 35 O ILE A 3 -0.549 -3.115 1.795 1.00 0.00 O ATOM 36 CB ILE A 3 -0.546 -4.627 4.219 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.333 -3.410 4.517 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.410 -5.671 5.318 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.005 -2.729 5.830 1.00 0.00 C ATOM 0 H ILE A 3 1.816 -5.110 3.455 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.702 -6.202 2.767 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.582 -4.291 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.377 -3.722 4.530 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.226 -2.689 3.707 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.665 -5.223 6.279 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.085 -6.503 5.115 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.617 -6.036 5.348 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.668 -1.876 5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.029 -2.386 5.813 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.140 -3.435 6.650 1.00 0.00 H new ATOM 51 N PHE A 4 -1.232 -4.961 0.698 1.00 0.00 N ATOM 52 CA PHE A 4 -1.754 -4.240 -0.459 1.00 0.00 C ATOM 53 C PHE A 4 -2.668 -3.103 -0.004 1.00 0.00 C ATOM 54 O PHE A 4 -3.828 -3.326 0.345 1.00 0.00 O ATOM 55 CB PHE A 4 -2.515 -5.216 -1.364 1.00 0.00 C ATOM 56 CG PHE A 4 -2.761 -4.720 -2.763 1.00 0.00 C ATOM 57 CD1 PHE A 4 -1.851 -3.887 -3.398 1.00 0.00 C ATOM 58 CD2 PHE A 4 -3.901 -5.105 -3.451 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.073 -3.449 -4.688 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.127 -4.671 -4.743 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.212 -3.842 -5.362 1.00 0.00 C ATOM 0 H PHE A 4 -1.336 -5.974 0.639 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.927 -3.806 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.956 -6.150 -1.418 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.475 -5.445 -0.901 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.958 -3.577 -2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.621 -5.752 -2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.357 -2.800 -5.169 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.019 -4.980 -5.269 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.387 -3.502 -6.372 1.00 0.00 H new ATOM 71 N CYS A 5 -2.122 -1.889 0.014 1.00 0.00 N ATOM 72 CA CYS A 5 -2.867 -0.714 0.455 1.00 0.00 C ATOM 73 C CYS A 5 -3.644 -0.058 -0.682 1.00 0.00 C ATOM 74 O CYS A 5 -3.062 0.599 -1.545 1.00 0.00 O ATOM 75 CB CYS A 5 -1.910 0.314 1.062 1.00 0.00 C ATOM 76 SG CYS A 5 -1.000 -0.266 2.530 1.00 0.00 S ATOM 0 H CYS A 5 -1.163 -1.694 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.585 -1.054 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.190 0.614 0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.478 1.204 1.332 1.00 0.00 H new ATOM 81 N CYS A 6 -4.965 -0.203 -0.654 1.00 0.00 N ATOM 82 CA CYS A 6 -5.817 0.414 -1.662 1.00 0.00 C ATOM 83 C CYS A 6 -6.245 1.803 -1.214 1.00 0.00 C ATOM 84 O CYS A 6 -7.434 2.088 -1.063 1.00 0.00 O ATOM 85 CB CYS A 6 -7.036 -0.456 -1.966 1.00 0.00 C ATOM 86 SG CYS A 6 -6.711 -1.789 -3.163 1.00 0.00 S ATOM 0 H CYS A 6 -5.466 -0.740 0.053 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.240 0.507 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.397 -0.896 -1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.835 0.177 -2.351 1.00 0.00 H new ATOM 91 N GLY A 7 -5.257 2.657 -0.996 1.00 0.00 N ATOM 92 CA GLY A 7 -5.521 4.013 -0.555 1.00 0.00 C ATOM 93 C GLY A 7 -5.835 4.090 0.925 1.00 0.00 C ATOM 94 O GLY A 7 -6.732 4.825 1.339 1.00 0.00 O ATOM 0 H GLY A 7 -4.269 2.434 