USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=6 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+ 176:sc= -0.478 (180deg=-0.508) USER MOD Single : A 10 HIS : no HD1:sc= -0.291 K(o=-0.29,f=-1.5) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 137:sc= -0.287 (180deg=-1.51!) USER MOD Single : A 16 MET CE :methyl -160:sc= -0.113 (180deg=-0.634) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0311 (180deg=-0.197) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.075 -9.124 5.125 1.00 0.00 N ATOM 2 CA ILE A 1 3.280 -9.078 3.871 1.00 0.00 C ATOM 3 C ILE A 1 2.957 -7.640 3.475 1.00 0.00 C ATOM 4 O ILE A 1 2.543 -6.834 4.308 1.00 0.00 O ATOM 5 CB ILE A 1 1.964 -9.870 4.015 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.148 -9.340 5.199 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.260 -11.353 4.185 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.199 -10.013 5.360 1.00 0.00 C ATOM 0 H1 ILE A 1 4.222 -10.114 5.407 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.997 -8.668 4.969 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.564 -8.622 5.879 1.00 0.00 H new ATOM 0 HA ILE A 1 3.889 -9.536 3.091 1.00 0.00 H new ATOM 0 HB ILE A 1 1.374 -9.738 3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.723 -9.475 6.115 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.996 -8.268 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.324 -11.902 4.286 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.803 -11.718 3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.866 -11.503 5.078 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.719 -9.586 6.218 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.794 -9.856 4.460 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.055 -11.082 5.518 1.00 0.00 H new ATOM 22 N CYS A 2 3.155 -7.325 2.198 1.00 0.00 N ATOM 23 CA CYS A 2 2.888 -5.984 1.695 1.00 0.00 C ATOM 24 C CYS A 2 1.397 -5.667 1.778 1.00 0.00 C ATOM 25 O CYS A 2 0.566 -6.357 1.181 1.00 0.00 O ATOM 26 CB CYS A 2 3.374 -5.858 0.251 1.00 0.00 C ATOM 27 SG CYS A 2 5.092 -6.414 -0.003 1.00 0.00 S ATOM 0 H CYS A 2 3.499 -7.980 1.495 1.00 0.00 H new ATOM 0 HA CYS A 2 3.428 -5.268 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.716 -6.438 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.290 -4.817 -0.061 1.00 0.00 H new ATOM 32 N ILE A 3 1.055 -4.614 2.509 1.00 0.00 N ATOM 33 CA ILE A 3 -0.335 -4.226 2.649 1.00 0.00 C ATOM 34 C ILE A 3 -0.807 -3.451 1.432 1.00 0.00 C ATOM 35 O ILE A 3 -0.640 -2.235 1.350 1.00 0.00 O ATOM 36 CB ILE A 3 -0.575 -3.392 3.914 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.568 -2.402 4.124 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.733 -4.300 5.126 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.279 -1.348 5.171 1.00 0.00 C ATOM 0 H ILE A 3 1.717 -4.020 3.009 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.911 -5.148 2.735 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.498 -2.826 3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.464 -2.952 4.413 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.788 -1.909 3.177 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.903 -3.693 6.016 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.582 -4.966 4.974 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.173 -4.892 5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.137 -0.682 5.263 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.597 -0.772 4.875 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.089 -1.830 6.130 1.00 0.00 H new ATOM 51 N PHE A 4 -1.390 -4.177 0.489 1.00 0.00 N ATOM 52 CA PHE A 4 -1.891 -3.579 -0.743 1.00 0.00 C ATOM 53 C PHE A 4 -2.723 -2.337 -0.440 1.00 0.00 C ATOM 54 O PHE A 4 -3.860 -2.432 0.023 1.00 0.00 O ATOM 55 CB PHE A 4 -2.725 -4.599 -1.525 1.00 0.00 C ATOM 56 CG PHE A 4 -3.189 -4.107 -2.869 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.339 -3.380 -3.692 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.474 -4.374 -3.312 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.765 -2.932 -4.928 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.905 -3.928 -4.548 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.049 -3.204 -5.356 1.00 0.00 C ATOM 0 H PHE A 4 -1.529 -5.185 0.553 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.038 -3.280 -1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.135 -5.505 -1.665 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.596 -4.874 -0.930 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.334 -3.162 -3.362 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.148 -4.938 -2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.093 -2.369 -5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.909 -4.145 -4.881 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.384 -2.852 -6.320 1.00 0.00 H new ATOM 71 N CYS A 5 -2.136 -1.173 -0.702 1.00 0.00 N ATOM 72 CA CYS A 5 -2.801 0.100 -0.459 1.00 0.00 C ATOM 73 C CYS A 5 -3.600 0.536 -1.678 1.00 0.00 C ATOM 74 O CYS A 5 -3.199 1.444 -2.407 1.00 0.00 O ATOM 75 CB CYS A 5 -1.771 1.172 -0.091 1.00 0.00 C ATOM 76 SG CYS A 5 -0.855 0.836 1.451 1.00 0.00 S ATOM 0 H CYS A 5 -1.195 -1.087 -1.085 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.492 -0.029 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.058 1.270 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.280 2.131 0.004 1.00 0.00 H new ATOM 81 N CYS A 6 -4.729 -0.125 -1.902 1.00 0.00 N ATOM 82 CA CYS A 6 -5.580 0.193 -3.043 1.00 0.00 C ATOM 83 C CYS A 6 -6.527 1.340 -2.721 1.00 0.00 C ATOM 84 O CYS A 6 -7.748 1.193 -2.777 1.00 0.00 O ATOM 85 CB CYS A 6 -6.366 -1.036 -3.495 1.00 0.00 C ATOM 86 SG CYS A 6 -7.034 -0.905 -5.188 1.00 0.00 S ATOM 0 H CYS A 6 -5.076 -0.881 -1.312 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.932 0.508 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.718 -1.911 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.190 -1.203 -2.802 1.00 0.00 H new ATOM 91 N GLY A 7 -5.945 2.484 -2.393 1.00 0.00 N ATOM 92 CA GLY A 7 -6.731 3.661 -2.071 1.00 0.00 C ATOM 93 C GLY A 7 -7.646 3.452 -0.882 1.00 0.00 C ATOM 94 O GLY A 7 -8.790 3.909 -0.884 1.00 0.00 O ATOM 0 H GLY A 7 -4.935 2.620 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.060 4.495 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.329 3.941 -2.938 1.00 0.00 H new ATOM 98 N CYS A 8 -7.143 2.769 0.140 1.00 0.00 N ATOM 99 CA CYS A 8 -7.925 2.514 1.346 1.00 0.00 C ATOM 100 C CYS A 8 -8.211 3.782 2.101 1.00 0.00 C ATOM 101 O CYS A 8 -9.342 4.262 2.185 1.00 0.00 O ATOM 102 CB CYS A 8 -7.164 1.604 2.324 1.00 0.00 C ATOM 103 SG CYS A 8 -7.640 1.857 4.090 1.00 0.00 S ATOM 0 H CYS A 8 -6.199 2.382 0.159 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.848 2.046 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.343 0.563 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.094 