USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 hydrogens (35 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 2KT HO1 : A 1 2KT O1 : A 1 2KT C1 :(short bond) USER MOD NoAdj-H: A 3 DBB HB3 : A 3 DBB CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DBB H1 : A 3 DBB N : A 2 ILE C :(H bumps) USER MOD NoAdj-H: A 3 DBB H : A 3 DBB N : A 2 ILE C :(H bumps) USER MOD NoAdj-H: A 5 DHA H2 : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 11 DAL HB3 : A 11 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DAL HB1 : A 11 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DAL H2 : A 11 DAL N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 11 DAL H : A 11 DAL N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 27 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 CYS C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 CYS C :(H bumps) USER MOD NoAdj-H: A 24 DBB HB3 : A 24 DBB CB : A 31 CYS SG :(H bumps) USER MOD NoAdj-H: A 24 DBB H1 : A 24 DBB N : A 23 VAL C :(H bumps) USER MOD NoAdj-H: A 24 DBB H : A 24 DBB N : A 23 VAL C :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0214) USER MOD Single : A 16 ASN : amide:sc= -5.14! C(o=-5.1!,f=-4.9!) USER MOD Single : A 17 ASN : amide:sc= -3.54! C(o=-3.5!,f=-5.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= -0.118 (180deg=-0.469) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.359 K(o=-0.36,f=-3.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -7.687 6.529 24.393 1.00 0.44 C HETATM 2 C3 2KT A 1 -7.178 5.490 24.962 1.00 15.04 C HETATM 3 C2 2KT A 1 -6.614 4.680 24.160 1.00 74.42 C HETATM 4 O3 2KT A 1 -7.229 3.731 23.667 1.00 75.33 O HETATM 5 C1 2KT A 1 -5.326 4.847 23.834 1.00 2.02 C HETATM 6 O1 2KT A 1 -4.734 5.820 24.303 1.00 60.21 O HETATM 0 H43 2KT A 1 -6.902 7.083 23.879 1.00 0.44 H new HETATM 0 H42 2KT A 1 -8.442 6.216 23.672 1.00 0.44 H new HETATM 0 H41 2KT A 1 -8.148 7.167 25.147 1.00 0.44 H new HETATM 0 H32 2KT A 1 -6.449 5.816 25.704 1.00 15.04 H new HETATM 0 H31 2KT A 1 -7.965 4.962 25.500 1.00 15.04 H new ATOM 12 N ILE A 2 -4.745 3.966 23.026 1.00 1.44 N ATOM 13 CA ILE A 2 -3.347 4.096 22.635 1.00 40.15 C ATOM 14 C ILE A 2 -3.075 5.461 22.012 1.00 50.22 C ATOM 15 O ILE A 2 -4.001 6.157 21.592 1.00 30.21 O ATOM 16 CB ILE A 2 -2.938 2.998 21.635 1.00 32.22 C ATOM 17 CG1 ILE A 2 -3.512 3.300 20.249 1.00 24.02 C ATOM 18 CG2 ILE A 2 -3.408 1.636 22.123 1.00 34.25 C ATOM 19 CD1 ILE A 2 -3.362 2.156 19.271 1.00 43.12 C ATOM 0 HA ILE A 2 -2.754 3.989 23.543 1.00 40.15 H new ATOM 0 HB ILE A 2 -1.851 2.981 21.561 1.00 32.22 H new ATOM 0 HG12 ILE A 2 -4.569 3.546 20.348 1.00 24.02 H new ATOM 0 HG13 ILE A 2 -3.016 4.182 19.843 1.00 24.02 H new ATOM 0 HG21 ILE A 2 -3.112 0.870 21.406 1.00 34.25 H new ATOM 0 HG22 ILE A 2 -2.956 1.421 23.091 1.00 34.25 H new ATOM 0 HG23 ILE A 2 -4.493 1.640 22.222 1.00 34.25 H new ATOM 0 HD11 ILE A 2 -3.791 2.440 18.310 1.00 43.12 H new ATOM 0 HD12 ILE A 2 -2.305 1.924 19.142 1.00 43.12 H new ATOM 0 HD13 ILE A 2 -3.882 1.278 19.655 1.00 43.12 H new HETATM 31 N DBB A 3 -1.808 5.834 21.954 1.00 5.24 N HETATM 32 CA DBB A 3 -1.408 7.113 21.392 1.00 53.24 C HETATM 33 C DBB A 3 -0.717 7.970 22.437 1.00 74.45 C HETATM 34 O DBB A 3 