USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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+ -116:sc= 0.0973 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.000401) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0509) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 179:sc= -0.269 USER MOD Single : A 12 MET CE :methyl 160:sc= -0.329 (180deg=-1.34) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.437 USER MOD Single : A 19 SER OG : rot 180:sc= 0.336 USER MOD Single : A 22 SER OG : rot -40:sc= 1.24 USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= 1.26 (180deg=1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 10.969 1.907 -4.629 1.00 0.00 N ATOM 2 CA CYS A 1 9.974 1.764 -3.529 1.00 0.00 C ATOM 3 C CYS A 1 8.989 2.933 -3.571 1.00 0.00 C ATOM 4 O CYS A 1 9.181 3.895 -4.287 1.00 0.00 O ATOM 5 CB CYS A 1 10.699 1.745 -2.180 1.00 0.00 C ATOM 6 SG CYS A 1 11.231 3.416 -1.728 1.00 0.00 S ATOM 0 H1 CYS A 1 10.867 1.115 -5.295 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.806 2.804 -5.130 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.930 1.903 -4.231 1.00 0.00 H new ATOM 0 HA CYS A 1 9.427 0.830 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.039 1.346 -1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.563 1.083 -2.233 1.00 0.00 H new ATOM 13 N LYS A 2 7.931 2.852 -2.813 1.00 0.00 N ATOM 14 CA LYS A 2 6.933 3.951 -2.817 1.00 0.00 C ATOM 15 C LYS A 2 6.755 4.512 -1.407 1.00 0.00 C ATOM 16 O LYS A 2 7.203 3.940 -0.436 1.00 0.00 O ATOM 17 CB LYS A 2 5.599 3.408 -3.315 1.00 0.00 C ATOM 18 CG LYS A 2 5.640 3.290 -4.835 1.00 0.00 C ATOM 19 CD LYS A 2 5.216 4.617 -5.467 1.00 0.00 C ATOM 20 CE LYS A 2 3.690 4.685 -5.538 1.00 0.00 C ATOM 21 NZ LYS A 2 3.216 3.954 -6.747 1.00 0.00 N ATOM 0 H LYS A 2 7.717 2.072 -2.192 1.00 0.00 H new ATOM 0 HA LYS A 2 7.283 4.749 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.400 2.434 -2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.788 4.070 -3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.646 3.025 -5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.977 2.491 -5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.601 5.451 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.641 4.708 -6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.254 4.247 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.363 5.724 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.201 3.749 -6.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.374 4.540 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.742 3.062 -6.842 1.00 0.00 H new ATOM 35 N GLY A 3 6.093 5.629 -1.291 1.00 0.00 N ATOM 36 CA GLY A 3 5.875 6.233 0.055 1.00 0.00 C ATOM 37 C GLY A 3 4.424 6.008 0.482 1.00 0.00 C ATOM 38 O GLY A 3 3.536 5.900 -0.340 1.00 0.00 O ATOM 0 H GLY A 3 5.693 6.151 -2.070 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.553 5.785 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.097 7.300 0.028 1.00 0.00 H new ATOM 42 N LYS A 4 4.174 5.929 1.760 1.00 0.00 N ATOM 43 CA LYS A 4 2.791 5.705 2.233 1.00 0.00 C ATOM 44 C LYS A 4 1.827 6.626 1.498 1.00 0.00 C ATOM 45 O LYS A 4 2.182 7.696 1.045 1.00 0.00 O ATOM 46 CB LYS A 4 2.720 5.987 3.726 1.00 0.00 C ATOM 47 CG LYS A 4 2.364 4.698 4.453 1.00 0.00 C ATOM 48 CD LYS A 4 2.108 4.991 5.933 1.00 0.00 C ATOM 49 CE LYS A 4 0.771 5.718 6.088 1.00 0.00 C ATOM 50 NZ LYS A 4 1.018 7.124 6.514 1.00 0.00 N ATOM 0 H LYS A 4 4.876 6.011 2.496 1.00 0.00 H new ATOM 0 HA LYS A 4 2.510 4.670 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.676 6.370 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.973 6.754 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.478 4.249 4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.174 3.976 4.351 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.096 4.061 6.501 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.915 5.602 6.338 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.225 5.703 5.145 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.150 5.207 6.