USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, 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 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= -2.35! C(o=-2.3!,f=-3.4!) USER MOD Single : A 17 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.8) 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 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.228 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 5.007 3.616 13.968 1.00 13.44 C HETATM 2 C3 2KT A 1 5.357 3.454 15.199 1.00 44.14 C HETATM 3 C2 2KT A 1 6.232 4.284 15.605 1.00 11.04 C HETATM 4 O3 2KT A 1 7.392 4.251 15.188 1.00 4.14 O HETATM 5 C1 2KT A 1 5.901 5.219 16.506 1.00 54.02 C HETATM 6 O1 2KT A 1 4.730 5.265 16.885 1.00 1.53 O HETATM 0 H43 2KT A 1 4.587 4.613 13.837 1.00 13.44 H new HETATM 0 H42 2KT A 1 5.879 3.502 13.324 1.00 13.44 H new HETATM 0 H41 2KT A 1 4.259 2.869 13.701 1.00 13.44 H new HETATM 0 H32 2KT A 1 4.473 3.537 15.831 1.00 44.14 H new HETATM 0 H31 2KT A 1 5.745 2.443 15.325 1.00 44.14 H new ATOM 12 N ILE A 2 6.838 6.050 16.948 1.00 45.14 N ATOM 13 CA ILE A 2 6.539 7.089 17.925 1.00 31.12 C ATOM 14 C ILE A 2 5.397 7.980 17.448 1.00 3.11 C ATOM 15 O ILE A 2 5.202 8.162 16.246 1.00 41.45 O ATOM 16 CB ILE A 2 7.773 7.964 18.212 1.00 0.44 C ATOM 17 CG1 ILE A 2 8.028 8.923 17.047 1.00 15.15 C ATOM 18 CG2 ILE A 2 8.994 7.092 18.464 1.00 10.43 C ATOM 19 CD1 ILE A 2 8.404 8.223 15.760 1.00 11.52 C ATOM 0 HA ILE A 2 6.242 6.582 18.843 1.00 31.12 H new ATOM 0 HB ILE A 2 7.581 8.554 19.108 1.00 0.44 H new ATOM 0 HG12 ILE A 2 7.133 9.522 16.877 1.00 15.15 H new ATOM 0 HG13 ILE A 2 8.826 9.613 17.323 1.00 15.15 H new ATOM 0 HG21 ILE A 2 9.858 7.725 18.665 1.00 10.43 H new ATOM 0 HG22 ILE A 2 8.809 6.447 19.323 1.00 10.43 H new ATOM 0 HG23 ILE A 2 9.191 6.479 17.585 1.00 10.43 H new ATOM 0 HD11 ILE A 2 8.570 8.964 14.978 1.00 11.52 H new ATOM 0 HD12 ILE A 2 9.316 7.646 15.913 1.00 11.52 H new ATOM 0 HD13 ILE A 2 7.597 7.554 15.461 1.00 11.52 H new HETATM 31 N DBB A 3 4.653 8.530 18.393 1.00 54.04 N HETATM 32 CA DBB A 3 3.528 9.396 18.077 1.00 25.54 C HETATM 33 C DBB A 3 2.307 9.009 18.890 1.00 55.03 C HETATM 34 O DBB A 3 1.380 9.805 19.050 1.00 4.24 O HETATM 35 CB DBB A 3 3.880 10.874 18.345 1.00 31.02 C HETATM 36 CG DBB A 3 5.202 11.197 17.649 1.00 12.21 C HETATM 0 HG3 DBB A 3 5.988 10.552 18.043 1.00 12.21 H new HETATM 0 HG2 DBB A 3 5.099 11.030 16.577 1.00 12.21 H new HETATM 0 HG1 DBB A 3 5.463 12.240 17.830 1.00 12.21 H new HETATM 0 HB2 DBB A 3 3.963 11.054 19.417 1.00 31.02 H new HETATM 0 HA DBB A 3 3.303 9.273 17.018 1.00 25.54 H new HETATM 0 H DBB A 3 4.546 7.786 19.083 1.00 54.04 H new ATOM 43 N LEU A 4 2.295 7.777 19.387 1.00 41.22 N ATOM 44 CA LEU A 4 1.169 7.278 20.168 1.00 72.33 C ATOM 45 C LEU A 4 0.492 8.410 20.933 1.00 1.24 C ATOM 46 O LEU A 4 1.169 9.179 21.624 1.00 15.02 O ATOM 47 CB LEU A 4 1.638 6.197 21.143 1.00 64.21 C ATOM 48 CG LEU A 4 2.012 