USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 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+ -120:sc= -1.03 (180deg=-2.79!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.3) USER MOD Single : A 17 ASN : amide:sc= -2.2 K(o=-2.2,f=-11!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.515 K(o=-0.51,f=-2!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -7.722 12.699 24.495 1.00 54.34 C HETATM 2 C3 2KT A 1 -8.381 11.593 24.563 1.00 23.34 C HETATM 3 C2 2KT A 1 -8.757 11.139 23.436 1.00 65.53 C HETATM 4 O3 2KT A 1 -9.786 11.543 22.891 1.00 53.54 O HETATM 5 C1 2KT A 1 -8.029 10.200 22.815 1.00 11.12 C HETATM 6 O1 2KT A 1 -7.024 9.778 23.387 1.00 23.31 O HETATM 0 H43 2KT A 1 -6.824 12.551 23.895 1.00 54.34 H new HETATM 0 H42 2KT A 1 -8.345 13.466 24.034 1.00 54.34 H new HETATM 0 H41 2KT A 1 -7.439 13.016 25.499 1.00 54.34 H new HETATM 0 H32 2KT A 1 -7.761 10.844 25.055 1.00 23.34 H new HETATM 0 H31 2KT A 1 -9.258 11.744 25.192 1.00 23.34 H new ATOM 12 N ILE A 2 -8.417 9.768 21.620 1.00 15.51 N ATOM 13 CA ILE A 2 -7.667 8.751 20.895 1.00 43.11 C ATOM 14 C ILE A 2 -6.234 9.205 20.635 1.00 13.45 C ATOM 15 O ILE A 2 -5.941 10.402 20.652 1.00 31.24 O ATOM 16 CB ILE A 2 -8.336 8.409 19.551 1.00 71.32 C ATOM 17 CG1 ILE A 2 -8.580 9.682 18.739 1.00 55.32 C ATOM 18 CG2 ILE A 2 -9.642 7.664 19.784 1.00 31.01 C ATOM 19 CD1 ILE A 2 -7.431 10.047 17.826 1.00 62.43 C ATOM 0 HA ILE A 2 -7.656 7.860 21.523 1.00 43.11 H new ATOM 0 HB ILE A 2 -7.667 7.762 18.984 1.00 71.32 H new ATOM 0 HG12 ILE A 2 -9.482 9.554 18.141 1.00 55.32 H new ATOM 0 HG13 ILE A 2 -8.766 10.510 19.424 1.00 55.32 H new ATOM 0 HG21 ILE A 2 -10.103 7.429 18.825 1.00 31.01 H new ATOM 0 HG22 ILE A 2 -9.442 6.740 20.326 1.00 31.01 H new ATOM 0 HG23 ILE A 2 -10.318 8.288 20.368 1.00 31.01 H new ATOM 0 HD11 ILE A 2 -7.674 10.960 17.282 1.00 62.43 H new ATOM 0 HD12 ILE A 2 -6.531 10.208 18.420 1.00 62.43 H new ATOM 0 HD13 ILE A 2 -7.258 9.237 17.117 1.00 62.43 H new HETATM 31 N DBB A 3 -5.353 8.249 20.396 1.00 73.24 N HETATM 32 CA DBB A 3 -3.953 8.541 20.139 1.00 51.33 C HETATM 33 C DBB A 3 -3.065 7.881 21.177 1.00 14.44 C HETATM 34 O DBB A 3 -1.867 7.699 20.957 1.00 53.14 O HETATM 35 CB DBB A 3 -3.541 8.066 18.730 1.00 63.31 C HETATM 36 CG DBB A 3 -4.543 8.615 17.715 1.00 45.24 C HETATM 0 HG3 DBB A 3 -5.541 8.246 17.953 1.00 45.24 H new HETATM 0 HG2 DBB A 3 -4.540 9.704 17.754 1.00 45.24 H new HETATM 0 HG1 DBB A 3 -4.264 8.287 16.714 1.00 45.24 H new HETATM 0 HB2 DBB A 3 -3.520 6.977 18.689 1.00 63.31 H new HETATM 0 HA DBB A 3 -3.826 9.622 20.199 1.00 51.33 H new ATOM 43 N LEU A 4 -3.650 7.540 22.320 1.00 22.14 N ATOM 44 CA LEU A 4 -2.901 6.917 23.406 1.00 1.14 C ATOM 45 C LEU A 4 -1.753 6.073 22.862 1.00 20.11 C ATOM 46 O LEU A 4 -1.966 5.238 21.977 1.00 41.43 O ATOM 47 CB LEU A 4 -3.828 6.049 24.259 1.00 22.11 C ATOM 48 CG LEU A 4 -4.682 6.790 25.288 1.00 34.43 C ATOM 49 CD1 LEU A 4 -5.770 7.597 24.597 1.00 33.31 C ATOM 50 CD2 LEU A 4 -5.292 5.809 26.280 1.00 4.42 C ATOM 0 H LEU A 4 -4.640 7.684 22.519 1.00 22.14 H new ATOM 0 HA