USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, 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 H2 : 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 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 Set 1.1: A 16 ASN : amide:sc= -4.01 K(o=-12,f=-5.1!) USER MOD Set 1.2: A 17 ASN : amide:sc= -8.35! K(o=-12!,f=-3) USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= -0.0042 (180deg=-0.0913) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0494 (180deg=-0.321) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -51:sc= 0.206 USER MOD Single : A 32 ASN : amide:sc= -1.24! C(o=-1.2!,f=-5.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 8.238 10.806 19.594 1.00 54.20 C HETATM 2 C3 2KT A 1 7.530 11.870 19.420 1.00 41.03 C HETATM 3 C2 2KT A 1 6.348 11.792 19.885 1.00 42.32 C HETATM 4 O3 2KT A 1 6.052 12.292 20.973 1.00 33.41 O HETATM 5 C1 2KT A 1 5.395 11.158 19.190 1.00 60.35 C HETATM 6 O1 2KT A 1 5.713 10.632 18.123 1.00 73.55 O HETATM 0 H43 2KT A 1 8.327 10.599 20.660 1.00 54.20 H new HETATM 0 H42 2KT A 1 7.755 9.963 19.100 1.00 54.20 H new HETATM 0 H41 2KT A 1 9.231 10.956 19.169 1.00 54.20 H new HETATM 0 H32 2KT A 1 8.038 12.712 19.890 1.00 41.03 H new HETATM 0 H31 2KT A 1 7.475 12.086 18.353 1.00 41.03 H new ATOM 12 N ILE A 2 4.158 11.123 19.674 1.00 23.10 N ATOM 13 CA ILE A 2 3.078 10.450 18.963 1.00 44.01 C ATOM 14 C ILE A 2 2.730 11.183 17.672 1.00 63.44 C ATOM 15 O ILE A 2 3.342 12.199 17.341 1.00 41.34 O ATOM 16 CB ILE A 2 1.813 10.340 19.834 1.00 24.43 C ATOM 17 CG1 ILE A 2 1.534 11.670 20.538 1.00 65.44 C ATOM 18 CG2 ILE A 2 1.967 9.218 20.851 1.00 11.52 C ATOM 19 CD1 ILE A 2 0.106 11.813 21.014 1.00 51.44 C ATOM 0 HA ILE A 2 3.434 9.447 18.725 1.00 44.01 H new ATOM 0 HB ILE A 2 0.965 10.107 19.190 1.00 24.43 H new ATOM 0 HG12 ILE A 2 2.205 11.768 21.392 1.00 65.44 H new ATOM 0 HG13 ILE A 2 1.765 12.488 19.856 1.00 65.44 H new ATOM 0 HG21 ILE A 2 1.065 9.152 21.460 1.00 11.52 H new ATOM 0 HG22 ILE A 2 2.123 8.273 20.330 1.00 11.52 H new ATOM 0 HG23 ILE A 2 2.824 9.424 21.493 1.00 11.52 H new ATOM 0 HD11 ILE A 2 -0.019 12.779 21.503 1.00 51.44 H new ATOM 0 HD12 ILE A 2 -0.570 11.748 20.161 1.00 51.44 H new ATOM 0 HD13 ILE A 2 -0.123 11.016 21.721 1.00 51.44 H new HETATM 31 N DBB A 3 1.749 10.663 16.952 1.00 4.35 N HETATM 32 CA DBB A 3 1.320 11.257 15.697 1.00 21.23 C HETATM 33 C DBB A 3 1.704 10.374 14.525 1.00 70.15 C HETATM 34 O DBB A 3 1.073 10.423 13.468 1.00 64.35 O HETATM 35 CB DBB A 3 -0.205 11.489 15.691 1.00 34.22 C HETATM 36 CG DBB A 3 -0.667 11.746 17.125 1.00 15.53 C HETATM 0 HG3 DBB A 3 -0.426 10.882 17.745 1.00 15.53 H new HETATM 0 HG2 DBB A 3 -0.160 12.627 17.518 1.00 15.53 H new HETATM 0 HG1 DBB A 3 -1.744 11.912 17.136 1.00 15.53 H new HETATM 0 HB2 DBB A 3 -0.718 10.620 15.279 1.00 34.22 H new HETATM 0 HA DBB A 3 1.824 12.219 15.597 1.00 21.23 H new ATOM 43 N LEU A 4 2.753 9.579 14.704 1.00 32.34 N ATOM 44 CA LEU A 4 3.235 8.697 13.647 1.00 52.12 C ATOM 45 C LEU A 4 2.087 8.245 12.749 1.00 2.14 C ATOM 46 O LEU A 4 1.064 7.766 13.249 1.00 24.32 O ATOM 47 CB LEU A 4 3.935 7.479 14.251 1.00 21.30 C ATOM 48 CG LEU A 4 5.392 