4.850 20.523 1.00 64.01 C ATOM 49 CD1 LEU A 4 3.484 4.830 20.138 1.00 34.54 C ATOM 50 CD2 LEU A 4 1.695 3.714 21.484 1.00 75.20 C ATOM 0 H LEU A 4 3.053 7.105 19.263 1.00 41.22 H new ATOM 0 HA LEU A 4 0.444 6.846 19.478 1.00 72.33 H new ATOM 0 HB2 LEU A 4 2.503 6.577 21.687 1.00 64.21 H new ATOM 0 HB3 LEU A 4 0.849 6.030 21.876 1.00 64.21 H new ATOM 0 HG LEU A 4 1.419 4.711 19.619 1.00 64.01 H new ATOM 0 HD11 LEU A 4 3.732 3.864 19.699 1.00 34.54 H new ATOM 0 HD12 LEU A 4 3.681 5.620 19.413 1.00 34.54 H new ATOM 0 HD13 LEU A 4 4.095 4.992 21.026 1.00 34.54 H new ATOM 0 HD21 LEU A 4 1.968 2.763 21.026 1.00 75.20 H new ATOM 0 HD22 LEU A 4 2.261 3.848 22.406 1.00 75.20 H new ATOM 0 HD23 LEU A 4 0.629 3.715 21.710 1.00 75.20 H new HETATM 62 N DHA A 5 -0.830 8.499 20.805 1.00 62.43 N HETATM 63 CA DHA A 5 -1.542 9.475 21.451 1.00 55.20 C HETATM 64 CB DHA A 5 -1.551 9.524 22.788 1.00 21.23 C HETATM 65 C DHA A 5 -2.297 10.409 20.707 1.00 64.13 C HETATM 66 O DHA A 5 -3.405 10.114 20.247 1.00 10.20 O HETATM 0 HB2 DHA A 5 -2.118 10.301 23.301 1.00 21.23 H new HETATM 0 HB1 DHA A 5 -0.992 8.787 23.364 1.00 21.23 H new HETATM 70 N DBU A 6 -1.695 11.568 20.467 1.00 4.13 N HETATM 71 CA DBU A 6 -2.323 12.507 19.705 1.00 12.55 C HETATM 72 CB DBU A 6 -3.461 13.079 20.130 1.00 33.42 C HETATM 73 CG DBU A 6 -4.031 12.669 21.457 1.00 63.10 C HETATM 74 C DBU A 6 -1.727 12.901 18.365 1.00 14.35 C HETATM 75 O DBU A 6 -2.200 13.825 17.702 1.00 1.02 O HETATM 0 HG3 DBU A 6 -4.251 11.601 21.444 1.00 63.10 H new HETATM 0 HG2 DBU A 6 -3.308 12.882 22.245 1.00 63.10 H new HETATM 0 HG1 DBU A 6 -4.949 13.226 21.647 1.00 63.10 H new HETATM 0 HB DBU A 6 -3.964 13.830 19.521 1.00 33.42 H new ATOM 81 N CYS A 7 -0.658 12.211 17.984 1.00 73.52 N ATOM 82 CA CYS A 7 0.037 12.504 16.737 1.00 42.14 C ATOM 83 C CYS A 7 -0.867 12.243 15.535 1.00 24.32 C ATOM 84 O CYS A 7 -1.129 13.141 14.736 1.00 61.22 O ATOM 85 CB CYS A 7 1.308 11.659 16.626 1.00 1.40 C ATOM 86 SG CYS A 7 2.571 12.049 17.879 1.00 4.42 S ATOM 0 H CYS A 7 -0.254 11.444 18.522 1.00 73.52 H new ATOM 0 HA CYS A 7 0.309 13.559 16.742 1.00 42.14 H new ATOM 0 HB2 CYS A 7 1.040 10.606 16.711 1.00 1.40 H new ATOM 0 HB3 CYS A 7 1.739 11.799 15.635 1.00 1.40 H new ATOM 91 N ALA A 8 -1.340 11.007 15.416 1.00 64.55 N ATOM 92 CA ALA A 8 -2.216 10.627 14.314 1.00 45.11 C ATOM 93 C ALA A 8 -3.543 11.374 14.386 1.00 71.01 C ATOM 94 O ALA A 8 -4.377 11.265 13.486 1.00 22.22 O ATOM 95 CB ALA A 8 -2.452 9.124 14.321 1.00 12.15 C ATOM 0 H ALA A 8 -1.131 10.252 16.069 1.00 64.55 H new ATOM 0 HA ALA A 8 -1.725 10.901 13.380 1.00 45.11 H new ATOM 0 HB1 ALA A 8 -3.108 8.855 13.493 1.00 12.15 H new ATOM 0 HB2 ALA A 8 -1.499 8.606 14.213 1.00 12.15 H new ATOM 0 HB3 ALA A 8 -2.918 8.833 15.262 1.00 12.15 H new ATOM 101 N ILE A 9 -3.733 12.131 15.461 1.00 41.41 N ATOM 102 CA ILE A 9 -4.959 12.896 15.649 1.00 54.31 C ATOM 103 C ILE A 9 -4.784 14.338 15.185 1.00 15.54 C