LEU A 4 -2.482 7.709 24.027 1.00 1.14 H new ATOM 0 HB2 LEU A 4 -4.493 5.499 23.593 1.00 22.11 H new ATOM 0 HB3 LEU A 4 -3.221 5.311 24.784 1.00 22.11 H new ATOM 0 HG LEU A 4 -4.040 7.479 25.836 1.00 34.43 H new ATOM 0 HD11 LEU A 4 -6.368 8.118 25.345 1.00 33.31 H new ATOM 0 HD12 LEU A 4 -5.313 8.325 23.927 1.00 33.31 H new ATOM 0 HD13 LEU A 4 -6.410 6.928 24.023 1.00 33.31 H new ATOM 0 HD21 LEU A 4 -5.897 6.354 27.005 1.00 4.42 H new ATOM 0 HD22 LEU A 4 -5.920 5.096 25.747 1.00 4.42 H new ATOM 0 HD23 LEU A 4 -4.496 5.275 26.799 1.00 4.42 H new HETATM 62 N DHA A 5 -0.555 6.296 23.397 1.00 45.55 N HETATM 63 CA DHA A 5 0.548 5.593 22.987 1.00 63.23 C HETATM 64 CB DHA A 5 0.594 4.265 23.150 1.00 41.42 C HETATM 65 C DHA A 5 1.651 6.273 22.425 1.00 62.34 C HETATM 66 O DHA A 5 2.476 6.853 23.139 1.00 51.05 O HETATM 0 HB2 DHA A 5 1.471 3.706 22.824 1.00 41.42 H new HETATM 0 HB1 DHA A 5 -0.246 3.743 23.609 1.00 41.42 H new HETATM 70 N DBU A 6 1.679 6.316 21.098 1.00 43.23 N HETATM 71 CA DBU A 6 2.675 7.003 20.468 1.00 32.44 C HETATM 72 CB DBU A 6 3.941 6.559 20.512 1.00 31.21 C HETATM 73 CG DBU A 6 4.244 5.295 21.262 1.00 22.03 C HETATM 74 C DBU A 6 2.341 8.280 19.719 1.00 11.41 C HETATM 75 O DBU A 6 3.218 8.945 19.166 1.00 74.23 O HETATM 0 HG3 DBU A 6 3.961 5.416 22.308 1.00 22.03 H new HETATM 0 HG2 DBU A 6 3.681 4.470 20.827 1.00 22.03 H new HETATM 0 HG1 DBU A 6 5.311 5.080 21.197 1.00 22.03 H new HETATM 0 HB DBU A 6 4.737 7.109 20.010 1.00 31.21 H new ATOM 81 N CYS A 7 1.053 8.605 19.677 1.00 1.10 N ATOM 82 CA CYS A 7 0.585 9.786 18.962 1.00 13.45 C ATOM 83 C CYS A 7 1.219 11.053 19.530 1.00 21.34 C ATOM 84 O CYS A 7 1.635 11.939 18.785 1.00 60.02 O ATOM 85 CB CYS A 7 -0.940 9.886 19.043 1.00 1.05 C ATOM 86 SG CYS A 7 -1.818 8.488 18.274 1.00 73.10 S ATOM 0 H CYS A 7 0.315 8.067 20.130 1.00 1.10 H new ATOM 0 HA CYS A 7 0.882 9.689 17.918 1.00 13.45 H new ATOM 0 HB2 CYS A 7 -1.234 9.954 20.090 1.00 1.05 H new ATOM 0 HB3 CYS A 7 -1.259 10.811 18.562 1.00 1.05 H new ATOM 91 N ALA A 8 1.289 11.130 20.855 1.00 25.43 N ATOM 92 CA ALA A 8 1.875 12.285 21.523 1.00 12.34 C ATOM 93 C ALA A 8 3.393 12.289 21.385 1.00 64.32 C ATOM 94 O ALA A 8 4.060 13.247 21.777 1.00 15.13 O ATOM 95 CB ALA A 8 1.477 12.304 22.992 1.00 72.42 C ATOM 0 H ALA A 8 0.947 10.406 21.487 1.00 25.43 H new ATOM 0 HA ALA A 8 1.491 13.184 21.042 1.00 12.34 H new ATOM 0 HB1 ALA A 8 1.922 13.172 23.478 1.00 72.42 H new ATOM 0 HB2 ALA A 8 0.391 12.359 23.074 1.00 72.42 H new ATOM 0 HB3 ALA A 8 1.832 11.395 23.477 1.00 72.42 H new ATOM 101 N ILE A 9 3.934 11.212 20.826 1.00 62.45 N ATOM 102 CA ILE A 9 5.374 11.092 20.635 1.00 23.34 C ATOM 103 C ILE A 9 5.779 11.505 19.224 1.00 31.14 C ATOM 104 O ILE A 9 6.721 12.277 19.037 1.00 34.55 O ATOM 105 CB ILE A 9 5.859 9.653 20.896 1.00 53.13 C ATOM 106 CG1 ILE A 9 5.385 9.173 22.269 1.00 73.31 C ATOM 107 CG2 ILE A 9 7.375 9.579 20.797 1.00 60.32 C ATOM 108 CD1 ILE A 9 6.082 7.917 22.744 1.00 41.14 C ATOM 0 H ILE A 9 3.397 10.410 20.497 1.00 62.45 H new ATOM 0 HA ILE A 9 5.844 11.762 21.355 1.00 23.34 H new