7.680 14.668 1.00 43.41 C ATOM 49 CD1 LEU A 4 5.494 8.735 15.759 1.00 44.23 C ATOM 50 CD2 LEU A 4 6.000 6.366 15.136 1.00 51.10 C ATOM 0 H LEU A 4 3.286 9.527 15.572 1.00 32.34 H new ATOM 0 HA LEU A 4 3.949 9.254 13.040 1.00 52.12 H new ATOM 0 HB2 LEU A 4 3.369 7.156 15.125 1.00 21.30 H new ATOM 0 HB3 LEU A 4 3.894 6.665 13.527 1.00 21.30 H new ATOM 0 HG LEU A 4 5.953 8.028 13.801 1.00 43.41 H new ATOM 0 HD11 LEU A 4 6.538 8.865 16.043 1.00 44.23 H new ATOM 0 HD12 LEU A 4 5.099 9.681 15.389 1.00 44.23 H new ATOM 0 HD13 LEU A 4 4.918 8.417 16.628 1.00 44.23 H new ATOM 0 HD21 LEU A 4 7.037 6.529 15.429 1.00 51.10 H new ATOM 0 HD22 LEU A 4 5.437 5.988 15.990 1.00 51.10 H new ATOM 0 HD23 LEU A 4 5.962 5.638 14.325 1.00 51.10 H new HETATM 62 N DHA A 5 2.269 8.400 11.440 1.00 42.10 N HETATM 63 CA DHA A 5 1.306 8.025 10.540 1.00 60.33 C HETATM 64 CB DHA A 5 0.938 6.741 10.449 1.00 0.22 C HETATM 65 C DHA A 5 0.727 8.986 9.683 1.00 51.33 C HETATM 66 O DHA A 5 1.312 9.370 8.664 1.00 31.13 O HETATM 0 HB2 DHA A 5 0.172 6.443 9.733 1.00 0.22 H new HETATM 0 HB1 DHA A 5 1.404 5.994 11.091 1.00 0.22 H new HETATM 70 N DBU A 6 -0.425 9.501 10.097 1.00 31.42 N HETATM 71 CA DBU A 6 -1.027 10.479 9.364 1.00 51.31 C HETATM 72 CB DBU A 6 -1.494 10.218 8.133 1.00 43.24 C HETATM 73 CG DBU A 6 -1.344 8.833 7.576 1.00 75.41 C HETATM 74 C DBU A 6 -1.162 11.874 9.950 1.00 72.42 C HETATM 75 O DBU A 6 -1.828 12.742 9.386 1.00 14.40 O HETATM 0 HG3 DBU A 6 -0.287 8.573 7.527 1.00 75.41 H new HETATM 0 HG2 DBU A 6 -1.863 8.123 8.221 1.00 75.41 H new HETATM 0 HG1 DBU A 6 -1.773 8.795 6.575 1.00 75.41 H new HETATM 0 HB DBU A 6 -1.975 11.001 7.547 1.00 43.24 H new ATOM 81 N CYS A 7 -0.547 12.074 11.111 1.00 75.13 N ATOM 82 CA CYS A 7 -0.622 13.354 11.805 1.00 23.42 C ATOM 83 C CYS A 7 -0.121 14.486 10.914 1.00 43.15 C ATOM 84 O CYS A 7 -0.909 15.183 10.275 1.00 34.34 O ATOM 85 CB CYS A 7 0.198 13.305 13.096 1.00 0.41 C ATOM 86 SG CYS A 7 -0.756 12.803 14.564 1.00 12.34 S ATOM 0 H CYS A 7 0.009 11.366 11.591 1.00 75.13 H new ATOM 0 HA CYS A 7 -1.666 13.545 12.052 1.00 23.42 H new ATOM 0 HB2 CYS A 7 1.028 12.611 12.961 1.00 0.41 H new ATOM 0 HB3 CYS A 7 0.631 14.289 13.276 1.00 0.41 H new ATOM 91 N ALA A 8 1.196 14.663 10.875 1.00 11.31 N ATOM 92 CA ALA A 8 1.803 15.709 10.061 1.00 75.23 C ATOM 93 C ALA A 8 1.635 15.413 8.574 1.00 11.41 C ATOM 94 O ALA A 8 2.049 16.203 7.724 1.00 33.24 O ATOM 95 CB ALA A 8 3.276 15.860 10.408 1.00 62.12 C ATOM 0 H ALA A 8 1.863 14.095 11.398 1.00 11.31 H new ATOM 0 HA ALA A 8 1.292 16.647 10.278 1.00 75.23 H new ATOM 0 HB1 ALA A 8 3.716 16.644 9.792 1.00 62.12 H new ATOM 0 HB2 ALA A 8 3.377 16.125 11.460 1.00 62.12 H new ATOM 0 HB3 ALA A 8 3.792 14.919 10.220 1.00 62.12 H new ATOM 101 N ILE A 9 1.027 14.273 8.267 1.00 32.42 N ATOM 102 CA ILE A 9 0.805 13.874 6.883 1.00 53.22 C ATOM 103 C ILE A 9 -0.477 14.490 6.333 1.00 74.34 C ATOM 104 O ILE A 9 -0.567 14.807 5.146 1.00 74.43 O ATOM 105 CB ILE A 9 0.726 12.342 6.743 1.00 4.45 C ATOM 106 CG1 ILE A 9 2.073 11.707 7.094 1.00 4.03 C ATOM 107 CG2 ILE A 9 0.306 11.960 5.332 1.00 34.34 C ATOM 108 CD1 ILE A 9 2.284 10.349 6.462 1.00 