USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 ASP N :NH3+ -173:sc= 0.586 (180deg=0.541) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-5.7!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0508 K(o=-0.051,f=-1.2) USER MOD Single : A 17 SER OG : rot 61:sc= 0.481 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0624 (180deg=-0.258) USER MOD Single : A 21 MET CE :methyl -161:sc= -0.255 (180deg=-0.89) USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0283 (180deg=-0.259) USER MOD Single : A 25 THR OG1 : rot -16:sc= 0.552 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.069 -9.824 0.770 1.00 0.00 N ATOM 2 CA ASP A 1 -7.728 -8.478 1.300 1.00 0.00 C ATOM 3 C ASP A 1 -8.963 -7.579 1.359 1.00 0.00 C ATOM 4 O ASP A 1 -10.036 -8.020 1.772 1.00 0.00 O ATOM 5 CB ASP A 1 -6.648 -7.868 0.401 1.00 0.00 C ATOM 6 CG ASP A 1 -7.081 -7.774 -1.051 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.228 -8.163 -1.360 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.272 -7.309 -1.880 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.242 -10.449 0.851 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.859 -10.222 1.317 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.345 -9.744 -0.229 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.354 -8.569 2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.396 -6.872 0.766 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.742 -8.470 0.468 1.00 0.00 H new ATOM 15 N THR A 2 -8.812 -6.321 0.950 1.00 0.00 N ATOM 16 CA THR A 2 -9.923 -5.376 0.967 1.00 0.00 C ATOM 17 C THR A 2 -10.134 -4.745 -0.405 1.00 0.00 C ATOM 18 O THR A 2 -9.183 -4.296 -1.047 1.00 0.00 O ATOM 19 CB THR A 2 -9.692 -4.261 2.005 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.511 -4.832 3.305 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.866 -3.293 2.034 1.00 0.00 C ATOM 0 H THR A 2 -7.934 -5.935 0.604 1.00 0.00 H new ATOM 0 HA THR A 2 -10.814 -5.940 1.241 1.00 0.00 H new ATOM 0 HB THR A 2 -8.795 -3.712 1.719 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.363 -4.117 3.959 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.678 -2.516 2.775 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.986 -2.837 1.051 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.776 -3.832 2.297 1.00 0.00 H new ATOM 29 N HIS A 3 -11.388 -4.713 -0.846 1.00 0.00 N ATOM 30 CA HIS A 3 -11.734 -4.134 -2.140 1.00 0.00 C ATOM 31 C HIS A 3 -11.514 -2.624 -2.139 1.00 0.00 C ATOM 32 O HIS A 3 -11.207 -2.029 -3.173 1.00 0.00 O ATOM 33 CB HIS A 3 -13.188 -4.459 -2.496 1.00 0.00 C ATOM 34 CG HIS A 3 -14.182 -3.967 -1.489 1.00 0.00 C ATOM 35 ND1 HIS A 3 -14.368 -2.631 -1.205 1.00 0.00 N ATOM 36 CD2 HIS A 3 -15.048 -4.641 -0.696 1.00 0.00 C ATOM 37 CE1 HIS A 3 -15.303 -2.505 -0.279 1.00 0.00 C ATOM 38 NE2 HIS A 3 -15.732 -3.709 0.046 1.00 0.00 N ATOM 0 H HIS A 3 -12.183 -5.082 -0.325 1.00 0.00 H new ATOM 0 HA HIS A 3 -11.080 -4.572 -2.894 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -13.421 -4.021 -3.467 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -13.294 -5.539 -2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -15.177 -5.712 -0.654 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.656 -1.574 0.140 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -16.454 -3.915 0.736 1.00 0.00 H new ATOM 47 N PHE A 4 -11.673 -2.009 -0.970 1.00 0.00 N ATOM 48 CA PHE A 4 -11.496 -0.568 -0.828 1.00 0.00 C ATOM 49 C PHE A 4 -10.857 -0.237 0.522 1.00 0.00 C ATOM 50 O PHE A 4 -11.527 0.252 1.432 1.00 0.00 O ATOM 51 CB PHE A 4 -12.843 0.150 -0.966 1.00 0.00 C ATOM 52 CG PHE A 4 -12.740 1.650 -0.928 