1.782 2.215 1.00 0.00 H new ATOM 108 N CYS A 9 -7.158 4.240 2.729 1.00 0.00 N ATOM 109 CA CYS A 9 -7.196 5.372 3.601 1.00 0.00 C ATOM 110 C CYS A 9 -6.139 6.407 3.225 1.00 0.00 C ATOM 111 O CYS A 9 -6.424 7.602 3.147 1.00 0.00 O ATOM 112 CB CYS A 9 -6.960 4.794 4.987 1.00 0.00 C ATOM 113 SG CYS A 9 -6.206 3.114 4.924 1.00 0.00 S ATOM 0 H CYS A 9 -6.232 3.822 2.642 1.00 0.00 H new ATOM 0 HA CYS A 9 -8.144 5.907 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.308 5.462 5.551 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.907 4.745 5.524 1.00 0.00 H new ATOM 118 N HIS A 10 -4.918 5.934 2.993 1.00 0.00 N ATOM 119 CA HIS A 10 -3.811 6.809 2.623 1.00 0.00 C ATOM 120 C HIS A 10 -3.940 7.272 1.170 1.00 0.00 C ATOM 121 O HIS A 10 -4.988 7.778 0.767 1.00 0.00 O ATOM 122 CB HIS A 10 -2.478 6.092 2.853 1.00 0.00 C ATOM 123 CG HIS A 10 -2.243 5.727 4.285 1.00 0.00 C ATOM 124 ND1 HIS A 10 -3.072 4.880 4.991 1.00 0.00 N ATOM 125 CD2 HIS A 10 -1.268 6.102 5.148 1.00 0.00 C ATOM 126 CE1 HIS A 10 -2.619 4.751 6.225 1.00 0.00 C ATOM 127 NE2 HIS A 10 -1.526 5.481 6.346 1.00 0.00 N ATOM 0 H HIS A 10 -4.670 4.947 3.055 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.843 7.696 3.255 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.450 5.188 2.245 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.665 6.732 2.510 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.443 6.765 4.934 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.067 4.150 7.003 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.964 5.570 7.192 1.00 0.00 H new ATOM 136 N ARG A 11 -2.872 7.108 0.389 1.00 0.00 N ATOM 137 CA ARG A 11 -2.877 7.522 -1.010 1.00 0.00 C ATOM 138 C ARG A 11 -3.962 6.788 -1.797 1.00 0.00 C ATOM 139 O ARG A 11 -4.288 5.638 -1.501 1.00 0.00 O ATOM 140 CB ARG A 11 -1.508 7.276 -1.645 1.00 0.00 C ATOM 141 CG ARG A 11 -1.322 7.991 -2.973 1.00 0.00 C ATOM 142 CD ARG A 11 -1.396 9.500 -2.806 1.00 0.00 C ATOM 143 NE ARG A 11 -1.291 10.202 -4.082 1.00 0.00 N ATOM 144 CZ ARG A 11 -1.291 11.528 -4.195 1.00 0.00 C ATOM 145 NH1 ARG A 11 -1.374 12.289 -3.111 1.00 0.00 N ATOM 146 NH2 ARG A 11 -1.204 12.092 -5.391 1.00 0.00 N ATOM 0 H ARG A 11 -1.995 6.692 0.703 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.095 8.589 -1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.731 7.602 -0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.372 6.205 -1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.358 7.718 -3.403 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.089 7.663 -3.675 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.337 9.765 -2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.595 9.830 -2.145 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.213 9.646 -4.933 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.438 11.858 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.374 13.305 -3.200 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.137 11.510 -6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.204 13.108 -5.477 1.00 0.00 H new ATOM 160 N SER A 12 -4.526 7.469 -2.791 1.00 0.00 N ATOM 161 CA SER A 12 -5.586 6.898 -3.615 1.00 0.00 C ATOM 162 C SER A 12 -5.071 5.783 -4.522 1.00 0.00 C ATOM 163 O SER A 12 -5.742 4.768 -4.708 1.00 0.00 O ATOM 164 CB SER A 12 -6.242 7.992 -4.461 1.00 0.00 C ATOM 165 OG SER A 12 -6.843 8.980 -3.642 1.00 0.00 O ATOM 0 H SER A 12 -4.265 8.421 -3.046 1.00 0.00 H new ATOM 0 HA SER A 12 -6.323 6.462 -2.