USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (12 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 8 DBB HB3 : A 8 DBB CB : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 8 DBB H1 : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBB H : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB3 : A 10 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -109:sc= 0.0112 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.95 K(o=-1.9,f=-4.8!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.357 USER MOD Single : A 19 SER OG : rot 52:sc= 0.303 USER MOD Single : A 24 THR OG1 : rot 170:sc= -0.184 USER MOD Single : A 27 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.388 K(o=-0.39,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.051 -1.097 6.223 1.00 0.00 N ATOM 2 CA ALA A 1 -13.537 0.307 6.244 1.00 0.00 C ATOM 3 C ALA A 1 -14.484 0.577 5.079 1.00 0.00 C ATOM 4 O ALA A 1 -14.276 0.083 3.971 1.00 0.00 O ATOM 5 CB ALA A 1 -12.363 1.272 6.204 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.485 -1.626 7.006 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.311 -1.541 5.319 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.016 -1.108 6.329 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.089 0.461 7.171 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.734 2.297 6.220 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.724 1.104 7.071 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.788 1.108 5.292 1.00 0.00 H new ATOM 13 N ASP A 2 -15.524 1.362 5.337 1.00 0.00 N ATOM 14 CA ASP A 2 -16.502 1.697 4.309 1.00 0.00 C ATOM 15 C ASP A 2 -16.112 2.981 3.583 1.00 0.00 C ATOM 16 O ASP A 2 -16.171 3.055 2.357 1.00 0.00 O ATOM 17 CB ASP A 2 -17.893 1.850 4.929 1.00 0.00 C ATOM 18 CG ASP A 2 -18.988 1.306 4.032 1.00 0.00 C ATOM 19 OD1 ASP A 2 -18.788 0.226 3.439 1.00 0.00 O ATOM 20 OD2 ASP A 2 -20.045 1.963 3.923 1.00 0.00 O ATOM 0 H ASP A 2 -15.711 1.778 6.249 1.00 0.00 H new ATOM 0 HA ASP A 2 -16.522 0.883 3.584 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.920 1.331 5.887 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -18.083 2.904 5.132 1.00 0.00 H new ATOM 25 N ARG A 3 -15.713 3.991 4.351 1.00 0.00 N ATOM 26 CA ARG A 3 -15.312 5.271 3.781 1.00 0.00 C ATOM 27 C ARG A 3 -13.797 5.339 3.608 1.00 0.00 C ATOM 28 O ARG A 3 -13.063 5.565 4.569 1.00 0.00 O ATOM 29 CB ARG A 3 -15.791 6.421 4.672 1.00 0.00 C ATOM 30 CG ARG A 3 -16.986 7.171 4.106 1.00 0.00 C ATOM 31 CD ARG A 3 -18.278 6.772 4.803 1.00 0.00 C ATOM 32 NE ARG A 3 -18.533 7.583 5.991 1.00 0.00 N ATOM 33 CZ ARG A 3 -18.887 8.866 5.952 1.00 0.00 C ATOM 34 NH1 ARG A 3 -19.029 9.487 4.788 1.00 0.00 N ATOM 35 NH2 ARG A 3 -19.100 9.529 7.080 1.00 0.00 N ATOM 0 H ARG A 3 -15.659 3.947 5.369 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.775 5.366 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -16.053 6.025 5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.969 7.122 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.829 8.244 4.216 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -17.071 6.969 3.038 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -19.111 6.875 4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -18.227 5.721 5.086 1.00 0.00 H new ATOM 0 HE ARG A 3 -18.434 7.140 6.905 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.867 8.981 3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -19.300 10.470 4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -18.993 9.056 7.977 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -19.371 10.512 7.050 1.00 0.00 H new ATOM 49 N GLY A 4 -13.339 5.142 2.376 1.00 0.00 N ATOM 50 CA GLY A 4 -11.914 5.185 2.100 1.00 0.00 C