USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -2.21 F(o=-2.9!,f=-2.2) USER MOD Single : A 15 LYS NZ :NH3+ 154:sc= -0.0632 (180deg=-1.01) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -13.103 -1.311 1.408 1.00 0.00 N ATOM 69 CA ARG A 5 -12.525 -0.008 1.122 1.00 0.00 C ATOM 70 C ARG A 5 -12.153 0.705 2.424 1.00 0.00 C ATOM 71 O ARG A 5 -11.152 1.418 2.479 1.00 0.00 O ATOM 72 CB ARG A 5 -13.501 0.866 0.331 1.00 0.00 C ATOM 73 CG ARG A 5 -12.773 1.655 -0.758 1.00 0.00 C ATOM 74 CD ARG A 5 -13.722 2.016 -1.901 1.00 0.00 C ATOM 75 NE ARG A 5 -12.966 2.150 -3.165 1.00 0.00 N ATOM 76 CZ ARG A 5 -12.560 1.114 -3.912 1.00 0.00 C ATOM 77 NH1 ARG A 5 -12.836 -0.139 -3.525 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.878 1.331 -5.045 1.00 0.00 N ATOM 0 HA ARG A 5 -11.629 -0.167 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.270 0.240 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.007 1.555 1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.349 2.564 -0.332 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.941 1.066 -1.144 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.487 1.247 -2.006 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.237 2.950 -1.675 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.739 3.090 -3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.355 -0.304 -2.662 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.527 -0.928 -4.093 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.668 2.285 -5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.569 0.542 -5.613 1.00 0.00 H new ATOM 89 N LEU A 6 -12.978 0.487 3.438 1.00 0.00 N ATOM 90 CA LEU A 6 -12.747 1.099 4.734 1.00 0.00 C ATOM 91 C LEU A 6 -11.618 0.355 5.453 1.00 0.00 C ATOM 92 O LEU A 6 -10.632 0.963 5.863 1.00 0.00 O ATOM 93 CB LEU A 6 -14.048 1.163 5.536 1.00 0.00 C ATOM 94 CG LEU A 6 -15.148 2.059 4.960 1.00 0.00 C ATOM 95 CD1 LEU A 6 -16.533 1.571 5.391 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.913 3.522 5.335 1.00 0.00 C ATOM 0 H LEU A 6 -13.807 -0.105 3.387 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.422 2.132 4.613 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -14.443 0.152 5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.814 1.510 6.543 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.108 1.995 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -17.297 2.224 4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.688 0.553 5.033 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -16.602 1.588 6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.708 4.138 4.914 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.911 3.624 6.420 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.952 3.849 4.939 1.00 0.00 H new ATOM 107 N GLY A 7 -11.802 -0.950 5.581 1.00 0.00 N ATOM 108 CA GLY A 7 -10.811 -1.784 6.241 1.00 0.00 C ATOM 109 C GLY A 7 -9.392 -1.316 5.912 1.00 0.00 C ATOM 110 O GLY A 7 -8.857 -0.431 6.578 1.00 0.00 O ATOM 0 H GLY A 7 -12.622 -1.451 5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.966 -1.755 7.319 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.937 -2.821 5.929 1.00 0.00 H new ATOM 114 N ARG A 8 -8.824 -1.930 4.886 1.00 0.00 N ATOM 115 CA ARG A 8 -7.478 -1.586 4.459 1.00 0.00 C ATOM 116 C ARG A 8 -7.417 -1.471 2.935 1.00 0.00 C ATOM 117 O ARG A 8 -6.992 -2.402 2.254 1.00 0.00 O ATOM 118 CB ARG A 8 -6.469 -2.638 4.924 1.00 0.00 C ATOM 119 CG ARG A 8 -5.761 -2.191 6.205 1.00 0.00 C ATOM 120 CD ARG A 8 -6.687 -2.322 7.416 1.00 0.00 C ATOM 121 NE ARG A 8 -5.973 -2.987 8.529 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.578 -3.490 9.616 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.909 -3.403 9.742 1.00 0.00 N ATOM 124 NH2 ARG A 8 -5.850 -4.077 10.576 1.00 0.00 N ATOM 0 H ARG A 8 -9.271 -2.664 4.337 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.222 -0.627 4.909 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.980 -3.585 5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.733 -2.813 4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.866 -2.794 6.360 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.434 -1.156 6.102 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.030 -1.336 7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.573 -2.897 7.146 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.958 -3.068 8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.462 -2.955 9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.369 -3.785 10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.837 -4.141 10.480 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.309 -4.459 11.402 1.00 0.00 H new ATOM 135 N LYS A 9 -7.847 -0.317 2.445 1.00 0.00 N ATOM 136 CA LYS A 9 -7.845 -0.067 1.014 1.00 0.00 C ATOM 137 C LYS A 9 -7.173 1.280 0.735 1.00 0.00 C ATOM 138 O LYS A 9 -6.354 1.392 -0.174 1.00 0.00 O ATOM 139 CB LYS A 9 -9.264 -0.173 0.450 1.00 0.00 C ATOM 140 CG LYS A 9 -9.263 -0.034 -1.074 1.00 0.00 C ATOM 141 CD LYS A 9 -9.712 -1.334 -1.744 1.00 0.00 C ATOM 142 CE LYS A 9 -8.805 -1.684 -2.925 1.00 0.00 C ATOM 143 NZ LYS A 9 -7.796 -2.688 -2.523 1.00 0.00 N ATOM 0 H LYS A 9 -8.199 0.454 3.013 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.261 -0.828 0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.699 -1.132 0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.892 0.603 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.926 0.779 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.263 0.230 -1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.698 -2.146 -1.017 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.741 -1.233 -2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.404 -2.072 -3.749 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.307 -0.785 -3.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.189 -2.914 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.213 -2.305 -1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.276 -3.552 -2.198 1.00 0.00 H new ATOM 153 N ILE A 10 -7.544 2.267 1.537 1.00 0.00 N ATOM 154 CA ILE A 10 -6.988 3.600 1.389 1.00 0.00 C ATOM 155 C ILE A 10 -5.459 3.515 1.413 1.00 0.00 C ATOM 156 O ILE A 10 -4.796 3.941 0.469 1.00 0.00 O ATOM 157 CB ILE A 10 -7.567 4.544 2.446 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.096 4.515 2.425 1.00 0.00 C ATOM 159 CG2 ILE A 10 -7.018 5.961 2.275 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.673 5.118 3.708 1.00 0.00 C ATOM 0 H ILE A 10 -8.223 2.170 2.292 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.271 4.025 0.426 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.251 4.194 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.462 5.070 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.442 3.488 2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.445 6.611 3.038 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.933 5.946 2.377 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.284 6.338 1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.762 5.085 3.668 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.324 4.546 4.568 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.344 6.153 3.803 1.00 0.00 H new ATOM 171 N ALA A 11 -4.946 2.963 2.502 1.00 0.00 N ATOM 172 CA ALA A 11 -3.509 2.816 2.661 1.00 0.00 C ATOM 173 C ALA A 11 -3.057 1.513 1.998 1.00 0.00 C ATOM 174 O ALA A 11 -3.359 1.270 0.831 1.00 0.00 O ATOM 175 CB ALA A 11 -3.153 2.868 4.148 1.00 0.00 C ATOM 0 H ALA A 11 -5.500 2.612 3.283 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.982 3.635 2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.075 2.758 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.469 3.825 4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.661 2.059 4.672 1.00 0.00 H new ATOM 181 N HIS A 12 -2.340 0.711 2.772 1.00 0.00 N ATOM 182 CA HIS A 12 -1.843 -0.560 2.274 1.00 0.00 C ATOM 183 C HIS A 12 -1.217 -0.360 0.892 1.00 0.00 C ATOM 184 O HIS A 12 -1.924 -0.099 -0.081 1.00 0.00 O