41.35 C ATOM 0 H ILE A 9 0.679 13.609 8.958 1.00 32.42 H new ATOM 0 HA ILE A 9 1.657 14.239 6.309 1.00 53.22 H new ATOM 0 HB ILE A 9 -0.024 11.966 7.438 1.00 4.45 H new ATOM 0 HG12 ILE A 9 2.874 12.375 6.777 1.00 4.03 H new ATOM 0 HG13 ILE A 9 2.149 11.610 8.177 1.00 4.03 H new ATOM 0 HG21 ILE A 9 0.255 10.874 5.249 1.00 34.34 H new ATOM 0 HG22 ILE A 9 -0.673 12.387 5.116 1.00 34.34 H new ATOM 0 HG23 ILE A 9 1.035 12.344 4.619 1.00 34.34 H new ATOM 0 HD11 ILE A 9 3.259 9.959 6.754 1.00 41.35 H new ATOM 0 HD12 ILE A 9 1.504 9.666 6.799 1.00 41.35 H new ATOM 0 HD13 ILE A 9 2.241 10.442 5.377 1.00 41.35 H new ATOM 120 N LEU A 10 -1.467 14.658 7.203 1.00 60.13 N ATOM 121 CA LEU A 10 -2.745 15.238 6.805 1.00 51.01 C ATOM 122 C LEU A 10 -2.730 16.754 6.972 1.00 55.12 C ATOM 123 O LEU A 10 -3.715 17.355 7.405 1.00 51.32 O ATOM 124 CB LEU A 10 -3.881 14.633 7.632 1.00 53.43 C ATOM 125 CG LEU A 10 -5.255 14.600 6.961 1.00 11.22 C ATOM 126 CD1 LEU A 10 -5.291 13.542 5.870 1.00 71.40 C ATOM 127 CD2 LEU A 10 -6.345 14.344 7.992 1.00 53.05 C ATOM 0 H LEU A 10 -1.409 14.401 8.188 1.00 60.13 H new ATOM 0 HA LEU A 10 -2.909 15.009 5.752 1.00 51.01 H new ATOM 0 HB2 LEU A 10 -3.605 13.613 7.900 1.00 53.43 H new ATOM 0 HB3 LEU A 10 -3.966 15.195 8.562 1.00 53.43 H new ATOM 0 HG LEU A 10 -5.438 15.571 6.502 1.00 11.22 H new ATOM 0 HD11 LEU A 10 -6.276 13.533 5.404 1.00 71.40 H new ATOM 0 HD12 LEU A 10 -4.536 13.769 5.118 1.00 71.40 H new ATOM 0 HD13 LEU A 10 -5.087 12.564 6.305 1.00 71.40 H new ATOM 0 HD21 LEU A 10 -7.316 14.324 7.497 1.00 53.05 H new ATOM 0 HD22 LEU A 10 -6.166 13.386 8.480 1.00 53.05 H new ATOM 0 HD23 LEU A 10 -6.334 15.139 8.738 1.00 53.05 H new HETATM 139 N DAL A 11 -1.612 17.369 6.625 1.00 31.31 N HETATM 140 CA DAL A 11 -1.469 18.811 6.740 1.00 61.22 C HETATM 141 CB DAL A 11 -0.120 19.247 6.177 1.00 1.40 C HETATM 142 C DAL A 11 -1.593 19.265 8.194 1.00 64.33 C HETATM 143 O DAL A 11 -1.258 18.527 9.121 1.00 44.11 O HETATM 0 HB2 DAL A 11 -0.055 18.963 5.127 1.00 1.40 H new HETATM 0 HB1 DAL A 11 -0.021 20.329 6.267 1.00 1.40 H new HETATM 0 HA DAL A 11 -2.271 19.277 6.167 1.00 61.22 H new HETATM 0 H DAL A 11 -0.863 16.813 6.212 1.00 31.31 H new ATOM 148 N LYS A 12 -2.074 20.489 8.382 1.00 23.21 N ATOM 149 CA LYS A 12 -2.241 21.048 9.718 1.00 0.41 C ATOM 150 C LYS A 12 -3.677 21.513 9.938 1.00 72.15 C ATOM 151 O LYS A 12 -3.931 22.600 10.457 1.00 50.03 O ATOM 152 CB LYS A 12 -1.278 22.219 9.927 1.00 24.14 C ATOM 153 CG LYS A 12 -1.214 23.173 8.747 1.00 14.14 C ATOM 154 CD LYS A 12 -0.471 24.450 9.102 1.00 14.22 C ATOM 155 CE LYS A 12 0.153 25.092 7.873 1.00 61.44 C ATOM 156 NZ LYS A 12 1.354 24.344 7.407 1.00 40.33 N ATOM 0 H LYS A 12 -2.355 21.113 7.626 1.00 23.21 H new ATOM 0 HA LYS A 12 -2.016 20.265 10.443 1.00 0.41 H new ATOM 0 HB2 LYS A 12 -1.581 22.773 10.815 1.00 24.14 H new ATOM 0 HB3 LYS A 12 -0.280 21.827 10.121 1.00 24.14 H new ATOM 0 HG2 LYS A 12 -0.718 22.684 7.909 1.00 14.14 H new ATOM 0 HG3 LYS A 12 -2.225 23.418 8.421 1.00 14.14 H new ATOM 0 HD2 LYS A 12 -1.158 25.153 9.572 1.00 14.22 H new ATOM 0 HD3 LYS A 12 0.307 24.228 9.833 1.00 14.22 H new ATOM 0 HE2 LYS