0.211 8.717 22.124 1.00 31.51 O HETATM 35 CB DBB A 3 -0.469 6.914 20.184 1.00 43.21 C HETATM 36 CG DBB A 3 -1.108 5.909 19.226 1.00 31.13 C HETATM 0 HG3 DBB A 3 -1.255 4.959 19.740 1.00 31.13 H new HETATM 0 HG2 DBB A 3 -2.071 6.291 18.887 1.00 31.13 H new HETATM 0 HG1 DBB A 3 -0.454 5.759 18.367 1.00 31.13 H new HETATM 0 HB2 DBB A 3 0.504 6.552 20.517 1.00 43.21 H new HETATM 0 HA DBB A 3 -2.312 7.622 21.057 1.00 53.24 H new ATOM 43 N LEU A 4 -1.183 7.876 23.677 1.00 74.30 N ATOM 44 CA LEU A 4 -0.619 8.662 24.768 1.00 4.30 C ATOM 45 C LEU A 4 0.864 8.932 24.534 1.00 42.52 C ATOM 46 O LEU A 4 1.621 8.004 24.235 1.00 64.53 O ATOM 47 CB LEU A 4 -0.812 7.936 26.100 1.00 31.32 C ATOM 48 CG LEU A 4 -2.141 8.186 26.815 1.00 45.43 C ATOM 49 CD1 LEU A 4 -3.187 7.179 26.365 1.00 70.22 C ATOM 50 CD2 LEU A 4 -1.954 8.127 28.324 1.00 70.43 C ATOM 0 H LEU A 4 -1.950 7.263 23.952 1.00 74.30 H new ATOM 0 HA LEU A 4 -1.143 9.617 24.803 1.00 4.30 H new ATOM 0 HB2 LEU A 4 -0.713 6.865 25.925 1.00 31.32 H new ATOM 0 HB3 LEU A 4 -0.002 8.226 26.769 1.00 31.32 H new ATOM 0 HG LEU A 4 -2.491 9.184 26.552 1.00 45.43 H new ATOM 0 HD11 LEU A 4 -4.126 7.373 26.884 1.00 70.22 H new ATOM 0 HD12 LEU A 4 -3.342 7.271 25.290 1.00 70.22 H new ATOM 0 HD13 LEU A 4 -2.845 6.171 26.598 1.00 70.22 H new ATOM 0 HD21 LEU A 4 -2.910 8.307 28.816 1.00 70.43 H new ATOM 0 HD22 LEU A 4 -1.580 7.143 28.606 1.00 70.43 H new ATOM 0 HD23 LEU A 4 -1.238 8.889 28.632 1.00 70.43 H new HETATM 62 N DHA A 5 1.260 10.196 24.674 1.00 65.55 N HETATM 63 CA DHA A 5 2.571 10.553 24.491 1.00 62.01 C HETATM 64 CB DHA A 5 3.526 10.012 25.257 1.00 33.11 C HETATM 65 C DHA A 5 2.911 11.519 23.518 1.00 61.41 C HETATM 66 O DHA A 5 2.473 12.672 23.582 1.00 75.04 O HETATM 0 HB2 DHA A 5 4.568 10.296 25.111 1.00 33.11 H new HETATM 0 HB1 DHA A 5 3.262 9.287 26.027 1.00 33.11 H new HETATM 70 N DBU A 6 3.645 11.074 22.505 1.00 45.43 N HETATM 71 CA DBU A 6 3.971 11.922 21.488 1.00 71.12 C HETATM 72 CB DBU A 6 4.803 12.954 21.701 1.00 72.51 C HETATM 73 CG DBU A 6 5.371 13.159 23.075 1.00 51.33 C HETATM 74 C DBU A 6 3.379 11.693 20.108 1.00 24.22 C HETATM 75 O DBU A 6 3.550 12.503 19.197 1.00 60.13 O HETATM 0 HG3 DBU A 6 4.559 13.312 23.785 1.00 51.33 H new HETATM 0 HG2 DBU A 6 5.946 12.280 23.366 1.00 51.33 H new HETATM 0 HG1 DBU A 6 6.021 14.034 23.073 1.00 51.33 H new HETATM 0 HB DBU A 6 5.062 13.633 20.888 1.00 72.51 H new ATOM 81 N CYS A 7 2.705 10.559 19.951 1.00 74.15 N ATOM 82 CA CYS A 7 2.113 10.192 18.670 1.00 51.54 C ATOM 83 C CYS A 7 0.922 11.089 18.344 1.00 12.21 C ATOM 84 O CYS A 7 0.584 11.291 17.178 1.00 33.32 O ATOM 85 CB CYS A 7 1.672 8.727 18.688 1.00 2.51 C ATOM 86 SG CYS A 7 -0.011 8.465 19.334 1.00 1.40 S ATOM 0 H CYS A 7 2.555 9.878 20.695 1.00 74.15 H new ATOM 0 HA CYS A 7 2.870 10.327 17.897 1.00 51.54 H new ATOM 0 HB2 CYS A 7 1.726 8.330 17.674 1.00 2.51 H new ATOM 0 HB3 CYS A 7 2.375 8.154 19.293 1.00 2.51 H new ATOM 91 N ALA A 8 0.290 11.625 19.384 1.00 62.05 N ATOM 92 CA ALA A 8 -0.861 12.502 19.209 1.00 70.32 C ATOM 93 C ALA A 8 -0.445 13.968 19.250 1.00 54.32 C ATOM 94 O ALA A 8 -1.272 14.863 19.066 1.00 63.42 O ATOM 95 CB ALA A 8 -1.908 12.218 20.276 1.00 25.31 C ATOM 0 H ALA A 8 0.556 11.467 