USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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+ -145:sc= 0.201 (180deg=0.00339) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0515) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 106:sc= 0.473 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 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+ -162:sc= -0.146 (180deg=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.881 27.947 -3.710 1.00 0.00 N ATOM 2 CA CYS A 1 15.224 26.876 -4.688 1.00 0.00 C ATOM 3 C CYS A 1 14.027 26.610 -5.616 1.00 0.00 C ATOM 4 O CYS A 1 13.036 27.312 -5.554 1.00 0.00 O ATOM 5 CB CYS A 1 15.604 25.605 -3.914 1.00 0.00 C ATOM 6 SG CYS A 1 14.413 24.930 -2.729 1.00 0.00 S ATOM 0 H1 CYS A 1 15.725 28.523 -3.516 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.132 28.551 -4.105 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.546 27.515 -2.825 1.00 0.00 H new ATOM 0 HA CYS A 1 16.067 27.188 -5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.825 24.826 -4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.529 25.809 -3.375 1.00 0.00 H new ATOM 13 N LYS A 2 14.156 25.602 -6.446 1.00 0.00 N ATOM 14 CA LYS A 2 13.073 25.230 -7.410 1.00 0.00 C ATOM 15 C LYS A 2 12.444 23.872 -7.071 1.00 0.00 C ATOM 16 O LYS A 2 13.133 22.891 -6.867 1.00 0.00 O ATOM 17 CB LYS A 2 13.682 25.201 -8.839 1.00 0.00 C ATOM 18 CG LYS A 2 13.550 26.582 -9.532 1.00 0.00 C ATOM 19 CD LYS A 2 14.502 27.633 -8.896 1.00 0.00 C ATOM 20 CE LYS A 2 13.694 28.768 -8.244 1.00 0.00 C ATOM 21 NZ LYS A 2 13.344 29.791 -9.267 1.00 0.00 N ATOM 0 H LYS A 2 14.985 25.009 -6.496 1.00 0.00 H new ATOM 0 HA LYS A 2 12.276 25.970 -7.348 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.733 24.918 -8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.178 24.441 -9.437 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.776 26.480 -10.593 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.520 26.931 -9.457 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.135 27.154 -8.149 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.164 28.042 -9.660 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.787 28.367 -7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.274 29.226 -7.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.798 30.556 -8.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.215 30.182 -9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.774 29.351 -10.017 1.00 0.00 H new ATOM 35 N GLY A 3 11.135 23.875 -7.027 1.00 0.00 N ATOM 36 CA GLY A 3 10.354 22.637 -6.712 1.00 0.00 C ATOM 37 C GLY A 3 10.267 21.714 -7.934 1.00 0.00 C ATOM 38 O GLY A 3 10.844 21.993 -8.967 1.00 0.00 O ATOM 0 H GLY A 3 10.562 24.701 -7.200 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.825 22.107 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.350 22.909 -6.386 1.00 0.00 H new ATOM 42 N LYS A 4 9.542 20.637 -7.778 1.00 0.00 N ATOM 43 CA LYS A 4 9.376 19.649 -8.890 1.00 0.00 C ATOM 44 C LYS A 4 8.817 20.262 -10.193 1.00 0.00 C ATOM 45 O LYS A 4 7.919 21.082 -10.166 1.00 0.00 O ATOM 46 CB LYS A 4 8.447 18.501 -8.382 1.00 0.00 C ATOM 47 CG LYS A 4 6.944 18.899 -8.299 1.00 0.00 C ATOM 48 CD LYS A 4 6.716 20.005 -7.241 1.00 0.00 C ATOM 49 CE LYS A 4 5.216 20.098 -6.912 1.00 0.00 C ATOM 50 NZ LYS A 4 4.832 18.999 -5.980 1.00 0.00 N ATOM 0 H LYS A 4 9.051 20.396 -6.917 1.00 0.00 H new ATOM 0 HA LYS A 4 10.365 19.273 -9.153 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.550 17.643 -9.046 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.784 18.183 -7.395 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.603 19.248 -9.274 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.346 18.023 -8.048 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.284 19.782 -6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.077 20.962 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.993 21.064 -6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.629 20.032 -7.