USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 CYS N :NH3+ -140:sc= 1.16 (180deg=0.214) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -90:sc= 0.0978! USER MOD Single : A 19 SER OG : rot -106:sc= 0.175 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.388 -0.054 -9.724 1.00 0.00 N ATOM 2 CA CYS A 1 1.579 -0.131 -8.290 1.00 0.00 C ATOM 3 C CYS A 1 2.114 1.195 -7.770 1.00 0.00 C ATOM 4 O CYS A 1 2.354 2.094 -8.573 1.00 0.00 O ATOM 5 CB CYS A 1 2.544 -1.269 -7.967 1.00 0.00 C ATOM 6 SG CYS A 1 3.818 -1.531 -9.225 1.00 0.00 S ATOM 0 H1 CYS A 1 0.507 -0.542 -9.984 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.329 0.943 -10.013 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.190 -0.507 -10.206 1.00 0.00 H new ATOM 0 HA CYS A 1 0.625 -0.332 -7.801 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.027 -1.062 -7.012 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.975 -2.190 -7.843 1.00 0.00 H new ATOM 13 N LYS A 2 2.289 1.292 -6.460 1.00 0.00 N ATOM 14 CA LYS A 2 2.795 2.514 -5.861 1.00 0.00 C ATOM 15 C LYS A 2 4.091 2.210 -5.107 1.00 0.00 C ATOM 16 O LYS A 2 4.359 1.058 -4.768 1.00 0.00 O ATOM 17 CB LYS A 2 1.719 3.173 -4.995 1.00 0.00 C ATOM 18 CG LYS A 2 1.442 4.605 -5.457 1.00 0.00 C ATOM 19 CD LYS A 2 0.672 4.615 -6.779 1.00 0.00 C ATOM 20 CE LYS A 2 1.402 5.449 -7.832 1.00 0.00 C ATOM 21 NZ LYS A 2 0.818 5.219 -9.173 1.00 0.00 N ATOM 0 H LYS A 2 2.089 0.543 -5.797 1.00 0.00 H new ATOM 0 HA LYS A 2 3.039 3.243 -6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.801 2.588 -5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.039 3.179 -3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.869 5.133 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.384 5.141 -5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.549 3.594 -7.140 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.328 5.019 -6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.336 6.507 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.460 5.189 -7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.326 5.793 -9.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.904 4.213 -9.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.186 5.489 -9.165 1.00 0.00 H new ATOM 35 N GLY A 3 4.859 3.262 -4.865 1.00 0.00 N ATOM 36 CA GLY A 3 6.120 3.121 -4.157 1.00 0.00 C ATOM 37 C GLY A 3 5.888 2.942 -2.655 1.00 0.00 C ATOM 38 O GLY A 3 5.129 3.694 -2.047 1.00 0.00 O ATOM 0 H GLY A 3 4.632 4.216 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.667 2.264 -4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.739 4.001 -4.331 1.00 0.00 H new ATOM 42 N LYS A 4 6.557 1.941 -2.101 1.00 0.00 N ATOM 43 CA LYS A 4 6.434 1.653 -0.682 1.00 0.00 C ATOM 44 C LYS A 4 6.394 2.968 0.099 1.00 0.00 C ATOM 45 O LYS A 4 7.367 3.723 0.100 1.00 0.00 O ATOM 46 CB LYS A 4 7.543 0.702 -0.230 1.00 0.00 C ATOM 47 CG LYS A 4 8.876 1.063 -0.888 1.00 0.00 C ATOM 48 CD LYS A 4 10.050 0.445 -0.123 1.00 0.00 C ATOM 49 CE LYS A 4 10.210 1.093 1.253 1.00 0.00 C ATOM 50 NZ LYS A 4 10.466 0.063 2.284 1.00 0.00 N ATOM 0 H LYS A 4 7.186 1.319 -2.609 1.00 0.00 H new ATOM 0 HA LYS A 4 5.498 1.133 -0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.645 0.746 0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.274 -0.323 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.884 0.711 -1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.988 2.147 -0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.889 -0.627 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.968 0.570 -0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.033 1.807 1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.309 1.652 1.