20.356 1.00 62.05 H new ATOM 0 HA ALA A 8 -1.294 12.302 18.229 1.00 70.32 H new ATOM 0 HB1 ALA A 8 -2.762 12.880 20.133 1.00 25.31 H new ATOM 0 HB2 ALA A 8 -2.236 11.181 20.198 1.00 25.31 H new ATOM 0 HB3 ALA A 8 -1.478 12.389 21.263 1.00 25.31 H new ATOM 101 N ILE A 9 0.839 14.208 19.493 1.00 72.12 N ATOM 102 CA ILE A 9 1.363 15.566 19.557 1.00 11.54 C ATOM 103 C ILE A 9 1.976 15.983 18.225 1.00 42.11 C ATOM 104 O ILE A 9 1.699 17.069 17.714 1.00 44.11 O ATOM 105 CB ILE A 9 2.424 15.708 20.665 1.00 51.53 C ATOM 106 CG1 ILE A 9 1.868 15.212 22.001 1.00 54.01 C ATOM 107 CG2 ILE A 9 2.879 17.155 20.779 1.00 5.53 C ATOM 108 CD1 ILE A 9 2.698 15.630 23.194 1.00 64.11 C ATOM 0 H ILE A 9 1.535 13.479 19.649 1.00 72.12 H new ATOM 0 HA ILE A 9 0.520 16.219 19.786 1.00 11.54 H new ATOM 0 HB ILE A 9 3.287 15.095 20.403 1.00 51.53 H new ATOM 0 HG12 ILE A 9 0.853 15.589 22.125 1.00 54.01 H new ATOM 0 HG13 ILE A 9 1.803 14.124 21.977 1.00 54.01 H new ATOM 0 HG21 ILE A 9 3.629 17.240 21.566 1.00 5.53 H new ATOM 0 HG22 ILE A 9 3.310 17.477 19.831 1.00 5.53 H new ATOM 0 HG23 ILE A 9 2.025 17.787 21.022 1.00 5.53 H new ATOM 0 HD11 ILE A 9 2.244 15.243 24.106 1.00 64.11 H new ATOM 0 HD12 ILE A 9 3.707 15.231 23.093 1.00 64.11 H new ATOM 0 HD13 ILE A 9 2.742 16.718 23.244 1.00 64.11 H new ATOM 120 N LEU A 10 2.809 15.112 17.666 1.00 42.55 N ATOM 121 CA LEU A 10 3.461 15.388 16.390 1.00 2.40 C ATOM 122 C LEU A 10 2.696 14.746 15.237 1.00 2.32 C ATOM 123 O LEU A 10 3.238 14.546 14.149 1.00 54.14 O ATOM 124 CB LEU A 10 4.902 14.875 16.410 1.00 60.13 C ATOM 125 CG LEU A 10 5.982 15.893 16.042 1.00 24.32 C ATOM 126 CD1 LEU A 10 7.362 15.256 16.114 1.00 12.31 C ATOM 127 CD2 LEU A 10 5.728 16.463 14.655 1.00 51.14 C ATOM 0 H LEU A 10 3.049 14.209 18.076 1.00 42.55 H new ATOM 0 HA LEU A 10 3.468 16.468 16.240 1.00 2.40 H new ATOM 0 HB2 LEU A 10 5.116 14.492 17.408 1.00 60.13 H new ATOM 0 HB3 LEU A 10 4.976 14.032 15.723 1.00 60.13 H new ATOM 0 HG LEU A 10 5.943 16.711 16.761 1.00 24.32 H new ATOM 0 HD11 LEU A 10 8.118 15.995 15.849 1.00 12.31 H new ATOM 0 HD12 LEU A 10 7.545 14.897 17.127 1.00 12.31 H new ATOM 0 HD13 LEU A 10 7.413 14.419 15.418 1.00 12.31 H new ATOM 0 HD21 LEU A 10 6.507 17.186 14.410 1.00 51.14 H new ATOM 0 HD22 LEU A 10 5.739 15.656 13.922 1.00 51.14 H new ATOM 0 HD23 LEU A 10 4.756 16.957 14.637 1.00 51.14 H new HETATM 139 N DAL A 11 1.436 14.427 15.479 1.00 30.23 N HETATM 140 CA DAL A 11 0.600 13.805 14.465 1.00 11.52 C HETATM 141 CB DAL A 11 1.255 12.523 13.963 1.00 20.43 C HETATM 142 C DAL A 11 0.357 14.754 13.292 1.00 70.10 C HETATM 143 O DAL A 11 1.244 15.506 12.888 1.00 62.22 O HETATM 0 HB2 DAL A 11 1.384 11.831 14.795 1.00 20.43 H new HETATM 0 HA DAL A 11 -0.362 13.568 14.919 1.00 11.52 H new ATOM 148 N LYS A 12 -0.854 14.707 12.747 1.00 11.44 N ATOM 149 CA LYS A 12 -1.219 15.556 11.620 1.00 55.34 C ATOM 150 C LYS A 12 -0.543 16.920 11.723 1.00 35.34 C ATOM 151 O LYS A 12 -0.384 17.479 12.808 1.00 11.44 O ATOM 152 CB LYS A 12 -2.739 15.732 11.558 1.00 25.20 C ATOM 153 CG LYS A 12 -3.374 16.013 12.909 1.00 64.02 C ATOM 154 CD LYS A 12 -4.826 16.436 12.765 1.00 41.01 C ATOM 155 CE LYS A 12 -5.619 16.145 14.030 1.00 50.32 C ATOM 156 NZ LYS A 12 -5.099 16.908 15.198 1.00 13.41 N ATOM 0 H LYS A 12 -1.599 14.089 13.068 1.00 11.44 H new ATOM 0 HA LYS A 12 -0.878 15.069 10.706 1.00 55.34 H new ATOM 0 HB2 LYS A 12 -2.974 16.551 10.878 1.00 25.20 H new ATOM 0 HB3 LYS A 12 -3.184 14.830 11.137 1.00 25.20 H new ATOM 0 HG2 LYS A 12 -3.314 15.121 13.533 1.00 64.02 H new ATOM 0 HG3 LYS A 12 -2.814 16.797 13.419 1.00 64.02 H new ATOM 0 HD2 LYS A 12 -4.875 17.501 12.540 1.00 41.01 H new ATOM 0 HD3 LYS A 12 -5.277 15.912 11.923 1.00 41.01 H new ATOM 0 HE2 LYS A 12 -6.667 16.398 13.868 1.00 50.32 H new ATOM 0 HE3 LYS A 12 -5.579 15.077 14.246 1.00 50.32 H new ATOM 0 HZ1 LYS A 12 -5.716 16.748 16.020 1.00 13.41 H new ATOM 0 HZ2 LYS A 12 -4.135 16.587 15.421 1.00 13.41 H new ATOM 0 HZ3 LYS A 12 -5.082 17.923 14.970 1.00 13.41 H new ATOM 170 N PRO A 13 -0.137 17.469 10.569 1.00 11.12 N ATOM 171 CA PRO A 13 0.526 18.775 10.504 1.00 23.33 C ATOM 172 C PRO A 13 -0.422 19.924 10.831 1.00 63.42 C ATOM 173 O PRO A 13 -1.521 19.708 11.344 1.00 43.51 O ATOM 174 CB PRO A 13 0.993 18.864 9.049 1.00 30.52 C ATOM 175 CG PRO A 13 0.062 17.976 8.298 1.00 53.01 C ATOM 176 CD PRO A 13 -0.294 16.858 9.239 1.00 55.34 C ATOM 0 HA PRO A 13 1.334 18.858 11.231 1.00 23.33 H new ATOM 0 HB2 PRO A 13 0.947 19.889 8.680 1.00 30.52 H new ATOM 0 HB3 PRO A 13 2.026 18.534 8.944 1.00 30.52 H new ATOM 0 HG2 PRO A 13 -0.829 18.520 7.984 1.00 53.01 H new ATOM 0 HG3 PRO A 13 0.534 17.590 7.395 1.00 53.01 H new ATOM 0 HD2 PRO A 13 -1.312 16.505 9.077 1.00 55.34 H new ATOM 0 HD3 PRO A 13 0.365 15.999 9.111 1.00 55.34 H new ATOM 184 N LEU A 14 0.009 21.144 10.530 1.00 23.43 N ATOM 185 CA LEU A 14 -0.802 22.328 10.791 1.00 21.44 C ATOM 186 C LEU A 14 -1.715 22.634 9.609 1.00 72.33 C ATOM 187 O LEU A 14 -1.930 21.787 8.742 1.00 50.51 O ATOM 188 CB LEU A 14 0.096 23.531 11.082 1.00 41.41 C ATOM 189 CG LEU A 14 -0.120 24.220 12.430 1.00 22.00 C ATOM 190 CD1 LEU A 14 0.950 25.274 12.668 1.00 10.32 C ATOM 191 CD2 LEU A 14 -1.507 24.841 12.495 1.00 14.24 C ATOM 0 H LEU A 14 0.915 21.339 10.105 1.00 23.43 H new ATOM 0 HA LEU A 14 -1.424 22.127 11.663 1.00 21.44 H new ATOM 0 HB2 LEU A 14 1.135 23.206 11.025 1.00 41.41 H new ATOM 0 HB3 LEU A 14 -0.051 24.268 10.292 1.00 41.41 H new ATOM 0 HG LEU A 14 -0.043 23.470 13.217 1.00 22.00 H new ATOM 0 HD11 LEU A 14 0.780 25.754 13.632 1.00 10.32 H new ATOM 0 HD12 LEU A 14 1.933 24.802 12.666 1.00 10.32 H new ATOM 0 HD13 LEU A 14 0.905 26.023 11.877 1.00 10.32 H new ATOM 0 HD21 LEU A 14 -1.643 25.327 13.461 1.00 14.24 H new ATOM 0 HD22 LEU A 14 -1.613 25.579 11.700 1.00 14.24 H new ATOM 0 HD23 LEU A 14 -2.260 24.063 12.371 1.00 14.24 H new ATOM 203 N GLY A 15 -2.249 23.851 9.579 1.00 40.20 N ATOM 204 CA GLY A 15 -3.131 24.248 8.497 1.00 10.22 C ATOM 205 C GLY A 15 -4.504 23.614 8.606 1.00 44.41 C ATOM 206 O GLY A 15 -5.021 23.069 7.633 1.00 73.44 O ATOM 0 H GLY A 15 -2.087 24.569 10.285 1.00 40.20 H new ATOM 0 HA2 GLY A 15 -3.234 25.333 8.496 1.00 10.22 H new ATOM 0 HA3 GLY A 15 -2.680 23.970 7.544 1.00 10.22 H new ATOM 210 N ASN A 16 -5.094 23.685 9.795 1.00 41.23 N ATOM 211 CA ASN A 16 -6.414 23.111 10.028 1.00 53.53 C ATOM 212 C ASN A 16 -6.500 21.697 9.463 1.00 72.14 C ATOM 213 O ASN A 16 -5.484 21.087 