USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -5.33! C(o=-5.3!,f=-4.9!) USER MOD Single : A 17 ASN : amide:sc= -0.0797 K(o=-0.08,f=-1.9!) 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 -51:sc= 0.178 USER MOD Single : A 32 ASN : amide:sc= -0.261 K(o=-0.26,f=-4.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -0.219 4.223 15.558 1.00 42.21 C HETATM 2 C3 2KT A 1 0.750 3.472 15.957 1.00 3.33 C HETATM 3 C2 2KT A 1 1.907 3.956 15.743 1.00 45.11 C HETATM 4 O3 2KT A 1 2.689 3.425 14.950 1.00 42.41 O HETATM 5 C1 2KT A 1 2.300 5.065 16.385 1.00 75.32 C HETATM 6 O1 2KT A 1 1.496 5.606 17.145 1.00 51.35 O HETATM 0 H43 2KT A 1 -0.173 5.182 16.075 1.00 42.21 H new HETATM 0 H42 2KT A 1 -0.135 4.386 14.484 1.00 42.21 H new HETATM 0 H41 2KT A 1 -1.170 3.737 15.778 1.00 42.21 H new HETATM 0 H32 2KT A 1 0.637 3.289 17.026 1.00 3.33 H new HETATM 0 H31 2KT A 1 0.675 2.506 15.459 1.00 3.33 H new ATOM 12 N ILE A 2 3.526 5.531 16.177 1.00 25.40 N ATOM 13 CA ILE A 2 4.010 6.733 16.844 1.00 33.03 C ATOM 14 C ILE A 2 3.078 7.914 16.592 1.00 20.43 C ATOM 15 O ILE A 2 2.587 8.101 15.478 1.00 5.10 O ATOM 16 CB ILE A 2 5.429 7.105 16.376 1.00 21.45 C ATOM 17 CG1 ILE A 2 6.246 5.841 16.101 1.00 61.34 C ATOM 18 CG2 ILE A 2 6.120 7.972 17.418 1.00 22.43 C ATOM 19 CD1 ILE A 2 5.966 4.716 17.073 1.00 71.05 C ATOM 0 HA ILE A 2 4.035 6.513 17.911 1.00 33.03 H new ATOM 0 HB ILE A 2 5.353 7.675 15.450 1.00 21.45 H new ATOM 0 HG12 ILE A 2 6.036 5.496 15.089 1.00 61.34 H new ATOM 0 HG13 ILE A 2 7.307 6.088 16.140 1.00 61.34 H new ATOM 0 HG21 ILE A 2 7.122 8.227 17.073 1.00 22.43 H new ATOM 0 HG22 ILE A 2 5.545 8.886 17.570 1.00 22.43 H new ATOM 0 HG23 ILE A 2 6.188 7.426 18.359 1.00 22.43 H new ATOM 0 HD11 ILE A 2 6.580 3.853 16.817 1.00 71.05 H new ATOM 0 HD12 ILE A 2 6.203 5.043 18.086 1.00 71.05 H new ATOM 0 HD13 ILE A 2 4.913 4.441 17.018 1.00 71.05 H new HETATM 31 N DBB A 3 2.842 8.702 17.628 1.00 61.13 N HETATM 32 CA DBB A 3 1.968 9.859 17.528 1.00 23.14 C HETATM 33 C DBB A 3 0.927 9.844 18.632 1.00 2.21 C HETATM 34 O DBB A 3 0.644 10.875 19.243 1.00 14.51 O HETATM 35 CB DBB A 3 2.780 11.169 17.601 1.00 15.53 C HETATM 36 CG DBB A 3 3.930 11.090 16.598 1.00 54.25 C HETATM 0 HG3 DBB A 3 4.571 10.244 16.845 1.00 54.25 H new HETATM 0 HG2 DBB A 3 3.528 10.960 15.593 1.00 54.25 H new HETATM 0 HG1 DBB A 3 4.513 12.010 16.639 1.00 54.25 H new HETATM 0 HB2 DBB A 3 3.167 11.318 18.609 1.00 15.53 H new HETATM 0 HA DBB A 3 1.463 9.810 16.563 1.00 23.14 H new ATOM 43 N LEU A 4 0.343 8.676 18.875 1.00 53.30 N ATOM 44 CA LEU A 4 -0.689 8.535 19.897 1.00 70.14 C ATOM 45 C LEU A 4 -0.464 9.522 21.038 1.00 72.32 C ATOM 46 O LEU A 4 0.647 9.607 21.570 1.00 0.32 O ATOM 47 CB LEU A 4 -0.704 7.105 20.439 1.00 33.24 C ATOM 48 CG LEU A 4 -1.552 6.100 19.659 1.00 35.22 C ATOM 49 CD1 LEU A 4 -0.741 5.475 18.535 1.00 4.12 C ATOM 50 CD2 LEU A 4 -2.095 5.024 20.589 1.00 10.31 C ATOM 0 H LEU A 4 0.566 7.813 18.379 1.00 53.30 H new ATOM 0 HA LEU A 4 -1.653 8.753 19.438 1.00 70.14 H new ATOM 0 HB2 LEU A 4 0.322 6.738 20.469 1.00 33.24 H new ATOM 0 HB3 LEU A 4 -1.063 7.132 21.468 1.00 33.24 H new ATOM 0 HG LEU A 4 -2.396 6.631 19.219 1.00 35.22 H new ATOM 0 HD11 LEU A 4 -1.361 4.763 17.991 1.00 4.12 H new ATOM 0 HD12 LEU A 4 -0.402 6.255 17.853 1.00 4.12 H new ATOM 0 HD13 LEU A 4 0.123 4.958 18.953 1.00 4.12 H new ATOM 0 HD21 LEU A 4 -2.696 4.318 20.016 1.00 10.31 H new ATOM 0 HD22 LEU A 4 -1.265 4.497 21.059 1.00 10.31 H new ATOM 0 HD23 LEU A 4 -2.713 5.486 21.358 1.00 10.31 H new HETATM 62 N DHA A 5 -1.517 10.251 21.400 1.00 34.20 N HETATM 63 CA DHA A 5 -1.431 11.166 22.417 1.00 55.33 C HETATM 64 CB DHA A 5 -0.999 10.786 23.625 1.00 55.50 C HETATM 65 C DHA A 5 -1.832 12.503 22.199 1.00 33.02 C HETATM 66 O DHA A 5 -3.027 12.808 22.124 1.00 33.12 O HETATM 0 HB2 DHA A 5 -0.931 11.514 24.433 1.00 55.50 H new HETATM 0 HB1 DHA A 5 -0.715 9.748 23.801 1.00 55.50 H new HETATM 70 N DBU A 6 -0.846 13.369 21.994 1.00 34.42 N HETATM 71 CA DBU A 6 -1.141 14.670 21.716 1.00 13.14 C HETATM 72 CB DBU A 6 -1.906 15.389 22.553 1.00 32.33 C HETATM 73 CG DBU A 6 -2.431 14.739 23.800 1.00 25.22 C HETATM 74 C DBU A 6 -0.600 15.302 20.446 1.00 15.31 C HETATM 75 O DBU A 6 -0.943 16.433 20.099 1.00 71.15 O HETATM 0 HG3 DBU A 6 -3.051 13.883 23.531 1.00 25.22 H new HETATM 0 HG2 DBU A 6 -1.596 14.403 24.415 1.00 25.22 H new HETATM 0 HG1 DBU A 6 -3.028 15.458 24.361 1.00 25.22 H new HETATM 0 HB DBU A 6 -2.142 16.429 22.330 1.00 32.33 H new ATOM 81 N CYS A 7 0.278 14.573 19.767 1.00 24.32 N ATOM 82 CA CYS A 7 0.905 15.069 18.548 1.00 25.32 C ATOM 83 C CYS A 7 -0.076 15.036 17.380 1.00 44.52 C ATOM 84 O CYS A 7 -0.199 16.007 16.633 1.00 72.42 O ATOM 85 CB CYS A 7 2.144 14.236 18.212 1.00 70.15 C ATOM 86 SG CYS A 7 1.776 12.663 17.370 1.00 71.22 S ATOM 0 H CYS A 7 0.572 13.635 20.040 1.00 24.32 H new ATOM 0 HA CYS A 7 1.206 16.103 18.718 1.00 25.32 H new ATOM 0 HB2 CYS A 7 2.806 14.828 17.580 1.00 70.15 H new ATOM 0 HB3 CYS A 7 2.687 14.024 19.133 1.00 70.15 H new ATOM 91 N ALA A 8 -0.771 13.914 17.229 1.00 30.02 N ATOM 92 CA ALA A 8 -1.743 13.756 16.154 1.00 24.32 C ATOM 93 C ALA A 8 -3.046 14.477 16.481 1.00 5.31 C ATOM 94 O ALA A 8 -4.003 14.431 15.708 1.00 65.34 O ATOM 95 CB ALA A 8 -2.005 12.280 15.893 1.00 34.14 C ATOM 0 H ALA A 8 -0.679 13.101 17.838 1.00 30.02 H new ATOM 0 HA ALA A 8 -1.327 14.205 15.252 1.00 24.32 H new ATOM 0 HB1 ALA A 8 -2.733 12.176 15.088 1.00 34.14 H new ATOM 0 HB2 ALA A 8 -1.074 11.790 15.606 1.00 34.14 H new ATOM 0 HB3 ALA A 8 -2.396 11.814 16.798 1.00 34.14 H new ATOM 101 N ILE A 9 -3.075 15.143 17.631 1.00 75.23 N ATOM 102 CA ILE A 9 -4.261 15.874 18.059 1.00 54.22 C ATOM 103 C ILE A 9 -4.158 17.351 17.693 1.00 11.15 C ATOM 104 O ILE A 9 -5.098 17.935 17.152 1.00 3.42 O ATOM 105 CB ILE A 9 -4.484 15.747 19.577 1.00 23.14 C ATOM 106 CG1 ILE A 9 -4.567 14.273 19.981 1.00 43.30 C ATOM 107 CG2 ILE A 9 -5.747 16.487 19.992 1.00 43.13 C ATOM 108 CD1 ILE A 9 -5.205 14.053 21.335 1.00 63.44 C ATOM 0 H ILE A 9 -2.291 15.191 18.282 1.00 75.23 H new ATOM 0 HA ILE A 9 -5.110 15.431 17.538 1.00 54.22 H new ATOM 0 HB ILE A 9 -3.636 16.199 20.092 1.00 23.14 H new ATOM 0 HG12 ILE A 9 -5.137 13.729 19.227 1.00 43.30 H new ATOM 0 HG13 ILE A 9 -3.563 13.849 19.988 1.00 43.30 H new ATOM 0 HG21 ILE A 9 -5.890 16.387 21.068 1.00 43.13 H new ATOM 0 HG22 ILE A 9 -5.652 17.542 19.735 1.00 43.13 H new ATOM 0 HG23 ILE A 9 -6.605 16.063 19.471 1.00 43.13 H new ATOM 0 HD11 ILE A 9 -5.231 12.986 21.556 1.00 63.44 H new ATOM 0 HD12 ILE A 9 -4.623 14.568 22.099 1.00 63.44 H new ATOM 0 HD13 ILE A 9 -6.222 14.446 21.326 1.00 63.44 H new ATOM 120 N LEU A 10 -3.010 17.949 17.991 1.00 0.41 N ATOM 121 CA LEU A 10 -2.782 19.359 17.692 1.00 22.04 C ATOM 122 C LEU A 10 -2.041 19.522 16.369 1.00 53.20 C ATOM 123 O LEU A 10 -1.388 20.539 16.127 1.00 34.13 O ATOM 124 CB LEU A 10 -1.985 20.017 18.820 1.00 12.23 C ATOM 125 CG LEU A 10 -2.252 21.505 19.051 1.00 42.14 C ATOM 126 CD1 LEU A 10 -1.541 22.344 18.000 1.00 24.30 C ATOM 127 CD2 LEU A 10 -3.747 21.787 19.038 1.00 12.11 C ATOM 0 H LEU A 10 -2.223 17.480 18.439 1.00 0.41 H new ATOM 0 HA LEU A 10 -3.752 19.849 17.607 1.00 22.04 H new ATOM 0 HB2 LEU A 10 -2.196 19.482 19.746 1.00 12.23 H new ATOM 0 HB3 LEU A 10 -0.923 19.887 18.611 1.00 12.23 H new ATOM 0 HG LEU A 10 -1.860 21.777 20.031 1.00 42.14 H new ATOM 0 HD11 LEU A 10 -1.742 23.400 18.180 1.00 24.30 H new ATOM 0 HD12 LEU A 10 -0.467 22.165 18.056 1.00 24.30 H new ATOM 0 HD13 LEU A 10 -1.903 22.069 17.009 1.00 24.30 H new ATOM 0 HD21 LEU A 10 -3.918 22.851 19.204 1.00 12.11 H new ATOM 0 HD22 LEU A 10 -4.163 21.499 18.073 1.00 12.11 H new ATOM 0 HD23 LEU A 10 -4.232 21.214 19.828 1.00 12.11 H new HETATM 139 N DAL A 11 -2.147 18.519 15.514 1.00 44.24 N HETATM 140 CA DAL A 11 -1.486 18.550 14.219 1.00 25.22 C HETATM 141 CB DAL A 11 0.012 18.773 14.404 1.00 62.13 C HETATM 142 C DAL A 11 -2.065 19.648 13.329 1.00 42.15 C HETATM 143 O DAL A 11 -2.998 20.353 13.714 1.00 42.24 O HETATM 0 HB3 DAL A 11 0.178 19.722 14.914 1.00 62.13 H new HETATM 0 HA DAL A 11 -1.655 17.590 13.731 1.00 25.22 H new ATOM 148 N LYS A 12 -1.499 19.788 12.135 1.00 62.14 N ATOM 149 CA LYS A 12 -1.951 20.799 11.186 1.00 33.24 C ATOM 150 C LYS A 12 -3.423 20.599 10.840 1.00 53.52 C ATOM 151 O LYS A 12 -3.970 19.503 10.957 1.00 73.34 O ATOM 152 CB LYS A 12 -1.105 20.748 9.912 1.00 30.14 C ATOM 153 CG LYS A 12 -0.857 19.339 9.403 1.00 74.34 C ATOM 154 CD LYS A 12 -0.255 19.348 8.007 1.00 14.15 C ATOM 155 CE LYS A 12 1.251 19.553 8.052 1.00 41.11 C ATOM 156 NZ LYS A 12 1.776 20.086 6.764 1.00 25.04 N ATOM 0 H LYS A 12 -0.725 19.213 11.801 1.00 62.14 H new ATOM 0 HA LYS A 12 -1.834 21.777 11.652 1.00 33.24 H new ATOM 0 HB2 LYS A 12 -1.602 21.325 9.132 1.00 30.14 H new ATOM 0 HB3 LYS A 12 -0.146 21.230 10.103 1.00 30.14 H new ATOM 0 HG2 LYS A 12 -0.187 18.817 10.086 1.00 74.34 H new ATOM 0 HG3 LYS A 12 -1.795 18.785 9.392 1.00 74.34 H new ATOM 0 HD2 LYS A 12 -0.480 18.407 7.506 1.00 14.15 H new ATOM 0 HD3 LYS A 12 -0.714 20.141 7.417 1.00 14.15 H new ATOM 0 HE2 LYS A 12 1.500 20.242 8.859 1.00 41.11 H new ATOM 0 HE3 LYS A 12 1.740 18.606 8.280 1.00 41.11 H new ATOM 0 HZ1 LYS A 12 2.806 20.212 6.835 1.00 25.04 H new ATOM 0 HZ2 LYS A 12 1.561 19.417 5.998 