1.00 0.00 C ATOM 53 CD1 PHE A 4 -11.813 2.316 -1.715 1.00 0.00 C ATOM 54 CD2 PHE A 4 -13.574 2.391 -0.107 1.00 0.00 C ATOM 55 CE1 PHE A 4 -11.720 3.694 -1.681 1.00 0.00 C ATOM 56 CE2 PHE A 4 -13.484 3.769 -0.069 1.00 0.00 C ATOM 57 CZ PHE A 4 -12.557 4.422 -0.858 1.00 0.00 C ATOM 0 H PHE A 4 -11.925 -2.488 -0.106 1.00 0.00 H new ATOM 0 HA PHE A 4 -10.832 -0.223 -1.620 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.309 -0.149 -1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.503 -0.180 -0.164 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.157 1.752 -2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.302 1.886 0.510 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.993 4.202 -2.298 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.138 4.336 0.577 1.00 0.00 H new ATOM 0 HZ PHE A 4 -12.487 5.499 -0.831 1.00 0.00 H new ATOM 67 N PRO A 5 -9.547 -0.513 0.671 1.00 0.00 N ATOM 68 CA PRO A 5 -8.822 -0.252 1.920 1.00 0.00 C ATOM 69 C PRO A 5 -8.713 1.237 2.239 1.00 0.00 C ATOM 70 O PRO A 5 -9.569 2.033 1.850 1.00 0.00 O ATOM 71 CB PRO A 5 -7.423 -0.839 1.670 1.00 0.00 C ATOM 72 CG PRO A 5 -7.548 -1.684 0.447 1.00 0.00 C ATOM 73 CD PRO A 5 -8.676 -1.106 -0.355 1.00 0.00 C ATOM 0 HA PRO A 5 -9.338 -0.693 2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.687 -0.048 1.525 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.090 -1.432 2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.621 -1.677 -0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.752 -2.722 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.323 -0.358 -1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.195 -1.872 -0.930 1.00 0.00 H new ATOM 81 N ILE A 6 -7.651 1.601 2.949 1.00 0.00 N ATOM 82 CA ILE A 6 -7.411 2.988 3.331 1.00 0.00 C ATOM 83 C ILE A 6 -6.644 3.742 2.247 1.00 0.00 C ATOM 84 O ILE A 6 -6.867 4.934 2.034 1.00 0.00 O ATOM 85 CB ILE A 6 -6.639 3.073 4.663 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.369 2.218 4.595 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.530 2.631 5.816 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.580 2.189 5.889 1.00 0.00 C ATOM 0 H ILE A 6 -6.937 0.949 3.274 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.387 3.456 3.457 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.344 4.108 4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.643 1.198 4.325 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.729 2.598 3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.974 2.695 6.751 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.405 3.279 5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.850 1.602 5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.696 1.564 5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.274 3.202 6.151 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.202 1.780 6.685 1.00 0.00 H new ATOM 100 N CYS A 7 -5.740 3.038 1.567 1.00 0.00 N ATOM 101 CA CYS A 7 -4.935 3.634 0.504 1.00 0.00 C ATOM 102 C CYS A 7 -4.026 4.736 1.041 1.00 0.00 C ATOM 103 O CYS A 7 -3.950 5.825 0.472 1.00 0.00 O ATOM 104 CB CYS A 7 -5.834 4.186 -0.606 1.00 0.00 C ATOM 105 SG CYS A 7 -6.742 2.916 -1.551 1.00 0.00 S ATOM 0 H CYS A 7 -5.547 2.051 1.735 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.303 2.848 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.554 4.875 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.222 4.765 -1.297 1.00 0.00 H new ATOM 110 N ILE A 8 -3.336 4.443 2.140 1.00 0.00 N ATOM 111 CA ILE A 8 -2.427 5.405 2.755 1.00 0.00 C ATOM 112 C ILE A 8 -1.066 5.416 2.066 1.00 0.00 C ATOM 113 O ILE A 8 -0.578 4.382 1.603 1.00 