USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 150:sc= -1.05 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-3.8!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 142:sc= -0.374 (180deg=-3.42!) USER MOD Single : A 24 LYS NZ :NH3+ 165:sc= -0.0513 (180deg=-0.286) USER MOD Single : A 25 THR OG1 : rot -19:sc= -1.77! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.649 -4.641 -5.374 1.00 0.00 N ATOM 2 CA ASP A 1 -8.985 -3.554 -4.418 1.00 0.00 C ATOM 3 C ASP A 1 -10.364 -3.767 -3.807 1.00 0.00 C ATOM 4 O ASP A 1 -11.328 -4.058 -4.516 1.00 0.00 O ATOM 5 CB ASP A 1 -8.936 -2.218 -5.162 1.00 0.00 C ATOM 6 CG ASP A 1 -9.280 -1.043 -4.268 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.568 -0.833 -3.264 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.260 -0.333 -4.573 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.705 -4.471 -5.775 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.655 -5.554 -4.877 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.352 -4.659 -6.140 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.261 -3.556 -3.603 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.939 -2.074 -5.578 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.631 -2.247 -6.001 1.00 0.00 H new ATOM 15 N THR A 2 -10.451 -3.622 -2.487 1.00 0.00 N ATOM 16 CA THR A 2 -11.717 -3.799 -1.782 1.00 0.00 C ATOM 17 C THR A 2 -12.708 -2.691 -2.143 1.00 0.00 C ATOM 18 O THR A 2 -12.739 -2.227 -3.283 1.00 0.00 O ATOM 19 CB THR A 2 -11.509 -3.830 -0.254 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.880 -2.620 0.179 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.659 -5.023 0.154 1.00 0.00 C ATOM 0 H THR A 2 -9.662 -3.383 -1.886 1.00 0.00 H new ATOM 0 HA THR A 2 -12.128 -4.758 -2.098 1.00 0.00 H new ATOM 0 HB THR A 2 -12.486 -3.922 0.221 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.166 -2.412 1.093 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.527 -5.023 1.236 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.155 -5.944 -0.150 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.685 -4.958 -0.331 1.00 0.00 H new ATOM 29 N HIS A 3 -13.523 -2.271 -1.175 1.00 0.00 N ATOM 30 CA HIS A 3 -14.511 -1.224 -1.418 1.00 0.00 C ATOM 31 C HIS A 3 -14.097 0.097 -0.770 1.00 0.00 C ATOM 32 O HIS A 3 -14.136 1.148 -1.409 1.00 0.00 O ATOM 33 CB HIS A 3 -15.881 -1.656 -0.888 1.00 0.00 C ATOM 34 CG HIS A 3 -16.983 -0.700 -1.226 1.00 0.00 C ATOM 35 ND1 HIS A 3 -17.348 -0.399 -2.521 1.00 0.00 N ATOM 36 CD2 HIS A 3 -17.805 0.022 -0.428 1.00 0.00 C ATOM 37 CE1 HIS A 3 -18.344 0.469 -2.506 1.00 0.00 C ATOM 38 NE2 HIS A 3 -18.641 0.739 -1.249 1.00 0.00 N ATOM 0 H HIS A 3 -13.518 -2.637 -0.223 1.00 0.00 H new ATOM 0 HA HIS A 3 -14.572 -1.069 -2.495 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -16.125 -2.638 -1.294 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -15.825 -1.764 0.195 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -17.804 0.032 0.652 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -18.832 0.886 -3.374 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -19.373 1.377 -0.937 1.00 0.00 H new ATOM 47 N PHE A 4 -13.709 0.037 0.501 1.00 0.00 N ATOM 48 CA PHE A 4 -13.296 1.233 1.232 1.00 0.00 C ATOM 49 C PHE A 4 -12.191 0.907 2.240 1.00 0.00 C ATOM 50 O PHE A 4 -12.391 1.011 3.451 1.00 0.00 O ATOM 51 CB PHE A 4 -14.495 1.862 1.949 1.00 0.00 C ATOM 52 CG PHE A 4 -14.172 3.155 2.648 1.00 0.00 C ATOM 53 CD1 PHE A 4 -13.492 4.168 1.987 1.00 0.00 C ATOM 54 CD2 PHE A 4 -14.543 3.354 3.968 1.00 0.00 C ATOM 55 CE1 PHE A 4 -13.190 5.353 2.632 1.00 0.00 C ATOM 