USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 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= -0.0147 (180deg=-0.0147) USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0.275 (180deg=0.223) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0229 (180deg=-0.266) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= 0.0576 (180deg=-1.72!) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.35! C(o=-3.6!,f=-2.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.357 8.796 7.991 1.00 0.00 N HETATM 2 CA PCA A 1 5.596 8.461 8.672 1.00 0.00 C HETATM 3 CB PCA A 1 5.138 8.188 10.115 1.00 0.00 C HETATM 4 CG PCA A 1 3.616 8.267 10.107 1.00 0.00 C HETATM 5 CD PCA A 1 3.263 8.514 8.660 1.00 0.00 C HETATM 6 OE PCA A 1 2.117 8.300 8.216 1.00 0.00 O HETATM 7 C PCA A 1 6.228 7.227 8.051 1.00 0.00 C HETATM 8 O PCA A 1 7.442 7.148 7.890 1.00 0.00 O HETATM 0 H2 PCA A 1 3.938 9.642 8.428 1.00 0.00 H new HETATM 0 HA PCA A 1 6.353 9.243 8.610 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.474 7.207 10.450 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.561 8.921 10.802 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.168 7.344 10.474 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.256 9.072 10.747 1.00 0.00 H new ATOM 15 N ARG A 2 5.378 6.273 7.695 1.00 0.00 N ATOM 16 CA ARG A 2 5.817 5.030 7.076 1.00 0.00 C ATOM 17 C ARG A 2 6.345 5.304 5.671 1.00 0.00 C ATOM 18 O ARG A 2 5.782 6.123 4.935 1.00 0.00 O ATOM 19 CB ARG A 2 4.664 4.010 7.028 1.00 0.00 C ATOM 20 CG ARG A 2 3.646 4.237 5.909 1.00 0.00 C ATOM 21 CD ARG A 2 2.796 5.483 6.126 1.00 0.00 C ATOM 22 NE ARG A 2 1.892 5.725 5.000 1.00 0.00 N ATOM 23 CZ ARG A 2 1.008 6.724 4.944 1.00 0.00 C ATOM 24 NH1 ARG A 2 0.893 7.585 5.953 1.00 0.00 N ATOM 25 NH2 ARG A 2 0.228 6.858 3.877 1.00 0.00 N ATOM 0 H ARG A 2 4.369 6.339 7.827 1.00 0.00 H new ATOM 0 HA ARG A 2 6.621 4.606 7.678 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.087 3.011 6.917 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.141 4.030 7.984 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.172 4.323 4.958 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.994 3.367 5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.215 5.372 7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.446 6.347 6.263 1.00 0.00 H new ATOM 0 HE ARG A 2 1.941 5.088 4.205 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.483 7.485 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.215 8.345 5.900 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.305 6.198 3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.448 7.620 3.832 1.00 0.00 H new ATOM 39 N ALA A 3 7.422 4.636 5.298 1.00 0.00 N ATOM 40 CA ALA A 3 8.001 4.826 3.982 1.00 0.00 C ATOM 41 C ALA A 3 7.324 3.926 2.959 1.00 0.00 C ATOM 42 O ALA A 3 7.119 2.737 3.192 1.00 0.00 O ATOM 43 CB ALA A 3 9.497 4.573 4.002 1.00 0.00 C ATOM 0 H ALA A 3 7.911 3.960 5.885 1.00 0.00 H new ATOM 0 HA ALA A 3 7.836 5.864 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.905 4.723 3.002 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.974 5.265 4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.689 3.549 4.322 1.00 0.00 H new ATOM 49 N CYS A 4 6.991 4.496 1.820 1.00 0.00 N ATOM 50 CA CYS A 4 6.349 3.741 0.760 1.00 0.00 C ATOM 51 C CYS A 4 6.823 4.245 -0.599 1.00 0.00 C ATOM 52 O CYS A 4 6.733 5.437 -0.897 1.00 0.00 O ATOM 53 CB CYS A 4 4.819 3.836 0.868 1.00 0.00 C ATOM 54 SG CYS A 4 3.927 2.856 -0.384 1.00 0.00 S ATOM 0 H CYS A 4 7.153 5.479 1.603 1.00 0.00 H new ATOM 0 HA CYS A 4 6.628 2.692 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.513 3.504 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.522 4.881 0.776 1.00 0.00 H new ATOM 59 N PRO A 5 7.355 3.337 -1.430 1.00 0.00 N ATOM 60 CA PRO A 5 7.859 3.671 -2.763 1.00 0.00 C ATOM 61 C PRO A 5 6.740 4.022 -3.737 