ATOM 0 HB ILE A 9 5.433 8.998 20.136 1.00 53.13 H new ATOM 0 HG12 ILE A 9 5.547 9.967 22.998 1.00 73.31 H new ATOM 0 HG13 ILE A 9 4.311 8.990 22.230 1.00 73.31 H new ATOM 0 HG21 ILE A 9 7.702 8.556 20.984 1.00 60.32 H new ATOM 0 HG22 ILE A 9 7.690 9.884 19.799 1.00 60.32 H new ATOM 0 HG23 ILE A 9 7.821 10.244 21.537 1.00 60.32 H new ATOM 0 HD11 ILE A 9 5.696 7.635 23.724 1.00 41.14 H new ATOM 0 HD12 ILE A 9 5.899 7.109 22.036 1.00 41.14 H new ATOM 0 HD13 ILE A 9 7.154 8.101 22.816 1.00 41.14 H new ATOM 120 N LEU A 10 5.060 10.988 18.234 1.00 64.02 N ATOM 121 CA LEU A 10 5.343 11.304 16.838 1.00 53.40 C ATOM 122 C LEU A 10 4.435 12.425 16.339 1.00 24.33 C ATOM 123 O LEU A 10 4.258 12.610 15.134 1.00 3.11 O ATOM 124 CB LEU A 10 5.163 10.061 15.966 1.00 34.40 C ATOM 125 CG LEU A 10 6.288 9.768 14.973 1.00 1.22 C ATOM 126 CD1 LEU A 10 6.349 8.282 14.658 1.00 70.31 C ATOM 127 CD2 LEU A 10 6.099 10.578 13.699 1.00 41.21 C ATOM 0 H LEU A 10 4.277 10.349 18.372 1.00 64.02 H new ATOM 0 HA LEU A 10 6.377 11.641 16.770 1.00 53.40 H new ATOM 0 HB2 LEU A 10 5.049 9.197 16.620 1.00 34.40 H new ATOM 0 HB3 LEU A 10 4.232 10.164 15.409 1.00 34.40 H new ATOM 0 HG LEU A 10 7.234 10.060 15.429 1.00 1.22 H new ATOM 0 HD11 LEU A 10 7.156 8.093 13.950 1.00 70.31 H new ATOM 0 HD12 LEU A 10 6.533 7.723 15.575 1.00 70.31 H new ATOM 0 HD13 LEU A 10 5.402 7.963 14.223 1.00 70.31 H new ATOM 0 HD21 LEU A 10 6.909 10.357 13.004 1.00 41.21 H new ATOM 0 HD22 LEU A 10 5.145 10.317 13.240 1.00 41.21 H new ATOM 0 HD23 LEU A 10 6.107 11.641 13.939 1.00 41.21 H new HETATM 139 N DAL A 11 3.864 13.171 17.270 1.00 62.13 N HETATM 140 CA DAL A 11 2.975 14.268 16.926 1.00 75.14 C HETATM 141 CB DAL A 11 1.828 13.757 16.058 1.00 1.43 C HETATM 142 C DAL A 11 3.724 15.377 16.189 1.00 1.32 C HETATM 143 O DAL A 11 4.399 15.133 15.189 1.00 4.20 O HETATM 0 HB2 DAL A 11 1.267 12.999 16.605 1.00 1.43 H new HETATM 0 HA DAL A 11 2.576 14.682 17.852 1.00 75.14 H new ATOM 148 N LYS A 12 3.595 16.600 16.692 1.00 14.24 N ATOM 149 CA LYS A 12 4.254 17.751 16.087 1.00 54.25 C ATOM 150 C LYS A 12 4.067 17.750 14.573 1.00 40.34 C ATOM 151 O LYS A 12 5.024 17.854 13.805 1.00 21.21 O ATOM 152 CB LYS A 12 5.746 17.748 16.427 1.00 15.42 C ATOM 153 CG LYS A 12 6.436 16.430 16.125 1.00 31.55 C ATOM 154 CD LYS A 12 7.922 16.495 16.434 1.00 23.31 C ATOM 155 CE LYS A 12 8.600 17.626 15.676 1.00 52.00 C ATOM 156 NZ LYS A 12 8.545 18.909 16.429 1.00 3.34 N ATOM 0 H LYS A 12 3.039 16.820 17.519 1.00 14.24 H new ATOM 0 HA LYS A 12 3.798 18.654 16.492 1.00 54.25 H new ATOM 0 HB2 LYS A 12 6.239 18.543 15.868 1.00 15.42 H new ATOM 0 HB3 LYS A 12 5.869 17.979 17.485 1.00 15.42 H new ATOM 0 HG2 LYS A 12 5.976 15.635 16.711 1.00 31.55 H new ATOM 0 HG3 LYS A 12 6.293 16.175 15.075 1.00 31.55 H new ATOM 0 HD2 LYS A 12 8.066 16.636 17.505 1.00 23.31 H new ATOM 0 HD3 LYS A 12 8.391 15.547 16.171 1.00 23.31 H new ATOM 0 HE2 LYS A 12 9.640 17.362 15.484 1.00 52.00 H new ATOM 0 HE3 LYS A 12 8.119 17.753 14.706 1.00 52.00 H new ATOM 0 HZ1 LYS A 12 8.038 19.621 15.865 1.00 3.34 H new ATOM 0 HZ2 