ATOM 51 C GLY A 4 -11.567 4.591 0.748 1.00 0.00 C ATOM 52 O GLY A 4 -11.377 3.381 0.626 1.00 0.00 O ATOM 0 H GLY A 4 -13.928 4.954 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.571 6.219 2.138 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.379 4.643 2.880 1.00 0.00 H new ATOM 56 N TRP A 5 -11.485 5.444 -0.268 1.00 0.00 N ATOM 57 CA TRP A 5 -11.159 4.997 -1.617 1.00 0.00 C ATOM 58 C TRP A 5 -9.686 5.261 -1.934 1.00 0.00 C ATOM 59 O TRP A 5 -8.860 5.362 -1.027 1.00 0.00 O ATOM 60 CB TRP A 5 -12.061 5.698 -2.636 1.00 0.00 C ATOM 61 CG TRP A 5 -12.510 4.797 -3.746 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.824 3.736 -4.266 1.00 0.00 C ATOM 63 CD2 TRP A 5 -13.741 4.874 -4.472 1.00 0.00 C ATOM 64 NE1 TRP A 5 -12.553 3.151 -5.272 1.00 0.00 N ATOM 65 CE2 TRP A 5 -13.734 3.831 -5.418 1.00 0.00 C ATOM 66 CE3 TRP A 5 -14.849 5.725 -4.414 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -14.793 3.617 -6.297 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -15.899 5.510 -5.288 1.00 0.00 C ATOM 69 CH2 TRP A 5 -15.864 4.464 -6.218 1.00 0.00 C ATOM 0 H TRP A 5 -11.640 6.449 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.331 3.922 -1.677 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.937 6.096 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.527 6.548 -3.060 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.851 3.406 -3.934 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -12.263 2.342 -5.821 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.884 6.535 -3.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -14.769 2.811 -7.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -16.761 6.160 -5.253 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -16.700 4.323 -6.887 1.00 0.00 H new ATOM 80 N ILE A 6 -9.360 5.371 -3.222 1.00 0.00 N ATOM 81 CA ILE A 6 -7.988 5.622 -3.645 1.00 0.00 C ATOM 82 C ILE A 6 -7.088 4.431 -3.328 1.00 0.00 C ATOM 83 O ILE A 6 -6.338 4.449 -2.352 1.00 0.00 O ATOM 84 CB ILE A 6 -7.416 6.882 -2.967 1.00 0.00 C ATOM 85 CG1 ILE A 6 -8.368 8.067 -3.153 1.00 0.00 C ATOM 86 CG2 ILE A 6 -6.038 7.210 -3.526 1.00 0.00 C ATOM 87 CD1 ILE A 6 -8.624 8.840 -1.876 1.00 0.00 C ATOM 0 H ILE A 6 -10.029 5.290 -3.988 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.011 5.777 -4.724 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.315 6.685 -1.900 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.953 8.743 -3.901 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.318 7.702 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.649 8.103 -3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.363 6.373 -3.344 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.114 7.389 -4.599 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.306 9.665 -2.081 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.068 8.178 -1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.682 9.234 -1.494 1.00 0.00 H new ATOM 99 N LYS A 7 -7.166 3.399 -4.161 1.00 0.00 N ATOM 100 CA LYS A 7 -6.356 2.201 -3.972 1.00 0.00 C ATOM 101 C LYS A 7 -4.870 2.533 -4.061 1.00 0.00 C ATOM 102 O LYS A 7 -4.460 3.373 -4.862 1.00 0.00 O ATOM 103 CB LYS A 7 -6.719 1.143 -5.016 1.00 0.00 C ATOM 104 CG LYS A 7 -6.437 1.576 -6.446 1.00 0.00 C ATOM 105 CD LYS A 7 -7.657 2.222 -7.086 1.00 0.00 C ATOM 106 CE LYS A 7 -7.370 3.649 -7.525 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.502 4.232 -8.295 1.00 0.00 N ATOM 0 H LYS A 7 -7.782 3.368 -4.974 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.563 1.804 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.162 0.230 -4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.777 0.899 -4.921 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.604 2.279 -6.456 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.131 0.711 -7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.972 1.632 -7.947 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.485 2.218 -6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.172 4.265 -6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.468 3.666 -8.