1.00 0.00 C ATOM 62 O PRO A 5 5.599 3.592 -3.569 1.00 0.00 O ATOM 63 CB PRO A 5 8.571 2.390 -3.206 1.00 0.00 C ATOM 64 CG PRO A 5 7.895 1.303 -2.449 1.00 0.00 C ATOM 65 CD PRO A 5 7.507 1.904 -1.126 1.00 0.00 C ATOM 0 HA PRO A 5 8.504 4.549 -2.745 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.481 2.239 -4.282 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.636 2.429 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.018 0.940 -2.985 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.560 0.451 -2.311 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.580 1.474 -0.746 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.272 1.733 -0.368 1.00 0.00 H new ATOM 73 N ARG A 6 7.074 4.805 -4.755 1.00 0.00 N ATOM 74 CA ARG A 6 6.103 5.210 -5.763 1.00 0.00 C ATOM 75 C ARG A 6 5.637 4.002 -6.572 1.00 0.00 C ATOM 76 O ARG A 6 6.292 3.587 -7.527 1.00 0.00 O ATOM 77 CB ARG A 6 6.711 6.272 -6.686 1.00 0.00 C ATOM 78 CG ARG A 6 5.805 6.688 -7.838 1.00 0.00 C ATOM 79 CD ARG A 6 4.496 7.281 -7.344 1.00 0.00 C ATOM 80 NE ARG A 6 3.607 7.642 -8.452 1.00 0.00 N ATOM 81 CZ ARG A 6 2.399 8.183 -8.295 1.00 0.00 C ATOM 82 NH1 ARG A 6 1.931 8.428 -7.075 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.658 8.477 -9.359 1.00 0.00 N ATOM 0 H ARG A 6 8.013 5.173 -4.904 1.00 0.00 H new ATOM 0 HA ARG A 6 5.237 5.640 -5.260 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.957 7.154 -6.095 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.647 5.891 -7.094 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.322 7.418 -8.461 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.597 5.822 -8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.994 6.563 -6.695 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.703 8.165 -6.741 1.00 0.00 H new ATOM 0 HE ARG A 6 3.933 7.468 -9.403 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.497 8.202 -6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.006 8.842 -6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.014 8.289 -10.296 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.734 8.891 -9.238 1.00 0.00 H new ATOM 97 N ILE A 7 4.506 3.444 -6.173 1.00 0.00 N ATOM 98 CA ILE A 7 3.941 2.285 -6.838 1.00 0.00 C ATOM 99 C ILE A 7 2.424 2.311 -6.698 1.00 0.00 C ATOM 100 O ILE A 7 1.889 2.896 -5.756 1.00 0.00 O ATOM 101 CB ILE A 7 4.500 0.964 -6.251 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.154 -0.224 -7.157 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.961 0.734 -4.845 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.744 -1.540 -6.693 1.00 0.00 C ATOM 0 H ILE A 7 3.957 3.781 -5.382 1.00 0.00 H new ATOM 0 HA ILE A 7 4.219 2.326 -7.891 1.00 0.00 H new ATOM 0 HB ILE A 7 5.585 1.049 -6.197 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.070 -0.322 -7.213 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.508 -0.014 -8.166 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.364 -0.198 -4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.259 1.561 -4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.873 0.674 -4.878 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.455 -2.332 -7.384 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.831 -1.462 -6.664 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.371 -1.775 -5.696 1.00 0.00 H new ATOM 116 N LEU A 8 1.734 1.688 -7.636 1.00 0.00 N ATOM 117 CA LEU A 8 0.283 1.642 -7.603 1.00 0.00 C ATOM 118 C LEU A 8 -0.205 0.207 -7.682 1.00 0.00 C ATOM 119 O LEU A 8 -0.168 -0.416 -8.741 1.00 0.00 O ATOM 120 CB LEU A 8 -0.333 2.458 -8.743 1.00 0.00 C ATOM 121 CG LEU A 8 -0.517 3.950 -8.459 1.00 0.00 C ATOM 122 CD1 LEU A 8 0.806 4.691 -8.564 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.551 4.542 -9.401 1.00 0.00 C ATOM 0 H LEU A 8 2.155 1.207 -8.431 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.035 2.082 -6.658 