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 HB2 : 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+ -158:sc= -0.122 (180deg=-0.802) USER MOD Single : A 16 ASN : amide:sc= -0.825 K(o=-0.83,f=-5.2!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.088) 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 -52:sc= 0.046 USER MOD Single : A 32 ASN : amide:sc= -0.201 X(o=-0.2,f=-0.047) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -5.037 6.921 17.647 1.00 75.12 C HETATM 2 C3 2KT A 1 -4.641 5.694 17.626 1.00 74.15 C HETATM 3 C2 2KT A 1 -3.562 5.505 16.978 1.00 13.42 C HETATM 4 O3 2KT A 1 -3.553 4.889 15.910 1.00 70.12 O HETATM 5 C1 2KT A 1 -2.404 5.980 17.454 1.00 3.25 C HETATM 6 O1 2KT A 1 -2.421 6.561 18.540 1.00 1.20 O HETATM 0 H43 2KT A 1 -4.272 7.542 18.112 1.00 75.12 H new HETATM 0 H42 2KT A 1 -5.212 7.264 16.627 1.00 75.12 H new HETATM 0 H41 2KT A 1 -5.962 6.995 18.219 1.00 75.12 H new HETATM 0 H32 2KT A 1 -4.501 5.352 18.651 1.00 74.15 H new HETATM 0 H31 2KT A 1 -5.427 5.078 17.189 1.00 74.15 H new ATOM 12 N ILE A 2 -1.295 5.808 16.743 1.00 23.52 N ATOM 13 CA ILE A 2 -0.005 6.303 17.208 1.00 50.14 C ATOM 14 C ILE A 2 0.031 7.828 17.207 1.00 73.42 C ATOM 15 O ILE A 2 -0.933 8.479 16.801 1.00 44.25 O ATOM 16 CB ILE A 2 1.149 5.773 16.336 1.00 53.43 C ATOM 17 CG1 ILE A 2 0.790 5.888 14.853 1.00 64.14 C ATOM 18 CG2 ILE A 2 1.468 4.331 16.699 1.00 21.02 C ATOM 19 CD1 ILE A 2 1.979 5.732 13.930 1.00 10.10 C ATOM 0 HA ILE A 2 0.124 5.939 18.227 1.00 50.14 H new ATOM 0 HB ILE A 2 2.035 6.379 16.524 1.00 53.43 H new ATOM 0 HG12 ILE A 2 0.047 5.129 14.607 1.00 64.14 H new ATOM 0 HG13 ILE A 2 0.326 6.858 14.674 1.00 64.14 H new ATOM 0 HG21 ILE A 2 2.285 3.971 16.074 1.00 21.02 H new ATOM 0 HG22 ILE A 2 1.761 4.276 17.747 1.00 21.02 H new ATOM 0 HG23 ILE A 2 0.586 3.711 16.536 1.00 21.02 H new ATOM 0 HD11 ILE A 2 1.651 5.825 12.895 1.00 10.10 H new ATOM 0 HD12 ILE A 2 2.713 6.507 14.149 1.00 10.10 H new ATOM 0 HD13 ILE A 2 2.431 4.751 14.081 1.00 10.10 H new HETATM 31 N DBB A 3 1.141 8.385 17.660 1.00 50.42 N HETATM 32 CA DBB A 3 1.306 9.828 17.720 1.00 22.02 C HETATM 33 C DBB A 3 1.184 10.325 19.149 1.00 75.04 C HETATM 34 O DBB A 3 1.647 11.418 19.476 1.00 15.51 O HETATM 35 CB DBB A 3 2.673 10.250 17.142 1.00 1.42 C HETATM 36 CG DBB A 3 2.844 9.605 15.767 1.00 22.23 C HETATM 0 HG3 DBB A 3 2.803 8.520 15.866 1.00 22.23 H new HETATM 0 HG2 DBB A 3 2.044 9.939 15.106 1.00 22.23 H new HETATM 0 HG1 DBB A 3 3.807 9.895 15.346 1.00 22.23 H new HETATM 0 HB2 DBB A 3 3.477 9.938 17.808 1.00 1.42 H new HETATM 0 HA DBB A 3 0.515 10.276 17.119 1.00 22.02 H new ATOM 43 N LEU A 4 0.541 9.529 19.996 1.00 24.22 N ATOM 44 CA LEU A 4 0.339 9.902 21.392 1.00 32.30 C ATOM 45 C LEU A 4 1.483 10.777 21.893 1.00 12.24 C ATOM 46 O LEU A 4 2.653 10.420 21.725 1.00 22.25 O ATOM 47 CB LEU A 4 0.220 8.650 22.263 1.00 62.42 C ATOM 48 CG LEU A 4 -1.190 8.087 22.441 1.00 15.55 C ATOM 49 CD1 LEU A 4 -1.673 7.437 21.154 1.00 23.54 C ATOM 50 CD2 LEU A 4 -1.226 7.091 23.591 1.00 2.01 C ATOM 0 H LEU A 4 0.151 8.622 19.741 1.00 24.22 H new ATOM 