USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0302 (180deg=-0.0302) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 1.83 (180deg=1.24) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00124 USER MOD Single : A 24 LYS NZ :NH3+ -130:sc= 0.134 (180deg=-3.68!) USER MOD Single : A 26 ASN : amide:sc= -3.47! C(o=-3.5!,f=-1.9!) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0542 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.442 6.467 10.512 1.00 0.00 N HETATM 2 CA PCA A 1 4.893 6.538 10.534 1.00 0.00 C HETATM 3 CB PCA A 1 5.228 6.300 12.018 1.00 0.00 C HETATM 4 CG PCA A 1 3.914 5.945 12.706 1.00 0.00 C HETATM 5 CD PCA A 1 2.897 5.950 11.591 1.00 0.00 C HETATM 6 OE PCA A 1 1.785 5.389 11.709 1.00 0.00 O HETATM 7 C PCA A 1 5.507 5.457 9.657 1.00 0.00 C HETATM 8 O PCA A 1 6.498 4.835 10.023 1.00 0.00 O HETATM 0 H2 PCA A 1 3.049 7.215 11.118 1.00 0.00 H new HETATM 0 HA PCA A 1 5.283 7.481 10.150 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.954 5.494 12.128 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.671 7.191 12.464 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.969 4.970 13.190 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.661 6.671 13.479 1.00 0.00 H new ATOM 15 N ARG A 2 4.892 5.224 8.505 1.00 0.00 N ATOM 16 CA ARG A 2 5.360 4.207 7.577 1.00 0.00 C ATOM 17 C ARG A 2 5.787 4.853 6.265 1.00 0.00 C ATOM 18 O ARG A 2 5.093 5.731 5.750 1.00 0.00 O ATOM 19 CB ARG A 2 4.258 3.176 7.306 1.00 0.00 C ATOM 20 CG ARG A 2 3.423 2.802 8.525 1.00 0.00 C ATOM 21 CD ARG A 2 2.214 3.719 8.676 1.00 0.00 C ATOM 22 NE ARG A 2 1.452 3.466 9.903 1.00 0.00 N ATOM 23 CZ ARG A 2 0.647 2.416 10.103 1.00 0.00 C ATOM 24 NH1 ARG A 2 0.459 1.515 9.143 1.00 0.00 N ATOM 25 NH2 ARG A 2 0.019 2.282 11.264 1.00 0.00 N ATOM 0 H ARG A 2 4.064 5.729 8.191 1.00 0.00 H new ATOM 0 HA ARG A 2 6.214 3.700 8.026 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.595 3.567 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.716 2.272 6.905 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.088 1.769 8.435 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.040 2.860 9.422 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.549 4.756 8.670 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.558 3.591 7.815 1.00 0.00 H new ATOM 0 HE ARG A 2 1.542 4.142 10.662 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.930 1.621 8.245 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.157 0.718 9.305 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.151 2.977 11.998 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.596 1.484 11.422 1.00 0.00 H new ATOM 39 N ALA A 3 6.924 4.430 5.735 1.00 0.00 N ATOM 40 CA ALA A 3 7.434 4.977 4.484 1.00 0.00 C ATOM 41 C ALA A 3 7.034 4.113 3.289 1.00 0.00 C ATOM 42 O ALA A 3 7.087 2.887 3.347 1.00 0.00 O ATOM 43 CB ALA A 3 8.945 5.122 4.545 1.00 0.00 C ATOM 0 H ALA A 3 7.513 3.709 6.151 1.00 0.00 H new ATOM 0 HA ALA A 3 6.988 5.962 4.348 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.310 5.532 3.603 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.213 5.793 5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.398 4.145 4.715 1.00 0.00 H new ATOM 49 N CYS A 4 6.646 4.758 2.201 1.00 0.00 N ATOM 50 CA CYS A 4 6.251 4.045 0.993 1.00 0.00 C ATOM 51 C CYS A 4 6.536 4.897 -0.237 1.00 0.00 C ATOM 52 O CYS A 4 6.243 6.094 -0.256 1.00 0.00 O ATOM 53 CB CYS A 4 4.762 3.674 1.046 1.00 0.00 C ATOM 54 SG CYS A 4 4.173 2.733 -0.405 1.00 0.00 S ATOM 0 H CYS A 4 6.595 5.774 2.128 1.00 0.00 H new ATOM 0 HA CYS A 4 6.834 3.126 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.577 3.087 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.174 4.588 1.136 1.00 0.00 H new ATOM 59 N PRO A 5 7.134 4.293 -1.277 1.00 0.00 N ATOM 60 CA PRO A 5 7.470 4.992 -2.514 1.00 0.00 C ATOM 61 C PRO A 5 6.277 5.107 -3.461 1.00 0.00 C ATOM 62 