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.655 4.638 -0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.358 4.420 -1.123 1.00 0.00 H new ATOM 98 N CYS A 8 -5.092 3.331 1.724 1.00 0.00 N ATOM 99 CA CYS A 8 -5.293 3.317 3.169 1.00 0.00 C ATOM 100 C CYS A 8 -4.775 4.580 3.797 1.00 0.00 C ATOM 101 O CYS A 8 -5.426 5.211 4.632 1.00 0.00 O ATOM 102 CB CYS A 8 -4.522 2.161 3.831 1.00 0.00 C ATOM 103 SG CYS A 8 -2.695 2.412 3.955 1.00 0.00 S ATOM 0 H CYS A 8 -4.346 2.718 1.396 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.366 3.209 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.921 2.005 4.833 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.711 1.248 3.267 1.00 0.00 H new ATOM 108 N CYS A 9 -3.538 4.857 3.464 1.00 0.00 N ATOM 109 CA CYS A 9 -2.815 5.941 4.049 1.00 0.00 C ATOM 110 C CYS A 9 -2.180 6.853 3.001 1.00 0.00 C ATOM 111 O CYS A 9 -2.414 8.062 2.992 1.00 0.00 O ATOM 112 CB CYS A 9 -1.774 5.264 4.927 1.00 0.00 C ATOM 113 SG CYS A 9 -2.366 3.653 5.600 1.00 0.00 S ATOM 0 H CYS A 9 -3.007 4.327 2.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.466 6.606 4.617 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.865 5.101 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.512 5.926 5.753 1.00 0.00 H new ATOM 118 N HIS A 10 -1.369 6.265 2.125 1.00 0.00 N ATOM 119 CA HIS A 10 -0.690 7.021 1.078 1.00 0.00 C ATOM 120 C HIS A 10 -1.657 7.350 -0.067 1.00 0.00 C ATOM 121 O HIS A 10 -2.770 7.819 0.173 1.00 0.00 O ATOM 122 CB HIS A 10 0.523 6.231 0.571 1.00 0.00 C ATOM 123 CG HIS A 10 1.519 7.064 -0.180 1.00 0.00 C ATOM 124 ND1 HIS A 10 2.034 6.923 -1.424 1.00 0.00 N flip ATOM 125 CD2 HIS A 10 2.107 8.191 0.351 1.00 0.00 C flip ATOM 126 CE1 HIS A 10 2.915 7.959 -1.619 1.00 0.00 C flip ATOM 127 NE2 HIS A 10 2.939 8.709 -0.535 1.00 0.00 N flip ATOM 0 H HIS A 10 -1.166 5.265 2.120 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.338 7.966 1.492 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.021 5.764 1.421 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.175 5.426 -0.076 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.918 8.589 1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.494 8.131 -2.515 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.504 9.548 -0.403 1.00 0.00 H new ATOM 136 N ARG A 11 -1.232 7.107 -1.307 1.00 0.00 N ATOM 137 CA ARG A 11 -2.064 7.381 -2.473 1.00 0.00 C ATOM 138 C ARG A 11 -3.290 6.476 -2.493 1.00 0.00 C ATOM 139 O ARG A 11 -3.229 5.328 -2.055 1.00 0.00 O ATOM 140 CB ARG A 11 -1.258 7.190 -3.760 1.00 0.00 C ATOM 141 CG ARG A 11 -0.074 8.139 -3.898 1.00 0.00 C ATOM 142 CD ARG A 11 -0.517 9.574 -4.148 1.00 0.00 C ATOM 143 NE ARG A 11 -1.201 10.159 -2.996 1.00 0.00 N ATOM 144 CZ ARG A 11 -1.717 11.384 -2.992 1.00 0.00 C ATOM 145 NH1 ARG A 11 -1.636 12.147 -4.074 1.00 0.00 N ATOM 146 NH2 ARG A 11 -2.317 11.848 -1.903 1.00 0.00 N ATOM 0 H ARG A 11 -0.314 6.720 -1.527 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.398 8.417 -2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.894 6.163 -3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.921 7.326 -4.615 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.530 8.099 -2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.562 7.808 -4.719 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.353 10.181 -4.396 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.181 9.600 -5.012 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.287 9.597 -2.149 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.176 11.794 -4.914 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.033 13.086 -4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.382 