0 HA LEU A 4 -0.587 10.473 21.459 1.00 32.30 H new ATOM 0 HB2 LEU A 4 0.849 7.871 21.832 1.00 62.42 H new ATOM 0 HB3 LEU A 4 0.626 8.878 23.249 1.00 62.42 H new ATOM 0 HG LEU A 4 -1.861 8.912 22.680 1.00 15.55 H new ATOM 0 HD11 LEU A 4 -2.678 7.042 21.301 1.00 23.54 H new ATOM 0 HD12 LEU A 4 -1.687 8.178 20.355 1.00 23.54 H new ATOM 0 HD13 LEU A 4 -1.000 6.624 20.882 1.00 23.54 H new ATOM 0 HD21 LEU A 4 -2.238 6.701 23.703 1.00 2.01 H new ATOM 0 HD22 LEU A 4 -0.541 6.269 23.382 1.00 2.01 H new ATOM 0 HD23 LEU A 4 -0.925 7.589 24.513 1.00 2.01 H new HETATM 62 N DHA A 5 1.134 11.908 22.502 1.00 13.14 N HETATM 63 CA DHA A 5 2.079 12.770 22.997 1.00 74.44 C HETATM 64 CB DHA A 5 2.909 12.368 23.966 1.00 64.33 C HETATM 65 C DHA A 5 2.153 14.093 22.508 1.00 33.40 C HETATM 66 O DHA A 5 1.372 14.965 22.903 1.00 33.34 O HETATM 0 HB2 DHA A 5 3.660 13.053 24.359 1.00 64.33 H new HETATM 0 HB1 DHA A 5 2.834 11.355 24.362 1.00 64.33 H new HETATM 70 N DBU A 6 3.045 14.297 21.546 1.00 2.13 N HETATM 71 CA DBU A 6 3.145 15.530 20.973 1.00 61.43 C HETATM 72 CB DBU A 6 3.520 16.592 21.702 1.00 22.04 C HETATM 73 CG DBU A 6 3.830 16.403 23.159 1.00 72.44 C HETATM 74 C DBU A 6 2.823 15.694 19.498 1.00 71.01 C HETATM 75 O DBU A 6 3.099 16.731 18.895 1.00 41.42 O HETATM 0 HG3 DBU A 6 2.948 16.018 23.672 1.00 72.44 H new HETATM 0 HG2 DBU A 6 4.651 15.694 23.267 1.00 72.44 H new HETATM 0 HG1 DBU A 6 4.116 17.359 23.597 1.00 72.44 H new HETATM 0 HB DBU A 6 3.598 17.578 21.243 1.00 22.04 H new ATOM 81 N CYS A 7 2.262 14.643 18.909 1.00 15.32 N ATOM 82 CA CYS A 7 1.931 14.648 17.489 1.00 34.14 C ATOM 83 C CYS A 7 0.783 15.612 17.201 1.00 4.15 C ATOM 84 O CYS A 7 0.939 16.569 16.443 1.00 34.14 O ATOM 85 CB CYS A 7 1.555 13.239 17.027 1.00 20.43 C ATOM 86 SG CYS A 7 2.933 12.048 17.076 1.00 0.14 S ATOM 0 H CYS A 7 2.027 13.777 19.393 1.00 15.32 H new ATOM 0 HA CYS A 7 2.810 14.982 16.938 1.00 34.14 H new ATOM 0 HB2 CYS A 7 0.745 12.867 17.654 1.00 20.43 H new ATOM 0 HB3 CYS A 7 1.171 13.293 16.008 1.00 20.43 H new ATOM 91 N ALA A 8 -0.368 15.352 17.812 1.00 1.45 N ATOM 92 CA ALA A 8 -1.540 16.198 17.624 1.00 34.31 C ATOM 93 C ALA A 8 -1.368 17.540 18.327 1.00 32.10 C ATOM 94 O ALA A 8 -2.272 18.376 18.317 1.00 2.44 O ATOM 95 CB ALA A 8 -2.788 15.490 18.131 1.00 12.15 C ATOM 0 H ALA A 8 -0.514 14.563 18.441 1.00 1.45 H new ATOM 0 HA ALA A 8 -1.652 16.389 16.557 1.00 34.31 H new ATOM 0 HB1 ALA A 8 -3.656 16.133 17.985 1.00 12.15 H new ATOM 0 HB2 ALA A 8 -2.928 14.560 17.580 1.00 12.15 H new ATOM 0 HB3 ALA A 8 -2.675 15.269 19.192 1.00 12.15 H new ATOM 101 N ILE A 9 -0.204 17.738 18.936 1.00 13.43 N ATOM 102 CA ILE A 9 0.085 18.979 19.644 1.00 43.53 C ATOM 103 C ILE A 9 0.855 19.951 18.756 1.00 4.32 C ATOM 104 O ILE A 9 0.512 21.131 18.664 1.00 21.31 O ATOM 105 CB ILE A 9 0.897 18.720 20.927 1.00 51.14 C ATOM 106 CG1 ILE A 9 0.225 17.635 21.770 1.00 23.34 C ATOM 107 CG2 ILE A 9 1.046 20.005 21.728 1.00 63.23 C ATOM 108 CD1 ILE A 9 -0.663 18.183 22.865 1.00 2.41 C ATOM 0 H ILE A 9 0.554 17.056 18.953 1.00 13.43 H new ATOM 0 HA ILE A 9 -0.875 19.419 19.914 