USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, 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 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+ -125:sc= -0.556 (180deg=-2.11) USER MOD Single : A 16 ASN : amide:sc= -6.03! C(o=-6!,f=-5.6!) USER MOD Single : A 17 ASN : amide:sc= -2.87! C(o=-2.9!,f=-8.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= 0.551 (180deg=-2.24!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -50:sc= 0.237 USER MOD Single : A 32 ASN : amide:sc= 0.33 K(o=0.33,f=-3!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -3.451 3.028 16.226 1.00 75.40 C HETATM 2 C3 2KT A 1 -2.962 2.289 17.163 1.00 44.51 C HETATM 3 C2 2KT A 1 -1.776 2.599 17.505 1.00 43.24 C HETATM 4 O3 2KT A 1 -0.816 1.879 17.220 1.00 62.33 O HETATM 5 C1 2KT A 1 -1.549 3.728 18.189 1.00 41.30 C HETATM 6 O1 2KT A 1 -2.510 4.458 18.434 1.00 75.43 O HETATM 0 H43 2KT A 1 -3.474 4.066 16.556 1.00 75.40 H new HETATM 0 H42 2KT A 1 -2.829 2.945 15.335 1.00 75.40 H new HETATM 0 H41 2KT A 1 -4.464 2.698 15.994 1.00 75.40 H new HETATM 0 H32 2KT A 1 -3.609 2.354 18.037 1.00 44.51 H new HETATM 0 H31 2KT A 1 -2.974 1.250 16.835 1.00 44.51 H new ATOM 12 N ILE A 2 -0.309 4.013 18.571 1.00 24.12 N ATOM 13 CA ILE A 2 0.001 5.227 19.316 1.00 21.22 C ATOM 14 C ILE A 2 -0.492 6.466 18.577 1.00 2.21 C ATOM 15 O ILE A 2 -0.954 6.377 17.439 1.00 45.55 O ATOM 16 CB ILE A 2 1.514 5.362 19.569 1.00 24.50 C ATOM 17 CG1 ILE A 2 2.232 5.785 18.286 1.00 42.30 C ATOM 18 CG2 ILE A 2 2.083 4.051 20.092 1.00 33.22 C ATOM 19 CD1 ILE A 2 2.165 4.749 17.186 1.00 42.32 C ATOM 0 HA ILE A 2 -0.513 5.149 20.274 1.00 21.22 H new ATOM 0 HB ILE A 2 1.673 6.132 20.324 1.00 24.50 H new ATOM 0 HG12 ILE A 2 1.795 6.716 17.925 1.00 42.30 H new ATOM 0 HG13 ILE A 2 3.277 5.992 18.516 1.00 42.30 H new ATOM 0 HG21 ILE A 2 3.153 4.163 20.266 1.00 33.22 H new ATOM 0 HG22 ILE A 2 1.589 3.787 21.027 1.00 33.22 H new ATOM 0 HG23 ILE A 2 1.915 3.263 19.358 1.00 33.22 H new ATOM 0 HD11 ILE A 2 2.695 5.117 16.307 1.00 42.32 H new ATOM 0 HD12 ILE A 2 2.629 3.824 17.529 1.00 42.32 H new ATOM 0 HD13 ILE A 2 1.123 4.559 16.928 1.00 42.32 H new HETATM 31 N DBB A 3 -0.389 7.613 19.228 1.00 71.11 N HETATM 32 CA DBB A 3 -0.827 8.869 18.643 1.00 2.44 C HETATM 33 C DBB A 3 -2.114 9.346 19.291 1.00 24.31 C HETATM 34 O DBB A 3 -2.712 10.330 18.853 1.00 25.33 O HETATM 35 CB DBB A 3 0.260 9.955 18.794 1.00 35.20 C HETATM 36 CG DBB A 3 1.518 9.494 18.059 1.00 72.13 C HETATM 0 HG3 DBB A 3 1.869 8.557 18.491 1.00 72.13 H new HETATM 0 HG2 DBB A 3 1.289 9.344 17.004 1.00 72.13 H new HETATM 0 HG1 DBB A 3 2.295 10.252 18.157 1.00 72.13 H new HETATM 0 HB2 DBB A 3 0.479 10.126 19.848 1.00 35.20 H new HETATM 0 HA DBB A 3 -1.007 8.694 17.582 1.00 2.44 H new ATOM 43 N LEU A 4 -2.551 8.635 20.325 1.00 41.12 N ATOM 44 CA LEU A 4 -3.786 8.977 21.021 1.00 55.53 C ATOM 45 C LEU A 4 -3.520 9.973 22.145 1.00 52.52 C ATOM 46 O LEU A 4 -2.626 9.751 22.968 1.00 51.53 O ATOM 47 CB LEU A 4 -4.443 7.717 21.586 1.00 61.31 C ATOM 48 CG LEU A 4 -5.156 6.819 20.573 1.00 5.54 C ATOM 49 CD1 LEU A 4 -4.179 5.831 19.955 1.00 4.42 C ATOM 