LYS A 12 8.047 18.762 17.330 1.00 3.34 H new ATOM 0 HZ3 LYS A 12 9.512 19.242 16.618 1.00 3.34 H new ATOM 170 N PRO A 13 2.806 17.632 14.131 1.00 41.20 N ATOM 171 CA PRO A 13 2.465 17.617 12.705 1.00 12.34 C ATOM 172 C PRO A 13 2.673 18.976 12.045 1.00 15.13 C ATOM 173 O PRO A 13 3.354 19.845 12.591 1.00 15.32 O ATOM 174 CB PRO A 13 0.981 17.241 12.700 1.00 51.42 C ATOM 175 CG PRO A 13 0.473 17.684 14.029 1.00 62.52 C ATOM 176 CD PRO A 13 1.616 17.505 14.989 1.00 23.32 C ATOM 0 HA PRO A 13 3.095 16.929 12.142 1.00 12.34 H new ATOM 0 HB2 PRO A 13 0.450 17.737 11.888 1.00 51.42 H new ATOM 0 HB3 PRO A 13 0.845 16.168 12.562 1.00 51.42 H new ATOM 0 HG2 PRO A 13 0.150 18.725 13.996 1.00 62.52 H new ATOM 0 HG3 PRO A 13 -0.390 17.092 14.334 1.00 62.52 H new ATOM 0 HD2 PRO A 13 1.604 18.262 15.774 1.00 23.32 H new ATOM 0 HD3 PRO A 13 1.578 16.534 15.482 1.00 23.32 H new ATOM 184 N LEU A 14 2.082 19.153 10.869 1.00 51.52 N ATOM 185 CA LEU A 14 2.202 20.408 10.134 1.00 72.01 C ATOM 186 C LEU A 14 1.661 21.574 10.955 1.00 33.00 C ATOM 187 O LEU A 14 1.479 21.462 12.167 1.00 61.24 O ATOM 188 CB LEU A 14 1.453 20.316 8.803 1.00 22.21 C ATOM 189 CG LEU A 14 2.275 20.615 7.549 1.00 53.43 C ATOM 190 CD1 LEU A 14 2.941 21.978 7.660 1.00 62.11 C ATOM 191 CD2 LEU A 14 3.315 19.528 7.320 1.00 55.12 C ATOM 0 H LEU A 14 1.515 18.444 10.404 1.00 51.52 H new ATOM 0 HA LEU A 14 3.259 20.586 9.938 1.00 72.01 H new ATOM 0 HB2 LEU A 14 1.039 19.312 8.711 1.00 22.21 H new ATOM 0 HB3 LEU A 14 0.611 21.007 8.834 1.00 22.21 H new ATOM 0 HG LEU A 14 1.602 20.631 6.692 1.00 53.43 H new ATOM 0 HD11 LEU A 14 3.522 22.174 6.759 1.00 62.11 H new ATOM 0 HD12 LEU A 14 2.178 22.748 7.774 1.00 62.11 H new ATOM 0 HD13 LEU A 14 3.602 21.991 8.527 1.00 62.11 H new ATOM 0 HD21 LEU A 14 3.890 19.758 6.423 1.00 55.12 H new ATOM 0 HD22 LEU A 14 3.985 19.479 8.178 1.00 55.12 H new ATOM 0 HD23 LEU A 14 2.816 18.567 7.194 1.00 55.12 H new ATOM 203 N GLY A 15 1.403 22.694 10.286 1.00 60.45 N ATOM 204 CA GLY A 15 0.883 23.864 10.969 1.00 61.51 C ATOM 205 C GLY A 15 -0.519 24.223 10.518 1.00 44.21 C ATOM 206 O GLY A 15 -1.189 25.041 11.146 1.00 32.13 O ATOM 0 H GLY A 15 1.545 22.812 9.283 1.00 60.45 H new ATOM 0 HA2 GLY A 15 0.880 23.682 12.044 1.00 61.51 H new ATOM 0 HA3 GLY A 15 1.547 24.710 10.790 1.00 61.51 H new ATOM 210 N ASN A 16 -0.962 23.612 9.424 1.00 22.22 N ATOM 211 CA ASN A 16 -2.293 23.874 8.888 1.00 45.10 C ATOM 212 C ASN A 16 -2.934 22.590 8.371 1.00 23.34 C ATOM 213 O ASN A 16 -3.313 22.499 7.205 1.00 52.22 O ATOM 214 CB ASN A 16 -2.217 24.908 7.763 1.00 50.03 C ATOM 215 CG ASN A 16 -3.530 25.640 7.561 1.00 3.34 C ATOM 216 OD1 ASN A 16 -4.558 25.027 7.277 1.00 73.41 O ATOM 217 ND2 ASN A 16 -3.499 26.960 7.708 1.00 34.33 N ATOM 0 H ASN A 16 -0.419 22.932 8.891 1.00 22.22 H new ATOM 0 HA ASN A 16 -2.911 24.268 9.694 1.00 45.10 H new ATOM 0 HB2 ASN A 16 -1.433 25.630 7.989 1.00 50.03 H new ATOM 0 HB3 ASN A 16 -1.935 24.411 6.835 1.00 50.03 H new ATOM 0 HD21 ASN A 16 -4.351 27.507 7.585 1.00 34.33 H new ATOM 0 HD22 ASN A 16 -2.623 27.426 7.944 