USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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+ -117:sc= 0.107 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.162) USER MOD Single : A 7 LYS NZ :NH3+ -106:sc= 0.0656 (180deg=-0.266) 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 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 99:sc= -0.287! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.550 2.375 -4.398 1.00 0.00 N ATOM 2 CA CYS A 1 10.505 2.157 -3.358 1.00 0.00 C ATOM 3 C CYS A 1 9.514 3.323 -3.377 1.00 0.00 C ATOM 4 O CYS A 1 9.720 4.314 -4.049 1.00 0.00 O ATOM 5 CB CYS A 1 11.165 2.062 -1.979 1.00 0.00 C ATOM 6 SG CYS A 1 11.662 3.708 -1.406 1.00 0.00 S ATOM 0 H1 CYS A 1 11.498 1.616 -5.107 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.393 3.293 -4.861 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.490 2.368 -3.953 1.00 0.00 H new ATOM 0 HA CYS A 1 9.973 1.229 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.472 1.615 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.036 1.408 -2.029 1.00 0.00 H new ATOM 13 N LYS A 2 8.438 3.209 -2.649 1.00 0.00 N ATOM 14 CA LYS A 2 7.438 4.307 -2.633 1.00 0.00 C ATOM 15 C LYS A 2 7.152 4.741 -1.195 1.00 0.00 C ATOM 16 O LYS A 2 7.581 4.117 -0.249 1.00 0.00 O ATOM 17 CB LYS A 2 6.146 3.813 -3.276 1.00 0.00 C ATOM 18 CG LYS A 2 6.244 3.978 -4.790 1.00 0.00 C ATOM 19 CD LYS A 2 5.486 5.236 -5.216 1.00 0.00 C ATOM 20 CE LYS A 2 5.451 5.320 -6.743 1.00 0.00 C ATOM 21 NZ LYS A 2 5.136 6.716 -7.156 1.00 0.00 N ATOM 0 H LYS A 2 8.210 2.404 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 2 7.832 5.158 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.977 2.767 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.296 4.376 -2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.289 4.050 -5.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.828 3.103 -5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.471 5.213 -4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.970 6.122 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.412 5.015 -7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.702 4.634 -7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.112 6.774 -8.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.209 6.991 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.867 7.359 -6.790 1.00 0.00 H new ATOM 35 N GLY A 3 6.422 5.808 -1.028 1.00 0.00 N ATOM 36 CA GLY A 3 6.097 6.284 0.346 1.00 0.00 C ATOM 37 C GLY A 3 4.583 6.227 0.548 1.00 0.00 C ATOM 38 O GLY A 3 3.841 5.905 -0.359 1.00 0.00 O ATOM 0 H GLY A 3 6.036 6.372 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.599 5.663 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.457 7.303 0.486 1.00 0.00 H new ATOM 42 N LYS A 4 4.111 6.535 1.726 1.00 0.00 N ATOM 43 CA LYS A 4 2.657 6.496 1.971 1.00 0.00 C ATOM 44 C LYS A 4 1.941 7.381 0.956 1.00 0.00 C ATOM 45 O LYS A 4 2.482 8.355 0.472 1.00 0.00 O ATOM 46 CB LYS A 4 2.390 7.008 3.375 1.00 0.00 C ATOM 47 CG LYS A 4 2.549 5.859 4.365 1.00 0.00 C ATOM 48 CD LYS A 4 3.522 6.266 5.474 1.00 0.00 C ATOM 49 CE LYS A 4 3.272 5.406 6.712 1.00 0.00 C ATOM 50 NZ LYS A 4 3.498 3.972 6.374 1.00 0.00 N ATOM 0 H LYS A 4 4.679 6.812 2.527 1.00 0.00 H new ATOM 0 HA LYS A 4 2.289 5.475 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.083 7.813 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.384 7.423 3.439 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.581 5.599 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.919 4.972 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.550 6.142 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.392 7.320 5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.938 5.710 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.252 5.550 7.