USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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+ -119:sc= 0.115 (180deg=0) 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+ 145:sc= -0.615 (180deg=-2.61!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 138:sc= -1.72 (180deg=-3.92!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.839! 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 11.602 2.688 -4.355 1.00 0.00 N ATOM 2 CA CYS A 1 10.533 2.361 -3.368 1.00 0.00 C ATOM 3 C CYS A 1 9.527 3.508 -3.302 1.00 0.00 C ATOM 4 O CYS A 1 9.714 4.548 -3.901 1.00 0.00 O ATOM 5 CB CYS A 1 11.161 2.136 -1.989 1.00 0.00 C ATOM 6 SG CYS A 1 11.627 3.720 -1.244 1.00 0.00 S ATOM 0 H1 CYS A 1 11.600 1.979 -5.116 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.425 3.630 -4.759 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.527 2.683 -3.879 1.00 0.00 H new ATOM 0 HA CYS A 1 10.017 1.453 -3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.456 1.615 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.040 1.498 -2.082 1.00 0.00 H new ATOM 13 N LYS A 2 8.453 3.324 -2.583 1.00 0.00 N ATOM 14 CA LYS A 2 7.434 4.399 -2.490 1.00 0.00 C ATOM 15 C LYS A 2 7.129 4.720 -1.028 1.00 0.00 C ATOM 16 O LYS A 2 7.571 4.044 -0.125 1.00 0.00 O ATOM 17 CB LYS A 2 6.155 3.926 -3.171 1.00 0.00 C ATOM 18 CG LYS A 2 6.339 3.976 -4.687 1.00 0.00 C ATOM 19 CD LYS A 2 5.917 5.348 -5.217 1.00 0.00 C ATOM 20 CE LYS A 2 6.390 5.502 -6.664 1.00 0.00 C ATOM 21 NZ LYS A 2 6.549 6.949 -6.985 1.00 0.00 N ATOM 0 H LYS A 2 8.241 2.476 -2.058 1.00 0.00 H new ATOM 0 HA LYS A 2 7.817 5.296 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.916 2.910 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.317 4.557 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.381 3.782 -4.942 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.744 3.195 -5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.833 5.453 -5.164 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.344 6.136 -4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.337 4.981 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.670 5.045 -7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.870 7.053 -7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.636 7.433 -6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.251 7.372 -6.345 1.00 0.00 H new ATOM 35 N GLY A 3 6.356 5.743 -0.793 1.00 0.00 N ATOM 36 CA GLY A 3 5.999 6.107 0.608 1.00 0.00 C ATOM 37 C GLY A 3 4.501 5.886 0.805 1.00 0.00 C ATOM 38 O GLY A 3 3.819 5.410 -0.079 1.00 0.00 O ATOM 0 H GLY A 3 5.955 6.345 -1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.566 5.499 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.257 7.148 0.805 1.00 0.00 H new ATOM 42 N LYS A 4 3.969 6.233 1.946 1.00 0.00 N ATOM 43 CA LYS A 4 2.533 6.049 2.169 1.00 0.00 C ATOM 44 C LYS A 4 1.780 6.919 1.161 1.00 0.00 C ATOM 45 O LYS A 4 2.220 7.990 0.796 1.00 0.00 O ATOM 46 CB LYS A 4 2.226 6.460 3.602 1.00 0.00 C ATOM 47 CG LYS A 4 0.755 6.774 3.742 1.00 0.00 C ATOM 48 CD LYS A 4 0.154 5.953 4.887 1.00 0.00 C ATOM 49 CE LYS A 4 0.107 6.798 6.160 1.00 0.00 C ATOM 50 NZ LYS A 4 -1.302 6.905 6.635 1.00 0.00 N ATOM 0 H LYS A 4 4.482 6.637 2.729 1.00 0.00 H new ATOM 0 HA LYS A 4 2.225 5.013 2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.503 5.658 4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.821 7.332 3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.618 7.838 3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.236 6.549 2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.850 5.622 4.622 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.751 5.057 5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.729 6.346 6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.513 7.791 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.334 7.480 7.