50 CD2 LEU A 4 -6.313 6.085 21.234 1.00 55.35 C ATOM 0 H LEU A 4 -2.068 7.818 20.700 1.00 41.12 H new ATOM 0 HA LEU A 4 -4.462 9.440 20.302 1.00 55.53 H new ATOM 0 HB2 LEU A 4 -3.677 7.127 22.089 1.00 61.31 H new ATOM 0 HB3 LEU A 4 -5.164 8.017 22.346 1.00 61.31 H new ATOM 0 HG LEU A 4 -5.557 7.447 19.778 1.00 5.54 H new ATOM 0 HD11 LEU A 4 -4.704 5.201 19.237 1.00 4.42 H new ATOM 0 HD12 LEU A 4 -3.384 6.376 19.446 1.00 4.42 H new ATOM 0 HD13 LEU A 4 -3.748 5.207 20.738 1.00 4.42 H new ATOM 0 HD21 LEU A 4 -6.809 5.451 20.499 1.00 55.35 H new ATOM 0 HD22 LEU A 4 -5.934 5.468 22.049 1.00 55.35 H new ATOM 0 HD23 LEU A 4 -7.026 6.809 21.628 1.00 55.35 H new HETATM 62 N DHA A 5 -4.297 11.054 22.168 1.00 1.24 N HETATM 63 CA DHA A 5 -4.149 12.014 23.136 1.00 34.22 C HETATM 64 CB DHA A 5 -4.195 11.673 24.429 1.00 22.15 C HETATM 65 C DHA A 5 -3.985 13.368 22.769 1.00 23.42 C HETATM 66 O DHA A 5 -4.955 14.070 22.466 1.00 2.31 O HETATM 0 HB2 DHA A 5 -4.077 12.436 25.198 1.00 22.15 H new HETATM 0 HB1 DHA A 5 -4.350 10.632 24.713 1.00 22.15 H new HETATM 70 N DBU A 6 -2.728 13.789 22.688 1.00 21.51 N HETATM 71 CA DBU A 6 -2.471 15.064 22.283 1.00 41.34 C HETATM 72 CB DBU A 6 -2.851 16.108 23.036 1.00 2.04 C HETATM 73 CG DBU A 6 -3.561 15.850 24.333 1.00 71.21 C HETATM 74 C DBU A 6 -1.753 15.298 20.965 1.00 75.52 C HETATM 75 O DBU A 6 -1.635 16.429 20.492 1.00 34.45 O HETATM 0 HG3 DBU A 6 -4.484 15.303 24.140 1.00 71.21 H new HETATM 0 HG2 DBU A 6 -2.919 15.260 24.988 1.00 71.21 H new HETATM 0 HG1 DBU A 6 -3.796 16.799 24.814 1.00 71.21 H new HETATM 0 HB DBU A 6 -2.647 17.128 22.710 1.00 2.04 H new ATOM 81 N CYS A 7 -1.243 14.216 20.386 1.00 32.31 N ATOM 82 CA CYS A 7 -0.498 14.296 19.135 1.00 13.25 C ATOM 83 C CYS A 7 -1.445 14.320 17.939 1.00 71.31 C ATOM 84 O CYS A 7 -1.269 15.108 17.010 1.00 21.24 O ATOM 85 CB CYS A 7 0.465 13.114 19.014 1.00 30.33 C ATOM 86 SG CYS A 7 -0.272 11.629 18.260 1.00 71.44 S ATOM 0 H CYS A 7 -1.332 13.273 20.764 1.00 32.31 H new ATOM 0 HA CYS A 7 0.075 15.223 19.141 1.00 13.25 H new ATOM 0 HB2 CYS A 7 1.326 13.420 18.421 1.00 30.33 H new ATOM 0 HB3 CYS A 7 0.836 12.858 20.006 1.00 30.33 H new ATOM 91 N ALA A 8 -2.450 13.450 17.969 1.00 2.33 N ATOM 92 CA ALA A 8 -3.426 13.373 16.889 1.00 23.44 C ATOM 93 C ALA A 8 -4.390 14.553 16.935 1.00 40.11 C ATOM 94 O ALA A 8 -5.241 14.706 16.058 1.00 64.33 O ATOM 95 CB ALA A 8 -4.192 12.060 16.963 1.00 25.05 C ATOM 0 H ALA A 8 -2.609 12.789 18.729 1.00 2.33 H new ATOM 0 HA ALA A 8 -2.888 13.414 15.942 1.00 23.44 H new ATOM 0 HB1 ALA A 8 -4.917 12.016 16.151 1.00 25.05 H new ATOM 0 HB2 ALA A 8 -3.495 11.227 16.873 1.00 25.05 H new ATOM 0 HB3 ALA A 8 -4.713 11.996 17.918 1.00 25.05 H new ATOM 101 N ILE A 9 -4.252 15.384 17.962 1.00 0.51 N ATOM 102 CA ILE A 9 -5.111 16.551 18.121 1.00 51.23 C ATOM 103 C ILE A 9 -4.446 17.804 17.561 1.00 62.01 C ATOM 104 O ILE A 9 -5.061 18.566 16.814 1.00 11.21 O ATOM 105 CB ILE A 9 -5.468 16.790 19.600 1.00 54.55 C ATOM 106 CG1 ILE A 9 -6.197 15.574 20.174 1.00 25.32 C ATOM 107 CG2 ILE A 9 -6.322 18.042 19.742 1.00 31.45 C ATOM 108 CD1 ILE A 9 -7.054 15.895 