A 12 -0.584 25.133 7.071 1.00 61.44 H new ATOM 0 HE3 LYS A 12 0.432 26.121 8.102 1.00 61.44 H new ATOM 0 HZ1 LYS A 12 1.894 24.934 6.742 1.00 40.33 H new ATOM 0 HZ2 LYS A 12 1.953 24.106 8.223 1.00 40.33 H new ATOM 0 HZ3 LYS A 12 1.055 23.470 6.930 1.00 40.33 H new ATOM 170 N PRO A 13 -4.640 20.671 9.535 1.00 75.30 N ATOM 171 CA PRO A 13 -6.068 20.973 9.679 1.00 5.25 C ATOM 172 C PRO A 13 -6.520 20.951 11.135 1.00 34.44 C ATOM 173 O PRO A 13 -5.699 20.995 12.052 1.00 32.34 O ATOM 174 CB PRO A 13 -6.749 19.853 8.890 1.00 73.10 C ATOM 175 CG PRO A 13 -5.775 18.726 8.913 1.00 10.12 C ATOM 176 CD PRO A 13 -4.411 19.358 8.908 1.00 4.22 C ATOM 0 HA PRO A 13 -6.312 21.973 9.321 1.00 5.25 H new ATOM 0 HB2 PRO A 13 -7.696 19.567 9.347 1.00 73.10 H new ATOM 0 HB3 PRO A 13 -6.969 20.165 7.869 1.00 73.10 H new ATOM 0 HG2 PRO A 13 -5.915 18.107 9.799 1.00 10.12 H new ATOM 0 HG3 PRO A 13 -5.908 18.078 8.047 1.00 10.12 H new ATOM 0 HD2 PRO A 13 -3.691 18.764 9.471 1.00 4.22 H new ATOM 0 HD3 PRO A 13 -4.019 19.459 7.896 1.00 4.22 H new ATOM 184 N LEU A 14 -7.831 20.881 11.341 1.00 1.24 N ATOM 185 CA LEU A 14 -8.393 20.852 12.687 1.00 13.01 C ATOM 186 C LEU A 14 -9.407 19.721 12.829 1.00 11.22 C ATOM 187 O LEU A 14 -9.699 19.011 11.868 1.00 24.31 O ATOM 188 CB LEU A 14 -9.057 22.191 13.013 1.00 40.22 C ATOM 189 CG LEU A 14 -10.355 22.497 12.264 1.00 22.22 C ATOM 190 CD1 LEU A 14 -11.072 23.678 12.899 1.00 2.13 C ATOM 191 CD2 LEU A 14 -10.071 22.770 10.794 1.00 2.44 C ATOM 0 H LEU A 14 -8.524 20.843 10.594 1.00 1.24 H new ATOM 0 HA LEU A 14 -7.579 20.676 13.390 1.00 13.01 H new ATOM 0 HB2 LEU A 14 -9.263 22.221 14.083 1.00 40.22 H new ATOM 0 HB3 LEU A 14 -8.344 22.988 12.803 1.00 40.22 H new ATOM 0 HG LEU A 14 -11.005 21.625 12.332 1.00 22.22 H new ATOM 0 HD11 LEU A 14 -11.993 23.881 12.353 1.00 2.13 H new ATOM 0 HD12 LEU A 14 -11.310 23.444 13.937 1.00 2.13 H new ATOM 0 HD13 LEU A 14 -10.428 24.557 12.863 1.00 2.13 H new ATOM 0 HD21 LEU A 14 -11.006 22.986 10.277 1.00 2.44 H new ATOM 0 HD22 LEU A 14 -9.402 23.626 10.706 1.00 2.44 H new ATOM 0 HD23 LEU A 14 -9.602 21.894 10.345 1.00 2.44 H new ATOM 203 N GLY A 15 -9.943 19.562 14.036 1.00 71.35 N ATOM 204 CA GLY A 15 -10.920 18.517 14.281 1.00 52.21 C ATOM 205 C GLY A 15 -10.341 17.352 15.058 1.00 24.01 C ATOM 206 O GLY A 15 -9.687 17.544 16.082 1.00 5.41 O ATOM 0 H GLY A 15 -9.718 20.138 14.847 1.00 71.35 H new ATOM 0 HA2 GLY A 15 -11.763 18.934 14.832 1.00 52.21 H new ATOM 0 HA3 GLY A 15 -11.309 18.157 13.328 1.00 52.21 H new ATOM 210 N ASN A 16 -10.582 16.139 14.571 1.00 14.12 N ATOM 211 CA ASN A 16 -10.081 14.938 15.229 1.00 73.32 C ATOM 212 C ASN A 16 -8.573 15.022 15.439 1.00 25.21 C ATOM 213 O ASN A 16 -7.959 16.060 15.198 1.00 40.35 O ATOM 214 CB ASN A 16 -10.424 13.697 14.401 1.00 43.51 C ATOM 215 CG ASN A 16 -9.464 13.491 13.245 1.00 21.32 C ATOM 216 OD1 ASN A 16 -8.798 14.426 12.802 1.00 41.42 O ATOM 217 ND2 ASN A 16 -9.389 12.260 12.751 1.00 11.32 N ATOM 0 H ASN A 16 -11.121 15.962 13.723 1.00 14.12 H new ATOM 0 HA ASN A 16 -10.562 14.860 16.204 1.00 73.32 H new ATOM 0 HB2 ASN A 16 -10.407 12.818 15.045 1.00 43.51 H new ATOM 0 