USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, 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 5 DHA H2 : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DHA C :(H bumps) USER MOD NoAdj-H: A 11 DAL HB3 : A 11 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DAL HB1 : A 11 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DAL H2 : A 11 DAL N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 11 DAL H : A 11 DAL N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 27 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 CYS C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 CYS C :(H bumps) USER MOD NoAdj-H: A 24 DBB HB3 : A 24 DBB CB : A 31 CYS SG :(H bumps) USER MOD NoAdj-H: A 24 DBB H1 : A 24 DBB N : A 23 VAL C :(H bumps) USER MOD NoAdj-H: A 24 DBB H : A 24 DBB N : A 23 VAL C :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.64 K(o=-1.6,f=-2.2!) USER MOD Single : A 17 ASN : amide:sc= -1.14! C(o=-1.1!,f=-4.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -3.13 (180deg=-4.99!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0657 X(o=-0.066,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 8.831 3.729 6.750 1.00 34.53 C HETATM 2 C3 2KT A 1 8.822 5.014 6.855 1.00 33.42 C HETATM 3 C2 2KT A 1 9.193 5.447 7.992 1.00 25.35 C HETATM 4 O3 2KT A 1 10.310 5.946 8.157 1.00 74.33 O HETATM 5 C1 2KT A 1 8.366 5.366 9.043 1.00 25.43 C HETATM 6 O1 2KT A 1 7.270 4.832 8.875 1.00 72.44 O HETATM 0 H43 2KT A 1 9.842 3.357 6.919 1.00 34.53 H new HETATM 0 H42 2KT A 1 8.157 3.299 7.491 1.00 34.53 H new HETATM 0 H41 2KT A 1 8.502 3.443 5.751 1.00 34.53 H new HETATM 0 H32 2KT A 1 9.473 5.434 6.089 1.00 33.42 H new HETATM 0 H31 2KT A 1 7.814 5.377 6.652 1.00 33.42 H new ATOM 12 N ILE A 2 8.759 5.860 10.212 1.00 13.34 N ATOM 13 CA ILE A 2 7.903 5.804 11.391 1.00 31.20 C ATOM 14 C ILE A 2 6.778 6.830 11.304 1.00 44.14 C ATOM 15 O ILE A 2 7.021 8.007 11.034 1.00 11.41 O ATOM 16 CB ILE A 2 8.706 6.048 12.682 1.00 22.22 C ATOM 17 CG1 ILE A 2 10.098 5.423 12.568 1.00 4.43 C ATOM 18 CG2 ILE A 2 7.963 5.482 13.883 1.00 12.52 C ATOM 19 CD1 ILE A 2 10.853 5.386 13.879 1.00 40.22 C ATOM 0 HA ILE A 2 7.476 4.802 11.422 1.00 31.20 H new ATOM 0 HB ILE A 2 8.821 7.123 12.823 1.00 22.22 H new ATOM 0 HG12 ILE A 2 10.001 4.407 12.185 1.00 4.43 H new ATOM 0 HG13 ILE A 2 10.681 5.985 11.838 1.00 4.43 H new ATOM 0 HG21 ILE A 2 8.543 5.662 14.788 1.00 12.52 H new ATOM 0 HG22 ILE A 2 6.992 5.968 13.972 1.00 12.52 H new ATOM 0 HG23 ILE A 2 7.821 4.409 13.751 1.00 12.52 H new ATOM 0 HD11 ILE A 2 11.831 4.930 13.723 1.00 40.22 H new ATOM 0 HD12 ILE A 2 10.982 6.401 14.254 1.00 40.22 H new ATOM 0 HD13 ILE A 2 10.291 4.800 14.606 1.00 40.22 H new HETATM 31 N DBB A 3 5.557 6.378 11.533 1.00 0.15 N HETATM 32 CA DBB A 3 4.393 7.247 11.476 1.00 5.05 C HETATM 33 C DBB A 3 3.191 6.502 10.929 1.00 35.41 C HETATM 34 O DBB A 3 2.047 6.897 11.159 1.00 0.34 O HETATM 35 CB DBB A 3 4.059 7.812 12.873 1.00 61.11 C HETATM 36 CG DBB A 3 5.329 8.413 13.475 1.00 30.12 C HETATM 0 HG3 DBB A 3 6.092 7.639 13.561 1.00 30.12 H new HETATM 0 HG2 DBB A 3 5.694 9.212 12.830 1.00 30.12 H new HETATM 0 HG1 DBB A 3 5.108 8.816 14.463 1.00 30.12 H new HETATM 