1.00 43.53 H new ATOM 0 HB ILE A 9 1.891 18.373 20.647 1.00 51.14 H new ATOM 0 HG12 ILE A 9 -0.369 16.996 21.117 1.00 23.34 H new ATOM 0 HG13 ILE A 9 0.994 17.006 22.218 1.00 23.34 H new ATOM 0 HG21 ILE A 9 1.622 19.806 22.632 1.00 63.23 H new ATOM 0 HG22 ILE A 9 1.563 20.752 21.125 1.00 63.23 H new ATOM 0 HG23 ILE A 9 0.060 20.380 22.002 1.00 63.23 H new ATOM 0 HD11 ILE A 9 -1.106 17.357 23.422 1.00 2.41 H new ATOM 0 HD12 ILE A 9 -0.070 18.799 23.541 1.00 2.41 H new ATOM 0 HD13 ILE A 9 -1.454 18.788 22.423 1.00 2.41 H new ATOM 120 N LEU A 10 1.897 19.449 18.103 1.00 61.31 N ATOM 121 CA LEU A 10 2.716 20.272 17.220 1.00 61.22 C ATOM 122 C LEU A 10 2.270 20.124 15.769 1.00 60.24 C ATOM 123 O LEU A 10 3.035 20.384 14.839 1.00 44.22 O ATOM 124 CB LEU A 10 4.191 19.887 17.354 1.00 54.23 C ATOM 125 CG LEU A 10 5.201 21.009 17.113 1.00 64.11 C ATOM 126 CD1 LEU A 10 5.379 21.257 15.623 1.00 71.31 C ATOM 127 CD2 LEU A 10 4.762 22.283 17.819 1.00 40.53 C ATOM 0 H LEU A 10 2.195 18.476 18.168 1.00 61.31 H new ATOM 0 HA LEU A 10 2.590 21.314 17.515 1.00 61.22 H new ATOM 0 HB2 LEU A 10 4.352 19.489 18.356 1.00 54.23 H new ATOM 0 HB3 LEU A 10 4.400 19.080 16.652 1.00 54.23 H new ATOM 0 HG LEU A 10 6.162 20.701 17.526 1.00 64.11 H new ATOM 0 HD11 LEU A 10 6.102 22.059 15.471 1.00 71.31 H new ATOM 0 HD12 LEU A 10 5.741 20.347 15.143 1.00 71.31 H new ATOM 0 HD13 LEU A 10 4.423 21.543 15.185 1.00 71.31 H new ATOM 0 HD21 LEU A 10 5.493 23.071 17.636 1.00 40.53 H new ATOM 0 HD22 LEU A 10 3.790 22.594 17.437 1.00 40.53 H new ATOM 0 HD23 LEU A 10 4.688 22.098 18.891 1.00 40.53 H new HETATM 139 N DAL A 11 1.029 19.707 15.579 1.00 4.20 N HETATM 140 CA DAL A 11 0.484 19.522 14.244 1.00 22.32 C HETATM 141 CB DAL A 11 1.364 18.560 13.451 1.00 54.54 C HETATM 142 C DAL A 11 0.375 20.853 13.502 1.00 74.10 C HETATM 143 O DAL A 11 1.177 21.764 13.708 1.00 71.22 O HETATM 0 HB3 DAL A 11 2.372 18.968 13.374 1.00 54.54 H new HETATM 0 HA DAL A 11 -0.517 19.103 14.343 1.00 22.32 H new ATOM 148 N LYS A 12 -0.626 20.954 12.633 1.00 24.11 N ATOM 149 CA LYS A 12 -0.844 22.168 11.855 1.00 32.51 C ATOM 150 C LYS A 12 -2.158 22.090 11.083 1.00 25.22 C ATOM 151 O LYS A 12 -2.671 21.009 10.792 1.00 51.51 O ATOM 152 CB LYS A 12 0.318 22.392 10.885 1.00 74.05 C ATOM 153 CG LYS A 12 0.751 21.133 10.153 1.00 11.31 C ATOM 154 CD LYS A 12 1.704 21.451 9.014 1.00 65.15 C ATOM 155 CE LYS A 12 1.609 20.417 7.902 1.00 32.11 C ATOM 156 NZ LYS A 12 1.279 19.064 8.430 1.00 52.10 N ATOM 0 H LYS A 12 -1.299 20.210 12.450 1.00 24.11 H new ATOM 0 HA LYS A 12 -0.899 23.009 12.547 1.00 32.51 H new ATOM 0 HB2 LYS A 12 0.029 23.146 10.153 1.00 74.05 H new ATOM 0 HB3 LYS A 12 1.169 22.792 11.437 1.00 74.05 H new ATOM 0 HG2 LYS A 12 1.234 20.452 10.853 1.00 11.31 H new ATOM 0 HG3 LYS A 12 -0.127 20.618 9.762 1.00 11.31 H new ATOM 0 HD2 LYS A 12 1.477 22.439 8.614 1.00 65.15 H new ATOM 0 HD3 LYS A 12 2.726 21.487 9.392 1.00 65.15 H new ATOM 0 HE2 LYS A 12 0.847 20.723 7.185 1.00 32.11 H new ATOM 0 HE3 LYS A 12 2.555 20.376 7.363 1.00 32.11 H new ATOM 0 HZ1 LYS A 12 1.580 18.341 7.745 1.00 