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.883 7.355 5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.674 5.955 6.837 1.00 0.00 H new ATOM 64 N GLY A 5 0.661 6.455 0.697 1.00 0.00 N ATOM 65 CA GLY A 5 -0.113 7.234 -0.304 1.00 0.00 C ATOM 66 C GLY A 5 0.048 6.557 -1.660 1.00 0.00 C ATOM 67 O GLY A 5 -0.847 6.556 -2.482 1.00 0.00 O ATOM 0 H GLY A 5 0.245 5.564 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.165 7.276 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.247 8.262 -0.347 1.00 0.00 H new ATOM 71 N ALA A 6 1.184 5.959 -1.888 1.00 0.00 N ATOM 72 CA ALA A 6 1.411 5.256 -3.177 1.00 0.00 C ATOM 73 C ALA A 6 0.575 3.979 -3.179 1.00 0.00 C ATOM 74 O ALA A 6 1.085 2.893 -2.982 1.00 0.00 O ATOM 75 CB ALA A 6 2.889 4.901 -3.318 1.00 0.00 C ATOM 0 H ALA A 6 1.966 5.928 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 6 1.123 5.897 -4.010 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.051 4.386 -4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.486 5.813 -3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.187 4.251 -2.495 1.00 0.00 H new ATOM 81 N LYS A 7 -0.708 4.114 -3.386 1.00 0.00 N ATOM 82 CA LYS A 7 -1.619 2.933 -3.392 1.00 0.00 C ATOM 83 C LYS A 7 -0.905 1.703 -3.952 1.00 0.00 C ATOM 84 O LYS A 7 0.012 1.807 -4.741 1.00 0.00 O ATOM 85 CB LYS A 7 -2.832 3.246 -4.260 1.00 0.00 C ATOM 86 CG LYS A 7 -2.380 3.345 -5.713 1.00 0.00 C ATOM 87 CD LYS A 7 -2.808 4.694 -6.296 1.00 0.00 C ATOM 88 CE LYS A 7 -1.565 5.502 -6.676 1.00 0.00 C ATOM 89 NZ LYS A 7 -0.601 4.623 -7.398 1.00 0.00 N ATOM 0 H LYS A 7 -1.170 5.008 -3.554 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.929 2.722 -2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.586 2.467 -4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.293 4.182 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.297 3.238 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.814 2.532 -6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.437 4.540 -7.173 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.404 5.244 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.846 6.346 -7.306 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.098 5.913 -5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.108 5.175 -8.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.094 4.243 -6.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.115 3.837 -7.845 1.00 0.00 H new ATOM 103 N CYS A 8 -1.325 0.541 -3.545 1.00 0.00 N ATOM 104 CA CYS A 8 -0.681 -0.704 -4.043 1.00 0.00 C ATOM 105 C CYS A 8 -1.799 -1.719 -4.361 1.00 0.00 C ATOM 106 O CYS A 8 -2.966 -1.390 -4.285 1.00 0.00 O ATOM 107 CB CYS A 8 0.319 -1.193 -2.959 1.00 0.00 C ATOM 108 SG CYS A 8 -0.022 -2.879 -2.380 1.00 0.00 S ATOM 0 H CYS A 8 -2.090 0.398 -2.886 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.111 -0.554 -4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.331 -1.152 -3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.287 -0.511 -2.110 1.00 0.00 H new ATOM 113 N SER A 9 -1.475 -2.931 -4.726 1.00 0.00 N ATOM 114 CA SER A 9 -2.557 -3.907 -5.050 1.00 0.00 C ATOM 115 C SER A 9 -2.957 -4.671 -3.791 1.00 0.00 C ATOM 116 O SER A 9 -4.124 -4.859 -3.509 1.00 0.00 O ATOM 117 CB SER A 9 -2.063 -4.888 -6.115 1.00 0.00 C ATOM 118 OG SER A 9 -3.167 -5.331 -6.895 1.00 0.00 O ATOM 0 H SER A 9 -0.522 -3.284 -4.813 1.00 0.00 H new ATOM 0 HA SER A 9 -3.424 -3.368 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.322 -4.407 -6.753 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.572 -5.739 -5.642 1.00 0.00 H new ATOM 0 HG SER A 9 -2.853 -5.958 -7.579 1.00 0.00 H new ATOM 124 N ARG A 10 -2.003 -5.100 -3.029 1.00 0.00 N ATOM 125 CA ARG A 10 -2.327 -5.840 -1.776 1.00 0.00 C ATOM 126 C ARG A 10 -1.040 -6.325 -1.108 1.00 0.00 C ATOM 127 O ARG A 10 -0.942 -6.375 0.103 1.00 0.00 O ATOM 128 CB ARG A 10 -3.212 -7.042 -2.108 1.00 0.00 C ATOM 129 CG ARG A 10 -2.526 -7.899 -3.174 1.00 0.00 C ATOM 130 CD ARG A 10 -3.570 -8.403 -4.169 1.00 0.00 C ATOM 131 NE ARG A 10 -4.300 -9.560 -3.578 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.423 -9.963 -4.106 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.923 -9.344 -5.141 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.054 -10.983 -3.593 1.00 0.00 N ATOM 0 H ARG A 10 -1.008 -4.973 -3.214 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.855 -5.173 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.392 -7.634 -1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.184 -6.704 -2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.766 -7.315 -3.692 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.017 -8.742 -2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.270 -7.604 -4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.087 -8.701 -5.100 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.921 -10.037 -2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.435 -8.542 -5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.801 -9.663 -5.551 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.669 -11.464 -2.780 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.932 -11.299 -4.005 1.00 0.00 H new ATOM 148 N LEU A 11 -0.054 -6.688 -1.878 1.00 0.00 N ATOM 149 CA LEU A 11 1.215 -7.172 -1.270 1.00 0.00 C ATOM 150 C LEU A 11 2.393 -6.857 -2.193 1.00 0.00 C ATOM 151 O LEU A 11 3.427 -7.491 -2.127 1.00 0.00 O ATOM 152 CB LEU A 11 1.128 -8.683 -1.049 1.00 0.00 C ATOM 153 CG LEU A 11 0.572 -8.960 0.348 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.798 -9.626 0.229 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.527 -9.888 1.103 1.00 0.00 C ATOM 0 H LEU A 11 -0.071 -6.671 -2.898 1.00 0.00 H new ATOM 0 HA LEU A 11 1.368 -6.669 -0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.486 -9.136 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.114 -9.135 -1.156 1.00 0.00 H new ATOM 0 HG LEU A 11 0.473 -8.021 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.194 -9.823 1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.478 -8.965 -0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.700 -10.565 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.131 -10.086 2.099 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.627 -10.827 0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.504 -9.413 1.189 1.00 0.00 H new ATOM 167 N MET A 12 2.255 -5.880 -3.048 1.00 0.00 N ATOM 168 CA MET A 12 3.382 -5.537 -3.959 1.00 0.00 C ATOM 169 C MET A 12 4.599 -5.136 -3.122 1.00 0.00 C ATOM 170 O MET A 12 5.713 -5.093 -3.604 1.00 0.00 O ATOM 171 CB MET A 12 2.977 -4.375 -4.868 1.00 0.00 C ATOM 172 CG MET A 12 1.763 -4.781 -5.705 1.00 0.00 C ATOM 173 SD MET A 12 2.235 -6.094 -6.858 1.00 0.00 S ATOM 