0 HB2 DBB A 3 3.672 7.022 13.517 1.00 61.11 H new HETATM 0 HA DBB A 3 4.632 8.075 10.808 1.00 5.05 H new HETATM 0 H DBB A 3 5.485 5.408 11.225 1.00 0.15 H new ATOM 43 N LEU A 4 3.449 5.431 10.187 1.00 60.25 N ATOM 44 CA LEU A 4 2.380 4.640 9.585 1.00 3.45 C ATOM 45 C LEU A 4 1.124 4.678 10.449 1.00 34.33 C ATOM 46 O LEU A 4 1.196 4.424 11.656 1.00 1.51 O ATOM 47 CB LEU A 4 2.837 3.193 9.391 1.00 13.44 C ATOM 48 CG LEU A 4 3.591 2.896 8.095 1.00 21.31 C ATOM 49 CD1 LEU A 4 5.053 3.293 8.225 1.00 23.22 C ATOM 50 CD2 LEU A 4 3.467 1.423 7.732 1.00 54.33 C ATOM 0 H LEU A 4 4.389 5.090 9.987 1.00 60.25 H new ATOM 0 HA LEU A 4 2.143 5.072 8.613 1.00 3.45 H new ATOM 0 HB2 LEU A 4 3.476 2.919 10.231 1.00 13.44 H new ATOM 0 HB3 LEU A 4 1.960 2.547 9.434 1.00 13.44 H new ATOM 0 HG LEU A 4 3.145 3.486 7.294 1.00 21.31 H new ATOM 0 HD11 LEU A 4 5.574 3.074 7.293 1.00 23.22 H new ATOM 0 HD12 LEU A 4 5.123 4.360 8.438 1.00 23.22 H new ATOM 0 HD13 LEU A 4 5.512 2.730 9.038 1.00 23.22 H new ATOM 0 HD21 LEU A 4 4.010 1.229 6.807 1.00 54.33 H new ATOM 0 HD22 LEU A 4 3.887 0.814 8.533 1.00 54.33 H new ATOM 0 HD23 LEU A 4 2.416 1.169 7.596 1.00 54.33 H new HETATM 62 N DHA A 5 -0.010 4.990 9.825 1.00 64.24 N HETATM 63 CA DHA A 5 -1.200 5.049 10.501 1.00 34.01 C HETATM 64 CB DHA A 5 -1.692 3.952 11.089 1.00 24.22 C HETATM 65 C DHA A 5 -1.927 6.259 10.548 1.00 42.31 C HETATM 66 O DHA A 5 -2.626 6.623 9.596 1.00 64.41 O HETATM 0 HB2 DHA A 5 -2.639 4.000 11.627 1.00 24.22 H new HETATM 0 HB1 DHA A 5 -1.146 3.011 11.030 1.00 24.22 H new HETATM 70 N DBU A 6 -1.730 7.002 11.631 1.00 34.32 N HETATM 71 CA DBU A 6 -2.344 8.215 11.735 1.00 24.44 C HETATM 72 CB DBU A 6 -3.675 8.294 11.889 1.00 22.31 C HETATM 73 CG DBU A 6 -4.478 7.027 11.946 1.00 2.23 C HETATM 74 C DBU A 6 -1.508 9.481 11.671 1.00 23.41 C HETATM 75 O DBU A 6 -2.020 10.592 11.805 1.00 3.45 O HETATM 0 HG3 DBU A 6 -4.343 6.469 11.019 1.00 2.23 H new HETATM 0 HG2 DBU A 6 -4.142 6.421 12.787 1.00 2.23 H new HETATM 0 HG1 DBU A 6 -5.533 7.270 12.073 1.00 2.23 H new HETATM 0 HB DBU A 6 -4.166 9.264 11.971 1.00 22.31 H new ATOM 81 N CYS A 7 -0.203 9.302 11.495 1.00 3.33 N ATOM 82 CA CYS A 7 0.724 10.427 11.450 1.00 71.23 C ATOM 83 C CYS A 7 0.444 11.313 10.239 1.00 4.23 C ATOM 84 O CYS A 7 0.125 12.493 10.382 1.00 40.03 O ATOM 85 CB CYS A 7 2.168 9.923 11.404 1.00 11.33 C ATOM 86 SG CYS A 7 2.681 9.001 12.889 1.00 73.41 S ATOM 0 H CYS A 7 0.237 8.389 11.381 1.00 3.33 H new ATOM 0 HA CYS A 7 0.582 11.020 12.353 1.00 71.23 H new ATOM 0 HB2 CYS A 7 2.290 9.282 10.531 1.00 11.33 H new ATOM 0 HB3 CYS A 7 2.835 10.775 11.270 1.00 11.33 H new ATOM 91 N ALA A 8 0.567 10.735 9.049 1.00 40.32 N ATOM 92 CA ALA A 8 0.326 11.471 7.814 1.00 14.20 C ATOM 93 C ALA A 8 -1.163 11.737 7.616 1.00 42.15 C ATOM 94 O ALA A 8 -1.572 12.304 6.602 1.00 44.13 O ATOM 95 CB ALA A 8 0.890 10.707 6.625 1.00 3.44 C ATOM 0 H ALA A 8 0.832 9.759 8.914 1.00 40.32 H new ATOM 0 HA ALA A 8 0.834 12.432 7.888 1.00 14.20 H new ATOM 0 HB1 ALA A 8 0.703 11.268 5.710 1.00 3.44 H new ATOM 0 HB2 ALA A 8 1.964 10.573 6.755 1.00 3.44 H new ATOM 0 HB3 ALA A 8 0.408 9.732 6.557 1.00 3.44 H new ATOM 101 N ILE A 9 -1.968 11.324 8.589 1.00 62.05 