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.266 5.205 -8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.675 3.659 -9.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.357 4.240 -7.703 1.00 0.00 H new HETATM 121 N DBB A 8 -4.068 1.875 -3.229 1.00 0.00 N HETATM 122 CA DBB A 8 -2.630 2.104 -3.213 1.00 0.00 C HETATM 123 C DBB A 8 -2.321 3.577 -2.937 1.00 0.00 C HETATM 124 O DBB A 8 -1.498 4.187 -3.619 1.00 0.00 O HETATM 125 CB DBB A 8 -1.970 1.202 -2.173 1.00 0.00 C HETATM 126 CG DBB A 8 -0.500 1.498 -1.971 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.032 1.358 -2.912 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.379 2.528 -1.636 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.093 0.822 -1.219 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -2.086 0.162 -2.478 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.223 1.857 -4.193 1.00 0.00 H new ATOM 133 N LEU A 9 -3.006 4.142 -1.949 1.00 0.00 N ATOM 134 CA LEU A 9 -2.830 5.548 -1.594 1.00 0.00 C ATOM 135 C LEU A 9 -1.439 5.832 -1.029 1.00 0.00 C ATOM 136 O LEU A 9 -0.848 6.874 -1.310 1.00 0.00 O ATOM 137 CB LEU A 9 -3.904 5.968 -0.585 1.00 0.00 C ATOM 138 CG LEU A 9 -3.638 7.285 0.151 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.946 7.993 0.467 1.00 0.00 C ATOM 140 CD2 LEU A 9 -2.846 7.029 1.426 1.00 0.00 C ATOM 0 H LEU A 9 -3.691 3.647 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.934 6.133 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.857 6.050 -1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.014 5.174 0.154 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.047 7.931 -0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.737 8.926 0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.477 8.207 -0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.563 7.353 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.665 7.974 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.413 6.365 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.893 6.564 1.175 1.00 0.00 H new HETATM 152 N DBB A 10 -0.931 4.916 -0.220 1.00 0.00 N HETATM 153 CA DBB A 10 0.381 5.090 0.398 1.00 0.00 C HETATM 154 C DBB A 10 0.688 3.949 1.363 1.00 0.00 C HETATM 155 O DBB A 10 0.429 2.782 1.070 1.00 0.00 O HETATM 156 CB DBB A 10 1.477 5.217 -0.668 1.00 0.00 C HETATM 157 CG DBB A 10 2.863 5.395 -0.075 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.886 6.300 0.532 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.106 4.534 0.548 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.595 5.479 -0.879 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.252 6.066 -1.313 1.00 0.00 H new HETATM 0 HA DBB A 10 0.360 6.017 0.972 1.00 0.00 H new HETATM 0 H DBB A 10 -1.504 4.107 0.019 1.00 0.00 H new ATOM 164 N LYS A 11 1.232 4.302 2.524 1.00 0.00 N ATOM 165 CA LYS A 11 1.572 3.319 3.548 1.00 0.00 C ATOM 166 C LYS A 11 0.319 2.670 4.137 1.00 0.00 C ATOM 167 O LYS A 11 0.412 1.696 4.885 1.00 0.00 O ATOM 168 CB LYS A 11 2.387 3.977 4.662 1.00 0.00 C ATOM 169 CG LYS A 11 3.747 4.480 4.209 1.00 0.00 C ATOM 170 CD LYS A 11 4.417 5.320 5.285 1.00 0.00 C ATOM 171 CE LYS A 11 5.361 4.486 6.138 1.00 0.00 C ATOM 172 NZ LYS A 11 6.788 4.817 5.872 1.00 0.00 N ATOM 0 H LYS A 11 1.448 5.266 2.780 1.00 0.00 H new ATOM 0 HA LYS A 11 2.168 2.539 