174 CE MET A 12 1.713 -7.492 -5.835 1.00 0.00 C ATOM 0 H MET A 12 1.417 -5.309 -3.154 1.00 0.00 H new ATOM 0 HA MET A 12 3.629 -6.401 -4.576 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.741 -3.496 -4.269 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.807 -4.103 -5.520 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.959 -5.125 -5.055 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.382 -3.920 -6.254 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.211 -8.232 -6.459 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.586 -7.945 -5.365 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.027 -7.142 -5.064 1.00 0.00 H new ATOM 184 N TYR A 13 4.392 -4.844 -1.866 1.00 0.00 N ATOM 185 CA TYR A 13 5.530 -4.448 -0.989 1.00 0.00 C ATOM 186 C TYR A 13 6.342 -3.346 -1.672 1.00 0.00 C ATOM 187 O TYR A 13 7.555 -3.400 -1.727 1.00 0.00 O ATOM 188 CB TYR A 13 6.424 -5.662 -0.733 1.00 0.00 C ATOM 189 CG TYR A 13 5.905 -6.422 0.463 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.532 -6.662 0.596 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.795 -6.886 1.438 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.050 -7.364 1.706 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.314 -7.587 2.548 1.00 0.00 C ATOM 194 CZ TYR A 13 4.941 -7.828 2.683 1.00 0.00 C ATOM 195 OH TYR A 13 4.464 -8.519 3.778 1.00 0.00 O ATOM 0 H TYR A 13 3.480 -4.863 -1.409 1.00 0.00 H new ATOM 0 HA TYR A 13 5.145 -4.077 -0.039 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.439 -6.308 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.451 -5.341 -0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.846 -6.305 -0.158 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.854 -6.703 1.333 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.991 -7.548 1.810 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.001 -7.943 3.301 1.00 0.00 H new ATOM 0 HH TYR A 13 5.213 -8.770 4.358 1.00 0.00 H new ATOM 205 N ASP A 14 5.684 -2.341 -2.186 1.00 0.00 N ATOM 206 CA ASP A 14 6.420 -1.233 -2.854 1.00 0.00 C ATOM 207 C ASP A 14 6.651 -0.110 -1.845 1.00 0.00 C ATOM 208 O ASP A 14 7.519 0.723 -2.016 1.00 0.00 O ATOM 209 CB ASP A 14 5.600 -0.700 -4.031 1.00 0.00 C ATOM 210 CG ASP A 14 4.893 -1.862 -4.730 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.528 -2.886 -4.924 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.727 -1.709 -5.059 1.00 0.00 O ATOM 0 H ASP A 14 4.669 -2.241 -2.171 1.00 0.00 H new ATOM 0 HA ASP A 14 7.376 -1.602 -3.224 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.867 0.026 -3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.250 -0.180 -4.735 1.00 0.00 H new ATOM 217 N CYS A 15 5.891 -0.089 -0.787 1.00 0.00 N ATOM 218 CA CYS A 15 6.087 0.978 0.237 1.00 0.00 C ATOM 219 C CYS A 15 7.465 0.815 0.844 1.00 0.00 C ATOM 220 O CYS A 15 7.838 -0.230 1.341 1.00 0.00 O ATOM 221 CB CYS A 15 5.023 0.888 1.334 1.00 0.00 C ATOM 222 SG CYS A 15 3.436 0.361 0.631 1.00 0.00 S ATOM 0 H CYS A 15 5.148 -0.758 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 15 5.995 1.954 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.341 0.182 2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.909 1.857 1.820 1.00 0.00 H new ATOM 227 N CYS A 16 8.218 1.857 0.782 1.00 0.00 N ATOM 228 CA CYS A 16 9.594 1.845 1.316 1.00 0.00 C ATOM 229 C CYS A 16 9.617 1.307 2.752 1.00 0.00 C ATOM 230 O CYS A 16 10.374 0.412 3.072 1.00 0.00 O ATOM 231 CB CYS A 16 10.109 3.274 1.292 1.00 0.00 C ATOM 232 SG CYS A 16 11.820 3.277 0.715 