1.00 34.33 H new ATOM 224 N ASN A 17 -3.051 21.599 9.249 1.00 34.15 N ATOM 225 CA ASN A 17 -3.647 20.319 8.882 1.00 2.15 C ATOM 226 C ASN A 17 -3.731 19.392 10.091 1.00 32.21 C ATOM 227 O ASN A 17 -2.738 19.158 10.778 1.00 3.20 O ATOM 228 CB ASN A 17 -2.832 19.654 7.771 1.00 32.02 C ATOM 229 CG ASN A 17 -3.343 18.267 7.431 1.00 4.11 C ATOM 230 OD1 ASN A 17 -4.496 17.934 7.703 1.00 53.21 O ATOM 231 ND2 ASN A 17 -2.483 17.450 6.833 1.00 2.44 N ATOM 0 H ASN A 17 -2.741 21.657 10.219 1.00 34.15 H new ATOM 0 HA ASN A 17 -4.658 20.507 8.520 1.00 2.15 H new ATOM 0 HB2 ASN A 17 -2.862 20.279 6.878 1.00 32.02 H new ATOM 0 HB3 ASN A 17 -1.788 19.589 8.079 1.00 32.02 H new ATOM 0 HD21 ASN A 17 -2.769 16.504 6.580 1.00 2.44 H new ATOM 0 HD22 ASN A 17 -1.536 17.769 6.626 1.00 2.44 H new ATOM 238 N GLY A 18 -4.926 18.865 10.344 1.00 3.32 N ATOM 239 CA GLY A 18 -5.118 17.969 11.469 1.00 11.34 C ATOM 240 C GLY A 18 -4.996 16.510 11.076 1.00 11.42 C ATOM 241 O GLY A 18 -5.316 15.619 11.863 1.00 4.35 O ATOM 0 H GLY A 18 -5.764 19.043 9.790 1.00 3.32 H new ATOM 0 HA2 GLY A 18 -4.383 18.197 12.241 1.00 11.34 H new ATOM 0 HA3 GLY A 18 -6.102 18.144 11.905 1.00 11.34 H new ATOM 245 N TYR A 19 -4.534 16.265 9.855 1.00 15.21 N ATOM 246 CA TYR A 19 -4.375 14.904 9.357 1.00 12.12 C ATOM 247 C TYR A 19 -3.301 14.159 10.144 1.00 71.44 C ATOM 248 O TYR A 19 -2.763 14.674 11.124 1.00 24.23 O ATOM 249 CB TYR A 19 -4.015 14.921 7.871 1.00 51.23 C ATOM 250 CG TYR A 19 -4.422 13.665 7.135 1.00 61.43 C ATOM 251 CD1 TYR A 19 -5.697 13.132 7.281 1.00 0.24 C ATOM 252 CD2 TYR A 19 -3.531 13.009 6.293 1.00 13.35 C ATOM 253 CE1 TYR A 19 -6.073 11.984 6.612 1.00 60.05 C ATOM 254 CE2 TYR A 19 -3.899 11.862 5.619 1.00 71.55 C ATOM 255 CZ TYR A 19 -5.171 11.353 5.781 1.00 62.41 C ATOM 256 OH TYR A 19 -5.541 10.209 5.111 1.00 25.34 O ATOM 0 H TYR A 19 -4.263 16.991 9.192 1.00 15.21 H new ATOM 0 HA TYR A 19 -5.323 14.383 9.488 1.00 12.12 H new ATOM 0 HB2 TYR A 19 -4.494 15.779 7.400 1.00 51.23 H new ATOM 0 HB3 TYR A 19 -2.939 15.060 7.768 1.00 51.23 H new ATOM 0 HD1 TYR A 19 -6.407 13.624 7.929 1.00 0.24 H new ATOM 0 HD2 TYR A 19 -2.534 13.404 6.164 1.00 13.35 H new ATOM 0 HE1 TYR A 19 -7.068 11.583 6.739 1.00 60.05 H new ATOM 0 HE2 TYR A 19 -3.195 11.365 4.968 1.00 71.55 H new ATOM 0 HH TYR A 19 -4.790 9.891 4.567 1.00 25.34 H new ATOM 266 N LEU A 20 -2.994 12.943 9.706 1.00 60.50 N ATOM 267 CA LEU A 20 -1.983 12.124 10.367 1.00 15.01 C ATOM 268 C LEU A 20 -0.694 12.912 10.573 1.00 63.02 C ATOM 269 O LEU A 20 -0.502 13.975 9.981 1.00 22.23 O ATOM 270 CB LEU A 20 -1.700 10.866 9.545 1.00 72.32 C ATOM 271 CG LEU A 20 -1.322 11.092 8.081 1.00 72.35 C ATOM 272 CD1 LEU A 20 0.155 11.431 7.957 1.00 62.43 C ATOM 273 CD2 LEU A 20 -1.662 9.865 7.247 1.00 64.24 C ATOM 0 H LEU A 20 -3.430 12.502 8.896 1.00 60.50 H new ATOM 0 HA LEU A 20 -2.369 11.832 11.344 1.00 15.01 H new ATOM 0 HB2 LEU A 20 -0.892 10.315 10.027 1.00 72.32 H new ATOM 0 HB3 LEU A 20 -2.584 10.229 9.577 1.00 72.32 H new ATOM 0 HG LEU A 20 -1.900 11.935 7.702 1.00 72.35 H new ATOM 0 HD11 