O PRO A 5 5.122 5.127 -3.036 1.00 0.00 O ATOM 63 CB PRO A 5 8.550 4.097 -3.119 1.00 0.00 C ATOM 64 CG PRO A 5 8.186 2.722 -2.673 1.00 0.00 C ATOM 65 CD PRO A 5 7.536 2.873 -1.321 1.00 0.00 C ATOM 0 HA PRO A 5 7.786 6.020 -2.339 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.564 4.171 -4.206 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.542 4.379 -2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.504 2.251 -3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.070 2.087 -2.611 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.677 2.211 -1.215 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.228 2.629 -0.515 1.00 0.00 H new ATOM 73 N ARG A 6 6.562 5.167 -4.749 1.00 0.00 N ATOM 74 CA ARG A 6 5.515 5.264 -5.751 1.00 0.00 C ATOM 75 C ARG A 6 5.156 3.882 -6.278 1.00 0.00 C ATOM 76 O ARG A 6 5.964 3.232 -6.942 1.00 0.00 O ATOM 77 CB ARG A 6 5.959 6.175 -6.902 1.00 0.00 C ATOM 78 CG ARG A 6 4.934 6.298 -8.020 1.00 0.00 C ATOM 79 CD ARG A 6 3.607 6.844 -7.513 1.00 0.00 C ATOM 80 NE ARG A 6 2.619 6.971 -8.586 1.00 0.00 N ATOM 81 CZ ARG A 6 1.361 7.371 -8.398 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.928 7.661 -7.176 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.534 7.477 -9.435 1.00 0.00 N ATOM 0 H ARG A 6 7.509 5.150 -5.126 1.00 0.00 H new ATOM 0 HA ARG A 6 4.630 5.699 -5.286 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.171 7.168 -6.506 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.891 5.792 -7.317 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.323 6.954 -8.799 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.775 5.321 -8.476 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.217 6.185 -6.737 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.769 7.818 -7.052 1.00 0.00 H new ATOM 0 HE ARG A 6 2.911 6.739 -9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.558 7.578 -6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.035 7.967 -7.035 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.862 7.252 -10.374 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.428 7.783 -9.291 1.00 0.00 H new ATOM 97 N ILE A 7 3.943 3.443 -5.988 1.00 0.00 N ATOM 98 CA ILE A 7 3.468 2.146 -6.433 1.00 0.00 C ATOM 99 C ILE A 7 1.952 2.189 -6.618 1.00 0.00 C ATOM 100 O ILE A 7 1.273 3.034 -6.031 1.00 0.00 O ATOM 101 CB ILE A 7 3.862 1.019 -5.442 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.647 -0.359 -6.078 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.073 1.137 -4.144 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.101 -1.512 -5.212 1.00 0.00 C ATOM 0 H ILE A 7 3.264 3.972 -5.441 1.00 0.00 H new ATOM 0 HA ILE A 7 3.944 1.920 -7.387 1.00 0.00 H new ATOM 0 HB ILE A 7 4.921 1.129 -5.208 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.588 -0.482 -6.304 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.182 -0.398 -7.027 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.367 0.336 -3.466 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.280 2.101 -3.679 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.007 1.059 -4.358 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.916 -2.452 -5.731 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.167 -1.415 -5.007 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.548 -1.501 -4.273 1.00 0.00 H new ATOM 116 N LEU A 8 1.431 1.298 -7.445 1.00 0.00 N ATOM 117 CA LEU A 8 0.004 1.246 -7.716 1.00 0.00 C ATOM 118 C LEU A 8 -0.509 -0.182 -7.628 1.00 0.00 C ATOM 119 O LEU A 8 -0.895 -0.788 -8.626 1.00 0.00 O ATOM 120 CB LEU A 8 -0.309 1.855 -9.084 1.00 0.00 C ATOM 121 CG LEU A 8 -0.304 3.383 -9.112 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.003 3.892 -10.513 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.636 3.934 -8.628 1.00 0.00 C ATOM 0 H LEU A 8 1.979 0.597 -7.943 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.509 