USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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+ -133:sc= 0.217 (180deg=0.00278) 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 55:sc= 0.724 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 63:sc= 0.63 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 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.317 27.619 -3.033 1.00 0.00 N ATOM 2 CA CYS A 1 14.835 26.643 -4.032 1.00 0.00 C ATOM 3 C CYS A 1 13.811 26.460 -5.166 1.00 0.00 C ATOM 4 O CYS A 1 12.830 27.177 -5.220 1.00 0.00 O ATOM 5 CB CYS A 1 15.109 25.301 -3.322 1.00 0.00 C ATOM 6 SG CYS A 1 13.792 24.536 -2.341 1.00 0.00 S ATOM 0 H1 CYS A 1 15.061 28.308 -2.803 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.494 28.117 -3.429 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.033 27.114 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 1 15.762 27.013 -4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.411 24.582 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.966 25.447 -2.664 1.00 0.00 H new ATOM 13 N LYS A 2 14.065 25.512 -6.036 1.00 0.00 N ATOM 14 CA LYS A 2 13.139 25.245 -7.183 1.00 0.00 C ATOM 15 C LYS A 2 12.424 23.897 -6.975 1.00 0.00 C ATOM 16 O LYS A 2 13.053 22.869 -6.816 1.00 0.00 O ATOM 17 CB LYS A 2 13.978 25.245 -8.485 1.00 0.00 C ATOM 18 CG LYS A 2 14.042 26.675 -9.075 1.00 0.00 C ATOM 19 CD LYS A 2 14.631 26.611 -10.507 1.00 0.00 C ATOM 20 CE LYS A 2 15.286 27.958 -10.879 1.00 0.00 C ATOM 21 NZ LYS A 2 14.244 29.006 -11.078 1.00 0.00 N ATOM 0 H LYS A 2 14.884 24.905 -6.000 1.00 0.00 H new ATOM 0 HA LYS A 2 12.371 26.015 -7.249 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.985 24.883 -8.278 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.537 24.563 -9.211 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.046 27.116 -9.098 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.659 27.314 -8.444 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.369 25.811 -10.568 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.843 26.373 -11.221 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.974 28.265 -10.091 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.875 27.844 -11.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 14.701 29.906 -11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.604 28.718 -11.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.700 29.126 -10.200 1.00 0.00 H new ATOM 35 N GLY A 3 11.115 23.957 -6.985 1.00 0.00 N ATOM 36 CA GLY A 3 10.266 22.736 -6.796 1.00 0.00 C ATOM 37 C GLY A 3 10.339 21.755 -7.974 1.00 0.00 C ATOM 38 O GLY A 3 10.872 22.071 -9.020 1.00 0.00 O ATOM 0 H GLY A 3 10.587 24.819 -7.119 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.577 22.223 -5.886 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.230 23.042 -6.651 1.00 0.00 H new ATOM 42 N LYS A 4 9.788 20.586 -7.756 1.00 0.00 N ATOM 43 CA LYS A 4 9.784 19.528 -8.814 1.00 0.00 C ATOM 44 C LYS A 4 8.959 19.945 -10.046 1.00 0.00 C ATOM 45 O LYS A 4 7.743 19.949 -10.022 1.00 0.00 O ATOM 46 CB LYS A 4 9.211 18.206 -8.222 1.00 0.00 C ATOM 47 CG LYS A 4 7.937 18.449 -7.357 1.00 0.00 C ATOM 48 CD LYS A 4 6.916 17.302 -7.593 1.00 0.00 C ATOM 49 CE LYS A 4 6.207 16.940 -6.276 1.00 0.00 C ATOM 50 NZ LYS A 4 5.423 15.685 -6.457 1.00 0.00 N ATOM 0 H LYS A 4 9.337 20.317 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 4 10.813 19.380 -9.142 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.970 17.521 -9.035 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.974 17.722 -7.613 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.206 