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.494 8.455 -5.105 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.995 7.549 -5.113 1.00 0.00 H new ATOM 0 HG SER A 12 -7.253 9.668 -4.207 1.00 0.00 H new ATOM 171 N LYS A 13 -3.889 5.980 -5.096 1.00 0.00 N ATOM 172 CA LYS A 13 -3.306 4.986 -5.997 1.00 0.00 C ATOM 173 C LYS A 13 -3.172 3.627 -5.313 1.00 0.00 C ATOM 174 O LYS A 13 -2.797 3.540 -4.144 1.00 0.00 O ATOM 175 CB LYS A 13 -1.948 5.466 -6.534 1.00 0.00 C ATOM 176 CG LYS A 13 -0.915 5.795 -5.461 1.00 0.00 C ATOM 177 CD LYS A 13 -0.204 4.554 -4.940 1.00 0.00 C ATOM 178 CE LYS A 13 0.586 3.858 -6.039 1.00 0.00 C ATOM 179 NZ LYS A 13 1.279 2.640 -5.534 1.00 0.00 N ATOM 0 H LYS A 13 -3.317 6.813 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.983 4.865 -6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.539 4.696 -7.188 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.109 6.353 -7.147 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.179 6.488 -5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.406 6.304 -4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.468 4.833 -4.129 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.936 3.862 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.086 3.583 -6.852 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.320 4.549 -6.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.171 1.869 -6.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.290 2.846 -5.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.861 2.354 -4.626 1.00 0.00 H new ATOM 193 N CYS A 14 -3.494 2.568 -6.053 1.00 0.00 N ATOM 194 CA CYS A 14 -3.415 1.211 -5.524 1.00 0.00 C ATOM 195 C CYS A 14 -2.009 0.642 -5.689 1.00 0.00 C ATOM 196 O CYS A 14 -1.421 0.726 -6.768 1.00 0.00 O ATOM 197 CB CYS A 14 -4.436 0.304 -6.221 1.00 0.00 C ATOM 198 SG CYS A 14 -6.171 0.784 -5.930 1.00 0.00 S ATOM 0 H CYS A 14 -3.812 2.625 -7.021 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.647 1.250 -4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.242 0.312 -7.294 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.290 -0.721 -5.879 1.00 0.00 H new ATOM 203 N GLY A 15 -1.477 0.063 -4.617 1.00 0.00 N ATOM 204 CA GLY A 15 -0.145 -0.511 -4.670 1.00 0.00 C ATOM 205 C GLY A 15 0.267 -1.127 -3.350 1.00 0.00 C ATOM 206 O GLY A 15 0.094 -0.515 -2.296 1.00 0.00 O ATOM 0 H GLY A 15 -1.944 -0.019 -3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.110 -1.271 -5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.571 0.263 -4.947 1.00 0.00 H new ATOM 210 N MET A 16 0.810 -2.339 -3.408 1.00 0.00 N ATOM 211 CA MET A 16 1.243 -3.039 -2.204 1.00 0.00 C ATOM 212 C MET A 16 2.211 -2.185 -1.392 1.00 0.00 C ATOM 213 O MET A 16 3.191 -1.662 -1.924 1.00 0.00 O ATOM 214 CB MET A 16 1.901 -4.370 -2.575 1.00 0.00 C ATOM 215 CG MET A 16 0.978 -5.317 -3.326 1.00 0.00 C ATOM 216 SD MET A 16 1.762 -6.894 -3.714 1.00 0.00 S ATOM 217 CE MET A 16 3.119 -6.356 -4.753 1.00 0.00 C ATOM 0 H MET A 16 0.960 -2.856 -4.274 1.00 0.00 H new ATOM 0 HA MET A 16 0.363 -3.234 -1.591 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.781 -4.172 -3.187 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.249 -4.860 -1.665 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.085 -5.498 -2.728 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.651 -4.842 -4.251 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.475 -7.195 -5.350 