USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 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+ -141:sc= 0.23 (180deg=0.00613) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= 0.405 (180deg=0.247) 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 67:sc= -0.312 USER MOD Single : A 12 MET CE :methyl 175:sc= 0 (180deg=-0.0119) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -54:sc= 0.762 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.147 USER MOD Single : A 24 LYS NZ :NH3+ -163:sc= -0.0298 (180deg=-0.293) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.752 27.769 -3.148 1.00 0.00 N ATOM 2 CA CYS A 1 15.139 26.726 -4.138 1.00 0.00 C ATOM 3 C CYS A 1 13.976 26.467 -5.111 1.00 0.00 C ATOM 4 O CYS A 1 12.960 27.131 -5.041 1.00 0.00 O ATOM 5 CB CYS A 1 15.510 25.436 -3.383 1.00 0.00 C ATOM 6 SG CYS A 1 14.331 24.748 -2.193 1.00 0.00 S ATOM 0 H1 CYS A 1 15.564 28.392 -2.965 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.963 28.331 -3.526 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.459 27.313 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 1 15.998 27.065 -4.717 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.714 24.666 -4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.444 25.622 -2.852 1.00 0.00 H new ATOM 13 N LYS A 2 14.160 25.512 -5.990 1.00 0.00 N ATOM 14 CA LYS A 2 13.106 25.161 -6.996 1.00 0.00 C ATOM 15 C LYS A 2 12.435 23.816 -6.689 1.00 0.00 C ATOM 16 O LYS A 2 13.063 22.885 -6.224 1.00 0.00 O ATOM 17 CB LYS A 2 13.754 25.116 -8.398 1.00 0.00 C ATOM 18 CG LYS A 2 13.664 26.499 -9.073 1.00 0.00 C ATOM 19 CD LYS A 2 14.334 26.435 -10.468 1.00 0.00 C ATOM 20 CE LYS A 2 14.845 27.834 -10.869 1.00 0.00 C ATOM 21 NZ LYS A 2 13.746 28.611 -11.507 1.00 0.00 N ATOM 0 H LYS A 2 15.010 24.951 -6.055 1.00 0.00 H new ATOM 0 HA LYS A 2 12.328 25.923 -6.955 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.797 24.812 -8.314 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.253 24.370 -9.014 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.621 26.801 -9.172 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.156 27.250 -8.455 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.162 25.727 -10.451 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.620 26.073 -11.208 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.213 28.362 -9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.684 27.741 -11.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.970 29.626 -11.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.644 28.317 -12.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.855 28.433 -11.000 1.00 0.00 H new ATOM 35 N GLY A 3 11.157 23.775 -6.970 1.00 0.00 N ATOM 36 CA GLY A 3 10.334 22.547 -6.739 1.00 0.00 C ATOM 37 C GLY A 3 10.277 21.671 -7.996 1.00 0.00 C ATOM 38 O GLY A 3 10.880 21.984 -9.005 1.00 0.00 O ATOM 0 H GLY A 3 10.637 24.561 -7.360 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.755 21.974 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.324 22.833 -6.446 1.00 0.00 H new ATOM 42 N LYS A 4 9.543 20.592 -7.891 1.00 0.00 N ATOM 43 CA LYS A 4 9.398 19.642 -9.040 1.00 0.00 C ATOM 44 C LYS A 4 8.834 20.310 -10.309 1.00 0.00 C ATOM 45 O LYS A 4 7.890 21.073 -10.245 1.00 0.00 O ATOM 46 CB LYS A 4 8.473 18.473 -8.605 1.00 0.00 C ATOM 47 CG LYS A 4 7.112 18.988 -8.065 1.00 0.00 C ATOM 48 CD LYS A 4 6.287 17.791 -7.544 1.00 0.00 C ATOM 49 CE LYS A 4 5.036 18.307 -6.816 1.00 0.00 C ATOM 50 NZ LYS A 4 4.218 17.153 -6.342 1.00 0.00 N ATOM 0 H LYS A 4 9.032 20.325 -7.050 1.00 0.00 H new ATOM 0 HA LYS A 4 10.393 19.280 -9.297 