18.498 -6.302 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.488 19.408 -7.616 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.181 17.607 -8.338 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.428 16.426 -7.991 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.941 16.811 -5.480 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.547 17.752 -5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.945 15.443 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.713 15.824 -7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.063 14.912 -6.728 1.00 0.00 H new ATOM 64 N GLY A 5 9.675 20.285 -11.087 1.00 0.00 N ATOM 65 CA GLY A 5 9.051 20.717 -12.374 1.00 0.00 C ATOM 66 C GLY A 5 9.276 22.215 -12.590 1.00 0.00 C ATOM 67 O GLY A 5 8.561 22.848 -13.342 1.00 0.00 O ATOM 0 H GLY A 5 10.695 20.281 -11.098 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.480 20.154 -13.203 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.983 20.500 -12.360 1.00 0.00 H new ATOM 71 N ALA A 6 10.275 22.730 -11.916 1.00 0.00 N ATOM 72 CA ALA A 6 10.619 24.178 -12.020 1.00 0.00 C ATOM 73 C ALA A 6 11.661 24.360 -13.122 1.00 0.00 C ATOM 74 O ALA A 6 12.416 23.453 -13.414 1.00 0.00 O ATOM 75 CB ALA A 6 11.174 24.648 -10.673 1.00 0.00 C ATOM 0 H ALA A 6 10.876 22.196 -11.288 1.00 0.00 H new ATOM 0 HA ALA A 6 9.737 24.768 -12.267 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.430 25.706 -10.734 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.422 24.501 -9.898 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.066 24.072 -10.426 1.00 0.00 H new ATOM 81 N LYS A 7 11.665 25.533 -13.698 1.00 0.00 N ATOM 82 CA LYS A 7 12.631 25.851 -14.790 1.00 0.00 C ATOM 83 C LYS A 7 14.041 25.961 -14.184 1.00 0.00 C ATOM 84 O LYS A 7 14.520 27.032 -13.861 1.00 0.00 O ATOM 85 CB LYS A 7 12.174 27.179 -15.461 1.00 0.00 C ATOM 86 CG LYS A 7 12.494 27.138 -16.976 1.00 0.00 C ATOM 87 CD LYS A 7 11.427 26.293 -17.722 1.00 0.00 C ATOM 88 CE LYS A 7 11.969 25.866 -19.096 1.00 0.00 C ATOM 89 NZ LYS A 7 10.914 25.129 -19.848 1.00 0.00 N ATOM 0 H LYS A 7 11.031 26.294 -13.455 1.00 0.00 H new ATOM 0 HA LYS A 7 12.658 25.071 -15.551 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.104 27.324 -15.310 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.680 28.025 -14.996 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.515 28.151 -17.379 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.484 26.711 -17.135 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.170 25.413 -17.133 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.512 26.872 -17.846 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.286 26.743 -19.661 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.848 25.234 -18.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.285 24.842 -20.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.632 24.284 -19.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.087 25.746 -19.981 1.00 0.00 H new ATOM 103 N CYS A 8 14.659 24.813 -14.054 1.00 0.00 N ATOM 104 CA CYS A 8 16.036 24.722 -13.482 1.00 0.00 C ATOM 105 C CYS A 8 17.087 25.089 -14.536 1.00 0.00 C ATOM 106 O CYS A 8 16.777 25.740 -15.516 1.00 0.00 O ATOM 107 CB CYS A 8 16.242 23.289 -12.976 1.00 0.00 C ATOM 108 SG CYS A 8 16.879 22.029 -14.106 1.00 0.00 S ATOM 0 H CYS A 8 14.257 23.916 -14.327 1.00 0.00 H new ATOM 0 HA CYS A 8 16.149 25.427 -12.659 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.921 23.338 -12.125 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.283 22.935 -12.599 1.00 0.00 H new ATOM 113 N SER