ATOM 104 O ILE A 9 -5.622 14.875 14.459 1.00 70.45 O ATOM 105 CB ILE A 9 -5.404 12.893 17.123 1.00 14.13 C ATOM 106 CG1 ILE A 9 -5.496 11.459 17.648 1.00 20.21 C ATOM 107 CG2 ILE A 9 -6.741 13.605 17.275 1.00 64.32 C ATOM 108 CD1 ILE A 9 -6.232 11.343 18.965 1.00 65.23 C ATOM 0 H ILE A 9 -3.053 12.231 16.215 1.00 41.41 H new ATOM 0 HA ILE A 9 -5.728 12.414 15.045 1.00 54.31 H new ATOM 0 HB ILE A 9 -4.660 13.429 17.712 1.00 14.13 H new ATOM 0 HG12 ILE A 9 -5.999 10.840 16.905 1.00 20.21 H new ATOM 0 HG13 ILE A 9 -4.489 11.059 17.767 1.00 20.21 H new ATOM 0 HG21 ILE A 9 -7.042 13.594 18.323 1.00 64.32 H new ATOM 0 HG22 ILE A 9 -6.645 14.636 16.936 1.00 64.32 H new ATOM 0 HG23 ILE A 9 -7.495 13.095 16.676 1.00 64.32 H new ATOM 0 HD11 ILE A 9 -6.258 10.299 19.276 1.00 65.23 H new ATOM 0 HD12 ILE A 9 -5.718 11.935 19.722 1.00 65.23 H new ATOM 0 HD13 ILE A 9 -7.251 11.712 18.846 1.00 65.23 H new ATOM 120 N LEU A 10 -3.690 14.961 15.609 1.00 53.41 N ATOM 121 CA LEU A 10 -3.403 16.342 15.236 1.00 52.21 C ATOM 122 C LEU A 10 -2.457 16.398 14.041 1.00 71.13 C ATOM 123 O LEU A 10 -1.794 17.408 13.802 1.00 43.41 O ATOM 124 CB LEU A 10 -2.793 17.095 16.420 1.00 64.44 C ATOM 125 CG LEU A 10 -2.877 18.620 16.361 1.00 43.23 C ATOM 126 CD1 LEU A 10 -4.224 19.101 16.878 1.00 65.00 C ATOM 127 CD2 LEU A 10 -1.742 19.248 17.157 1.00 13.04 C ATOM 0 H LEU A 10 -2.987 14.532 16.211 1.00 53.41 H new ATOM 0 HA LEU A 10 -4.342 16.819 14.955 1.00 52.21 H new ATOM 0 HB2 LEU A 10 -3.287 16.759 17.332 1.00 64.44 H new ATOM 0 HB3 LEU A 10 -1.744 16.812 16.503 1.00 64.44 H new ATOM 0 HG LEU A 10 -2.779 18.930 15.321 1.00 43.23 H new ATOM 0 HD11 LEU A 10 -4.265 20.189 16.828 1.00 65.00 H new ATOM 0 HD12 LEU A 10 -5.021 18.679 16.265 1.00 65.00 H new ATOM 0 HD13 LEU A 10 -4.353 18.780 17.912 1.00 65.00 H new ATOM 0 HD21 LEU A 10 -1.818 20.334 17.104 1.00 13.04 H new ATOM 0 HD22 LEU A 10 -1.808 18.930 18.198 1.00 13.04 H new ATOM 0 HD23 LEU A 10 -0.786 18.930 16.741 1.00 13.04 H new HETATM 139 N DAL A 11 -2.399 15.310 13.291 1.00 54.21 N HETATM 140 CA DAL A 11 -1.534 15.234 12.125 1.00 1.13 C HETATM 141 CB DAL A 11 -0.092 15.532 12.526 1.00 54.23 C HETATM 142 C DAL A 11 -1.981 16.213 11.040 1.00 23.32 C HETATM 143 O DAL A 11 -1.165 16.739 10.283 1.00 22.10 O HETATM 0 HB3 DAL A 11 -0.032 16.533 12.952 1.00 54.23 H new HETATM 0 HA DAL A 11 -1.599 14.224 11.721 1.00 1.13 H new ATOM 148 N LYS A 12 -3.287 16.447 10.970 1.00 3.54 N ATOM 149 CA LYS A 12 -3.849 17.358 9.980 1.00 71.42 C ATOM 150 C LYS A 12 -5.119 18.018 10.507 1.00 51.12 C ATOM 151 O LYS A 12 -6.237 17.606 10.196 1.00 42.24 O ATOM 152 CB LYS A 12 -4.153 16.607 8.682 1.00 72.54 C ATOM 153 CG LYS A 12 -4.834 15.266 8.899 1.00 2.24 C ATOM 154 CD LYS A 12 -5.362 14.691 7.596 1.00 31.22 C ATOM 155 CE LYS A 12 -6.759 15.206 7.285 1.00 1.20 C ATOM 156 NZ LYS A 12 -7.815 14.328 7.861 1.00 51.42 N ATOM 0 H LYS A 12 -3.976 16.018 11.587 1.00 3.54 