21.378 1.00 3.53 C ATOM 0 H ILE A 9 -3.554 15.271 18.697 1.00 0.51 H new ATOM 0 HA ILE A 9 -6.025 16.348 17.563 1.00 51.23 H new ATOM 0 HB ILE A 9 -4.546 16.936 20.163 1.00 54.55 H new ATOM 0 HG12 ILE A 9 -6.825 15.137 19.397 1.00 25.32 H new ATOM 0 HG13 ILE A 9 -5.462 14.818 20.452 1.00 25.32 H new ATOM 0 HG21 ILE A 9 -6.567 18.198 20.793 1.00 31.45 H new ATOM 0 HG22 ILE A 9 -5.770 18.903 19.366 1.00 31.45 H new ATOM 0 HG23 ILE A 9 -7.242 17.922 19.169 1.00 31.45 H new ATOM 0 HD11 ILE A 9 -7.540 14.986 21.731 1.00 3.53 H new ATOM 0 HD12 ILE A 9 -6.428 16.304 22.171 1.00 3.53 H new ATOM 0 HD13 ILE A 9 -7.812 16.627 21.100 1.00 3.53 H new ATOM 120 N LEU A 10 -3.185 18.010 17.925 1.00 51.30 N ATOM 121 CA LEU A 10 -2.434 19.170 17.458 1.00 41.33 C ATOM 122 C LEU A 10 -1.578 18.813 16.247 1.00 24.01 C ATOM 123 O LEU A 10 -0.613 19.508 15.924 1.00 61.15 O ATOM 124 CB LEU A 10 -1.549 19.715 18.580 1.00 45.11 C ATOM 125 CG LEU A 10 -1.303 21.224 18.569 1.00 52.33 C ATOM 126 CD1 LEU A 10 -1.129 21.747 19.986 1.00 12.40 C ATOM 127 CD2 LEU A 10 -0.085 21.560 17.721 1.00 41.31 C ATOM 0 H LEU A 10 -2.661 17.389 18.542 1.00 51.30 H new ATOM 0 HA LEU A 10 -3.148 19.939 17.161 1.00 41.33 H new ATOM 0 HB2 LEU A 10 -2.002 19.448 19.535 1.00 45.11 H new ATOM 0 HB3 LEU A 10 -0.584 19.210 18.532 1.00 45.11 H new ATOM 0 HG LEU A 10 -2.173 21.711 18.128 1.00 52.33 H new ATOM 0 HD11 LEU A 10 -0.955 22.823 19.958 1.00 12.40 H new ATOM 0 HD12 LEU A 10 -2.030 21.540 20.563 1.00 12.40 H new ATOM 0 HD13 LEU A 10 -0.277 21.254 20.454 1.00 12.40 H new ATOM 0 HD21 LEU A 10 0.075 22.638 17.725 1.00 41.31 H new ATOM 0 HD22 LEU A 10 0.793 21.062 18.132 1.00 41.31 H new ATOM 0 HD23 LEU A 10 -0.249 21.221 16.698 1.00 41.31 H new HETATM 139 N DAL A 11 -1.935 17.729 15.579 1.00 24.22 N HETATM 140 CA DAL A 11 -1.199 17.279 14.409 1.00 24.42 C HETATM 141 CB DAL A 11 0.271 17.075 14.764 1.00 41.32 C HETATM 142 C DAL A 11 -1.319 18.280 13.261 1.00 4.35 C HETATM 143 O DAL A 11 -0.318 18.748 12.719 1.00 44.44 O HETATM 0 HB3 DAL A 11 0.695 18.016 15.114 1.00 41.32 H new HETATM 0 HB2 DAL A 11 0.355 16.325 15.550 1.00 41.32 H new HETATM 0 HA DAL A 11 -1.630 16.332 14.083 1.00 24.42 H new ATOM 148 N LYS A 12 -2.555 18.601 12.896 1.00 72.53 N ATOM 149 CA LYS A 12 -2.814 19.542 11.813 1.00 63.14 C ATOM 150 C LYS A 12 -1.775 19.396 10.705 1.00 23.13 C ATOM 151 O LYS A 12 -1.151 20.366 10.274 1.00 12.14 O ATOM 152 CB LYS A 12 -2.809 20.977 12.345 1.00 74.24 C ATOM 153 CG LYS A 12 -1.663 21.269 13.297 1.00 30.12 C ATOM 154 CD LYS A 12 -1.535 22.757 13.575 1.00 4.24 C ATOM 155 CE LYS A 12 -2.799 23.317 14.209 1.00 71.02 C ATOM 156 NZ LYS A 12 -3.803 23.716 13.184 1.00 41.41 N ATOM 0 H LYS A 12 -3.394 18.223 13.335 1.00 72.53 H new ATOM 0 HA LYS A 12 -3.797 19.318 11.398 1.00 63.14 H new ATOM 0 HB2 LYS A 12 -2.756 21.667 11.503 1.00 74.24 H new ATOM 0 HB3 LYS A 12 -3.752 21.169 12.856 1.00 74.24 H new ATOM 0 HG2 LYS A 12 -1.822 20.735 14.234 1.00 30.12 H new ATOM 0 HG3 LYS A 12 -0.731 20.896 12.872 1.00 30.12 H new ATOM 0 HD2 LYS A 12 -0.687 22.933 14.236 1.00 4.24 H new ATOM 0 HD3 LYS A 12 -1.329 