A 9 18.304 24.665 -14.306 1.00 0.00 N ATOM 114 CA SER A 9 19.406 24.966 -15.267 1.00 0.00 C ATOM 115 C SER A 9 20.564 23.995 -15.058 1.00 0.00 C ATOM 116 O SER A 9 20.886 23.625 -13.944 1.00 0.00 O ATOM 117 CB SER A 9 19.930 26.418 -15.070 1.00 0.00 C ATOM 118 OG SER A 9 19.394 26.890 -13.840 1.00 0.00 O ATOM 0 H SER A 9 18.582 24.121 -13.489 1.00 0.00 H new ATOM 0 HA SER A 9 19.008 24.860 -16.276 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.020 26.435 -15.048 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.618 27.056 -15.897 1.00 0.00 H new ATOM 0 HG SER A 9 19.632 26.269 -13.120 1.00 0.00 H new ATOM 124 N ARG A 10 21.153 23.616 -16.162 1.00 0.00 N ATOM 125 CA ARG A 10 22.307 22.669 -16.133 1.00 0.00 C ATOM 126 C ARG A 10 23.479 23.309 -15.372 1.00 0.00 C ATOM 127 O ARG A 10 24.277 22.626 -14.765 1.00 0.00 O ATOM 128 CB ARG A 10 22.725 22.337 -17.591 1.00 0.00 C ATOM 129 CG ARG A 10 23.102 23.627 -18.380 1.00 0.00 C ATOM 130 CD ARG A 10 23.618 23.241 -19.788 1.00 0.00 C ATOM 131 NE ARG A 10 23.396 24.376 -20.742 1.00 0.00 N ATOM 132 CZ ARG A 10 24.088 25.488 -20.675 1.00 0.00 C ATOM 133 NH1 ARG A 10 25.003 25.653 -19.759 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.834 26.422 -21.550 1.00 0.00 N ATOM 0 H ARG A 10 20.880 23.927 -17.094 1.00 0.00 H new ATOM 0 HA ARG A 10 22.022 21.749 -15.623 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.574 21.653 -17.581 1.00 0.00 H new ATOM 0 HB3 ARG A 10 21.908 21.824 -18.098 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.233 24.280 -18.466 1.00 0.00 H new ATOM 0 HG3 ARG A 10 23.868 24.185 -17.841 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.679 22.996 -19.741 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.100 22.350 -20.143 1.00 0.00 H new ATOM 0 HE ARG A 10 22.684 24.280 -21.466 1.00 0.00 H new ATOM 0 HH11 ARG A 10 25.188 24.912 -19.083 1.00 0.00 H new ATOM 0 HH12 ARG A 10 25.533 26.523 -19.719 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.115 26.275 -22.259 1.00 0.00 H new ATOM 0 HH22 ARG A 10 24.354 27.299 -21.525 1.00 0.00 H new ATOM 148 N LEU A 11 23.534 24.614 -15.448 1.00 0.00 N ATOM 149 CA LEU A 11 24.613 25.393 -14.762 1.00 0.00 C ATOM 150 C LEU A 11 24.143 25.948 -13.417 1.00 0.00 C ATOM 151 O LEU A 11 24.908 26.577 -12.711 1.00 0.00 O ATOM 152 CB LEU A 11 25.054 26.546 -15.704 1.00 0.00 C ATOM 153 CG LEU A 11 26.600 26.530 -15.856 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.009 25.442 -16.874 1.00 0.00 C ATOM 155 CD2 LEU A 11 27.088 27.903 -16.362 1.00 0.00 C ATOM 0 H LEU A 11 22.865 25.184 -15.966 1.00 0.00 H new ATOM 0 HA LEU A 11 25.454 24.732 -14.553 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.581 26.434 -16.680 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.728 27.504 -15.300 1.00 0.00 H new ATOM 0 HG LEU A 11 27.051 26.316 -14.887 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.094 25.432 -16.980 1.00 0.00 H new ATOM 0 HD12 LEU A 11 26.670 24.468 -16.522 1.00 0.00 H new ATOM 0 HD13 LEU A 11 26.552 25.658 -17.840 1.00 0.00 H new ATOM 0 HD21 LEU A 11 28.173 27.887 -16.467 1.00 0.00 H new ATOM 0 HD22 LEU A 11 26.633 28.117 -17.329 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.804 28.676 -15.648 1.00 0.00 H new ATOM 167 N MET A 12 22.899 25.695 -13.106 1.00 0.00 N ATOM 168 CA MET A 12 22.312 26.181 -11.828 1.00 0.00 C ATOM 169 C MET A 12 21.268 25.173 -11.350 1.00 0.00 C ATOM 170 O MET A 12 20.113 25.222 -11.731 1.00 0.00 O ATOM 171 CB MET A 12 21.672 27.578 -12.079 1.00 0.00 C ATOM 172 CG MET A 12 22.515 28.686 -11.431 1.00 0.00 C ATOM 173 SD MET A 12 22.235 