52.10 H new ATOM 0 HZ2 LYS A 12 1.774 18.913 9.332 1.00 52.10 H new ATOM 0 HZ3 LYS A 12 0.253 18.991 8.582 1.00 52.10 H new ATOM 170 N PRO A 13 -2.715 23.261 10.742 1.00 44.31 N ATOM 171 CA PRO A 13 -3.974 23.352 9.997 1.00 31.24 C ATOM 172 C PRO A 13 -3.828 22.889 8.552 1.00 64.40 C ATOM 173 O PRO A 13 -2.760 23.022 7.952 1.00 54.14 O ATOM 174 CB PRO A 13 -4.310 24.844 10.049 1.00 13.22 C ATOM 175 CG PRO A 13 -2.996 25.523 10.229 1.00 32.53 C ATOM 176 CD PRO A 13 -2.158 24.588 11.056 1.00 25.42 C ATOM 0 HA PRO A 13 -4.746 22.712 10.423 1.00 31.24 H new ATOM 0 HB2 PRO A 13 -4.802 25.171 9.133 1.00 13.22 H new ATOM 0 HB3 PRO A 13 -4.988 25.069 10.873 1.00 13.22 H new ATOM 0 HG2 PRO A 13 -2.524 25.722 9.267 1.00 32.53 H new ATOM 0 HG3 PRO A 13 -3.118 26.484 10.729 1.00 32.53 H new ATOM 0 HD2 PRO A 13 -1.103 24.654 10.791 1.00 25.42 H new ATOM 0 HD3 PRO A 13 -2.234 24.814 12.120 1.00 25.42 H new ATOM 184 N LEU A 14 -4.905 22.344 7.998 1.00 14.40 N ATOM 185 CA LEU A 14 -4.897 21.862 6.621 1.00 31.44 C ATOM 186 C LEU A 14 -6.294 21.926 6.013 1.00 14.13 C ATOM 187 O LEU A 14 -7.220 22.469 6.615 1.00 41.21 O ATOM 188 CB LEU A 14 -4.370 20.426 6.567 1.00 54.53 C ATOM 189 CG LEU A 14 -5.417 19.321 6.713 1.00 50.41 C ATOM 190 CD1 LEU A 14 -4.771 17.952 6.567 1.00 15.15 C ATOM 191 CD2 LEU A 14 -6.131 19.437 8.052 1.00 71.13 C ATOM 0 H LEU A 14 -5.795 22.225 8.481 1.00 14.40 H new ATOM 0 HA LEU A 14 -4.239 22.507 6.040 1.00 31.44 H new ATOM 0 HB2 LEU A 14 -3.853 20.286 5.618 1.00 54.53 H new ATOM 0 HB3 LEU A 14 -3.628 20.303 7.356 1.00 54.53 H new ATOM 0 HG LEU A 14 -6.155 19.438 5.919 1.00 50.41 H new ATOM 0 HD11 LEU A 14 -5.531 17.178 6.674 1.00 15.15 H new ATOM 0 HD12 LEU A 14 -4.307 17.872 5.584 1.00 15.15 H new ATOM 0 HD13 LEU A 14 -4.012 17.824 7.338 1.00 15.15 H new ATOM 0 HD21 LEU A 14 -6.873 18.643 8.139 1.00 71.13 H new ATOM 0 HD22 LEU A 14 -5.405 19.346 8.860 1.00 71.13 H new ATOM 0 HD23 LEU A 14 -6.627 20.405 8.117 1.00 71.13 H new ATOM 203 N GLY A 15 -6.440 21.366 4.816 1.00 20.43 N ATOM 204 CA GLY A 15 -7.728 21.368 4.147 1.00 1.55 C ATOM 205 C GLY A 15 -8.153 19.983 3.701 1.00 4.54 C ATOM 206 O GLY A 15 -9.306 19.770 3.329 1.00 3.55 O ATOM 0 H GLY A 15 -5.689 20.911 4.297 1.00 20.43 H new ATOM 0 HA2 GLY A 15 -8.482 21.777 4.819 1.00 1.55 H new ATOM 0 HA3 GLY A 15 -7.682 22.027 3.280 1.00 1.55 H new ATOM 210 N ASN A 16 -7.218 19.039 3.737 1.00 2.40 N ATOM 211 CA ASN A 16 -7.501 17.668 3.331 1.00 70.42 C ATOM 212 C ASN A 16 -6.941 16.674 4.344 1.00 71.31 C ATOM 213 O ASN A 16 -5.882 16.085 4.131 1.00 40.20 O ATOM 214 CB ASN A 16 -6.909 17.391 1.947 1.00 32.23 C ATOM 215 CG ASN A 16 -7.269 16.011 1.430 1.00 5.23 C ATOM 216 OD1 ASN A 16 -7.625 15.120 2.202 1.00 51.43 O ATOM 217 ND2 ASN A 16 -7.176 15.829 0.118 1.00 24.52 N ATOM 0 H ASN A 16 -6.258 19.199 4.043 1.00 2.40 H new ATOM 0 HA ASN A 16 -8.583 17.545 3.287 1.00 70.42 H new ATOM 0 HB2 ASN A 16 -7.266 18.144 1.245 1.00 32.23 H new ATOM 0 HB3 ASN A 16 -5.824 17.487 1.993 1.00 32.23 H new ATOM 0 HD21 ASN A 16 -7.404 14.922 -0.288 1.00 24.52 H new ATOM 0 HD22 ASN A 16 -6.877 16.597 -0.483 1.00 24.52 H new ATOM 224 N ASN A 17 -7.661 16.492 5.446 1.00 21.13 N ATOM 225 CA ASN A 17 -7.236 15.569 6.493 1.00 53.12 C ATOM 226 C ASN A 17 -6.759 14.250 5.894 1.00 62.32 C ATOM 227 O ASN A 17 -7.435 13.655 5.056 1.00 55.32 O ATOM 228 CB ASN A 17 -8.384 15.312 7.471 1.00 0.15 C ATOM 229 CG ASN A 17 -7.964 14.438 8.638 1.00 55.32 C ATOM 230 OD1 ASN A 17 -6.938 14.682 9.273 1.00 72.13 O ATOM 231 ND2 ASN A 17 -8.759 13.414 8.925 1.00 61.30 N ATOM 0 H ASN A 17 -8.541 16.971 5.637 1.00 21.13 H new ATOM 0 HA ASN A 17 -6.405 16.025 7.030 1.00 53.12 H new ATOM 0 HB2 ASN A 17 -8.756 16.264 7.849 1.00 0.15 H new ATOM 0 HB3 ASN A 17 -9.209 14.835 6.942 1.00 0.15 H new ATOM 0 HD21 ASN A 17 -8.529 12.791 9.699 1.00 61.30 H new ATOM 0 HD22 ASN A 17 -9.600 13.250 8.371 1.00 61.30 H new ATOM 238 N GLY A 18 -5.587 13.797 6.331 1.00 74.01 N ATOM 239 CA GLY A 18 -5.039 12.551 5.828 1.00 73.11 C ATOM 240 C GLY A 18 -4.671 11.589 6.940 1.00 74.32 C ATOM 241 O GLY A 18 -5.487 10.763 7.351 1.00 70.01 O ATOM 0 H GLY A 18 -5.008 14.271 7.024 1.00 74.01 H new ATOM 0 HA2 GLY A 18 -5.766 12.078 5.168 1.00 73.11 H new ATOM 0 HA3 GLY A 18 -4.154 12.763 5.227 1.00 73.11 H new ATOM 245 N TYR A 19 -3.440 11.693 7.427 1.00 50.11 N ATOM 246 CA TYR A 19 -2.964 10.822 8.495 1.00 13.33 C ATOM 247 C TYR A 19 -2.672 11.622 9.761 1.00 51.41 C ATOM 248 O TYR A 19 -3.016 12.801 9.858 1.00 41.20 O ATOM 249 CB TYR A 19 -1.707 10.074 8.050 1.00 62.12 C ATOM 250 CG TYR A 19 -1.537 8.726 8.714 1.00 50.30 C ATOM 251 CD1 TYR A 19 -2.448 7.701 8.493 1.00 70.11 C ATOM 252 CD2 TYR A 19 -0.465 8.478 9.562 1.00 45.10 C ATOM 253 CE1 TYR A 19 -2.297 6.468 9.098 1.00 11.43 C ATOM 254 CE2 TYR A 19 -0.305 7.248 10.170 1.00 2.25 C ATOM 255 CZ TYR A 19 -1.224 6.247 9.936 1.00 61.21 C ATOM 256 OH TYR A 19 -1.069 5.020 10.540 1.00 52.03 O ATOM 0 H TYR A 19 -2.753 12.372 7.099 1.00 50.11 H new ATOM 0 HA TYR A 19 -3.749 10.099 8.717 1.00 13.33 H new ATOM 0 HB2 TYR A 19 -1.740 9.936 6.969 1.00 62.12 H new ATOM 0 HB3 TYR A 19 -0.833 10.689 8.266 1.00 62.12 H new ATOM 0 HD1 TYR A 19 -3.289 7.871 7.837 1.00 70.11 H new ATOM 0 HD2 TYR A 19 0.256 9.260 9.749 1.00 45.10 H new ATOM 0 HE1 TYR A 19 -3.015 5.682 8.916 1.00 11.43 H new ATOM 0 HE2 TYR A 19 0.535 7.071 10.825 1.00 2.25 H new ATOM 0 HH TYR A 19 -0.263 5.029 11.097 1.00 52.03 H new ATOM 266 N LEU A 20 -2.035 10.973 10.729 1.00 45.50 N ATOM 267 CA LEU A 20 -1.694 11.623 11.990 1.00 1.00 C ATOM 268 C LEU A 20 -0.560 12.625 11.798 1.00 63.43 C ATOM 269 O LEU A 20 -0.019 12.764 10.700 1.00 33.30 O ATOM 270 CB LEU A 20 -1.295 10.578 13.033 1.00 33.14 C ATOM 271 CG LEU A 20 -2.171 9.326 13.098 1.00 64.24 C ATOM 272 CD1 LEU A 20 -1.940 8.580 14.403 1.00 74.23 C ATOM 273 CD2 LEU A 20 -3.639 9.693 12.943 1.00 12.21 C ATOM 0 H LEU A 20 -1.744 9.997 10.665 1.00 45.50 H new ATOM 0 HA LEU A 20 -2.574 12.162 12.342 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -0.269 10.269 12.834 1.00 33.14 H new ATOM 0 HB3 LEU A 20 -1.301 11.053 14.014 1.00 33.14 H new ATOM 0 HG LEU A 20 -1.893 8.669 12.274 1.00 64.24 H new ATOM 0 