23.286 12.644 1.00 4.24 H new ATOM 0 HE2 LYS A 12 -3.234 22.570 14.872 1.00 71.02 H new ATOM 0 HE3 LYS A 12 -2.545 24.180 14.824 1.00 71.02 H new ATOM 0 HZ1 LYS A 12 -4.073 24.710 13.331 1.00 41.41 H new ATOM 0 HZ2 LYS A 12 -3.393 23.605 12.235 1.00 41.41 H new ATOM 0 HZ3 LYS A 12 -4.646 23.112 13.270 1.00 41.41 H new ATOM 170 N PRO A 13 -1.584 18.156 10.232 1.00 63.34 N ATOM 171 CA PRO A 13 -0.622 17.854 9.167 1.00 53.31 C ATOM 172 C PRO A 13 -1.061 18.408 7.816 1.00 51.43 C ATOM 173 O PRO A 13 -2.196 18.859 7.657 1.00 14.11 O ATOM 174 CB PRO A 13 -0.597 16.324 9.135 1.00 43.23 C ATOM 175 CG PRO A 13 -1.921 15.912 9.678 1.00 20.33 C ATOM 176 CD PRO A 13 -2.292 16.952 10.699 1.00 50.14 C ATOM 0 HA PRO A 13 0.352 18.306 9.357 1.00 53.31 H new ATOM 0 HB2 PRO A 13 -0.452 15.952 8.121 1.00 43.23 H new ATOM 0 HB3 PRO A 13 0.219 15.929 9.740 1.00 43.23 H new ATOM 0 HG2 PRO A 13 -2.668 15.859 8.886 1.00 20.33 H new ATOM 0 HG3 PRO A 13 -1.866 14.922 10.131 1.00 20.33 H new ATOM 0 HD2 PRO A 13 -3.370 17.110 10.739 1.00 50.14 H new ATOM 0 HD3 PRO A 13 -1.975 16.663 11.701 1.00 50.14 H new ATOM 184 N LEU A 14 -0.156 18.372 6.844 1.00 22.43 N ATOM 185 CA LEU A 14 -0.450 18.870 5.505 1.00 21.11 C ATOM 186 C LEU A 14 -0.596 17.718 4.516 1.00 51.34 C ATOM 187 O LEU A 14 -0.719 16.559 4.910 1.00 54.52 O ATOM 188 CB LEU A 14 0.654 19.820 5.039 1.00 3.53 C ATOM 189 CG LEU A 14 1.943 19.162 4.547 1.00 63.25 C ATOM 190 CD1 LEU A 14 2.841 20.186 3.870 1.00 61.13 C ATOM 191 CD2 LEU A 14 2.673 18.489 5.700 1.00 4.40 C ATOM 0 H LEU A 14 0.788 18.003 6.958 1.00 22.43 H new ATOM 0 HA LEU A 14 -1.395 19.413 5.545 1.00 21.11 H new ATOM 0 HB2 LEU A 14 0.257 20.440 4.235 1.00 3.53 H new ATOM 0 HB3 LEU A 14 0.903 20.488 5.864 1.00 3.53 H new ATOM 0 HG LEU A 14 1.681 18.398 3.815 1.00 63.25 H new ATOM 0 HD11 LEU A 14 3.754 19.699 3.526 1.00 61.13 H new ATOM 0 HD12 LEU A 14 2.319 20.621 3.018 1.00 61.13 H new ATOM 0 HD13 LEU A 14 3.095 20.973 4.580 1.00 61.13 H new ATOM 0 HD21 LEU A 14 3.588 18.026 5.331 1.00 4.40 H new ATOM 0 HD22 LEU A 14 2.923 19.233 6.456 1.00 4.40 H new ATOM 0 HD23 LEU A 14 2.032 17.725 6.140 1.00 4.40 H new ATOM 203 N GLY A 15 -0.579 18.046 3.227 1.00 13.00 N ATOM 204 CA GLY A 15 -0.709 17.028 2.201 1.00 62.01 C ATOM 205 C GLY A 15 0.323 15.927 2.343 1.00 31.45 C ATOM 206 O GLY A 15 1.371 15.962 1.700 1.00 31.03 O ATOM 0 H GLY A 15 -0.478 18.998 2.876 1.00 13.00 H new ATOM 0 HA2 GLY A 15 -1.708 16.594 2.249 1.00 62.01 H new ATOM 0 HA3 GLY A 15 -0.609 17.491 1.219 1.00 62.01 H new ATOM 210 N ASN A 16 0.026 14.946 3.190 1.00 3.13 N ATOM 211 CA ASN A 16 0.938 13.830 3.417 1.00 13.31 C ATOM 212 C ASN A 16 0.166 12.529 3.611 1.00 22.52 C ATOM 213 O ASN A 16 0.455 11.754 4.522 1.00 64.21 O ATOM 214 CB ASN A 16 1.816 14.103 4.640 1.00 62.22 C ATOM 215 CG ASN A 16 2.974 13.129 4.748 1.00 11.23 C ATOM 216 OD1 ASN A 16 2.985 12.086 4.095 1.00 24.20 O ATOM 217 ND2 ASN A 16 3.955 13.467 5.577 1.00 41.00 N ATOM 0 H ASN A 16 -0.838 14.901 3.730 1.00 3.13 H new ATOM 0 HA ASN A 16 1.574 13.727 2.538 1.00 13.31 H new ATOM 0 HB2 ASN A 16 2.204 15.120 4.586 1.00 62.22 