56 CE2 PHE A 4 -14.244 4.538 4.616 1.00 0.00 C ATOM 57 CZ PHE A 4 -13.567 5.538 3.947 1.00 0.00 C ATOM 0 H PHE A 4 -13.672 -0.825 1.046 1.00 0.00 H new ATOM 0 HA PHE A 4 -12.900 1.948 0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -15.289 2.040 1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.884 1.152 2.679 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.196 4.029 0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.072 2.575 4.497 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -12.659 6.134 2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.540 4.681 5.645 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.333 6.464 4.452 1.00 0.00 H new ATOM 67 N PRO A 5 -11.007 0.501 1.752 1.00 0.00 N ATOM 68 CA PRO A 5 -9.873 0.160 2.615 1.00 0.00 C ATOM 69 C PRO A 5 -9.163 1.399 3.158 1.00 0.00 C ATOM 70 O PRO A 5 -9.805 2.367 3.566 1.00 0.00 O ATOM 71 CB PRO A 5 -8.958 -0.621 1.673 1.00 0.00 C ATOM 72 CG PRO A 5 -9.218 -0.029 0.333 1.00 0.00 C ATOM 73 CD PRO A 5 -10.676 0.347 0.320 1.00 0.00 C ATOM 0 HA PRO A 5 -10.175 -0.396 3.502 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.911 -0.516 1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.187 -1.686 1.688 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.588 0.845 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.992 -0.743 -0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.847 1.271 -0.233 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.285 -0.424 -0.152 1.00 0.00 H new ATOM 81 N ILE A 6 -7.833 1.361 3.152 1.00 0.00 N ATOM 82 CA ILE A 6 -7.024 2.474 3.633 1.00 0.00 C ATOM 83 C ILE A 6 -5.995 2.878 2.586 1.00 0.00 C ATOM 84 O ILE A 6 -5.676 4.058 2.434 1.00 0.00 O ATOM 85 CB ILE A 6 -6.304 2.120 4.947 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.578 0.777 4.814 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.297 2.088 6.102 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.863 0.345 6.076 1.00 0.00 C ATOM 0 H ILE A 6 -7.291 0.565 2.816 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.699 3.309 3.821 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.560 2.889 5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.300 0.010 4.535 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.854 0.844 4.002 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.774 1.836 7.025 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.766 3.066 6.206 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.063 1.338 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.372 -0.613 5.906 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.116 1.092 6.345 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.585 0.245 6.887 1.00 0.00 H new ATOM 100 N CYS A 7 -5.493 1.884 1.860 1.00 0.00 N ATOM 101 CA CYS A 7 -4.511 2.104 0.805 1.00 0.00 C ATOM 102 C CYS A 7 -3.200 2.663 1.354 1.00 0.00 C ATOM 103 O CYS A 7 -2.742 3.724 0.929 1.00 0.00 O ATOM 104 CB CYS A 7 -5.071 3.045 -0.264 1.00 0.00 C ATOM 105 SG CYS A 7 -4.080 3.083 -1.791 1.00 0.00 S ATOM 0 H CYS A 7 -5.755 0.906 1.986 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.299 1.134 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.088 2.740 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.131 4.053 0.146 1.00 0.00 H new ATOM 110 N ILE A 8 -2.594 1.939 2.292 1.00 0.00 N ATOM 111 CA ILE A 8 -1.329 2.365 2.884 1.00 0.00 C ATOM 112 C ILE A 8 -0.279 2.627 1.807 1.00 0.00 C ATOM 113 O ILE A 8 -0.079 1.810 0.910 1.00 0.00 O ATOM 114 CB ILE A 8 -0.775 1.310 3.863 1.00 0.00 C ATOM 115 CG1 ILE A 8 -0.571 -0.030 3.151 1.00 0.00 C ATOM 116 CG2 ILE A 8 -1.710 1.146 5.046 1.00 0.00 C ATOM 117 CD1 ILE A 8 0.056 -1.096 4.026 1.00 0.00 C ATOM 0 H ILE A 8 -2.957 1.058 2.657 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.536 3.286 3.429 1.00 0.00 H new ATOM 0 HB ILE A 8 0.192 1.654 4.230 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.534 -0.390 2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.060 0.126 2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.306 0.398 5.728 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.807 2.098 5.568 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.690 0.824 4.693 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.169 -2.017 3.453 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.035 -0.758 4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.584 -1.282 4.888 1.00 0.00 H new ATOM 129 N PHE A 9 0.393 3.769 1.905 1.00 0.00 N ATOM 130 CA PHE A 9 1.425 4.125 0.939 1.00 0.00 C ATOM 131 C PHE A 9 2.659 3.256 1.154 1.00 0.00 C ATOM 132 O PHE A 9 3.551 3.603 1.928 1.00 0.00 O ATOM 133 CB PHE A 9 1.783 5.610 1.061 1.00 0.00 C ATOM 134 CG PHE A 9 2.688 6.111 -0.030 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.517 5.693 -1.341 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.704 7.009 0.256 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.346 6.156 -2.346 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.534 7.477 -0.746 1.00 0.00 C ATOM 139 CZ PHE A 9 4.354 7.051 -2.048 1.00 0.00 C ATOM 0 H PHE A 9 0.243 4.460 2.640 1.00 0.00 H new ATOM 0 HA PHE A 9 1.043 3.949 -0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.864 6.197 1.055 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.264 5.780 2.025 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.726 4.997 -1.580 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.849 7.347 1.272 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.205 5.818 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.323 8.176 -0.511 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.001 7.418 -2.831 1.00 0.00 H new ATOM 149 N CYS A 10 2.688 2.115 0.473 1.00 0.00 N ATOM 150 CA CYS A 10 3.794 1.169 0.588 1.00 0.00 C ATOM 151 C CYS A 10 5.033 1.646 -0.169 1.00 0.00 C ATOM 152 O CYS A 10 5.452 1.021 -1.143 1.00 0.00 O ATOM 153 CB CYS A 10 3.363 -0.204 0.067 1.00 0.00 C ATOM 154 SG CYS A 10 1.976 -0.954 0.978 1.00 0.00 S ATOM 0 H CYS A 10 1.952 1.821 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 10 4.058 1.096 1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.084 -0.109 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.217 -0.880 0.110 1.00 0.00 H new ATOM 159 N CYS A 11 5.614 2.756 0.278 1.00 0.00 N ATOM 160 CA CYS A 11 6.801 3.304 -0.372 1.00 0.00 C ATOM 161 C CYS A 11 8.065 2.992 0.413 1.00 0.00 C ATOM 162 O CYS A 11 8.647 3.866 1.055 1.00 0.00 O ATOM 163 CB CYS A 11 6.662 4.813 -0.572 1.00 0.00 C ATOM 164 SG CYS A 11 7.968 5.556 -1.609 1.00 0.00 S ATOM 0 H CYS A 11 5.285 3.291 1.082 1.00 0.00 H new ATOM 0 HA CYS A 11 6.886 2.826 -1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.693 5.020 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.668 5.299 0.404 1.00 0.00 H new ATOM 169 N GLY A 12 8.491 1.740 0.339 1.00 0.00 N ATOM 170 CA GLY A 12 9.695 1.325 1.030 1.00 0.00 C ATOM 171 C GLY A 12 10.929 1.975 0.437 1.00 0.00 C ATOM 172 O GLY A 12 11.273 1.724 -0.726 1.00 0.00 O ATOM 0 H GLY A 12 8.024 1.002 -0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.618 1.585 2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.792 0.241 0.975 1.00 0.00 H new ATOM 176 N CYS A 13 11.577 2.818 1.242 1.00 0.00 N ATOM 177 CA CYS