3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.818 4.812 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.526 3.259 5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.385 3.632 3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.633 5.073 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.971 6.135 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.656 5.773 5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.140 4.652 7.192 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.191 3.428 5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.399 4.227 6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.006 4.634 4.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.957 5.821 6.086 1.00 0.00 H new ATOM 186 N ASP A 12 -0.853 3.208 3.801 1.00 0.00 N ATOM 187 CA ASP A 12 -2.114 2.671 4.302 1.00 0.00 C ATOM 188 C ASP A 12 -2.640 1.557 3.397 1.00 0.00 C ATOM 189 O ASP A 12 -3.846 1.320 3.329 1.00 0.00 O ATOM 190 CB ASP A 12 -3.156 3.787 4.419 1.00 0.00 C ATOM 191 CG ASP A 12 -3.464 4.141 5.860 1.00 0.00 C ATOM 192 OD1 ASP A 12 -4.039 3.290 6.571 1.00 0.00 O ATOM 193 OD2 ASP A 12 -3.130 5.269 6.279 1.00 0.00 O ATOM 0 H ASP A 12 -0.954 4.014 3.185 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.930 2.248 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.794 4.674 3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.074 3.477 3.920 1.00 0.00 H new ATOM 198 N CYS A 13 -1.729 0.877 2.705 1.00 0.00 N ATOM 199 CA CYS A 13 -2.100 -0.211 1.808 1.00 0.00 C ATOM 200 C CYS A 13 -1.478 -1.527 2.275 1.00 0.00 C ATOM 201 O CYS A 13 -0.432 -1.937 1.773 1.00 0.00 O ATOM 202 CB CYS A 13 -1.641 0.099 0.383 1.00 0.00 C ATOM 203 SG CYS A 13 -2.678 1.312 -0.498 1.00 0.00 S ATOM 0 H CYS A 13 -0.727 1.062 2.749 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.185 -0.310 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.617 0.472 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.623 -0.828 -0.189 1.00 0.00 H new ATOM 208 N PRO A 14 -2.110 -2.203 3.249 1.00 0.00 N ATOM 209 CA PRO A 14 -1.618 -3.461 3.787 1.00 0.00 C ATOM 210 C PRO A 14 -2.195 -4.678 3.070 1.00 0.00 C ATOM 211 O PRO A 14 -2.433 -5.716 3.687 1.00 0.00 O ATOM 212 CB PRO A 14 -2.100 -3.418 5.239 1.00 0.00 C ATOM 213 CG PRO A 14 -3.265 -2.470 5.267 1.00 0.00 C ATOM 214 CD PRO A 14 -3.349 -1.797 3.915 1.00 0.00 C ATOM 0 HA PRO A 14 -0.539 -3.561 3.673 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.397 -4.410 5.580 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.305 -3.078 5.903 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.189 -3.007 5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.135 -1.728 6.055 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.228 -2.123 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.416 -0.713 4.010 1.00 0.00 H new ATOM 222 N ASN A 15 -2.415 -4.548 1.765 1.00 0.00 N ATOM 223 CA ASN A 15 -2.959 -5.645 0.973 1.00 0.00 C ATOM 224 C ASN A 15 -3.076 -5.253 -0.501 1.00 0.00 C ATOM 225 O ASN A 15 -2.159 -5.491 -1.286 1.00 0.00 O ATOM 226 CB ASN A 15 -4.324 -6.073 1.523 1.00 0.00 C ATOM 227 CG ASN A 15 -4.239 -7.332 2.364 1.00 0.00 C ATOM 228 OD1 ASN A 15 -3.599 -8.309 1.975 1.00 0.00 O ATOM 229 ND2 ASN A 15 -4.885 -7.314 3.523 1.00 0.00 N ATOM 0 H ASN A 15 -2.226 -3.697 1.236 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.272 -6.488 1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.740 -5.265 2.125 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.011 -6.239 0.693 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.863 -8.132 4.132 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.403 -6.482 3.805 1.00 0.00 H new ATOM 236 N VAL A 16 -4.206 -4.652 -0.873 1.00 0.00 N ATOM 237 CA VAL