N ATOM 102 CA ILE A 9 -3.411 11.518 8.520 1.00 43.52 C ATOM 103 C ILE A 9 -3.833 12.773 9.277 1.00 30.21 C ATOM 104 O ILE A 9 -4.602 13.589 8.768 1.00 10.41 O ATOM 105 CB ILE A 9 -4.170 10.307 9.092 1.00 20.11 C ATOM 106 CG1 ILE A 9 -3.733 9.023 8.384 1.00 22.34 C ATOM 107 CG2 ILE A 9 -5.671 10.509 8.954 1.00 15.31 C ATOM 108 CD1 ILE A 9 -4.686 7.866 8.588 1.00 53.14 C ATOM 0 H ILE A 9 -1.645 10.853 9.434 1.00 62.05 H new ATOM 0 HA ILE A 9 -3.665 11.630 7.466 1.00 43.52 H new ATOM 0 HB ILE A 9 -3.931 10.215 10.152 1.00 20.11 H new ATOM 0 HG12 ILE A 9 -3.638 9.221 7.316 1.00 22.34 H new ATOM 0 HG13 ILE A 9 -2.745 8.737 8.745 1.00 22.34 H new ATOM 0 HG21 ILE A 9 -6.194 9.644 9.363 1.00 15.31 H new ATOM 0 HG22 ILE A 9 -5.969 11.404 9.499 1.00 15.31 H new ATOM 0 HG23 ILE A 9 -5.927 10.623 7.901 1.00 15.31 H new ATOM 0 HD11 ILE A 9 -4.313 6.990 8.058 1.00 53.14 H new ATOM 0 HD12 ILE A 9 -4.763 7.641 9.652 1.00 53.14 H new ATOM 0 HD13 ILE A 9 -5.670 8.132 8.201 1.00 53.14 H new ATOM 120 N LEU A 10 -3.324 12.921 10.495 1.00 12.12 N ATOM 121 CA LEU A 10 -3.647 14.078 11.323 1.00 23.15 C ATOM 122 C LEU A 10 -2.569 15.151 11.204 1.00 21.40 C ATOM 123 O LEU A 10 -2.475 16.053 12.038 1.00 72.01 O ATOM 124 CB LEU A 10 -3.802 13.656 12.785 1.00 31.45 C ATOM 125 CG LEU A 10 -4.906 14.361 13.574 1.00 1.02 C ATOM 126 CD1 LEU A 10 -4.763 15.871 13.459 1.00 71.34 C ATOM 127 CD2 LEU A 10 -6.277 13.914 13.088 1.00 12.54 C ATOM 0 H LEU A 10 -2.686 12.255 10.931 1.00 12.12 H new ATOM 0 HA LEU A 10 -4.590 14.495 10.969 1.00 23.15 H new ATOM 0 HB2 LEU A 10 -3.991 12.583 12.814 1.00 31.45 H new ATOM 0 HB3 LEU A 10 -2.853 13.827 13.294 1.00 31.45 H new ATOM 0 HG LEU A 10 -4.808 14.087 14.624 1.00 1.02 H new ATOM 0 HD11 LEU A 10 -5.557 16.356 14.027 1.00 71.34 H new ATOM 0 HD12 LEU A 10 -3.795 16.176 13.856 1.00 71.34 H new ATOM 0 HD13 LEU A 10 -4.834 16.165 12.412 1.00 71.34 H new ATOM 0 HD21 LEU A 10 -7.051 14.426 13.661 1.00 12.54 H new ATOM 0 HD22 LEU A 10 -6.386 14.158 12.031 1.00 12.54 H new ATOM 0 HD23 LEU A 10 -6.378 12.837 13.224 1.00 12.54 H new HETATM 139 N DAL A 11 -1.758 15.050 10.164 1.00 54.41 N HETATM 140 CA DAL A 11 -0.688 16.007 9.938 1.00 5.33 C HETATM 141 CB DAL A 11 0.275 16.002 11.122 1.00 61.44 C HETATM 142 C DAL A 11 -1.240 17.417 9.730 1.00 74.42 C HETATM 143 O DAL A 11 -0.538 18.410 9.921 1.00 74.14 O HETATM 0 HB2 DAL A 11 0.703 15.006 11.238 1.00 61.44 H new HETATM 0 HA DAL A 11 -0.157 15.710 9.033 1.00 5.33 H new ATOM 148 N LYS A 12 -2.506 17.492 9.332 1.00 1.10 N ATOM 149 CA LYS A 12 -3.158 18.774 9.093 1.00 40.14 C ATOM 150 C LYS A 12 -4.505 18.579 8.404 1.00 12.14 C ATOM 151 O LYS A 12 -4.719 19.012 7.272 1.00 71.53 O ATOM 152 CB LYS A 12 -2.262 19.673 8.238 1.00 51.52 C ATOM 153 CG LYS A 12 -1.621 18.954 7.064 1.00 52.13 C ATOM 154 CD LYS A 12 -0.970 19.931 6.099 1.00 13.10 C ATOM 155 CE LYS A 12 -0.302 19.208 4.939 1.00 14.14 C ATOM 156 NZ LYS A 12 1.041 18.685 5.312 1.00 44.53 N ATOM 0 H LYS A 12 -3.101 16.680 9.168 1.00 1.10 H new ATOM 0 HA LYS A 12 -3.329 19.252 10.058 1.00 40.14 H new ATOM 0 HB2 LYS A 12 -2.853 20.509 7.863 1.00 51.52 H new ATOM 0 HB3 LYS A 12 -1.478 20.094 8.867 1.00 51.52 H new ATOM 0 HG2 LYS