H new ATOM 0 HB3 ASN A 16 1.207 14.041 5.542 1.00 62.22 H new ATOM 0 HD21 ASN A 16 4.760 12.851 5.692 1.00 41.00 H new ATOM 0 HD22 ASN A 16 3.903 14.342 6.098 1.00 41.00 H new ATOM 224 N ASN A 17 -0.817 12.295 2.748 1.00 42.25 N ATOM 225 CA ASN A 17 -1.630 11.087 2.824 1.00 54.24 C ATOM 226 C ASN A 17 -2.473 11.078 4.095 1.00 14.42 C ATOM 227 O ASN A 17 -3.270 10.168 4.318 1.00 32.10 O ATOM 228 CB ASN A 17 -0.740 9.844 2.780 1.00 23.11 C ATOM 229 CG ASN A 17 -1.260 8.729 3.667 1.00 61.24 C ATOM 230 OD1 ASN A 17 -1.350 8.880 4.885 1.00 50.10 O ATOM 231 ND2 ASN A 17 -1.605 7.601 3.057 1.00 70.32 N ATOM 0 H ASN A 17 -1.070 12.926 1.988 1.00 42.25 H new ATOM 0 HA ASN A 17 -2.300 11.076 1.965 1.00 54.24 H new ATOM 0 HB2 ASN A 17 -0.672 9.486 1.753 1.00 23.11 H new ATOM 0 HB3 ASN A 17 0.269 10.112 3.092 1.00 23.11 H new ATOM 0 HD21 ASN A 17 -1.961 6.815 3.601 1.00 70.32 H new ATOM 0 HD22 ASN A 17 -1.514 7.520 2.044 1.00 70.32 H new ATOM 238 N GLY A 18 -2.292 12.100 4.927 1.00 44.14 N ATOM 239 CA GLY A 18 -3.042 12.191 6.165 1.00 14.22 C ATOM 240 C GLY A 18 -2.484 11.291 7.249 1.00 3.13 C ATOM 241 O GLY A 18 -3.136 11.055 8.267 1.00 64.12 O ATOM 0 H GLY A 18 -1.639 12.866 4.765 1.00 44.14 H new ATOM 0 HA2 GLY A 18 -3.035 13.223 6.515 1.00 14.22 H new ATOM 0 HA3 GLY A 18 -4.082 11.925 5.976 1.00 14.22 H new ATOM 245 N TYR A 19 -1.275 10.786 7.032 1.00 63.14 N ATOM 246 CA TYR A 19 -0.630 9.903 7.996 1.00 31.05 C ATOM 247 C TYR A 19 -0.477 10.593 9.349 1.00 75.42 C ATOM 248 O TYR A 19 -0.953 11.712 9.546 1.00 72.42 O ATOM 249 CB TYR A 19 0.740 9.461 7.479 1.00 11.22 C ATOM 250 CG TYR A 19 1.175 8.109 7.997 1.00 63.12 C ATOM 251 CD1 TYR A 19 0.561 6.944 7.555 1.00 60.54 C ATOM 252 CD2 TYR A 19 2.200 7.996 8.928 1.00 13.34 C ATOM 253 CE1 TYR A 19 0.955 5.706 8.025 1.00 31.31 C ATOM 254 CE2 TYR A 19 2.601 6.763 9.403 1.00 21.23 C ATOM 255 CZ TYR A 19 1.976 5.621 8.949 1.00 74.51 C ATOM 256 OH TYR A 19 2.372 4.390 9.421 1.00 75.05 O ATOM 0 H TYR A 19 -0.721 10.973 6.196 1.00 63.14 H new ATOM 0 HA TYR A 19 -1.262 9.025 8.125 1.00 31.05 H new ATOM 0 HB2 TYR A 19 0.716 9.433 6.390 1.00 11.22 H new ATOM 0 HB3 TYR A 19 1.484 10.206 7.762 1.00 11.22 H new ATOM 0 HD1 TYR A 19 -0.238 7.007 6.831 1.00 60.54 H new ATOM 0 HD2 TYR A 19 2.692 8.888 9.287 1.00 13.34 H new ATOM 0 HE1 TYR A 19 0.467 4.810 7.671 1.00 31.31 H new ATOM 0 HE2 TYR A 19 3.400 6.694 10.126 1.00 21.23 H new ATOM 0 HH TYR A 19 3.103 4.506 10.064 1.00 75.05 H new ATOM 266 N LEU A 20 0.190 9.917 10.278 1.00 51.03 N ATOM 267 CA LEU A 20 0.407 10.463 11.613 1.00 43.32 C ATOM 268 C LEU A 20 1.167 11.784 11.544 1.00 54.44 C ATOM 269 O LEU A 20 1.430 12.305 10.459 1.00 4.24 O ATOM 270 CB LEU A 20 1.179 9.463 12.475 1.00 21.11 C ATOM 271 CG LEU A 20 0.438 8.175 12.835 1.00 32.02 C ATOM 272 CD1 LEU A 20 1.396 7.157 13.435 1.00 52.51 C ATOM 273 CD2 LEU A 20 -0.704 8.468 13.798 1.00 25.11 C ATOM 0 H LEU A 20 0.590 8.990 10.131 1.00 51.03 H new ATOM 0 HA LEU A 20 -0.567 10.648 12.066 1.00 43.32 H new ATOM 0 HB2 LEU A 20 2.097 9.196 11.952 1.00 21.11 H new ATOM 0 HB3 LEU A 20 1.472 9.961 13.400 1.00 21.11 H new