1.836 -6.957 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.420 1.488 -9.807 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.287 1.501 -9.410 1.00 0.00 H new ATOM 0 HG LEU A 8 0.480 3.731 -8.439 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.004 4.982 -10.512 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.975 3.530 -10.829 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.764 3.529 -11.203 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.611 5.023 -8.656 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.436 3.573 -9.275 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.818 3.601 -7.606 1.00 0.00 H new ATOM 135 N LYS A 9 -0.507 -0.709 -6.417 1.00 0.00 N ATOM 136 CA LYS A 9 -0.975 -2.061 -6.166 1.00 0.00 C ATOM 137 C LYS A 9 -2.212 -2.003 -5.281 1.00 0.00 C ATOM 138 O LYS A 9 -2.167 -1.408 -4.205 1.00 0.00 O ATOM 139 CB LYS A 9 0.154 -2.879 -5.502 1.00 0.00 C ATOM 140 CG LYS A 9 -0.173 -4.349 -5.235 1.00 0.00 C ATOM 141 CD LYS A 9 -0.888 -4.543 -3.905 1.00 0.00 C ATOM 142 CE LYS A 9 -1.258 -6.000 -3.661 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.185 -6.753 -2.957 1.00 0.00 N ATOM 0 H LYS A 9 -0.183 -0.216 -5.585 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.243 -2.551 -7.102 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.038 -2.830 -6.138 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.416 -2.405 -4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.797 -4.734 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.748 -4.932 -5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.249 -4.191 -3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.791 -3.932 -3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.174 -6.045 -3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.469 -6.482 -4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.566 -7.655 -2.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.597 -6.941 -3.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.165 -6.190 -2.156 1.00 0.00 H new ATOM 157 N LYS A 10 -3.306 -2.615 -5.730 1.00 0.00 N ATOM 158 CA LYS A 10 -4.542 -2.629 -4.949 1.00 0.00 C ATOM 159 C LYS A 10 -4.308 -3.392 -3.660 1.00 0.00 C ATOM 160 O LYS A 10 -3.950 -4.568 -3.681 1.00 0.00 O ATOM 161 CB LYS A 10 -5.689 -3.245 -5.747 1.00 0.00 C ATOM 162 CG LYS A 10 -6.431 -2.223 -6.589 1.00 0.00 C ATOM 163 CD LYS A 10 -7.459 -2.869 -7.498 1.00 0.00 C ATOM 164 CE LYS A 10 -8.183 -1.820 -8.326 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.157 -2.430 -9.272 1.00 0.00 N ATOM 0 H LYS A 10 -3.363 -3.104 -6.623 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.826 -1.604 -4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.296 -4.028 -6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.389 -3.722 -5.061 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.927 -1.506 -5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.716 -1.663 -7.192 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.969 -3.585 -8.158 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.179 -3.428 -6.900 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.705 -1.131 -7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.454 -1.233 -8.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.628 -1.680 -9.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.656 -3.068 -9.