A 12 -0.873 18.251 7.431 1.00 52.13 H new ATOM 0 HG3 LYS A 12 -2.376 18.370 6.538 1.00 52.13 H new ATOM 0 HD2 LYS A 12 -1.722 20.620 5.715 1.00 13.10 H new ATOM 0 HD3 LYS A 12 -0.230 20.530 6.630 1.00 13.10 H new ATOM 0 HE2 LYS A 12 -0.935 18.383 4.612 1.00 14.14 H new ATOM 0 HE3 LYS A 12 -0.205 19.889 4.094 1.00 14.14 H new ATOM 0 HZ1 LYS A 12 1.463 18.199 4.495 1.00 44.53 H new ATOM 0 HZ2 LYS A 12 1.653 19.475 5.600 1.00 44.53 H new ATOM 0 HZ3 LYS A 12 0.946 18.015 6.102 1.00 44.53 H new ATOM 170 N PRO A 13 -5.437 17.914 9.103 1.00 10.04 N ATOM 171 CA PRO A 13 -6.780 17.649 8.580 1.00 72.25 C ATOM 172 C PRO A 13 -7.622 18.916 8.475 1.00 33.22 C ATOM 173 O PRO A 13 -7.184 19.999 8.866 1.00 32.30 O ATOM 174 CB PRO A 13 -7.381 16.691 9.612 1.00 43.14 C ATOM 175 CG PRO A 13 -6.644 16.983 10.873 1.00 10.11 C ATOM 176 CD PRO A 13 -5.251 17.370 10.459 1.00 12.21 C ATOM 0 HA PRO A 13 -6.750 17.243 7.569 1.00 72.25 H new ATOM 0 HB2 PRO A 13 -8.451 16.858 9.731 1.00 43.14 H new ATOM 0 HB3 PRO A 13 -7.252 15.652 9.310 1.00 43.14 H new ATOM 0 HG2 PRO A 13 -7.124 17.789 11.428 1.00 10.11 H new ATOM 0 HG3 PRO A 13 -6.629 16.111 11.527 1.00 10.11 H new ATOM 0 HD2 PRO A 13 -4.822 18.111 11.134 1.00 12.21 H new ATOM 0 HD3 PRO A 13 -4.579 16.512 10.459 1.00 12.21 H new ATOM 184 N LEU A 14 -8.833 18.774 7.947 1.00 43.15 N ATOM 185 CA LEU A 14 -9.737 19.908 7.791 1.00 33.03 C ATOM 186 C LEU A 14 -10.451 20.218 9.103 1.00 54.41 C ATOM 187 O LEU A 14 -10.450 19.409 10.029 1.00 22.22 O ATOM 188 CB LEU A 14 -10.764 19.620 6.694 1.00 2.23 C ATOM 189 CG LEU A 14 -11.580 18.337 6.858 1.00 3.43 C ATOM 190 CD1 LEU A 14 -12.839 18.606 7.667 1.00 33.32 C ATOM 191 CD2 LEU A 14 -11.932 17.752 5.499 1.00 64.34 C ATOM 0 H LEU A 14 -9.211 17.885 7.620 1.00 43.15 H new ATOM 0 HA LEU A 14 -9.145 20.777 7.506 1.00 33.03 H new ATOM 0 HB2 LEU A 14 -11.455 20.462 6.641 1.00 2.23 H new ATOM 0 HB3 LEU A 14 -10.242 19.575 5.738 1.00 2.23 H new ATOM 0 HG LEU A 14 -10.974 17.610 7.398 1.00 3.43 H new ATOM 0 HD11 LEU A 14 -13.407 17.682 7.774 1.00 33.32 H new ATOM 0 HD12 LEU A 14 -12.565 18.979 8.654 1.00 33.32 H new ATOM 0 HD13 LEU A 14 -13.449 19.350 7.154 1.00 33.32 H new ATOM 0 HD21 LEU A 14 -12.513 16.840 5.635 1.00 64.34 H new ATOM 0 HD22 LEU A 14 -12.519 18.475 4.933 1.00 64.34 H new ATOM 0 HD23 LEU A 14 -11.017 17.522 4.954 1.00 64.34 H new ATOM 203 N GLY A 15 -11.063 21.397 9.173 1.00 34.24 N ATOM 204 CA GLY A 15 -11.775 21.793 10.375 1.00 61.53 C ATOM 205 C GLY A 15 -10.841 22.252 11.477 1.00 71.41 C ATOM 206 O GLY A 15 -11.280 22.828 12.471 1.00 1.11 O ATOM 0 H GLY A 15 -11.078 22.084 8.420 1.00 34.24 H new ATOM 0 HA2 GLY A 15 -12.470 22.597 10.134 1.00 61.53 H new ATOM 0 HA3 GLY A 15 -12.371 20.954 10.734 1.00 61.53 H new ATOM 210 N ASN A 16 -9.549 21.994 11.301 1.00 31.14 N ATOM 211 CA ASN A 16 -8.551 22.383 12.291 1.00 62.21 C ATOM 212 C ASN A 16 -7.163 22.461 11.662 1.00 50.12 C ATOM 213 O ASN A 16 -6.151 22.422 12.360 1.00 0.10 O ATOM 214 CB ASN A 16 -8.541 21.388 13.454 1.00 44.53 C ATOM 215 CG ASN A 16 -7.651 21.842 14.595 1.00 45.24 C ATOM 216 OD1 ASN A 16 -6.445 21.594 14.593 1.00 62.44 O ATOM 217 ND2 ASN A 16 -8.243 22.511 15.577 1.00 41.42 N