HB3 ASN A 16 -11.439 13.790 14.015 1.00 43.51 H new ATOM 0 HD21 ASN A 16 -8.760 12.060 11.973 1.00 11.32 H new ATOM 0 HD22 ASN A 16 -9.960 11.515 13.150 1.00 11.32 H new ATOM 224 N ASN A 17 -7.981 13.920 15.890 1.00 12.45 N ATOM 225 CA ASN A 17 -6.544 13.869 16.133 1.00 10.24 C ATOM 226 C ASN A 17 -5.768 14.336 14.906 1.00 41.22 C ATOM 227 O ASN A 17 -6.320 14.437 13.811 1.00 44.22 O ATOM 228 CB ASN A 17 -6.120 12.448 16.509 1.00 65.02 C ATOM 229 CG ASN A 17 -6.514 11.430 15.457 1.00 75.33 C ATOM 230 OD1 ASN A 17 -6.102 10.271 15.513 1.00 52.02 O ATOM 231 ND2 ASN A 17 -7.317 11.859 14.490 1.00 53.00 N ATOM 0 H ASN A 17 -8.474 13.051 16.094 1.00 12.45 H new ATOM 0 HA ASN A 17 -6.316 14.540 16.961 1.00 10.24 H new ATOM 0 HB2 ASN A 17 -5.040 12.420 16.651 1.00 65.02 H new ATOM 0 HB3 ASN A 17 -6.574 12.176 17.462 1.00 65.02 H new ATOM 0 HD21 ASN A 17 -7.617 11.219 13.754 1.00 53.00 H new ATOM 0 HD22 ASN A 17 -7.634 12.828 14.483 1.00 53.00 H new ATOM 238 N GLY A 18 -4.483 14.619 15.097 1.00 2.51 N ATOM 239 CA GLY A 18 -3.651 15.072 13.997 1.00 32.11 C ATOM 240 C GLY A 18 -2.968 16.393 14.292 1.00 72.42 C ATOM 241 O GLY A 18 -3.491 17.457 13.961 1.00 12.25 O ATOM 0 H GLY A 18 -4.003 14.543 15.994 1.00 2.51 H new ATOM 0 HA2 GLY A 18 -2.896 14.316 13.782 1.00 32.11 H new ATOM 0 HA3 GLY A 18 -4.263 15.175 13.101 1.00 32.11 H new ATOM 245 N TYR A 19 -1.798 16.325 14.916 1.00 2.02 N ATOM 246 CA TYR A 19 -1.044 17.525 15.259 1.00 11.13 C ATOM 247 C TYR A 19 -0.764 18.366 14.018 1.00 51.14 C ATOM 248 O TYR A 19 -1.404 18.194 12.979 1.00 25.20 O ATOM 249 CB TYR A 19 0.272 17.148 15.941 1.00 2.53 C ATOM 250 CG TYR A 19 0.716 18.142 16.991 1.00 20.13 C ATOM 251 CD1 TYR A 19 0.146 19.407 17.065 1.00 71.34 C ATOM 252 CD2 TYR A 19 1.705 17.815 17.911 1.00 62.02 C ATOM 253 CE1 TYR A 19 0.549 20.318 18.022 1.00 60.43 C ATOM 254 CE2 TYR A 19 2.114 18.719 18.872 1.00 34.03 C ATOM 255 CZ TYR A 19 1.533 19.969 18.923 1.00 11.04 C ATOM 256 OH TYR A 19 1.936 20.873 19.879 1.00 2.12 O ATOM 0 H TYR A 19 -1.351 15.452 15.195 1.00 2.02 H new ATOM 0 HA TYR A 19 -1.646 18.117 15.948 1.00 11.13 H new ATOM 0 HB2 TYR A 19 0.164 16.167 16.404 1.00 2.53 H new ATOM 0 HB3 TYR A 19 1.051 17.059 15.184 1.00 2.53 H new ATOM 0 HD1 TYR A 19 -0.626 19.683 16.362 1.00 71.34 H new ATOM 0 HD2 TYR A 19 2.162 16.837 17.874 1.00 62.02 H new ATOM 0 HE1 TYR A 19 0.096 21.298 18.064 1.00 60.43 H new ATOM 0 HE2 TYR A 19 2.884 18.449 19.579 1.00 34.03 H new ATOM 0 HH TYR A 19 2.636 20.471 20.435 1.00 2.12 H new ATOM 266 N LEU A 20 0.197 19.276 14.132 1.00 14.52 N ATOM 267 CA LEU A 20 0.564 20.145 13.020 1.00 51.45 C ATOM 268 C LEU A 20 1.318 19.367 11.946 1.00 20.34 C ATOM 269 O LEU A 20 1.576 18.172 12.097 1.00 42.20 O ATOM 270 CB LEU A 20 1.421 21.310 13.518 1.00 42.22 C ATOM 271 CG LEU A 20 0.660 22.541 14.011 1.00 52.34 C ATOM 272 CD1 LEU A 20 0.135 22.315 15.420 1.00 52.50 C ATOM 273 CD2 LEU A 20 1.551 23.774 13.963 1.00 72.05 C ATOM 0 H LEU A 20 0.736 19.431 14.984 1.00 14.52 H new ATOM 0 HA LEU A 20 -0.353 20.538 12.581 1.00 51.45 H new ATOM 0 HB2 LEU A 20 2.053 20.949 14.330 1.00 42.22 H new ATOM 0 HB3 LEU A 20 2.085 21.618 