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.880 19.181 -5.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.835 18.093 -6.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.513 18.956 -5.195 1.00 0.00 H new ATOM 64 N GLY A 5 9.389 19.831 -11.291 1.00 0.00 N ATOM 65 CA GLY A 5 8.983 20.305 -12.649 1.00 0.00 C ATOM 66 C GLY A 5 9.199 21.807 -12.849 1.00 0.00 C ATOM 67 O GLY A 5 8.673 22.378 -13.785 1.00 0.00 O ATOM 0 H GLY A 5 10.146 19.147 -11.300 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.550 19.759 -13.403 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.931 20.071 -12.810 1.00 0.00 H new ATOM 71 N ALA A 6 9.966 22.403 -11.970 1.00 0.00 N ATOM 72 CA ALA A 6 10.237 23.868 -12.077 1.00 0.00 C ATOM 73 C ALA A 6 11.397 24.135 -13.037 1.00 0.00 C ATOM 74 O ALA A 6 12.258 23.298 -13.227 1.00 0.00 O ATOM 75 CB ALA A 6 10.576 24.414 -10.690 1.00 0.00 C ATOM 0 H ALA A 6 10.416 21.937 -11.182 1.00 0.00 H new ATOM 0 HA ALA A 6 9.350 24.367 -12.467 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.775 25.483 -10.759 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.736 24.244 -10.017 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.459 23.904 -10.304 1.00 0.00 H new ATOM 81 N LYS A 7 11.368 25.311 -13.608 1.00 0.00 N ATOM 82 CA LYS A 7 12.425 25.738 -14.574 1.00 0.00 C ATOM 83 C LYS A 7 13.779 25.827 -13.849 1.00 0.00 C ATOM 84 O LYS A 7 14.119 26.829 -13.249 1.00 0.00 O ATOM 85 CB LYS A 7 12.027 27.107 -15.165 1.00 0.00 C ATOM 86 CG LYS A 7 10.747 26.944 -16.023 1.00 0.00 C ATOM 87 CD LYS A 7 10.783 27.933 -17.208 1.00 0.00 C ATOM 88 CE LYS A 7 9.523 27.747 -18.072 1.00 0.00 C ATOM 89 NZ LYS A 7 9.611 28.611 -19.283 1.00 0.00 N ATOM 0 H LYS A 7 10.642 26.008 -13.442 1.00 0.00 H new ATOM 0 HA LYS A 7 12.519 25.013 -15.382 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.852 27.825 -14.363 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.839 27.502 -15.775 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.674 25.921 -16.393 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.863 27.126 -15.412 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.836 28.957 -16.839 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.677 27.764 -17.809 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.423 26.702 -18.366 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.634 28.002 -17.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.758 28.482 -19.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.686 29.607 -18.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.450 28.347 -19.837 1.00 0.00 H new ATOM 103 N CYS A 8 14.500 24.742 -13.940 1.00 0.00 N ATOM 104 CA CYS A 8 15.845 24.623 -13.302 1.00 0.00 C ATOM 105 C CYS A 8 16.984 25.051 -14.236 1.00 0.00 C ATOM 106 O CYS A 8 16.762 25.606 -15.295 1.00 0.00 O ATOM 107 CB CYS A 8 16.039 23.178 -12.896 1.00 0.00 C ATOM 108 SG CYS A 8 16.586 22.005 -14.159 1.00 0.00 S ATOM 0 H CYS A 8 14.203 23.907 -14.446 1.00 0.00 H new ATOM 0 HA CYS A 8 15.879 25.291 -12.441 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.764 23.155 -12.083 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.094 22.816 -12.491 1.00 0.00 H new ATOM 113 N SER A 9 18.179 24.765 -13.782 