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.149 7.681 6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.302 7.139 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.777 7.535 5.933 1.00 0.00 H new ATOM 64 N GLY A 5 0.604 6.207 1.387 1.00 0.00 N ATOM 65 CA GLY A 5 -0.423 7.036 0.691 1.00 0.00 C ATOM 66 C GLY A 5 -0.284 6.911 -0.834 1.00 0.00 C ATOM 67 O GLY A 5 -1.197 7.228 -1.570 1.00 0.00 O ATOM 0 H GLY A 5 0.263 5.317 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.420 6.720 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.315 8.080 0.986 1.00 0.00 H new ATOM 71 N ALA A 6 0.845 6.466 -1.322 1.00 0.00 N ATOM 72 CA ALA A 6 1.022 6.344 -2.799 1.00 0.00 C ATOM 73 C ALA A 6 0.319 5.089 -3.327 1.00 0.00 C ATOM 74 O ALA A 6 0.875 4.349 -4.113 1.00 0.00 O ATOM 75 CB ALA A 6 2.514 6.264 -3.124 1.00 0.00 C ATOM 0 H ALA A 6 1.650 6.183 -0.763 1.00 0.00 H new ATOM 0 HA ALA A 6 0.581 7.218 -3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.647 6.175 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.012 7.167 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.947 5.394 -2.632 1.00 0.00 H new ATOM 81 N LYS A 7 -0.900 4.853 -2.921 1.00 0.00 N ATOM 82 CA LYS A 7 -1.636 3.660 -3.409 1.00 0.00 C ATOM 83 C LYS A 7 -0.811 2.389 -3.200 1.00 0.00 C ATOM 84 O LYS A 7 0.381 2.432 -2.973 1.00 0.00 O ATOM 85 CB LYS A 7 -1.942 3.820 -4.892 1.00 0.00 C ATOM 86 CG LYS A 7 -3.444 3.663 -5.085 1.00 0.00 C ATOM 87 CD LYS A 7 -3.719 2.652 -6.200 1.00 0.00 C ATOM 88 CE LYS A 7 -4.908 1.773 -5.810 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.116 2.209 -6.565 1.00 0.00 N ATOM 0 H LYS A 7 -1.417 5.442 -2.268 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.564 3.573 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.613 4.797 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.403 3.073 -5.475 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.907 3.329 -4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.891 4.625 -5.335 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.929 3.173 -7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.837 2.034 -6.371 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.688 0.728 -6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.091 1.844 -4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.925 1.612 -6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.329 3.201 -6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.939 2.119 -7.586 1.00 0.00 H new ATOM 103 N CYS A 8 -1.442 1.252 -3.283 1.00 0.00 N ATOM 104 CA CYS A 8 -0.696 -0.025 -3.103 1.00 0.00 C ATOM 105 C CYS A 8 -1.511 -1.181 -3.695 1.00 0.00 C ATOM 106 O CYS A 8 -2.663 -1.026 -4.047 1.00 0.00 O ATOM 107 CB CYS A 8 -0.433 -0.269 -1.607 1.00 0.00 C ATOM 108 SG CYS A 8 -1.898 -1.000 -0.821 1.00 0.00 S ATOM 0 H CYS A 8 -2.440 1.151 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 8 0.261 0.037 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.423 -0.933 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.180 0.671 -1.117 1.00 