1.00 25.04 H new ATOM 0 HZ3 LYS A 12 1.328 21.002 6.559 1.00 25.04 H new ATOM 170 N PRO A 13 -4.081 21.683 10.402 1.00 51.23 N ATOM 171 CA PRO A 13 -5.498 21.652 10.027 1.00 30.42 C ATOM 172 C PRO A 13 -5.741 20.865 8.744 1.00 61.41 C ATOM 173 O PRO A 13 -4.883 20.099 8.301 1.00 15.21 O ATOM 174 CB PRO A 13 -5.844 23.129 9.822 1.00 22.43 C ATOM 175 CG PRO A 13 -4.548 23.777 9.477 1.00 24.31 C ATOM 176 CD PRO A 13 -3.492 23.023 10.238 1.00 71.22 C ATOM 0 HA PRO A 13 -6.109 21.158 10.783 1.00 30.42 H new ATOM 0 HB2 PRO A 13 -6.576 23.257 9.024 1.00 22.43 H new ATOM 0 HB3 PRO A 13 -6.276 23.563 10.724 1.00 22.43 H new ATOM 0 HG2 PRO A 13 -4.363 23.732 8.404 1.00 24.31 H new ATOM 0 HG3 PRO A 13 -4.552 24.831 9.756 1.00 24.31 H new ATOM 0 HD2 PRO A 13 -2.551 22.984 9.689 1.00 71.22 H new ATOM 0 HD3 PRO A 13 -3.280 23.489 11.200 1.00 71.22 H new ATOM 184 N LEU A 14 -6.914 21.058 8.150 1.00 24.52 N ATOM 185 CA LEU A 14 -7.269 20.366 6.916 1.00 33.31 C ATOM 186 C LEU A 14 -6.247 20.648 5.820 1.00 72.33 C ATOM 187 O LEU A 14 -5.142 21.115 6.092 1.00 31.32 O ATOM 188 CB LEU A 14 -8.663 20.793 6.452 1.00 1.22 C ATOM 189 CG LEU A 14 -9.593 19.668 5.997 1.00 12.22 C ATOM 190 CD1 LEU A 14 -9.942 18.759 7.165 1.00 33.11 C ATOM 191 CD2 LEU A 14 -10.855 20.241 5.369 1.00 14.12 C ATOM 0 H LEU A 14 -7.635 21.688 8.503 1.00 24.52 H new ATOM 0 HA LEU A 14 -7.272 19.295 7.117 1.00 33.31 H new ATOM 0 HB2 LEU A 14 -9.147 21.330 7.268 1.00 1.22 H new ATOM 0 HB3 LEU A 14 -8.550 21.499 5.629 1.00 1.22 H new ATOM 0 HG LEU A 14 -9.074 19.075 5.244 1.00 12.22 H new ATOM 0 HD11 LEU A 14 -10.605 17.964 6.822 1.00 33.11 H new ATOM 0 HD12 LEU A 14 -9.030 18.321 7.571 1.00 33.11 H new ATOM 0 HD13 LEU A 14 -10.442 19.339 7.941 1.00 33.11 H new ATOM 0 HD21 LEU A 14 -11.505 19.426 5.051 1.00 14.12 H new ATOM 0 HD22 LEU A 14 -11.377 20.858 6.100 1.00 14.12 H new ATOM 0 HD23 LEU A 14 -10.587 20.850 4.505 1.00 14.12 H new ATOM 203 N GLY A 15 -6.625 20.362 4.577 1.00 14.42 N ATOM 204 CA GLY A 15 -5.731 20.594 3.458 1.00 71.20 C ATOM 205 C GLY A 15 -4.590 19.598 3.412 1.00 24.43 C ATOM 206 O GLY A 15 -4.474 18.736 4.283 1.00 44.21 O ATOM 0 H GLY A 15 -7.534 19.974 4.326 1.00 14.42 H new ATOM 0 HA2 GLY A 15 -6.296 20.538 2.528 1.00 71.20 H new ATOM 0 HA3 GLY A 15 -5.326 21.604 3.524 1.00 71.20 H new ATOM 210 N ASN A 16 -3.745 19.714 2.393 1.00 50.03 N ATOM 211 CA ASN A 16 -2.608 18.815 2.236 1.00 62.54 C ATOM 212 C ASN A 16 -3.030 17.363 2.443 1.00 43.04 C ATOM 213 O ASN A 16 -4.218 17.044 2.432 1.00 63.15 O ATOM 214 CB ASN A 16 -1.500 19.181 3.225 1.00 12.52 C ATOM 215 CG ASN A 16 -1.890 18.893 4.662 1.00 24.41 C ATOM 216 OD1 ASN A 16 -2.518 19.718 5.325 1.00 40.44 O ATOM 217 ND2 ASN A 16 -1.517 17.715 5.151 1.00 42.53 N ATOM 0 H ASN A 16 -3.826 20.422 1.663 1.00 50.03 H new ATOM 0 HA ASN A 16 -2.229 18.924 1.220 1.00 62.54 H new ATOM 0 HB2 ASN A 16 -0.597 18.623 2.978 1.00 12.52 H new ATOM 0 HB3 ASN A 16 -1.259 20.239 3.122 1.00 12.52 H new ATOM 0 HD21 ASN A 16 -1.750 17.465 6.112 1.00 42.53 H new ATOM 0 HD22 ASN A 16 -0.997 17.061 4.565 1.00 42.53 H new