29.015 -9.671 1.00 0.00 S ATOM 174 CE MET A 12 20.864 30.187 -9.835 1.00 0.00 C ATOM 0 H MET A 12 22.257 25.164 -13.694 1.00 0.00 H new ATOM 0 HA MET A 12 23.076 26.278 -11.056 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.588 27.758 -13.151 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.661 27.599 -11.672 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.567 28.433 -11.564 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.338 29.611 -11.980 1.00 0.00 H new ATOM 0 HE1 MET A 12 20.543 30.513 -8.845 1.00 0.00 H new ATOM 0 HE2 MET A 12 21.191 31.051 -10.413 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.031 29.703 -10.345 1.00 0.00 H new ATOM 184 N TYR A 13 21.745 24.275 -10.529 1.00 0.00 N ATOM 185 CA TYR A 13 20.876 23.205 -9.941 1.00 0.00 C ATOM 186 C TYR A 13 20.136 23.816 -8.729 1.00 0.00 C ATOM 187 O TYR A 13 20.271 23.379 -7.601 1.00 0.00 O ATOM 188 CB TYR A 13 21.763 22.011 -9.489 1.00 0.00 C ATOM 189 CG TYR A 13 22.799 21.641 -10.565 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.395 21.133 -11.784 1.00 0.00 C ATOM 191 CD2 TYR A 13 24.151 21.803 -10.325 1.00 0.00 C ATOM 192 CE1 TYR A 13 23.325 20.795 -12.744 1.00 0.00 C ATOM 193 CE2 TYR A 13 25.079 21.464 -11.284 1.00 0.00 C ATOM 194 CZ TYR A 13 24.675 20.957 -12.500 1.00 0.00 C ATOM 195 OH TYR A 13 25.609 20.618 -13.456 1.00 0.00 O ATOM 0 H TYR A 13 22.720 24.235 -10.233 1.00 0.00 H new ATOM 0 HA TYR A 13 20.156 22.839 -10.673 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.275 22.267 -8.562 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.133 21.148 -9.277 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.343 21.000 -11.987 1.00 0.00 H new ATOM 0 HD2 TYR A 13 24.482 22.199 -9.376 1.00 0.00 H new ATOM 0 HE1 TYR A 13 22.996 20.401 -13.694 1.00 0.00 H new ATOM 0 HE2 TYR A 13 26.132 21.596 -11.082 1.00 0.00 H new ATOM 0 HH TYR A 13 25.487 21.183 -14.247 1.00 0.00 H new ATOM 205 N ASP A 14 19.362 24.830 -9.027 1.00 0.00 N ATOM 206 CA ASP A 14 18.565 25.564 -7.999 1.00 0.00 C ATOM 207 C ASP A 14 17.518 24.685 -7.305 1.00 0.00 C ATOM 208 O ASP A 14 16.972 25.072 -6.290 1.00 0.00 O ATOM 209 CB ASP A 14 17.887 26.735 -8.680 1.00 0.00 C ATOM 210 CG ASP A 14 17.705 27.913 -7.705 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.775 27.833 -6.918 1.00 0.00 O ATOM 212 OD2 ASP A 14 18.506 28.828 -7.801 1.00 0.00 O ATOM 0 H ASP A 14 19.247 25.190 -9.974 1.00 0.00 H new ATOM 0 HA ASP A 14 19.247 25.897 -7.216 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.481 27.056 -9.536 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.916 26.424 -9.065 1.00 0.00 H new ATOM 217 N CYS A 15 17.270 23.531 -7.874 1.00 0.00 N ATOM 218 CA CYS A 15 16.270 22.599 -7.285 1.00 0.00 C ATOM 219 C CYS A 15 16.613 22.252 -5.835 1.00 0.00 C ATOM 220 O CYS A 15 17.764 22.090 -5.478 1.00 0.00 O ATOM 221 CB CYS A 15 16.227 21.340 -8.146 1.00 0.00 C ATOM 222 SG CYS A 15 16.213 21.580 -9.939 1.00 0.00 S ATOM 0 H CYS A 15 17.722 23.197 -8.725 1.00 0.00 H new ATOM 0 HA CYS A 15 15.292 23.079 -7.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.090 20.725 -7.892 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.339 20.771 -7.872 1.00 0.00 H new ATOM 227 N CYS A 16 15.568 22.154 -5.056 1.00 0.00 N ATOM 228 CA CYS A 16 15.666 21.829 -3.604 1.00 0.00 C ATOM 229 C CYS A 16 16.505 20.581 -3.341 1.00 0.00 C ATOM 230 O CYS A 16 17.319 20.548 -2.437 1.00 0.00 O ATOM 231 CB CYS A 16 14.243 21.654 -3.101 1.00 0.00 C ATOM 232 SG CYS A 16 13.118 23.019 -3.492 1.00 0.00 S ATOM 0 H CYS A 16 14.612 22.292 -5.383 1.00 0.00 H new ATOM 0 HA CYS A 16 16.176 