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.868 -2.969 -8.738 1.00 0.00 H new ATOM 179 N CYS A 11 -4.464 -2.706 -2.547 1.00 0.00 N ATOM 180 CA CYS A 11 -4.212 -3.307 -1.254 1.00 0.00 C ATOM 181 C CYS A 11 -5.404 -4.063 -0.699 1.00 0.00 C ATOM 182 O CYS A 11 -6.540 -3.598 -0.726 1.00 0.00 O ATOM 183 CB CYS A 11 -3.762 -2.250 -0.251 1.00 0.00 C ATOM 184 SG CYS A 11 -4.933 -0.874 -0.021 1.00 0.00 S ATOM 0 H CYS A 11 -4.764 -1.732 -2.512 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.417 -4.036 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.593 -2.731 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.804 -1.844 -0.576 1.00 0.00 H new ATOM 189 N ARG A 12 -5.106 -5.232 -0.168 1.00 0.00 N ATOM 190 CA ARG A 12 -6.107 -6.082 0.451 1.00 0.00 C ATOM 191 C ARG A 12 -5.921 -6.019 1.964 1.00 0.00 C ATOM 192 O ARG A 12 -6.712 -6.572 2.735 1.00 0.00 O ATOM 193 CB ARG A 12 -5.964 -7.515 -0.058 1.00 0.00 C ATOM 194 CG ARG A 12 -6.152 -7.641 -1.560 1.00 0.00 C ATOM 195 CD ARG A 12 -5.747 -9.016 -2.060 1.00 0.00 C ATOM 196 NE ARG A 12 -4.315 -9.259 -1.884 1.00 0.00 N ATOM 197 CZ ARG A 12 -3.718 -10.422 -2.145 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.425 -11.448 -2.607 1.00 0.00 N ATOM 199 NH2 ARG A 12 -2.412 -10.555 -1.946 1.00 0.00 N ATOM 0 H ARG A 12 -4.163 -5.621 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.109 -5.737 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.977 -7.892 0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.695 -8.147 0.447 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.195 -7.454 -1.814 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.559 -6.880 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.313 -9.778 -1.525 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.004 -9.109 -3.115 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.738 -8.491 -1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.428 -11.347 -2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.965 -12.336 -2.806 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.867 -9.768 -1.594 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.954 -11.444 -2.145 1.00 0.00 H new ATOM 213 N ARG A 13 -4.840 -5.331 2.353 1.00 0.00 N ATOM 214 CA ARG A 13 -4.437 -5.123 3.746 1.00 0.00 C ATOM 215 C ARG A 13 -3.016 -4.585 3.768 1.00 0.00 C ATOM 216 O ARG A 13 -2.283 -4.747 2.794 1.00 0.00 O ATOM 217 CB ARG A 13 -4.514 -6.406 4.579 1.00 0.00 C ATOM 218 CG ARG A 13 -3.797 -7.596 3.964 1.00 0.00 C ATOM 219 CD ARG A 13 -4.369 -8.903 4.480 1.00 0.00 C ATOM 220 NE ARG A 13 -5.808 -8.994 4.223 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.559 -10.046 4.545 1.00 0.00 C ATOM 222 NH1 ARG A 13 -6.009 -11.111 5.119 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.864 -10.030 4.291 1.00 0.00 N ATOM 0 H ARG A 13 -4.205 -4.892 1.687 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.131 -4.411 4.193 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.090 -6.211 5.564 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.562 -6.666 4.728 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.888 -7.559 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.733 -7.544 4.196 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.859 -9.739 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.183 -8.986 5.551 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.264 -8.202 3.769 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.008 -11.125 5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.588 -11.914 5.364 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.288 -9.213 3.851 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.441 -10.834 4.537 1.00 0.00 H new ATOM 237 N ASP A 14 -2.642 -3.945 4.863 1.00 0.00 N ATOM 238 CA ASP A 14 -1.301 -3.369 5.009 1.00 0.00 C ATOM 239 C ASP A 14 -0.220 -4.419 4.762 1.00 0.00 C ATOM 240 O ASP A 14 0.762 -4.160 4.078 1.00 0.00 O ATOM 241 CB ASP A 14 -1.115 -2.769 6.407 1.00 0.00 C ATOM 242 CG ASP A 14 -1.946 -1.524 6.633 1.00 0.00 C ATOM 243 OD1 ASP A 14 -3.135 -1.527 6.254 1.00 0.00 O ATOM 244 OD2 ASP A 14 -1.414 -0.550 7.213 1.00 0.00 O ATOM 0 H ASP A 14 -3.247 -3.807 5.673 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.204 -2.580 4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.380 -3.516 7.155 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.062 -2.528 6.556 1.00 0.00 H new ATOM 249 N SER A 15 -0.419 -5.606 5.324 1.00 0.00 N ATOM 250 CA SER A 15 0.529 -6.710 5.181 1.00 0.00 C ATOM 251 C SER A 15 0.671 -7.159 3.724 1.00 0.00 C ATOM 252 O SER A 15 1.656 -7.790 3.351 1.00 0.00 O ATOM 253 CB SER A 15 0.064 -7.883 6.038 1.00 0.00 C ATOM 254 OG SER A 15 -0.345 -7.435 7.320 1.00 0.00 O ATOM 0 H SER A 15 -1.237 -5.832 5.889 1.00 0.00 H new ATOM 0 HA SER A 15 1.507 -6.361 5.