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.296 2.349 -9.626 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.305 2.030 -8.989 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.879 4.064 -7.437 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.648 5.750 -8.358 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.511 4.282 -7.840 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.210 4.574 -9.570 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.672 5.604 -9.188 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.220 4.414 -10.432 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.505 4.033 -9.261 1.00 0.00 H new ATOM 135 N LYS A 9 -0.661 -0.311 -6.558 1.00 0.00 N ATOM 136 CA LYS A 9 -1.161 -1.670 -6.489 1.00 0.00 C ATOM 137 C LYS A 9 -2.292 -1.731 -5.478 1.00 0.00 C ATOM 138 O LYS A 9 -2.152 -1.224 -4.365 1.00 0.00 O ATOM 139 CB LYS A 9 -0.018 -2.622 -6.118 1.00 0.00 C ATOM 140 CG LYS A 9 -0.451 -4.051 -5.833 1.00 0.00 C ATOM 141 CD LYS A 9 -0.449 -4.324 -4.341 1.00 0.00 C ATOM 142 CE LYS A 9 -0.886 -5.745 -4.022 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.723 -6.060 -2.581 1.00 0.00 N ATOM 0 H LYS A 9 -0.695 0.194 -5.673 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.550 -1.981 -7.458 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.708 -2.632 -6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.493 -2.229 -5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.449 -4.222 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.220 -4.747 -6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.551 -4.154 -3.943 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.115 -3.619 -3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.930 -5.877 -4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.301 -6.447 -4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.063 -7.025 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.282 -5.991 -2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.274 -5.385 -2.014 1.00 0.00 H new ATOM 157 N LYS A 10 -3.412 -2.333 -5.870 1.00 0.00 N ATOM 158 CA LYS A 10 -4.559 -2.441 -4.979 1.00 0.00 C ATOM 159 C LYS A 10 -4.191 -3.235 -3.743 1.00 0.00 C ATOM 160 O LYS A 10 -3.643 -4.331 -3.835 1.00 0.00 O ATOM 161 CB LYS A 10 -5.757 -3.075 -5.680 1.00 0.00 C ATOM 162 CG LYS A 10 -6.633 -2.053 -6.376 1.00 0.00 C ATOM 163 CD LYS A 10 -8.055 -2.553 -6.549 1.00 0.00 C ATOM 164 CE LYS A 10 -9.060 -1.487 -6.129 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.880 -1.078 -4.704 1.00 0.00 N ATOM 0 H LYS A 10 -3.548 -2.750 -6.791 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.845 -1.432 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.403 -3.802 -6.411 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.353 -3.622 -4.949 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.641 -1.128 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.210 -1.816 -7.352 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.224 -2.828 -7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.203 -3.454 -5.953 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.953 -0.614 -6.773 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.072 -1.866 -6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.713 -0.540 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.771 -1.925 -4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.031 -0.483 -4.618 1.00 0.00 H new ATOM 179 N CYS A 11 -4.473 -2.661 -2.593 1.00 0.00 N ATOM 180 CA CYS A 11 -4.143 -3.297 -1.334 1.00 0.00 C ATOM 181 C CYS A 11 -5.287 -4.134 -0.788 1.00 0.00 C ATOM 182 O CYS A 11 -6.460 -3.768 -0.890 1.00 0.00 O ATOM 183 CB CYS A 11 -3.748 -2.243 -0.306 1.00 0.00 C ATOM 184 SG CYS A 11 -5.002 -0.946 -0.049 1.00 0.00 S ATOM 0 H CYS A 11 -4.931 -1.754 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.306 -3.969 