A 13 12.776 3.551 0.831 1.00 0.00 C ATOM 178 C CYS A 13 13.991 2.675 0.668 1.00 0.00 C ATOM 179 O CYS A 13 14.508 2.458 -0.427 1.00 0.00 O ATOM 180 CB CYS A 13 13.156 4.599 1.895 1.00 0.00 C ATOM 181 SG CYS A 13 14.976 4.886 2.056 1.00 0.00 S ATOM 0 H CYS A 13 11.285 3.012 2.200 1.00 0.00 H new ATOM 0 HA CYS A 13 12.516 3.998 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.670 5.543 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 13 12.763 4.280 2.860 1.00 0.00 H new ATOM 186 N CYS A 14 14.494 2.297 1.817 1.00 0.00 N ATOM 187 CA CYS A 14 15.721 1.571 1.937 1.00 0.00 C ATOM 188 C CYS A 14 15.496 0.095 2.237 1.00 0.00 C ATOM 189 O CYS A 14 16.124 -0.765 1.619 1.00 0.00 O ATOM 190 CB CYS A 14 16.496 2.283 3.036 1.00 0.00 C ATOM 191 SG CYS A 14 15.608 3.763 3.697 1.00 0.00 S ATOM 0 H CYS A 14 14.046 2.493 2.712 1.00 0.00 H new ATOM 0 HA CYS A 14 16.277 1.564 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 14 16.685 1.585 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 14 17.467 2.591 2.648 1.00 0.00 H new ATOM 196 N HIS A 15 14.585 -0.202 3.161 1.00 0.00 N ATOM 197 CA HIS A 15 14.280 -1.588 3.488 1.00 0.00 C ATOM 198 C HIS A 15 13.820 -2.292 2.218 1.00 0.00 C ATOM 199 O HIS A 15 14.630 -2.857 1.483 1.00 0.00 O ATOM 200 CB HIS A 15 13.195 -1.658 4.567 1.00 0.00 C ATOM 201 CG HIS A 15 12.883 -3.051 5.021 1.00 0.00 C ATOM 202 ND1 HIS A 15 12.430 -4.039 4.170 1.00 0.00 N ATOM 203 CD2 HIS A 15 12.960 -3.619 6.247 1.00 0.00 C ATOM 204 CE1 HIS A 15 12.241 -5.153 4.854 1.00 0.00 C ATOM 205 NE2 HIS A 15 12.556 -4.925 6.116 1.00 0.00 N ATOM 0 H HIS A 15 14.053 0.490 3.689 1.00 0.00 H new ATOM 0 HA HIS A 15 15.169 -2.081 3.881 1.00 0.00 H new ATOM 0 HB2 HIS A 15 13.512 -1.068 5.427 1.00 0.00 H new ATOM 0 HB3 HIS A 15 12.284 -1.198 4.184 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.280 -3.135 7.158 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.889 -6.091 4.450 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.507 -5.609 6.872 1.00 0.00 H new ATOM 214 N ARG A 16 12.527 -2.206 1.935 1.00 0.00 N ATOM 215 CA ARG A 16 11.984 -2.782 0.716 1.00 0.00 C ATOM 216 C ARG A 16 12.004 -1.723 -0.382 1.00 0.00 C ATOM 217 O ARG A 16 11.324 -0.709 -0.278 1.00 0.00 O ATOM 218 CB ARG A 16 10.557 -3.315 0.928 1.00 0.00 C ATOM 219 CG ARG A 16 9.543 -2.263 1.365 1.00 0.00 C ATOM 220 CD ARG A 16 9.716 -1.865 2.825 1.00 0.00 C ATOM 221 NE ARG A 16 8.633 -2.367 3.671 1.00 0.00 N ATOM 222 CZ ARG A 16 8.436 -3.654 3.948 1.00 0.00 C ATOM 223 NH1 ARG A 16 9.275 -4.576 3.499 1.00 0.00 N ATOM 224 NH2 ARG A 16 7.404 -4.017 4.698 1.00 0.00 N ATOM 0 H ARG A 16 11.839 -1.745 2.531 1.00 0.00 H new ATOM 0 HA ARG A 16 12.602 -3.631 0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.212 -3.769 -0.001 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.586 -4.105 1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.645 -1.379 0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.535 -2.648 1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.668 -2.248 3.193 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.759 -0.778 2.900 1.00 0.00 H new ATOM 0 HE ARG A 16 7.988 -1.688 4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.080 -4.302 2.936 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.116 -5.560 3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.764 -3.311 5.061 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.251 -5.002 4.912 1.00 0.00 H new ATOM 238 N SER A 17 12.797 -1.949 -1.422 1.00 0.00 N ATOM 239 CA SER A 17 12.908 -0.995 -2.523 1.00 0.00 C ATOM 240 C SER A 17 11.676 -1.049 -3.414 1.00 