USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 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 NoAdj-H: A 10 DBB H : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (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= -0.227 K(o=-0.23,f=-2.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.684 USER MOD Single : A 24 THR OG1 : rot -80:sc= -1.69 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -4.94! C(o=-4.9!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -22.251 6.089 -4.005 1.00 0.00 N ATOM 2 CA ALA A 1 -20.866 6.456 -3.611 1.00 0.00 C ATOM 3 C ALA A 1 -19.842 5.601 -4.349 1.00 0.00 C ATOM 4 O ALA A 1 -19.834 4.377 -4.221 1.00 0.00 O ATOM 5 CB ALA A 1 -20.690 6.311 -2.108 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.928 6.686 -3.489 1.00 0.00 H new ATOM 0 H2 ALA A 1 -22.371 6.235 -5.028 1.00 0.00 H new ATOM 0 H3 ALA A 1 -22.424 5.090 -3.775 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.699 7.497 -3.887 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.671 6.583 -1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.392 6.968 -1.594 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.881 5.278 -1.817 1.00 0.00 H new ATOM 13 N ASP A 2 -18.977 6.254 -5.118 1.00 0.00 N ATOM 14 CA ASP A 2 -17.946 5.555 -5.876 1.00 0.00 C ATOM 15 C ASP A 2 -16.583 6.201 -5.658 1.00 0.00 C ATOM 16 O ASP A 2 -15.614 5.527 -5.308 1.00 0.00 O ATOM 17 CB ASP A 2 -18.291 5.550 -7.368 1.00 0.00 C ATOM 18 CG ASP A 2 -18.785 6.899 -7.854 1.00 0.00 C ATOM 19 OD1 ASP A 2 -19.937 7.259 -7.536 1.00 0.00 O ATOM 20 OD2 ASP A 2 -18.019 7.595 -8.553 1.00 0.00 O ATOM 0 H ASP A 2 -18.970 7.268 -5.233 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.903 4.526 -5.520 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.409 5.262 -7.941 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -19.055 4.797 -7.558 1.00 0.00 H new ATOM 25 N ARG A 3 -16.515 7.513 -5.866 1.00 0.00 N ATOM 26 CA ARG A 3 -15.271 8.254 -5.689 1.00 0.00 C ATOM 27 C ARG A 3 -14.146 7.642 -6.519 1.00 0.00 C ATOM 28 O ARG A 3 -12.976 7.713 -6.144 1.00 0.00 O ATOM 29 CB ARG A 3 -14.873 8.278 -4.212 1.00 0.00 C ATOM 30 CG ARG A 3 -15.993 8.730 -3.289 1.00 0.00 C ATOM 31 CD ARG A 3 -15.594 9.955 -2.480 1.00 0.00 C ATOM 32 NE ARG A 3 -16.756 10.696 -1.998 1.00 0.00 N ATOM 33 CZ ARG A 3 -17.472 11.526 -2.754 1.00 0.00 C ATOM 34 NH1 ARG A 3 -17.148 11.723 -4.027 1.00 0.00 N ATOM 35 NH2 ARG A 3 -18.515 12.160 -2.238 1.00 0.00 N ATOM 0 H ARG A 3 -17.308 8.085 -6.158 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.436 9.275 -6.032 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.549 7.281 -3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.018 8.942 -4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.882 8.956 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.258 7.917 -2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.984 9.646 -1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -14.976 10.610 -3.095 1.00 0.00 H new ATOM 0 HE ARG A 3 -17.036 10.571 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -16.347 11.237 -4.430 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -17.700 12.360 -4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -18.770 12.012 -1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -19.063 12.796 -2.817 1.00 0.00 H new ATOM 49 N GLY A 4 -14.508 7.042 -7.647 1.00 0.00 N ATOM 50 CA GLY A 4 -13.516 6.426 -8.510 1.00 0.00 C ATOM 51 C GLY A 4 -12.757 5.313 -7.817 1.00 0.00 C ATOM 52 O GLY A 4 -12.961 5.060 -6.629 1.00 0.00 O ATOM 0 H GLY A 4 -15.470 6.971 -7.980 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.008 