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.572 0.520 3.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.668 -0.603 2.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.338 -0.453 2.050 1.00 0.00 H new ATOM 64 N GLY A 5 5.262 3.203 0.744 1.00 0.00 N ATOM 65 CA GLY A 5 5.083 4.415 1.527 1.00 0.00 C ATOM 66 C GLY A 5 4.064 5.347 0.870 1.00 0.00 C ATOM 67 O GLY A 5 3.931 6.504 1.265 1.00 0.00 O ATOM 0 H GLY A 5 4.458 2.575 0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.750 4.157 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.038 4.930 1.630 1.00 0.00 H new ATOM 71 N ALA A 6 3.370 4.808 -0.122 1.00 0.00 N ATOM 72 CA ALA A 6 2.367 5.578 -0.838 1.00 0.00 C ATOM 73 C ALA A 6 0.978 5.220 -0.303 1.00 0.00 C ATOM 74 O ALA A 6 0.615 4.046 -0.248 1.00 0.00 O ATOM 75 CB ALA A 6 2.498 5.317 -2.340 1.00 0.00 C ATOM 0 H ALA A 6 3.483 3.848 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 6 2.517 6.646 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.745 5.895 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.491 5.614 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.351 4.256 -2.539 1.00 0.00 H new ATOM 81 N LYS A 7 0.241 6.253 0.078 1.00 0.00 N ATOM 82 CA LYS A 7 -1.099 6.062 0.607 1.00 0.00 C ATOM 83 C LYS A 7 -1.849 5.057 -0.269 1.00 0.00 C ATOM 84 O LYS A 7 -1.983 5.257 -1.475 1.00 0.00 O ATOM 85 CB LYS A 7 -1.814 7.407 0.751 1.00 0.00 C ATOM 86 CG LYS A 7 -2.893 7.341 1.834 1.00 0.00 C ATOM 87 CD LYS A 7 -3.779 8.588 1.804 1.00 0.00 C ATOM 88 CE LYS A 7 -5.000 8.371 0.910 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.144 9.177 1.391 1.00 0.00 N ATOM 0 H LYS A 7 0.546 7.225 0.031 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.057 5.641 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.090 8.183 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.266 7.687 -0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.506 6.452 1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.424 7.247 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.103 8.833 2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.203 9.439 1.439 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.760 8.646 -0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.269 7.315 0.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.965 9.018 0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.383 8.895 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.889 10.185 1.376 1.00 0.00 H new ATOM 103 N CYS A 8 -2.319 3.997 0.372 1.00 0.00 N ATOM 104 CA CYS A 8 -3.053 2.960 -0.333 1.00 0.00 C ATOM 105 C CYS A 8 -4.509 2.997 0.137 1.00 0.00 C ATOM 106 O CYS A 8 -4.948 3.979 0.734 1.00 0.00 O ATOM 107 CB CYS A 8 -2.422 1.582 -0.129 1.00 0.00 C ATOM 108 SG CYS A 8 -3.062 0.650 1.310 1.00 0.00 S ATOM 0 H CYS A 8 -2.206 3.834 1.372 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.014 3.149 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.582 0.988 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.345 1.704 -0.015 1.00 0.00 H new ATOM 113 N SER A 9 -5.217 1.914 -0.148 1.00 0.00 N ATOM 114 CA SER A 9 -6.614 1.810 0.239 1.00 0.00 C ATOM 115 C SER A 9 -6.796 0.666 1.239 1.00 0.00 C ATOM 116 O SER A 9 -5.819 0.072 1.692 1.00 0.00 O ATOM 117 CB SER A 9 -7.509 1.595 -0.983 1.00 0.00 C ATOM 118 OG SER A 9 -7.960 2.827 -1.538 1.00 0.00 O ATOM 0 H SER A 9 -4.850 1.101 -0.642 1.00 0.00 H new ATOM 0 HA SER A 9 -6.909 2.747 