0.00 C ATOM 241 O SER A 17 11.761 -1.401 -4.591 1.00 0.00 O ATOM 242 CB SER A 17 14.166 -1.274 -3.348 1.00 0.00 C ATOM 243 OG SER A 17 15.335 -1.137 -2.558 1.00 0.00 O ATOM 0 H SER A 17 13.373 -2.784 -1.528 1.00 0.00 H new ATOM 0 HA SER A 17 12.981 0.005 -2.096 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.118 -2.282 -3.760 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.211 -0.586 -4.192 1.00 0.00 H new ATOM 0 HG SER A 17 16.125 -1.322 -3.108 1.00 0.00 H new ATOM 249 N LYS A 18 10.527 -0.705 -2.846 1.00 0.00 N ATOM 250 CA LYS A 18 9.277 -0.724 -3.599 1.00 0.00 C ATOM 251 C LYS A 18 8.312 0.348 -3.110 1.00 0.00 C ATOM 252 O LYS A 18 8.022 0.436 -1.920 1.00 0.00 O ATOM 253 CB LYS A 18 8.622 -2.105 -3.505 1.00 0.00 C ATOM 254 CG LYS A 18 8.344 -2.556 -2.081 1.00 0.00 C ATOM 255 CD LYS A 18 7.734 -3.949 -2.046 1.00 0.00 C ATOM 256 CE LYS A 18 7.482 -4.412 -0.620 1.00 0.00 C ATOM 257 NZ LYS A 18 6.897 -5.781 -0.574 1.00 0.00 N ATOM 0 H LYS A 18 10.433 -0.411 -1.874 1.00 0.00 H new ATOM 0 HA LYS A 18 9.515 -0.510 -4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.685 -2.091 -4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.269 -2.837 -3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.272 -2.549 -1.509 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.668 -1.849 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.796 -3.950 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.401 -4.652 -2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.419 -4.399 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.808 -3.713 -0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.741 -6.059 0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.990 -5.788 -1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.551 -6.453 -1.023 1.00 0.00 H new ATOM 271 N CYS A 19 7.801 1.150 -4.037 1.00 0.00 N ATOM 272 CA CYS A 19 6.854 2.200 -3.690 1.00 0.00 C ATOM 273 C CYS A 19 5.580 2.081 -4.517 1.00 0.00 C ATOM 274 O CYS A 19 5.629 1.960 -5.742 1.00 0.00 O ATOM 275 CB CYS A 19 7.484 3.583 -3.872 1.00 0.00 C ATOM 276 SG CYS A 19 8.756 3.981 -2.629 1.00 0.00 S ATOM 0 H CYS A 19 8.026 1.093 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 19 6.590 2.078 -2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.929 3.641 -4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.699 4.338 -3.830 1.00 0.00 H new ATOM 281 N GLY A 20 4.441 2.109 -3.833 1.00 0.00 N ATOM 282 CA GLY A 20 3.165 1.999 -4.511 1.00 0.00 C ATOM 283 C GLY A 20 1.997 1.972 -3.546 1.00 0.00 C ATOM 284 O GLY A 20 2.108 1.447 -2.436 1.00 0.00 O ATOM 0 H GLY A 20 4.380 2.206 -2.819 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.047 2.839 -5.196 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.155 1.092 -5.115 1.00 0.00 H new ATOM 288 N MET A 21 0.877 2.548 -3.967 1.00 0.00 N ATOM 289 CA MET A 21 -0.318 2.594 -3.135 1.00 0.00 C ATOM 290 C MET A 21 -0.911 1.199 -2.952 1.00 0.00 C ATOM 291 O MET A 21 -1.299 0.547 -3.922 1.00 0.00 O ATOM 292 CB MET A 21 -1.360 3.524 -3.761 1.00 0.00 C ATOM 293 CG MET A 21 -0.857 4.942 -3.980 1.00 0.00 C ATOM 294 SD MET A 21 -2.089 6.005 -4.758 1.00 0.00 S ATOM 295 CE MET A 21 -3.399 5.963 -3.537 1.00 0.00 C ATOM 0 H MET A 21 0.772 2.990 -4.880 1.00 0.00 H new ATOM 0 HA MET A 21 -0.034 2.979 -2.155 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.678 3.108 -4.717 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.240 3.555 -3.119 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.565 5.372 -3.022 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.038 4.914 -4.602 