ATOM 224 N ASN A 17 -2.047 16.488 2.632 1.00 52.21 N ATOM 225 CA ASN A 17 -2.316 15.070 2.842 1.00 53.23 C ATOM 226 C ASN A 17 -3.458 14.874 3.835 1.00 4.31 C ATOM 227 O ASN A 17 -4.552 14.452 3.464 1.00 23.51 O ATOM 228 CB ASN A 17 -1.058 14.360 3.346 1.00 14.45 C ATOM 229 CG ASN A 17 -1.071 12.875 3.042 1.00 74.20 C ATOM 230 OD1 ASN A 17 -1.960 12.380 2.348 1.00 23.22 O ATOM 231 ND2 ASN A 17 -0.083 12.156 3.561 1.00 20.14 N ATOM 0 H ASN A 17 -1.058 16.736 2.644 1.00 52.21 H new ATOM 0 HA ASN A 17 -2.611 14.636 1.887 1.00 53.23 H new ATOM 0 HB2 ASN A 17 -0.180 14.814 2.888 1.00 14.45 H new ATOM 0 HB3 ASN A 17 -0.968 14.507 4.422 1.00 14.45 H new ATOM 0 HD21 ASN A 17 -0.039 11.151 3.391 1.00 20.14 H new ATOM 0 HD22 ASN A 17 0.632 12.608 4.130 1.00 20.14 H new ATOM 238 N GLY A 18 -3.194 15.186 5.101 1.00 63.44 N ATOM 239 CA GLY A 18 -4.208 15.038 6.128 1.00 60.31 C ATOM 240 C GLY A 18 -3.882 13.929 7.109 1.00 11.21 C ATOM 241 O GLY A 18 -4.715 13.558 7.936 1.00 11.23 O ATOM 0 H GLY A 18 -2.296 15.538 5.433 1.00 63.44 H new ATOM 0 HA2 GLY A 18 -4.313 15.978 6.669 1.00 60.31 H new ATOM 0 HA3 GLY A 18 -5.170 14.832 5.658 1.00 60.31 H new ATOM 245 N TYR A 19 -2.668 13.398 7.017 1.00 73.22 N ATOM 246 CA TYR A 19 -2.236 12.322 7.901 1.00 63.13 C ATOM 247 C TYR A 19 -1.997 12.842 9.315 1.00 31.51 C ATOM 248 O TYR A 19 -2.255 14.009 9.612 1.00 22.24 O ATOM 249 CB TYR A 19 -0.960 11.673 7.362 1.00 62.31 C ATOM 250 CG TYR A 19 -0.814 10.217 7.743 1.00 60.34 C ATOM 251 CD1 TYR A 19 -1.852 9.317 7.536 1.00 61.32 C ATOM 252 CD2 TYR A 19 0.363 9.741 8.308 1.00 33.12 C ATOM 253 CE1 TYR A 19 -1.723 7.986 7.883 1.00 72.21 C ATOM 254 CE2 TYR A 19 0.501 8.411 8.657 1.00 51.30 C ATOM 255 CZ TYR A 19 -0.545 7.538 8.443 1.00 61.12 C ATOM 256 OH TYR A 19 -0.412 6.213 8.789 1.00 72.44 O ATOM 0 H TYR A 19 -1.966 13.695 6.339 1.00 73.22 H new ATOM 0 HA TYR A 19 -3.029 11.575 7.937 1.00 63.13 H new ATOM 0 HB2 TYR A 19 -0.950 11.758 6.275 1.00 62.31 H new ATOM 0 HB3 TYR A 19 -0.097 12.225 7.733 1.00 62.31 H new ATOM 0 HD1 TYR A 19 -2.775 9.664 7.096 1.00 61.32 H new ATOM 0 HD2 TYR A 19 1.184 10.422 8.477 1.00 33.12 H new ATOM 0 HE1 TYR A 19 -2.540 7.300 7.717 1.00 72.21 H new ATOM 0 HE2 TYR A 19 1.423 8.057 9.095 1.00 51.30 H new ATOM 0 HH TYR A 19 0.478 6.062 9.169 1.00 72.44 H new ATOM 266 N LEU A 20 -1.503 11.967 10.184 1.00 63.30 N ATOM 267 CA LEU A 20 -1.228 12.335 11.568 1.00 5.44 C ATOM 268 C LEU A 20 -0.064 13.319 11.649 1.00 33.21 C ATOM 269 O LEU A 20 0.565 13.637 10.640 1.00 52.25 O ATOM 270 CB LEU A 20 -0.914 11.088 12.396 1.00 30.04 C ATOM 271 CG LEU A 20 -1.878 9.913 12.231 1.00 34.02 C ATOM 272 CD1 LEU A 20 -3.284 10.413 11.937 1.00 50.43 C ATOM 273 CD2 LEU A 20 -1.400 8.981 11.127 1.00 2.24 C ATOM 0 H LEU A 20 -1.285 10.997 9.954 1.00 63.30 H new ATOM 0 HA LEU A 20 -2.117 12.818 11.973 1.00 5.44 H new ATOM 0 HB2 LEU A 20 0.089 10.748 12.138 1.00 30.04 H new ATOM 0 HB3 LEU A 20 -0.894 11.371 13.449 1.00 30.04 H new ATOM 0 HG LEU A 20 -1.901 9.354 13.166 1.00 34.02 H new ATOM 0 HD11 LEU A 20 -3.956 9.563 11.823 1.00 50.43 H new ATOM 