11.265 -1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.713 12.788 -1.900 1.00 0.00 H new ATOM 160 N SER A 12 -4.399 7.000 -3.007 1.00 0.00 N ATOM 161 CA SER A 12 -5.639 6.238 -3.091 1.00 0.00 C ATOM 162 C SER A 12 -5.430 4.967 -3.904 1.00 0.00 C ATOM 163 O SER A 12 -6.017 3.926 -3.613 1.00 0.00 O ATOM 164 CB SER A 12 -6.746 7.085 -3.719 1.00 0.00 C ATOM 165 OG SER A 12 -7.002 8.245 -2.945 1.00 0.00 O ATOM 0 H SER A 12 -4.463 7.950 -3.372 1.00 0.00 H new ATOM 0 HA SER A 12 -5.940 5.962 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.458 7.375 -4.730 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.657 6.493 -3.805 1.00 0.00 H new ATOM 0 HG SER A 12 -7.712 8.771 -3.369 1.00 0.00 H new ATOM 171 N LYS A 13 -4.587 5.068 -4.925 1.00 0.00 N ATOM 172 CA LYS A 13 -4.290 3.931 -5.790 1.00 0.00 C ATOM 173 C LYS A 13 -3.741 2.758 -4.983 1.00 0.00 C ATOM 174 O LYS A 13 -2.891 2.935 -4.109 1.00 0.00 O ATOM 175 CB LYS A 13 -3.288 4.338 -6.872 1.00 0.00 C ATOM 176 CG LYS A 13 -3.782 5.466 -7.764 1.00 0.00 C ATOM 177 CD LYS A 13 -2.745 5.869 -8.806 1.00 0.00 C ATOM 178 CE LYS A 13 -2.516 4.777 -9.844 1.00 0.00 C ATOM 179 NZ LYS A 13 -1.866 3.569 -9.263 1.00 0.00 N ATOM 0 H LYS A 13 -4.096 5.927 -5.175 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.219 3.614 -6.264 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.356 4.643 -6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.061 3.470 -7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.698 5.156 -8.266 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.033 6.331 -7.149 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.071 6.781 -9.307 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.803 6.098 -8.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.471 4.495 -10.287 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.894 5.169 -10.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.137 3.219 -9.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.426 3.815 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.581 2.829 -9.113 1.00 0.00 H new ATOM 193 N CYS A 14 -4.237 1.560 -5.280 1.00 0.00 N ATOM 194 CA CYS A 14 -3.805 0.351 -4.584 1.00 0.00 C ATOM 195 C CYS A 14 -2.302 0.129 -4.740 1.00 0.00 C ATOM 196 O CYS A 14 -1.732 0.384 -5.800 1.00 0.00 O ATOM 197 CB CYS A 14 -4.563 -0.868 -5.112 1.00 0.00 C ATOM 198 SG CYS A 14 -6.373 -0.789 -4.901 1.00 0.00 S ATOM 0 H CYS A 14 -4.941 1.400 -6.001 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.026 0.482 -3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.339 -0.987 -6.172 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.190 -1.758 -4.606 1.00 0.00 H new ATOM 203 N GLY A 15 -1.670 -0.356 -3.673 1.00 0.00 N ATOM 204 CA GLY A 15 -0.242 -0.616 -3.702 1.00 0.00 C ATOM 205 C GLY A 15 0.233 -1.306 -2.439 1.00 0.00 C ATOM 206 O GLY A 15 0.017 -0.806 -1.336 1.00 0.00 O ATOM 0 H GLY A 15 -2.125 -0.574 -2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.003 -1.236 -4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.296 0.324 -3.826 1.00 0.00 H new ATOM 210 N MET A 16 0.875 -2.460 -2.600 1.00 0.00 N ATOM 211 CA MET A 16 1.373 -3.227 -1.463 1.00 0.00 C ATOM 212 C MET A 16 2.264 -2.375 -0.568 1.00 0.00 C ATOM 213 O MET A 16 3.164 -1.685 -1.048 1.00 0.00 O ATOM 214 CB MET A 16 2.150 -4.454 -1.948 1.00 0.00 C ATOM 215 CG MET A 16 1.336 -5.386 -2.830 1.00 0.00 C ATOM 216 SD MET A 16 2.260 -6.850 -3.338 1.00 0.00 S ATOM 217 CE MET A 16 2.569 -7.623 -1.751 1.00 0.00 C ATOM 0 H MET A 16 1.063 -2.885 -3.508 1.00 0.00 H new ATOM 0 HA MET A 16 0.512 -3.552 -0.880 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.029 -4.121 -2.501 