6.028 -9.398 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.812 7.186 -8.849 1.00 0.00 H new ATOM 56 N TRP A 5 -11.881 4.645 -8.559 1.00 0.00 N ATOM 57 CA TRP A 5 -11.088 3.553 -8.007 1.00 0.00 C ATOM 58 C TRP A 5 -9.701 4.037 -7.599 1.00 0.00 C ATOM 59 O TRP A 5 -9.144 4.945 -8.215 1.00 0.00 O ATOM 60 CB TRP A 5 -10.966 2.418 -9.025 1.00 0.00 C ATOM 61 CG TRP A 5 -10.799 1.069 -8.392 1.00 0.00 C ATOM 62 CD1 TRP A 5 -9.702 0.611 -7.719 1.00 0.00 C ATOM 63 CD2 TRP A 5 -11.756 0.006 -8.372 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.921 -0.674 -7.283 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.175 -1.067 -7.671 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.051 -0.144 -8.879 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -11.842 -2.272 -7.464 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -13.712 -1.340 -8.674 1.00 0.00 C ATOM 69 CH2 TRP A 5 -13.108 -2.390 -7.972 1.00 0.00 C ATOM 0 H TRP A 5 -11.702 4.840 -9.544 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.598 3.182 -7.118 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -11.855 2.408 -9.656 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -10.115 2.614 -9.677 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.796 1.175 -7.554 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.258 -1.243 -6.756 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -13.526 0.661 -9.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.378 -3.083 -6.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -14.712 -1.467 -9.062 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -13.652 -3.312 -7.828 1.00 0.00 H new ATOM 80 N ILE A 6 -9.150 3.423 -6.557 1.00 0.00 N ATOM 81 CA ILE A 6 -7.827 3.789 -6.067 1.00 0.00 C ATOM 82 C ILE A 6 -6.973 2.549 -5.815 1.00 0.00 C ATOM 83 O ILE A 6 -7.466 1.533 -5.325 1.00 0.00 O ATOM 84 CB ILE A 6 -7.918 4.615 -4.768 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.527 5.083 -4.333 1.00 0.00 C ATOM 86 CG2 ILE A 6 -8.578 3.800 -3.665 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.530 6.434 -3.650 1.00 0.00 C ATOM 0 H ILE A 6 -9.599 2.670 -6.036 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.358 4.397 -6.840 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.532 5.495 -4.959 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.099 4.344 -3.656 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.878 5.128 -5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.634 4.398 -2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.583 3.515 -3.975 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.989 2.903 -3.474 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.511 6.702 -3.369 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.928 7.185 -4.332 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.153 6.389 -2.756 1.00 0.00 H new ATOM 99 N LYS A 7 -5.692 2.641 -6.156 1.00 0.00 N ATOM 100 CA LYS A 7 -4.770 1.527 -5.968 1.00 0.00 C ATOM 101 C LYS A 7 -3.531 1.971 -5.196 1.00 0.00 C ATOM 102 O LYS A 7 -2.674 2.674 -5.731 1.00 0.00 O ATOM 103 CB LYS A 7 -4.361 0.942 -7.322 1.00 0.00 C ATOM 104 CG LYS A 7 -3.585 1.917 -8.196 1.00 0.00 C ATOM 105 CD LYS A 7 -4.168 1.998 -9.598 1.00 0.00 C ATOM 106 CE LYS A 7 -4.134 3.421 -10.133 1.00 0.00 C ATOM 107 NZ LYS A 7 -4.083 3.456 -11.619 1.00 0.00 N ATOM 0 H LYS A 7 -5.269 3.475 -6.564 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.281 0.758 -5.388 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.753 0.053 -7.156 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.256 0.621 -7.855 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.598 2.906 -7.738 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.542 1.605 -8.252 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.607 1.344 -10.265 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.196 1.636 -9.587 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.017 3.959 -9.788 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.265 3.940 -9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.061 4.444 -11.