0.00 H new ATOM 113 N SER A 9 -0.924 -2.341 -3.793 1.00 0.00 N ATOM 114 CA SER A 9 -1.665 -3.509 -4.346 1.00 0.00 C ATOM 115 C SER A 9 -2.182 -4.360 -3.191 1.00 0.00 C ATOM 116 O SER A 9 -3.293 -4.197 -2.727 1.00 0.00 O ATOM 117 CB SER A 9 -0.726 -4.344 -5.216 1.00 0.00 C ATOM 118 OG SER A 9 -1.281 -5.639 -5.400 1.00 0.00 O ATOM 0 H SER A 9 0.038 -2.531 -3.514 1.00 0.00 H new ATOM 0 HA SER A 9 -2.502 -3.162 -4.952 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.579 -3.859 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.254 -4.420 -4.744 1.00 0.00 H new ATOM 0 HG SER A 9 -0.686 -6.173 -5.967 1.00 0.00 H new ATOM 124 N ARG A 10 -1.374 -5.258 -2.724 1.00 0.00 N ATOM 125 CA ARG A 10 -1.788 -6.129 -1.587 1.00 0.00 C ATOM 126 C ARG A 10 -0.539 -6.651 -0.877 1.00 0.00 C ATOM 127 O ARG A 10 -0.495 -6.748 0.334 1.00 0.00 O ATOM 128 CB ARG A 10 -2.611 -7.308 -2.114 1.00 0.00 C ATOM 129 CG ARG A 10 -4.048 -6.854 -2.386 1.00 0.00 C ATOM 130 CD ARG A 10 -4.615 -6.159 -1.146 1.00 0.00 C ATOM 131 NE ARG A 10 -4.194 -6.898 0.078 1.00 0.00 N ATOM 132 CZ ARG A 10 -4.297 -6.335 1.253 1.00 0.00 C ATOM 133 NH1 ARG A 10 -4.771 -5.123 1.361 1.00 0.00 N ATOM 134 NH2 ARG A 10 -3.925 -6.986 2.321 1.00 0.00 N ATOM 0 H ARG A 10 -0.434 -5.432 -3.080 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.395 -5.555 -0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.163 -7.697 -3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.607 -8.120 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.069 -6.174 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.667 -7.712 -2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.262 -5.129 -1.101 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.703 -6.121 -1.204 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.825 -7.845 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.062 -4.613 0.527 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.850 -4.686 2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.555 -7.933 2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.005 -6.548 3.239 1.00 0.00 H new ATOM 148 N LEU A 11 0.480 -6.984 -1.621 1.00 0.00 N ATOM 149 CA LEU A 11 1.730 -7.493 -0.992 1.00 0.00 C ATOM 150 C LEU A 11 2.852 -7.502 -2.031 1.00 0.00 C ATOM 151 O LEU A 11 3.629 -8.433 -2.113 1.00 0.00 O ATOM 152 CB LEU A 11 1.500 -8.913 -0.473 1.00 0.00 C ATOM 153 CG LEU A 11 1.156 -8.854 1.015 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.244 -9.425 1.240 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.176 -9.675 1.807 1.00 0.00 C ATOM 0 H LEU A 11 0.500 -6.925 -2.639 1.00 0.00 H new ATOM 0 HA LEU A 11 2.009 -6.846 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.691 -9.389 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.393 -9.519 -0.629 1.00 0.00 H new ATOM 0 HG LEU A 11 1.182 -7.818 1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.488 -9.382 2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.971 -8.839 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.273 -10.461 0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.931 -9.633 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.150 -10.711 1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.174 -9.266 1.648 1.00 0.00 H new ATOM 167 N MET A 12 2.943 -6.471 -2.826 1.00 0.00 N ATOM 168 CA MET A 12 4.015 -6.418 -3.859 1.00 0.00 C ATOM 169 C MET A 12 5.309 -5.903 -3.227 1.00 0.00 C ATOM 170 O MET A 12 6.378 -6.030 -3.789 1.00 0.00 O ATOM 171 CB MET A 12 3.590 -5.478 -4.989 1.00 0.00 C ATOM 172 CG MET A 12 2.438 -6.108 -5.772 1.00 0.00 C ATOM 173 SD MET A 12 1.696 -4.866 -6.859 1.00 0.00 S ATOM 174 CE MET A 12 3.193 -4.450 -7.786 1.00 0.00 C ATOM 0 H MET A 12 2.321 -5.663 -2.804 1.00 0.00 H new ATOM 0 HA MET A 12 4.180 -7.418 -4.261 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.282 -4.516 -4.579 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.433 -5.286 -5.653 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.802 -6.950 -6.360 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.688 -6.499 -5.084 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.918 -3.977 -8.729 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.804 -3.763 -7.201 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.760 -5.359 -7.988 1.00 0.00 H new ATOM 184 N TYR A 13 5.221 -5.321 -2.062 1.00 0.00 N ATOM 185 CA TYR A 13 6.446 -4.797 -1.396 1.00 0.00 C ATOM 186 C TYR A 13 6.888 -3.507 -2.086 1.00 0.00 C ATOM 187 O TYR A 13 8.040 -3.341 -2.437 1.00 0.00 O ATOM 188 CB TYR A 13 7.563 -5.837 -1.491 1.00 0.00 C ATOM 189 CG TYR A 13 6.992 -7.208 -1.237 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.442 -7.515 0.013 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.012 -8.172 -2.250 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.912 -8.788 0.250 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.483 -9.446 -2.014 1.00 0.00 C ATOM 194 CZ TYR A 13 5.932 -9.754 -0.764 1.00 0.00 C ATOM 195 OH TYR A 13 5.409 -11.010 -0.530 1.00 0.00 O ATOM 0 H TYR A 13 4.353 -5.186 -1.543 1.00 0.00 H new ATOM 0 HA TYR A 13 6.231 -4.592 -0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 13 8.026 -5.801 -2.477 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.344 -5.616 -0.764 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.427 -6.769 0.794 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.436 -7.933 -3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.488 -9.026 1.214 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.500 -10.191 -2.796 1.00 0.00 H new ATOM 0 HH TYR A 13 5.501 -11.558 -1.337 1.00 0.00 H new ATOM 205 N ASP A 14 5.982 -2.590 -2.280 1.00 0.00 N ATOM 206 CA ASP A 14 6.350 -1.309 -2.944 1.00 0.00 C ATOM 207 C ASP A 14 6.558 -0.236 -1.881 1.00 0.00 C ATOM 208 O ASP A 14 7.448 0.584 -1.976 1.00 0.00 O ATOM 209 CB ASP A 14 5.221 -0.878 -3.881 1.00 0.00 C ATOM 210 CG ASP A 14 5.205 -1.788 -5.110 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.210 -2.433 -5.358 1.00 0.00 O ATOM 212 OD2 ASP A 14 4.187 -1.825 -5.782 1.00 0.00 O ATOM 0 H ASP A 14 5.003 -2.672 -2.007 1.00 0.00 H new ATOM 0 HA ASP A 14 7.267 -1.444 -3.517 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.263 -0.931 -3.363 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.362 0.159 -4.185 1.00 0.00 H new ATOM 217 N CYS A 15 5.743 -0.237 -0.866 1.00 0.00 N ATOM 218 CA CYS A 15 5.890 0.784 0.207 1.00 0.00 C ATOM 219 C CYS A 15 7.299 0.746 0.756 1.00 0.00 C ATOM 220 O CYS A 15 7.788 -0.263 1.224 1.00 0.00 O ATOM 221 CB CYS A 15 4.895 0.513 1.330 1.00 0.00 C ATOM 222 SG CYS A 15 3.280 0.113 0.620 1.00 0.00 S ATOM 0 H CYS A 15 4.980 -0.901 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 15 5.690 1.770 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.246 -0.312 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.814 1.386 1.977 1.00 0.00 H new ATOM 227 N CYS A 16 7.944 1.860 0.690 1.00 0.00 N ATOM 228 CA CYS A 16 9.328 1.967 1.187 1.00 0.00 C ATOM 229 C CYS A 16 9.356 1.701 2.693 1.00 0.00 C ATOM 230 O CYS A 16 10.266 1.082 3.208 1.00 0.00 O ATOM 231 CB CYS A 16 9.820 3.377 0.901 