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+ -124:sc= 1.14 (180deg=0.235) 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 170:sc= 1.3! USER MOD Single : A 19 SER OG : rot -103:sc= 0.952 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 1.355 -0.650 -9.739 1.00 0.00 N ATOM 2 CA CYS A 1 1.588 -0.631 -8.308 1.00 0.00 C ATOM 3 C CYS A 1 1.991 0.770 -7.871 1.00 0.00 C ATOM 4 O CYS A 1 2.120 1.645 -8.727 1.00 0.00 O ATOM 5 CB CYS A 1 2.677 -1.641 -7.958 1.00 0.00 C ATOM 6 SG CYS A 1 3.949 -1.825 -9.232 1.00 0.00 S ATOM 0 H1 CYS A 1 0.395 -1.002 -9.930 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.452 0.313 -10.119 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.050 -1.274 -10.196 1.00 0.00 H new ATOM 0 HA CYS A 1 0.674 -0.906 -7.782 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.153 -1.338 -7.025 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.214 -2.611 -7.779 1.00 0.00 H new ATOM 13 N LYS A 2 2.179 0.957 -6.574 1.00 0.00 N ATOM 14 CA LYS A 2 2.565 2.257 -6.052 1.00 0.00 C ATOM 15 C LYS A 2 3.896 2.128 -5.308 1.00 0.00 C ATOM 16 O LYS A 2 4.263 1.040 -4.870 1.00 0.00 O ATOM 17 CB LYS A 2 1.440 2.849 -5.202 1.00 0.00 C ATOM 18 CG LYS A 2 1.052 4.243 -5.700 1.00 0.00 C ATOM 19 CD LYS A 2 -0.370 4.604 -5.266 1.00 0.00 C ATOM 20 CE LYS A 2 -0.468 6.081 -4.881 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.868 6.551 -4.977 1.00 0.00 N ATOM 0 H LYS A 2 2.071 0.229 -5.868 1.00 0.00 H new ATOM 0 HA LYS A 2 2.722 2.963 -6.867 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.571 2.192 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.758 2.906 -4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.753 4.981 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.124 4.278 -6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.067 4.389 -6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.664 3.984 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.100 6.223 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.167 6.677 -5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.916 7.556 -4.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.207 6.434 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.466 5.994 -4.333 1.00 0.00 H new ATOM 35 N GLY A 3 4.582 3.256 -5.187 1.00 0.00 N ATOM 36 CA GLY A 3 5.863 3.284 -4.503 1.00 0.00 C ATOM 37 C GLY A 3 5.685 3.081 -2.997 1.00 0.00 C ATOM 38 O GLY A 3 4.835 3.719 -2.377 1.00 0.00 O ATOM 0 H GLY A 3 4.274 4.157 -5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.511 2.505 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.358 4.237 -4.689 1.00 0.00 H new ATOM 42 N LYS A 4 6.501 2.191 -2.451 1.00 0.00 N ATOM 43 CA LYS A 4 6.445 1.897 -1.029 1.00 0.00 C ATOM 44 C LYS A 4 6.217 3.196 -0.253 1.00 0.00 C ATOM 45 O LYS A 4 6.864 4.207 -0.523 1.00 0.00 O ATOM 46 CB LYS A 4 7.694 1.130 -0.591 1.00 0.00 C ATOM 47 CG LYS A 4 8.966 1.875 -1.001 1.00 0.00 C ATOM 48 CD LYS A 4 9.493 2.734 0.150 1.00 0.00 C ATOM 49 CE LYS A 4 10.482 3.785 -0.359 1.00 0.00 C ATOM 50 NZ LYS A 4 10.341 5.044 0.407 1.00 0.00 N ATOM 0 H LYS A 4 7.205 1.664 -2.968 1.00 0.00 H new ATOM 0 HA LYS A 4 5.603 1.241 -0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.681 0.993 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.690 0.136 -1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.730 1.159 -1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.760 2.506 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.660 3.226 0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.980 2.098 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.501 3.409 -0.267 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.307 3.975 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.019 5.746 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.374 5.410 0.