9.131 1.00 14.51 O ATOM 214 CB ASN A 16 -7.495 23.992 9.396 1.00 64.43 C ATOM 215 CG ASN A 16 -7.439 23.977 7.880 1.00 4.23 C ATOM 216 OD1 ASN A 16 -6.736 24.780 7.266 1.00 12.43 O ATOM 217 ND2 ASN A 16 -8.181 23.061 7.270 1.00 52.12 N ATOM 0 H ASN A 16 -4.679 24.134 10.611 1.00 41.23 H new ATOM 0 HA ASN A 16 -6.577 23.063 11.105 1.00 53.53 H new ATOM 0 HB2 ASN A 16 -8.477 23.650 9.724 1.00 64.43 H new ATOM 0 HB3 ASN A 16 -7.379 25.016 9.751 1.00 64.43 H new ATOM 0 HD21 ASN A 16 -8.184 23.002 6.252 1.00 52.12 H new ATOM 0 HD22 ASN A 16 -8.748 22.416 7.820 1.00 52.12 H new ATOM 224 N ASN A 17 -7.721 21.181 9.356 1.00 44.55 N ATOM 225 CA ASN A 17 -7.940 19.839 8.830 1.00 23.44 C ATOM 226 C ASN A 17 -7.044 18.825 9.537 1.00 13.40 C ATOM 227 O ASN A 17 -7.457 18.183 10.501 1.00 30.35 O ATOM 228 CB ASN A 17 -7.674 19.808 7.324 1.00 22.10 C ATOM 229 CG ASN A 17 -7.149 18.464 6.857 1.00 73.22 C ATOM 230 OD1 ASN A 17 -7.475 17.424 7.430 1.00 12.45 O ATOM 231 ND2 ASN A 17 -6.332 18.479 5.810 1.00 11.13 N ATOM 0 H ASN A 17 -8.573 21.672 9.627 1.00 44.55 H new ATOM 0 HA ASN A 17 -8.980 19.570 9.013 1.00 23.44 H new ATOM 0 HB2 ASN A 17 -8.596 20.040 6.790 1.00 22.10 H new ATOM 0 HB3 ASN A 17 -6.953 20.585 7.069 1.00 22.10 H new ATOM 0 HD21 ASN A 17 -5.948 17.605 5.450 1.00 11.13 H new ATOM 0 HD22 ASN A 17 -6.089 19.364 5.366 1.00 11.13 H new ATOM 238 N GLY A 18 -5.815 18.689 9.050 1.00 62.25 N ATOM 239 CA GLY A 18 -4.880 17.753 9.646 1.00 21.03 C ATOM 240 C GLY A 18 -4.498 16.632 8.700 1.00 33.23 C ATOM 241 O GLY A 18 -5.116 15.567 8.707 1.00 33.13 O ATOM 0 H GLY A 18 -5.450 19.210 8.253 1.00 62.25 H new ATOM 0 HA2 GLY A 18 -3.981 18.288 9.952 1.00 21.03 H new ATOM 0 HA3 GLY A 18 -5.321 17.328 10.548 1.00 21.03 H new ATOM 245 N TYR A 19 -3.479 16.871 7.883 1.00 70.12 N ATOM 246 CA TYR A 19 -3.019 15.874 6.923 1.00 4.24 C ATOM 247 C TYR A 19 -2.390 14.681 7.637 1.00 73.13 C ATOM 248 O TYR A 19 -2.410 14.596 8.865 1.00 23.13 O ATOM 249 CB TYR A 19 -2.008 16.495 5.957 1.00 73.31 C ATOM 250 CG TYR A 19 -1.980 15.828 4.600 1.00 32.00 C ATOM 251 CD1 TYR A 19 -3.129 15.741 3.823 1.00 0.21 C ATOM 252 CD2 TYR A 19 -0.806 15.284 4.095 1.00 4.14 C ATOM 253 CE1 TYR A 19 -3.108 15.132 2.583 1.00 14.41 C ATOM 254 CE2 TYR A 19 -0.775 14.675 2.856 1.00 73.10 C ATOM 255 CZ TYR A 19 -1.929 14.601 2.104 1.00 51.32 C ATOM 256 OH TYR A 19 -1.903 13.994 0.869 1.00 34.13 O ATOM 0 H TYR A 19 -2.955 17.746 7.866 1.00 70.12 H new ATOM 0 HA TYR A 19 -3.883 15.523 6.359 1.00 4.24 H new ATOM 0 HB2 TYR A 19 -2.242 17.552 5.829 1.00 73.31 H new ATOM 0 HB3 TYR A 19 -1.014 16.441 6.400 1.00 73.31 H new ATOM 0 HD1 TYR A 19 -4.054 16.156 4.195 1.00 0.21 H new ATOM 0 HD2 TYR A 19 0.099 15.338 4.682 1.00 4.14 H new ATOM 0 HE1 TYR A 19 -4.010 15.072 1.992 1.00 14.41 H new ATOM 0 HE2 TYR A 19 0.147 14.259 2.478 1.00 73.10 H new ATOM 0 HH TYR A 19 -0.996 13.674 0.681 1.00 34.13 H new ATOM 266 N LEU A 20 -1.833 13.761 6.857 1.00 23.13 N ATOM 267 CA LEU A 20 -1.197 12.571 7.413 1.00 43.25 C ATOM 268 C LEU A 20 0.128 12.924 8.082 1.00 72.23 C ATOM 269 O LEU A 20 0.689 13.995 7.847 1.00 72.53 O ATOM 270 CB LEU A 20 -0.965 11.533 6.314 1.00 75.54 C ATOM 271 CG LEU A 20 -0.659 10.111 6.787 1.00 