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.228 2.965 -11.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.925 2.984 -12.006 1.00 0.00 H new HETATM 121 N DBB A 8 -3.443 1.556 -3.937 1.00 0.00 N HETATM 122 CA DBB A 8 -2.307 1.912 -3.096 1.00 0.00 C HETATM 123 C DBB A 8 -2.354 3.399 -2.725 1.00 0.00 C HETATM 124 O DBB A 8 -1.812 4.236 -3.448 1.00 0.00 O HETATM 125 CB DBB A 8 -2.278 1.023 -1.849 1.00 0.00 C HETATM 126 CG DBB A 8 -2.394 -0.454 -2.175 1.00 0.00 C HETATM 0 HG3 DBB A 8 -3.335 -0.639 -2.693 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -1.563 -0.752 -2.814 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -2.368 -1.033 -1.252 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -3.094 1.309 -1.186 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.386 1.743 -3.654 1.00 0.00 H new ATOM 133 N LEU A 9 -3.013 3.733 -1.615 1.00 0.00 N ATOM 134 CA LEU A 9 -3.128 5.128 -1.192 1.00 0.00 C ATOM 135 C LEU A 9 -2.007 5.533 -0.237 1.00 0.00 C ATOM 136 O LEU A 9 -2.199 6.396 0.621 1.00 0.00 O ATOM 137 CB LEU A 9 -4.492 5.384 -0.532 1.00 0.00 C ATOM 138 CG LEU A 9 -4.951 4.350 0.507 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.608 3.158 -0.173 1.00 0.00 C ATOM 140 CD2 LEU A 9 -3.790 3.895 1.383 1.00 0.00 C ATOM 0 H LEU A 9 -3.471 3.063 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.040 5.740 -2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.461 6.362 -0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.247 5.439 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.689 4.830 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.925 2.438 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.475 3.495 -0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.894 2.685 -0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.146 3.164 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.019 3.442 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.373 4.754 1.909 1.00 0.00 H new HETATM 152 N DBB A 10 -0.838 4.920 -0.388 1.00 0.00 N HETATM 153 CA DBB A 10 0.301 5.240 0.470 1.00 0.00 C HETATM 154 C DBB A 10 0.667 4.057 1.364 1.00 0.00 C HETATM 155 O DBB A 10 0.314 2.914 1.080 1.00 0.00 O HETATM 156 CB DBB A 10 1.509 5.688 -0.376 1.00 0.00 C HETATM 157 CG DBB A 10 2.860 5.282 0.189 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.987 5.720 1.179 1.00 0.00 H new HETATM 0 HG2 DBB A 10 2.912 4.196 0.264 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.652 5.638 -0.470 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.483 6.773 -0.477 1.00 0.00 H new HETATM 0 HA DBB A 10 0.014 6.068 1.118 1.00 0.00 H new ATOM 164 N LYS A 11 1.376 4.345 2.452 1.00 0.00 N ATOM 165 CA LYS A 11 1.791 3.313 3.395 1.00 0.00 C ATOM 166 C LYS A 11 0.587 2.593 4.002 1.00 0.00 C ATOM 167 O LYS A 11 0.724 1.506 4.561 1.00 0.00 O ATOM 168 CB LYS A 11 2.646 3.925 4.506 1.00 0.00 C ATOM 169 CG LYS A 11 3.814 4.749 3.990 1.00 0.00 C ATOM 170 CD LYS A 11 4.088 5.950 4.881 1.00 0.00 C ATOM 171 CE LYS A 11 4.877 7.020 4.146 1.00 0.00 C ATOM 172 NZ LYS A 11 4.648 8.374 4.722 1.00 0.00 N ATOM 0 H LYS A 11 1.675 5.287 2.702 1.00 0.00 H new ATOM 0 HA LYS A 11 2.382 2.580 2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.016 4.556 5.133 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.028 3.126 5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.705 4.124 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.601 5.088 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.144 6.368 5.230 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.641 5.631 5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.940 6.782 4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.594 7.021 3.