0.00 O ATOM 114 CB ILE A 8 -2.218 5.113 4.254 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.679 3.693 4.450 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.518 5.311 5.019 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.336 3.366 5.889 1.00 0.00 C ATOM 0 H ILE A 8 -3.389 3.546 2.623 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.897 6.382 2.640 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.482 5.814 4.648 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.421 2.979 4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.789 3.564 3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.354 5.101 6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.856 6.341 4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.277 4.633 4.628 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.961 2.344 5.950 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.571 4.056 6.247 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.229 3.462 6.507 1.00 0.00 H new ATOM 129 N PHE A 9 -0.454 6.595 2.019 1.00 0.00 N ATOM 130 CA PHE A 9 0.860 6.758 1.409 1.00 0.00 C ATOM 131 C PHE A 9 1.919 6.031 2.234 1.00 0.00 C ATOM 132 O PHE A 9 1.911 6.100 3.463 1.00 0.00 O ATOM 133 CB PHE A 9 1.209 8.246 1.302 1.00 0.00 C ATOM 134 CG PHE A 9 2.566 8.515 0.713 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.926 7.982 -0.515 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.484 9.303 1.391 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.174 8.229 -1.056 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.732 9.553 0.856 1.00 0.00 C ATOM 139 CZ PHE A 9 5.077 9.016 -0.369 1.00 0.00 C ATOM 0 H PHE A 9 -0.850 7.455 2.398 1.00 0.00 H new ATOM 0 HA PHE A 9 0.837 6.327 0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.455 8.743 0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.160 8.692 2.295 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.223 7.366 -1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.220 9.726 2.349 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.442 7.807 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.438 10.168 1.395 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.052 9.212 -0.789 1.00 0.00 H new ATOM 149 N CYS A 10 2.825 5.331 1.556 1.00 0.00 N ATOM 150 CA CYS A 10 3.883 4.591 2.237 1.00 0.00 C ATOM 151 C CYS A 10 4.937 4.109 1.245 1.00 0.00 C ATOM 152 O CYS A 10 4.632 3.831 0.085 1.00 0.00 O ATOM 153 CB CYS A 10 3.288 3.405 3.010 1.00 0.00 C ATOM 154 SG CYS A 10 3.791 1.759 2.400 1.00 0.00 S ATOM 0 H CYS A 10 2.848 5.261 0.539 1.00 0.00 H new ATOM 0 HA CYS A 10 4.369 5.262 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.576 3.492 4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.201 3.474 2.972 1.00 0.00 H new ATOM 159 N CYS A 11 6.180 4.020 1.700 1.00 0.00 N ATOM 160 CA CYS A 11 7.269 3.575 0.840 1.00 0.00 C ATOM 161 C CYS A 11 7.962 2.348 1.413 1.00 0.00 C ATOM 162 O CYS A 11 8.425 2.362 2.553 1.00 0.00 O ATOM 163 CB CYS A 11 8.292 4.694 0.650 1.00 0.00 C ATOM 164 SG CYS A 11 9.710 4.218 -0.391 1.00 0.00 S ATOM 0 H CYS A 11 6.458 4.249 2.654 1.00 0.00 H new ATOM 0 HA CYS A 11 6.836 3.310 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.797 5.556 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.659 5.009 1.627 1.00 0.00 H new ATOM 169 N GLY A 12 8.051 1.295 0.607 1.00 0.00 N ATOM 170 CA GLY A 12 8.714 0.086 1.050 1.00 0.00 C ATOM 171 C GLY A 12 10.206 0.295 1.197 1.00 0.00 C ATOM 172 O GLY A 12 10.900 0.575 0.211 1.00 0.00 O ATOM 0 H GLY A 12 7.677 1.259 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.294 -0.232 