12.22 C ATOM 272 CD1 LEU A 20 -1.792 9.581 7.653 1.00 42.32 C ATOM 273 CD2 LEU A 20 -0.420 9.193 5.598 1.00 61.23 C ATOM 0 H LEU A 20 -1.809 13.816 5.839 1.00 23.13 H new ATOM 0 HA LEU A 20 -1.863 12.151 8.167 1.00 43.25 H new ATOM 0 HB2 LEU A 20 -1.851 11.501 5.680 1.00 75.54 H new ATOM 0 HB3 LEU A 20 -0.138 11.873 5.690 1.00 75.54 H new ATOM 0 HG LEU A 20 0.249 10.137 7.389 1.00 12.22 H new ATOM 0 HD11 LEU A 20 -1.557 8.568 7.980 1.00 42.32 H new ATOM 0 HD12 LEU A 20 -1.916 10.224 8.524 1.00 42.32 H new ATOM 0 HD13 LEU A 20 -2.717 9.570 7.076 1.00 42.32 H new ATOM 0 HD21 LEU A 20 -0.204 8.186 5.954 1.00 61.23 H new ATOM 0 HD22 LEU A 20 -1.310 9.173 4.969 1.00 61.23 H new ATOM 0 HD23 LEU A 20 0.426 9.562 5.018 1.00 61.23 H new ATOM 285 N CYS A 21 0.624 12.015 8.915 1.00 41.50 N ATOM 286 CA CYS A 21 1.884 12.229 9.617 1.00 33.44 C ATOM 287 C CYS A 21 3.057 11.686 8.807 1.00 60.51 C ATOM 288 O CYS A 21 2.913 11.372 7.624 1.00 21.34 O ATOM 289 CB CYS A 21 1.845 11.558 10.992 1.00 61.31 C ATOM 290 SG CYS A 21 2.141 12.696 12.383 1.00 34.23 S ATOM 0 H CYS A 21 0.173 11.124 9.120 1.00 41.50 H new ATOM 0 HA CYS A 21 2.022 13.302 9.747 1.00 33.44 H new ATOM 0 HB2 CYS A 21 0.873 11.083 11.125 1.00 61.31 H new ATOM 0 HB3 CYS A 21 2.593 10.766 11.019 1.00 61.31 H new HETATM 295 N DBB A 22 4.209 11.578 9.448 1.00 52.51 N HETATM 296 CA DBB A 22 5.409 11.084 8.794 1.00 75.42 C HETATM 297 C DBB A 22 5.673 11.843 7.507 1.00 74.43 C HETATM 298 O DBB A 22 6.159 11.273 6.529 1.00 11.35 O HETATM 299 CB DBB A 22 6.633 11.204 9.725 1.00 41.41 C HETATM 300 CG DBB A 22 6.306 10.525 11.055 1.00 42.33 C HETATM 0 HG3 DBB A 22 5.445 11.014 11.511 1.00 42.33 H new HETATM 0 HG2 DBB A 22 6.076 9.474 10.880 1.00 42.33 H new HETATM 0 HG1 DBB A 22 7.163 10.602 11.724 1.00 42.33 H new HETATM 0 HB2 DBB A 22 6.883 12.252 9.887 1.00 41.41 H new HETATM 0 HA DBB A 22 5.247 10.032 8.559 1.00 75.42 H new ATOM 307 N VAL A 23 5.333 13.128 7.500 1.00 21.21 N ATOM 308 CA VAL A 23 5.518 13.961 6.318 1.00 11.21 C ATOM 309 C VAL A 23 6.272 15.241 6.660 1.00 25.14 C ATOM 310 O VAL A 23 6.118 15.789 7.753 1.00 50.13 O ATOM 311 CB VAL A 23 4.168 14.331 5.675 1.00 32.33 C ATOM 312 CG1 VAL A 23 4.376 14.874 4.270 1.00 4.41 C ATOM 313 CG2 VAL A 23 3.239 13.126 5.657 1.00 23.13 C ATOM 0 H VAL A 23 4.928 13.615 8.300 1.00 21.21 H new ATOM 0 HA VAL A 23 6.103 13.376 5.608 1.00 11.21 H new ATOM 0 HB VAL A 23 3.702 15.112 6.275 1.00 32.33 H new ATOM 0 HG11 VAL A 23 3.411 15.130 3.832 1.00 4.41 H new ATOM 0 HG12 VAL A 23 5.002 15.765 4.313 1.00 4.41 H new ATOM 0 HG13 VAL A 23 4.864 14.117 3.656 1.00 4.41 H new ATOM 0 HG21 VAL A 23 2.290 13.405 5.199 1.00 23.13 H new ATOM 0 HG22 VAL A 23 3.697 12.322 5.081 1.00 23.13 H new ATOM 0 HG23 VAL A 23 3.064 12.786 6.678 1.00 23.13 H new HETATM 323 N DBB A 24 7.083 15.708 5.726 1.00 51.14 N HETATM 324 CA DBB A 24 7.868 16.915 5.923 1.00 21.12 C HETATM 325 C DBB A 24 9.066 16.639 6.813 1.00 72.21 C HETATM 326 O DBB A 24 9.254 15.517 7.285 1.00 50.40 O HETATM 327 CB DBB A 24 8.349 17.486 4.573 1.00 52.31 C HETATM 328 CG DBB A 24 7.356 17.075 3.486 1.00 41.23 C HETATM 0 HG3 DBB A 24 7.306 15.988 3.431 1.00 41.23 H new HETATM 0 HG2 DBB A 24 6.370 17.472 3.725 1.00 41.23 