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.960 1.036 -1.740 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.369 0.988 -0.700 1.00 0.00 H new ATOM 0 HG SER A 9 -8.527 2.647 -2.317 1.00 0.00 H new ATOM 124 N ARG A 10 -8.053 0.392 1.552 1.00 0.00 N ATOM 125 CA ARG A 10 -8.376 -0.670 2.491 1.00 0.00 C ATOM 126 C ARG A 10 -7.437 -1.860 2.288 1.00 0.00 C ATOM 127 O ARG A 10 -6.762 -2.289 3.223 1.00 0.00 O ATOM 128 CB ARG A 10 -9.824 -1.135 2.318 1.00 0.00 C ATOM 129 CG ARG A 10 -10.290 -1.936 3.536 1.00 0.00 C ATOM 130 CD ARG A 10 -11.458 -2.856 3.172 1.00 0.00 C ATOM 131 NE ARG A 10 -12.516 -2.763 4.203 1.00 0.00 N ATOM 132 CZ ARG A 10 -13.601 -3.548 4.239 1.00 0.00 C ATOM 133 NH1 ARG A 10 -13.778 -4.489 3.301 1.00 0.00 N ATOM 134 NH2 ARG A 10 -14.509 -3.392 5.211 1.00 0.00 N ATOM 0 H ARG A 10 -8.861 0.886 1.173 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.252 -0.273 3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.473 -0.271 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.909 -1.748 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.462 -2.529 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.593 -1.254 4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.862 -2.577 2.199 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.109 -3.885 3.089 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.412 -2.057 4.932 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.087 -4.607 2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.604 -5.087 3.328 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.375 -2.675 5.924 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.335 -3.990 5.238 1.00 0.00 H new ATOM 148 N LEU A 11 -7.424 -2.361 1.061 1.00 0.00 N ATOM 149 CA LEU A 11 -6.578 -3.494 0.724 1.00 0.00 C ATOM 150 C LEU A 11 -6.868 -3.931 -0.713 1.00 0.00 C ATOM 151 O LEU A 11 -7.880 -4.578 -0.976 1.00 0.00 O ATOM 152 CB LEU A 11 -6.747 -4.613 1.753 1.00 0.00 C ATOM 153 CG LEU A 11 -5.462 -5.115 2.416 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.829 -4.023 3.281 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.719 -6.397 3.208 1.00 0.00 C ATOM 0 H LEU A 11 -7.986 -2.003 0.288 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.526 -3.210 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.422 -4.263 2.534 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.234 -5.457 1.265 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.746 -5.360 1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.918 -4.406 3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.588 -3.161 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.530 -3.724 4.060 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.790 -6.732 3.669 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.460 -6.203 3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.091 -7.171 2.537 1.00 0.00 H new ATOM 167 N MET A 12 -5.961 -3.560 -1.605 1.00 0.00 N ATOM 168 CA MET A 12 -6.107 -3.906 -3.009 1.00 0.00 C ATOM 169 C MET A 12 -4.746 -4.192 -3.646 1.00 0.00 C ATOM 170 O MET A 12 -4.618 -4.196 -4.870 1.00 0.00 O ATOM 171 CB MET A 12 -6.787 -2.753 -3.751 1.00 0.00 C ATOM 172 CG MET A 12 -8.027 -2.271 -2.997 1.00 0.00 C ATOM 173 SD MET A 12 -9.012 -1.221 -4.051 1.00 0.00 S ATOM 174 CE MET A 12 -10.393 -0.898 -2.965 1.00 0.00 C ATOM 0 H MET A 12 -5.123 -3.023 -1.383 1.00 0.00 H new ATOM 0 HA MET A 12 -6.718 -4.806 -3.081 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.085 -1.928 -3.869 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.069 -3.077 -4.753 