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.301 17.810 -9.453 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.970 17.883 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.274 19.709 -7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.566 19.505 -8.854 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.998 17.147 -8.374 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.891 17.187 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.327 18.931 -5.971 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.446 18.933 -7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.372 17.506 -5.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.929 16.575 -7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.782 16.573 -5.689 1.00 0.00 H new ATOM 64 N GLY A 5 9.448 19.997 -11.424 1.00 0.00 N ATOM 65 CA GLY A 5 9.020 20.560 -12.741 1.00 0.00 C ATOM 66 C GLY A 5 9.335 22.053 -12.880 1.00 0.00 C ATOM 67 O GLY A 5 8.816 22.702 -13.769 1.00 0.00 O ATOM 0 H GLY A 5 10.244 19.362 -11.476 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.515 20.013 -13.543 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.948 20.407 -12.865 1.00 0.00 H new ATOM 71 N ALA A 6 10.173 22.557 -12.007 1.00 0.00 N ATOM 72 CA ALA A 6 10.538 24.005 -12.067 1.00 0.00 C ATOM 73 C ALA A 6 11.587 24.235 -13.158 1.00 0.00 C ATOM 74 O ALA A 6 12.318 23.333 -13.516 1.00 0.00 O ATOM 75 CB ALA A 6 11.095 24.430 -10.711 1.00 0.00 C ATOM 0 H ALA A 6 10.619 22.028 -11.257 1.00 0.00 H new ATOM 0 HA ALA A 6 9.654 24.597 -12.304 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.365 25.486 -10.743 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.339 24.272 -9.942 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.979 23.836 -10.479 1.00 0.00 H new ATOM 81 N LYS A 7 11.621 25.447 -13.647 1.00 0.00 N ATOM 82 CA LYS A 7 12.589 25.827 -14.720 1.00 0.00 C ATOM 83 C LYS A 7 14.006 25.921 -14.131 1.00 0.00 C ATOM 84 O LYS A 7 14.495 26.984 -13.801 1.00 0.00 O ATOM 85 CB LYS A 7 12.125 27.183 -15.319 1.00 0.00 C ATOM 86 CG LYS A 7 11.160 26.939 -16.510 1.00 0.00 C ATOM 87 CD LYS A 7 9.880 26.201 -16.042 1.00 0.00 C ATOM 88 CE LYS A 7 8.905 26.062 -17.224 1.00 0.00 C ATOM 89 NZ LYS A 7 7.807 25.122 -16.863 1.00 0.00 N ATOM 0 H LYS A 7 11.008 26.203 -13.343 1.00 0.00 H new ATOM 0 HA LYS A 7 12.616 25.077 -15.510 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.626 27.776 -14.553 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.990 27.756 -15.653 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.889 27.892 -16.965 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.664 26.351 -17.277 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.138 25.216 -15.652 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.407 26.752 -15.229 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.492 27.037 -17.483 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.435 25.696 -18.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.150 25.031 -17.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.209 24.190 -16.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.294 25.488 -16.036 1.00 0.00 H new ATOM 103 N CYS A 8 14.619 24.769 -14.024 1.00 0.00 N ATOM 104 CA CYS A 8 16.004 24.658 -13.472 1.00 0.00 C ATOM 105 C CYS A 8 17.065 25.006 -14.529 1.00 0.00 C ATOM 106 O CYS A 8 16.758 25.604 -15.542 1.00 0.00 O ATOM 107 CB CYS A 8 16.192 23.232 -12.976 1.00 0.00 C ATOM 108 SG CYS A 8 16.694 21.961 -14.160 1.00 0.00 S ATOM 0 H CYS A 8 14.207 23.879 -14.303 1.00 0.00 H new ATOM 0 HA CYS A 8 16.130 25.369 -12.656 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.936 