1.00 0.00 N ATOM 114 CA SER A 9 19.417 25.091 -14.546 1.00 0.00 C ATOM 115 C SER A 9 20.541 24.214 -14.009 1.00 0.00 C ATOM 116 O SER A 9 20.832 24.202 -12.828 1.00 0.00 O ATOM 117 CB SER A 9 19.859 26.561 -14.376 1.00 0.00 C ATOM 118 OG SER A 9 18.915 27.208 -13.533 1.00 0.00 O ATOM 0 H SER A 9 18.349 24.306 -12.887 1.00 0.00 H new ATOM 0 HA SER A 9 19.207 24.920 -15.602 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.857 26.611 -13.940 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.909 27.058 -15.345 1.00 0.00 H new ATOM 0 HG SER A 9 19.306 27.339 -12.644 1.00 0.00 H new ATOM 124 N ARG A 10 21.136 23.510 -14.929 1.00 0.00 N ATOM 125 CA ARG A 10 22.262 22.585 -14.587 1.00 0.00 C ATOM 126 C ARG A 10 23.533 23.391 -14.322 1.00 0.00 C ATOM 127 O ARG A 10 24.483 22.887 -13.754 1.00 0.00 O ATOM 128 CB ARG A 10 22.487 21.618 -15.760 1.00 0.00 C ATOM 129 CG ARG A 10 21.376 20.548 -15.756 1.00 0.00 C ATOM 130 CD ARG A 10 21.651 19.534 -16.873 1.00 0.00 C ATOM 131 NE ARG A 10 20.683 18.404 -16.719 1.00 0.00 N ATOM 132 CZ ARG A 10 20.547 17.491 -17.648 1.00 0.00 C ATOM 133 NH1 ARG A 10 21.262 17.543 -18.741 1.00 0.00 N ATOM 134 NH2 ARG A 10 19.682 16.536 -17.449 1.00 0.00 N ATOM 0 H ARG A 10 20.890 23.533 -15.919 1.00 0.00 H new ATOM 0 HA ARG A 10 22.014 22.019 -13.689 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.479 22.164 -16.703 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.465 21.144 -15.674 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.343 20.044 -14.790 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.403 21.016 -15.904 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.537 20.003 -17.850 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.676 19.169 -16.812 1.00 0.00 H new ATOM 0 HE ARG A 10 20.117 18.343 -15.873 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.933 18.299 -18.876 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.149 16.827 -19.459 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.134 16.515 -16.589 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.553 15.810 -18.154 1.00 0.00 H new ATOM 148 N LEU A 11 23.500 24.627 -14.746 1.00 0.00 N ATOM 149 CA LEU A 11 24.666 25.538 -14.556 1.00 0.00 C ATOM 150 C LEU A 11 24.706 25.993 -13.091 1.00 0.00 C ATOM 151 O LEU A 11 25.709 26.509 -12.635 1.00 0.00 O ATOM 152 CB LEU A 11 24.505 26.762 -15.481 1.00 0.00 C ATOM 153 CG LEU A 11 24.925 26.409 -16.935 1.00 0.00 C ATOM 154 CD1 LEU A 11 23.876 25.476 -17.592 1.00 0.00 C ATOM 155 CD2 LEU A 11 25.020 27.716 -17.755 1.00 0.00 C ATOM 0 H LEU A 11 22.703 25.049 -15.222 1.00 0.00 H new ATOM 0 HA LEU A 11 25.594 25.021 -14.802 1.00 0.00 H new ATOM 0 HB2 LEU A 11 23.469 27.100 -15.468 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.114 27.587 -15.111 1.00 0.00 H new ATOM 0 HG LEU A 11 25.887 25.898 -16.915 1.00 0.00 H new ATOM 0 HD11 LEU A 11 24.186 25.239 -18.610 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.795 24.556 -17.014 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.908 25.976 -17.615 1.00 0.00 H new ATOM 0 HD21 LEU A 11 25.314 27.483 -18.778 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.050 28.213 -17.761 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.763 28.375 -17.305 1.00 0.00 H new ATOM 167 N MET A 12 23.609 25.783 -12.402 1.00 0.00 N ATOM 168 CA MET A 12 23.521 26.184 -10.967 1.00 0.00 C ATOM 169 C MET A 12 22.317 25.501 -10.290 1.00 0.00 C ATOM 170 O MET A 12 21.518 26.163 -9.659 1.00 0.00 O ATOM 171 CB MET A 12 23.397 27.739 -10.905 1.00 0.00 C ATOM 172 CG MET A 12 22.366 28.244 -11.943 1.00 0.00 C ATOM 173 SD MET A 12 