ATOM 0 H ASN A 16 -9.169 21.518 10.483 1.00 31.14 H new ATOM 0 HA ASN A 16 -8.816 23.371 12.669 1.00 62.21 H new ATOM 0 HB2 ASN A 16 -9.558 21.253 13.822 1.00 44.53 H new ATOM 0 HB3 ASN A 16 -8.200 20.417 13.095 1.00 44.53 H new ATOM 0 HD21 ASN A 16 -7.695 22.842 16.371 1.00 41.42 H new ATOM 0 HD22 ASN A 16 -9.246 22.694 15.537 1.00 41.42 H new ATOM 224 N ASN A 17 -7.125 22.572 10.338 1.00 41.21 N ATOM 225 CA ASN A 17 -5.862 22.656 9.614 1.00 5.21 C ATOM 226 C ASN A 17 -5.007 23.804 10.143 1.00 41.13 C ATOM 227 O ASN A 17 -5.413 24.965 10.100 1.00 23.32 O ATOM 228 CB ASN A 17 -6.119 22.844 8.118 1.00 42.24 C ATOM 229 CG ASN A 17 -4.898 23.362 7.382 1.00 52.23 C ATOM 230 OD1 ASN A 17 -3.771 23.239 7.862 1.00 33.10 O ATOM 231 ND2 ASN A 17 -5.118 23.946 6.209 1.00 1.25 N ATOM 0 H ASN A 17 -7.954 22.606 9.745 1.00 41.21 H new ATOM 0 HA ASN A 17 -5.321 21.722 9.768 1.00 5.21 H new ATOM 0 HB2 ASN A 17 -6.426 21.893 7.683 1.00 42.24 H new ATOM 0 HB3 ASN A 17 -6.946 23.540 7.979 1.00 42.24 H new ATOM 0 HD21 ASN A 17 -4.336 24.314 5.668 1.00 1.25 H new ATOM 0 HD22 ASN A 17 -6.069 24.026 5.850 1.00 1.25 H new ATOM 238 N GLY A 18 -3.820 23.471 10.641 1.00 61.34 N ATOM 239 CA GLY A 18 -2.926 24.484 11.170 1.00 53.21 C ATOM 240 C GLY A 18 -2.519 24.207 12.603 1.00 32.25 C ATOM 241 O GLY A 18 -1.974 25.078 13.281 1.00 44.21 O ATOM 0 H GLY A 18 -3.462 22.517 10.687 1.00 61.34 H new ATOM 0 HA2 GLY A 18 -2.034 24.538 10.546 1.00 53.21 H new ATOM 0 HA3 GLY A 18 -3.413 25.458 11.116 1.00 53.21 H new ATOM 245 N TYR A 19 -2.786 22.991 13.068 1.00 50.23 N ATOM 246 CA TYR A 19 -2.448 22.603 14.432 1.00 65.33 C ATOM 247 C TYR A 19 -0.937 22.473 14.602 1.00 10.03 C ATOM 248 O TYR A 19 -0.169 22.773 13.687 1.00 23.04 O ATOM 249 CB TYR A 19 -3.128 21.281 14.791 1.00 20.25 C ATOM 250 CG TYR A 19 -3.443 21.143 16.264 1.00 53.22 C ATOM 251 CD1 TYR A 19 -4.173 22.118 16.932 1.00 0.34 C ATOM 252 CD2 TYR A 19 -3.012 20.037 16.986 1.00 11.21 C ATOM 253 CE1 TYR A 19 -4.463 21.997 18.278 1.00 64.13 C ATOM 254 CE2 TYR A 19 -3.298 19.907 18.331 1.00 34.33 C ATOM 255 CZ TYR A 19 -4.023 20.889 18.973 1.00 54.33 C ATOM 256 OH TYR A 19 -4.311 20.764 20.312 1.00 11.05 O ATOM 0 H TYR A 19 -3.235 22.257 12.520 1.00 50.23 H new ATOM 0 HA TYR A 19 -2.806 23.383 15.104 1.00 65.33 H new ATOM 0 HB2 TYR A 19 -4.052 21.191 14.220 1.00 20.25 H new ATOM 0 HB3 TYR A 19 -2.484 20.456 14.487 1.00 20.25 H new ATOM 0 HD1 TYR A 19 -4.520 22.986 16.390 1.00 0.34 H new ATOM 0 HD2 TYR A 19 -2.444 19.266 16.487 1.00 11.21 H new ATOM 0 HE1 TYR A 19 -5.030 22.765 18.783 1.00 64.13 H new ATOM 0 HE2 TYR A 19 -2.956 19.041 18.877 1.00 34.33 H new ATOM 0 HH TYR A 19 -3.931 19.927 20.652 1.00 11.05 H new ATOM 266 N LEU A 20 -0.518 22.023 15.780 1.00 41.41 N ATOM 267 CA LEU A 20 0.901 21.852 16.073 1.00 50.33 C ATOM 268 C LEU A 20 1.454 20.610 15.381 1.00 34.05 C ATOM 269 O LEU A 20 2.131 19.790 16.003 1.00 55.14 O ATOM 270 CB LEU A 20 1.122 21.750 17.583 1.00 54.31 C ATOM 271 CG LEU A 20 2.577 21.754 18.050 1.00 5.13 C ATOM 272 CD1 LEU A 20 3.395 22.751 17.243 1.00 73.30 C ATOM 273 CD2 LEU A 20 2.660 22.073 19.536 1.00 52.51 C ATOM 0 H LEU A 20 -1.140 21.770 16.547 1.00 41.41 H new ATOM 0 HA