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.204 9.075 4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.638 8.613 4.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.942 8.381 5.720 1.00 0.00 H new ATOM 186 N ASP A 12 -0.591 3.204 3.891 1.00 0.00 N ATOM 187 CA ASP A 12 -1.810 2.613 4.434 1.00 0.00 C ATOM 188 C ASP A 12 -2.441 1.623 3.453 1.00 0.00 C ATOM 189 O ASP A 12 -3.569 1.175 3.658 1.00 0.00 O ATOM 190 CB ASP A 12 -2.817 3.709 4.785 1.00 0.00 C ATOM 191 CG ASP A 12 -2.426 4.475 6.032 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.029 3.830 7.026 1.00 0.00 O ATOM 193 OD2 ASP A 12 -2.518 5.721 6.018 1.00 0.00 O ATOM 0 H ASP A 12 -0.726 4.105 3.432 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.538 2.066 5.337 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.902 4.402 3.948 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.801 3.262 4.930 1.00 0.00 H new ATOM 198 N CYS A 13 -1.711 1.282 2.390 1.00 0.00 N ATOM 199 CA CYS A 13 -2.206 0.344 1.384 1.00 0.00 C ATOM 200 C CYS A 13 -2.818 -0.897 2.038 1.00 0.00 C ATOM 201 O CYS A 13 -2.098 -1.799 2.465 1.00 0.00 O ATOM 202 CB CYS A 13 -1.065 -0.075 0.454 1.00 0.00 C ATOM 203 SG CYS A 13 -0.726 1.102 -0.896 1.00 0.00 S ATOM 0 H CYS A 13 -0.775 1.642 2.204 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.983 0.847 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.158 -0.202 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.303 -1.047 0.022 1.00 0.00 H new ATOM 208 N PRO A 14 -4.159 -0.959 2.128 1.00 0.00 N ATOM 209 CA PRO A 14 -4.861 -2.093 2.736 1.00 0.00 C ATOM 210 C PRO A 14 -4.817 -3.346 1.863 1.00 0.00 C ATOM 211 O PRO A 14 -5.228 -4.424 2.292 1.00 0.00 O ATOM 212 CB PRO A 14 -6.310 -1.598 2.883 1.00 0.00 C ATOM 213 CG PRO A 14 -6.276 -0.139 2.564 1.00 0.00 C ATOM 214 CD PRO A 14 -5.100 0.061 1.654 1.00 0.00 C ATOM 0 HA PRO A 14 -4.401 -2.385 3.680 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.976 -2.131 2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.681 -1.769 3.894 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.201 0.176 2.080 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.172 0.456 3.471 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.366 -0.087 0.607 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.687 1.066 1.739 1.00 0.00 H new ATOM 222 N ASN A 15 -4.324 -3.199 0.636 1.00 0.00 N ATOM 223 CA ASN A 15 -4.239 -4.322 -0.291 1.00 0.00 C ATOM 224 C ASN A 15 -2.892 -5.033 -0.178 1.00 0.00 C ATOM 225 O ASN A 15 -2.837 -6.257 -0.058 1.00 0.00 O ATOM 226 CB ASN A 15 -4.452 -3.838 -1.727 1.00 0.00 C ATOM 227 CG ASN A 15 -5.265 -4.816 -2.551 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.989 -5.651 -2.010 1.00 0.00 O ATOM 229 ND2 ASN A 15 -5.148 -4.716 -3.871 1.00 0.00 N ATOM 0 H ASN A 15 -3.978 -2.315 0.262 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.023 -5.033 -0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.957 -2.872 -1.711 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.484 -3.683 -2.203 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.671 -5.347 -4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.536 -4.008 -4.277 1.00 0.00 H new ATOM 236 N VAL A 16 -1.811 -4.262 -0.223 1.00 0.00 N ATOM 237 CA VAL A 16 -0.471 -4.824 -0.131 1.00 0.00 C ATOM 238 C VAL A 16 0.117 -4.633 1.262 1.00 0.00 C ATOM 239 O VAL A 16 0.220 -3.510 1.757 1.00 0.00 O ATOM 240 CB VAL A 16 0.479 -4.193 -1.168 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.195 -4.744 -2.556 1.00 0.00 C ATOM 242 CG2 VAL A 16 0.358 -2.676 -1.152 1.00 0.00 C ATOM 0 H VAL A 16 -1.838 -3.247 -0.323 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.566 -5.890 -0.337 1.00 0.00 H new ATOM 0 HB VAL A 16 1.503 -4.454 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.875 -4.287 -3.275 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.340 -5.824 -2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.834 -4.516 -2.834 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.036 -2.249 -1.891 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.666 -2.390 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.617 -2.301 -0.162 1.00 0.00 H new ATOM 252 N ILE A 17 0.501 -5.738 1.887 1.00 0.00 N ATOM 253 CA ILE A 17 1.081 -5.705 3.225 1.00 0.00 C ATOM 254 C ILE A 17 2.360 -6.541 3.276 1.00 0.00 C ATOM 255 O ILE A 17 2.948 -6.848 2.239 1.00 0.00 O ATOM 256 CB ILE A 17 0.086 -6.220 4.295 1.00 0.00 C ATOM 257 CG1 ILE A 17 -1.350 -6.205 3.760 1.00 0.00 C ATOM 258 CG2 ILE A 17 0.188 -5.379 5.558 1.00 0.00 C ATOM 259 CD1 ILE A 17 -2.365 -6.745 4.745 1.00 0.00 C ATOM 0 H ILE A 17 0.421 -6.673 1.487 1.00 0.00 H new ATOM 0 HA ILE A 17 1.316 -4.664 3.448 1.00 0.00 H new ATOM 0 HB ILE A 17 0.348 -7.250 4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.620 -5.183 3.495 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.395 -6.794 2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.517 -5.752 6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.201 -5.441 5.955 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.047 -4.341 5.324 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.360 -6.705 4.301 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.119 -7.778 4.992 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.348 -6.141 5.652 1.00 0.00 H new ATOM 271 N SER A 18 2.786 -6.910 4.484 1.00 0.00 N ATOM 272 CA SER A 18 3.994 -7.713 4.665 1.00 0.00 C ATOM 273 C SER A 18 5.249 -6.869 4.466 1.00 0.00 C ATOM 274 O SER A 18 5.174 -5.648 4.332 1.00 0.00 O ATOM 275 CB SER A 18 4.004 -8.900 3.698 1.00 0.00 C ATOM 276 OG SER A 18 4.494 -10.070 4.331 1.00 0.00 O ATOM 0 H SER A 18 2.311 -6.665 5.353 1.00 0.00 H new ATOM 0 HA SER A 18 3.991 -8.091 5.687 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.995 -9.079 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.624 -8.664 2.834 1.00 0.00 H new ATOM 0 HG SER A 18 4.489 -10.814 3.693 1.00 0.00 H new ATOM 282 N SER A 19 6.402 -7.531 4.453 1.00 0.00 N ATOM 283 CA SER A 19 7.679 -6.846 4.276 1.00 0.00 C ATOM 284 C SER A 19 7.753 -6.160 2.918 1.00 0.00 C ATOM 285 O SER A 19 8.375 -5.108 2.778 1.00 0.00 O ATOM 286 CB SER A 19 8.836 -7.835 4.425 1.00 0.00 C ATOM 287 OG SER A 19 8.767 -8.852 3.442 1.00 0.00 O ATOM 0 H SER A 19 6.479 -8.542 4.563 1.00 0.00 H new ATOM 0 HA SER A 19 7.759 -6.082 5.049 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.785 -7.305 4.339 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.810 -8.283 5.418 1.00 0.00 H new ATOM 0 HG SER A 19 9.518 -9.470 3.558 1.00 0.00 H new ATOM 293 N ILE A 20 7.118 -6.761 1.921 1.00 0.00 N ATOM 294 CA ILE A 20 7.118 -6.203 0.577 1.00 0.00 C ATOM 295 C ILE A 20 5.793 -6.472 -0.127 1.00 0.00 C ATOM 296 O ILE A 20 4.835 -6.940 0.489 1.00 0.00 O ATOM 297 CB ILE A 20 8.271 -6.771 -0.283 1.00 0.00 C ATOM 298 CG1 ILE A 20 9.356 -7.397 0.600 1.00 0.00 C ATOM 299 CG2 ILE A 20 8.865 -5.675 -1.154 1.00 0.00 C ATOM 300 CD1 ILE A 20 10.452 -8.086 -0.186 1.00 0.00 C ATOM 0 H ILE A 20 6.598 -7.633 2.018 1.00 0.00 H new ATOM 0 HA ILE A 20 7.261 -5.128 0.686 1.00 0.00 H new ATOM 0 HB ILE A 20 7.865 -7.552 -0.926 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.800 -6.620 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.894 -8.119 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.676 -6.087 -1.755 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.093 -5.275 -1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.252 -4.877 -0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.185 -8.506 0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.020 -8.886 -0.788 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.941 -7.363 -0.839 1.00 0.00 H new ATOM 312 N CYS A 21 5.747 -6.169 -1.418 1.00 0.00 N ATOM 313 CA CYS A 21 4.543 -6.372 -2.210 1.00 0.00 C ATOM 314 C CYS A 21 4.777 -7.410 -3.301 1.00 0.00 C ATOM 315 O CYS A 21 3.916 -8.245 -3.577 1.00 0.00 O ATOM 316 CB CYS A 21 4.094 -5.051 -2.833 1.00 0.00 C ATOM 317 SG CYS A 21 3.945 -3.681 -1.641 1.00 0.00 S ATOM 0 H CYS A 21 6.533 -5.781 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 21 3.759 -6.741 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.804 -4.767 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.131 -5.200 -3.321 1.00 0.00 H new ATOM 322 N ALA A 22 5.951 -7.347 -3.913 1.00 0.00 N ATOM 323 CA ALA A 22 6.316 -8.275 -4.978 1.00 0.00 C ATOM 324 C ALA A 22 7.711 -7.971 -5.514 1.00 0.00 C ATOM 325 O ALA A 22 8.475 -7.228 -4.898 1.00 0.00 O ATOM 326 CB ALA A 22 5.291 -8.221 -6.102 1.00 0.00 C ATOM 0 H ALA A 22 6.671 -6.660 -3.690 1.00 0.00 H new ATOM 0 HA ALA A 22 6.326 -9.282 -4.562 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.577 -8.919 -6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.310 -8.495 -5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.251 -7.211 -6.510 1.00 0.00 H new ATOM 332 N GLY A 23 8.037 -8.547 -6.669 1.00 0.00 N ATOM 333 CA GLY A 23 9.339 -8.323 -7.268 1.00 0.00 C ATOM 334 C GLY A 23 9.599 -6.857 -7.555 1.00 0.00 C ATOM 335 O GLY A 23 8.868 -6.229 -8.322 1.00 0.00 O ATOM 0 H GLY A 23 7.422 -9.164 -7.199 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.113 -8.703 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.412 -8.890 -8.196 1.00 0.00 H new ATOM 339 N THR A 24 10.639 -6.309 -6.936 1.00 0.00 N ATOM 340 CA THR A 24 10.991 -4.907 -7.128 1.00 0.00 C ATOM 341 C THR A 24 12.434 -4.643 -6.699 1.00 0.00 C ATOM 342 O THR A 24 13.240 -5.569 -6.606 1.00 0.00 O ATOM 343 CB THR A 24 10.029 -4.009 -6.343 1.00 0.00 C ATOM 344 OG1 THR A 24 8.885 -4.737 -5.932 1.00 0.00 O ATOM 345 CG2 THR A 24 9.550 -2.812 -7.134 1.00 0.00 C ATOM 0 H THR A 24 11.253 -6.814 -6.297 1.00 0.00 H new ATOM 0 HA THR A 24 10.905 -4.674 -8.189 1.00 0.00 H new ATOM 0 HB THR A 24 10.600 -3.654 -5.485 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.257 -4.810 -6.681 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.872 -2.218 -6.521 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.405 -2.202 -7.425 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.027 -3.152 -8.028 1.00 0.00 H new ATOM 353 N ILE A 25 12.755 -3.376 -6.443 1.00 0.00 N ATOM 354 CA ILE A 25 14.101 -2.996 -6.028 1.00 0.00 C ATOM 355 C ILE A 25 14.554 -3.800 -4.812 1.00 0.00 C ATOM 356 O ILE A 25 15.504 -4.578 -4.890 1.00 0.00 O ATOM 357 CB ILE A 25 14.186 -1.491 -5.695 1.00 0.00 C ATOM 358 CG1 ILE A 25 13.649 -0.653 -6.857 1.00 0.00 C ATOM 359 CG2 ILE A 25 