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.526 -0.716 0.336 1.00 0.00 H new ATOM 176 N CYS A 13 10.684 0.170 2.436 1.00 0.00 N ATOM 177 CA CYS A 13 12.096 0.357 2.769 1.00 0.00 C ATOM 178 C CYS A 13 12.993 -0.705 2.188 1.00 0.00 C ATOM 179 O CYS A 13 13.815 -0.466 1.303 1.00 0.00 O ATOM 180 CB CYS A 13 12.295 0.286 4.295 1.00 0.00 C ATOM 181 SG CYS A 13 13.905 -0.462 4.815 1.00 0.00 S ATOM 0 H CYS A 13 10.100 -0.065 3.239 1.00 0.00 H new ATOM 0 HA CYS A 13 12.362 1.328 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.225 1.293 4.707 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.481 -0.293 4.730 1.00 0.00 H new ATOM 186 N CYS A 14 12.883 -1.848 2.815 1.00 0.00 N ATOM 187 CA CYS A 14 13.716 -2.977 2.544 1.00 0.00 C ATOM 188 C CYS A 14 13.002 -4.038 1.715 1.00 0.00 C ATOM 189 O CYS A 14 13.568 -4.558 0.754 1.00 0.00 O ATOM 190 CB CYS A 14 14.148 -3.488 3.910 1.00 0.00 C ATOM 191 SG CYS A 14 13.507 -2.452 5.299 1.00 0.00 S ATOM 0 H CYS A 14 12.192 -2.017 3.546 1.00 0.00 H new ATOM 0 HA CYS A 14 14.577 -2.705 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.799 -4.513 4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.237 -3.514 3.955 1.00 0.00 H new ATOM 196 N HIS A 15 11.755 -4.337 2.065 1.00 0.00 N ATOM 197 CA HIS A 15 10.983 -5.315 1.310 1.00 0.00 C ATOM 198 C HIS A 15 10.862 -4.826 -0.129 1.00 0.00 C ATOM 199 O HIS A 15 11.721 -5.109 -0.966 1.00 0.00 O ATOM 200 CB HIS A 15 9.597 -5.508 1.935 1.00 0.00 C ATOM 201 CG HIS A 15 8.785 -6.600 1.304 1.00 0.00 C ATOM 202 ND1 HIS A 15 7.500 -6.903 1.703 1.00 0.00 N ATOM 203 CD2 HIS A 15 9.077 -7.465 0.302 1.00 0.00 C ATOM 204 CE1 HIS A 15 7.039 -7.907 0.978 1.00 0.00 C ATOM 205 NE2 HIS A 15 7.976 -8.266 0.120 1.00 0.00 N ATOM 0 H HIS A 15 11.263 -3.922 2.856 1.00 0.00 H new ATOM 0 HA HIS A 15 11.489 -6.280 1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.716 -5.726 2.996 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.044 -4.571 1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.003 -7.515 -0.251 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.062 -8.357 1.071 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.895 -9.016 -0.566 1.00 0.00 H new ATOM 214 N ARG A 16 9.818 -4.053 -0.403 1.00 0.00 N ATOM 215 CA ARG A 16 9.626 -3.483 -1.728 1.00 0.00 C ATOM 216 C ARG A 16 10.284 -2.104 -1.789 1.00 0.00 C ATOM 217 O ARG A 16 9.740 -1.134 -1.280 1.00 0.00 O ATOM 218 CB ARG A 16 8.133 -3.391 -2.090 1.00 0.00 C ATOM 219 CG ARG A 16 7.290 -2.563 -1.125 1.00 0.00 C ATOM 220 CD ARG A 16 6.994 -3.314 0.164 1.00 0.00 C ATOM 221 NE ARG A 16 6.216 -4.528 -0.072 1.00 0.00 N ATOM 222 CZ ARG A 16 4.975 -4.532 -0.554 1.00 0.00 C ATOM 223 NH1 ARG A 16 4.363 -3.388 -0.836 1.00 0.00 N ATOM 224 NH2 ARG A 16 4.342 -5.680 -0.750 1.00 0.00 N ATOM 0 H ARG A 16 9.095 -3.808 0.273 1.00 0.00 H new ATOM 0 HA ARG A 16 10.096 -4.140 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.041 -2.964 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.722 -4.399 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.813 -1.635 -0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.352 -2.288 -1.608 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.932 -3.575 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.449 -2.662 0.846 1.00 0.00 H new ATOM 0 HE ARG A 16 6.649 -5.425 0.145 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.844 -2.501 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.412 -3.396 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.806 -6.562 -0.531 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.391 -5.682 -1.119 1.00 0.00 H new ATOM 238 N SER A 17 11.464 -2.032 -2.400 1.00 0.00 N ATOM 239 CA SER A 17 12.209 -0.776 -2.516 1.00 0.00 C ATOM 240 C SER A 17 11.498 0.189 -3.455 1.00 0.00 C ATOM 241 O SER A 17 11.995 0.502 -4.537 1.00 0.00 O ATOM 242 CB SER A 17 13.628 -1.046 -3.018 1.00 0.00 C ATOM 243 OG SER A 17 13.613 -1.673 -4.290 1.00 0.00 O ATOM 0 H SER A 17 11.929 -2.833 -2.826 1.00 0.00 H new ATOM 0 HA SER A 17 12.263 -0.319 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.179 -0.108 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.155 -1.679 -2.304 1.00 0.00 H new ATOM 0 HG SER A 17 13.170 -1.087 -4.939 1.00 0.00 H new ATOM 249 N LYS A 18 10.323 0.644 -3.039 1.00 0.00 N ATOM 250 CA LYS A 18 9.533 1.564 -3.857 1.00 0.00 C ATOM 251 C LYS A 18 8.706 2.528 -3.010 1.00 0.00 C ATOM 252 O LYS A 18 8.123 2.138 -2.000 1.00 0.00 O ATOM 253 CB LYS A 18 8.612 0.773 -4.791 1.00 0.00 C ATOM 254 CG LYS A 18 7.634 -0.130 -4.059 1.00 0.00 C ATOM 255 CD LYS A 18 6.752 -0.898 -5.030 1.00 0.00 C ATOM 256 CE LYS A 18 5.766 -1.793 -4.298 1.00 0.00 C ATOM 257 NZ LYS A 18 4.855 -1.012 -3.415 1.00 0.00 N ATOM 0 H LYS A 18 9.896 0.395 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 18 10.233 2.160 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.053 1.472 -5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.222 0.167 -5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.184 -0.832 -3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.011 0.469 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.208 -0.196 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.375 -1.503 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.176 -2.353 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.313 -2.523 -3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.076 -1.622 -3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.385 -0.664 -2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.468 -0.204 -3.943 1.00 0.00 H new ATOM 271 N CYS A 19 8.644 3.786 -3.443 1.00 0.00 N ATOM 272 CA CYS A 19 7.869 4.805 -2.739 1.00 0.00 C ATOM 273 C CYS A 19 6.585 5.133 -3.501 1.00 0.00 C ATOM 274 O CYS A 19 6.630 5.464 -4.686 1.00 0.00 O ATOM 275 CB CYS A 19 8.699 6.080 -2.559 1.00 0.00 C ATOM 276 SG CYS A 19 10.125 5.902 -1.439 1.00 0.00 S ATOM 0 H CYS A 19 9.122 4.124 -4.279 1.00 0.00 H new ATOM 0 HA CYS A 19 7.605 4.408 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.058 6.405 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.051 6.870 -2.179 1.00 0.00 H new ATOM 281 N GLY A 20 5.443 5.049 -2.819 1.00 0.00 N ATOM 282 CA GLY A 20 4.175 5.352 -3.464 1.00 0.00 C ATOM 283 C GLY A 20 2.972 4.970 -2.620 1.00 0.00 C ATOM 284 O GLY A 20 3.008 5.070 -1.396 1.00 0.00 O ATOM 0 H GLY A 20 5.373 4.778 -1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.132 6.418 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.124 4.826 -4.417 1.00 0.00 H new ATOM 288 N MET A 21 1.904 4.533 -3.281 1.00 0.00 N ATOM 289 CA MET A 21 0.679 4.134 -2.589 1.00 0.00 C ATOM 290 C MET A 21 0.768 2.689 -2.108 1.00 0.00 C ATOM 291 O MET A 21 1.261 1.816 -2.822 1.00 0.00 O ATOM 292 CB MET A 21 -0.529 4.302 -3.511 1.00 0.00 C ATOM 293 CG MET A 21 -0.762 5.736 -3.955 1.00 0.00 C ATOM 294 SD MET A 21 -2.158 5.898 -5.085 1.00 0.00 S ATOM 295 CE MET A 21 -1.623 4.849 -6.435 1.00 0.00 C ATOM 0 H MET A 21 1.861 4.446 -4.296 1.00 0.00 H new ATOM 0 HA MET A 21 0.558 4.779 -1.719 1.00 0.00 H new ATOM 0 HB2 MET A 21 -0.392 3.675 -4.392 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.420 3.940 -2.998 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.936 6.360 -3.078 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.138 