1.00 0.00 C ATOM 232 SG CYS A 16 11.507 3.292 0.267 1.00 0.00 S ATOM 0 H CYS A 16 7.562 2.723 0.303 1.00 0.00 H new ATOM 0 HA CYS A 16 9.969 1.236 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.169 3.863 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.789 3.978 1.810 1.00 0.00 H new ATOM 237 N THR A 17 8.364 2.164 3.403 1.00 0.00 N ATOM 238 CA THR A 17 8.331 1.940 4.874 1.00 0.00 C ATOM 239 C THR A 17 7.308 0.850 5.201 1.00 0.00 C ATOM 240 O THR A 17 7.579 -0.327 5.072 1.00 0.00 O ATOM 241 CB THR A 17 7.954 3.245 5.579 1.00 0.00 C ATOM 242 OG1 THR A 17 6.734 3.736 5.041 1.00 0.00 O ATOM 243 CG2 THR A 17 9.060 4.280 5.368 1.00 0.00 C ATOM 0 H THR A 17 7.574 2.688 3.026 1.00 0.00 H new ATOM 0 HA THR A 17 9.314 1.620 5.220 1.00 0.00 H new ATOM 0 HB THR A 17 7.833 3.060 6.646 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.490 4.571 5.492 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.790 5.209 5.871 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.995 3.902 5.781 1.00 0.00 H new ATOM 0 HG23 THR A 17 9.184 4.468 4.301 1.00 0.00 H new ATOM 251 N GLY A 18 6.136 1.230 5.621 1.00 0.00 N ATOM 252 CA GLY A 18 5.097 0.215 5.954 1.00 0.00 C ATOM 253 C GLY A 18 4.773 -0.610 4.707 1.00 0.00 C ATOM 254 O GLY A 18 5.639 -0.911 3.909 1.00 0.00 O ATOM 0 H GLY A 18 5.851 2.201 5.749 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.452 -0.437 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.197 0.707 6.322 1.00 0.00 H new ATOM 258 N SER A 19 3.533 -0.977 4.531 1.00 0.00 N ATOM 259 CA SER A 19 3.159 -1.781 3.334 1.00 0.00 C ATOM 260 C SER A 19 1.730 -1.432 2.909 1.00 0.00 C ATOM 261 O SER A 19 1.185 -0.420 3.301 1.00 0.00 O ATOM 262 CB SER A 19 3.240 -3.269 3.674 1.00 0.00 C ATOM 263 OG SER A 19 3.109 -4.031 2.481 1.00 0.00 O ATOM 0 H SER A 19 2.764 -0.755 5.163 1.00 0.00 H new ATOM 0 HA SER A 19 3.845 -1.556 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.190 -3.492 4.159 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.452 -3.536 4.378 1.00 0.00 H new ATOM 0 HG SER A 19 3.162 -4.986 2.695 1.00 0.00 H new ATOM 269 N CYS A 20 1.120 -2.265 2.110 1.00 0.00 N ATOM 270 CA CYS A 20 -0.273 -1.983 1.660 1.00 0.00 C ATOM 271 C CYS A 20 -1.141 -1.570 2.852 1.00 0.00 C ATOM 272 O CYS A 20 -1.151 -2.215 3.881 1.00 0.00 O ATOM 273 CB CYS A 20 -0.876 -3.247 1.033 1.00 0.00 C ATOM 274 SG CYS A 20 -1.431 -2.963 -0.676 1.00 0.00 S ATOM 0 H CYS A 20 1.526 -3.128 1.750 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.245 -1.175 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.135 -4.046 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.719 -3.584 1.636 1.00 0.00 H new ATOM 279 N ARG A 21 -1.883 -0.506 2.709 1.00 0.00 N ATOM 280 CA ARG A 21 -2.768 -0.052 3.812 1.00 0.00 C ATOM 281 C ARG A 21 -4.032 0.565 3.218 1.00 0.00 C ATOM 282 O ARG A 21 -3.977 1.428 2.367 1.00 0.00 O ATOM 283 CB ARG A 21 -2.048 0.991 4.651 1.00 0.00 C ATOM 284 CG ARG A 21 -2.142 0.605 6.122 1.00 0.00 C ATOM 285 CD ARG A 21 -3.028 1.612 6.853 1.00 0.00 C ATOM 286 NE ARG A 21 -4.441 1.139 6.822 1.00 0.00 N ATOM 287 CZ ARG A 21 -5.331 1.675 7.614 1.00 0.00 C ATOM 288 NH1 ARG A 21 -4.988 2.629 8.437 1.00 0.00 N ATOM 289 NH2 ARG A 21 -6.566 1.256 7.581 1.00 0.00 N ATOM 0 H ARG A 21 -1.912 0.071 1.868 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.030 -0.903 4.441 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.003 1.061 4.347 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.493 1.973 4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.555 -0.399 6.221 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.148 0.586 6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.693 1.727 7.884 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.950 2.592 6.382 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.714 0.395 6.180 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.023 2.958 8.463 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.685 3.045 9.