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.763 -8.395 5.545 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.872 -8.608 6.141 1.00 0.00 H new ATOM 0 HG SER A 15 -0.641 -8.201 7.855 1.00 0.00 H new ATOM 260 N ASP A 16 -0.325 -6.831 2.910 1.00 0.00 N ATOM 261 CA ASP A 16 -0.324 -7.192 1.495 1.00 0.00 C ATOM 262 C ASP A 16 0.475 -6.163 0.691 1.00 0.00 C ATOM 263 O ASP A 16 0.787 -6.357 -0.488 1.00 0.00 O ATOM 264 CB ASP A 16 -1.774 -7.303 1.003 1.00 0.00 C ATOM 265 CG ASP A 16 -1.909 -7.578 -0.480 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.188 -8.446 -1.014 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.779 -6.956 -1.116 1.00 0.00 O ATOM 0 H ASP A 16 -1.151 -6.311 3.208 1.00 0.00 H new ATOM 0 HA ASP A 16 0.159 -8.159 1.354 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.273 -8.099 1.555 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.297 -6.376 1.238 1.00 0.00 H new ATOM 272 N CYS A 17 0.817 -5.069 1.350 1.00 0.00 N ATOM 273 CA CYS A 17 1.591 -4.005 0.735 1.00 0.00 C ATOM 274 C CYS A 17 3.083 -4.213 0.982 1.00 0.00 C ATOM 275 O CYS A 17 3.487 -4.687 2.041 1.00 0.00 O ATOM 276 CB CYS A 17 1.124 -2.656 1.270 1.00 0.00 C ATOM 277 SG CYS A 17 -0.544 -2.201 0.704 1.00 0.00 S ATOM 0 H CYS A 17 0.567 -4.894 2.323 1.00 0.00 H new ATOM 0 HA CYS A 17 1.432 -4.023 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.137 -2.680 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.829 -1.885 0.959 1.00 0.00 H new ATOM 282 N PRO A 18 3.925 -3.875 -0.009 1.00 0.00 N ATOM 283 CA PRO A 18 5.377 -4.044 0.096 1.00 0.00 C ATOM 284 C PRO A 18 6.031 -3.058 1.061 1.00 0.00 C ATOM 285 O PRO A 18 5.633 -1.896 1.150 1.00 0.00 O ATOM 286 CB PRO A 18 5.867 -3.794 -1.329 1.00 0.00 C ATOM 287 CG PRO A 18 4.834 -2.907 -1.932 1.00 0.00 C ATOM 288 CD PRO A 18 3.526 -3.320 -1.314 1.00 0.00 C ATOM 0 HA PRO A 18 5.634 -5.027 0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.848 -3.319 -1.333 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.962 -4.727 -1.885 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.050 -1.859 -1.725 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.807 -3.019 -3.016 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.850 -2.473 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.009 -4.060 -1.924 1.00 0.00 H new ATOM 296 N GLY A 19 7.045 -3.534 1.771 1.00 0.00 N ATOM 297 CA GLY A 19 7.759 -2.694 2.714 1.00 0.00 C ATOM 298 C GLY A 19 6.858 -2.137 3.795 1.00 0.00 C ATOM 299 O GLY A 19 6.124 -2.879 4.446 1.00 0.00 O ATOM 0 H GLY A 19 7.388 -4.493 1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.560 -3.272 3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.229 -1.870 2.177 1.00 0.00 H new ATOM 303 N GLU A 20 6.916 -0.828 3.981 1.00 0.00 N ATOM 304 CA GLU A 20 6.103 -0.161 4.985 1.00 0.00 C ATOM 305 C GLU A 20 4.839 0.420 4.365 1.00 0.00 C ATOM 306 O GLU A 20 4.123 1.182 5.013 1.00 0.00 O ATOM 307 CB GLU A 20 6.895 0.967 5.637 1.00 0.00 C ATOM 308 CG GLU A 20 8.182 0.529 6.307 1.00 0.00 C ATOM 309 CD GLU A 20 9.082 1.710 6.598 1.00 0.00 C ATOM 310 OE1 GLU A 20 8.580 2.711 7.155 1.00 0.00 O ATOM 311 OE2 GLU A 20 10.280 1.642 6.261 1.00 0.00 O ATOM 0 H GLU A 20 7.521 -0.204 3.447 1.00 0.00 H new ATOM 0 HA GLU A 20 5.825 -0.902 5.734 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.131 1.713 4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.263 1.456 6.378 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.951 0.008 7.236 