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.531 4.861 1.413 1.00 0.00 H new ATOM 64 N GLY A 5 5.293 3.127 0.695 1.00 0.00 N ATOM 65 CA GLY A 5 4.973 4.285 1.512 1.00 0.00 C ATOM 66 C GLY A 5 3.945 5.179 0.815 1.00 0.00 C ATOM 67 O GLY A 5 3.747 6.327 1.210 1.00 0.00 O ATOM 0 H GLY A 5 4.757 2.288 0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.582 3.958 2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.880 4.855 1.712 1.00 0.00 H new ATOM 71 N ALA A 6 3.318 4.619 -0.209 1.00 0.00 N ATOM 72 CA ALA A 6 2.316 5.351 -0.964 1.00 0.00 C ATOM 73 C ALA A 6 0.923 4.970 -0.460 1.00 0.00 C ATOM 74 O ALA A 6 0.565 3.793 -0.449 1.00 0.00 O ATOM 75 CB ALA A 6 2.494 5.068 -2.457 1.00 0.00 C ATOM 0 H ALA A 6 3.485 3.666 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 6 2.436 6.425 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.742 5.617 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.488 5.385 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.378 4.000 -2.641 1.00 0.00 H new ATOM 81 N LYS A 7 0.176 5.985 -0.055 1.00 0.00 N ATOM 82 CA LYS A 7 -1.170 5.770 0.449 1.00 0.00 C ATOM 83 C LYS A 7 -1.873 4.724 -0.418 1.00 0.00 C ATOM 84 O LYS A 7 -1.920 4.855 -1.640 1.00 0.00 O ATOM 85 CB LYS A 7 -1.925 7.098 0.545 1.00 0.00 C ATOM 86 CG LYS A 7 -1.946 7.614 1.986 1.00 0.00 C ATOM 87 CD LYS A 7 -2.905 8.796 2.130 1.00 0.00 C ATOM 88 CE LYS A 7 -4.188 8.375 2.851 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.600 9.411 3.824 1.00 0.00 N ATOM 0 H LYS A 7 0.477 6.960 -0.065 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.138 5.374 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.453 7.837 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.946 6.967 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.248 6.812 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.942 7.917 2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.418 9.599 2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.150 9.192 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.984 8.213 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.029 7.427 3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.472 9.109 4.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.846 9.546 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.772 10.307 3.325 1.00 0.00 H new ATOM 103 N CYS A 8 -2.404 3.709 0.249 1.00 0.00 N ATOM 104 CA CYS A 8 -3.104 2.641 -0.445 1.00 0.00 C ATOM 105 C CYS A 8 -4.553 2.619 0.044 1.00 0.00 C ATOM 106 O CYS A 8 -5.025 3.584 0.643 1.00 0.00 O ATOM 107 CB CYS A 8 -2.413 1.290 -0.247 1.00 0.00 C ATOM 108 SG CYS A 8 -2.996 0.336 1.203 1.00 0.00 S ATOM 0 H CYS A 8 -2.363 3.604 1.263 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.088 2.829 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.560 0.688 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.341 1.457 -0.147 1.00 0.00 H new ATOM 113 N SER A 9 -5.218 1.506 -0.228 1.00 0.00 N ATOM 114 CA SER A 9 -6.605 1.345 0.177 1.00 0.00 C ATOM 115 C SER A 9 -6.708 0.292 1.282 1.00 0.00 C ATOM 116 O SER A 9 -5.692 -0.193 1.779 1.00 0.00 O ATOM 117 CB SER A 9 -7.483 0.954 -1.012 1.00 0.00 C ATOM 118 OG SER A 9 -8.018 2.093 -1.679 1.00 0.00 O ATOM 0 H SER A 9 -4.823 0.707 -0.724 1.00 0.00 H new ATOM 0 HA SER A 9 -6.963 2.301 0.560 