12.710 1.00 42.22 H new ATOM 0 HG LEU A 20 -0.191 22.707 13.350 1.00 52.34 H new ATOM 0 HD11 LEU A 20 -0.404 23.202 15.754 1.00 52.50 H new ATOM 0 HD12 LEU A 20 -0.539 21.458 15.424 1.00 52.50 H new ATOM 0 HD13 LEU A 20 0.971 22.123 16.093 1.00 52.50 H new ATOM 0 HD21 LEU A 20 0.993 24.640 14.317 1.00 72.05 H new ATOM 0 HD22 LEU A 20 2.422 23.618 14.600 1.00 72.05 H new ATOM 0 HD23 LEU A 20 1.877 23.947 12.938 1.00 72.05 H new ATOM 285 N CYS A 21 1.671 20.052 10.864 1.00 73.43 N ATOM 286 CA CYS A 21 2.397 19.426 9.765 1.00 20.24 C ATOM 287 C CYS A 21 3.904 19.574 9.955 1.00 11.14 C ATOM 288 O CYS A 21 4.368 19.956 11.031 1.00 53.23 O ATOM 289 CB CYS A 21 1.977 20.044 8.431 1.00 51.34 C ATOM 290 SG CYS A 21 1.282 18.850 7.244 1.00 61.14 S ATOM 0 H CYS A 21 1.466 21.041 10.724 1.00 73.43 H new ATOM 0 HA CYS A 21 2.152 18.364 9.759 1.00 20.24 H new ATOM 0 HB2 CYS A 21 1.239 20.823 8.620 1.00 51.34 H new ATOM 0 HB3 CYS A 21 2.843 20.528 7.979 1.00 51.34 H new HETATM 295 N DBB A 22 4.656 19.271 8.911 1.00 41.33 N HETATM 296 CA DBB A 22 6.106 19.360 8.957 1.00 51.42 C HETATM 297 C DBB A 22 6.652 18.635 10.173 1.00 51.51 C HETATM 298 O DBB A 22 7.591 19.105 10.815 1.00 24.44 O HETATM 299 CB DBB A 22 6.735 18.769 7.678 1.00 51.12 C HETATM 300 CG DBB A 22 6.020 19.359 6.462 1.00 33.15 C HETATM 0 HG3 DBB A 22 4.961 19.106 6.504 1.00 33.15 H new HETATM 0 HG2 DBB A 22 6.134 20.443 6.463 1.00 33.15 H new HETATM 0 HG1 DBB A 22 6.455 18.950 5.550 1.00 33.15 H new HETATM 0 HB2 DBB A 22 6.644 17.683 7.679 1.00 51.12 H new HETATM 0 HA DBB A 22 6.369 20.416 9.025 1.00 51.42 H new HETATM 0 H1 DBB A 22 4.142 19.712 8.148 1.00 41.33 H new ATOM 307 N VAL A 23 6.049 17.497 10.501 1.00 54.24 N ATOM 308 CA VAL A 23 6.466 16.717 11.659 1.00 22.41 C ATOM 309 C VAL A 23 6.694 15.256 11.285 1.00 40.42 C ATOM 310 O VAL A 23 5.990 14.707 10.436 1.00 10.50 O ATOM 311 CB VAL A 23 5.423 16.789 12.790 1.00 20.50 C ATOM 312 CG1 VAL A 23 6.020 16.296 14.100 1.00 41.44 C ATOM 313 CG2 VAL A 23 4.893 18.207 12.936 1.00 70.11 C ATOM 0 H VAL A 23 5.270 17.095 9.980 1.00 54.24 H new ATOM 0 HA VAL A 23 7.403 17.150 12.011 1.00 22.41 H new ATOM 0 HB VAL A 23 4.588 16.138 12.532 1.00 20.50 H new ATOM 0 HG11 VAL A 23 5.268 16.354 14.887 1.00 41.44 H new ATOM 0 HG12 VAL A 23 6.346 15.262 13.985 1.00 41.44 H new ATOM 0 HG13 VAL A 23 6.874 16.918 14.367 1.00 41.44 H new ATOM 0 HG21 VAL A 23 4.157 18.239 13.740 1.00 70.11 H new ATOM 0 HG22 VAL A 23 5.717 18.881 13.171 1.00 70.11 H new ATOM 0 HG23 VAL A 23 4.425 18.518 12.002 1.00 70.11 H new HETATM 323 N DBB A 24 7.675 14.638 11.920 1.00 62.40 N HETATM 324 CA DBB A 24 8.005 13.247 11.654 1.00 3.53 C HETATM 325 C DBB A 24 8.775 13.116 10.353 1.00 31.53 C HETATM 326 O DBB A 24 9.013 14.104 9.660 1.00 55.55 O HETATM 327 CB DBB A 24 8.836 12.649 12.809 1.00 71.54 C HETATM 328 CG DBB A 24 8.479 13.382 14.101 1.00 11.21 C HETATM 0 HG3 DBB A 24 8.706 14.442 13.992 1.00 11.21 H new HETATM 0 HG2 DBB A 24 7.416 13.258 14.308 1.00 11.21 H new HETATM 0 HG1 DBB A 24 9.060 12.969 14.926 1.00 11.21 H new HETATM 0 HB2 DBB A 24 9.901 12.750 12.600 1.00 71.54 H new HETATM 0 HA DBB A 24 