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.510 -5.010 -1.082 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.439 -5.696 -2.293 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.006 -4.844 -3.716 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.399 -8.697 -1.830 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.601 -7.440 -1.452 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.895 -7.203 -1.004 1.00 0.00 H new ATOM 227 N CYS A 17 2.020 -2.439 0.741 1.00 0.00 N ATOM 228 CA CYS A 17 2.818 -1.683 1.698 1.00 0.00 C ATOM 229 C CYS A 17 3.853 -2.590 2.349 1.00 0.00 C ATOM 230 O CYS A 17 3.504 -3.558 3.029 1.00 0.00 O ATOM 231 CB CYS A 17 1.929 -1.049 2.769 1.00 0.00 C ATOM 232 SG CYS A 17 0.907 0.339 2.176 1.00 0.00 S ATOM 0 H CYS A 17 1.280 -3.004 1.158 1.00 0.00 H new ATOM 0 HA CYS A 17 3.330 -0.885 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.274 -1.817 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.560 -0.697 3.585 1.00 0.00 H new ATOM 237 N CYS A 18 5.123 -2.277 2.128 1.00 0.00 N ATOM 238 CA CYS A 18 6.211 -3.070 2.680 1.00 0.00 C ATOM 239 C CYS A 18 6.882 -2.354 3.843 1.00 0.00 C ATOM 240 O CYS A 18 8.106 -2.230 3.895 1.00 0.00 O ATOM 241 CB CYS A 18 7.230 -3.376 1.585 1.00 0.00 C ATOM 242 SG CYS A 18 6.504 -4.101 0.076 1.00 0.00 S ATOM 0 H CYS A 18 5.424 -1.478 1.570 1.00 0.00 H new ATOM 0 HA CYS A 18 5.798 -4.004 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.750 -2.456 1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.979 -4.062 1.981 1.00 0.00 H new ATOM 247 N LYS A 19 6.065 -1.888 4.774 1.00 0.00 N ATOM 248 CA LYS A 19 6.560 -1.184 5.952 1.00 0.00 C ATOM 249 C LYS A 19 6.368 -2.022 7.212 1.00 0.00 C ATOM 250 O LYS A 19 5.282 -2.545 7.462 1.00 0.00 O ATOM 251 CB LYS A 19 5.853 0.168 6.104 1.00 0.00 C ATOM 252 CG LYS A 19 6.427 1.277 5.224 1.00 0.00 C ATOM 253 CD LYS A 19 6.460 0.891 3.751 1.00 0.00 C ATOM 254 CE LYS A 19 5.066 0.637 3.199 1.00 0.00 C ATOM 255 NZ LYS A 19 4.213 1.856 3.261 1.00 0.00 N ATOM 0 H LYS A 19 5.050 -1.984 4.738 1.00 0.00 H new ATOM 0 HA LYS A 19 7.628 -1.011 5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.797 0.042 5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.911 0.480 7.147 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.830 2.180 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.437 1.515 5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.938 1.686 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.069 -0.004 3.624 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.141 0.299 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.593 -0.166 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.351 1.706 2.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.952 2.047 4.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.739 2.668 2.879 1.00 0.00 H new ATOM 269 N THR A 20 7.430 -2.144 8.002 1.00 0.00 N ATOM 270 CA THR A 20 7.382 -2.916 9.238 1.00 0.00 C ATOM 271 C THR A 20 6.459 -2.259 10.259 1.00 0.00 C ATOM 272 O THR A 20 6.036 -2.954 11.207 1.00 0.00 O ATOM 273 CB THR A 20 8.783 -3.078 9.857 1.00 0.00 C ATOM 274 OG1 THR A 20 9.336 -1.792 10.160 1.00 0.00 O ATOM 275 CG2 THR A 20 9.709 -3.824 8.909 1.00 0.00 C ATOM 276 OXT THR A 20 6.167 -1.055 10.102 1.00 0.00 O ATOM 0 H THR A 20 8.336 -1.717 7.807 1.00 0.00 H new ATOM 0 HA THR A 20 6.993 -3.901 8.980 1.00 0.00 H new ATOM 0 HB THR A 20 8.687 -3.657 10.776 1.00 0.00 H new ATOM 0 HG1 THR A 20 10.226 -1.903 10.555 1.00 0.00 H new ATOM 0 HG21 THR A 20 10.693 -3.927 9.367 1.00 0.00 H new ATOM 0 HG22 THR A 20 9.299 -4.813 8.703 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.800 -3.268 7.976 1.00 0.00 H new