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.897 0.364 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.299 0.320 -0.666 1.00 0.00 H new ATOM 0 HG SER A 9 -8.571 1.801 -2.433 1.00 0.00 H new ATOM 124 N ARG A 10 -7.944 -0.030 1.634 1.00 0.00 N ATOM 125 CA ARG A 10 -8.193 -1.016 2.672 1.00 0.00 C ATOM 126 C ARG A 10 -7.239 -2.204 2.516 1.00 0.00 C ATOM 127 O ARG A 10 -6.575 -2.601 3.473 1.00 0.00 O ATOM 128 CB ARG A 10 -9.637 -1.521 2.618 1.00 0.00 C ATOM 129 CG ARG A 10 -9.969 -2.083 1.235 1.00 0.00 C ATOM 130 CD ARG A 10 -11.481 -2.242 1.056 1.00 0.00 C ATOM 131 NE ARG A 10 -12.083 -0.946 0.669 1.00 0.00 N ATOM 132 CZ ARG A 10 -12.587 -0.063 1.540 1.00 0.00 C ATOM 133 NH1 ARG A 10 -12.566 -0.328 2.853 1.00 0.00 N ATOM 134 NH2 ARG A 10 -13.115 1.087 1.098 1.00 0.00 N ATOM 0 H ARG A 10 -8.784 0.374 1.219 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.024 -0.533 3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.785 -2.293 3.373 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.320 -0.706 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.576 -1.419 0.465 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.480 -3.048 1.104 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.688 -2.991 0.292 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.930 -2.599 1.983 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.116 -0.711 -0.323 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.166 -1.203 3.190 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.950 0.346 3.515 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.133 1.289 0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.499 1.760 1.761 1.00 0.00 H new ATOM 148 N LEU A 11 -7.202 -2.737 1.304 1.00 0.00 N ATOM 149 CA LEU A 11 -6.341 -3.869 1.010 1.00 0.00 C ATOM 150 C LEU A 11 -6.621 -4.363 -0.411 1.00 0.00 C ATOM 151 O LEU A 11 -7.614 -5.048 -0.650 1.00 0.00 O ATOM 152 CB LEU A 11 -6.499 -4.953 2.079 1.00 0.00 C ATOM 153 CG LEU A 11 -7.935 -5.302 2.473 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.279 -6.739 2.075 1.00 0.00 C ATOM 155 CD2 LEU A 11 -8.172 -5.048 3.964 1.00 0.00 C ATOM 0 H LEU A 11 -7.755 -2.405 0.514 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.294 -3.569 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.010 -5.860 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.965 -4.633 2.974 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.609 -4.645 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.305 -6.961 2.366 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.176 -6.852 0.996 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.601 -7.428 2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.201 -5.304 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.490 -5.663 4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.995 -3.996 4.187 1.00 0.00 H new ATOM 167 N MET A 12 -5.727 -3.994 -1.317 1.00 0.00 N ATOM 168 CA MET A 12 -5.865 -4.391 -2.708 1.00 0.00 C ATOM 169 C MET A 12 -4.499 -4.669 -3.336 1.00 0.00 C ATOM 170 O MET A 12 -4.376 -4.740 -4.559 1.00 0.00 O ATOM 171 CB MET A 12 -6.569 -3.278 -3.488 1.00 0.00 C ATOM 172 CG MET A 12 -7.934 -2.956 -2.874 1.00 0.00 C ATOM 173 SD MET A 12 -8.988 -2.192 -4.095 1.00 0.00 S ATOM 174 CE MET A 12 -10.482 -3.136 -3.848 1.00 0.00 C ATOM 0 H MET A 12 -4.905 -3.425 -1.115 1.00 0.00 H new ATOM 0 HA MET A 12 -6.456 -5.306 -2.749 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.948 -2.383 -3.492 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.696 -3.582 -4.527 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.398 -3.869 -2.501 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.810 -2.289 -2.021 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.251 -2.786 -4.536 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.281 -4.191 -4.034 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.828 -3.008 -2.822 1.00 0.00 H new ATOM 184 N TYR A 13 -3.505 -4.819 -2.474 1.00 0.00 N ATOM 185 CA TYR A 13 -2.151 -5.088 -2.929 1.00 0.00 C ATOM 186 C TYR A 13 -1.857 -4.352 -4.238 1.00 0.00 C ATOM 187 O TYR A 13 -1.969 -4.931 -5.318 1.00 0.00 O ATOM 188 CB TYR A 13 -2.083 -6.596 -3.179 1.00 0.00 C ATOM 189 CG TYR A 13 -2.444 -7.446 -1.960 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.512 -7.658 -0.965 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.704 -8.001 -1.854 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.853 -8.458 0.183 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.045 -8.800 -0.706 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.102 -8.990 0.255 1.00 0.00 C ATOM 195 OH TYR A 13 -3.424 -9.745 1.340 1.00 0.00 O ATOM 0 H TYR A 13 -3.610 -4.759 -1.461 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.423 -4.753 -2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.757 -6.849 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.075 -6.855 -3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.526 -7.224 -1.047 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.434 -7.836 -2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.133 -8.631 0.969 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.027 -9.238 -0.610 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.349 -10.059 1.257 1.00 0.00 H new ATOM 205 N ASP A 14 -1.487 -3.087 -4.098 1.00 0.00 N ATOM 206 CA ASP A 14 -1.176 -2.266 -5.256 1.00 0.00 C ATOM 207 C ASP A 14 0.212 -1.647 -5.078 1.00 0.00 C ATOM 208 O ASP A 14 0.497 -0.586 -5.631 1.00 0.00 O ATOM 209 CB ASP A 14 -2.186 -1.128 -5.411 1.00 0.00 C ATOM 210 CG ASP A 14 -1.813 0.170 -4.692 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.434 0.070 -3.504 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.916 1.230 -5.344 1.00 0.00 O ATOM 0 H ASP A 14 -1.396 -2.611 -3.201 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.212 -2.902 -6.141 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.310 -0.915 -6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.153 -1.467 -5.039 1.00 0.00 H new ATOM 217 N CYS A 15 1.039 -2.337 -4.305 1.00 0.00 N ATOM 218 CA CYS A 15 2.390 -1.867 -4.048 1.00 0.00 C ATOM 219 C CYS A 15 3.336 -2.566 -5.027 1.00 0.00 C ATOM 220 O CYS A 15 3.046 -3.666 -5.497 1.00 0.00 O ATOM 221 CB CYS A 15 2.800 -2.098 -2.593 1.00 0.00 C ATOM 222 SG CYS A 15 1.479 -1.794 -1.364 1.00 0.00 S ATOM 0 H CYS A 15 0.799 -3.217 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 15 2.440 -0.789 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.146 -3.126 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.647 -1.452 -2.362 1.00 0.00 H new ATOM 227 N CYS A 16 4.446 -1.899 -5.305 1.00 0.00 N ATOM 228 CA CYS A 16 5.436 -2.444 -6.219 1.00 0.00 C ATOM 229 C CYS A 16 6.382 -3.344 -5.421 1.00 0.00 C ATOM 230 O CYS A 16 7.064 -4.195 -5.993 1.00 0.00 O ATOM 231 CB CYS A 16 6.191 -1.337 -6.958 1.00 0.00 C ATOM 232 SG CYS A 16 5.449 -0.839 -8.556 1.00 0.00 S ATOM 0 H CYS A 16 4.682 -0.987 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 16 4.939 -3.033 -6.990 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.249 -0.461 -6.