H new ATOM 0 HA LYS A 12 -3.113 18.136 9.779 1.00 71.42 H new ATOM 0 HB2 LYS A 12 -4.788 17.230 8.052 1.00 72.54 H new ATOM 0 HB3 LYS A 12 -3.222 16.448 8.138 1.00 72.54 H new ATOM 0 HG2 LYS A 12 -4.128 14.567 9.347 1.00 2.24 H new ATOM 0 HG3 LYS A 12 -5.656 15.384 9.605 1.00 2.24 H new ATOM 0 HD2 LYS A 12 -4.687 14.953 6.781 1.00 31.22 H new ATOM 0 HD3 LYS A 12 -5.380 13.603 7.658 1.00 31.22 H new ATOM 0 HE2 LYS A 12 -6.870 16.215 7.681 1.00 1.20 H new ATOM 0 HE3 LYS A 12 -6.890 15.271 6.205 1.00 1.20 H new ATOM 0 HZ1 LYS A 12 -8.752 14.713 7.627 1.00 51.42 H new ATOM 0 HZ2 LYS A 12 -7.725 13.371 7.464 1.00 51.42 H new ATOM 0 HZ3 LYS A 12 -7.706 14.286 8.894 1.00 51.42 H new ATOM 170 N PRO A 13 -4.946 19.068 11.323 1.00 40.30 N ATOM 171 CA PRO A 13 -6.067 19.809 11.908 1.00 13.24 C ATOM 172 C PRO A 13 -6.833 20.619 10.868 1.00 52.20 C ATOM 173 O PRO A 13 -6.264 21.064 9.870 1.00 2.35 O ATOM 174 CB PRO A 13 -5.390 20.739 12.918 1.00 44.45 C ATOM 175 CG PRO A 13 -4.003 20.914 12.400 1.00 15.03 C ATOM 176 CD PRO A 13 -3.642 19.614 11.737 1.00 73.13 C ATOM 0 HA PRO A 13 -6.808 19.143 12.351 1.00 13.24 H new ATOM 0 HB2 PRO A 13 -5.910 21.694 12.987 1.00 44.45 H new ATOM 0 HB3 PRO A 13 -5.388 20.304 13.917 1.00 44.45 H new ATOM 0 HG2 PRO A 13 -3.952 21.741 11.691 1.00 15.03 H new ATOM 0 HG3 PRO A 13 -3.310 21.145 13.209 1.00 15.03 H new ATOM 0 HD2 PRO A 13 -2.982 19.768 10.884 1.00 73.13 H new ATOM 0 HD3 PRO A 13 -3.125 18.943 12.423 1.00 73.13 H new ATOM 184 N LEU A 14 -8.126 20.808 11.106 1.00 33.45 N ATOM 185 CA LEU A 14 -8.971 21.565 10.190 1.00 41.43 C ATOM 186 C LEU A 14 -8.862 23.063 10.460 1.00 64.40 C ATOM 187 O LEU A 14 -8.351 23.481 11.498 1.00 22.32 O ATOM 188 CB LEU A 14 -10.428 21.117 10.319 1.00 42.43 C ATOM 189 CG LEU A 14 -11.029 21.185 11.723 1.00 0.10 C ATOM 190 CD1 LEU A 14 -11.642 22.554 11.976 1.00 73.33 C ATOM 191 CD2 LEU A 14 -12.068 20.090 11.912 1.00 74.24 C ATOM 0 H LEU A 14 -8.612 20.447 11.927 1.00 33.45 H new ATOM 0 HA LEU A 14 -8.627 21.371 9.174 1.00 41.43 H new ATOM 0 HB2 LEU A 14 -11.036 21.731 9.655 1.00 42.43 H new ATOM 0 HB3 LEU A 14 -10.504 20.090 9.962 1.00 42.43 H new ATOM 0 HG LEU A 14 -10.230 21.028 12.447 1.00 0.10 H new ATOM 0 HD11 LEU A 14 -12.065 22.583 12.980 1.00 73.33 H new ATOM 0 HD12 LEU A 14 -10.872 23.320 11.884 1.00 73.33 H new ATOM 0 HD13 LEU A 14 -12.429 22.741 11.245 1.00 73.33 H new ATOM 0 HD21 LEU A 14 -12.485 20.154 12.917 1.00 74.24 H new ATOM 0 HD22 LEU A 14 -12.866 20.215 11.180 1.00 74.24 H new ATOM 0 HD23 LEU A 14 -11.599 19.116 11.775 1.00 74.24 H new ATOM 203 N GLY A 15 -9.347 23.866 9.518 1.00 13.03 N ATOM 204 CA GLY A 15 -9.296 25.308 9.675 1.00 75.12 C ATOM 205 C GLY A 15 -7.918 25.873 9.396 1.00 41.14 C ATOM 206 O GLY A 15 -7.681 27.066 9.578 1.00 44.31 O ATOM 0 H GLY A 15 -9.774 23.544 8.649 1.00 13.03 H new ATOM 0 HA2 GLY A 15 -10.018 25.769 9.001 1.00 75.12 H new ATOM 0 HA3 GLY A 15 -9.594 