21.935 30.001 -11.901 1.00 0.00 S ATOM 174 CE MET A 12 23.183 30.582 -13.078 1.00 0.00 C ATOM 0 H MET A 12 22.767 25.348 -12.778 1.00 0.00 H new ATOM 0 HA MET A 12 24.415 25.867 -10.429 1.00 0.00 H new ATOM 0 HB2 MET A 12 23.094 28.046 -9.904 1.00 0.00 H new ATOM 0 HB3 MET A 12 24.368 28.195 -11.097 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.749 28.015 -12.937 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.449 27.669 -11.814 1.00 0.00 H new ATOM 0 HE1 MET A 12 23.092 31.661 -13.201 1.00 0.00 H new ATOM 0 HE2 MET A 12 24.177 30.342 -12.702 1.00 0.00 H new ATOM 0 HE3 MET A 12 23.031 30.093 -14.040 1.00 0.00 H new ATOM 184 N TYR A 13 22.260 24.199 -10.469 1.00 0.00 N ATOM 185 CA TYR A 13 21.199 23.275 -9.923 1.00 0.00 C ATOM 186 C TYR A 13 20.212 23.928 -8.949 1.00 0.00 C ATOM 187 O TYR A 13 20.144 23.640 -7.769 1.00 0.00 O ATOM 188 CB TYR A 13 21.933 22.092 -9.254 1.00 0.00 C ATOM 189 CG TYR A 13 22.703 21.343 -10.353 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.069 20.391 -11.127 1.00 0.00 C ATOM 191 CD2 TYR A 13 24.036 21.617 -10.587 1.00 0.00 C ATOM 192 CE1 TYR A 13 22.755 19.725 -12.120 1.00 0.00 C ATOM 193 CE2 TYR A 13 24.721 20.951 -11.579 1.00 0.00 C ATOM 194 CZ TYR A 13 24.087 20.000 -12.354 1.00 0.00 C ATOM 195 OH TYR A 13 24.770 19.334 -13.349 1.00 0.00 O ATOM 0 H TYR A 13 22.963 23.702 -11.015 1.00 0.00 H new ATOM 0 HA TYR A 13 20.571 22.955 -10.754 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.616 22.451 -8.484 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.221 21.427 -8.764 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.027 20.166 -10.953 1.00 0.00 H new ATOM 0 HD2 TYR A 13 24.545 22.358 -9.988 1.00 0.00 H new ATOM 0 HE1 TYR A 13 22.247 18.983 -12.719 1.00 0.00 H new ATOM 0 HE2 TYR A 13 25.763 21.175 -11.752 1.00 0.00 H new ATOM 0 HH TYR A 13 25.697 19.651 -13.378 1.00 0.00 H new ATOM 205 N ASP A 14 19.478 24.817 -9.559 1.00 0.00 N ATOM 206 CA ASP A 14 18.424 25.627 -8.884 1.00 0.00 C ATOM 207 C ASP A 14 17.453 24.782 -8.071 1.00 0.00 C ATOM 208 O ASP A 14 16.898 25.248 -7.095 1.00 0.00 O ATOM 209 CB ASP A 14 17.682 26.402 -9.950 1.00 0.00 C ATOM 210 CG ASP A 14 18.235 27.835 -10.039 1.00 0.00 C ATOM 211 OD1 ASP A 14 19.219 27.991 -10.744 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.644 28.688 -9.396 1.00 0.00 O ATOM 0 H ASP A 14 19.573 25.025 -10.553 1.00 0.00 H new ATOM 0 HA ASP A 14 18.906 26.297 -8.171 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.786 25.903 -10.913 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.617 26.428 -9.718 1.00 0.00 H new ATOM 217 N CYS A 15 17.288 23.562 -8.511 1.00 0.00 N ATOM 218 CA CYS A 15 16.368 22.621 -7.816 1.00 0.00 C ATOM 219 C CYS A 15 16.813 22.382 -6.371 1.00 0.00 C ATOM 220 O CYS A 15 17.990 22.260 -6.089 1.00 0.00 O ATOM 221 CB CYS A 15 16.355 21.321 -8.598 1.00 0.00 C ATOM 222 SG CYS A 15 15.975 21.487 -10.355 1.00 0.00 S ATOM 0 H CYS A 15 17.757 23.176 -9.330 1.00 0.00 H new ATOM 0 HA CYS A 15 15.365 23.045 -7.773 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.330 20.844 -8.