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.563 3.415 7.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.705 3.622 5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.384 3.877 5.837 1.00 0.00 H new ATOM 64 N GLY A 5 0.735 7.038 0.624 1.00 0.00 N ATOM 65 CA GLY A 5 -0.020 7.843 -0.372 1.00 0.00 C ATOM 66 C GLY A 5 0.072 7.140 -1.719 1.00 0.00 C ATOM 67 O GLY A 5 -0.808 7.241 -2.551 1.00 0.00 O ATOM 0 H GLY A 5 0.235 6.232 0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.061 7.946 -0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.393 8.849 -0.439 1.00 0.00 H new ATOM 71 N ALA A 6 1.133 6.414 -1.930 1.00 0.00 N ATOM 72 CA ALA A 6 1.289 5.683 -3.211 1.00 0.00 C ATOM 73 C ALA A 6 0.267 4.551 -3.255 1.00 0.00 C ATOM 74 O ALA A 6 0.608 3.396 -3.094 1.00 0.00 O ATOM 75 CB ALA A 6 2.703 5.104 -3.305 1.00 0.00 C ATOM 0 H ALA A 6 1.899 6.297 -1.267 1.00 0.00 H new ATOM 0 HA ALA A 6 1.128 6.362 -4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.815 4.567 -4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.431 5.914 -3.260 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.871 4.418 -2.475 1.00 0.00 H new ATOM 81 N LYS A 7 -0.983 4.889 -3.457 1.00 0.00 N ATOM 82 CA LYS A 7 -2.065 3.861 -3.513 1.00 0.00 C ATOM 83 C LYS A 7 -1.516 2.553 -4.089 1.00 0.00 C ATOM 84 O LYS A 7 -0.595 2.552 -4.880 1.00 0.00 O ATOM 85 CB LYS A 7 -3.190 4.371 -4.407 1.00 0.00 C ATOM 86 CG LYS A 7 -2.699 4.389 -5.850 1.00 0.00 C ATOM 87 CD LYS A 7 -2.964 5.764 -6.467 1.00 0.00 C ATOM 88 CE LYS A 7 -1.928 6.765 -5.951 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.602 7.775 -5.087 1.00 0.00 N ATOM 0 H LYS A 7 -1.303 5.849 -3.587 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.441 3.678 -2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.066 3.730 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.493 5.372 -4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.633 4.163 -5.885 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.207 3.617 -6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.915 5.702 -7.554 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.969 6.101 -6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.154 6.245 -5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.434 7.258 -6.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.673 8.678 -5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.556 7.441 -4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.049 7.912 -4.217 1.00 0.00 H new ATOM 103 N CYS A 8 -2.067 1.441 -3.695 1.00 0.00 N ATOM 104 CA CYS A 8 -1.559 0.141 -4.218 1.00 0.00 C ATOM 105 C CYS A 8 -2.579 -0.970 -3.958 1.00 0.00 C ATOM 106 O CYS A 8 -3.717 -0.719 -3.615 1.00 0.00 O ATOM 107 CB CYS A 8 -0.231 -0.209 -3.530 1.00 0.00 C ATOM 108 SG CYS A 8 -0.162 0.482 -1.875 1.00 0.00 S ATOM 0 H CYS A 8 -2.843 1.374 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.401 0.232 -5.293 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.117 -1.292 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.601 0.172 -4.122 1.00 0.00 H new ATOM 113 N SER A 9 -2.179 -2.201 -4.130 1.00 0.00 N ATOM 114 CA SER A 9 -3.119 -3.335 -3.906 1.00 0.00 C ATOM 115 C SER A 9 -2.979 -3.847 -2.474 1.00 0.00 C