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.861 6.948 -3.465 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.150 5.231 -3.834 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.985 5.684 -2.568 1.00 0.00 H new ATOM 305 N CYS A 22 -0.985 0.755 -1.702 1.00 0.00 N ATOM 306 CA CYS A 22 -1.540 -0.557 -1.382 1.00 0.00 C ATOM 307 C CYS A 22 -3.044 -0.470 -1.133 1.00 0.00 C ATOM 308 O CYS A 22 -3.537 -0.896 -0.089 1.00 0.00 O ATOM 309 CB CYS A 22 -0.839 -1.152 -0.158 1.00 0.00 C ATOM 310 SG CYS A 22 0.837 -1.789 -0.483 1.00 0.00 S ATOM 0 H CYS A 22 -0.667 1.286 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.371 -1.210 -2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.780 -0.389 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.452 -1.962 0.238 1.00 0.00 H new ATOM 315 N CYS A 23 -3.766 0.096 -2.095 1.00 0.00 N ATOM 316 CA CYS A 23 -5.212 0.250 -1.979 1.00 0.00 C ATOM 317 C CYS A 23 -5.919 -1.089 -1.793 1.00 0.00 C ATOM 318 O CYS A 23 -6.852 -1.199 -0.999 1.00 0.00 O ATOM 319 CB CYS A 23 -5.773 0.968 -3.208 1.00 0.00 C ATOM 320 SG CYS A 23 -5.440 2.763 -3.266 1.00 0.00 S ATOM 0 H CYS A 23 -3.373 0.456 -2.965 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.400 0.851 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.356 0.506 -4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.851 0.812 -3.242 1.00 0.00 H new ATOM 325 N LYS A 24 -5.489 -2.103 -2.537 1.00 0.00 N ATOM 326 CA LYS A 24 -6.109 -3.421 -2.451 1.00 0.00 C ATOM 327 C LYS A 24 -6.041 -3.983 -1.031 1.00 0.00 C ATOM 328 O LYS A 24 -7.039 -4.477 -0.505 1.00 0.00 O ATOM 329 CB LYS A 24 -5.450 -4.390 -3.435 1.00 0.00 C ATOM 330 CG LYS A 24 -3.971 -4.631 -3.167 1.00 0.00 C ATOM 331 CD LYS A 24 -3.364 -5.589 -4.183 1.00 0.00 C ATOM 332 CE LYS A 24 -3.357 -4.994 -5.583 1.00 0.00 C ATOM 333 NZ LYS A 24 -2.533 -3.755 -5.655 1.00 0.00 N ATOM 0 H LYS A 24 -4.719 -2.039 -3.202 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.160 -3.307 -2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.976 -5.344 -3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.567 -4.001 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.436 -3.682 -3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.844 -5.037 -2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.344 -5.835 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.929 -6.521 -4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.970 -5.729 -6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.379 -4.769 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.342 -3.522 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.048 -2.969 -5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.633 -3.907 -5.157 1.00 0.00 H new ATOM 347 N THR A 25 -4.866 -3.908 -0.415 1.00 0.00 N ATOM 348 CA THR A 25 -4.684 -4.414 0.942 1.00 0.00 C ATOM 349 C THR A 25 -5.468 -3.580 1.950 1.00 0.00 C ATOM 350 O THR A 25 -5.560 -4.004 3.122 1.00 0.00 O ATOM 351 CB THR A 25 -3.199 -4.424 1.346 1.00 0.00 C ATOM 352 OG1 THR A 25 -2.678 -3.091 1.326 1.00 0.00 O ATOM 353 CG2 THR A 25 -2.388 -5.304 0.408 1.00 0.00 C ATOM 354 OXT THR A 25 -5.981 -2.510 1.561 1.00 0.00 O ATOM 0 H THR A 25 -4.028 -3.503 -0.832 1.00 0.00 H new ATOM 0 HA THR A 25 -5.060 -5.437 0.949 1.00 0.00 H new ATOM 0 HB THR A 25 -3.123 -4.829 2.355 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.257 -2.522 0.777 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.342 -5.295 0.714 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.768 -6.325 0.447 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.471 -4.924 -0.610 1.00 0.00 H new TER 362 THR A 25