15.622 -1.098 -5.372 1.00 0.00 C ATOM 360 CD1 ILE A 25 13.745 0.839 -6.623 1.00 0.00 C ATOM 0 H ILE A 25 12.101 -2.597 -6.516 1.00 0.00 H new ATOM 0 HA ILE A 25 14.760 -3.213 -6.869 1.00 0.00 H new ATOM 0 HB ILE A 25 13.569 -1.296 -4.818 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.201 -0.907 -7.762 1.00 0.00 H new ATOM 0 HG13 ILE A 25 12.607 -0.918 -7.034 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.664 -0.034 -5.140 1.00 0.00 H new ATOM 0 HG22 ILE A 25 15.972 -1.671 -4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 25 16.259 -1.307 -6.232 1.00 0.00 H new ATOM 0 HD11 ILE A 25 13.346 1.369 -7.488 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.170 1.106 -5.736 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.788 1.118 -6.476 1.00 0.00 H new ATOM 372 N ILE A 26 13.870 -3.606 -3.688 1.00 0.00 N ATOM 373 CA ILE A 26 14.210 -4.315 -2.460 1.00 0.00 C ATOM 374 C ILE A 26 12.977 -4.530 -1.581 1.00 0.00 C ATOM 375 O ILE A 26 12.375 -5.603 -1.597 1.00 0.00 O ATOM 376 CB ILE A 26 15.293 -3.569 -1.647 1.00 0.00 C ATOM 377 CG1 ILE A 26 15.236 -2.060 -1.915 1.00 0.00 C ATOM 378 CG2 ILE A 26 16.673 -4.116 -1.982 1.00 0.00 C ATOM 379 CD1 ILE A 26 15.534 -1.216 -0.694 1.00 0.00 C ATOM 0 H ILE A 26 13.080 -2.966 -3.603 1.00 0.00 H new ATOM 0 HA ILE A 26 14.607 -5.284 -2.762 1.00 0.00 H new ATOM 0 HB ILE A 26 15.098 -3.732 -0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.949 -1.812 -2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.246 -1.803 -2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.426 -3.582 -1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.713 -5.178 -1.738 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.870 -3.981 -3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 26 15.476 -0.160 -0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.806 -1.435 0.087 1.00 0.00 H new ATOM 0 HD13 ILE A 26 16.536 -1.444 -0.330 1.00 0.00 H new ATOM 391 N THR A 27 12.610 -3.509 -0.809 1.00 0.00 N ATOM 392 CA THR A 27 11.455 -3.600 0.078 1.00 0.00 C ATOM 393 C THR A 27 10.388 -2.566 -0.278 1.00 0.00 C ATOM 394 O THR A 27 9.218 -2.728 0.067 1.00 0.00 O ATOM 395 CB THR A 27 11.892 -3.414 1.532 1.00 0.00 C ATOM 396 OG1 THR A 27 13.021 -4.218 1.823 1.00 0.00 O ATOM 397 CG2 THR A 27 10.811 -3.761 2.530 1.00 0.00 C ATOM 0 H THR A 27 13.095 -2.612 -0.781 1.00 0.00 H new ATOM 0 HA THR A 27 11.019 -4.591 -0.048 1.00 0.00 H new ATOM 0 HB THR A 27 12.127 -2.354 1.630 1.00 0.00 H new ATOM 0 HG1 THR A 27 13.286 -4.084 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.187 -3.607 3.542 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.944 -3.122 2.364 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.522 -4.805 2.405 1.00 0.00 H new ATOM 405 N ALA A 28 10.796 -1.501 -0.963 1.00 0.00 N ATOM 406 CA ALA A 28 9.869 -0.443 -1.357 1.00 0.00 C ATOM 407 C ALA A 28 8.643 -1.010 -2.066 1.00 0.00 C ATOM 408 O ALA A 28 7.526 -0.532 -1.870 1.00 0.00 O ATOM 409 CB ALA A 28 10.575 0.568 -2.249 1.00 0.00 C ATOM 0 H ALA A 28 11.761 -1.347 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 28 9.527 0.058 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.874 1.352 -2.536 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.411 1.010 -1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.946 0.067 -3.143 1.00 0.00 H new ATOM 415 N CYS A 29 8.861 -2.031 -2.888 1.00 0.00 N ATOM 416 CA CYS A 29 7.783 -2.670 -3.631 1.00 0.00 C ATOM 417 C CYS A 29 7.103 -1.678 -4.575 1.00 0.00 C ATOM 418 O CYS A 29 6.921 -0.507 -4.241 1.00 0.00 O ATOM 419 CB CYS A 29 6.773 -3.308 -2.664 1.00 0.00 C ATOM 420 SG CYS A 29 5.284 -2.312 -2.313 