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.550 -2.736 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.816 -1.774 -0.622 1.00 0.00 H new ATOM 189 N ARG A 12 -4.921 -5.256 -0.194 1.00 0.00 N ATOM 190 CA ARG A 12 -5.882 -6.157 0.415 1.00 0.00 C ATOM 191 C ARG A 12 -5.759 -6.042 1.930 1.00 0.00 C ATOM 192 O ARG A 12 -6.630 -6.479 2.682 1.00 0.00 O ATOM 193 CB ARG A 12 -5.635 -7.598 -0.039 1.00 0.00 C ATOM 194 CG ARG A 12 -5.551 -7.750 -1.552 1.00 0.00 C ATOM 195 CD ARG A 12 -6.768 -7.154 -2.253 1.00 0.00 C ATOM 196 NE ARG A 12 -8.031 -7.748 -1.799 1.00 0.00 N ATOM 197 CZ ARG A 12 -8.450 -8.975 -2.119 1.00 0.00 C ATOM 198 NH1 ARG A 12 -7.720 -9.747 -2.918 1.00 0.00 N ATOM 199 NH2 ARG A 12 -9.609 -9.422 -1.644 1.00 0.00 N ATOM 0 H ARG A 12 -3.952 -5.567 -0.121 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.891 -5.884 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.708 -7.958 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.437 -8.232 0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.647 -7.262 -1.916 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.467 -8.807 -1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.793 -6.079 -2.077 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.669 -7.299 -3.329 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.631 -7.184 -1.197 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.835 -9.403 -3.290 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.045 -10.683 -3.159 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.175 -8.828 -1.037 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.932 -10.359 -1.886 1.00 0.00 H new ATOM 213 N ARG A 13 -4.652 -5.428 2.344 1.00 0.00 N ATOM 214 CA ARG A 13 -4.322 -5.184 3.744 1.00 0.00 C ATOM 215 C ARG A 13 -2.934 -4.579 3.812 1.00 0.00 C ATOM 216 O ARG A 13 -2.171 -4.680 2.856 1.00 0.00 O ATOM 217 CB ARG A 13 -4.372 -6.456 4.599 1.00 0.00 C ATOM 218 CG ARG A 13 -3.446 -7.566 4.127 1.00 0.00 C ATOM 219 CD ARG A 13 -3.550 -8.798 5.013 1.00 0.00 C ATOM 220 NE ARG A 13 -4.846 -9.469 4.887 1.00 0.00 N ATOM 221 CZ ARG A 13 -5.215 -10.198 3.829 1.00 0.00 C ATOM 222 NH1 ARG A 13 -4.367 -10.400 2.822 1.00 0.00 N ATOM 223 NH2 ARG A 13 -6.429 -10.740 3.790 1.00 0.00 N ATOM 0 H ARG A 13 -3.944 -5.079 1.698 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.070 -4.504 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.117 -6.199 5.627 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.395 -6.832 4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.693 -7.834 3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.417 -7.205 4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.755 -9.497 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.393 -8.509 6.052 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.509 -9.374 5.656 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.430 -9.998 2.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.654 -10.957 2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.076 -10.599 4.566 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.713 -11.297 2.984 1.00 0.00 H new ATOM 237 N ASP A 14 -2.618 -3.950 4.927 1.00 0.00 N ATOM 238 CA ASP A 14 -1.313 -3.312 5.108 1.00 0.00 C ATOM 239 C ASP A 14 -0.181 -4.309 4.892 1.00 0.00 C ATOM 240 O ASP A 14 0.787 -4.024 4.197 1.00 0.00 O ATOM 241 CB ASP A 14 -1.199 -2.697 6.503 1.00 0.00 C ATOM 242 CG ASP A 14 -2.157 -1.543 6.708 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.840 -1.159 5.736 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.228 -1.027 7.838 1.00 0.00 O ATOM 0 H ASP A 14 -3.244 -3.863 5.728 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.228 -2.521 4.363 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.394 -3.465 7.252 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.178 -2.350 6.661 1.00 0.00 H new ATOM 249 N SER A 15 -0.326 -5.488 5.483 