0 HD12 LEU A 20 -3.627 11.039 12.761 1.00 50.43 H new ATOM 0 HD13 LEU A 20 -3.278 10.997 11.016 1.00 50.43 H new ATOM 0 HD21 LEU A 20 -2.099 8.151 11.024 1.00 2.24 H new ATOM 0 HD22 LEU A 20 -1.346 9.529 10.186 1.00 2.24 H new ATOM 0 HD23 LEU A 20 -0.412 8.595 11.379 1.00 2.24 H new ATOM 285 N CYS A 21 0.218 13.795 12.857 1.00 50.51 N ATOM 286 CA CYS A 21 1.307 14.741 13.071 1.00 14.21 C ATOM 287 C CYS A 21 2.594 14.013 13.445 1.00 22.25 C ATOM 288 O CYS A 21 2.692 12.793 13.301 1.00 51.40 O ATOM 289 CB CYS A 21 0.934 15.739 14.169 1.00 4.25 C ATOM 290 SG CYS A 21 1.030 17.483 13.653 1.00 45.40 S ATOM 0 H CYS A 21 -0.292 13.541 13.703 1.00 50.51 H new ATOM 0 HA CYS A 21 1.474 15.282 12.139 1.00 14.21 H new ATOM 0 HB2 CYS A 21 -0.080 15.527 14.509 1.00 4.25 H new ATOM 0 HB3 CYS A 21 1.594 15.587 15.023 1.00 4.25 H new HETATM 295 N DBB A 22 3.572 14.764 13.924 1.00 54.53 N HETATM 296 CA DBB A 22 4.854 14.201 14.312 1.00 53.11 C HETATM 297 C DBB A 22 5.581 13.635 13.106 1.00 0.44 C HETATM 298 O DBB A 22 6.276 12.624 13.209 1.00 52.34 O HETATM 299 CB DBB A 22 5.738 15.265 14.996 1.00 30.41 C HETATM 300 CG DBB A 22 4.942 15.906 16.133 1.00 24.50 C HETATM 0 HG3 DBB A 22 4.044 16.374 15.730 1.00 24.50 H new HETATM 0 HG2 DBB A 22 4.659 15.141 16.855 1.00 24.50 H new HETATM 0 HG1 DBB A 22 5.555 16.661 16.626 1.00 24.50 H new HETATM 0 HB2 DBB A 22 6.044 16.023 14.275 1.00 30.41 H new HETATM 0 HA DBB A 22 4.660 13.395 15.020 1.00 53.11 H new ATOM 307 N VAL A 23 5.405 14.279 11.957 1.00 62.25 N ATOM 308 CA VAL A 23 6.034 13.824 10.722 1.00 33.11 C ATOM 309 C VAL A 23 6.786 14.959 10.038 1.00 45.42 C ATOM 310 O VAL A 23 6.368 16.116 10.096 1.00 53.44 O ATOM 311 CB VAL A 23 4.994 13.248 9.742 1.00 22.02 C ATOM 312 CG1 VAL A 23 5.681 12.456 8.640 1.00 34.41 C ATOM 313 CG2 VAL A 23 3.986 12.383 10.483 1.00 30.04 C ATOM 0 H VAL A 23 4.832 15.117 11.855 1.00 62.25 H new ATOM 0 HA VAL A 23 6.738 13.039 10.996 1.00 33.11 H new ATOM 0 HB VAL A 23 4.457 14.076 9.280 1.00 22.02 H new ATOM 0 HG11 VAL A 23 4.931 12.057 7.957 1.00 34.41 H new ATOM 0 HG12 VAL A 23 6.360 13.109 8.092 1.00 34.41 H new ATOM 0 HG13 VAL A 23 6.245 11.634 9.080 1.00 34.41 H new ATOM 0 HG21 VAL A 23 3.259 11.984 9.775 1.00 30.04 H new ATOM 0 HG22 VAL A 23 4.504 11.559 10.973 1.00 30.04 H new ATOM 0 HG23 VAL A 23 3.471 12.985 11.232 1.00 30.04 H new HETATM 323 N DBB A 24 7.892 14.622 9.394 1.00 13.25 N HETATM 324 CA DBB A 24 8.710 15.606 8.705 1.00 15.24 C HETATM 325 C DBB A 24 9.542 16.402 9.693 1.00 13.24 C HETATM 326 O DBB A 24 9.450 16.195 10.904 1.00 43.44 O HETATM 327 CB DBB A 24 9.638 14.927 7.677 1.00 4.31 C HETATM 328 CG DBB A 24 8.983 13.629 7.207 1.00 54.23 C HETATM 0 HG3 DBB A 24 8.831 12.968 8.061 1.00 54.23 H new HETATM 0 HG2 DBB A 24 8.021 13.853 6.746 1.00 54.23 H new HETATM 0 HG1 DBB A 24 9.629 13.138 6.479 1.00 54.23 H new HETATM 0 HB2 DBB A 24 10.610 14.719 8.125 1.00 4.31 H new HETATM 0 HA DBB A 24 8.038 16.284 8.180 1.00 15.24 H new ATOM 335 N LYS A 25 10.370 17.302 9.175 1.00 4.30 N ATOM 336 CA LYS A 25 11.238 18.118 10.016 1.00 22.02 C ATOM 