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.778 -5.559 -5.414 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.931 -5.986 -4.128 1.00 0.00 H new ATOM 227 N CYS A 17 1.929 -2.050 -0.099 1.00 0.00 N ATOM 228 CA CYS A 17 2.775 -1.265 0.790 1.00 0.00 C ATOM 229 C CYS A 17 3.709 -2.173 1.580 1.00 0.00 C ATOM 230 O CYS A 17 3.447 -2.508 2.735 1.00 0.00 O ATOM 231 CB CYS A 17 1.921 -0.407 1.727 1.00 0.00 C ATOM 232 SG CYS A 17 1.100 1.004 0.911 1.00 0.00 S ATOM 0 H CYS A 17 1.120 -2.475 0.355 1.00 0.00 H new ATOM 0 HA CYS A 17 3.387 -0.596 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.161 -1.038 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.552 -0.030 2.532 1.00 0.00 H new ATOM 237 N CYS A 18 4.795 -2.570 0.931 1.00 0.00 N ATOM 238 CA CYS A 18 5.788 -3.444 1.536 1.00 0.00 C ATOM 239 C CYS A 18 6.535 -2.730 2.654 1.00 0.00 C ATOM 240 O CYS A 18 6.662 -1.506 2.648 1.00 0.00 O ATOM 241 CB CYS A 18 6.775 -3.936 0.477 1.00 0.00 C ATOM 242 SG CYS A 18 5.995 -4.835 -0.902 1.00 0.00 S ATOM 0 H CYS A 18 5.011 -2.296 -0.027 1.00 0.00 H new ATOM 0 HA CYS A 18 5.268 -4.301 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.320 -3.081 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.508 -4.587 0.953 1.00 0.00 H new ATOM 247 N LYS A 19 7.014 -3.511 3.613 1.00 0.00 N ATOM 248 CA LYS A 19 7.747 -2.974 4.757 1.00 0.00 C ATOM 249 C LYS A 19 8.818 -1.981 4.310 1.00 0.00 C ATOM 250 O LYS A 19 9.566 -2.239 3.366 1.00 0.00 O ATOM 251 CB LYS A 19 8.390 -4.106 5.573 1.00 0.00 C ATOM 252 CG LYS A 19 9.601 -4.757 4.911 1.00 0.00 C ATOM 253 CD LYS A 19 9.235 -5.483 3.625 1.00 0.00 C ATOM 254 CE LYS A 19 10.446 -6.164 3.005 1.00 0.00 C ATOM 255 NZ LYS A 19 11.522 -5.192 2.668 1.00 0.00 N ATOM 0 H LYS A 19 6.908 -4.525 3.623 1.00 0.00 H new ATOM 0 HA LYS A 19 7.031 -2.448 5.388 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.691 -3.711 6.543 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.639 -4.873 5.761 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.348 -3.993 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.057 -5.462 5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.465 -6.226 3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.811 -4.774 2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.836 -6.910 3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.141 -6.694 2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.235 -5.657 2.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.113 -4.385 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.971 -4.854 3.543 1.00 0.00 H new ATOM 269 N THR A 20 8.879 -0.843 4.993 1.00 0.00 N ATOM 270 CA THR A 20 9.853 0.194 4.672 1.00 0.00 C ATOM 271 C THR A 20 11.272 -0.269 4.980 1.00 0.00 C ATOM 272 O THR A 20 12.223 0.426 4.564 1.00 0.00 O ATOM 273 CB THR A 20 9.568 1.492 5.450 1.00 0.00 C ATOM 274 OG1 THR A 20 9.626 1.244 6.859 1.00 0.00 O ATOM 275 CG2 THR A 20 8.201 2.052 5.086 1.00 0.00 C ATOM 276 OXT THR A 20 11.423 -1.320 5.638 1.00 0.00 O ATOM 0 H THR A 20 8.264 -0.615 5.774 1.00 0.00 H new ATOM 0 HA THR A 20 9.763 0.392 3.604 1.00 0.00 H new ATOM 0 HB THR A 20 10.329 2.224 5.179 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.445 2.075 7.345 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.022 2.969 5.648 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.169 2.269 4.018 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.431 1.320 5.331 1.00 0.00 H new