1.00 0.00 S ATOM 0 H CYS A 16 7.931 2.746 0.371 1.00 0.00 H new ATOM 0 HA CYS A 16 10.223 1.195 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.490 3.886 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.047 3.712 2.288 1.00 0.00 H new ATOM 237 N THR A 17 8.811 1.850 3.621 1.00 0.00 N ATOM 238 CA THR A 17 8.817 1.368 5.034 1.00 0.00 C ATOM 239 C THR A 17 7.472 0.744 5.383 1.00 0.00 C ATOM 240 O THR A 17 7.375 -0.423 5.710 1.00 0.00 O ATOM 241 CB THR A 17 9.095 2.546 5.971 1.00 0.00 C ATOM 242 OG1 THR A 17 7.876 3.211 6.275 1.00 0.00 O ATOM 243 CG2 THR A 17 10.054 3.523 5.290 1.00 0.00 C ATOM 0 H THR A 17 8.152 2.602 3.418 1.00 0.00 H new ATOM 0 HA THR A 17 9.596 0.614 5.150 1.00 0.00 H new ATOM 0 HB THR A 17 9.545 2.178 6.893 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.055 3.964 6.876 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.252 4.362 5.957 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.990 3.013 5.060 1.00 0.00 H new ATOM 0 HG23 THR A 17 9.604 3.891 4.368 1.00 0.00 H new ATOM 251 N GLY A 18 6.440 1.518 5.323 1.00 0.00 N ATOM 252 CA GLY A 18 5.086 0.997 5.657 1.00 0.00 C ATOM 253 C GLY A 18 4.700 -0.113 4.679 1.00 0.00 C ATOM 254 O GLY A 18 5.535 -0.676 3.997 1.00 0.00 O ATOM 0 H GLY A 18 6.469 2.502 5.055 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.076 0.614 6.678 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.355 1.804 5.612 1.00 0.00 H new ATOM 258 N SER A 19 3.437 -0.429 4.605 1.00 0.00 N ATOM 259 CA SER A 19 2.983 -1.498 3.671 1.00 0.00 C ATOM 260 C SER A 19 1.618 -1.109 3.100 1.00 0.00 C ATOM 261 O SER A 19 1.024 -0.132 3.507 1.00 0.00 O ATOM 262 CB SER A 19 2.863 -2.821 4.426 1.00 0.00 C ATOM 263 OG SER A 19 3.654 -3.806 3.776 1.00 0.00 O ATOM 0 H SER A 19 2.697 0.009 5.153 1.00 0.00 H new ATOM 0 HA SER A 19 3.704 -1.612 2.862 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.193 -2.696 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.821 -3.140 4.461 1.00 0.00 H new ATOM 0 HG SER A 19 3.581 -4.656 4.259 1.00 0.00 H new ATOM 269 N CYS A 20 1.111 -1.863 2.162 1.00 0.00 N ATOM 270 CA CYS A 20 -0.217 -1.514 1.581 1.00 0.00 C ATOM 271 C CYS A 20 -1.267 -1.489 2.694 1.00 0.00 C ATOM 272 O CYS A 20 -1.872 -2.496 3.007 1.00 0.00 O ATOM 273 CB CYS A 20 -0.631 -2.557 0.543 1.00 0.00 C ATOM 274 SG CYS A 20 0.771 -2.952 -0.526 1.00 0.00 S ATOM 0 H CYS A 20 1.554 -2.697 1.776 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.145 -0.536 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.984 -3.459 1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.460 -2.178 -0.055 1.00 0.00 H new ATOM 279 N ARG A 21 -1.497 -0.354 3.289 1.00 0.00 N ATOM 280 CA ARG A 21 -2.517 -0.283 4.372 1.00 0.00 C ATOM 281 C ARG A 21 -3.839 0.215 3.792 1.00 0.00 C ATOM 282 O ARG A 21 -3.918 1.286 3.223 1.00 0.00 O ATOM 283 CB ARG A 21 -2.048 0.675 5.465 1.00 0.00 C ATOM 284 CG ARG A 21 -3.047 0.649 6.624 1.00 0.00 C ATOM 285 CD ARG A 21 -2.831 1.875 7.513 1.00 0.00 C ATOM 286 NE ARG A 21 -2.032 1.484 8.709 1.00 0.00 N ATOM 287 CZ ARG A 21 -1.474 2.400 9.451 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.604 3.664 9.146 1.00 0.00 N ATOM 289 NH2 ARG A 21 -0.780 2.054 10.501 1.00 0.00 N ATOM 0 H ARG A 21 -1.026 0.525 3.074 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.655 -1.276 4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.058 0.386 5.817 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.962 1.686 5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.067 0.641 6.239 