H new HETATM 0 HG1 DBB A 24 7.683 17.472 2.525 1.00 41.23 H new HETATM 0 HB2 DBB A 24 9.345 17.110 4.337 1.00 52.31 H new HETATM 0 HA DBB A 24 7.226 17.650 6.409 1.00 21.12 H new ATOM 335 N LYS A 25 9.889 17.660 7.027 1.00 72.23 N ATOM 336 CA LYS A 25 11.086 17.520 7.847 1.00 31.52 C ATOM 337 C LYS A 25 10.945 16.353 8.820 1.00 41.11 C ATOM 338 O LYS A 25 11.916 15.654 9.109 1.00 11.41 O ATOM 339 CB LYS A 25 11.354 18.813 8.620 1.00 33.34 C ATOM 340 CG LYS A 25 12.641 19.509 8.214 1.00 21.21 C ATOM 341 CD LYS A 25 13.856 18.638 8.487 1.00 30.11 C ATOM 342 CE LYS A 25 13.989 18.315 9.967 1.00 33.54 C ATOM 343 NZ LYS A 25 13.786 19.519 10.819 1.00 43.53 N ATOM 0 H LYS A 25 9.748 18.595 6.643 1.00 72.23 H new ATOM 0 HA LYS A 25 11.928 17.319 7.185 1.00 31.52 H new ATOM 0 HB2 LYS A 25 10.518 19.496 8.469 1.00 33.34 H new ATOM 0 HB3 LYS A 25 11.393 18.588 9.686 1.00 33.34 H new ATOM 0 HG2 LYS A 25 12.602 19.759 7.154 1.00 21.21 H new ATOM 0 HG3 LYS A 25 12.735 20.448 8.759 1.00 21.21 H new ATOM 0 HD2 LYS A 25 13.777 17.712 7.917 1.00 30.11 H new ATOM 0 HD3 LYS A 25 14.756 19.148 8.143 1.00 30.11 H new ATOM 0 HE2 LYS A 25 13.260 17.551 10.239 1.00 33.54 H new ATOM 0 HE3 LYS A 25 14.977 17.896 10.160 1.00 33.54 H new ATOM 0 HZ1 LYS A 25 14.277 19.389 11.727 1.00 43.53 H new ATOM 0 HZ2 LYS A 25 14.169 20.356 10.335 1.00 43.53 H new ATOM 0 HZ3 LYS A 25 12.769 19.655 10.992 1.00 43.53 H new ATOM 357 N GLU A 26 9.730 16.148 9.320 1.00 44.43 N ATOM 358 CA GLU A 26 9.464 15.065 10.259 1.00 3.54 C ATOM 359 C GLU A 26 10.011 13.742 9.733 1.00 73.43 C ATOM 360 O GLU A 26 10.701 13.014 10.447 1.00 72.40 O ATOM 361 CB GLU A 26 7.961 14.943 10.518 1.00 61.31 C ATOM 362 CG GLU A 26 7.232 16.276 10.513 1.00 72.40 C ATOM 363 CD GLU A 26 5.836 16.179 11.098 1.00 41.12 C ATOM 364 OE1 GLU A 26 5.657 15.432 12.083 1.00 54.52 O ATOM 365 OE2 GLU A 26 4.924 16.849 10.571 1.00 53.21 O ATOM 0 H GLU A 26 8.915 16.717 9.090 1.00 44.43 H new ATOM 0 HA GLU A 26 9.969 15.299 11.196 1.00 3.54 H new ATOM 0 HB2 GLU A 26 7.522 14.295 9.759 1.00 61.31 H new ATOM 0 HB3 GLU A 26 7.805 14.457 11.481 1.00 61.31 H new ATOM 0 HG2 GLU A 26 7.810 17.004 11.081 1.00 72.40 H new ATOM 0 HG3 GLU A 26 7.168 16.647 9.490 1.00 72.40 H new ATOM 372 N CYS A 27 9.697 13.436 8.478 1.00 34.23 N ATOM 373 CA CYS A 27 10.154 12.200 7.855 1.00 50.05 C ATOM 374 C CYS A 27 10.934 12.492 6.576 1.00 2.51 C ATOM 375 O CYS A 27 11.640 11.629 6.057 1.00 62.35 O ATOM 376 CB CYS A 27 8.964 11.291 7.542 1.00 13.00 C ATOM 377 SG CYS A 27 8.175 10.565 9.015 1.00 4.23 S ATOM 0 H CYS A 27 9.128 14.028 7.873 1.00 34.23 H new ATOM 0 HA CYS A 27 10.816 11.692 8.557 1.00 50.05 H new ATOM 0 HB2 CYS A 27 8.219 11.863 6.989 1.00 13.00 H new ATOM 0 HB3 CYS A 27 9.298 10.486 6.888 1.00 13.00 H new ATOM 382 N MET A 28 10.801 13.716 6.075 1.00 1.22 N ATOM 383 CA MET A 28 11.495 14.123 4.859 1.00 53.14 C ATOM 384 C MET A 28 12.268 15.419 5.081 1.00 14.20 C ATOM 385 O MET A 28 11.690 16.484 5.300 1.00 45.51 O ATOM 386 CB MET A 28 10.497 14.301 3.712 1.00 20.14 C ATOM 387 CG MET A 28 11.038 13.861 2.362 1.00 61.51 C ATOM 388 SD MET A 28 11.046 12.068 2.168 1.00 22.10 S ATOM 389 CE MET A 28 10.881 11.919 0.391 1.00 71.12 C ATOM 0 H