ATOM 0 HG LEU A 20 0.018 7.753 11.922 1.00 32.02 H new ATOM 0 HD11 LEU A 20 0.850 6.247 13.685 1.00 52.51 H new ATOM 0 HD12 LEU A 20 2.179 6.924 12.713 1.00 52.51 H new ATOM 0 HD13 LEU A 20 1.846 7.569 14.338 1.00 52.51 H new ATOM 0 HD21 LEU A 20 -1.220 7.540 14.043 1.00 25.11 H new ATOM 0 HD22 LEU A 20 -0.306 8.914 14.710 1.00 25.11 H new ATOM 0 HD23 LEU A 20 -1.405 9.161 13.332 1.00 25.11 H new ATOM 285 N CYS A 21 1.517 12.321 12.708 1.00 65.14 N ATOM 286 CA CYS A 21 2.248 13.580 12.780 1.00 3.24 C ATOM 287 C CYS A 21 3.752 13.333 12.856 1.00 22.34 C ATOM 288 O CYS A 21 4.223 12.228 12.581 1.00 53.11 O ATOM 289 CB CYS A 21 1.791 14.390 13.996 1.00 65.53 C ATOM 290 SG CYS A 21 1.161 16.050 13.589 1.00 21.33 S ATOM 0 H CYS A 21 1.306 11.904 13.614 1.00 65.14 H new ATOM 0 HA CYS A 21 2.036 14.147 11.873 1.00 3.24 H new ATOM 0 HB2 CYS A 21 1.011 13.835 14.517 1.00 65.53 H new ATOM 0 HB3 CYS A 21 2.627 14.490 14.688 1.00 65.53 H new HETATM 295 N DBB A 22 4.494 14.362 13.230 1.00 65.34 N HETATM 296 CA DBB A 22 5.941 14.267 13.336 1.00 73.41 C HETATM 297 C DBB A 22 6.572 14.102 11.966 1.00 2.40 C HETATM 298 O DBB A 22 7.568 13.395 11.813 1.00 32.53 O HETATM 299 CB DBB A 22 6.525 15.516 14.027 1.00 3.14 C HETATM 300 CG DBB A 22 5.774 15.747 15.338 1.00 11.23 C HETATM 0 HG3 DBB A 22 4.715 15.901 15.129 1.00 11.23 H new HETATM 0 HG2 DBB A 22 5.893 14.877 15.984 1.00 11.23 H new HETATM 0 HG1 DBB A 22 6.177 16.628 15.838 1.00 11.23 H new HETATM 0 HB2 DBB A 22 6.429 16.387 13.378 1.00 3.14 H new HETATM 0 HA DBB A 22 6.171 13.389 13.940 1.00 73.41 H new ATOM 307 N VAL A 23 5.980 14.743 10.963 1.00 11.33 N ATOM 308 CA VAL A 23 6.478 14.650 9.596 1.00 11.22 C ATOM 309 C VAL A 23 6.675 16.034 8.988 1.00 54.15 C ATOM 310 O VAL A 23 5.915 16.961 9.274 1.00 62.22 O ATOM 311 CB VAL A 23 5.519 13.840 8.703 1.00 1.34 C ATOM 312 CG1 VAL A 23 6.207 13.438 7.408 1.00 61.11 C ATOM 313 CG2 VAL A 23 5.006 12.616 9.447 1.00 52.33 C ATOM 0 H VAL A 23 5.155 15.332 11.072 1.00 11.33 H new ATOM 0 HA VAL A 23 7.439 14.137 9.643 1.00 11.22 H new ATOM 0 HB VAL A 23 4.665 14.469 8.452 1.00 1.34 H new ATOM 0 HG11 VAL A 23 5.514 12.867 6.790 1.00 61.11 H new ATOM 0 HG12 VAL A 23 6.520 14.332 6.870 1.00 61.11 H new ATOM 0 HG13 VAL A 23 7.080 12.826 7.635 1.00 61.11 H new ATOM 0 HG21 VAL A 23 4.330 12.055 8.802 1.00 52.33 H new ATOM 0 HG22 VAL A 23 5.847 11.983 9.729 1.00 52.33 H new ATOM 0 HG23 VAL A 23 4.473 12.932 10.344 1.00 52.33 H new HETATM 323 N DBB A 24 7.691 16.165 8.152 1.00 24.21 N HETATM 324 CA DBB A 24 7.997 17.431 7.507 1.00 24.32 C HETATM 325 C DBB A 24 8.693 18.373 8.472 1.00 33.12 C HETATM 326 O DBB A 24 8.901 18.038 9.639 1.00 40.14 O HETATM 327 CB DBB A 24 8.887 17.215 6.265 1.00 22.01 C HETATM 328 CG DBB A 24 8.614 15.820 5.703 1.00 54.23 C HETATM 0 HG3 DBB A 24 8.847 15.071 6.460 1.00 54.23 H new HETATM 0 HG2 DBB A 24 7.563 15.739 5.424 1.00 54.23 H new HETATM 0 HG1 DBB A 24 9.237 15.654 4.824 1.00 54.23 H new HETATM 0 HB2 DBB A 24 9.939 17.316 6.532 1.00 22.01 H new HETATM 0 HA DBB A 24 7.054 17.877 7.193 1.00 24.32 H new ATOM 335 N LYS A 25 9.070 19.548 7.980 