A 16 -4.434 -4.232 -2.253 1.00 0.00 C ATOM 238 C VAL A 16 -4.071 -5.340 -3.240 1.00 0.00 C ATOM 239 O VAL A 16 -2.962 -5.369 -3.774 1.00 0.00 O ATOM 240 CB VAL A 16 -3.621 -2.970 -2.597 1.00 0.00 C ATOM 241 CG1 VAL A 16 -4.017 -2.435 -3.964 1.00 0.00 C ATOM 242 CG2 VAL A 16 -3.807 -1.907 -1.525 1.00 0.00 C ATOM 0 H VAL A 16 -4.977 -4.446 -0.237 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.497 -4.009 -2.340 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.565 -3.238 -2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.432 -1.543 -4.189 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.826 -3.195 -4.721 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.077 -2.182 -3.963 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.225 -1.023 -1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.862 -1.640 -1.456 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.468 -2.295 -0.565 1.00 0.00 H new ATOM 252 N ILE A 17 -5.013 -6.248 -3.478 1.00 0.00 N ATOM 253 CA ILE A 17 -4.791 -7.353 -4.400 1.00 0.00 C ATOM 254 C ILE A 17 -5.983 -7.534 -5.330 1.00 0.00 C ATOM 255 O ILE A 17 -7.133 -7.541 -4.892 1.00 0.00 O ATOM 256 CB ILE A 17 -4.536 -8.680 -3.658 1.00 0.00 C ATOM 257 CG1 ILE A 17 -3.623 -8.458 -2.449 1.00 0.00 C ATOM 258 CG2 ILE A 17 -3.929 -9.704 -4.606 1.00 0.00 C ATOM 259 CD1 ILE A 17 -4.366 -8.416 -1.131 1.00 0.00 C ATOM 0 H ILE A 17 -5.936 -6.239 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.904 -7.099 -4.980 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.490 -9.063 -3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.881 -9.255 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.080 -7.522 -2.581 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.754 -10.637 -4.070 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.615 -9.885 -5.434 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.983 -9.325 -4.994 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.657 -8.256 -0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.090 -7.601 -1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.887 -9.361 -0.977 1.00 0.00 H new ATOM 271 N SER A 18 -5.695 -7.682 -6.615 1.00 0.00 N ATOM 272 CA SER A 18 -6.734 -7.866 -7.623 1.00 0.00 C ATOM 273 C SER A 18 -6.119 -7.968 -9.015 1.00 0.00 C ATOM 274 O SER A 18 -6.556 -8.770 -9.841 1.00 0.00 O ATOM 275 CB SER A 18 -7.735 -6.709 -7.577 1.00 0.00 C ATOM 276 OG SER A 18 -7.164 -5.565 -6.965 1.00 0.00 O ATOM 0 H SER A 18 -4.745 -7.678 -6.988 1.00 0.00 H new ATOM 0 HA SER A 18 -7.260 -8.795 -7.404 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.057 -6.462 -8.589 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.624 -7.015 -7.026 1.00 0.00 H new ATOM 0 HG SER A 18 -7.823 -4.839 -6.949 1.00 0.00 H new ATOM 282 N SER A 19 -5.103 -7.150 -9.265 1.00 0.00 N ATOM 283 CA SER A 19 -4.423 -7.142 -10.554 1.00 0.00 C ATOM 284 C SER A 19 -3.258 -6.158 -10.544 1.00 0.00 C ATOM 285 O SER A 19 -3.398 -5.012 -10.971 1.00 0.00 O ATOM 286 CB SER A 19 -5.402 -6.778 -11.670 1.00 0.00 C ATOM 287 OG SER A 19 -6.118 -5.597 -11.354 1.00 0.00 O ATOM 0 H SER A 19 -4.731 -6.482 -8.590 1.00 0.00 H new ATOM 0 HA SER A 19 -4.032 -8.143 -10.737 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.858 -6.638 -12.604 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.101 -7.600 -11.828 1.00 0.00 H new ATOM 0 HG SER A 19 -5.488 -4.890 -11.102 1.00 0.00 H new ATOM 293 N ILE A 20 -2.110 -6.611 -10.052 1.00 0.00 N ATOM 294 CA ILE A 20 -0.924 -5.769 -9.985 1.00 0.00 C ATOM 295 C ILE A 20 -1.187 -4.524 -9.153 1.00 0.00 C ATOM 296 O ILE A 20 -0.805 -3.414 -9.528 1.00 0.00 O ATOM 297 CB ILE A 20 -0.464 -5.343 -11.386 1.00 0.00 C ATOM 298 CG1 ILE A 20 -0.372 -6.561 -12.298 1.00 0.00 C ATOM 299 CG2 ILE A 20 0.874 -4.621 -11.305 1.00 0.00 C ATOM 300 CD1 ILE A 20 -0.037 -6.216 -13.733 1.00 0.00 C ATOM 0 H ILE A 20 -1.977 -7.557 -9.694 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.138 -6.361 -9.515 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.196 -4.654 -11.807 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.387 -7.240 -11.909 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.321 -7.096 -12.273 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.189 -4.324 -12.306 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.772 -3.735 -10.679 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.621 -5.287 -10.872 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.012 -7.130 -14.325 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.808 -5.562 -14.139 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.926 -5.708 -13.770 1.00 0.00 H new ATOM 312 N CYS A 21 -1.843 -4.714 -8.020 1.00 0.00 N ATOM 313 CA CYS A 21 -2.160 -3.612 -7.133 1.00 0.00 C ATOM 314 C CYS A 21 -2.900 -2.497 -7.874 1.00 0.00 C ATOM 315 O CYS A 21 -2.935 -1.355 -7.416 1.00 0.00 O ATOM 316 CB CYS A 21 -0.876 -3.067 -6.522 1.00 0.00 C ATOM 317 SG CYS A 21 0.117 -4.313 -5.637 1.00 0.00 S ATOM 0 H CYS A 21 -2.166 -5.625 -7.694 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.816 -3.982 -6.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.268 -2.629 -7.313 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.128 -2.262 -5.831 1.00 0.00 H new ATOM 322 N ALA A 22 -3.492 -2.837 -9.019 1.00 0.00 N ATOM 323 CA ALA A 22 -4.227 -1.867 -9.821 1.00 0.00 C ATOM 324 C ALA A 22 -3.345 -0.685 -10.206 1.00 0.00 C ATOM 325 O ALA A 22 -2.299 -0.451 -9.601 1.00 0.00 O ATOM 326 CB ALA A 22 -5.459 -1.386 -9.070 1.00 0.00 C ATOM 0 H ALA A 22 -3.475 -3.779 -9.410 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.544 -2.362 -10.739 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.998 -0.662 -9.681 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.108 -2.235 -8.855 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.155 -0.916 -8.135 1.00 0.00 H new ATOM 332 N GLY A 23 -3.776 0.058 -11.218 1.00 0.00 N ATOM 333 CA GLY A 23 -3.019 1.210 -11.670 1.00 0.00 C ATOM 334 C GLY A 23 -2.000 0.858 -12.735 1.00 0.00 C ATOM 335 O GLY A 23 -2.361 0.439 -13.835 1.00 0.00 O ATOM 0 H GLY A 23 -4.638 -0.117 -11.735 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.706 1.959 -12.063 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.508 1.661 -10.819 1.00 0.00 H new ATOM 339 N THR A 24 -0.724 1.031 -12.409 1.00 0.00 N ATOM 340 CA THR A 24 0.352 0.733 -13.347 1.00 0.00 C ATOM 341 C THR A 24 0.580 -0.771 -13.460 1.00 0.00 C ATOM 342 O THR A 24 0.226 -1.532 -12.560 1.00 0.00 O ATOM 343 CB THR A 24 1.644 1.422 -12.906 1.00 0.00 C ATOM 344 OG1 THR A 24 2.677 1.202 -13.850 1.00 0.00 O ATOM 345 CG2 THR A 24 2.145 0.949 -11.558 1.00 0.00 C ATOM 0 H THR A 24 -0.409 1.376 -11.502 1.00 0.00 H new ATOM 0 HA THR A 24 0.059 1.111 -14.326 1.00 0.00 H new ATOM 0 HB THR A 24 1.396 2.481 -12.832 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.442 1.777 -13.638 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.064 1.478 -11.306 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.390 1.151 -10.798 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.342 -0.122 -11.599 1.00 0.00 H new ATOM 353 N ILE A 25 1.175 -1.191 -14.572 1.00 0.00 N ATOM 354 CA ILE A 25 1.454 -2.601 -14.805 1.00 0.00 C ATOM 355 C ILE A 25 2.931 -2.827 -15.108 1.00 0.00 C ATOM 356 O ILE A 25 3.467 -2.285 -16.075 1.00 0.00 O ATOM 357 CB ILE A 25 0.612 -3.154 -15.970 1.00 0.00 C ATOM 358 CG1 ILE A 25 0.889 -2.366 -17.252 1.00 0.00 