LEU A 20 1.433 22.724 15.693 1.00 50.33 H new ATOM 0 HB2 LEU A 20 0.605 22.581 18.063 1.00 54.31 H new ATOM 0 HB3 LEU A 20 0.650 20.834 17.938 1.00 54.31 H new ATOM 0 HG LEU A 20 2.992 20.759 17.888 1.00 5.13 H new ATOM 0 HD11 LEU A 20 4.428 22.739 17.590 1.00 73.30 H new ATOM 0 HD12 LEU A 20 3.364 22.478 16.188 1.00 73.30 H new ATOM 0 HD13 LEU A 20 2.980 23.751 17.372 1.00 73.30 H new ATOM 0 HD21 LEU A 20 3.704 22.071 19.851 1.00 52.51 H new ATOM 0 HD22 LEU A 20 2.226 23.056 19.722 1.00 52.51 H new ATOM 0 HD23 LEU A 20 2.110 21.321 20.101 1.00 52.51 H new ATOM 285 N CYS A 21 1.162 20.478 14.092 1.00 64.03 N ATOM 286 CA CYS A 21 1.631 19.337 13.314 1.00 10.23 C ATOM 287 C CYS A 21 2.982 19.636 12.670 1.00 32.23 C ATOM 288 O CYS A 21 3.658 20.596 13.042 1.00 15.24 O ATOM 289 CB CYS A 21 0.609 18.974 12.236 1.00 74.14 C ATOM 290 SG CYS A 21 -0.048 17.280 12.374 1.00 43.15 S ATOM 0 H CYS A 21 0.602 21.147 13.563 1.00 64.03 H new ATOM 0 HA CYS A 21 1.751 18.491 13.991 1.00 10.23 H new ATOM 0 HB2 CYS A 21 -0.221 19.679 12.285 1.00 74.14 H new ATOM 0 HB3 CYS A 21 1.072 19.094 11.256 1.00 74.14 H new HETATM 295 N DBB A 22 3.365 18.812 11.710 1.00 71.44 N HETATM 296 CA DBB A 22 4.632 18.975 11.018 1.00 43.45 C HETATM 297 C DBB A 22 5.774 19.104 12.008 1.00 5.11 C HETATM 298 O DBB A 22 6.706 19.880 11.796 1.00 3.21 O HETATM 299 CB DBB A 22 4.901 17.786 10.072 1.00 52.24 C HETATM 300 CG DBB A 22 3.653 17.544 9.223 1.00 41.25 C HETATM 0 HG3 DBB A 22 2.809 17.316 9.874 1.00 41.25 H new HETATM 0 HG2 DBB A 22 3.430 18.438 8.640 1.00 41.25 H new HETATM 0 HG1 DBB A 22 3.829 16.706 8.549 1.00 41.25 H new HETATM 0 HB2 DBB A 22 5.146 16.893 10.647 1.00 52.24 H new HETATM 0 HA DBB A 22 4.569 19.889 10.427 1.00 43.45 H new ATOM 307 N VAL A 23 5.692 18.355 13.103 1.00 64.41 N ATOM 308 CA VAL A 23 6.716 18.402 14.140 1.00 21.31 C ATOM 309 C VAL A 23 7.224 17.004 14.475 1.00 34.32 C ATOM 310 O VAL A 23 6.462 16.036 14.451 1.00 63.40 O ATOM 311 CB VAL A 23 6.184 19.064 15.425 1.00 54.25 C ATOM 312 CG1 VAL A 23 7.333 19.441 16.347 1.00 33.22 C ATOM 313 CG2 VAL A 23 5.341 20.284 15.084 1.00 35.13 C ATOM 0 H VAL A 23 4.927 17.708 13.295 1.00 64.41 H new ATOM 0 HA VAL A 23 7.538 18.999 13.746 1.00 21.31 H new ATOM 0 HB VAL A 23 5.551 18.347 15.948 1.00 54.25 H new ATOM 0 HG11 VAL A 23 6.937 19.907 17.249 1.00 33.22 H new ATOM 0 HG12 VAL A 23 7.892 18.545 16.617 1.00 33.22 H new ATOM 0 HG13 VAL A 23 7.994 20.141 15.837 1.00 33.22 H new ATOM 0 HG21 VAL A 23 4.973 20.740 16.003 1.00 35.13 H new ATOM 0 HG22 VAL A 23 5.949 21.006 14.539 1.00 35.13 H new ATOM 0 HG23 VAL A 23 4.496 19.981 14.465 1.00 35.13 H new HETATM 323 N DBB A 24 8.505 16.907 14.786 1.00 4.40 N HETATM 324 CA DBB A 24 9.121 15.634 15.119 1.00 62.33 C HETATM 325 C DBB A 24 9.391 14.822 13.865 1.00 31.15 C HETATM 326 O DBB A 24 9.067 15.249 12.757 1.00 35.22 O HETATM 327 CB DBB A 24 10.440 15.845 15.891 1.00 64.11 C HETATM 328 CG DBB A 24 10.356 17.168 16.651 1.00 4.24 C HETATM 0 HG3 DBB A 24 10.206 17.984 15.945 1.00 4.24 H new HETATM 0 HG2 DBB A 24 9.520 17.134 17.349 1.00 4.24 H new HETATM 0 HG1 DBB A 24 11.282 17.331 17.202 1.00 4.24 H new HETATM 0 HB2 DBB A 24 11.284 15.858 15.201 1.00 