1.00 71.23 N ATOM 336 CA LYS A 25 9.764 20.534 8.799 1.00 44.02 C ATOM 337 C LYS A 25 9.470 20.316 10.279 1.00 14.25 C ATOM 338 O LYS A 25 10.335 20.521 11.130 1.00 60.21 O ATOM 339 CB LYS A 25 9.352 21.950 8.389 1.00 71.53 C ATOM 340 CG LYS A 25 10.485 22.763 7.786 1.00 34.42 C ATOM 341 CD LYS A 25 11.622 22.952 8.775 1.00 4.34 C ATOM 342 CE LYS A 25 11.191 23.794 9.967 1.00 72.24 C ATOM 343 NZ LYS A 25 10.890 22.954 11.159 1.00 53.00 N ATOM 0 H LYS A 25 8.906 19.841 7.017 1.00 71.23 H new ATOM 0 HA LYS A 25 10.835 20.413 8.638 1.00 44.02 H new ATOM 0 HB2 LYS A 25 8.537 21.888 7.668 1.00 71.53 H new ATOM 0 HB3 LYS A 25 8.965 22.474 9.263 1.00 71.53 H new ATOM 0 HG2 LYS A 25 10.858 22.262 6.893 1.00 34.42 H new ATOM 0 HG3 LYS A 25 10.109 23.737 7.472 1.00 34.42 H new ATOM 0 HD2 LYS A 25 11.969 21.979 9.122 1.00 4.34 H new ATOM 0 HD3 LYS A 25 12.464 23.431 8.275 1.00 4.34 H new ATOM 0 HE2 LYS A 25 11.979 24.505 10.213 1.00 72.24 H new ATOM 0 HE3 LYS A 25 10.309 24.376 9.701 1.00 72.24 H new ATOM 0 HZ1 LYS A 25 9.896 23.086 11.434 1.00 53.00 H new ATOM 0 HZ2 LYS A 25 11.056 21.953 10.929 1.00 53.00 H new ATOM 0 HZ3 LYS A 25 11.508 23.235 11.947 1.00 53.00 H new ATOM 357 N GLU A 26 8.243 19.899 10.579 1.00 25.01 N ATOM 358 CA GLU A 26 7.837 19.653 11.958 1.00 55.14 C ATOM 359 C GLU A 26 8.852 18.768 12.675 1.00 72.01 C ATOM 360 O GLU A 26 9.288 19.077 13.784 1.00 2.40 O ATOM 361 CB GLU A 26 6.455 18.997 11.995 1.00 33.05 C ATOM 362 CG GLU A 26 5.522 19.478 10.897 1.00 41.23 C ATOM 363 CD GLU A 26 4.077 19.092 11.147 1.00 64.41 C ATOM 364 OE1 GLU A 26 3.370 19.854 11.838 1.00 73.13 O ATOM 365 OE2 GLU A 26 3.655 18.026 10.651 1.00 13.02 O ATOM 0 H GLU A 26 7.514 19.725 9.887 1.00 25.01 H new ATOM 0 HA GLU A 26 7.791 20.612 12.473 1.00 55.14 H new ATOM 0 HB2 GLU A 26 6.573 17.917 11.912 1.00 33.05 H new ATOM 0 HB3 GLU A 26 5.995 19.194 12.963 1.00 33.05 H new ATOM 0 HG2 GLU A 26 5.595 20.562 10.813 1.00 41.23 H new ATOM 0 HG3 GLU A 26 5.845 19.062 9.943 1.00 41.23 H new ATOM 372 N CYS A 27 9.223 17.665 12.034 1.00 21.31 N ATOM 373 CA CYS A 27 10.186 16.733 12.609 1.00 34.03 C ATOM 374 C CYS A 27 11.367 16.521 11.667 1.00 70.50 C ATOM 375 O CYS A 27 12.408 16.000 12.068 1.00 53.33 O ATOM 376 CB CYS A 27 9.512 15.393 12.911 1.00 61.34 C ATOM 377 SG CYS A 27 8.323 15.452 14.290 1.00 61.54 S ATOM 0 H CYS A 27 8.871 17.394 11.116 1.00 21.31 H new ATOM 0 HA CYS A 27 10.559 17.162 13.539 1.00 34.03 H new ATOM 0 HB2 CYS A 27 8.996 15.048 12.015 1.00 61.34 H new ATOM 0 HB3 CYS A 27 10.281 14.655 13.140 1.00 61.34 H new ATOM 382 N MET A 28 11.197 16.927 10.413 1.00 2.32 N ATOM 383 CA MET A 28 12.250 16.783 9.414 1.00 32.12 C ATOM 384 C MET A 28 12.519 18.110 8.712 1.00 11.23 C ATOM 385 O MET A 28 11.679 18.634 7.981 1.00 53.42 O ATOM 386 CB MET A 28 11.864 15.718 8.386 1.00 71.10 C ATOM 387 CG MET A 28 13.030 14.848 7.945 1.00 40.32 C ATOM 388 SD MET A 28 12.501 13.242 7.320 1.00 60.14 S ATOM 389 CE MET A 28 12.289 13.609 5.579 1.00 11.04 C ATOM 0 H MET A 28 10.341 17.358 10.064 1.00 2.32 H new ATOM 0 HA MET A 28 13.161 16.472 9.925 1.00 32.12 H new ATOM 0 