HD11 LEU A 20 -2.572 7.692 14.431 1.00 74.23 H new ATOM 0 HD12 LEU A 20 -0.894 8.283 14.472 1.00 74.23 H new ATOM 0 HD13 LEU A 20 -2.189 9.229 15.242 1.00 74.23 H new ATOM 0 HD21 LEU A 20 -4.247 8.790 12.992 1.00 12.21 H new ATOM 0 HD22 LEU A 20 -3.931 10.371 13.745 1.00 12.21 H new ATOM 0 HD23 LEU A 20 -3.792 10.182 11.981 1.00 12.21 H new ATOM 285 N CYS A 21 -0.202 13.319 12.873 1.00 41.04 N ATOM 286 CA CYS A 21 0.869 14.307 12.824 1.00 63.40 C ATOM 287 C CYS A 21 2.200 13.687 13.240 1.00 21.41 C ATOM 288 O CYS A 21 2.325 12.464 13.326 1.00 41.12 O ATOM 289 CB CYS A 21 0.540 15.492 13.733 1.00 0.23 C ATOM 290 SG CYS A 21 0.498 17.098 12.875 1.00 51.41 S ATOM 0 H CYS A 21 -0.638 13.215 13.789 1.00 41.04 H new ATOM 0 HA CYS A 21 0.958 14.660 11.796 1.00 63.40 H new ATOM 0 HB2 CYS A 21 -0.428 15.318 14.203 1.00 0.23 H new ATOM 0 HB3 CYS A 21 1.279 15.539 14.533 1.00 0.23 H new HETATM 295 N DBB A 22 3.184 14.533 13.496 1.00 55.25 N HETATM 296 CA DBB A 22 4.505 14.078 13.894 1.00 72.41 C HETATM 297 C DBB A 22 5.181 13.329 12.761 1.00 71.43 C HETATM 298 O DBB A 22 5.919 12.371 12.992 1.00 2.01 O HETATM 299 CB DBB A 22 5.389 15.265 14.328 1.00 42.43 C HETATM 300 CG DBB A 22 4.638 16.075 15.384 1.00 52.40 C HETATM 0 HG3 DBB A 22 3.703 16.445 14.962 1.00 52.40 H new HETATM 0 HG2 DBB A 22 4.422 15.441 16.244 1.00 52.40 H new HETATM 0 HG1 DBB A 22 5.252 16.918 15.700 1.00 52.40 H new HETATM 0 HB2 DBB A 22 5.627 15.893 13.469 1.00 42.43 H new HETATM 0 HA DBB A 22 4.380 13.403 14.741 1.00 72.41 H new ATOM 307 N VAL A 23 4.913 13.754 11.530 1.00 13.02 N ATOM 308 CA VAL A 23 5.484 13.106 10.356 1.00 43.23 C ATOM 309 C VAL A 23 6.153 14.123 9.438 1.00 54.43 C ATOM 310 O VAL A 23 5.693 15.260 9.318 1.00 61.01 O ATOM 311 CB VAL A 23 4.411 12.340 9.560 1.00 64.43 C ATOM 312 CG1 VAL A 23 5.061 11.383 8.571 1.00 2.24 C ATOM 313 CG2 VAL A 23 3.480 11.593 10.503 1.00 4.22 C ATOM 0 H VAL A 23 4.304 14.545 11.320 1.00 13.02 H new ATOM 0 HA VAL A 23 6.231 12.399 10.717 1.00 43.23 H new ATOM 0 HB VAL A 23 3.819 13.061 8.996 1.00 64.43 H new ATOM 0 HG11 VAL A 23 4.287 10.851 8.018 1.00 2.24 H new ATOM 0 HG12 VAL A 23 5.683 11.946 7.875 1.00 2.24 H new ATOM 0 HG13 VAL A 23 5.679 10.666 9.111 1.00 2.24 H new ATOM 0 HG21 VAL A 23 2.728 11.057 9.923 1.00 4.22 H new ATOM 0 HG22 VAL A 23 4.056 10.882 11.095 1.00 4.22 H new ATOM 0 HG23 VAL A 23 2.988 12.304 11.167 1.00 4.22 H new HETATM 323 N DBB A 24 7.232 13.709 8.796 1.00 41.03 N HETATM 324 CA DBB A 24 7.971 14.578 7.895 1.00 10.24 C HETATM 325 C DBB A 24 8.829 15.557 8.675 1.00 51.41 C HETATM 326 O DBB A 24 8.816 15.564 9.906 1.00 20.20 O HETATM 327 CB DBB A 24 8.863 13.754 6.943 1.00 2.44 C HETATM 328 CG DBB A 24 8.230 12.377 6.748 1.00 21.12 C HETATM 0 HG3 DBB A 24 8.152 11.873 7.711 1.00 21.12 H new HETATM 0 HG2 DBB A 24 7.235 12.491 6.317 1.00 21.12 H new HETATM 0 HG1 DBB A 24 8.850 11.783 6.077 1.00 21.12 H new HETATM 0 HB2 DBB A 24 9.866 13.654 7.357 1.00 2.44 H new HETATM 0 HA DBB A 24 7.244 15.135 7.304 1.00 10.24 H new ATOM 335 N LYS A 25 9.591 16.374 7.956 1.00 4.42 N ATOM 336 CA LYS A 25 