ATOM 185 CB HIS A 12 -2.950 -1.615 2.278 1.00 0.00 C ATOM 186 CG HIS A 12 -2.838 -2.622 3.397 1.00 0.00 C ATOM 187 ND1 HIS A 12 -3.611 -3.702 3.707 1.00 0.00 N flip ATOM 188 CD2 HIS A 12 -1.835 -2.573 4.351 1.00 0.00 C flip ATOM 189 CE1 HIS A 12 -3.108 -4.281 4.789 1.00 0.00 C flip ATOM 190 NE2 HIS A 12 -2.006 -3.583 5.190 1.00 0.00 N flip ATOM 0 H HIS A 12 -2.092 0.917 3.740 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.063 -0.935 2.936 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.915 -1.113 2.350 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.936 -2.144 1.325 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.047 -1.836 4.402 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.505 -5.161 5.273 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.418 -3.801 5.994 1.00 0.00 H new ATOM 197 N GLY A 13 0.100 -0.492 0.849 1.00 0.00 N ATOM 198 CA GLY A 13 0.829 -0.331 -0.397 1.00 0.00 C ATOM 199 C GLY A 13 1.448 1.066 -0.492 1.00 0.00 C ATOM 200 O GLY A 13 2.162 1.368 -1.448 1.00 0.00 O ATOM 0 H GLY A 13 0.682 -0.709 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.613 -1.086 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.157 -0.493 -1.240 1.00 0.00 H new ATOM 204 N VAL A 14 1.156 1.879 0.512 1.00 0.00 N ATOM 205 CA VAL A 14 1.677 3.233 0.554 1.00 0.00 C ATOM 206 C VAL A 14 2.175 3.540 1.968 1.00 0.00 C ATOM 207 O VAL A 14 3.237 4.139 2.138 1.00 0.00 O ATOM 208 CB VAL A 14 0.610 4.219 0.071 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.229 4.737 1.239 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.243 5.375 -0.707 1.00 0.00 C ATOM 0 H VAL A 14 0.564 1.625 1.303 1.00 0.00 H new ATOM 0 HA VAL A 14 2.527 3.336 -0.121 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.056 3.685 -0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.979 5.435 0.867 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.725 3.900 1.730 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.418 5.246 1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.463 6.061 -1.039 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.944 5.906 -0.063 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.774 4.982 -1.574 1.00 0.00 H new ATOM 220 N LYS A 15 1.387 3.116 2.944 1.00 0.00 N ATOM 221 CA LYS A 15 1.737 3.338 4.336 1.00 0.00 C ATOM 222 C LYS A 15 2.912 2.436 4.713 1.00 0.00 C ATOM 223 O LYS A 15 3.750 2.810 5.533 1.00 0.00 O ATOM 224 CB LYS A 15 0.510 3.156 5.233 1.00 0.00 C ATOM 225 CG LYS A 15 0.922 2.908 6.685 1.00 0.00 C ATOM 226 CD LYS A 15 0.125 3.797 7.642 1.00 0.00 C ATOM 227 CE LYS A 15 0.988 4.945 8.169 1.00 0.00 C ATOM 228 NZ LYS A 15 1.739 5.580 7.062 1.00 0.00 N ATOM 0 H LYS A 15 0.508 2.620 2.799 1.00 0.00 H new ATOM 0 HA LYS A 15 2.064 4.367 4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.120 4.044 5.177 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.087 2.318 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.761 1.860 6.938 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.988 3.105 6.803 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.748 4.199 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.243 3.201 8.477 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.357 5.686 8.660 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.683 4.570 8.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.953 6.567 7.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.627 5.062 6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.165 5.557 6.195 1.00 0.00 H new ATOM 238 N LYS A 16 2.937 1.263 4.097 1.00 0.00 N ATOM 239 CA LYS A 16 3.997 0.303 4.357 1.00 0.00 C ATOM 240 C LYS A 16 4.915 0.219 3.136 1.00 0.00 C ATOM 241 O LYS A 16 6.122 0.029 3.275 1.00 0.00 O ATOM 242 CB LYS A 16 3.407 -1.045 4.779 1.00 0.00 C ATOM 243 CG LYS A 16 1.894 -1.077 4.550 1.00 0.00 C ATOM 244 CD LYS A 16 1.172 -0.146 5.527 1.00 0.00 C ATOM 245 CE LYS A 16 0.478 -0.945 6.631 1.00 0.00 C ATOM 246 NZ LYS A 16 1.343 -1.039 7.827 1.00 0.00 N ATOM 