ATOM 116 O SER A 9 -3.613 -3.356 -1.561 1.00 0.00 O ATOM 117 CB SER A 9 -2.794 -4.462 -4.887 1.00 0.00 C ATOM 118 OG SER A 9 -3.694 -4.402 -5.987 1.00 0.00 O ATOM 0 H SER A 9 -1.238 -2.470 -4.417 1.00 0.00 H new ATOM 0 HA SER A 9 -4.142 -2.995 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.766 -4.369 -5.238 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.875 -5.428 -4.389 1.00 0.00 H new ATOM 0 HG SER A 9 -3.487 -5.122 -6.619 1.00 0.00 H new ATOM 124 N ARG A 10 -2.157 -4.832 -2.274 1.00 0.00 N ATOM 125 CA ARG A 10 -1.973 -5.387 -0.906 1.00 0.00 C ATOM 126 C ARG A 10 -0.800 -6.368 -0.911 1.00 0.00 C ATOM 127 O ARG A 10 -0.841 -7.396 -1.558 1.00 0.00 O ATOM 128 CB ARG A 10 -3.247 -6.115 -0.474 1.00 0.00 C ATOM 129 CG ARG A 10 -3.771 -5.498 0.825 1.00 0.00 C ATOM 130 CD ARG A 10 -5.297 -5.418 0.774 1.00 0.00 C ATOM 131 NE ARG A 10 -5.859 -5.850 2.085 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.105 -5.591 2.383 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.864 -4.953 1.533 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.592 -5.972 3.532 1.00 0.00 N ATOM 0 H ARG A 10 -1.600 -5.281 -3.002 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.766 -4.576 -0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.004 -6.041 -1.255 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.041 -7.175 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.456 -6.099 1.678 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.349 -4.503 0.963 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.611 -4.399 0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.679 -6.053 -0.025 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.270 -6.349 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.485 -4.656 0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.836 -4.752 1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.001 -6.471 4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.564 -5.771 3.766 1.00 0.00 H new ATOM 148 N LEU A 11 0.244 -6.051 -0.196 1.00 0.00 N ATOM 149 CA LEU A 11 1.431 -6.952 -0.148 1.00 0.00 C ATOM 150 C LEU A 11 2.284 -6.734 -1.400 1.00 0.00 C ATOM 151 O LEU A 11 3.160 -7.516 -1.711 1.00 0.00 O ATOM 152 CB LEU A 11 0.974 -8.412 -0.085 1.00 0.00 C ATOM 153 CG LEU A 11 1.820 -9.169 0.940 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.904 -9.982 1.858 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.777 -10.116 0.212 1.00 0.00 C ATOM 0 H LEU A 11 0.327 -5.201 0.361 1.00 0.00 H new ATOM 0 HA LEU A 11 2.021 -6.725 0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.080 -8.463 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.071 -8.877 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 11 2.393 -8.457 1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.507 -10.521 2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.220 -9.310 2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.332 -10.694 1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.380 -10.656 0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.203 -10.828 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.430 -9.540 -0.444 1.00 0.00 H new ATOM 167 N MET A 12 2.035 -5.673 -2.119 1.00 0.00 N ATOM 168 CA MET A 12 2.832 -5.401 -3.348 1.00 0.00 C ATOM 169 C MET A 12 4.306 -5.239 -2.967 1.00 0.00 C ATOM 170 O MET A 12 5.191 -5.411 -3.782 1.00 0.00 O ATOM 171 CB MET A 12 2.326 -4.118 -4.009 1.00 0.00 C ATOM 172 CG MET A 12 1.334 -4.473 -5.119 1.00 0.00 C ATOM 173 SD MET A 12 2.191 -4.490 -6.714 1.00 