23.254 -12.180 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.252 22.912 -12.526 1.00 0.00 H new ATOM 113 N SER A 9 18.286 24.619 -14.253 1.00 0.00 N ATOM 114 CA SER A 9 19.422 24.888 -15.194 1.00 0.00 C ATOM 115 C SER A 9 20.580 23.932 -14.879 1.00 0.00 C ATOM 116 O SER A 9 20.858 23.657 -13.726 1.00 0.00 O ATOM 117 CB SER A 9 19.931 26.361 -15.051 1.00 0.00 C ATOM 118 OG SER A 9 19.086 27.011 -14.110 1.00 0.00 O ATOM 0 H SER A 9 18.549 24.120 -13.403 1.00 0.00 H new ATOM 0 HA SER A 9 19.067 24.735 -16.213 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.967 26.378 -14.713 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.901 26.873 -16.013 1.00 0.00 H new ATOM 0 HG SER A 9 19.220 26.617 -13.223 1.00 0.00 H new ATOM 124 N ARG A 10 21.221 23.452 -15.915 1.00 0.00 N ATOM 125 CA ARG A 10 22.372 22.510 -15.730 1.00 0.00 C ATOM 126 C ARG A 10 23.549 23.233 -15.055 1.00 0.00 C ATOM 127 O ARG A 10 24.382 22.615 -14.421 1.00 0.00 O ATOM 128 CB ARG A 10 22.813 21.970 -17.112 1.00 0.00 C ATOM 129 CG ARG A 10 22.273 20.535 -17.318 1.00 0.00 C ATOM 130 CD ARG A 10 23.333 19.499 -16.916 1.00 0.00 C ATOM 131 NE ARG A 10 22.841 18.155 -17.348 1.00 0.00 N ATOM 132 CZ ARG A 10 23.582 17.083 -17.226 1.00 0.00 C ATOM 133 NH1 ARG A 10 24.783 17.158 -16.717 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.082 15.946 -17.627 1.00 0.00 N ATOM 0 H ARG A 10 20.997 23.672 -16.886 1.00 0.00 H new ATOM 0 HA ARG A 10 22.060 21.682 -15.093 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.442 22.623 -17.902 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.901 21.971 -17.182 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.371 20.391 -16.723 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.993 20.392 -18.362 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.289 19.726 -17.388 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.497 19.518 -15.839 1.00 0.00 H new ATOM 0 HE ARG A 10 21.906 18.071 -17.747 1.00 0.00 H new ATOM 0 HH11 ARG A 10 25.152 18.058 -16.410 1.00 0.00 H new ATOM 0 HH12 ARG A 10 25.352 16.316 -16.626 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.142 15.913 -18.021 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.632 15.091 -17.547 1.00 0.00 H new ATOM 148 N LEU A 11 23.566 24.530 -15.223 1.00 0.00 N ATOM 149 CA LEU A 11 24.642 25.384 -14.632 1.00 0.00 C ATOM 150 C LEU A 11 24.185 25.960 -13.291 1.00 0.00 C ATOM 151 O LEU A 11 24.979 26.497 -12.543 1.00 0.00 O ATOM 152 CB LEU A 11 24.980 26.528 -15.625 1.00 0.00 C ATOM 153 CG LEU A 11 23.699 27.338 -16.021 1.00 0.00 C ATOM 154 CD1 LEU A 11 24.047 28.839 -16.120 1.00 0.00 C ATOM 155 CD2 LEU A 11 23.167 26.861 -17.393 1.00 0.00 C ATOM 0 H LEU A 11 22.865 25.044 -15.756 1.00 0.00 H new ATOM 0 HA LEU A 11 25.532 24.780 -14.456 1.00 0.00 H new ATOM 0 HB2 LEU A 11 25.712 27.199 -15.174 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.440 26.110 -16.521 1.00 0.00 H new ATOM 0 HG LEU A 11 22.936 27.178 -15.259 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.155 29.402 -16.396 1.00 0.00 H new ATOM 0 HD12 LEU A 11 24.415 29.191 -15.157 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.817 28.985 -16.878 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.277 27.432 -17.656 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.933 27.013 -18.153 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.916 25.802 -17.338 1.00 0.00 H new ATOM 167 N MET A 12 22.909 25.823 -13.039 1.00 0.00 N ATOM 168 CA MET A 12 22.306 26.328 -11.779 1.00 0.00 C ATOM 169 C MET A 12 21.238 25.331 -11.327 1.00 0.00 C ATOM 170 O MET A 12 20.087 25.422 -11.713 1.00 