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.214 -1.670 -7.136 1.00 0.00 H new ATOM 237 N THR A 17 6.392 -3.128 -4.114 1.00 0.00 N ATOM 238 CA THR A 17 7.243 -3.910 -3.233 1.00 0.00 C ATOM 239 C THR A 17 6.487 -5.131 -2.707 1.00 0.00 C ATOM 240 O THR A 17 6.806 -6.264 -3.066 1.00 0.00 O ATOM 241 CB THR A 17 7.751 -2.986 -2.125 1.00 0.00 C ATOM 242 OG1 THR A 17 6.600 -2.740 -1.323 1.00 0.00 O ATOM 243 CG2 THR A 17 8.143 -1.602 -2.648 1.00 0.00 C ATOM 0 H THR A 17 5.825 -2.423 -3.644 1.00 0.00 H new ATOM 0 HA THR A 17 8.107 -4.307 -3.767 1.00 0.00 H new ATOM 0 HB THR A 17 8.610 -3.445 -1.636 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.867 -2.282 -0.499 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.496 -0.987 -1.820 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.936 -1.704 -3.389 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.276 -1.128 -3.108 1.00 0.00 H new ATOM 251 N GLY A 18 5.500 -4.859 -1.867 1.00 0.00 N ATOM 252 CA GLY A 18 4.695 -5.923 -1.288 1.00 0.00 C ATOM 253 C GLY A 18 3.239 -5.483 -1.129 1.00 0.00 C ATOM 254 O GLY A 18 2.559 -5.205 -2.116 1.00 0.00 O ATOM 0 H GLY A 18 5.239 -3.918 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.744 -6.808 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.102 -6.204 -0.317 1.00 0.00 H new ATOM 258 N SER A 19 2.802 -5.434 0.120 1.00 0.00 N ATOM 259 CA SER A 19 1.438 -5.034 0.422 1.00 0.00 C ATOM 260 C SER A 19 1.434 -3.662 1.102 1.00 0.00 C ATOM 261 O SER A 19 2.409 -2.919 1.012 1.00 0.00 O ATOM 262 CB SER A 19 0.743 -6.068 1.310 1.00 0.00 C ATOM 263 OG SER A 19 1.085 -7.402 0.942 1.00 0.00 O ATOM 0 H SER A 19 3.369 -5.665 0.936 1.00 0.00 H new ATOM 0 HA SER A 19 0.885 -4.971 -0.515 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.019 -5.897 2.351 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.337 -5.938 1.241 1.00 0.00 H new ATOM 0 HG SER A 19 0.345 -7.803 0.439 1.00 0.00 H new ATOM 269 N CYS A 20 0.326 -3.371 1.767 1.00 0.00 N ATOM 270 CA CYS A 20 0.182 -2.103 2.462 1.00 0.00 C ATOM 271 C CYS A 20 0.793 -2.248 3.857 1.00 0.00 C ATOM 272 O CYS A 20 0.962 -3.361 4.353 1.00 0.00 O ATOM 273 CB CYS A 20 -1.279 -1.654 2.522 1.00 0.00 C ATOM 274 SG CYS A 20 -1.525 0.160 2.536 1.00 0.00 S ATOM 0 H CYS A 20 -0.480 -3.991 1.839 1.00 0.00 H new ATOM 0 HA CYS A 20 0.711 -1.323 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.808 -2.072 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.738 -2.076 3.416 1.00 0.00 H new ATOM 279 N ARG A 21 1.107 -1.106 4.452 1.00 0.00 N ATOM 280 CA ARG A 21 1.696 -1.092 5.781 1.00 0.00 C ATOM 281 C ARG A 21 1.338 0.207 6.505 1.00 0.00 C ATOM 282 O ARG A 21 2.039 1.210 6.372 1.00 0.00 O ATOM 283 CB ARG A 21 3.218 -1.226 5.710 1.00 0.00 C ATOM 284 CG ARG A 21 3.622 -2.516 4.992 1.00 0.00 C ATOM 285 CD ARG A 21 5.107 -2.819 5.205 1.00 0.00 C ATOM 286 NE ARG A 21 5.316 -3.406 6.548 1.00 0.00 N ATOM 287 CZ ARG A 21 6.520 -3.613 7.098 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.630 -3.282 6.424 1.00 0.00 N ATOM 289 NH2 ARG A 21 6.615 -4.150 8.322 1.00 0.00 N ATOM 0 H ARG A 21 0.965 -0.184 4.039 1.00 0.00 H new ATOM 0 HA ARG A 21 1.294 -1.942 6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.638 -0.367 5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.635 -1.220 6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.021 -3.346 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.415 -2.423 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.459 -3.509 4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.691 -1.905 5.104 1.00 0.00 H new ATOM 0 HE ARG A 21 4.492 -3.669 7.088 