HB2 MET A 28 11.086 15.082 8.809 1.00 71.10 H new ATOM 0 HB3 MET A 28 11.435 16.207 7.511 1.00 71.10 H new ATOM 0 HG2 MET A 28 13.593 15.368 7.170 1.00 40.32 H new ATOM 0 HG3 MET A 28 13.707 14.701 8.786 1.00 40.32 H new ATOM 0 HE1 MET A 28 11.962 12.711 5.055 1.00 11.04 H new ATOM 0 HE2 MET A 28 11.539 14.391 5.461 1.00 11.04 H new ATOM 0 HE3 MET A 28 13.237 13.949 5.161 1.00 11.04 H new ATOM 399 N PRO A 29 13.717 18.668 8.939 1.00 44.13 N ATOM 400 CA PRO A 29 14.124 19.941 8.337 1.00 44.24 C ATOM 401 C PRO A 29 14.353 19.825 6.834 1.00 63.24 C ATOM 402 O PRO A 29 14.445 20.831 6.130 1.00 34.22 O ATOM 403 CB PRO A 29 15.436 20.269 9.054 1.00 45.35 C ATOM 404 CG PRO A 29 15.969 18.949 9.491 1.00 24.31 C ATOM 405 CD PRO A 29 14.768 18.099 9.799 1.00 31.24 C ATOM 0 HA PRO A 29 13.358 20.708 8.449 1.00 44.24 H new ATOM 0 HB2 PRO A 29 16.134 20.777 8.389 1.00 45.35 H new ATOM 0 HB3 PRO A 29 15.268 20.929 9.905 1.00 45.35 H new ATOM 0 HG2 PRO A 29 16.578 18.496 8.709 1.00 24.31 H new ATOM 0 HG3 PRO A 29 16.606 19.057 10.369 1.00 24.31 H new ATOM 0 HD2 PRO A 29 14.950 17.049 9.570 1.00 31.24 H new ATOM 0 HD3 PRO A 29 14.497 18.153 10.853 1.00 31.24 H new ATOM 413 N SER A 30 14.445 18.591 6.347 1.00 14.03 N ATOM 414 CA SER A 30 14.666 18.343 4.927 1.00 2.55 C ATOM 415 C SER A 30 13.371 18.510 4.138 1.00 2.34 C ATOM 416 O SER A 30 13.191 17.902 3.083 1.00 53.21 O ATOM 417 CB SER A 30 15.229 16.937 4.715 1.00 34.42 C ATOM 418 OG SER A 30 15.793 16.803 3.422 1.00 32.32 O ATOM 0 H SER A 30 14.370 17.747 6.915 1.00 14.03 H new ATOM 0 HA SER A 30 15.388 19.074 4.564 1.00 2.55 H new ATOM 0 HB2 SER A 30 15.987 16.728 5.469 1.00 34.42 H new ATOM 0 HB3 SER A 30 14.436 16.201 4.847 1.00 34.42 H new ATOM 0 HG SER A 30 15.151 17.117 2.751 1.00 32.32 H new ATOM 424 N CYS A 31 12.472 19.339 4.658 1.00 73.10 N ATOM 425 CA CYS A 31 11.192 19.587 4.004 1.00 4.15 C ATOM 426 C CYS A 31 11.274 20.811 3.096 1.00 30.41 C ATOM 427 O CYS A 31 11.807 21.849 3.483 1.00 11.45 O ATOM 428 CB CYS A 31 10.093 19.786 5.049 1.00 15.31 C ATOM 429 SG CYS A 31 8.757 18.550 4.967 1.00 12.35 S ATOM 0 H CYS A 31 12.606 19.850 5.530 1.00 73.10 H new ATOM 0 HA CYS A 31 10.949 18.718 3.392 1.00 4.15 H new ATOM 0 HB2 CYS A 31 10.541 19.756 6.042 1.00 15.31 H new ATOM 0 HB3 CYS A 31 9.663 20.780 4.924 1.00 15.31 H new ATOM 434 N ASN A 32 10.741 20.678 1.886 1.00 43.44 N ATOM 435 CA ASN A 32 10.754 21.773 0.921 1.00 32.44 C ATOM 436 C ASN A 32 9.449 22.561 0.976 1.00 33.12 C ATOM 437 O ASN A 32 9.145 23.208 1.978 1.00 32.32 O ATOM 438 CB ASN A 32 10.977 21.232 -0.492 1.00 60.23 C ATOM 439 CG ASN A 32 10.180 19.970 -0.761 1.00 24.41 C ATOM 440 OD1 ASN A 32 10.430 18.925 -0.159 1.00 72.02 O ATOM 441 ND2 ASN A 32 9.216 20.061 -1.669 1.00 13.11 N ATOM 0 H ASN A 32 10.295 19.824 1.550 1.00 43.44 H new ATOM 0 HA ASN A 32 11.574 22.443 1.180 1.00 32.44 H new ATOM 0 HB2 ASN A 32 10.699 21.996 -1.218 1.00 60.23 H new ATOM 0 HB3 ASN A 32 12.038 21.026 -0.636 1.00 60.23 H new ATOM 0 HD21 ASN A 32 8.647 19.244 -1.892 1.00 13.11 H new ATOM 0 HD22 ASN A 32 9.044 20.948 -2.143 1.00 13.11 H new TER 448 ASN A 32