7.069 12.695 11.570 1.00 3.53 H new ATOM 335 N LYS A 25 9.182 11.892 10.031 1.00 4.53 N ATOM 336 CA LYS A 25 9.948 11.635 8.817 1.00 13.41 C ATOM 337 C LYS A 25 9.713 12.732 7.784 1.00 40.44 C ATOM 338 O LYS A 25 10.626 13.112 7.051 1.00 11.32 O ATOM 339 CB LYS A 25 9.567 10.275 8.228 1.00 0.22 C ATOM 340 CG LYS A 25 10.706 9.270 8.233 1.00 52.12 C ATOM 341 CD LYS A 25 11.884 9.759 7.407 1.00 23.15 C ATOM 342 CE LYS A 25 11.486 10.008 5.961 1.00 43.32 C ATOM 343 NZ LYS A 25 10.749 8.852 5.381 1.00 63.50 N ATOM 0 H LYS A 25 8.994 11.063 10.594 1.00 4.53 H new ATOM 0 HA LYS A 25 11.006 11.627 9.079 1.00 13.41 H new ATOM 0 HB2 LYS A 25 8.730 9.865 8.793 1.00 0.22 H new ATOM 0 HB3 LYS A 25 9.222 10.416 7.204 1.00 0.22 H new ATOM 0 HG2 LYS A 25 11.029 9.090 9.258 1.00 52.12 H new ATOM 0 HG3 LYS A 25 10.354 8.317 7.838 1.00 52.12 H new ATOM 0 HD2 LYS A 25 12.277 10.679 7.841 1.00 23.15 H new ATOM 0 HD3 LYS A 25 12.686 9.022 7.443 1.00 23.15 H new ATOM 0 HE2 LYS A 25 10.863 10.901 5.905 1.00 43.32 H new ATOM 0 HE3 LYS A 25 12.379 10.204 5.367 1.00 43.32 H new ATOM 0 HZ1 LYS A 25 10.703 8.953 4.347 1.00 63.50 H new ATOM 0 HZ2 LYS A 25 11.244 7.969 5.621 1.00 63.50 H new ATOM 0 HZ3 LYS A 25 9.785 8.825 5.769 1.00 63.50 H new ATOM 357 N GLU A 26 8.484 13.237 7.732 1.00 44.53 N ATOM 358 CA GLU A 26 8.132 14.291 6.788 1.00 52.52 C ATOM 359 C GLU A 26 9.145 15.432 6.842 1.00 74.40 C ATOM 360 O GLU A 26 9.643 15.884 5.811 1.00 64.21 O ATOM 361 CB GLU A 26 6.729 14.826 7.086 1.00 25.22 C ATOM 362 CG GLU A 26 5.766 13.762 7.584 1.00 72.31 C ATOM 363 CD GLU A 26 4.321 14.222 7.553 1.00 4.33 C ATOM 364 OE1 GLU A 26 3.993 15.091 6.719 1.00 53.21 O ATOM 365 OE2 GLU A 26 3.520 13.713 8.364 1.00 13.02 O ATOM 0 H GLU A 26 7.717 12.934 8.332 1.00 44.53 H new ATOM 0 HA GLU A 26 8.145 13.864 5.785 1.00 52.52 H new ATOM 0 HB2 GLU A 26 6.802 15.617 7.833 1.00 25.22 H new ATOM 0 HB3 GLU A 26 6.322 15.278 6.182 1.00 25.22 H new ATOM 0 HG2 GLU A 26 5.871 12.867 6.972 1.00 72.31 H new ATOM 0 HG3 GLU A 26 6.033 13.484 8.604 1.00 72.31 H new ATOM 372 N CYS A 27 9.444 15.892 8.052 1.00 54.40 N ATOM 373 CA CYS A 27 10.395 16.980 8.243 1.00 44.11 C ATOM 374 C CYS A 27 11.507 16.568 9.204 1.00 33.11 C ATOM 375 O CYS A 27 12.533 17.239 9.307 1.00 40.14 O ATOM 376 CB CYS A 27 9.681 18.224 8.775 1.00 33.45 C ATOM 377 SG CYS A 27 8.538 18.992 7.583 1.00 10.30 S ATOM 0 H CYS A 27 9.041 15.528 8.915 1.00 54.40 H new ATOM 0 HA CYS A 27 10.841 17.212 7.276 1.00 44.11 H new ATOM 0 HB2 CYS A 27 9.125 17.955 9.673 1.00 33.45 H new ATOM 0 HB3 CYS A 27 10.428 18.960 9.071 1.00 33.45 H new ATOM 382 N MET A 28 11.294 15.460 9.906 1.00 74.53 N ATOM 383 CA MET A 28 12.278 14.957 10.857 1.00 33.04 C ATOM 384 C MET A 28 12.599 13.491 10.584 1.00 11.02 C ATOM 385 O MET A 28 11.765 12.604 10.766 1.00 70.32 O ATOM 386 CB MET A 28 11.764 15.120 12.289 1.00 10.41 C ATOM 387 CG MET A 28 12.426 16.261 13.046 1.00 73.41 C ATOM 388 SD MET A 28 12.608 15.913 14.806 1.00 55.12 S ATOM 389 CE MET A 28 14.113 16.811 15.174 1.00 13.24 C ATOM 0 H MET A 28 10.449 14.893 9.834 1.00 74.53 H new ATOM 0 HA MET A 28 13.192 15.539 10.738 1.00 33.04 H new