0.00 S ATOM 174 CE MET A 12 1.054 -5.608 -7.570 1.00 0.00 C ATOM 0 H MET A 12 1.314 -4.983 -1.908 1.00 0.00 H new ATOM 0 HA MET A 12 2.726 -6.231 -4.047 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.846 -3.479 -3.268 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.163 -3.554 -4.421 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.888 -5.448 -4.924 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.520 -3.748 -5.139 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.397 -5.762 -8.593 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.024 -6.565 -7.049 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.056 -5.171 -7.584 1.00 0.00 H new ATOM 184 N TYR A 13 4.573 -4.921 -1.728 1.00 0.00 N ATOM 185 CA TYR A 13 5.988 -4.758 -1.280 1.00 0.00 C ATOM 186 C TYR A 13 6.646 -3.586 -2.016 1.00 0.00 C ATOM 187 O TYR A 13 7.709 -3.724 -2.589 1.00 0.00 O ATOM 188 CB TYR A 13 6.764 -6.044 -1.574 1.00 0.00 C ATOM 189 CG TYR A 13 6.685 -6.968 -0.385 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.448 -7.239 0.211 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.850 -7.557 0.122 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.375 -8.099 1.312 1.00 0.00 C ATOM 193 CE2 TYR A 13 7.778 -8.417 1.222 1.00 0.00 C ATOM 194 CZ TYR A 13 6.540 -8.689 1.819 1.00 0.00 C ATOM 195 OH TYR A 13 6.469 -9.538 2.904 1.00 0.00 O ATOM 0 H TYR A 13 3.871 -4.767 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 13 6.000 -4.555 -0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.353 -6.535 -2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.805 -5.809 -1.796 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.550 -6.784 -0.179 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.805 -7.347 -0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.420 -8.308 1.771 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.677 -8.872 1.612 1.00 0.00 H new ATOM 0 HH TYR A 13 7.367 -9.861 3.126 1.00 0.00 H new ATOM 205 N ASP A 14 6.033 -2.433 -2.001 1.00 0.00 N ATOM 206 CA ASP A 14 6.639 -1.262 -2.693 1.00 0.00 C ATOM 207 C ASP A 14 6.854 -0.129 -1.686 1.00 0.00 C ATOM 208 O ASP A 14 7.757 0.673 -1.825 1.00 0.00 O ATOM 209 CB ASP A 14 5.703 -0.780 -3.799 1.00 0.00 C ATOM 210 CG ASP A 14 5.486 -1.903 -4.816 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.423 -2.644 -5.060 1.00 0.00 O ATOM 212 OD2 ASP A 14 4.386 -2.001 -5.336 1.00 0.00 O ATOM 0 H ASP A 14 5.141 -2.253 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 14 7.595 -1.555 -3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.748 -0.473 -3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.127 0.094 -4.293 1.00 0.00 H new ATOM 217 N CYS A 15 6.034 -0.057 -0.672 1.00 0.00 N ATOM 218 CA CYS A 15 6.203 1.026 0.341 1.00 0.00 C ATOM 219 C CYS A 15 7.595 0.950 0.930 1.00 0.00 C ATOM 220 O CYS A 15 8.024 -0.057 1.457 1.00 0.00 O ATOM 221 CB CYS A 15 5.170 0.890 1.460 1.00 0.00 C ATOM 222 SG CYS A 15 3.567 0.402 0.772 1.00 0.00 S ATOM 0 H CYS A 15 5.258 -0.697 -0.501 1.00 0.00 H new ATOM 0 HA CYS A 15 6.057 1.988 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.504 0.148 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.073 1.836 1.993 1.00 0.00 H new ATOM 227 N CYS A 16 8.295 2.028 0.831 1.00 0.00 N ATOM 228 CA CYS A 16 9.670 2.093 1.360 1.00 0.00 C ATOM 229 C CYS A 16 9.674 1.731 2.846 1.00 0.00 C ATOM 230 O CYS A 16 10.646 1.225 3.370 1.00 0.00 O ATOM 231 CB CYS A 16 10.170 3.517 1.175 1.00 0.00 C ATOM 232 SG CYS A 16 11.876 3.466 0.586 1.00 0.00 