337 C LYS A 25 10.677 18.230 11.430 1.00 54.31 C ATOM 338 O LYS A 25 11.427 18.265 12.404 1.00 23.22 O ATOM 339 CB LYS A 25 11.406 19.513 9.410 1.00 14.21 C ATOM 340 CG LYS A 25 12.821 19.808 8.945 1.00 50.42 C ATOM 341 CD LYS A 25 12.829 20.712 7.723 1.00 63.41 C ATOM 342 CE LYS A 25 13.926 21.762 7.814 1.00 55.03 C ATOM 343 NZ LYS A 25 13.514 22.922 8.652 1.00 23.23 N ATOM 0 H LYS A 25 10.459 17.485 8.176 1.00 4.30 H new ATOM 0 HA LYS A 25 12.212 17.632 10.068 1.00 22.02 H new ATOM 0 HB2 LYS A 25 10.726 19.617 8.565 1.00 14.21 H new ATOM 0 HB3 LYS A 25 11.113 20.259 10.149 1.00 14.21 H new ATOM 0 HG2 LYS A 25 13.379 20.281 9.753 1.00 50.42 H new ATOM 0 HG3 LYS A 25 13.330 18.873 8.711 1.00 50.42 H new ATOM 0 HD2 LYS A 25 12.973 20.111 6.825 1.00 63.41 H new ATOM 0 HD3 LYS A 25 11.861 21.203 7.626 1.00 63.41 H new ATOM 0 HE2 LYS A 25 14.826 21.312 8.234 1.00 55.03 H new ATOM 0 HE3 LYS A 25 14.181 22.109 6.813 1.00 55.03 H new ATOM 0 HZ1 LYS A 25 14.288 23.615 8.690 1.00 23.23 H new ATOM 0 HZ2 LYS A 25 12.670 23.367 8.238 1.00 23.23 H new ATOM 0 HZ3 LYS A 25 13.296 22.595 9.615 1.00 23.23 H new ATOM 357 N GLU A 26 9.352 18.285 11.533 1.00 4.42 N ATOM 358 CA GLU A 26 8.692 18.393 12.829 1.00 53.03 C ATOM 359 C GLU A 26 9.219 17.339 13.798 1.00 61.34 C ATOM 360 O GLU A 26 9.572 17.647 14.937 1.00 72.45 O ATOM 361 CB GLU A 26 7.178 18.242 12.668 1.00 34.10 C ATOM 362 CG GLU A 26 6.640 18.836 11.377 1.00 1.31 C ATOM 363 CD GLU A 26 5.131 18.987 11.388 1.00 3.21 C ATOM 364 OE1 GLU A 26 4.448 18.087 11.919 1.00 3.13 O ATOM 365 OE2 GLU A 26 4.634 20.007 10.865 1.00 31.41 O ATOM 0 H GLU A 26 8.716 18.257 10.736 1.00 4.42 H new ATOM 0 HA GLU A 26 8.911 19.379 13.239 1.00 53.03 H new ATOM 0 HB2 GLU A 26 6.921 17.183 12.706 1.00 34.10 H new ATOM 0 HB3 GLU A 26 6.682 18.721 13.512 1.00 34.10 H new ATOM 0 HG2 GLU A 26 7.098 19.811 11.212 1.00 1.31 H new ATOM 0 HG3 GLU A 26 6.932 18.201 10.540 1.00 1.31 H new ATOM 372 N CYS A 27 9.270 16.093 13.337 1.00 14.23 N ATOM 373 CA CYS A 27 9.752 14.992 14.161 1.00 23.25 C ATOM 374 C CYS A 27 10.913 14.271 13.481 1.00 55.11 C ATOM 375 O CYS A 27 11.639 13.506 14.115 1.00 53.11 O ATOM 376 CB CYS A 27 8.619 14.004 14.444 1.00 71.43 C ATOM 377 SG CYS A 27 7.342 14.640 15.577 1.00 43.33 S ATOM 0 H CYS A 27 8.983 15.821 12.397 1.00 14.23 H new ATOM 0 HA CYS A 27 10.107 15.406 15.105 1.00 23.25 H new ATOM 0 HB2 CYS A 27 8.148 13.729 13.501 1.00 71.43 H new ATOM 0 HB3 CYS A 27 9.043 13.093 14.866 1.00 71.43 H new ATOM 382 N MET A 28 11.080 14.522 12.187 1.00 71.34 N ATOM 383 CA MET A 28 12.153 13.898 11.420 1.00 14.03 C ATOM 384 C MET A 28 12.961 14.947 10.664 1.00 40.15 C ATOM 385 O MET A 28 12.467 15.603 9.746 1.00 2.00 O ATOM 386 CB MET A 28 11.579 12.874 10.439 1.00 13.02 C ATOM 387 CG MET A 28 12.413 11.609 10.324 1.00 22.31 C ATOM 388 SD MET A 28 12.049 10.670 8.828 1.00 3.41 S ATOM 389 CE MET A 28 12.820 9.101 9.217 1.00 43.13 C ATOM 0 H MET A 28 10.487 15.152 11.647 1.00 71.34 H new ATOM 0 HA MET A 28 12.816 13.388 12.119 1.00 14.03 H new ATOM 0 HB2 MET A 28 10.570 12.607 10.754 1.00 13.02 