10.476 17.348 8.586 1.00 54.02 C ATOM 337 C LYS A 25 9.993 17.692 9.991 1.00 1.22 C ATOM 338 O LYS A 25 10.797 17.917 10.895 1.00 43.31 O ATOM 339 CB LYS A 25 10.555 18.619 7.737 1.00 64.11 C ATOM 340 CG LYS A 25 11.928 18.863 7.135 1.00 63.12 C ATOM 341 CD LYS A 25 11.828 19.491 5.755 1.00 64.02 C ATOM 342 CE LYS A 25 12.203 20.965 5.785 1.00 63.34 C ATOM 343 NZ LYS A 25 12.802 21.411 4.496 1.00 22.13 N ATOM 0 H LYS A 25 9.614 16.381 6.936 1.00 4.42 H new ATOM 0 HA LYS A 25 11.469 16.905 8.660 1.00 54.02 H new ATOM 0 HB2 LYS A 25 9.821 18.556 6.934 1.00 64.11 H new ATOM 0 HB3 LYS A 25 10.280 19.475 8.353 1.00 64.11 H new ATOM 0 HG2 LYS A 25 12.504 19.515 7.792 1.00 63.12 H new ATOM 0 HG3 LYS A 25 12.470 17.920 7.068 1.00 63.12 H new ATOM 0 HD2 LYS A 25 12.485 18.961 5.065 1.00 64.02 H new ATOM 0 HD3 LYS A 25 10.812 19.381 5.377 1.00 64.02 H new ATOM 0 HE2 LYS A 25 11.316 21.561 5.999 1.00 63.34 H new ATOM 0 HE3 LYS A 25 12.910 21.144 6.595 1.00 63.34 H new ATOM 0 HZ1 LYS A 25 13.044 22.421 4.557 1.00 22.13 H new ATOM 0 HZ2 LYS A 25 13.663 20.860 4.304 1.00 22.13 H new ATOM 0 HZ3 LYS A 25 12.118 21.264 3.726 1.00 22.13 H new ATOM 357 N GLU A 26 8.676 17.730 10.167 1.00 31.34 N ATOM 358 CA GLU A 26 8.088 18.046 11.464 1.00 70.12 C ATOM 359 C GLU A 26 8.710 17.193 12.566 1.00 51.02 C ATOM 360 O GLU A 26 9.115 17.706 13.609 1.00 22.24 O ATOM 361 CB GLU A 26 6.574 17.828 11.429 1.00 52.44 C ATOM 362 CG GLU A 26 5.940 18.173 10.091 1.00 3.23 C ATOM 363 CD GLU A 26 4.430 18.287 10.173 1.00 24.11 C ATOM 364 OE1 GLU A 26 3.941 19.159 10.921 1.00 5.51 O ATOM 365 OE2 GLU A 26 3.738 17.504 9.490 1.00 30.00 O ATOM 0 H GLU A 26 7.996 17.546 9.429 1.00 31.34 H new ATOM 0 HA GLU A 26 8.292 19.094 11.681 1.00 70.12 H new ATOM 0 HB2 GLU A 26 6.360 16.786 11.665 1.00 52.44 H new ATOM 0 HB3 GLU A 26 6.110 18.433 12.208 1.00 52.44 H new ATOM 0 HG2 GLU A 26 6.353 19.115 9.730 1.00 3.23 H new ATOM 0 HG3 GLU A 26 6.204 17.408 9.360 1.00 3.23 H new ATOM 372 N CYS A 27 8.781 15.888 12.326 1.00 24.14 N ATOM 373 CA CYS A 27 9.352 14.962 13.297 1.00 3.12 C ATOM 374 C CYS A 27 10.501 14.168 12.682 1.00 41.44 C ATOM 375 O CYS A 27 11.294 13.552 13.393 1.00 42.33 O ATOM 376 CB CYS A 27 8.276 14.005 13.814 1.00 3.24 C ATOM 377 SG CYS A 27 7.047 14.789 14.907 1.00 23.10 S ATOM 0 H CYS A 27 8.450 15.448 11.467 1.00 24.14 H new ATOM 0 HA CYS A 27 9.742 15.545 14.131 1.00 3.12 H new ATOM 0 HB2 CYS A 27 7.759 13.562 12.963 1.00 3.24 H new ATOM 0 HB3 CYS A 27 8.759 13.190 14.353 1.00 3.24 H new ATOM 382 N MET A 28 10.583 14.189 11.355 1.00 21.13 N ATOM 383 CA MET A 28 11.636 13.473 10.644 1.00 75.41 C ATOM 384 C MET A 28 12.357 14.396 9.667 1.00 75.53 C ATOM 385 O MET A 28 11.786 14.864 8.682 1.00 75.14 O ATOM 386 CB MET A 28 11.050 12.274 9.894 1.00 14.53 C ATOM 387 CG MET A 28 11.958 11.056 9.891 1.00 4.01 C ATOM 388 SD MET A 28 11.042 9.506 9.791 1.00 1.34 S ATOM 389 CE MET A 28 11.619 8.873 8.219 1.00 71.44 C ATOM 0 H MET A 28 9.934 14.693 10.751 1.00 21.13 H new ATOM 0 HA MET A 28 12.358 13.116 11.378 1.00 75.41 H new ATOM 0 HB2 MET A 28 10.096 12.004 10.346 