1.00 0.00 N ATOM 250 CA SER A 15 0.671 -6.548 5.360 1.00 0.00 C ATOM 251 C SER A 15 0.771 -7.059 3.918 1.00 0.00 C ATOM 252 O SER A 15 1.745 -7.711 3.551 1.00 0.00 O ATOM 253 CB SER A 15 0.318 -7.700 6.305 1.00 0.00 C ATOM 254 OG SER A 15 1.289 -8.729 6.257 1.00 0.00 O ATOM 0 H SER A 15 -1.131 -5.737 6.057 1.00 0.00 H new ATOM 0 HA SER A 15 1.642 -6.136 5.634 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.236 -7.323 7.325 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.657 -8.106 6.036 1.00 0.00 H new ATOM 0 HG SER A 15 1.035 -9.448 6.873 1.00 0.00 H new ATOM 260 N ASP A 16 -0.241 -6.756 3.115 1.00 0.00 N ATOM 261 CA ASP A 16 -0.275 -7.168 1.714 1.00 0.00 C ATOM 262 C ASP A 16 0.478 -6.154 0.851 1.00 0.00 C ATOM 263 O ASP A 16 0.824 -6.417 -0.305 1.00 0.00 O ATOM 264 CB ASP A 16 -1.740 -7.359 1.273 1.00 0.00 C ATOM 265 CG ASP A 16 -2.041 -6.916 -0.146 1.00 0.00 C ATOM 266 OD1 ASP A 16 -2.228 -5.700 -0.368 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.103 -7.780 -1.044 1.00 0.00 O ATOM 0 H ASP A 16 -1.057 -6.221 3.412 1.00 0.00 H new ATOM 0 HA ASP A 16 0.232 -8.125 1.587 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.000 -8.413 1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.385 -6.806 1.956 1.00 0.00 H new ATOM 272 N CYS A 17 0.754 -5.004 1.442 1.00 0.00 N ATOM 273 CA CYS A 17 1.484 -3.943 0.770 1.00 0.00 C ATOM 274 C CYS A 17 2.988 -4.108 0.972 1.00 0.00 C ATOM 275 O CYS A 17 3.439 -4.547 2.029 1.00 0.00 O ATOM 276 CB CYS A 17 1.008 -2.583 1.275 1.00 0.00 C ATOM 277 SG CYS A 17 -0.620 -2.105 0.619 1.00 0.00 S ATOM 0 H CYS A 17 0.479 -4.780 2.398 1.00 0.00 H new ATOM 0 HA CYS A 17 1.286 -4.003 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.962 -2.603 2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.740 -1.824 1.000 1.00 0.00 H new ATOM 282 N PRO A 18 3.786 -3.780 -0.058 1.00 0.00 N ATOM 283 CA PRO A 18 5.246 -3.911 -0.005 1.00 0.00 C ATOM 284 C PRO A 18 5.908 -2.919 0.950 1.00 0.00 C ATOM 285 O PRO A 18 5.470 -1.774 1.080 1.00 0.00 O ATOM 286 CB PRO A 18 5.684 -3.633 -1.443 1.00 0.00 C ATOM 287 CG PRO A 18 4.590 -2.802 -2.022 1.00 0.00 C ATOM 288 CD PRO A 18 3.323 -3.267 -1.361 1.00 0.00 C ATOM 0 HA PRO A 18 5.540 -4.892 0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.638 -3.106 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.815 -4.559 -2.002 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.763 -1.743 -1.833 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.535 -2.928 -3.103 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.610 -2.452 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.826 -4.042 -1.945 1.00 0.00 H new ATOM 296 N GLY A 19 6.969 -3.369 1.608 1.00 0.00 N ATOM 297 CA GLY A 19 7.690 -2.522 2.540 1.00 0.00 C ATOM 298 C GLY A 19 6.813 -2.030 3.671 1.00 0.00 C ATOM 299 O GLY A 19 6.131 -2.820 4.320 1.00 0.00 O ATOM 0 H GLY A 19 7.345 -4.312 1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.533 -3.076 2.953 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.102 -1.666 2.005 1.00 0.00 H new ATOM 303 N GLU A 20 6.827 -0.726 3.897 1.00 0.00 N ATOM 304 CA GLU A 20 6.023 -0.126 4.949 1.00 0.00 C ATOM 305 C GLU A 20 4.768 0.514 4.365 1.00 0.00 C ATOM 306 O GLU A 20 4.123 1.332 5.018 1.00 0.00 O ATOM 307 CB GLU A 20 6.833 0.931 5.696 1.00 0.00 C ATOM 308 CG GLU A 20 8.109 0.401 6.325 1.00 0.00 C ATOM 309 CD GLU A 20 8.966 1.507 6.910 1.00 0.00 C ATOM 310 OE1 GLU A 20 8.560 2.690 6.810 1.00 0.00 O ATOM 311 OE2 GLU A 20 10.041 1.197 7.461 1.00 0.00 O ATOM 0 H GLU A 20 7.388 -0.061 3.364 1.00 0.00 H new ATOM 0 HA GLU A 20 5.730 -0.913 5.644 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.087 1.734 5.005 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.209 1.367 6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.856 -0.312 7.109 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.683 -0.142 5.574 1.00 0.00 H new ATOM 318 N CYS A 21 4.418 0.137 3.139 1.00 0.00 N ATOM 319 CA CYS A 21 3.232 0.685 2.499 1.00 0.00 C ATOM 320 C CYS A 21 1.984 0.212 3.225 1.00 0.00 C ATOM 321 O CYS A 21 1.903 -0.938 3.656 1.00 0.00 O ATOM 322 CB CYS A 21 3.162 0.280 1.026 1.00 0.00 C ATOM 323 SG CYS A 21 4.506 0.949 -0.005 1.00 0.00 S ATOM 0 H CYS A 21 4.934 -0.539 2.576 1.00 0.00 H new ATOM 0 HA CYS A 21 3.291 1.772 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.178 -0.808 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.208 0.611 0.616 1.00 0.00 H new ATOM 328 N ILE A 22 1.017 1.097 3.363 1.00 0.00 N ATOM 329 CA ILE A 22 -0.221 0.760 4.040 1.00 0.00 C ATOM 330 C ILE A 22 -1.389 0.827 3.072 1.00 0.00 C ATOM 331 O ILE A 22 -1.306 1.476 2.024 1.00 0.00 O ATOM 332 CB ILE A 22 -0.495 1.682 5.247 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.502 3.149 4.819 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.540 1.448 6.341 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.981 4.090 5.903 1.00 0.00 C ATOM 0 H ILE A 22 1.064 2.055 3.016 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.112 -0.258 4.415 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.480 1.440 5.645 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.505 3.437 4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.141 3.261 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.333 2.106 7.185 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.493 0.410 6.670 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.536 1.661 5.951 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.960 5.114 5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.000 3.828 6.188 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.328 4.006 6.772 1.00 0.00 H new ATOM 347 N CYS A 23 -2.469 0.155 3.418 1.00 0.00 N ATOM 348 CA CYS A 23 -3.654 0.135 2.583 1.00 0.00 C ATOM 349 C CYS A 23 -4.437 1.431 2.768 1.00 0.00 C ATOM 350 O CYS A 23 -5.205 1.578 3.720 1.00 0.00 O ATOM 351 CB CYS A 23 -4.516 -1.079 2.937 1.00 0.00 C ATOM 352 SG CYS A 23 -5.835 -1.442 1.733 1.00 0.00 S ATOM 0 H CYS A 23 -2.550 -0.388 4.278 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.362 0.056 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.871 -1.953 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.968 -0.915 3.915 1.00 0.00 H new ATOM 357 N LYS A 24 -4.228 2.382 1.864 1.00 0.00 N ATOM 358 CA LYS A 24 -4.914 3.664 1.957 1.00 0.00 C ATOM 359 C LYS A 24 -6.363 3.545 1.481 1.00 0.00 C ATOM 360 O LYS A 24 -6.694 2.637 0.725 1.00 0.00 O ATOM 361 CB LYS A 24 -4.149 4.742 1.179 1.00 0.00 C ATOM 362 CG LYS A 24 -4.118 4.546 -0.329 1.00 0.00 C ATOM 363 CD LYS A 24 -2.778 4.975 -0.910 1.00 0.00 C ATOM 364 CE LYS A 24 -2.420 6.401 -0.524 1.00 0.00 C ATOM 365 NZ LYS A 24 -0.974 6.683 -0.733 1.00 0.00 N ATOM 0 H LYS A 24 -3.597 2.291 1.068 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.941 3.966 3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.597 5.712 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.124 4.776 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.302 3.498 -0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.919 5.123 -0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.998 4.298 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.810 4.891 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.015 7.098 -1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.676 6.570 0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.834 7.706 -0.