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.705 -0.180 5.665 1.00 0.00 H new ATOM 318 N CYS A 21 4.565 0.072 3.111 1.00 0.00 N ATOM 319 CA CYS A 21 3.382 0.585 2.437 1.00 0.00 C ATOM 320 C CYS A 21 2.122 0.119 3.151 1.00 0.00 C ATOM 321 O CYS A 21 2.032 -1.026 3.596 1.00 0.00 O ATOM 322 CB CYS A 21 3.358 0.155 0.971 1.00 0.00 C ATOM 323 SG CYS A 21 4.737 0.822 -0.022 1.00 0.00 S ATOM 0 H CYS A 21 5.140 -0.556 2.549 1.00 0.00 H new ATOM 0 HA CYS A 21 3.418 1.674 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.382 -0.934 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.416 0.473 0.525 1.00 0.00 H new ATOM 328 N ILE A 22 1.165 1.016 3.280 1.00 0.00 N ATOM 329 CA ILE A 22 -0.078 0.709 3.963 1.00 0.00 C ATOM 330 C ILE A 22 -1.253 0.773 3.001 1.00 0.00 C ATOM 331 O ILE A 22 -1.146 1.334 1.909 1.00 0.00 O ATOM 332 CB ILE A 22 -0.325 1.674 5.137 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.574 3.100 4.634 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.866 1.641 6.077 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.910 4.084 5.733 1.00 0.00 C ATOM 0 H ILE A 22 1.224 1.968 2.919 1.00 0.00 H new ATOM 0 HA ILE A 22 0.011 -0.304 4.355 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.217 1.353 5.674 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.313 3.449 4.105 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.390 3.083 3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.692 2.324 6.909 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.999 0.629 6.460 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.763 1.946 5.538 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.073 5.071 5.300 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.814 3.760 6.248 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.085 4.131 6.444 1.00 0.00 H new ATOM 347 N CYS A 23 -2.370 0.203 3.408 1.00 0.00 N ATOM 348 CA CYS A 23 -3.559 0.211 2.578 1.00 0.00 C ATOM 349 C CYS A 23 -4.278 1.549 2.728 1.00 0.00 C ATOM 350 O CYS A 23 -5.015 1.763 3.689 1.00 0.00 O ATOM 351 CB CYS A 23 -4.480 -0.945 2.971 1.00 0.00 C ATOM 352 SG CYS A 23 -5.804 -1.285 1.766 1.00 0.00 S ATOM 0 H CYS A 23 -2.480 -0.270 4.305 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.274 0.081 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.880 -1.846 3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.932 -0.723 3.938 1.00 0.00 H new ATOM 357 N LYS A 24 -4.056 2.458 1.783 1.00 0.00 N ATOM 358 CA LYS A 24 -4.694 3.766 1.852 1.00 0.00 C ATOM 359 C LYS A 24 -6.141 3.679 1.366 1.00 0.00 C ATOM 360 O LYS A 24 -6.478 2.795 0.583 1.00 0.00 O ATOM 361 CB LYS A 24 -3.902 4.818 1.062 1.00 0.00 C ATOM 362 CG LYS A 24 -3.889 4.606 -0.443 1.00 0.00 C ATOM 363 CD LYS A 24 -3.220 5.761 -1.184 1.00 0.00 C ATOM 364 CE LYS A 24 -1.722 5.852 -0.909 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.413 6.507 0.393 1.00 0.00 N ATOM 0 H LYS A 24 -3.450 2.316 0.975 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.703 4.085 2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.321 5.802 1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.874 4.825 1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.366 3.678 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.912 4.492 -0.801 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.381 5.641 -2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.696 6.697 -0.893 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.294 4.849 -0.917 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.243 6.409 -1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.703 7.253 0.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.280 6.927 0.