0.00 O ATOM 171 CB MET A 12 21.675 27.721 -12.031 1.00 0.00 C ATOM 172 CG MET A 12 22.762 28.774 -12.293 1.00 0.00 C ATOM 173 SD MET A 12 22.261 30.510 -12.159 1.00 0.00 S ATOM 174 CE MET A 12 21.531 30.698 -13.805 1.00 0.00 C ATOM 0 H MET A 12 22.248 25.371 -13.671 1.00 0.00 H new ATOM 0 HA MET A 12 23.065 26.429 -11.003 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.999 27.670 -12.885 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.077 28.016 -11.168 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.580 28.601 -11.593 1.00 0.00 H new ATOM 0 HG3 MET A 12 23.160 28.611 -13.295 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.079 31.686 -13.892 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.307 30.586 -14.562 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.767 29.935 -13.953 1.00 0.00 H new ATOM 184 N TYR A 13 21.693 24.403 -10.524 1.00 0.00 N ATOM 185 CA TYR A 13 20.821 23.327 -9.947 1.00 0.00 C ATOM 186 C TYR A 13 20.063 23.939 -8.752 1.00 0.00 C ATOM 187 O TYR A 13 20.202 23.534 -7.613 1.00 0.00 O ATOM 188 CB TYR A 13 21.713 22.137 -9.482 1.00 0.00 C ATOM 189 CG TYR A 13 21.887 21.092 -10.597 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.540 21.386 -11.778 1.00 0.00 C ATOM 191 CD2 TYR A 13 21.377 19.816 -10.416 1.00 0.00 C ATOM 192 CE1 TYR A 13 22.678 20.419 -12.755 1.00 0.00 C ATOM 193 CE2 TYR A 13 21.517 18.855 -11.395 1.00 0.00 C ATOM 194 CZ TYR A 13 22.169 19.150 -12.572 1.00 0.00 C ATOM 195 OH TYR A 13 22.313 18.197 -13.560 1.00 0.00 O ATOM 0 H TYR A 13 22.669 24.343 -10.233 1.00 0.00 H new ATOM 0 HA TYR A 13 20.112 22.952 -10.685 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.690 22.511 -9.177 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.265 21.666 -8.607 1.00 0.00 H new ATOM 0 HD1 TYR A 13 22.944 22.375 -11.938 1.00 0.00 H new ATOM 0 HD2 TYR A 13 20.864 19.572 -9.498 1.00 0.00 H new ATOM 0 HE1 TYR A 13 23.191 20.660 -13.674 1.00 0.00 H new ATOM 0 HE2 TYR A 13 21.113 17.866 -11.238 1.00 0.00 H new ATOM 0 HH TYR A 13 21.898 17.358 -13.269 1.00 0.00 H new ATOM 205 N ASP A 14 19.269 24.921 -9.087 1.00 0.00 N ATOM 206 CA ASP A 14 18.441 25.657 -8.088 1.00 0.00 C ATOM 207 C ASP A 14 17.478 24.740 -7.332 1.00 0.00 C ATOM 208 O ASP A 14 17.053 25.072 -6.243 1.00 0.00 O ATOM 209 CB ASP A 14 17.671 26.728 -8.819 1.00 0.00 C ATOM 210 CG ASP A 14 17.256 27.852 -7.852 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.236 27.671 -7.207 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.986 28.829 -7.814 1.00 0.00 O ATOM 0 H ASP A 14 19.157 25.254 -10.045 1.00 0.00 H new ATOM 0 HA ASP A 14 19.104 26.091 -7.340 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.282 27.139 -9.622 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.785 26.294 -9.283 1.00 0.00 H new ATOM 217 N CYS A 15 17.167 23.618 -7.937 1.00 0.00 N ATOM 218 CA CYS A 15 16.237 22.637 -7.307 1.00 0.00 C ATOM 219 C CYS A 15 16.686 22.303 -5.883 1.00 0.00 C ATOM 220 O CYS A 15 17.859 22.118 -5.622 1.00 0.00 O ATOM 221 CB CYS A 15 16.209 21.376 -8.170 1.00 0.00 C ATOM 222 SG CYS A 15 16.163 21.602 -9.964 1.00 0.00 S ATOM 0 H CYS A 15 17.524 23.340 -8.851 1.00 0.00 H new ATOM 0 HA CYS A 15 15.237 23.066 -7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.089 20.781 -7.927 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.338 20.788 -7.881 1.00 0.00 H new ATOM 227 N CYS A 16 15.712 22.239 -5.014 1.00 0.00 N ATOM 228 CA CYS A 16 15.951 21.931 -3.576 1.00 0.00 C ATOM 229 C CYS A 16 16.749 20.641 -3.397 1.00 0.00 C ATOM 230 O CYS A 16 17.682 20.581 -2.621 1.00 0.00 O ATOM 231 CB CYS A 16 14.585 21.833 -2.908 