25.571 10.690 1.00 75.12 H new ATOM 210 N ASN A 16 -7.006 25.013 8.953 1.00 10.32 N ATOM 211 CA ASN A 16 -5.643 25.434 8.651 1.00 63.54 C ATOM 212 C ASN A 16 -4.865 24.310 7.972 1.00 21.34 C ATOM 213 O ASN A 16 -5.274 23.150 8.006 1.00 53.24 O ATOM 214 CB ASN A 16 -4.924 25.866 9.930 1.00 12.03 C ATOM 215 CG ASN A 16 -3.419 25.921 9.758 1.00 45.14 C ATOM 216 OD1 ASN A 16 -2.741 24.894 9.790 1.00 22.23 O ATOM 217 ND2 ASN A 16 -2.888 27.124 9.573 1.00 40.33 N ATOM 0 H ASN A 16 -7.186 24.021 8.795 1.00 10.32 H new ATOM 0 HA ASN A 16 -5.694 26.282 7.968 1.00 63.54 H new ATOM 0 HB2 ASN A 16 -5.288 26.847 10.234 1.00 12.03 H new ATOM 0 HB3 ASN A 16 -5.170 25.172 10.734 1.00 12.03 H new ATOM 0 HD21 ASN A 16 -1.880 27.223 9.450 1.00 40.33 H new ATOM 0 HD22 ASN A 16 -3.488 27.949 9.553 1.00 40.33 H new ATOM 224 N ASN A 17 -3.740 24.663 7.358 1.00 34.31 N ATOM 225 CA ASN A 17 -2.905 23.684 6.672 1.00 43.11 C ATOM 226 C ASN A 17 -2.533 22.536 7.606 1.00 40.24 C ATOM 227 O ASN A 17 -2.897 22.535 8.781 1.00 41.23 O ATOM 228 CB ASN A 17 -1.637 24.352 6.136 1.00 25.22 C ATOM 229 CG ASN A 17 -0.968 23.534 5.048 1.00 54.23 C ATOM 230 OD1 ASN A 17 -1.619 23.088 4.103 1.00 55.22 O ATOM 231 ND2 ASN A 17 0.338 23.334 5.176 1.00 20.31 N ATOM 0 H ASN A 17 -3.386 25.619 7.322 1.00 34.31 H new ATOM 0 HA ASN A 17 -3.475 23.278 5.836 1.00 43.11 H new ATOM 0 HB2 ASN A 17 -1.887 25.338 5.744 1.00 25.22 H new ATOM 0 HB3 ASN A 17 -0.935 24.504 6.956 1.00 25.22 H new ATOM 0 HD21 ASN A 17 0.842 22.792 4.474 1.00 20.31 H new ATOM 0 HD22 ASN A 17 0.837 23.723 5.976 1.00 20.31 H new ATOM 238 N GLY A 18 -1.804 21.560 7.073 1.00 35.51 N ATOM 239 CA GLY A 18 -1.395 20.419 7.872 1.00 1.53 C ATOM 240 C GLY A 18 -1.808 19.099 7.253 1.00 63.01 C ATOM 241 O GLY A 18 -2.878 18.570 7.556 1.00 5.55 O ATOM 0 H GLY A 18 -1.490 21.539 6.103 1.00 35.51 H new ATOM 0 HA2 GLY A 18 -0.312 20.436 7.996 1.00 1.53 H new ATOM 0 HA3 GLY A 18 -1.831 20.502 8.868 1.00 1.53 H new ATOM 245 N TYR A 19 -0.959 18.565 6.381 1.00 11.44 N ATOM 246 CA TYR A 19 -1.243 17.300 5.714 1.00 13.44 C ATOM 247 C TYR A 19 -1.000 16.123 6.653 1.00 33.33 C ATOM 248 O TYR A 19 -0.856 16.298 7.864 1.00 63.10 O ATOM 249 CB TYR A 19 -0.378 17.155 4.461 1.00 32.13 C ATOM 250 CG TYR A 19 -1.029 16.339 3.367 1.00 33.14 C ATOM 251 CD1 TYR A 19 -2.237 16.733 2.804 1.00 3.04 C ATOM 252 CD2 TYR A 19 -0.436 15.174 2.896 1.00 11.02 C ATOM 253 CE1 TYR A 19 -2.835 15.990 1.805 1.00 13.15 C ATOM 254 CE2 TYR A 19 -1.027 14.426 1.896 1.00 22.45 C ATOM 255 CZ TYR A 19 -2.227 14.837 1.355 1.00 45.43 C ATOM 256 OH TYR A 19 -2.819 14.095 0.359 1.00 41.32 O ATOM 0 H TYR A 19 -0.069 18.989 6.120 1.00 11.44 H new ATOM 0 HA TYR A 19 -2.294 17.299 5.424 1.00 13.44 H new ATOM 0 HB2 TYR A 19 -0.145 18.147 4.073 1.00 32.13 H new ATOM 0 HB3 TYR A 19 0.569 16.690 4.735 1.00 32.13 H new ATOM 0 HD1 TYR A 19 -2.716 17.635 3.154 1.00 3.04 H new ATOM 0 HD2 TYR A 19 0.503 14.848 