6.112 -4.440 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.188 5.096 -7.334 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.560 5.007 -6.619 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.795 3.805 -6.175 1.00 0.00 H new ATOM 305 N CYS A 22 0.287 2.442 -0.891 1.00 0.00 N ATOM 306 CA CYS A 22 0.316 1.100 -0.319 1.00 0.00 C ATOM 307 C CYS A 22 -1.092 0.632 0.043 1.00 0.00 C ATOM 308 O CYS A 22 -1.370 0.288 1.192 1.00 0.00 O ATOM 309 CB CYS A 22 1.225 1.073 0.910 1.00 0.00 C ATOM 310 SG CYS A 22 2.929 1.617 0.568 1.00 0.00 S ATOM 0 H CYS A 22 -0.126 3.151 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 22 0.716 0.414 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.797 1.712 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.249 0.060 1.311 1.00 0.00 H new ATOM 315 N CYS A 23 -1.975 0.622 -0.953 1.00 0.00 N ATOM 316 CA CYS A 23 -3.353 0.199 -0.760 1.00 0.00 C ATOM 317 C CYS A 23 -3.530 -1.240 -1.218 1.00 0.00 C ATOM 318 O CYS A 23 -3.817 -1.500 -2.388 1.00 0.00 O ATOM 319 CB CYS A 23 -4.305 1.109 -1.538 1.00 0.00 C ATOM 320 SG CYS A 23 -5.999 1.152 -0.869 1.00 0.00 S ATOM 0 H CYS A 23 -1.755 0.905 -1.908 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.588 0.267 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.901 2.121 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.343 0.776 -2.575 1.00 0.00 H new ATOM 325 N LYS A 24 -3.342 -2.166 -0.289 1.00 0.00 N ATOM 326 CA LYS A 24 -3.465 -3.595 -0.577 1.00 0.00 C ATOM 327 C LYS A 24 -4.669 -3.870 -1.474 1.00 0.00 C ATOM 328 O LYS A 24 -5.790 -3.470 -1.163 1.00 0.00 O ATOM 329 CB LYS A 24 -3.605 -4.388 0.725 1.00 0.00 C ATOM 330 CG LYS A 24 -2.531 -4.078 1.757 1.00 0.00 C ATOM 331 CD LYS A 24 -1.137 -4.379 1.230 1.00 0.00 C ATOM 332 CE LYS A 24 -0.074 -4.081 2.276 1.00 0.00 C ATOM 333 NZ LYS A 24 -0.262 -4.898 3.506 1.00 0.00 N ATOM 0 H LYS A 24 -3.102 -1.955 0.679 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.562 -3.911 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.583 -4.182 1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.576 -5.453 0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.593 -3.028 2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.713 -4.664 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.076 -5.426 0.935 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.948 -3.784 0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.913 -4.277 1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.106 -3.023 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.597 -4.848 4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.071 -4.530 4.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.443 -5.887 3.241 1.00 0.00 H new ATOM 347 N THR A 25 -4.428 -4.557 -2.588 1.00 0.00 N ATOM 348 CA THR A 25 -5.492 -4.883 -3.533 1.00 0.00 C ATOM 349 C THR A 25 -5.057 -5.995 -4.484 1.00 0.00 C ATOM 350 O THR A 25 -5.884 -6.888 -4.770 1.00 0.00 O ATOM 351 CB THR A 25 -5.906 -3.651 -4.366 1.00 0.00 C ATOM 352 OG1 THR A 25 -6.336 -2.592 -3.502 1.00 0.00 O ATOM 353 CG2 THR A 25 -7.027 -4.001 -5.334 1.00 0.00 C ATOM 354 OXT THR A 25 -3.891 -5.965 -4.935 1.00 0.00 O ATOM 0 H THR A 25 -3.506 -4.898 -2.858 1.00 0.00 H new ATOM 0 HA THR A 25 -6.345 -5.218 -2.943 1.00 0.00 H new ATOM 0 HB THR A 25 -5.038 -3.325 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.515 -2.952 -2.608 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.301 -3.116 -5.909 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.690 -4.785 -6.012 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.894 -4.353 -4.775 1.00 0.00 H new TER 362 THR A 25