LEU A 20 0.405 11.588 6.908 1.00 62.43 H new ATOM 0 HD12 LEU A 20 0.369 12.339 8.521 1.00 62.43 H new ATOM 0 HD13 LEU A 20 0.751 10.609 8.353 1.00 62.43 H new ATOM 0 HD21 LEU A 20 -1.386 10.044 6.208 1.00 64.24 H new ATOM 0 HD22 LEU A 20 -1.112 9.004 7.626 1.00 64.24 H new ATOM 0 HD23 LEU A 20 -2.732 9.668 7.310 1.00 64.24 H new ATOM 285 N CYS A 21 0.189 12.383 11.414 1.00 51.15 N ATOM 286 CA CYS A 21 1.462 13.035 11.697 1.00 71.14 C ATOM 287 C CYS A 21 2.507 12.666 10.647 1.00 11.35 C ATOM 288 O CYS A 21 2.181 12.079 9.615 1.00 45.03 O ATOM 289 CB CYS A 21 1.961 12.643 13.089 1.00 52.21 C ATOM 290 SG CYS A 21 2.046 14.031 14.266 1.00 51.01 S ATOM 0 H CYS A 21 0.046 11.504 11.911 1.00 51.15 H new ATOM 0 HA CYS A 21 1.305 14.113 11.665 1.00 71.14 H new ATOM 0 HB2 CYS A 21 1.303 11.875 13.496 1.00 52.21 H new ATOM 0 HB3 CYS A 21 2.952 12.198 12.996 1.00 52.21 H new HETATM 295 N DBB A 22 3.754 13.013 10.919 1.00 12.13 N HETATM 296 CA DBB A 22 4.846 12.730 10.004 1.00 44.43 C HETATM 297 C DBB A 22 4.551 13.287 8.624 1.00 54.25 C HETATM 298 O DBB A 22 4.364 12.534 7.668 1.00 21.41 O HETATM 299 CB DBB A 22 6.171 13.324 10.527 1.00 40.10 C HETATM 300 CG DBB A 22 6.230 13.129 12.042 1.00 45.41 C HETATM 0 HG3 DBB A 22 5.386 13.639 12.508 1.00 45.41 H new HETATM 0 HG2 DBB A 22 6.184 12.065 12.274 1.00 45.41 H new HETATM 0 HG1 DBB A 22 7.162 13.544 12.426 1.00 45.41 H new HETATM 0 HB2 DBB A 22 6.234 14.384 10.279 1.00 40.10 H new HETATM 0 HA DBB A 22 4.946 11.647 9.936 1.00 44.43 H new ATOM 307 N VAL A 23 4.489 14.611 8.523 1.00 13.30 N ATOM 308 CA VAL A 23 4.193 15.269 7.256 1.00 75.22 C ATOM 309 C VAL A 23 4.954 16.583 7.127 1.00 24.04 C ATOM 310 O VAL A 23 5.155 17.293 8.114 1.00 23.40 O ATOM 311 CB VAL A 23 2.685 15.545 7.106 1.00 52.40 C ATOM 312 CG1 VAL A 23 2.344 15.878 5.661 1.00 33.34 C ATOM 313 CG2 VAL A 23 1.874 14.354 7.593 1.00 11.14 C ATOM 0 H VAL A 23 4.640 15.249 9.304 1.00 13.30 H new ATOM 0 HA VAL A 23 4.511 14.590 6.465 1.00 75.22 H new ATOM 0 HB VAL A 23 2.428 16.406 7.723 1.00 52.40 H new ATOM 0 HG11 VAL A 23 1.275 16.070 5.574 1.00 33.34 H new ATOM 0 HG12 VAL A 23 2.898 16.764 5.351 1.00 33.34 H new ATOM 0 HG13 VAL A 23 2.615 15.039 5.021 1.00 33.34 H new ATOM 0 HG21 VAL A 23 0.811 14.567 7.480 1.00 11.14 H new ATOM 0 HG22 VAL A 23 2.132 13.473 7.005 1.00 11.14 H new ATOM 0 HG23 VAL A 23 2.097 14.167 8.644 1.00 11.14 H new HETATM 323 N DBB A 24 5.373 16.898 5.913 1.00 13.51 N HETATM 324 CA DBB A 24 6.118 18.118 5.650 1.00 15.44 C HETATM 325 C DBB A 24 7.558 17.979 6.105 1.00 64.51 C HETATM 326 O DBB A 24 7.945 16.953 6.666 1.00 73.23 O HETATM 327 CB DBB A 24 6.082 18.473 4.149 1.00 71.10 C HETATM 328 CG DBB A 24 4.774 17.951 3.553 1.00 4.14 C HETATM 0 HG3 DBB A 24 4.723 16.869 3.679 1.00 4.14 H new HETATM 0 HG2 DBB A 24 3.931 18.416 4.063 1.00 4.14 H new HETATM 0 HG1 DBB A 24 4.735 18.195 2.491 1.00 4.14 H new HETATM 0 HB2 DBB A 24 6.935 18.029 3.635 1.00 71.10 H new HETATM 0 HA DBB A 24 5.644 18.921 6.214 1.00 15.44 H new ATOM 335 N LYS A 25 8.360 19.006 5.845 1.00 25.51 N ATOM 336 CA LYS A 