C ATOM 359 CG2 ILE A 25 -0.868 -3.108 -15.622 1.00 0.00 C ATOM 360 CD1 ILE A 25 1.867 -3.052 -18.182 1.00 0.00 C ATOM 0 H ILE A 25 1.473 -0.573 -15.326 1.00 0.00 H new ATOM 0 HA ILE A 25 1.189 -3.131 -13.890 1.00 0.00 H new ATOM 0 HB ILE A 25 0.894 -4.193 -16.139 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.051 -2.205 -17.780 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.279 -1.383 -16.988 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.450 -3.502 -16.455 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.052 -3.712 -14.733 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.164 -2.077 -15.428 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.017 -2.438 -19.070 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.820 -3.189 -17.671 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.470 -4.024 -18.476 1.00 0.00 H new ATOM 372 N ILE A 26 3.584 -3.632 -14.276 1.00 0.00 N ATOM 373 CA ILE A 26 5.000 -3.931 -14.454 1.00 0.00 C ATOM 374 C ILE A 26 5.287 -5.405 -14.186 1.00 0.00 C ATOM 375 O ILE A 26 5.654 -6.151 -15.093 1.00 0.00 O ATOM 376 CB ILE A 26 5.878 -3.072 -13.525 1.00 0.00 C ATOM 377 CG1 ILE A 26 5.465 -1.602 -13.609 1.00 0.00 C ATOM 378 CG2 ILE A 26 7.349 -3.238 -13.883 1.00 0.00 C ATOM 379 CD1 ILE A 26 4.551 -1.166 -12.484 1.00 0.00 C ATOM 0 H ILE A 26 3.155 -4.089 -13.472 1.00 0.00 H new ATOM 0 HA ILE A 26 5.245 -3.697 -15.490 1.00 0.00 H new ATOM 0 HB ILE A 26 5.734 -3.410 -12.499 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.360 -0.980 -13.601 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.965 -1.427 -14.561 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.957 -2.625 -13.218 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.634 -4.284 -13.774 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.510 -2.924 -14.914 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.299 -0.113 -12.608 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.639 -1.762 -12.504 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.056 -1.308 -11.529 1.00 0.00 H new ATOM 391 N THR A 27 5.116 -5.816 -12.934 1.00 0.00 N ATOM 392 CA THR A 27 5.355 -7.199 -12.542 1.00 0.00 C ATOM 393 C THR A 27 4.675 -7.511 -11.213 1.00 0.00 C ATOM 394 O THR A 27 3.719 -8.285 -11.160 1.00 0.00 O ATOM 395 CB THR A 27 6.857 -7.470 -12.436 1.00 0.00 C ATOM 396 OG1 THR A 27 7.591 -6.537 -13.209 1.00 0.00 O ATOM 397 CG2 THR A 27 7.249 -8.858 -12.897 1.00 0.00 C ATOM 0 H THR A 27 4.812 -5.209 -12.172 1.00 0.00 H new ATOM 0 HA THR A 27 4.930 -7.847 -13.309 1.00 0.00 H new ATOM 0 HB THR A 27 7.093 -7.377 -11.376 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.549 -6.726 -13.127 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.327 -8.984 -12.796 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.738 -9.602 -12.286 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.965 -8.988 -13.941 1.00 0.00 H new ATOM 405 N ALA A 28 5.174 -6.902 -10.142 1.00 0.00 N ATOM 406 CA ALA A 28 4.614 -7.111 -8.812 1.00 0.00 C ATOM 407 C ALA A 28 4.126 -5.799 -8.206 1.00 0.00 C ATOM 408 O ALA A 28 4.029 -5.672 -6.986 1.00 0.00 O ATOM 409 CB ALA A 28 5.647 -7.762 -7.904 1.00 0.00 C ATOM 0 H ALA A 28 5.966 -6.259 -10.170 1.00 0.00 H new ATOM 0 HA ALA A 28 3.756 -7.776 -8.907 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.217 -7.913 -6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.944 -8.724 -8.321 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.521 -7.116 -7.825 1.00 0.00 H new ATOM 415 N CYS A 29 3.822 -4.829 -9.068 1.00 0.00 N ATOM 416 CA CYS A 29 3.344 -3.520 -8.632 1.00 0.00 C ATOM 417 C CYS A 29 4.357 -2.832 -7.717 1.00 0.00 C ATOM 418 O CYS A 29 4.965 -3.466 -6.854 1.00 0.00 O ATOM 