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.624 20.651 -8.146 1.00 0.00 H new ATOM 227 N CYS A 16 15.831 22.324 -5.511 1.00 0.00 N ATOM 228 CA CYS A 16 16.061 22.101 -4.055 1.00 0.00 C ATOM 229 C CYS A 16 16.882 20.842 -3.786 1.00 0.00 C ATOM 230 O CYS A 16 17.805 20.855 -2.996 1.00 0.00 O ATOM 231 CB CYS A 16 14.692 22.013 -3.393 1.00 0.00 C ATOM 232 SG CYS A 16 13.567 23.391 -3.726 1.00 0.00 S ATOM 0 H CYS A 16 14.849 22.425 -5.767 1.00 0.00 H new ATOM 0 HA CYS A 16 16.642 22.926 -3.643 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.211 21.090 -3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.835 21.937 -2.315 1.00 0.00 H new ATOM 237 N THR A 17 16.499 19.797 -4.470 1.00 0.00 N ATOM 238 CA THR A 17 17.202 18.480 -4.321 1.00 0.00 C ATOM 239 C THR A 17 17.949 18.115 -5.614 1.00 0.00 C ATOM 240 O THR A 17 17.989 16.966 -6.014 1.00 0.00 O ATOM 241 CB THR A 17 16.137 17.400 -3.964 1.00 0.00 C ATOM 242 OG1 THR A 17 15.375 17.977 -2.912 1.00 0.00 O ATOM 243 CG2 THR A 17 16.780 16.162 -3.301 1.00 0.00 C ATOM 0 H THR A 17 15.723 19.795 -5.132 1.00 0.00 H new ATOM 0 HA THR A 17 17.946 18.539 -3.527 1.00 0.00 H new ATOM 0 HB THR A 17 15.596 17.115 -4.866 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.676 17.350 -2.632 1.00 0.00 H new ATOM 0 HG21 THR A 17 16.006 15.431 -3.067 1.00 0.00 H new ATOM 0 HG22 THR A 17 17.503 15.718 -3.985 1.00 0.00 H new ATOM 0 HG23 THR A 17 17.285 16.462 -2.383 1.00 0.00 H new ATOM 251 N GLY A 18 18.523 19.129 -6.216 1.00 0.00 N ATOM 252 CA GLY A 18 19.302 18.981 -7.493 1.00 0.00 C ATOM 253 C GLY A 18 18.659 17.983 -8.472 1.00 0.00 C ATOM 254 O GLY A 18 19.330 17.165 -9.070 1.00 0.00 O ATOM 0 H GLY A 18 18.484 20.086 -5.865 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.386 19.954 -7.977 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.315 18.652 -7.259 1.00 0.00 H new ATOM 258 N SER A 19 17.363 18.103 -8.589 1.00 0.00 N ATOM 259 CA SER A 19 16.550 17.221 -9.488 1.00 0.00 C ATOM 260 C SER A 19 16.612 17.646 -10.965 1.00 0.00 C ATOM 261 O SER A 19 16.188 16.912 -11.837 1.00 0.00 O ATOM 262 CB SER A 19 15.110 17.274 -8.989 1.00 0.00 C ATOM 263 OG SER A 19 14.842 15.981 -8.463 1.00 0.00 O ATOM 0 H SER A 19 16.814 18.798 -8.083 1.00 0.00 H new ATOM 0 HA SER A 19 16.956 16.210 -9.451 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.988 18.042 -8.225 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.423 17.518 -9.799 1.00 0.00 H new ATOM 0 HG SER A 19 13.924 15.951 -8.122 1.00 0.00 H new ATOM 269 N CYS A 20 17.139 18.823 -11.169 1.00 0.00 N ATOM 270 CA CYS A 20 17.301 19.444 -12.517 1.00 0.00 C ATOM 271 C CYS A 20 17.527 18.472 -13.679 1.00 0.00 C ATOM 272 O CYS A 20 18.474 17.709 -13.694 1.00 0.00 O ATOM 273 CB CYS A 20 18.476 20.436 -12.451 1.00 0.00 C ATOM 274 SG CYS A 20 18.539 21.703 -13.741 1.00 0.00 S ATOM 0 H CYS A 20 17.483 19.412 -10.410 1.00 0.00 H new ATOM 0 HA CYS A 20 16.349 19.926 -12.739 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.446 20.936 -11.483 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.405 19.867 -12.487 1.00 0.00 H new ATOM 279 N ARG A 21 16.619 18.558 -14.615 1.00 0.00 N ATOM 280 CA ARG A 21 16.659 17.701 -15.830 1.00 0.00 C ATOM 281 C ARG A 21 16.779 18.657 -17.013 1.00 0.00 C ATOM 282 O ARG A 21 15.863 18.851 -17.792 1.00 0.00 O ATOM 283 CB ARG A 21 15.360 16.859 -15.939 1.00 0.00 C ATOM 284 CG ARG A 21 15.238 15.912 -14.722 1.00 0.00 C ATOM 285 CD ARG A 21 14.496 14.625 -15.123 1.00 0.00 C ATOM 286 NE ARG A 21 13.094 14.985 -15.504 1.00 0.00 N ATOM 287 CZ ARG A 21 12.246 14.076 -15.920 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.605 12.822 -16.012 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.041 14.461 -16.235 1.00 0.00 N ATOM 0 H ARG A 21 15.831 19.205 -14.584 1.00 0.00 H new ATOM 0 HA ARG A 21 17.493 17.000 -15.799 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.493 17.518 -15.986 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.369 16.279 -16.862 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.230 15.666 -14.343 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.703 16.412 -13.915 1.00 0.00 H new