MET A 28 10.219 14.443 6.492 1.00 1.22 H new ATOM 0 HA MET A 28 12.205 13.338 4.596 1.00 53.14 H new ATOM 0 HB2 MET A 28 9.594 13.732 3.935 1.00 20.14 H new ATOM 0 HB3 MET A 28 10.207 15.350 3.653 1.00 20.14 H new ATOM 0 HG2 MET A 28 10.434 14.306 1.571 1.00 61.51 H new ATOM 0 HG3 MET A 28 12.053 14.240 2.240 1.00 61.51 H new ATOM 0 HE1 MET A 28 10.870 10.865 0.114 1.00 71.12 H new ATOM 0 HE2 MET A 28 9.950 12.388 0.071 1.00 71.12 H new ATOM 0 HE3 MET A 28 11.722 12.414 -0.095 1.00 71.12 H new ATOM 399 N PRO A 29 13.605 15.329 5.025 1.00 53.14 N ATOM 400 CA PRO A 29 14.485 16.485 5.217 1.00 11.43 C ATOM 401 C PRO A 29 14.405 17.474 4.059 1.00 13.33 C ATOM 402 O PRO A 29 14.864 18.611 4.168 1.00 24.02 O ATOM 403 CB PRO A 29 15.880 15.861 5.291 1.00 23.43 C ATOM 404 CG PRO A 29 15.763 14.581 4.537 1.00 41.41 C ATOM 405 CD PRO A 29 14.360 14.092 4.768 1.00 62.52 C ATOM 0 HA PRO A 29 14.213 17.061 6.102 1.00 11.43 H new ATOM 0 HB2 PRO A 29 16.630 16.515 4.847 1.00 23.43 H new ATOM 0 HB3 PRO A 29 16.181 15.686 6.324 1.00 23.43 H new ATOM 0 HG2 PRO A 29 15.953 14.735 3.475 1.00 41.41 H new ATOM 0 HG3 PRO A 29 16.493 13.852 4.889 1.00 41.41 H new ATOM 0 HD2 PRO A 29 13.973 13.558 3.900 1.00 62.52 H new ATOM 0 HD3 PRO A 29 14.308 13.406 5.614 1.00 62.52 H new ATOM 413 N SER A 30 13.818 17.034 2.951 1.00 52.22 N ATOM 414 CA SER A 30 13.681 17.880 1.771 1.00 15.10 C ATOM 415 C SER A 30 12.525 18.863 1.939 1.00 65.35 C ATOM 416 O SER A 30 11.914 19.293 0.960 1.00 1.11 O ATOM 417 CB SER A 30 13.458 17.021 0.525 1.00 53.23 C ATOM 418 OG SER A 30 14.083 17.596 -0.610 1.00 13.55 O ATOM 0 H SER A 30 13.430 16.097 2.845 1.00 52.22 H new ATOM 0 HA SER A 30 14.604 18.448 1.652 1.00 15.10 H new ATOM 0 HB2 SER A 30 13.854 16.020 0.694 1.00 53.23 H new ATOM 0 HB3 SER A 30 12.389 16.914 0.340 1.00 53.23 H new ATOM 0 HG SER A 30 13.927 17.027 -1.393 1.00 13.55 H new ATOM 424 N CYS A 31 12.232 19.214 3.186 1.00 32.40 N ATOM 425 CA CYS A 31 11.150 20.145 3.485 1.00 65.34 C ATOM 426 C CYS A 31 11.678 21.572 3.598 1.00 54.34 C ATOM 427 O CYS A 31 12.840 21.791 3.936 1.00 61.44 O ATOM 428 CB CYS A 31 10.449 19.744 4.784 1.00 54.23 C ATOM 429 SG CYS A 31 8.689 19.320 4.578 1.00 51.20 S ATOM 0 H CYS A 31 12.729 18.868 4.007 1.00 32.40 H new ATOM 0 HA CYS A 31 10.432 20.105 2.666 1.00 65.34 H new ATOM 0 HB2 CYS A 31 10.969 18.890 5.217 1.00 54.23 H new ATOM 0 HB3 CYS A 31 10.533 20.563 5.498 1.00 54.23 H new ATOM 434 N ASN A 32 10.813 22.541 3.312 1.00 21.32 N ATOM 435 CA ASN A 32 11.191 23.948 3.381 1.00 21.44 C ATOM 436 C ASN A 32 10.873 24.529 4.755 1.00 11.44 C ATOM 437 O ASN A 32 10.920 25.743 4.952 1.00 53.52 O ATOM 438 CB ASN A 32 10.466 24.746 2.297 1.00 54.15 C ATOM 439 CG ASN A 32 8.985 24.903 2.587 1.00 45.51 C ATOM 440 OD1 ASN A 32 8.430 24.206 3.436 1.00 65.10 O ATOM 441 ND2 ASN A 32 8.339 25.824 1.881 1.00 72.53 N ATOM 0 H ASN A 32 9.846 22.377 3.031 1.00 21.32 H new ATOM 0 HA ASN A 32 12.266 24.019 3.216 1.00 21.44 H new ATOM 0 HB2 ASN A 32 10.923 25.732 2.209 1.00 54.15 H new ATOM 0 HB3 ASN A 32 10.594 24.248 1.336 1.00 54.15 H new ATOM 0 HD21 ASN A 32 7.342 25.976 2.033 1.00 72.53 H new ATOM 0 HD22 ASN A 32 8.840 26.379 1.187 1.00 72.53 H new TER 448 ASN A 32