25 9.771 18.987 6.213 1.00 43.30 C ATOM 337 C LYS A 25 10.016 18.041 7.384 1.00 60.21 C ATOM 338 O LYS A 25 11.055 17.386 7.457 1.00 60.34 O ATOM 339 CB LYS A 25 10.243 20.397 6.576 1.00 42.13 C ATOM 340 CG LYS A 25 11.262 20.967 5.604 1.00 71.54 C ATOM 341 CD LYS A 25 11.083 22.464 5.422 1.00 12.40 C ATOM 342 CE LYS A 25 12.157 23.248 6.161 1.00 32.10 C ATOM 343 NZ LYS A 25 11.990 23.161 7.638 1.00 34.52 N ATOM 0 H LYS A 25 8.057 19.862 5.381 1.00 25.51 H new ATOM 0 HA LYS A 25 10.340 18.629 5.355 1.00 43.30 H new ATOM 0 HB2 LYS A 25 9.380 21.061 6.615 1.00 42.13 H new ATOM 0 HB3 LYS A 25 10.677 20.380 7.576 1.00 42.13 H new ATOM 0 HG2 LYS A 25 12.268 20.762 5.969 1.00 71.54 H new ATOM 0 HG3 LYS A 25 11.165 20.468 4.640 1.00 71.54 H new ATOM 0 HD2 LYS A 25 11.118 22.709 4.361 1.00 12.40 H new ATOM 0 HD3 LYS A 25 10.099 22.761 5.786 1.00 12.40 H new ATOM 0 HE2 LYS A 25 13.140 22.867 5.884 1.00 32.10 H new ATOM 0 HE3 LYS A 25 12.121 24.293 5.852 1.00 32.10 H new ATOM 0 HZ1 LYS A 25 12.741 23.708 8.105 1.00 34.52 H new ATOM 0 HZ2 LYS A 25 11.062 23.547 7.906 1.00 34.52 H new ATOM 0 HZ3 LYS A 25 12.050 22.166 7.936 1.00 34.52 H new ATOM 357 N GLU A 26 9.052 17.974 8.297 1.00 72.04 N ATOM 358 CA GLU A 26 9.164 17.107 9.463 1.00 21.53 C ATOM 359 C GLU A 26 9.552 15.689 9.052 1.00 13.00 C ATOM 360 O GLU A 26 10.472 15.096 9.616 1.00 13.14 O ATOM 361 CB GLU A 26 7.844 17.082 10.237 1.00 23.11 C ATOM 362 CG GLU A 26 7.136 18.426 10.275 1.00 72.51 C ATOM 363 CD GLU A 26 6.554 18.740 11.640 1.00 42.15 C ATOM 364 OE1 GLU A 26 7.088 18.225 12.644 1.00 31.13 O ATOM 365 OE2 GLU A 26 5.566 19.501 11.703 1.00 70.31 O ATOM 0 H GLU A 26 8.185 18.510 8.251 1.00 72.04 H new ATOM 0 HA GLU A 26 9.947 17.507 10.107 1.00 21.53 H new ATOM 0 HB2 GLU A 26 7.181 16.344 9.785 1.00 23.11 H new ATOM 0 HB3 GLU A 26 8.037 16.753 11.258 1.00 23.11 H new ATOM 0 HG2 GLU A 26 7.839 19.211 9.994 1.00 72.51 H new ATOM 0 HG3 GLU A 26 6.337 18.433 9.533 1.00 72.51 H new ATOM 372 N CYS A 27 8.843 15.151 8.065 1.00 31.01 N ATOM 373 CA CYS A 27 9.110 13.803 7.578 1.00 42.45 C ATOM 374 C CYS A 27 9.359 13.809 6.072 1.00 3.00 C ATOM 375 O CYS A 27 9.840 12.826 5.509 1.00 51.25 O ATOM 376 CB CYS A 27 7.938 12.877 7.908 1.00 4.02 C ATOM 377 SG CYS A 27 7.646 12.656 9.693 1.00 72.04 S ATOM 0 H CYS A 27 8.079 15.628 7.587 1.00 31.01 H new ATOM 0 HA CYS A 27 10.007 13.434 8.076 1.00 42.45 H new ATOM 0 HB2 CYS A 27 7.033 13.276 7.449 1.00 4.02 H new ATOM 0 HB3 CYS A 27 8.121 11.902 7.457 1.00 4.02 H new ATOM 382 N MET A 28 9.029 14.923 5.427 1.00 11.35 N ATOM 383 CA MET A 28 9.218 15.058 3.988 1.00 61.43 C ATOM 384 C MET A 28 9.983 16.335 3.657 1.00 54.53 C ATOM 385 O MET A 28 9.499 17.448 3.866 1.00 41.33 O ATOM 386 CB MET A 28 7.866 15.058 3.272 1.00 40.41 C ATOM 387 CG MET A 28 6.802 14.238 3.983 1.00 52.04 C ATOM 388 SD MET A 28 5.289 14.074 3.014 1.00 5.24 S ATOM 389 CE MET A 28 5.484 12.418 2.361 1.00 53.03 C ATOM 0 H MET A 28 8.629 15.746 5.879 1.00 11.35 H new ATOM 0 HA MET A 28 9.803 14.206 3.642 1.00 61.43 H new ATOM 0 HB2 MET A 28 7.516 16.086 