1.00 0.00 C ATOM 232 SG CYS A 16 13.463 23.224 -3.195 1.00 0.00 S ATOM 0 H CYS A 16 14.732 22.392 -5.251 1.00 0.00 H new ATOM 0 HA CYS A 16 16.550 22.718 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.098 20.921 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.734 21.727 -1.833 1.00 0.00 H new ATOM 237 N THR A 17 16.331 19.654 -4.143 1.00 0.00 N ATOM 238 CA THR A 17 16.993 18.310 -4.102 1.00 0.00 C ATOM 239 C THR A 17 17.800 18.030 -5.384 1.00 0.00 C ATOM 240 O THR A 17 17.894 16.906 -5.839 1.00 0.00 O ATOM 241 CB THR A 17 15.859 17.266 -3.870 1.00 0.00 C ATOM 242 OG1 THR A 17 16.517 16.018 -3.698 1.00 0.00 O ATOM 243 CG2 THR A 17 14.950 17.084 -5.110 1.00 0.00 C ATOM 0 H THR A 17 15.546 19.720 -4.791 1.00 0.00 H new ATOM 0 HA THR A 17 17.725 18.259 -3.296 1.00 0.00 H new ATOM 0 HB THR A 17 15.248 17.596 -3.030 1.00 0.00 H new ATOM 0 HG1 THR A 17 17.106 15.851 -4.463 1.00 0.00 H new ATOM 0 HG21 THR A 17 14.179 16.346 -4.891 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.481 18.036 -5.360 1.00 0.00 H new ATOM 0 HG23 THR A 17 15.550 16.742 -5.954 1.00 0.00 H new ATOM 251 N GLY A 18 18.362 19.091 -5.910 1.00 0.00 N ATOM 252 CA GLY A 18 19.194 19.041 -7.163 1.00 0.00 C ATOM 253 C GLY A 18 18.638 18.047 -8.198 1.00 0.00 C ATOM 254 O GLY A 18 19.365 17.266 -8.781 1.00 0.00 O ATOM 0 H GLY A 18 18.277 20.025 -5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.238 20.036 -7.606 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.216 18.761 -6.906 1.00 0.00 H new ATOM 258 N SER A 19 17.347 18.131 -8.376 1.00 0.00 N ATOM 259 CA SER A 19 16.608 17.248 -9.332 1.00 0.00 C ATOM 260 C SER A 19 16.716 17.683 -10.798 1.00 0.00 C ATOM 261 O SER A 19 16.369 16.922 -11.677 1.00 0.00 O ATOM 262 CB SER A 19 15.143 17.240 -8.904 1.00 0.00 C ATOM 263 OG SER A 19 14.889 15.919 -8.445 1.00 0.00 O ATOM 0 H SER A 19 16.753 18.797 -7.882 1.00 0.00 H new ATOM 0 HA SER A 19 17.059 16.257 -9.290 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.960 17.971 -8.116 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.489 17.499 -9.737 1.00 0.00 H new ATOM 0 HG SER A 19 13.957 15.848 -8.152 1.00 0.00 H new ATOM 269 N CYS A 20 17.185 18.887 -10.996 1.00 0.00 N ATOM 270 CA CYS A 20 17.360 19.486 -12.357 1.00 0.00 C ATOM 271 C CYS A 20 17.627 18.507 -13.505 1.00 0.00 C ATOM 272 O CYS A 20 18.485 17.648 -13.422 1.00 0.00 O ATOM 273 CB CYS A 20 18.508 20.498 -12.307 1.00 0.00 C ATOM 274 SG CYS A 20 18.633 21.632 -13.709 1.00 0.00 S ATOM 0 H CYS A 20 17.466 19.507 -10.237 1.00 0.00 H new ATOM 0 HA CYS A 20 16.395 19.938 -12.587 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.405 21.089 -11.397 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.446 19.949 -12.226 1.00 0.00 H new ATOM 279 N ARG A 21 16.853 18.699 -14.540 1.00 0.00 N ATOM 280 CA ARG A 21 16.944 17.859 -15.766 1.00 0.00 C ATOM 281 C ARG A 21 17.142 18.829 -16.930 1.00 0.00 C ATOM 282 O ARG A 21 16.296 18.994 -17.789 1.00 0.00 O ATOM 283 CB ARG A 21 15.631 17.033 -15.961 1.00 0.00 C ATOM 284 CG ARG A 21 15.278 16.215 -14.696 1.00 0.00 C ATOM 285 CD ARG A 21 16.290 15.079 -14.464 1.00 0.00 C ATOM 286 NE ARG A 21 16.103 14.599 -13.058 1.00 0.00 N ATOM 287 CZ ARG A 21 17.069 14.027 -12.382 1.00 0.00 C ATOM 288 NH1 ARG A 21 18.247 13.846 -12.918 1.00 0.00 N ATOM 289 NH2 ARG A 21 16.815 13.649 -11.160 1.00 0.00 N ATOM 0 H ARG A 21 16.140 19.427 -14.585 1.00 0.00 H new ATOM 0 HA ARG A 21 17.765 17.145 -15.699 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.809 17.707 -16.200 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.747 16.359 -16.810 1.00 0.00 H new ATOM 0 HG2 ARG A 