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.558 -2.873 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.547 -3.439 6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.770 -4.401 8.836 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.532 -4.307 8.740 1.00 0.00 H new ATOM 303 N SER A 22 0.249 0.148 7.256 1.00 0.00 N ATOM 304 CA SER A 22 -0.210 1.307 8.003 1.00 0.00 C ATOM 305 C SER A 22 -0.849 2.322 7.052 1.00 0.00 C ATOM 306 O SER A 22 -0.850 3.520 7.328 1.00 0.00 O ATOM 307 CB SER A 22 0.940 1.955 8.776 1.00 0.00 C ATOM 308 OG SER A 22 0.638 2.099 10.161 1.00 0.00 O ATOM 0 H SER A 22 -0.330 -0.685 7.364 1.00 0.00 H new ATOM 0 HA SER A 22 -0.956 0.975 8.726 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.840 1.350 8.662 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.158 2.934 8.349 1.00 0.00 H new ATOM 0 HG SER A 22 1.398 2.515 10.620 1.00 0.00 H new ATOM 314 N GLY A 23 -1.375 1.804 5.952 1.00 0.00 N ATOM 315 CA GLY A 23 -2.015 2.650 4.959 1.00 0.00 C ATOM 316 C GLY A 23 -1.015 3.091 3.888 1.00 0.00 C ATOM 317 O GLY A 23 -1.380 3.793 2.945 1.00 0.00 O ATOM 0 H GLY A 23 -1.371 0.809 5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.839 2.110 4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.443 3.527 5.445 1.00 0.00 H new ATOM 321 N LYS A 24 0.225 2.664 4.070 1.00 0.00 N ATOM 322 CA LYS A 24 1.280 3.006 3.131 1.00 0.00 C ATOM 323 C LYS A 24 1.904 1.722 2.580 1.00 0.00 C ATOM 324 O LYS A 24 2.249 0.819 3.342 1.00 0.00 O ATOM 325 CB LYS A 24 2.291 3.950 3.784 1.00 0.00 C ATOM 326 CG LYS A 24 1.627 4.805 4.864 1.00 0.00 C ATOM 327 CD LYS A 24 2.229 6.210 4.900 1.00 0.00 C ATOM 328 CE LYS A 24 3.532 6.228 5.702 1.00 0.00 C ATOM 329 NZ LYS A 24 4.695 6.378 4.800 1.00 0.00 N ATOM 0 H LYS A 24 0.524 2.084 4.854 1.00 0.00 H new ATOM 0 HA LYS A 24 0.871 3.551 2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.104 3.371 4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.733 4.596 3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.556 4.870 4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.750 4.328 5.836 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.419 6.554 3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.515 6.904 5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.513 7.048 6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.626 5.306 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.571 6.388 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.721 5.581 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.612 7.270 4.272 1.00 0.00 H new ATOM 343 N CYS A 25 2.026 1.680 1.262 1.00 0.00 N ATOM 344 CA CYS A 25 2.601 0.521 0.601 1.00 0.00 C ATOM 345 C CYS A 25 3.896 0.147 1.326 1.00 0.00 C ATOM 346 O CYS A 25 4.647 0.996 1.802 1.00 0.00 O ATOM 347 CB CYS A 25 2.837 0.779 -0.889 1.00 0.00 C ATOM 348 SG CYS A 25 1.431 0.339 -1.975 1.00 0.00 S ATOM 0 H CYS A 25 1.737 2.430 0.634 1.00 0.00 H new ATOM 0 HA CYS A 25 1.902 -0.314 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.069 1.835 -1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.714 0.215 -1.207 1.00 0.00 H new ATOM 353 N GLY A 26 4.143 -1.163 1.401 1.00 0.00 N ATOM 354 CA GLY A 26 5.329 -1.677 2.056 1.00 0.00 C ATOM 355 C GLY A 26 6.548 -0.856 1.662 1.00 0.00 C ATOM 356 O GLY A 26 6.888 0.117 2.331 1.00 0.00 O ATOM 357 OXT GLY A 26 7.212 -1.142 0.681 1.00 0.00 O ATOM 0 H GLY A 26 3.531 -1.881 1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.197 -1.648 3.138 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.481 -2.721 1.781 1.00 0.00 H new TER 361 GLY A 26