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.920 -0.263 7.207 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.313 2.656 6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.791 2.287 7.822 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.921 0.498 8.948 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.144 3.938 8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.166 4.377 9.729 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.675 1.068 10.740 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.343 2.770 11.082 1.00 0.00 H new ATOM 303 N SER A 22 -4.877 -0.556 3.933 1.00 0.00 N ATOM 304 CA SER A 22 -6.200 -0.134 3.391 1.00 0.00 C ATOM 305 C SER A 22 -6.083 0.099 1.881 1.00 0.00 C ATOM 306 O SER A 22 -6.777 0.921 1.316 1.00 0.00 O ATOM 307 CB SER A 22 -6.640 1.161 4.075 1.00 0.00 C ATOM 308 OG SER A 22 -8.059 1.223 4.094 1.00 0.00 O ATOM 0 H SER A 22 -4.869 -1.462 4.401 1.00 0.00 H new ATOM 0 HA SER A 22 -6.937 -0.914 3.581 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.249 1.200 5.092 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.234 2.022 3.544 1.00 0.00 H new ATOM 0 HG SER A 22 -8.344 2.051 4.533 1.00 0.00 H new ATOM 314 N GLY A 23 -5.213 -0.620 1.224 1.00 0.00 N ATOM 315 CA GLY A 23 -5.054 -0.444 -0.249 1.00 0.00 C ATOM 316 C GLY A 23 -4.083 0.707 -0.528 1.00 0.00 C ATOM 317 O GLY A 23 -3.655 0.913 -1.646 1.00 0.00 O ATOM 0 H GLY A 23 -4.605 -1.323 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.680 -1.365 -0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.021 -0.236 -0.707 1.00 0.00 H new ATOM 321 N LYS A 24 -3.734 1.458 0.480 1.00 0.00 N ATOM 322 CA LYS A 24 -2.793 2.593 0.276 1.00 0.00 C ATOM 323 C LYS A 24 -1.448 2.265 0.924 1.00 0.00 C ATOM 324 O LYS A 24 -1.385 1.678 1.983 1.00 0.00 O ATOM 325 CB LYS A 24 -3.366 3.859 0.907 1.00 0.00 C ATOM 326 CG LYS A 24 -4.700 4.187 0.244 1.00 0.00 C ATOM 327 CD LYS A 24 -5.563 5.012 1.200 1.00 0.00 C ATOM 328 CE LYS A 24 -6.813 4.216 1.581 1.00 0.00 C ATOM 329 NZ LYS A 24 -8.008 5.101 1.499 1.00 0.00 N ATOM 0 H LYS A 24 -4.061 1.333 1.438 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.653 2.755 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.504 3.716 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.670 4.689 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.531 4.741 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.218 3.267 -0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.993 5.264 2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.848 5.952 0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.932 3.363 0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.710 3.818 2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.858 4.561 1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.893 5.901 2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.108 5.460 0.528 1.00 0.00 H new ATOM 343 N CYS A 25 -0.374 2.641 0.294 1.00 0.00 N ATOM 344 CA CYS A 25 0.968 2.347 0.875 1.00 0.00 C ATOM 345 C CYS A 25 1.041 2.916 2.288 1.00 0.00 C ATOM 346 O CYS A 25 0.230 3.734 2.677 1.00 0.00 O ATOM 347 CB CYS A 25 2.063 2.995 0.026 1.00 0.00 C ATOM 348 SG CYS A 25 3.029 1.715 -0.814 1.00 0.00 S ATOM 0 H CYS A 25 -0.364 3.138 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 25 1.116 1.267 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.617 3.667 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.715 3.600 0.657 1.00 0.00 H new HETATM 353 N NH2 A 26 2.000 2.524 3.072 1.00 0.00 N TER 355 NH2 A 26