21 15.262 16.873 -13.827 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.276 15.797 -14.798 1.00 0.00 H new ATOM 0 HD2 ARG A 21 16.126 14.267 -15.173 1.00 0.00 H new ATOM 0 HD3 ARG A 21 17.309 15.434 -14.617 1.00 0.00 H new ATOM 0 HE ARG A 21 15.194 14.721 -12.612 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.424 14.151 -13.875 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.989 13.399 -12.379 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.889 13.802 -10.761 1.00 0.00 H new ATOM 0 HH22 ARG A 21 17.542 13.200 -10.603 1.00 0.00 H new ATOM 303 N SER A 22 18.289 19.461 -16.872 1.00 0.00 N ATOM 304 CA SER A 22 18.722 20.454 -17.908 1.00 0.00 C ATOM 305 C SER A 22 17.623 21.467 -18.239 1.00 0.00 C ATOM 306 O SER A 22 17.487 21.919 -19.360 1.00 0.00 O ATOM 307 CB SER A 22 19.144 19.677 -19.183 1.00 0.00 C ATOM 308 OG SER A 22 20.038 18.676 -18.713 1.00 0.00 O ATOM 0 H SER A 22 18.967 19.325 -16.122 1.00 0.00 H new ATOM 0 HA SER A 22 19.561 21.027 -17.512 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.281 19.236 -19.682 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.629 20.334 -19.905 1.00 0.00 H new ATOM 0 HG SER A 22 20.351 18.136 -19.469 1.00 0.00 H new ATOM 314 N GLY A 23 16.875 21.785 -17.216 1.00 0.00 N ATOM 315 CA GLY A 23 15.755 22.762 -17.363 1.00 0.00 C ATOM 316 C GLY A 23 14.510 22.374 -16.565 1.00 0.00 C ATOM 317 O GLY A 23 13.703 23.239 -16.287 1.00 0.00 O ATOM 0 H GLY A 23 16.993 21.407 -16.276 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.095 23.746 -17.039 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.491 22.847 -18.417 1.00 0.00 H new ATOM 321 N LYS A 24 14.365 21.117 -16.218 1.00 0.00 N ATOM 322 CA LYS A 24 13.152 20.699 -15.430 1.00 0.00 C ATOM 323 C LYS A 24 13.591 20.024 -14.129 1.00 0.00 C ATOM 324 O LYS A 24 14.270 19.021 -14.176 1.00 0.00 O ATOM 325 CB LYS A 24 12.316 19.729 -16.287 1.00 0.00 C ATOM 326 CG LYS A 24 11.653 20.522 -17.435 1.00 0.00 C ATOM 327 CD LYS A 24 10.515 19.686 -18.056 1.00 0.00 C ATOM 328 CE LYS A 24 9.811 20.509 -19.152 1.00 0.00 C ATOM 329 NZ LYS A 24 9.075 21.654 -18.543 1.00 0.00 N ATOM 0 H LYS A 24 15.022 20.369 -16.440 1.00 0.00 H new ATOM 0 HA LYS A 24 12.548 21.570 -15.178 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.950 18.940 -16.691 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.555 19.244 -15.675 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.259 21.466 -17.058 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.394 20.767 -18.196 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.916 18.765 -18.479 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.799 19.398 -17.286 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.545 20.879 -19.868 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.118 19.875 -19.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.384 22.025 -19.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.578 21.332 -17.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.749 22.405 -18.290 1.00 0.00 H new ATOM 343 N CYS A 25 13.200 20.568 -13.001 1.00 0.00 N ATOM 344 CA CYS A 25 13.606 19.954 -11.700 1.00 0.00 C ATOM 345 C CYS A 25 12.925 18.592 -11.476 1.00 0.00 C ATOM 346 O CYS A 25 11.883 18.477 -10.867 1.00 0.00 O ATOM 347 CB CYS A 25 13.250 20.951 -10.586 1.00 0.00 C ATOM 348 SG CYS A 25 14.338 22.377 -10.349 1.00 0.00 S ATOM 0 H CYS A 25 12.621 21.405 -12.926 1.00 0.00 H new ATOM 0 HA CYS A 25 14.678 19.756 -11.700 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.245 21.325 -10.781 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.209 20.401 -9.646 1.00 0.00 H new