H new ATOM 0 HB3 MET A 28 11.494 13.334 9.455 1.00 13.02 H new ATOM 0 HG2 MET A 28 13.470 11.874 10.334 1.00 22.31 H new ATOM 0 HG3 MET A 28 12.234 10.980 11.196 1.00 22.31 H new ATOM 0 HE1 MET A 28 12.680 8.411 8.385 1.00 43.13 H new ATOM 0 HE2 MET A 28 13.886 9.252 9.388 1.00 43.13 H new ATOM 0 HE3 MET A 28 12.364 8.684 10.115 1.00 43.13 H new ATOM 399 N PRO A 29 14.233 15.111 11.055 1.00 3.22 N ATOM 400 CA PRO A 29 15.137 16.079 10.426 1.00 14.44 C ATOM 401 C PRO A 29 15.523 15.675 9.008 1.00 54.44 C ATOM 402 O PRO A 29 16.054 16.482 8.245 1.00 3.52 O ATOM 403 CB PRO A 29 16.365 16.064 11.340 1.00 71.33 C ATOM 404 CG PRO A 29 16.340 14.721 11.985 1.00 43.04 C ATOM 405 CD PRO A 29 14.888 14.364 12.142 1.00 62.31 C ATOM 0 HA PRO A 29 14.676 17.062 10.325 1.00 14.44 H new ATOM 0 HB2 PRO A 29 17.283 16.213 10.772 1.00 71.33 H new ATOM 0 HB3 PRO A 29 16.316 16.861 12.082 1.00 71.33 H new ATOM 0 HG2 PRO A 29 16.859 13.984 11.372 1.00 43.04 H new ATOM 0 HG3 PRO A 29 16.843 14.743 12.952 1.00 43.04 H new ATOM 0 HD2 PRO A 29 14.726 13.290 12.046 1.00 62.31 H new ATOM 0 HD3 PRO A 29 14.505 14.658 13.119 1.00 62.31 H new ATOM 413 N SER A 30 15.251 14.422 8.660 1.00 62.44 N ATOM 414 CA SER A 30 15.573 13.910 7.333 1.00 64.23 C ATOM 415 C SER A 30 14.541 14.369 6.308 1.00 74.41 C ATOM 416 O SER A 30 14.304 13.697 5.304 1.00 61.55 O ATOM 417 CB SER A 30 15.642 12.382 7.355 1.00 22.43 C ATOM 418 OG SER A 30 16.329 11.885 6.220 1.00 41.24 O ATOM 0 H SER A 30 14.808 13.742 9.278 1.00 62.44 H new ATOM 0 HA SER A 30 16.547 14.306 7.045 1.00 64.23 H new ATOM 0 HB2 SER A 30 16.146 12.051 8.263 1.00 22.43 H new ATOM 0 HB3 SER A 30 14.633 11.970 7.382 1.00 22.43 H new ATOM 0 HG SER A 30 15.946 12.278 5.408 1.00 41.24 H new ATOM 424 N CYS A 31 13.928 15.518 6.569 1.00 54.30 N ATOM 425 CA CYS A 31 12.919 16.069 5.672 1.00 44.05 C ATOM 426 C CYS A 31 13.545 17.056 4.691 1.00 42.43 C ATOM 427 O CYS A 31 14.335 17.916 5.079 1.00 54.52 O ATOM 428 CB CYS A 31 11.815 16.761 6.474 1.00 64.42 C ATOM 429 SG CYS A 31 10.165 16.020 6.259 1.00 51.32 S ATOM 0 H CYS A 31 14.112 16.087 7.395 1.00 54.30 H new ATOM 0 HA CYS A 31 12.484 15.246 5.105 1.00 44.05 H new ATOM 0 HB2 CYS A 31 12.078 16.735 7.531 1.00 64.42 H new ATOM 0 HB3 CYS A 31 11.771 17.810 6.182 1.00 64.42 H new ATOM 434 N ASN A 32 13.186 16.926 3.418 1.00 62.53 N ATOM 435 CA ASN A 32 13.712 17.806 2.381 1.00 64.32 C ATOM 436 C ASN A 32 12.631 18.153 1.362 1.00 63.02 C ATOM 437 O ASN A 32 11.766 18.988 1.621 1.00 13.44 O ATOM 438 CB ASN A 32 14.900 17.146 1.677 1.00 74.45 C ATOM 439 CG ASN A 32 14.514 15.854 0.981 1.00 3.15 C ATOM 440 OD1 ASN A 32 13.595 15.156 1.410 1.00 40.04 O ATOM 441 ND2 ASN A 32 15.218 15.530 -0.097 1.00 51.22 N ATOM 0 H ASN A 32 12.533 16.219 3.080 1.00 62.53 H new ATOM 0 HA ASN A 32 14.047 18.728 2.857 1.00 64.32 H new ATOM 0 HB2 ASN A 32 15.317 17.839 0.946 1.00 74.45 H new ATOM 0 HB3 ASN A 32 15.684 16.943 2.406 1.00 74.45 H new ATOM 0 HD21 ASN A 32 15.006 14.672 -0.606 1.00 51.22 H new ATOM 0 HD22 ASN A 32 15.971 16.139 -0.416 1.00 51.22 H new TER 448 ASN A 32