3.319 1.00 11.02 H new ATOM 0 HE1 TYR A 19 -3.774 16.310 1.378 1.00 13.15 H new ATOM 0 HE2 TYR A 19 -0.552 13.524 1.540 1.00 22.45 H new ATOM 0 HH TYR A 19 -2.262 13.315 0.157 1.00 41.32 H new ATOM 266 N LEU A 20 -0.956 14.922 6.086 1.00 2.24 N ATOM 267 CA LEU A 20 -0.729 13.713 6.871 1.00 14.40 C ATOM 268 C LEU A 20 0.406 13.917 7.869 1.00 63.42 C ATOM 269 O LEU A 20 1.258 14.787 7.687 1.00 1.14 O ATOM 270 CB LEU A 20 -0.409 12.536 5.949 1.00 61.30 C ATOM 271 CG LEU A 20 -1.606 11.868 5.272 1.00 53.23 C ATOM 272 CD1 LEU A 20 -1.957 12.586 3.978 1.00 44.42 C ATOM 273 CD2 LEU A 20 -1.318 10.398 5.006 1.00 24.24 C ATOM 0 H LEU A 20 -1.074 14.759 5.086 1.00 2.24 H new ATOM 0 HA LEU A 20 -1.641 13.493 7.427 1.00 14.40 H new ATOM 0 HB2 LEU A 20 0.274 12.883 5.174 1.00 61.30 H new ATOM 0 HB3 LEU A 20 0.123 11.781 6.528 1.00 61.30 H new ATOM 0 HG LEU A 20 -2.461 11.934 5.944 1.00 53.23 H new ATOM 0 HD11 LEU A 20 -2.811 12.096 3.510 1.00 44.42 H new ATOM 0 HD12 LEU A 20 -2.208 13.624 4.195 1.00 44.42 H new ATOM 0 HD13 LEU A 20 -1.104 12.553 3.300 1.00 44.42 H new ATOM 0 HD21 LEU A 20 -2.181 9.940 4.524 1.00 24.24 H new ATOM 0 HD22 LEU A 20 -0.449 10.310 4.354 1.00 24.24 H new ATOM 0 HD23 LEU A 20 -1.117 9.890 5.949 1.00 24.24 H new ATOM 285 N CYS A 21 0.414 13.106 8.922 1.00 14.40 N ATOM 286 CA CYS A 21 1.445 13.195 9.948 1.00 2.14 C ATOM 287 C CYS A 21 2.648 12.329 9.586 1.00 4.15 C ATOM 288 O CYS A 21 2.765 11.855 8.455 1.00 11.15 O ATOM 289 CB CYS A 21 0.883 12.765 11.305 1.00 72.13 C ATOM 290 SG CYS A 21 0.963 14.057 12.586 1.00 15.03 S ATOM 0 H CYS A 21 -0.283 12.379 9.087 1.00 14.40 H new ATOM 0 HA CYS A 21 1.772 14.233 10.010 1.00 2.14 H new ATOM 0 HB2 CYS A 21 -0.156 12.460 11.176 1.00 72.13 H new ATOM 0 HB3 CYS A 21 1.431 11.889 11.652 1.00 72.13 H new HETATM 295 N DBB A 22 3.534 12.129 10.549 1.00 54.14 N HETATM 296 CA DBB A 22 4.730 11.331 10.338 1.00 53.13 C HETATM 297 C DBB A 22 5.671 12.018 9.366 1.00 5.13 C HETATM 298 O DBB A 22 6.332 11.362 8.560 1.00 13.33 O HETATM 299 CB DBB A 22 5.462 11.073 11.671 1.00 13.13 C HETATM 300 CG DBB A 22 4.461 10.504 12.677 1.00 1.22 C HETATM 0 HG3 DBB A 22 3.653 11.219 12.831 1.00 1.22 H new HETATM 0 HG2 DBB A 22 4.050 9.570 12.293 1.00 1.22 H new HETATM 0 HG1 DBB A 22 4.965 10.316 13.625 1.00 1.22 H new HETATM 0 HB2 DBB A 22 5.894 11.999 12.050 1.00 13.13 H new HETATM 0 HA DBB A 22 4.419 10.375 9.916 1.00 53.13 H new ATOM 307 N VAL A 23 5.719 13.345 9.430 1.00 1.01 N ATOM 308 CA VAL A 23 6.570 14.123 8.538 1.00 54.34 C ATOM 309 C VAL A 23 7.438 15.102 9.321 1.00 73.05 C ATOM 310 O VAL A 23 7.018 15.629 10.352 1.00 62.20 O ATOM 311 CB VAL A 23 5.734 14.906 7.507 1.00 22.02 C ATOM 312 CG1 VAL A 23 6.618 15.417 6.380 1.00 65.11 C ATOM 313 CG2 VAL A 23 4.611 14.037 6.962 1.00 14.14 C ATOM 0 H VAL A 23 5.178 13.903 10.090 1.00 1.01 H new ATOM 0 HA VAL A 23 7.210 13.414 8.013 1.00 54.34 H new ATOM 0 HB VAL A 23 5.288 