ATOM 0 HB2 MET A 28 10.687 15.288 12.263 1.00 10.41 H new ATOM 0 HB3 MET A 28 11.928 14.190 12.833 1.00 10.41 H new ATOM 0 HG2 MET A 28 13.408 16.457 12.615 1.00 73.41 H new ATOM 0 HG3 MET A 28 11.835 17.168 12.918 1.00 73.41 H new ATOM 0 HE1 MET A 28 14.359 16.693 16.229 1.00 13.24 H new ATOM 0 HE2 MET A 28 14.928 16.420 14.566 1.00 13.24 H new ATOM 0 HE3 MET A 28 13.970 17.868 14.951 1.00 13.24 H new ATOM 399 N PRO A 29 13.836 13.229 10.137 1.00 70.40 N ATOM 400 CA PRO A 29 14.295 11.871 9.830 1.00 61.15 C ATOM 401 C PRO A 29 14.461 11.018 11.082 1.00 22.53 C ATOM 402 O PRO A 29 14.566 9.794 11.002 1.00 72.31 O ATOM 403 CB PRO A 29 15.650 12.099 9.154 1.00 31.14 C ATOM 404 CG PRO A 29 16.119 13.411 9.681 1.00 24.00 C ATOM 405 CD PRO A 29 14.882 14.237 9.897 1.00 12.25 C ATOM 0 HA PRO A 29 13.580 11.329 9.211 1.00 61.15 H new ATOM 0 HB2 PRO A 29 16.352 11.301 9.396 1.00 31.14 H new ATOM 0 HB3 PRO A 29 15.553 12.120 8.069 1.00 31.14 H new ATOM 0 HG2 PRO A 29 16.670 13.283 10.613 1.00 24.00 H new ATOM 0 HG3 PRO A 29 16.794 13.896 8.976 1.00 24.00 H new ATOM 0 HD2 PRO A 29 14.992 14.911 10.746 1.00 12.25 H new ATOM 0 HD3 PRO A 29 14.654 14.854 9.028 1.00 12.25 H new ATOM 413 N SER A 30 14.484 11.671 12.239 1.00 1.34 N ATOM 414 CA SER A 30 14.641 10.972 13.509 1.00 11.24 C ATOM 415 C SER A 30 13.321 10.350 13.954 1.00 74.15 C ATOM 416 O SER A 30 13.081 10.158 15.146 1.00 22.31 O ATOM 417 CB SER A 30 15.152 11.933 14.585 1.00 63.32 C ATOM 418 OG SER A 30 15.671 11.224 15.697 1.00 60.22 O ATOM 0 H SER A 30 14.396 12.684 12.323 1.00 1.34 H new ATOM 0 HA SER A 30 15.370 10.174 13.368 1.00 11.24 H new ATOM 0 HB2 SER A 30 15.926 12.575 14.165 1.00 63.32 H new ATOM 0 HB3 SER A 30 14.341 12.584 14.911 1.00 63.32 H new ATOM 0 HG SER A 30 15.018 10.556 15.993 1.00 60.22 H new ATOM 424 N CYS A 31 12.466 10.037 12.985 1.00 20.03 N ATOM 425 CA CYS A 31 11.169 9.437 13.274 1.00 61.23 C ATOM 426 C CYS A 31 11.260 7.914 13.265 1.00 65.43 C ATOM 427 O CYS A 31 10.368 7.231 12.763 1.00 1.24 O ATOM 428 CB CYS A 31 10.130 9.902 12.252 1.00 13.41 C ATOM 429 SG CYS A 31 8.717 10.792 12.981 1.00 30.12 S ATOM 0 H CYS A 31 12.649 10.189 11.993 1.00 20.03 H new ATOM 0 HA CYS A 31 10.861 9.759 14.269 1.00 61.23 H new ATOM 0 HB2 CYS A 31 10.617 10.550 11.524 1.00 13.41 H new ATOM 0 HB3 CYS A 31 9.758 9.034 11.708 1.00 13.41 H new ATOM 434 N ASN A 32 12.346 7.388 13.823 1.00 11.24 N ATOM 435 CA ASN A 32 12.555 5.946 13.880 1.00 74.14 C ATOM 436 C ASN A 32 13.285 5.551 15.160 1.00 50.43 C ATOM 437 O ASN A 32 13.194 6.241 16.175 1.00 21.11 O ATOM 438 CB ASN A 32 13.350 5.477 12.660 1.00 64.21 C ATOM 439 CG ASN A 32 14.740 6.082 12.608 1.00 13.42 C ATOM 440 OD1 ASN A 32 15.357 6.338 13.643 1.00 75.24 O ATOM 441 ND2 ASN A 32 15.239 6.315 11.400 1.00 52.31 N ATOM 0 H ASN A 32 13.095 7.939 14.242 1.00 11.24 H new ATOM 0 HA ASN A 32 11.578 5.462 13.877 1.00 74.14 H new ATOM 0 HB2 ASN A 32 13.430 4.390 12.678 1.00 64.21 H new ATOM 0 HB3 ASN A 32 12.807 5.742 11.752 1.00 64.21 H new ATOM 0 HD21 ASN A 32 16.169 6.722 11.302 1.00 52.31 H new ATOM 0 HD22 ASN A 32 14.692 6.087 10.570 1.00 52.31 H new TER 448 ASN A 32