64.11 H new HETATM 0 HA DBB A 24 8.424 15.087 15.754 1.00 62.33 H new ATOM 335 N LYS A 25 10.004 13.656 14.039 1.00 10.04 N ATOM 336 CA LYS A 25 10.337 12.791 12.914 1.00 63.10 C ATOM 337 C LYS A 25 9.423 13.069 11.725 1.00 62.41 C ATOM 338 O LYS A 25 9.848 12.990 10.573 1.00 43.42 O ATOM 339 CB LYS A 25 10.226 11.321 13.324 1.00 61.32 C ATOM 340 CG LYS A 25 11.556 10.587 13.325 1.00 3.43 C ATOM 341 CD LYS A 25 11.609 9.530 14.415 1.00 73.52 C ATOM 342 CE LYS A 25 12.399 8.309 13.969 1.00 60.11 C ATOM 343 NZ LYS A 25 11.982 7.841 12.618 1.00 12.01 N ATOM 0 H LYS A 25 10.280 13.288 14.949 1.00 10.04 H new ATOM 0 HA LYS A 25 11.364 13.002 12.617 1.00 63.10 H new ATOM 0 HB2 LYS A 25 9.788 11.263 14.320 1.00 61.32 H new ATOM 0 HB3 LYS A 25 9.541 10.814 12.644 1.00 61.32 H new ATOM 0 HG2 LYS A 25 11.714 10.118 12.354 1.00 3.43 H new ATOM 0 HG3 LYS A 25 12.367 11.301 13.470 1.00 3.43 H new ATOM 0 HD2 LYS A 25 12.064 9.952 15.311 1.00 73.52 H new ATOM 0 HD3 LYS A 25 10.596 9.231 14.683 1.00 73.52 H new ATOM 0 HE2 LYS A 25 13.462 8.549 13.958 1.00 60.11 H new ATOM 0 HE3 LYS A 25 12.261 7.504 14.691 1.00 60.11 H new ATOM 0 HZ1 LYS A 25 12.318 6.868 12.468 1.00 12.01 H new ATOM 0 HZ2 LYS A 25 10.945 7.863 12.548 1.00 12.01 H new ATOM 0 HZ3 LYS A 25 12.391 8.464 11.893 1.00 12.01 H new ATOM 357 N GLU A 26 8.167 13.394 12.013 1.00 10.31 N ATOM 358 CA GLU A 26 7.194 13.684 10.966 1.00 2.22 C ATOM 359 C GLU A 26 7.754 14.693 9.967 1.00 22.24 C ATOM 360 O GLU A 26 7.684 14.488 8.755 1.00 20.02 O ATOM 361 CB GLU A 26 5.898 14.221 11.578 1.00 44.13 C ATOM 362 CG GLU A 26 5.555 13.598 12.921 1.00 44.35 C ATOM 363 CD GLU A 26 4.126 13.877 13.345 1.00 65.12 C ATOM 364 OE1 GLU A 26 3.208 13.231 12.798 1.00 21.15 O ATOM 365 OE2 GLU A 26 3.927 14.741 14.224 1.00 42.30 O ATOM 0 H GLU A 26 7.799 13.463 12.962 1.00 10.31 H new ATOM 0 HA GLU A 26 6.980 12.755 10.437 1.00 2.22 H new ATOM 0 HB2 GLU A 26 5.984 15.301 11.699 1.00 44.13 H new ATOM 0 HB3 GLU A 26 5.077 14.042 10.884 1.00 44.13 H new ATOM 0 HG2 GLU A 26 5.711 12.520 12.868 1.00 44.35 H new ATOM 0 HG3 GLU A 26 6.237 13.981 13.680 1.00 44.35 H new ATOM 372 N CYS A 27 8.310 15.783 10.485 1.00 12.31 N ATOM 373 CA CYS A 27 8.881 16.825 9.641 1.00 43.41 C ATOM 374 C CYS A 27 10.332 17.101 10.025 1.00 43.45 C ATOM 375 O CYS A 27 11.070 17.747 9.280 1.00 14.02 O ATOM 376 CB CYS A 27 8.059 18.111 9.754 1.00 20.31 C ATOM 377 SG CYS A 27 6.383 17.986 9.051 1.00 21.50 S ATOM 0 H CYS A 27 8.377 15.967 11.486 1.00 12.31 H new ATOM 0 HA CYS A 27 8.856 16.476 8.609 1.00 43.41 H new ATOM 0 HB2 CYS A 27 7.981 18.388 10.805 1.00 20.31 H new ATOM 0 HB3 CYS A 27 8.593 18.917 9.251 1.00 20.31 H new ATOM 382 N MET A 28 10.734 16.607 11.191 1.00 43.22 N ATOM 383 CA MET A 28 12.097 16.799 11.673 1.00 43.23 C ATOM 384 C MET A 28 12.728 15.467 12.066 1.00 73.13 C ATOM 385 O MET A 28 12.307 14.811 13.019 1.00 4.44 O ATOM 386 CB MET A 28 12.109 17.754 12.868 1.00 52.44 C ATOM 387 CG MET A 28 10.979 18.771 12.844 1.00 42.44 C ATOM 388 SD MET A 28 11.140 20.019 14.136 1.00 72.52 S ATOM 389 CE MET A 28 11.834 21.383 13.205 1.00 32.45 C ATOM 0 H MET A 28 10.136 16.071 11.820 1.00 43.22 H new ATOM 0 HA MET A 28 12.683 