15.767 8.005 1.00 22.02 H new ATOM 0 HG11 VAL A 23 6.010 15.967 5.662 1.00 65.11 H new ATOM 0 HG12 VAL A 23 7.383 16.077 6.789 1.00 65.11 H new ATOM 0 HG13 VAL A 23 7.095 14.574 5.881 1.00 65.11 H new ATOM 0 HG21 VAL A 23 4.031 14.606 6.235 1.00 14.14 H new ATOM 0 HG22 VAL A 23 5.034 13.156 6.479 1.00 14.14 H new ATOM 0 HG23 VAL A 23 3.962 13.725 7.781 1.00 14.14 H new HETATM 323 N DBB A 24 8.641 15.339 8.826 1.00 61.11 N HETATM 324 CA DBB A 24 9.574 16.245 9.476 1.00 74.52 C HETATM 325 C DBB A 24 10.209 15.586 10.687 1.00 53.45 C HETATM 326 O DBB A 24 9.891 14.445 11.022 1.00 41.15 O HETATM 327 CB DBB A 24 10.677 16.696 8.496 1.00 74.25 C HETATM 328 CG DBB A 24 10.116 16.655 7.074 1.00 35.23 C HETATM 0 HG3 DBB A 24 9.802 15.639 6.836 1.00 35.23 H new HETATM 0 HG2 DBB A 24 9.260 17.325 7.001 1.00 35.23 H new HETATM 0 HG1 DBB A 24 10.886 16.972 6.370 1.00 35.23 H new HETATM 0 HB2 DBB A 24 11.546 16.043 8.578 1.00 74.25 H new HETATM 0 HA DBB A 24 9.012 17.120 9.801 1.00 74.52 H new ATOM 335 N LYS A 25 11.123 16.301 11.333 1.00 23.15 N ATOM 336 CA LYS A 25 11.821 15.775 12.501 1.00 60.34 C ATOM 337 C LYS A 25 11.003 14.678 13.175 1.00 63.44 C ATOM 338 O LYS A 25 11.557 13.708 13.692 1.00 71.13 O ATOM 339 CB LYS A 25 12.107 16.899 13.499 1.00 30.31 C ATOM 340 CG LYS A 25 13.587 17.182 13.689 1.00 22.50 C ATOM 341 CD LYS A 25 14.325 15.962 14.216 1.00 12.23 C ATOM 342 CE LYS A 25 13.899 15.624 15.637 1.00 52.22 C ATOM 343 NZ LYS A 25 14.516 14.356 16.114 1.00 22.11 N ATOM 0 H LYS A 25 11.398 17.247 11.068 1.00 23.15 H new ATOM 0 HA LYS A 25 12.765 15.346 12.166 1.00 60.34 H new ATOM 0 HB2 LYS A 25 11.612 17.809 13.160 1.00 30.31 H new ATOM 0 HB3 LYS A 25 11.669 16.638 14.462 1.00 30.31 H new ATOM 0 HG2 LYS A 25 14.024 17.491 12.739 1.00 22.50 H new ATOM 0 HG3 LYS A 25 13.713 18.013 14.383 1.00 22.50 H new ATOM 0 HD2 LYS A 25 14.132 15.109 13.565 1.00 12.23 H new ATOM 0 HD3 LYS A 25 15.399 16.146 14.191 1.00 12.23 H new ATOM 0 HE2 LYS A 25 14.181 16.439 16.304 1.00 52.22 H new ATOM 0 HE3 LYS A 25 12.813 15.538 15.680 1.00 52.22 H new ATOM 0 HZ1 LYS A 25 14.201 14.161 17.086 1.00 22.11 H new ATOM 0 HZ2 LYS A 25 14.227 13.574 15.493 1.00 22.11 H new ATOM 0 HZ3 LYS A 25 15.552 14.446 16.097 1.00 22.11 H new ATOM 357 N GLU A 26 9.684 14.838 13.163 1.00 34.42 N ATOM 358 CA GLU A 26 8.791 13.859 13.773 1.00 11.23 C ATOM 359 C GLU A 26 9.122 12.448 13.296 1.00 43.21 C ATOM 360 O GLU A 26 9.256 11.524 14.099 1.00 40.22 O ATOM 361 CB GLU A 26 7.334 14.191 13.445 1.00 13.23 C ATOM 362 CG GLU A 26 7.051 15.682 13.371 1.00 10.31 C ATOM 363 CD GLU A 26 5.568 15.997 13.396 1.00 32.13 C ATOM 364 OE1 GLU A 26 4.870 15.495 14.301 1.00 35.25 O ATOM 365 OE2 GLU A 26 5.106 16.746 12.510 1.00 32.11 O ATOM 0 H GLU A 26 9.210 15.635 12.738 1.00 34.42 H new ATOM 0 HA GLU A 26 8.932 13.901 14.853 1.00 11.23 H new ATOM 0 HB2 GLU A 26 7.071 13.732 12.492 1.00 13.23 H new ATOM 0 HB3 GLU A 26 