1.00 14.53 H new ATOM 0 HB3 MET A 28 10.844 12.566 8.864 1.00 14.53 H new ATOM 0 HG2 MET A 28 12.645 11.122 9.048 1.00 4.01 H new ATOM 0 HG3 MET A 28 12.564 11.057 10.797 1.00 4.01 H new ATOM 0 HE1 MET A 28 11.141 7.915 8.015 1.00 71.44 H new ATOM 0 HE2 MET A 28 11.368 9.580 7.428 1.00 71.44 H new ATOM 0 HE3 MET A 28 12.700 8.739 8.256 1.00 71.44 H new ATOM 399 N PRO A 29 13.641 14.665 9.943 1.00 21.34 N ATOM 400 CA PRO A 29 14.467 15.534 9.100 1.00 23.40 C ATOM 401 C PRO A 29 14.789 14.897 7.752 1.00 10.41 C ATOM 402 O PRO A 29 15.241 15.573 6.828 1.00 3.31 O ATOM 403 CB PRO A 29 15.745 15.717 9.923 1.00 34.44 C ATOM 404 CG PRO A 29 15.811 14.509 10.793 1.00 62.32 C ATOM 405 CD PRO A 29 14.386 14.141 11.101 1.00 61.14 C ATOM 0 HA PRO A 29 13.961 16.469 8.860 1.00 23.40 H new ATOM 0 HB2 PRO A 29 16.622 15.791 9.281 1.00 34.44 H new ATOM 0 HB3 PRO A 29 15.707 16.631 10.516 1.00 34.44 H new ATOM 0 HG2 PRO A 29 16.324 13.691 10.287 1.00 62.32 H new ATOM 0 HG3 PRO A 29 16.367 14.717 11.707 1.00 62.32 H new ATOM 0 HD2 PRO A 29 14.263 13.063 11.204 1.00 61.14 H new ATOM 0 HD3 PRO A 29 14.047 14.591 12.034 1.00 61.14 H new ATOM 413 N SER A 30 14.552 13.594 7.647 1.00 64.33 N ATOM 414 CA SER A 30 14.820 12.866 6.412 1.00 64.40 C ATOM 415 C SER A 30 13.710 13.098 5.392 1.00 13.22 C ATOM 416 O SER A 30 13.443 12.248 4.542 1.00 45.32 O ATOM 417 CB SER A 30 14.961 11.369 6.698 1.00 53.13 C ATOM 418 OG SER A 30 15.691 10.720 5.671 1.00 11.21 O ATOM 0 H SER A 30 14.175 13.021 8.402 1.00 64.33 H new ATOM 0 HA SER A 30 15.756 13.239 5.995 1.00 64.40 H new ATOM 0 HB2 SER A 30 15.465 11.224 7.654 1.00 53.13 H new ATOM 0 HB3 SER A 30 13.973 10.918 6.787 1.00 53.13 H new ATOM 0 HG SER A 30 15.294 10.935 4.801 1.00 11.21 H new ATOM 424 N CYS A 31 13.064 14.256 5.484 1.00 61.03 N ATOM 425 CA CYS A 31 11.982 14.603 4.571 1.00 74.21 C ATOM 426 C CYS A 31 12.506 15.410 3.387 1.00 60.12 C ATOM 427 O CYS A 31 12.578 16.637 3.442 1.00 31.31 O ATOM 428 CB CYS A 31 10.901 15.399 5.306 1.00 25.44 C ATOM 429 SG CYS A 31 9.267 14.594 5.324 1.00 62.04 S ATOM 0 H CYS A 31 13.272 14.970 6.182 1.00 61.03 H new ATOM 0 HA CYS A 31 11.549 13.677 4.194 1.00 74.21 H new ATOM 0 HB2 CYS A 31 11.223 15.566 6.334 1.00 25.44 H new ATOM 0 HB3 CYS A 31 10.806 16.379 4.839 1.00 25.44 H new ATOM 434 N ASN A 32 12.871 14.711 2.317 1.00 51.23 N ATOM 435 CA ASN A 32 13.389 15.362 1.119 1.00 41.30 C ATOM 436 C ASN A 32 12.281 15.573 0.092 1.00 71.03 C ATOM 437 O ASN A 32 12.550 15.823 -1.083 1.00 12.31 O ATOM 438 CB ASN A 32 14.516 14.528 0.506 1.00 33.34 C ATOM 439 CG ASN A 32 14.027 13.190 -0.013 1.00 70.45 C ATOM 440 OD1 ASN A 32 14.072 12.182 0.693 1.00 3.51 O ATOM 441 ND2 ASN A 32 13.556 13.174 -1.255 1.00 64.42 N ATOM 0 H ASN A 32 12.818 13.694 2.255 1.00 51.23 H new ATOM 0 HA ASN A 32 13.783 16.336 1.407 1.00 41.30 H new ATOM 0 HB2 ASN A 32 14.975 15.086 -0.310 1.00 33.34 H new ATOM 0 HB3 ASN A 32 15.291 14.363 1.254 1.00 33.34 H new ATOM 0 HD21 ASN A 32 13.213 12.303 -1.659 1.00 64.42 H new ATOM 0 HD22 ASN A 32 13.537 14.033 -1.804 1.00 64.42 H new TER 448 ASN A 32