S ATOM 0 H CYS A 16 7.965 2.889 0.395 1.00 0.00 H new ATOM 0 HA CYS A 16 10.315 1.390 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.540 4.048 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.113 4.062 2.117 1.00 0.00 H new ATOM 237 N THR A 17 8.592 1.984 3.529 1.00 0.00 N ATOM 238 CA THR A 17 8.533 1.655 4.981 1.00 0.00 C ATOM 239 C THR A 17 7.133 1.150 5.330 1.00 0.00 C ATOM 240 O THR A 17 6.168 1.888 5.283 1.00 0.00 O ATOM 241 CB THR A 17 8.842 2.908 5.802 1.00 0.00 C ATOM 242 OG1 THR A 17 8.674 2.619 7.183 1.00 0.00 O ATOM 243 CG2 THR A 17 7.890 4.033 5.395 1.00 0.00 C ATOM 0 H THR A 17 7.746 2.404 3.144 1.00 0.00 H new ATOM 0 HA THR A 17 9.267 0.882 5.209 1.00 0.00 H new ATOM 0 HB THR A 17 9.870 3.221 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.873 3.420 7.711 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.110 4.926 5.980 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.019 4.253 4.335 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.861 3.723 5.579 1.00 0.00 H new ATOM 251 N GLY A 18 7.011 -0.100 5.678 1.00 0.00 N ATOM 252 CA GLY A 18 5.670 -0.649 6.027 1.00 0.00 C ATOM 253 C GLY A 18 5.157 -1.513 4.875 1.00 0.00 C ATOM 254 O GLY A 18 5.915 -2.196 4.214 1.00 0.00 O ATOM 0 H GLY A 18 7.781 -0.766 5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.734 -1.242 6.939 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.972 0.165 6.224 1.00 0.00 H new ATOM 258 N SER A 19 3.877 -1.494 4.629 1.00 0.00 N ATOM 259 CA SER A 19 3.322 -2.317 3.519 1.00 0.00 C ATOM 260 C SER A 19 2.060 -1.654 2.964 1.00 0.00 C ATOM 261 O SER A 19 1.607 -0.643 3.461 1.00 0.00 O ATOM 262 CB SER A 19 2.977 -3.711 4.044 1.00 0.00 C ATOM 263 OG SER A 19 1.760 -3.647 4.778 1.00 0.00 O ATOM 0 H SER A 19 3.192 -0.945 5.148 1.00 0.00 H new ATOM 0 HA SER A 19 4.064 -2.398 2.725 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.879 -4.411 3.214 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.780 -4.082 4.681 1.00 0.00 H new ATOM 0 HG SER A 19 1.534 -4.539 5.115 1.00 0.00 H new ATOM 269 N CYS A 20 1.489 -2.221 1.937 1.00 0.00 N ATOM 270 CA CYS A 20 0.256 -1.635 1.345 1.00 0.00 C ATOM 271 C CYS A 20 -0.970 -2.211 2.056 1.00 0.00 C ATOM 272 O CYS A 20 -1.363 -3.339 1.826 1.00 0.00 O ATOM 273 CB CYS A 20 0.220 -1.957 -0.141 1.00 0.00 C ATOM 274 SG CYS A 20 1.204 -0.700 -0.984 1.00 0.00 S ATOM 0 H CYS A 20 1.826 -3.069 1.481 1.00 0.00 H new ATOM 0 HA CYS A 20 0.252 -0.552 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.624 -2.952 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.805 -1.954 -0.510 1.00 0.00 H new ATOM 279 N ARG A 21 -1.573 -1.446 2.928 1.00 0.00 N ATOM 280 CA ARG A 21 -2.765 -1.945 3.669 1.00 0.00 C ATOM 281 C ARG A 21 -3.980 -1.095 3.302 1.00 0.00 C ATOM 282 O ARG A 21 -3.874 0.100 3.103 1.00 0.00 O ATOM 283 CB ARG A 21 -2.515 -1.838 5.175 1.00 0.00 C ATOM 284 CG ARG A 21 -1.691 -3.036 5.648 1.00 0.00 C ATOM 285 CD ARG A 21 -1.195 -2.780 7.072 1.00 0.00 C ATOM 286 NE ARG A 21 -2.346 -2.849 8.017 1.00 0.00 N ATOM 287 CZ ARG A 21 -2.135 -2.936 9.304 1.00 0.00 C ATOM 288 NH1 ARG A 21 -0.915 -2.948 9.769 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.146 -3.004 10.127 1.00 0.00 N ATOM 0 H ARG A 21 -1.289 -0.494 3.158 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.947 -2.986 3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.989 -0.911 5.401 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.464 -1.804 5.709 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.296 -3.942 5.619 