1.00 0.00 S ATOM 0 H CYS A 29 9.782 -2.436 -3.057 1.00 0.00 H new ATOM 0 HA CYS A 29 8.210 -3.462 -4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.459 -4.267 -3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.280 -3.516 -1.722 1.00 0.00 H new ATOM 425 N LYS A 30 6.742 -2.158 -5.762 1.00 0.00 N ATOM 426 CA LYS A 30 6.094 -1.323 -6.772 1.00 0.00 C ATOM 427 C LYS A 30 4.941 -0.516 -6.182 1.00 0.00 C ATOM 428 O LYS A 30 4.662 0.599 -6.622 1.00 0.00 O ATOM 429 CB LYS A 30 5.584 -2.188 -7.925 1.00 0.00 C ATOM 430 CG LYS A 30 5.085 -1.385 -9.115 1.00 0.00 C ATOM 431 CD LYS A 30 4.398 -2.273 -10.139 1.00 0.00 C ATOM 432 CE LYS A 30 2.884 -2.215 -10.003 1.00 0.00 C ATOM 433 NZ LYS A 30 2.216 -3.330 -10.729 1.00 0.00 N ATOM 0 H LYS A 30 6.888 -3.126 -6.050 1.00 0.00 H new ATOM 0 HA LYS A 30 6.840 -0.621 -7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.386 -2.849 -8.254 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.776 -2.823 -7.562 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.390 -0.619 -8.772 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.923 -0.869 -9.584 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.686 -1.962 -11.143 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.736 -3.302 -10.015 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.613 -2.255 -8.948 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.521 -1.262 -10.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.186 -3.253 -10.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.453 -3.277 -11.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.542 -4.239 -10.344 1.00 0.00 H new ATOM 447 N ASN A 31 4.276 -1.087 -5.186 1.00 0.00 N ATOM 448 CA ASN A 31 3.152 -0.418 -4.539 1.00 0.00 C ATOM 449 C ASN A 31 3.639 0.649 -3.567 1.00 0.00 C ATOM 450 O ASN A 31 4.813 0.683 -3.199 1.00 0.00 O ATOM 451 CB ASN A 31 2.274 -1.432 -3.802 1.00 0.00 C ATOM 452 CG ASN A 31 2.072 -2.711 -4.592 1.00 0.00 C ATOM 453 OD1 ASN A 31 3.011 -3.478 -4.804 1.00 0.00 O ATOM 454 ND2 ASN A 31 0.842 -2.946 -5.033 1.00 0.00 N ATOM 0 H ASN A 31 4.494 -2.009 -4.809 1.00 0.00 H new ATOM 0 HA ASN A 31 2.559 0.065 -5.316 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.730 -1.671 -2.841 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.304 -0.982 -3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.646 -3.790 -5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.093 -2.282 -4.834 1.00 0.00 H new ATOM 461 N CYS A 32 2.722 1.517 -3.156 1.00 0.00 N ATOM 462 CA CYS A 32 3.033 2.596 -2.225 1.00 0.00 C ATOM 463 C CYS A 32 3.872 2.093 -1.051 1.00 0.00 C ATOM 464 O CYS A 32 4.919 2.659 -0.736 1.00 0.00 O ATOM 465 CB CYS A 32 1.736 3.220 -1.718 1.00 0.00 C ATOM 466 SG CYS A 32 1.590 5.001 -2.062 1.00 0.00 S ATOM 0 H CYS A 32 1.747 1.494 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 32 3.619 3.349 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.893 2.702 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.664 3.061 -0.642 1.00 0.00 H new ATOM 471 N ALA A 33 3.407 1.025 -0.411 1.00 0.00 N ATOM 472 CA ALA A 33 4.115 0.442 0.725 1.00 0.00 C ATOM 473 C ALA A 33 3.350 -0.749 1.293 1.00 0.00 C ATOM 474 O ALA A 33 3.707 -1.896 0.950 1.00 0.00 O ATOM 475 CB ALA A 33 4.342 1.491 1.805 1.00 0.00 C ATOM 476 OXT ALA A 33 2.403 -0.525 2.075 1.00 0.00 O ATOM 0 H ALA A 33 2.542 0.545 -0.659 1.00 0.00 H new ATOM 0 HA ALA A 33 5.084 0.086 0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.871 1.040 2.645 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.937 2.309 1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.381 1.876 2.146 1.00 0.00 H new TER 482 ALA A 33