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.434 6.359 0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.642 6.181 -1.581 1.00 0.00 H new ATOM 379 N GLY A 25 -7.216 4.462 1.953 1.00 0.00 N ATOM 380 CA GLY A 25 -8.642 4.464 1.611 1.00 0.00 C ATOM 381 C GLY A 25 -8.926 4.294 0.126 1.00 0.00 C ATOM 382 O GLY A 25 -9.945 3.725 -0.256 1.00 0.00 O ATOM 0 H GLY A 25 -6.939 5.218 2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.137 3.662 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.084 5.401 1.949 1.00 0.00 H new ATOM 386 N ASN A 26 -8.012 4.782 -0.703 1.00 0.00 N ATOM 387 CA ASN A 26 -8.128 4.685 -2.161 1.00 0.00 C ATOM 388 C ASN A 26 -8.144 3.213 -2.616 1.00 0.00 C ATOM 389 O ASN A 26 -8.548 2.887 -3.733 1.00 0.00 O ATOM 390 CB ASN A 26 -6.965 5.468 -2.796 1.00 0.00 C ATOM 391 CG ASN A 26 -6.607 5.030 -4.205 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.350 4.653 -4.390 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.430 5.055 -5.113 1.00 0.00 N flip ATOM 0 H ASN A 26 -7.167 5.258 -0.388 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.072 5.121 -2.489 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.223 6.527 -2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.085 5.364 -2.162 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.388 5.352 -4.925 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.157 4.779 -6.056 1.00 0.00 H new ATOM 400 N GLY A 27 -7.720 2.326 -1.731 1.00 0.00 N ATOM 401 CA GLY A 27 -7.699 0.915 -2.039 1.00 0.00 C ATOM 402 C GLY A 27 -6.414 0.520 -2.723 1.00 0.00 C ATOM 403 O GLY A 27 -6.345 -0.510 -3.403 1.00 0.00 O ATOM 0 H GLY A 27 -7.387 2.562 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.816 0.339 -1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.545 0.668 -2.680 1.00 0.00 H new ATOM 407 N TYR A 28 -5.392 1.335 -2.515 1.00 0.00 N ATOM 408 CA TYR A 28 -4.071 1.100 -3.075 1.00 0.00 C ATOM 409 C TYR A 28 -3.033 1.181 -1.974 1.00 0.00 C ATOM 410 O TYR A 28 -3.293 1.702 -0.887 1.00 0.00 O ATOM 411 CB TYR A 28 -3.716 2.117 -4.168 1.00 0.00 C ATOM 412 CG TYR A 28 -4.239 1.788 -5.553 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.554 1.393 -5.756 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.405 1.876 -6.664 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.024 1.096 -7.019 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.869 1.581 -7.929 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.178 1.190 -8.100 1.00 0.00 C ATOM 418 OH TYR A 28 -5.643 0.893 -9.357 1.00 0.00 O ATOM 0 H TYR A 28 -5.456 2.182 -1.950 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.080 0.108 -3.526 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.103 3.092 -3.873 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.631 2.207 -4.219 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.221 1.317 -4.910 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.377 2.180 -6.533 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.051 0.791 -7.158 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.209 1.656 -8.781 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.921 1.010 -10.009 1.00 0.00 H new ATOM 428 N CYS A 29 -1.864 0.676 -2.273 1.00 0.00 N ATOM 429 CA CYS A 29 -0.761 0.685 -1.331 1.00 0.00 C ATOM 430 C CYS A 29 -0.081 2.048 -1.307 1.00 0.00 C ATOM 431 O CYS A 29 0.334 2.556 -2.348 1.00 0.00 O ATOM 432 CB CYS A 29 0.250 -0.395 -1.716 1.00 0.00 C ATOM 433 SG CYS A 29 -0.331 -2.090 -1.392 1.00 0.00 S ATOM 0 H CYS A 29 -1.644 0.247 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.152 0.480 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.486 -0.298 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.176 -0.226 -1.166 1.00 0.00 H new ATOM 438 N GLY A 30 0.025 2.644 -0.126 1.00 0.00 N ATOM 439 CA GLY A 30 0.662 3.939 -0.019 1.00 0.00 C ATOM 440 C GLY A 30 0.554 4.528 1.368 1.00 0.00 C ATOM 441 O GLY A 30 1.047 3.905 2.325 1.00 0.00 O ATOM 442 OXT GLY A 30 -0.034 5.628 1.500 1.00 0.00 O ATOM 0 H GLY A 30 -0.317 2.256 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.714 3.846 -0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.208 4.623 -0.736 1.00 0.00 H new TER 446 GLY A 30