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.617 -3.126 -2.667 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.729 -1.725 -2.102 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.110 -0.251 -3.471 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.876 -1.839 -2.701 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.037 -0.407 -2.060 1.00 0.00 H new ATOM 184 N TYR A 13 -3.764 -4.423 -2.789 1.00 0.00 N ATOM 185 CA TYR A 13 -2.416 -4.710 -3.254 1.00 0.00 C ATOM 186 C TYR A 13 -2.079 -3.888 -4.499 1.00 0.00 C ATOM 187 O TYR A 13 -2.214 -4.371 -5.622 1.00 0.00 O ATOM 188 CB TYR A 13 -2.404 -6.195 -3.619 1.00 0.00 C ATOM 189 CG TYR A 13 -2.689 -7.129 -2.441 1.00 0.00 C ATOM 190 CD1 TYR A 13 -3.988 -7.486 -2.142 1.00 0.00 C ATOM 191 CD2 TYR A 13 -1.648 -7.614 -1.677 1.00 0.00 C ATOM 192 CE1 TYR A 13 -4.257 -8.365 -1.032 1.00 0.00 C ATOM 193 CE2 TYR A 13 -1.915 -8.492 -0.567 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.207 -8.824 -0.300 1.00 0.00 C ATOM 195 OH TYR A 13 -3.461 -9.654 0.747 1.00 0.00 O ATOM 0 H TYR A 13 -3.873 -4.418 -1.775 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.684 -4.462 -2.486 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.146 -6.373 -4.398 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.431 -6.447 -4.042 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.803 -7.107 -2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.631 -7.335 -1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.269 -8.652 -0.787 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.109 -8.878 0.039 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.617 -9.904 1.179 1.00 0.00 H new ATOM 205 N ASP A 14 -1.648 -2.658 -4.258 1.00 0.00 N ATOM 206 CA ASP A 14 -1.290 -1.764 -5.346 1.00 0.00 C ATOM 207 C ASP A 14 0.122 -1.225 -5.114 1.00 0.00 C ATOM 208 O ASP A 14 0.472 -0.156 -5.611 1.00 0.00 O ATOM 209 CB ASP A 14 -2.246 -0.571 -5.415 1.00 0.00 C ATOM 210 CG ASP A 14 -1.820 0.646 -4.592 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.704 0.486 -3.359 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.621 1.711 -5.217 1.00 0.00 O ATOM 0 H ASP A 14 -1.539 -2.260 -3.325 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.347 -2.327 -6.278 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.351 -0.268 -6.457 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.231 -0.893 -5.076 1.00 0.00 H new ATOM 217 N CYS A 15 0.897 -1.990 -4.360 1.00 0.00 N ATOM 218 CA CYS A 15 2.264 -1.603 -4.057 1.00 0.00 C ATOM 219 C CYS A 15 3.196 -2.318 -5.038 1.00 0.00 C ATOM 220 O CYS A 15 2.883 -3.409 -5.514 1.00 0.00 O ATOM 221 CB CYS A 15 2.629 -1.907 -2.601 1.00 0.00 C ATOM 222 SG CYS A 15 1.323 -1.506 -1.384 1.00 0.00 S ATOM 0 H CYS A 15 0.604 -2.877 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 15 2.372 -0.525 -4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.873 -2.966 -2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.530 -1.350 -2.343 1.00 0.00 H new ATOM 227 N CYS A 16 4.320 -1.674 -5.313 1.00 0.00 N ATOM 228 CA CYS A 16 5.298 -2.234 -6.230 1.00 0.00 C ATOM 229 C CYS A 16 6.219 -3.167 -5.439 1.00 0.00 C ATOM 230 O CYS A 16 6.877 -4.030 -6.017 1.00 0.00 O ATOM 231 CB CYS A 16 6.083 -1.140 -6.958 1.00 0.00 C ATOM 232 SG CYS A 16 5.358 -0.607 -8.551 1.00 0.00 S ATOM 0 H CYS A 16 4.576 -0.769 -4.917 1.00 0.00 H new ATOM 0 HA CYS A 16 4.787 -2.802 -7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.163 -0.273 -6.303 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.097 -1.498 -7.138 1.00 0.00 H new ATOM 237 N THR A 17 6.235 -2.960 -4.131 1.00 0.00 N ATOM 238 CA THR A 17 7.063 -3.771 -3.256 1.00 0.00 C ATOM 239 C THR A 17 6.283 -4.991 -2.761 1.00 0.00 C ATOM 240 O THR A 17 6.596 -6.123 -3.126 1.00 0.00 O ATOM 241 CB THR A 17 7.574 -2.877 -2.124 1.00 0.00 C ATOM 242 OG1 THR A 17 6.401 -2.554 -1.381 1.00 0.00 O ATOM 243 CG2 THR A 17 8.079 -1.524 -2.630 1.00 0.00 C ATOM 0 H THR A 17 5.688 -2.242 -3.656 1.00 0.00 H new ATOM 0 HA THR A 17 7.926 -4.171 -3.789 1.00 0.00 H new ATOM 0 HB THR A 17 8.376 -3.388 -1.591 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.002 -1.733 -1.739 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.430 -0.928 -1.787 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.899 -1.681 -3.330 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.268 -0.998 -3.133 1.00 0.00 H new ATOM 251 N GLY A 18 5.280 -4.718 -1.939 1.00 0.00 N ATOM 252 CA GLY A 18 4.451 -5.778 -1.391 1.00 0.00 C ATOM 253 C GLY A 18 3.005 -5.310 -1.217 1.00 0.00 C ATOM 254 O GLY A 18 2.307 -5.062 -2.199 1.00 0.00 O ATOM 0 H GLY A 18 5.023 -3.778 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.479 -6.645 -2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.852 -6.097 -0.429 1.00 0.00 H new ATOM 258 N SER A 19 2.599 -5.204 0.038 1.00 0.00 N ATOM 259 CA SER A 19 1.248 -4.770 0.353 1.00 0.00 C ATOM 260 C SER A 19 1.285 -3.412 1.057 1.00 0.00 C ATOM 261 O SER A 19 2.273 -2.686 0.960 1.00 0.00 O ATOM 262 CB SER A 19 0.527 -5.800 1.227 1.00 0.00 C ATOM 263 OG SER A 19 0.926 -7.133 0.919 1.00 0.00 O ATOM 0 H SER A 19 3.181 -5.411 0.850 1.00 0.00 H new ATOM 0 HA SER A 19 0.694 -4.674 -0.581 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.734 -5.593 2.277 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.550 -5.703 1.089 1.00 0.00 H new ATOM 0 HG SER A 19 0.211 -7.582 0.421 1.00 0.00 H new ATOM 269 N CYS A 20 0.196 -3.110 1.749 1.00 0.00 N ATOM 270 CA CYS A 20 0.092 -1.851 2.468 1.00 0.00 C ATOM 271 C CYS A 20 0.766 -2.020 3.831 1.00 0.00 C ATOM 272 O CYS A 20 0.872 -3.135 4.342 1.00 0.00 O ATOM 273 CB CYS A 20 -1.361 -1.395 2.602 1.00 0.00 C ATOM 274 SG CYS A 20 -1.595 0.419 2.655 1.00 0.00 S ATOM 0 H CYS A 20 -0.622 -3.715 1.827 1.00 0.00 H new ATOM 0 HA CYS A 20 0.599 -1.066 1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.932 -1.796 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.781 -1.828 3.510 1.00 0.00 H new ATOM 279 N ARG A 21 1.202 -0.897 4.383 1.00 0.00 N ATOM 280 CA ARG A 21 1.861 -0.907 5.678 1.00 0.00 C ATOM 281 C ARG A 21 1.455 0.325 6.490 1.00 0.00 C ATOM 282 O ARG A 21 2.141 1.345 6.461 1.00 0.00 O ATOM 283 CB ARG A 21 3.384 -0.927 5.521 1.00 0.00 C ATOM 284 CG ARG A 21 3.847 -2.215 4.838 1.00 0.00 C ATOM 285 CD ARG A 21 5.342 -2.449 5.065 1.00 0.00 C ATOM 286 NE ARG A 21 5.543 -3.382 6.196 1.00 0.00 N ATOM 287 CZ ARG A 21 6.727 -3.608 6.782 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.822 -2.968 6.349 1.00 0.00 N ATOM 289 NH2 ARG A 21 6.815 -4.471 7.802 1.00 0.00 N ATOM 0 H ARG A 21 1.112 0.025 3.957 1.00 0.00 H new ATOM 0 HA ARG A 21 1.549 -1.811 6.202 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.704 -0.065 4.936 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.855 -0.840 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.280 -3.061 5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.642 -2.158 3.769 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.796 -2.857 4.162 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.839 -1.501 5.272 1.00 0.00 H new ATOM 0 HE ARG A 21 4.730 -3.884 6.552 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.754 -2.309 5.573 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.723 -3.140 6.795 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.981 -4.956 8.133 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.716 -4.643 8.248 1.00 0.00 H new ATOM 303 N SER A 22 0.342 0.189 7.195 1.00 0.00 N ATOM 304 CA SER A 22 -0.163 1.278 8.013 1.00 0.00 C ATOM 305 C SER A 22 -0.778 2.360 7.122 1.00 0.00 C ATOM 306 O SER A 22 -0.792 3.534 7.488 1.00 0.00 O ATOM 307 CB SER A 22 0.945 1.872 8.884 1.00 0.00 C ATOM 308 OG SER A 22 0.578 1.913 10.261 1.00 0.00 O ATOM 0 H SER A 22 -0.224 -0.659 7.217 1.00 0.00 H new ATOM 0 HA SER A 22 -0.933 0.881 8.674 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.853 1.281 8.768 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.175 2.880 8.540 1.00 0.00 H new ATOM 0 HG SER A 22 1.312 2.297 10.784 1.00 0.00 H new ATOM 314 N GLY A 23 -1.269 1.926 5.971 1.00 0.00 N ATOM 315 CA GLY A 23 -1.883 2.843 5.026 1.00 0.00 C ATOM 316 C GLY A 23 -0.877 3.286 3.961 1.00 0.00 C ATOM 317 O GLY A 23 -1.237 3.987 3.017 1.00 0.00 O ATOM 0 H GLY A 23 -1.254 0.951 5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.736 2.361 4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.265 3.715 5.556 1.00 0.00 H new ATOM 321 N LYS A 24 0.363 2.859 4.149 1.00 0.00 N ATOM 322 CA LYS A 24 1.422 3.203 3.217 1.00 0.00 C ATOM 323 C LYS A 24 2.022 1.920 2.637 1.00 0.00 C ATOM 324 O LYS A 24 2.429 1.030 3.381 1.00 0.00 O ATOM 325 CB LYS A 24 2.452 4.115 3.887 1.00 0.00 C ATOM 326 CG LYS A 24 1.825 4.884 5.053 1.00 0.00 C ATOM 327 CD LYS A 24 2.476 6.259 5.215 1.00 0.00 C ATOM 328 CE LYS A 24 1.443 7.310 5.624 1.00 0.00 C ATOM 329 NZ LYS A 24 2.003 8.673 5.475 1.00 0.00 N ATOM 0 H LYS A 24 0.658 2.278 4.934 1.00 0.00 H new ATOM 0 HA LYS A 24 1.021 3.775 2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.291 3.519 4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.852 4.818 3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.755 5.002 4.882 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.940 4.312 5.974 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.263 6.206 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.949 6.554 4.278 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.549 7.208 5.009 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.139 7.146 6.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.289 9.374 5.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.843 8.771 6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.271 8.832 4.483 1.00 0.00 H new ATOM 343 N CYS A 25 2.056 1.867 1.313 1.00 0.00 N ATOM 344 CA CYS A 25 2.599 0.708 0.625 1.00 0.00 C ATOM 345 C CYS A 25 3.889 0.290 1.333 1.00 0.00 C ATOM 346 O CYS A 25 4.623 1.104 1.890 1.00 0.00 O ATOM 347 CB CYS A 25 2.829 0.989 -0.862 1.00 0.00 C ATOM 348 SG CYS A 25 1.400 0.618 -1.942 1.00 0.00 S ATOM 0 H CYS A 25 1.717 2.608 0.699 1.00 0.00 H new ATOM 0 HA CYS A 25 1.881 -0.112 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.094 2.039 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.684 0.403 -1.200 1.00 0.00 H new ATOM 353 N GLY A 26 4.154 -1.018 1.298 1.00 0.00 N ATOM 354 CA GLY A 26 5.339 -1.571 1.923 1.00 0.00 C ATOM 355 C GLY A 26 5.329 -3.090 1.818 1.00 0.00 C ATOM 356 O GLY A 26 4.267 -3.709 1.816 1.00 0.00 O ATOM 357 OXT GLY A 26 6.367 -3.724 1.733 1.00 0.00 O ATOM 0 H GLY A 26 3.558 -1.708 0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.232 -1.172 1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.380 -1.272 2.970 1.00 0.00 H new TER 361 GLY A 26