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.040 5.799 1.058 1.00 0.00 H new ATOM 379 N GLY A 25 -6.985 4.598 1.852 1.00 0.00 N ATOM 380 CA GLY A 25 -8.407 4.630 1.492 1.00 0.00 C ATOM 381 C GLY A 25 -8.673 4.512 -0.003 1.00 0.00 C ATOM 382 O GLY A 25 -9.716 4.012 -0.412 1.00 0.00 O ATOM 0 H GLY A 25 -6.704 5.334 2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.919 3.817 2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.842 5.561 1.855 1.00 0.00 H new ATOM 386 N ASN A 26 -7.717 4.964 -0.804 1.00 0.00 N ATOM 387 CA ASN A 26 -7.809 4.907 -2.264 1.00 0.00 C ATOM 388 C ASN A 26 -7.923 3.455 -2.758 1.00 0.00 C ATOM 389 O ASN A 26 -8.384 3.196 -3.868 1.00 0.00 O ATOM 390 CB ASN A 26 -6.575 5.601 -2.863 1.00 0.00 C ATOM 391 CG ASN A 26 -6.246 5.174 -4.280 1.00 0.00 C ATOM 392 OD1 ASN A 26 -7.011 5.393 -5.212 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.078 4.574 -4.442 1.00 0.00 N ATOM 0 H ASN A 26 -6.852 5.382 -0.462 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.711 5.424 -2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.736 6.679 -2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.714 5.399 -2.226 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.783 4.274 -5.371 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.472 4.412 -3.638 1.00 0.00 H new ATOM 400 N GLY A 27 -7.513 2.515 -1.916 1.00 0.00 N ATOM 401 CA GLY A 27 -7.579 1.111 -2.270 1.00 0.00 C ATOM 402 C GLY A 27 -6.266 0.609 -2.824 1.00 0.00 C ATOM 403 O GLY A 27 -6.170 -0.511 -3.326 1.00 0.00 O ATOM 0 H GLY A 27 -7.133 2.702 -0.988 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.849 0.527 -1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.367 0.959 -3.008 1.00 0.00 H new ATOM 407 N TYR A 28 -5.242 1.441 -2.719 1.00 0.00 N ATOM 408 CA TYR A 28 -3.917 1.083 -3.194 1.00 0.00 C ATOM 409 C TYR A 28 -2.909 1.189 -2.070 1.00 0.00 C ATOM 410 O TYR A 28 -3.175 1.780 -1.017 1.00 0.00 O ATOM 411 CB TYR A 28 -3.466 1.959 -4.370 1.00 0.00 C ATOM 412 CG TYR A 28 -4.081 1.586 -5.703 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.440 1.340 -5.828 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.289 1.467 -6.836 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.992 0.983 -7.042 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.832 1.114 -8.052 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.184 0.870 -8.150 1.00 0.00 C ATOM 418 OH TYR A 28 -5.732 0.509 -9.361 1.00 0.00 O ATOM 0 H TYR A 28 -5.305 2.372 -2.307 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.972 0.053 -3.546 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.712 2.997 -4.148 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.381 1.900 -4.455 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.077 1.429 -4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.228 1.654 -6.763 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.052 0.793 -7.122 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.201 1.029 -8.924 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.028 0.475 -10.042 1.00 0.00 H new ATOM 428 N CYS A 29 -1.756 0.613 -2.307 1.00 0.00 N ATOM 429 CA CYS A 29 -0.683 0.625 -1.334 1.00 0.00 C ATOM 430 C CYS A 29 0.025 1.970 -1.318 1.00 0.00 C ATOM 431 O CYS A 29 0.435 2.479 -2.362 1.00 0.00 O ATOM 432 CB CYS A 29 0.312 -0.494 -1.633 1.00 0.00 C ATOM 433 SG CYS A 29 -0.350 -2.159 -1.317 1.00 0.00 S ATOM 0 H CYS A 29 -1.532 0.124 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.116 0.460 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.620 -0.426 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.206 -0.346 -1.027 1.00 0.00 H new ATOM 438 N GLY A 30 0.158 2.537 -0.133 1.00 0.00 N ATOM 439 CA GLY A 30 0.814 3.809 0.020 1.00 0.00 C ATOM 440 C GLY A 30 0.882 4.215 1.471 1.00 0.00 C ATOM 441 O GLY A 30 1.534 3.499 2.251 1.00 0.00 O ATOM 442 OXT GLY A 30 0.247 5.226 1.832 1.00 0.00 O ATOM 0 H GLY A 30 -0.184 2.129 0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.821 3.754 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.278 4.569 -0.548 1.00 0.00 H new TER 446 GLY A 30