22.634 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.835 20.735 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.270 21.524 -2.019 1.00 0.00 H new ATOM 237 N THR A 17 16.259 19.599 -4.161 1.00 0.00 N ATOM 238 CA THR A 17 16.991 18.293 -4.052 1.00 0.00 C ATOM 239 C THR A 17 17.798 18.011 -5.329 1.00 0.00 C ATOM 240 O THR A 17 17.917 16.880 -5.763 1.00 0.00 O ATOM 241 CB THR A 17 15.948 17.166 -3.796 1.00 0.00 C ATOM 242 OG1 THR A 17 15.043 17.702 -2.840 1.00 0.00 O ATOM 243 CG2 THR A 17 16.580 15.965 -3.064 1.00 0.00 C ATOM 0 H THR A 17 15.573 19.640 -4.915 1.00 0.00 H new ATOM 0 HA THR A 17 17.699 18.335 -3.224 1.00 0.00 H new ATOM 0 HB THR A 17 15.519 16.854 -4.748 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.353 17.037 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.823 15.198 -2.902 1.00 0.00 H new ATOM 0 HG22 THR A 17 17.389 15.555 -3.669 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.976 16.292 -2.103 1.00 0.00 H new ATOM 251 N GLY A 18 18.332 19.075 -5.878 1.00 0.00 N ATOM 252 CA GLY A 18 19.158 19.016 -7.132 1.00 0.00 C ATOM 253 C GLY A 18 18.586 18.028 -8.162 1.00 0.00 C ATOM 254 O GLY A 18 19.300 17.230 -8.737 1.00 0.00 O ATOM 0 H GLY A 18 18.227 20.015 -5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.212 20.010 -7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.177 18.724 -6.879 1.00 0.00 H new ATOM 258 N SER A 19 17.296 18.135 -8.349 1.00 0.00 N ATOM 259 CA SER A 19 16.548 17.260 -9.305 1.00 0.00 C ATOM 260 C SER A 19 16.694 17.704 -10.769 1.00 0.00 C ATOM 261 O SER A 19 16.365 16.960 -11.673 1.00 0.00 O ATOM 262 CB SER A 19 15.075 17.288 -8.892 1.00 0.00 C ATOM 263 OG SER A 19 14.776 15.966 -8.473 1.00 0.00 O ATOM 0 H SER A 19 16.711 18.815 -7.863 1.00 0.00 H new ATOM 0 HA SER A 19 16.963 16.253 -9.256 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.906 18.003 -8.087 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.439 17.590 -9.724 1.00 0.00 H new ATOM 0 HG SER A 19 13.839 15.916 -8.191 1.00 0.00 H new ATOM 269 N CYS A 20 17.182 18.907 -10.931 1.00 0.00 N ATOM 270 CA CYS A 20 17.407 19.546 -12.264 1.00 0.00 C ATOM 271 C CYS A 20 17.688 18.591 -13.426 1.00 0.00 C ATOM 272 O CYS A 20 18.638 17.834 -13.405 1.00 0.00 O ATOM 273 CB CYS A 20 18.572 20.528 -12.134 1.00 0.00 C ATOM 274 SG CYS A 20 18.777 21.705 -13.493 1.00 0.00 S ATOM 0 H CYS A 20 17.448 19.504 -10.148 1.00 0.00 H new ATOM 0 HA CYS A 20 16.465 20.031 -12.521 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.445 21.091 -11.209 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.494 19.955 -12.034 1.00 0.00 H new ATOM 279 N ARG A 21 16.822 18.682 -14.400 1.00 0.00 N ATOM 280 CA ARG A 21 16.921 17.839 -15.620 1.00 0.00 C ATOM 281 C ARG A 21 17.159 18.781 -16.807 1.00 0.00 C ATOM 282 O ARG A 21 16.318 18.964 -17.667 1.00 0.00 O ATOM 283 CB ARG A 21 15.600 17.035 -15.773 1.00 0.00 C ATOM 284 CG ARG A 21 15.833 15.796 -16.671 1.00 0.00 C ATOM 285 CD ARG A 21 14.550 14.944 -16.697 1.00 0.00 C ATOM 286 NE ARG A 21 14.482 14.144 -15.436 1.00 0.00 N ATOM 287 CZ ARG A 21 13.541 13.253 -15.244 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.632 13.039 -16.159 1.00 0.00 N ATOM 289 NH2 ARG A 21 13.543 12.595 -14.117 1.00 0.00 N ATOM 0 H ARG A 21 16.030 19.324 -14.397 1.00 0.00 H new ATOM 0 HA ARG A 21 17.742 17.124 -15.565 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.240 16.721 -14.793 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.827 17.669 -16.208 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.098 16.108 -17.681 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.668 