419 CB CYS A 29 1.976 -3.645 -7.943 1.00 0.00 C ATOM 420 SG CYS A 29 2.030 -3.840 -6.128 1.00 0.00 S ATOM 0 H CYS A 29 3.900 -4.928 -10.080 1.00 0.00 H new ATOM 0 HA CYS A 29 3.226 -2.895 -9.518 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.387 -2.759 -8.179 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.450 -4.500 -8.368 1.00 0.00 H new ATOM 425 N LYS A 30 4.535 -1.530 -7.914 1.00 0.00 N ATOM 426 CA LYS A 30 5.472 -0.755 -7.111 1.00 0.00 C ATOM 427 C LYS A 30 5.013 -0.676 -5.660 1.00 0.00 C ATOM 428 O LYS A 30 5.828 -0.582 -4.743 1.00 0.00 O ATOM 429 CB LYS A 30 5.628 0.653 -7.687 1.00 0.00 C ATOM 430 CG LYS A 30 6.874 1.375 -7.199 1.00 0.00 C ATOM 431 CD LYS A 30 7.732 1.859 -8.358 1.00 0.00 C ATOM 432 CE LYS A 30 8.570 0.733 -8.944 1.00 0.00 C ATOM 433 NZ LYS A 30 8.374 0.601 -10.414 1.00 0.00 N ATOM 0 H LYS A 30 4.042 -0.989 -8.624 1.00 0.00 H new ATOM 0 HA LYS A 30 6.437 -1.260 -7.139 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.657 0.590 -8.775 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.750 1.243 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.584 2.225 -6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.459 0.706 -6.567 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.092 2.279 -9.134 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.387 2.661 -8.016 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.623 0.917 -8.734 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.307 -0.206 -8.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.963 -0.177 -10.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.373 0.400 -10.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.649 1.488 -10.882 1.00 0.00 H new ATOM 447 N ASN A 31 3.700 -0.716 -5.459 1.00 0.00 N ATOM 448 CA ASN A 31 3.129 -0.651 -4.118 1.00 0.00 C ATOM 449 C ASN A 31 3.557 0.628 -3.404 1.00 0.00 C ATOM 450 O ASN A 31 4.134 1.528 -4.014 1.00 0.00 O ATOM 451 CB ASN A 31 3.554 -1.872 -3.300 1.00 0.00 C ATOM 452 CG ASN A 31 2.434 -2.401 -2.425 1.00 0.00 C ATOM 453 OD1 ASN A 31 1.260 -2.315 -2.781 1.00 0.00 O ATOM 454 ND2 ASN A 31 2.795 -2.953 -1.272 1.00 0.00 N ATOM 0 H ASN A 31 3.011 -0.793 -6.207 1.00 0.00 H new ATOM 0 HA ASN A 31 2.043 -0.646 -4.213 1.00 0.00 H new ATOM 0 HB2 ASN A 31 3.887 -2.660 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.406 -1.608 -2.674 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.086 -3.327 -0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.781 -3.003 -1.017 1.00 0.00 H new ATOM 461 N CYS A 32 3.269 0.700 -2.109 1.00 0.00 N ATOM 462 CA CYS A 32 3.623 1.868 -1.310 1.00 0.00 C ATOM 463 C CYS A 32 4.571 1.482 -0.178 1.00 0.00 C ATOM 464 O CYS A 32 5.538 2.190 0.104 1.00 0.00 O ATOM 465 CB CYS A 32 2.365 2.520 -0.736 1.00 0.00 C ATOM 466 SG CYS A 32 1.635 3.801 -1.808 1.00 0.00 S ATOM 0 H CYS A 32 2.791 -0.037 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 32 4.129 2.583 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.619 1.746 -0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.607 2.964 0.229 1.00 0.00 H new ATOM 471 N ALA A 33 4.285 0.355 0.465 1.00 0.00 N ATOM 472 CA ALA A 33 5.111 -0.127 1.566 1.00 0.00 C ATOM 473 C ALA A 33 6.420 -0.717 1.055 1.00 0.00 C ATOM 474 O ALA A 33 7.489 -0.180 1.413 1.00 0.00 O ATOM 475 CB ALA A 33 4.347 -1.158 2.383 1.00 0.00 C ATOM 476 OXT ALA A 33 6.366 -1.712 0.302 1.00 0.00 O ATOM 0 H ALA A 33 3.488 -0.241 0.243 1.00 0.00 H new ATOM 0 HA ALA A 33 5.353 0.722 2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.974 -1.510 3.202 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.443 -0.704 2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.076 -2.000 1.745 1.00 0.00 H new TER 482 ALA A 33