ATOM 0 HD2 ARG A 21 15.003 14.140 -15.957 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.493 13.916 -14.295 1.00 0.00 H new ATOM 0 HE ARG A 21 12.792 15.957 -15.439 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.553 12.543 -15.759 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.937 12.123 -16.337 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.782 15.444 -16.154 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.357 13.779 -16.562 1.00 0.00 H new ATOM 303 N SER A 22 17.949 19.243 -17.064 1.00 0.00 N ATOM 304 CA SER A 22 18.314 20.218 -18.142 1.00 0.00 C ATOM 305 C SER A 22 17.287 21.347 -18.298 1.00 0.00 C ATOM 306 O SER A 22 17.172 21.947 -19.349 1.00 0.00 O ATOM 307 CB SER A 22 18.459 19.433 -19.475 1.00 0.00 C ATOM 308 OG SER A 22 19.578 20.029 -20.114 1.00 0.00 O ATOM 0 H SER A 22 18.690 19.081 -16.382 1.00 0.00 H new ATOM 0 HA SER A 22 19.253 20.699 -17.867 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.623 18.371 -19.295 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.560 19.518 -20.086 1.00 0.00 H new ATOM 0 HG SER A 22 19.740 19.584 -20.972 1.00 0.00 H new ATOM 314 N GLY A 23 16.574 21.594 -17.230 1.00 0.00 N ATOM 315 CA GLY A 23 15.534 22.669 -17.240 1.00 0.00 C ATOM 316 C GLY A 23 14.267 22.285 -16.471 1.00 0.00 C ATOM 317 O GLY A 23 13.456 23.151 -16.215 1.00 0.00 O ATOM 0 H GLY A 23 16.667 21.095 -16.345 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.954 23.577 -16.807 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.270 22.901 -18.272 1.00 0.00 H new ATOM 321 N LYS A 24 14.109 21.030 -16.127 1.00 0.00 N ATOM 322 CA LYS A 24 12.878 20.619 -15.364 1.00 0.00 C ATOM 323 C LYS A 24 13.332 19.893 -14.099 1.00 0.00 C ATOM 324 O LYS A 24 13.989 18.876 -14.189 1.00 0.00 O ATOM 325 CB LYS A 24 12.018 19.686 -16.249 1.00 0.00 C ATOM 326 CG LYS A 24 11.302 20.517 -17.344 1.00 0.00 C ATOM 327 CD LYS A 24 10.107 21.299 -16.734 1.00 0.00 C ATOM 328 CE LYS A 24 9.753 22.498 -17.632 1.00 0.00 C ATOM 329 NZ LYS A 24 10.813 23.543 -17.538 1.00 0.00 N ATOM 0 H LYS A 24 14.766 20.278 -16.336 1.00 0.00 H new ATOM 0 HA LYS A 24 12.276 21.487 -15.094 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.647 18.925 -16.710 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.283 19.164 -15.636 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.006 21.213 -17.800 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.947 19.858 -18.136 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.244 20.641 -16.634 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.361 21.646 -15.733 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.647 22.169 -18.666 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.792 22.916 -17.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.439 24.449 -17.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.109 23.649 -16.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.631 23.261 -18.115 1.00 0.00 H new ATOM 343 N CYS A 25 12.975 20.413 -12.950 1.00 0.00 N ATOM 344 CA CYS A 25 13.396 19.755 -11.676 1.00 0.00 C ATOM 345 C CYS A 25 12.746 18.380 -11.455 1.00 0.00 C ATOM 346 O CYS A 25 11.744 18.230 -10.786 1.00 0.00 O ATOM 347 CB CYS A 25 13.055 20.726 -10.547 1.00 0.00 C ATOM 348 SG CYS A 25 14.087 22.203 -10.416 1.00 0.00 S ATOM 0 H CYS A 25 12.415 21.258 -12.840 1.00 0.00 H new ATOM 0 HA CYS A 25 14.465 19.546 -11.711 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.019 21.043 -10.671 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.112 20.185 -9.603 1.00 0.00 H new HETATM 353 N NH2 A 26 13.301 17.337 -12.006 1.00 0.00 N TER 356 NH2 A 26