0 H LYS A 16 2.240 0.956 3.419 1.00 0.00 H new ATOM 0 HA LYS A 16 4.612 0.632 5.195 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.881 -1.847 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.623 -1.227 5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.671 -0.779 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.525 -2.095 4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.887 0.548 5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.437 0.453 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.466 -0.468 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.239 -1.945 6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.856 -1.585 8.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.233 -1.515 7.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.550 -0.084 8.182 1.00 0.00 H new ATOM 256 N TYR A 17 4.307 0.365 1.968 1.00 0.00 N ATOM 257 CA TYR A 17 5.055 0.308 0.724 1.00 0.00 C ATOM 258 C TYR A 17 5.655 1.672 0.382 1.00 0.00 C ATOM 259 O TYR A 17 6.823 1.763 0.005 1.00 0.00 O ATOM 260 CB TYR A 17 4.044 -0.076 -0.358 1.00 0.00 C ATOM 261 CG TYR A 17 3.897 -1.586 -0.567 1.00 0.00 C ATOM 262 CD1 TYR A 17 3.649 -2.409 0.512 1.00 0.00 C ATOM 263 CD2 TYR A 17 4.015 -2.122 -1.834 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.511 -3.830 0.314 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.878 -3.541 -2.030 1.00 0.00 C ATOM 266 CZ TYR A 17 3.633 -4.326 -0.947 1.00 0.00 C ATOM 267 OH TYR A 17 3.503 -5.666 -1.130 1.00 0.00 O ATOM 0 H TYR A 17 3.305 0.523 1.857 1.00 0.00 H new ATOM 0 HA TYR A 17 5.876 -0.405 0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.071 0.340 -0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.344 0.383 -1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.558 -1.989 1.503 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.210 -1.476 -2.678 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.315 -4.487 1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.968 -3.973 -3.016 1.00 0.00 H new ATOM 0 HH TYR A 17 3.613 -5.879 -2.080 1.00 0.00 H new ATOM 276 N GLY A 18 4.831 2.699 0.526 1.00 0.00 N ATOM 277 CA GLY A 18 5.265 4.056 0.238 1.00 0.00 C ATOM 278 C GLY A 18 6.622 4.345 0.885 1.00 0.00 C ATOM 279 O GLY A 18 7.508 4.912 0.248 1.00 0.00 O ATOM 0 H GLY A 18 3.863 2.619 0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.334 4.199 -0.840 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.524 4.765 0.606 1.00 0.00 H new ATOM 308 N VAL A 21 10.277 2.293 -0.205 1.00 0.00 N ATOM 309 CA VAL A 21 10.595 2.590 -1.591 1.00 0.00 C ATOM 310 C VAL A 21 11.508 1.495 -2.148 1.00 0.00 C ATOM 311 O VAL A 21 11.739 0.483 -1.491 1.00 0.00 O ATOM 312 CB VAL A 21 11.205 3.989 -1.699 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.579 4.940 -0.678 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.726 3.938 -1.540 1.00 0.00 C ATOM 0 HA VAL A 21 9.689 2.596 -2.197 1.00 0.00 H new ATOM 0 HB VAL A 21 10.985 4.374 -2.695 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.030 5.927 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.506 5.012 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.754 4.560 0.328 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.134 4.945 -1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.976 3.522 -0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.153 3.310 -2.322 1.00 0.00 H new ATOM 324 N LEU A 22 12.000 1.737 -3.353 1.00 0.00 N ATOM 325 CA LEU A 22 12.883 0.784 -4.006 1.00 0.00 C ATOM 326 C LEU A 22 12.057 -0.134 -4.909 1.00 0.00 C ATOM 327 O LEU A 22 12.106 -0.015 -6.132 1.00 0.00 O ATOM 328 CB LEU A 22 13.721 0.034 -2.969 1.00 0.00 C ATOM 329 CG LEU A 22 14.443 0.901 -1.935 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.361 0.053 -1.052 1.00 0.00 C ATOM 331 CD2 LEU A 22 15.196 2.049 -2.611 1.00 0.00 C ATOM 0 H LEU A 22 11.805 2.579 -3.895 1.00 0.00 H new ATOM 0 HA LEU A 22 13.597 1.302 -4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.070 -0.662 -2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 22 14.465 -0.564 -3.496 1.00 0.00 H new ATOM 0 HG LEU A 22 13.694 1.349 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.862 0.694 -0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.770 -0.697 -0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 22 16.107 -0.443 -1.673 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.700 2.649 -1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.934 1.643 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.491 2.674 -3.159 1.00 0.00 H new ATOM 342 N ARG A 23 11.315 -1.028 -4.272 1.00 0.00 N ATOM 343 CA ARG A 23 10.481 -1.966 -5.001 1.00 0.00 C ATOM 344 C ARG A 23 9.194 -1.280 -5.467 1.00 0.00 C ATOM 345 O ARG A 23 8.314 -1.923 -6.036 1.00 0.00 O ATOM 346 CB ARG A 23 10.120 -3.173 -4.135 1.00 0.00 C ATOM 347 CG ARG A 23 9.439 -2.734 -2.837 1.00 0.00 C ATOM 348 CD ARG A 23 8.114 -3.472 -2.636 1.00 0.00 C ATOM 349 NE ARG A 23 8.329 -4.934 -2.727 1.00 0.00 N ATOM 350 CZ ARG A 23 8.760 -5.695 -1.712 1.00 0.00 C ATOM 351 NH1 ARG A 23 9.024 -5.138 -0.523 1.00 0.00 N ATOM 352 NH2 ARG A 23 8.927 -7.013 -1.887 1.00 0.00 N ATOM 0 H ARG A 23 11.275 -1.122 -3.257 1.00 0.00 H new ATOM 0 HA ARG A 23 11.049 -2.311 -5.865 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.458 -3.838 -4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.021 -3.741 -3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.099 -2.928 -1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.261 -1.659 -2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.691 -3.218 -1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.394 -3.155 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 23 8.137 -5.391 -3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.897 -4.135 -0.390 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.352 -5.717 0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.726 -7.437 -2.793 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.255 -7.593 -1.114 1.00 0.00 H new ATOM 363 N ILE A 24 9.128 0.018 -5.211 1.00 0.00 N ATOM 364 CA ILE A 24 7.965 0.799 -5.595 1.00 0.00 C ATOM 365 C ILE A 24 8.423 2.059 -6.331 1.00 0.00 C ATOM 366 O ILE A 24 7.846 2.432 -7.352 1.00 0.00 O ATOM 367 CB ILE A 24 7.083 1.084 -4.379 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.922 1.570 -3.196 1.00 0.00 C ATOM 369 CG2 ILE A 24 6.236 -0.138 -4.016 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.175 2.640 -2.395 1.00 0.00 C ATOM 0 H ILE A 24 9.862 0.549 -4.742 1.00 0.00 H new ATOM 0 HA ILE A 24 7.340 0.234 -6.286 1.00 0.00 H new ATOM 0 HB ILE A 24 6.394 1.888 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.164 0.728 -2.547 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.867 1.975 -3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.618 0.092 -3.148 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.595 -0.400 -4.858 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.890 -0.978 -3.783 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.794 2.968 -1.560 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.956 3.491 -3.040 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.242 2.224 -2.014 1.00 0.00 H new ATOM 381 N ILE A 25 9.456 2.682 -5.786 1.00 0.00 N ATOM 382 CA ILE A 25 9.999 3.894 -6.377 1.00 0.00 C ATOM 383 C ILE A 25 11.342 3.575 -7.037 1.00 0.00 C ATOM 384 O ILE A 25 11.766 4.272 -7.959 1.00 0.00 O ATOM 385 CB ILE A 25 10.075 5.011 -5.335 1.00 0.00 C ATOM 386 CG1 ILE A 25 9.195 4.694 -4.126 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.729 6.364 -5.957 1.00 0.00 C ATOM 388 CD1 ILE A 25 9.189 5.857 -3.131 1.00 0.00 C ATOM 0 H ILE A 25 9.933 2.370 -4.940 1.00 0.00 H new ATOM 0 HA ILE A 25 9.338 4.266 -7.160 1.00 0.00 H new ATOM 0 HB ILE A 25 11.102 5.075 -4.976 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.177 4.489 -4.457 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.558 3.792 -3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.790 7.141 -5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.432 6.586 -6.759 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.717 6.331 -6.361 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.555 5.605 -2.281 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.205 6.044 -2.784 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.802 6.752 -3.619 1.00 0.00 H new ATOM 399 N ARG A 26 11.976 2.523 -6.542 1.00 0.00 N ATOM 400 CA ARG A 26 13.261 2.104 -7.071 1.00 0.00 C ATOM 401 C ARG A 26 14.174 3.316 -7.269 1.00 0.00 C ATOM 402 O ARG A 26 15.168 3.238 -7.989 1.00 0.00 O ATOM 403 CB ARG A 26 13.096 1.376 -8.407 1.00 0.00 C ATOM 404 CG ARG A 26 11.670 0.846 -8.570 1.00 0.00 C ATOM 405 CD ARG A 26 11.667 -0.672 -8.754 1.00 0.00 C ATOM 406 NE ARG A 26 11.493 -1.008 -10.185 1.00 0.00 N ATOM 407 CZ ARG A 26 10.371 -0.777 -10.880 1.00 0.00 C ATOM 408 NH1 ARG A 26 9.317 -0.207 -10.280 1.00 0.00 N ATOM 409 NH2 ARG A 26 10.303 -1.116 -12.174 1.00 0.00 N ATOM 0 H ARG A 26 11.622 1.947 -5.778 1.00 0.00 H new ATOM 0 HA ARG A 26 13.709 1.420 -6.350 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.331 2.055 -9.227 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.804 0.549 -8.465 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.078 1.111 -7.694 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.198 1.321 -9.430 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.602 -1.093 -8.384 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.863 -1.116 -8.167 1.00 0.00 H new ATOM 0 HE ARG A 26 12.276 -1.443 -10.673 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.369 0.051 -9.295 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.463 -0.031 -10.809 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.105 -1.550 -12.630 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.449 -0.940 -12.703 1.00 0.00 H new ATOM 420 N ILE A 27 13.805 4.408 -6.616 1.00 0.00 N ATOM 421 CA ILE A 27 14.577 5.634 -6.710 1.00 0.00 C ATOM 422 C ILE A 27 15.065 6.033 -5.314 1.00 0.00 C ATOM 423 O ILE A 27 16.253 6.281 -5.116 1.00 0.00 O ATOM 424 CB ILE A 27 13.769 6.725 -7.415 1.00 0.00 C ATOM 425 CG1 ILE A 27 13.257 6.238 -8.772 1.00 0.00 C ATOM 426 CG2 ILE A 27 14.579 8.017 -7.538 1.00 0.00 C ATOM 427 CD1 ILE A 27 11.749 6.459 -8.902 1.00 0.00 C ATOM 0 H ILE A 27 12.980 4.469 -6.019 1.00 0.00 H new ATOM 0 HA ILE A 27 15.463 5.480 -7.326 1.00 0.00 H new ATOM 0 HB ILE A 27 12.896 6.951 -6.803 1.00 0.00 H new ATOM 0 HG12 ILE A 27 13.776 6.767 -9.571 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.484 5.179 -8.891 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.980 8.775 -8.043 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.851 8.372 -6.544 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.484 7.826 -8.115 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.412 6.104 -9.876 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.232 5.909 -8.116 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.528 7.522 -8.807 1.00 0.00 H new ATOM 438 N ALA A 28 14.121 6.084 -4.386 1.00 0.00 N ATOM 439 CA ALA A 28 14.439 6.449 -3.016 1.00 0.00 C ATOM 440 C ALA A 28 14.958 7.888 -2.984 1.00 0.00 C ATOM 441 O ALA A 28 15.842 8.214 -2.193 1.00 0.00 O ATOM 442 CB ALA A 28 15.445 5.452 -2.442 1.00 0.00 C ATOM 0 H ALA A 28 13.136 5.879 -4.556 1.00 0.00 H new ATOM 0 HA ALA A 28 13.547 6.407 -2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.683 5.726 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.015 4.450 -2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.355 5.467 -3.042 1.00 0.00 H new ATOM 448 N GLY A 29 14.387 8.708 -3.853 1.00 0.00 N ATOM 449 CA GLY A 29 14.782 10.105 -3.934 1.00 0.00 C ATOM 450 C GLY A 29 14.225 10.902 -2.753 1.00 0.00 C ATOM 451 O GLY A 29 14.666 10.726 -1.618 1.00 0.00 O ATOM 0 H GLY A 29 13.654 8.433 -4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 29 15.869 10.179 -3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.422 10.535 -4.869 1.00 0.00 H new