3.174 1.00 40.41 H new ATOM 0 HB3 MET A 28 7.999 14.669 2.263 1.00 40.41 H new ATOM 0 HG2 MET A 28 7.198 13.246 4.201 1.00 52.04 H new ATOM 0 HG3 MET A 28 6.568 14.705 4.940 1.00 52.04 H new ATOM 0 HE1 MET A 28 4.625 12.169 1.738 1.00 53.03 H new ATOM 0 HE2 MET A 28 6.393 12.368 1.762 1.00 53.03 H new ATOM 0 HE3 MET A 28 5.553 11.708 3.185 1.00 53.03 H new ATOM 399 N PRO A 29 11.205 16.175 3.128 1.00 31.13 N ATOM 400 CA PRO A 29 12.062 17.305 2.757 1.00 15.12 C ATOM 401 C PRO A 29 11.530 18.062 1.545 1.00 52.10 C ATOM 402 O PRO A 29 11.983 19.166 1.243 1.00 71.02 O ATOM 403 CB PRO A 29 13.401 16.642 2.428 1.00 61.31 C ATOM 404 CG PRO A 29 13.047 15.251 2.030 1.00 61.54 C ATOM 405 CD PRO A 29 11.845 14.878 2.852 1.00 74.32 C ATOM 0 HA PRO A 29 12.123 18.048 3.552 1.00 15.12 H new ATOM 0 HB2 PRO A 29 13.915 17.166 1.622 1.00 61.31 H new ATOM 0 HB3 PRO A 29 14.069 16.650 3.289 1.00 61.31 H new ATOM 0 HG2 PRO A 29 12.824 15.195 0.965 1.00 61.54 H new ATOM 0 HG3 PRO A 29 13.876 14.568 2.218 1.00 61.54 H new ATOM 0 HD2 PRO A 29 11.178 14.209 2.308 1.00 74.32 H new ATOM 0 HD3 PRO A 29 12.130 14.367 3.771 1.00 74.32 H new ATOM 413 N SER A 30 10.566 17.462 0.854 1.00 32.32 N ATOM 414 CA SER A 30 9.975 18.078 -0.328 1.00 15.35 C ATOM 415 C SER A 30 8.955 19.143 0.067 1.00 22.54 C ATOM 416 O SER A 30 8.005 19.412 -0.668 1.00 33.13 O ATOM 417 CB SER A 30 9.307 17.016 -1.203 1.00 14.11 C ATOM 418 OG SER A 30 9.260 17.428 -2.558 1.00 72.30 O ATOM 0 H SER A 30 10.178 16.550 1.093 1.00 32.32 H new ATOM 0 HA SER A 30 10.773 18.556 -0.896 1.00 15.35 H new ATOM 0 HB2 SER A 30 9.855 16.077 -1.124 1.00 14.11 H new ATOM 0 HB3 SER A 30 8.296 16.826 -0.842 1.00 14.11 H new ATOM 0 HG SER A 30 8.830 16.732 -3.097 1.00 72.30 H new ATOM 424 N CYS A 31 9.160 19.745 1.234 1.00 21.10 N ATOM 425 CA CYS A 31 8.260 20.780 1.729 1.00 24.54 C ATOM 426 C CYS A 31 8.792 22.170 1.392 1.00 21.44 C ATOM 427 O CYS A 31 9.979 22.448 1.559 1.00 53.44 O ATOM 428 CB CYS A 31 8.078 20.644 3.242 1.00 13.33 C ATOM 429 SG CYS A 31 6.369 20.275 3.755 1.00 50.41 S ATOM 0 H CYS A 31 9.942 19.534 1.854 1.00 21.10 H new ATOM 0 HA CYS A 31 7.294 20.652 1.240 1.00 24.54 H new ATOM 0 HB2 CYS A 31 8.734 19.854 3.607 1.00 13.33 H new ATOM 0 HB3 CYS A 31 8.398 21.570 3.720 1.00 13.33 H new ATOM 434 N ASN A 32 7.904 23.038 0.918 1.00 24.22 N ATOM 435 CA ASN A 32 8.284 24.399 0.557 1.00 31.15 C ATOM 436 C ASN A 32 7.094 25.346 0.678 1.00 75.42 C ATOM 437 O ASN A 32 6.196 25.130 1.492 1.00 25.43 O ATOM 438 CB ASN A 32 8.837 24.435 -0.869 1.00 13.43 C ATOM 439 CG ASN A 32 8.970 25.849 -1.401 1.00 4.20 C ATOM 440 OD1 ASN A 32 7.974 26.512 -1.692 1.00 23.34 O ATOM 441 ND2 ASN A 32 10.206 26.318 -1.531 1.00 61.33 N ATOM 0 H ASN A 32 6.917 22.823 0.775 1.00 24.22 H new ATOM 0 HA ASN A 32 9.060 24.729 1.248 1.00 31.15 H new ATOM 0 HB2 ASN A 32 9.812 23.948 -0.890 1.00 13.43 H new ATOM 0 HB3 ASN A 32 8.181 23.863 -1.525 1.00 13.43 H new ATOM 0 HD21 ASN A 32 10.359 27.263 -1.884 1.00 61.33 H new ATOM 0 HD22 ASN A 32 11.003 25.733 -1.278 1.00 61.33 H new TER 448 ASN A 32