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.845 -3.196 4.980 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.441 -3.519 7.345 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.719 -1.801 7.133 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.301 -2.828 7.658 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.124 -2.889 9.128 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.753 -3.016 10.774 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.100 -2.989 9.766 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.982 -3.072 11.131 1.00 0.00 H new ATOM 303 N SER A 22 -5.133 -1.702 3.202 1.00 0.00 N ATOM 304 CA SER A 22 -6.360 -0.933 2.844 1.00 0.00 C ATOM 305 C SER A 22 -6.398 -0.684 1.331 1.00 0.00 C ATOM 306 O SER A 22 -7.449 -0.699 0.722 1.00 0.00 O ATOM 307 CB SER A 22 -6.363 0.405 3.581 1.00 0.00 C ATOM 308 OG SER A 22 -5.579 0.294 4.761 1.00 0.00 O ATOM 0 H SER A 22 -5.278 -2.700 3.353 1.00 0.00 H new ATOM 0 HA SER A 22 -7.238 -1.510 3.135 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.963 1.188 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.384 0.691 3.835 1.00 0.00 H new ATOM 0 HG SER A 22 -4.686 0.663 4.596 1.00 0.00 H new ATOM 314 N GLY A 23 -5.267 -0.455 0.717 1.00 0.00 N ATOM 315 CA GLY A 23 -5.257 -0.210 -0.750 1.00 0.00 C ATOM 316 C GLY A 23 -4.194 0.835 -1.104 1.00 0.00 C ATOM 317 O GLY A 23 -3.994 1.147 -2.259 1.00 0.00 O ATOM 0 H GLY A 23 -4.353 -0.428 1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.054 -1.140 -1.280 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.239 0.134 -1.075 1.00 0.00 H new ATOM 321 N LYS A 24 -3.514 1.394 -0.132 1.00 0.00 N ATOM 322 CA LYS A 24 -2.481 2.419 -0.462 1.00 0.00 C ATOM 323 C LYS A 24 -1.263 2.268 0.440 1.00 0.00 C ATOM 324 O LYS A 24 -1.359 1.865 1.582 1.00 0.00 O ATOM 325 CB LYS A 24 -3.057 3.824 -0.276 1.00 0.00 C ATOM 326 CG LYS A 24 -4.440 3.888 -0.908 1.00 0.00 C ATOM 327 CD LYS A 24 -5.232 5.045 -0.297 1.00 0.00 C ATOM 328 CE LYS A 24 -5.668 4.669 1.121 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.946 5.364 1.446 1.00 0.00 N ATOM 0 H LYS A 24 -3.628 1.188 0.860 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.182 2.272 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.118 4.067 0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.400 4.563 -0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.352 4.024 -1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.968 2.948 -0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.620 5.947 -0.274 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.105 5.267 -0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.798 3.590 1.199 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.896 4.950 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.244 5.110 2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.806 6.393 1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.680 5.075 0.769 1.00 0.00 H new ATOM 343 N CYS A 25 -0.115 2.598 -0.075 1.00 0.00 N ATOM 344 CA CYS A 25 1.127 2.486 0.740 1.00 0.00 C ATOM 345 C CYS A 25 0.953 3.291 2.029 1.00 0.00 C ATOM 346 O CYS A 25 0.046 4.090 2.147 1.00 0.00 O ATOM 347 CB CYS A 25 2.319 3.040 -0.047 1.00 0.00 C ATOM 348 SG CYS A 25 3.259 1.672 -0.770 1.00 0.00 S ATOM 0 H CYS A 25 0.019 2.941 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 25 1.311 1.438 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.969 3.709 -0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.960 3.628 0.610 1.00 0.00 H new