17.234 10.864 1.00 43.23 H new ATOM 0 HB2 MET A 28 12.044 17.173 13.788 1.00 52.44 H new ATOM 0 HB3 MET A 28 13.062 18.282 12.891 1.00 52.44 H new ATOM 0 HG2 MET A 28 10.958 19.262 11.871 1.00 42.44 H new ATOM 0 HG3 MET A 28 10.027 18.253 12.961 1.00 42.44 H new ATOM 0 HE1 MET A 28 11.992 22.233 13.868 1.00 32.45 H new ATOM 0 HE2 MET A 28 12.787 21.080 12.771 1.00 32.45 H new ATOM 0 HE3 MET A 28 11.146 21.667 12.408 1.00 32.45 H new ATOM 399 N PRO A 29 13.760 15.055 11.315 1.00 41.31 N ATOM 400 CA PRO A 29 14.470 13.798 11.567 1.00 61.34 C ATOM 401 C PRO A 29 15.294 13.844 12.849 1.00 62.22 C ATOM 402 O PRO A 29 15.755 12.813 13.339 1.00 10.12 O ATOM 403 CB PRO A 29 15.385 13.657 10.348 1.00 62.14 C ATOM 404 CG PRO A 29 15.592 15.052 9.866 1.00 24.54 C ATOM 405 CD PRO A 29 14.314 15.786 10.163 1.00 42.02 C ATOM 0 HA PRO A 29 13.783 12.962 11.701 1.00 61.34 H new ATOM 0 HB2 PRO A 29 16.331 13.186 10.615 1.00 62.14 H new ATOM 0 HB3 PRO A 29 14.926 13.036 9.578 1.00 62.14 H new ATOM 0 HG2 PRO A 29 16.437 15.519 10.372 1.00 24.54 H new ATOM 0 HG3 PRO A 29 15.812 15.068 8.799 1.00 24.54 H new ATOM 0 HD2 PRO A 29 14.499 16.833 10.403 1.00 42.02 H new ATOM 0 HD3 PRO A 29 13.634 15.769 9.312 1.00 42.02 H new ATOM 413 N SER A 30 15.476 15.045 13.387 1.00 14.43 N ATOM 414 CA SER A 30 16.247 15.226 14.611 1.00 23.14 C ATOM 415 C SER A 30 15.416 14.858 15.837 1.00 63.33 C ATOM 416 O SER A 30 15.634 15.382 16.929 1.00 13.25 O ATOM 417 CB SER A 30 16.732 16.673 14.725 1.00 35.35 C ATOM 418 OG SER A 30 17.932 16.751 15.474 1.00 0.13 O ATOM 0 H SER A 30 15.100 15.908 12.994 1.00 14.43 H new ATOM 0 HA SER A 30 17.111 14.563 14.567 1.00 23.14 H new ATOM 0 HB2 SER A 30 16.894 17.085 13.729 1.00 35.35 H new ATOM 0 HB3 SER A 30 15.963 17.281 15.200 1.00 35.35 H new ATOM 0 HG SER A 30 18.222 17.685 15.531 1.00 0.13 H new ATOM 424 N CYS A 31 14.463 13.952 15.647 1.00 71.23 N ATOM 425 CA CYS A 31 13.597 13.512 16.734 1.00 5.04 C ATOM 426 C CYS A 31 14.119 12.219 17.355 1.00 14.12 C ATOM 427 O CYS A 31 13.646 11.130 17.034 1.00 61.24 O ATOM 428 CB CYS A 31 12.169 13.307 16.226 1.00 11.24 C ATOM 429 SG CYS A 31 10.943 14.420 16.986 1.00 32.34 S ATOM 0 H CYS A 31 14.271 13.508 14.749 1.00 71.23 H new ATOM 0 HA CYS A 31 13.594 14.287 17.500 1.00 5.04 H new ATOM 0 HB2 CYS A 31 12.155 13.451 15.146 1.00 11.24 H new ATOM 0 HB3 CYS A 31 11.873 12.275 16.414 1.00 11.24 H new ATOM 434 N ASN A 32 15.095 12.349 18.247 1.00 5.20 N ATOM 435 CA ASN A 32 15.681 11.192 18.913 1.00 24.32 C ATOM 436 C ASN A 32 14.906 10.843 20.180 1.00 20.10 C ATOM 437 O ASN A 32 15.483 10.387 21.167 1.00 62.34 O ATOM 438 CB ASN A 32 17.147 11.463 19.257 1.00 2.14 C ATOM 439 CG ASN A 32 17.983 11.764 18.029 1.00 45.33 C ATOM 440 OD1 ASN A 32 18.643 10.881 17.481 1.00 24.24 O ATOM 441 ND2 ASN A 32 17.959 13.017 17.589 1.00 2.23 N ATOM 0 H ASN A 32 15.497 13.244 18.525 1.00 5.20 H new ATOM 0 HA ASN A 32 15.626 10.345 18.230 1.00 24.32 H new ATOM 0 HB2 ASN A 32 17.206 12.304 19.948 1.00 2.14 H new ATOM 0 HB3 ASN A 32 17.562 10.597 19.773 1.00 2.14 H new ATOM 0 HD21 ASN A 32 18.502 13.279 16.766 1.00 2.23 H new ATOM 0 HD22 ASN A 32 17.398 13.717 18.074 1.00 2.23 H new TER 448 ASN A 32