15.207 -16.290 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.673 15.584 -16.786 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.552 14.284 -17.564 1.00 0.00 H new ATOM 0 HE ARG A 21 15.183 14.295 -14.710 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.652 13.568 -17.031 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.903 12.343 -16.001 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.263 12.782 -13.419 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.825 11.894 -13.934 1.00 0.00 H new ATOM 303 N SER A 22 18.332 19.367 -16.768 1.00 0.00 N ATOM 304 CA SER A 22 18.803 20.326 -17.823 1.00 0.00 C ATOM 305 C SER A 22 17.780 21.422 -18.140 1.00 0.00 C ATOM 306 O SER A 22 17.729 21.939 -19.240 1.00 0.00 O ATOM 307 CB SER A 22 19.128 19.523 -19.108 1.00 0.00 C ATOM 308 OG SER A 22 20.090 18.561 -18.697 1.00 0.00 O ATOM 0 H SER A 22 19.008 19.215 -16.020 1.00 0.00 H new ATOM 0 HA SER A 22 19.689 20.833 -17.440 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.236 19.044 -19.512 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.524 20.170 -19.890 1.00 0.00 H new ATOM 0 HG SER A 22 20.347 18.007 -19.464 1.00 0.00 H new ATOM 314 N GLY A 23 16.999 21.737 -17.143 1.00 0.00 N ATOM 315 CA GLY A 23 15.949 22.790 -17.299 1.00 0.00 C ATOM 316 C GLY A 23 14.642 22.440 -16.586 1.00 0.00 C ATOM 317 O GLY A 23 13.811 23.310 -16.419 1.00 0.00 O ATOM 0 H GLY A 23 17.042 21.308 -16.219 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.328 23.734 -16.908 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.749 22.941 -18.360 1.00 0.00 H new ATOM 321 N LYS A 24 14.480 21.199 -16.189 1.00 0.00 N ATOM 322 CA LYS A 24 13.219 20.795 -15.478 1.00 0.00 C ATOM 323 C LYS A 24 13.594 20.060 -14.184 1.00 0.00 C ATOM 324 O LYS A 24 14.126 18.970 -14.246 1.00 0.00 O ATOM 325 CB LYS A 24 12.398 19.875 -16.417 1.00 0.00 C ATOM 326 CG LYS A 24 10.915 19.822 -15.963 1.00 0.00 C ATOM 327 CD LYS A 24 10.102 20.929 -16.677 1.00 0.00 C ATOM 328 CE LYS A 24 8.612 20.795 -16.309 1.00 0.00 C ATOM 329 NZ LYS A 24 7.810 21.790 -17.076 1.00 0.00 N ATOM 0 H LYS A 24 15.160 20.451 -16.324 1.00 0.00 H new ATOM 0 HA LYS A 24 12.618 21.668 -15.222 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.458 20.243 -17.441 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.822 18.871 -16.414 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.491 18.844 -16.191 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.852 19.953 -14.883 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.472 21.912 -16.385 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.229 20.849 -17.757 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.263 19.786 -16.529 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.477 20.953 -15.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.806 21.695 -16.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.136 22.750 -16.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.928 21.620 -18.095 1.00 0.00 H new ATOM 343 N CYS A 25 13.312 20.655 -13.049 1.00 0.00 N ATOM 344 CA CYS A 25 13.659 19.989 -11.756 1.00 0.00 C ATOM 345 C CYS A 25 12.920 18.648 -11.591 1.00 0.00 C ATOM 346 O CYS A 25 11.795 18.571 -11.145 1.00 0.00 O ATOM 347 CB CYS A 25 13.307 20.966 -10.625 1.00 0.00 C ATOM 348 SG CYS A 25 14.405 22.380 -10.354 1.00 0.00 S ATOM 0 H CYS A 25 12.860 21.565 -12.963 1.00 0.00 H new ATOM 0 HA CYS A 25 14.722 19.751 -11.732 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.306 21.352 -10.816 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.258 20.398 -9.696 1.00 0.00 H new