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.835 0.511 6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.263 1.673 8.198 1.00 0.00 H new ATOM 303 N SER A 22 -5.167 0.130 3.668 1.00 0.00 N ATOM 304 CA SER A 22 -6.446 0.685 3.138 1.00 0.00 C ATOM 305 C SER A 22 -6.372 0.797 1.610 1.00 0.00 C ATOM 306 O SER A 22 -7.045 1.609 1.006 1.00 0.00 O ATOM 307 CB SER A 22 -6.685 2.071 3.738 1.00 0.00 C ATOM 308 OG SER A 22 -7.893 2.608 3.215 1.00 0.00 O ATOM 0 H SER A 22 -5.271 -0.589 4.384 1.00 0.00 H new ATOM 0 HA SER A 22 -7.266 0.020 3.410 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.744 2.004 4.824 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.849 2.730 3.504 1.00 0.00 H new ATOM 0 HG SER A 22 -7.959 2.396 2.260 1.00 0.00 H new ATOM 314 N GLY A 23 -5.562 -0.012 0.981 1.00 0.00 N ATOM 315 CA GLY A 23 -5.450 0.049 -0.507 1.00 0.00 C ATOM 316 C GLY A 23 -4.251 0.914 -0.896 1.00 0.00 C ATOM 317 O GLY A 23 -3.671 0.750 -1.951 1.00 0.00 O ATOM 0 H GLY A 23 -4.973 -0.712 1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.334 -0.955 -0.915 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.364 0.463 -0.934 1.00 0.00 H new ATOM 321 N LYS A 24 -3.876 1.834 -0.053 1.00 0.00 N ATOM 322 CA LYS A 24 -2.715 2.707 -0.373 1.00 0.00 C ATOM 323 C LYS A 24 -1.499 2.243 0.425 1.00 0.00 C ATOM 324 O LYS A 24 -1.616 1.475 1.357 1.00 0.00 O ATOM 325 CB LYS A 24 -3.044 4.158 -0.016 1.00 0.00 C ATOM 326 CG LYS A 24 -4.440 4.508 -0.533 1.00 0.00 C ATOM 327 CD LYS A 24 -5.425 4.538 0.637 1.00 0.00 C ATOM 328 CE LYS A 24 -6.827 4.861 0.117 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.355 3.693 -0.644 1.00 0.00 N ATOM 0 H LYS A 24 -4.324 2.019 0.844 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.496 2.644 -1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.000 4.297 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.304 4.828 -0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.422 5.477 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.760 3.774 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.428 3.575 1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.116 5.286 1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.490 5.096 0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.795 5.742 -0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.395 3.722 -0.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.004 3.729 -1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.035 2.812 -0.194 1.00 0.00 H new ATOM 343 N CYS A 25 -0.330 2.694 0.065 1.00 0.00 N ATOM 344 CA CYS A 25 0.884 2.259 0.807 1.00 0.00 C ATOM 345 C CYS A 25 0.801 2.724 2.256 1.00 0.00 C ATOM 346 O CYS A 25 0.048 3.619 2.585 1.00 0.00 O ATOM 347 CB CYS A 25 2.130 2.851 0.158 1.00 0.00 C ATOM 348 SG CYS A 25 2.985 1.554 -0.763 1.00 0.00 S ATOM 0 H CYS A 25 -0.164 3.341 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 25 0.943 1.171 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.855 3.668 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.789 3.269 0.919 1.00 0.00 H new HETATM 353 N NH2 A 26 1.559 2.145 3.142 1.00 0.00 N TER 355 NH2 A 26