6.689 13.745 14.202 1.00 13.23 H new ATOM 0 HG2 GLU A 26 7.539 16.182 14.207 1.00 10.31 H new ATOM 0 HG3 GLU A 26 7.489 16.086 12.458 1.00 10.31 H new ATOM 372 N CYS A 27 9.253 12.290 11.983 1.00 20.41 N ATOM 373 CA CYS A 27 9.568 10.993 11.397 1.00 74.54 C ATOM 374 C CYS A 27 10.828 11.074 10.540 1.00 53.12 C ATOM 375 O CYS A 27 11.414 10.053 10.181 1.00 11.24 O ATOM 376 CB CYS A 27 8.394 10.494 10.551 1.00 21.40 C ATOM 377 SG CYS A 27 6.929 10.015 11.522 1.00 53.13 S ATOM 0 H CYS A 27 9.146 13.044 11.305 1.00 20.41 H new ATOM 0 HA CYS A 27 9.748 10.289 12.210 1.00 74.54 H new ATOM 0 HB2 CYS A 27 8.110 11.275 9.846 1.00 21.40 H new ATOM 0 HB3 CYS A 27 8.722 9.638 9.962 1.00 21.40 H new ATOM 382 N MET A 28 11.238 12.296 10.216 1.00 60.03 N ATOM 383 CA MET A 28 12.429 12.511 9.402 1.00 22.04 C ATOM 384 C MET A 28 13.375 13.501 10.075 1.00 50.23 C ATOM 385 O MET A 28 13.071 14.685 10.222 1.00 55.02 O ATOM 386 CB MET A 28 12.040 13.022 8.014 1.00 14.11 C ATOM 387 CG MET A 28 12.745 12.297 6.879 1.00 35.35 C ATOM 388 SD MET A 28 12.664 13.200 5.321 1.00 3.43 S ATOM 389 CE MET A 28 11.137 12.562 4.638 1.00 71.12 C ATOM 0 H MET A 28 10.764 13.152 10.504 1.00 60.03 H new ATOM 0 HA MET A 28 12.944 11.556 9.297 1.00 22.04 H new ATOM 0 HB2 MET A 28 10.962 12.918 7.887 1.00 14.11 H new ATOM 0 HB3 MET A 28 12.267 14.086 7.951 1.00 14.11 H new ATOM 0 HG2 MET A 28 13.789 12.138 7.148 1.00 35.35 H new ATOM 0 HG3 MET A 28 12.296 11.313 6.748 1.00 35.35 H new ATOM 0 HE1 MET A 28 10.949 13.027 3.670 1.00 71.12 H new ATOM 0 HE2 MET A 28 11.218 11.482 4.512 1.00 71.12 H new ATOM 0 HE3 MET A 28 10.313 12.787 5.315 1.00 71.12 H new ATOM 399 N PRO A 29 14.550 13.008 10.493 1.00 30.12 N ATOM 400 CA PRO A 29 15.564 13.833 11.157 1.00 52.25 C ATOM 401 C PRO A 29 16.211 14.833 10.204 1.00 22.13 C ATOM 402 O PRO A 29 16.887 15.767 10.635 1.00 1.03 O ATOM 403 CB PRO A 29 16.594 12.809 11.639 1.00 45.51 C ATOM 404 CG PRO A 29 16.437 11.650 10.716 1.00 4.34 C ATOM 405 CD PRO A 29 14.979 11.607 10.351 1.00 65.33 C ATOM 0 HA PRO A 29 15.138 14.438 11.958 1.00 52.25 H new ATOM 0 HB2 PRO A 29 17.605 13.214 11.597 1.00 45.51 H new ATOM 0 HB3 PRO A 29 16.410 12.519 12.673 1.00 45.51 H new ATOM 0 HG2 PRO A 29 17.058 11.771 9.829 1.00 4.34 H new ATOM 0 HG3 PRO A 29 16.746 10.723 11.198 1.00 4.34 H new ATOM 0 HD2 PRO A 29 14.830 11.242 9.335 1.00 65.33 H new ATOM 0 HD3 PRO A 29 14.419 10.946 11.012 1.00 65.33 H new ATOM 413 N SER A 30 16.000 14.630 8.908 1.00 52.53 N ATOM 414 CA SER A 30 16.566 15.513 7.894 1.00 31.30 C ATOM 415 C SER A 30 15.754 16.799 7.778 1.00 13.15 C ATOM 416 O SER A 30 15.722 17.434 6.724 1.00 13.52 O ATOM 417 CB SER A 30 16.614 14.803 6.539 1.00 2.25 C ATOM 418 OG SER A 30 17.689 15.283 5.751 1.00 62.25 O ATOM 0 H SER A 30 15.442 13.862 8.535 1.00 52.53 H new ATOM 0 HA SER A 30 17.580 15.771 8.198 1.00 31.30 H new ATOM 0 HB2 SER A 30 16.721 13.729 6.691 1.00 2.25 H new ATOM 0 HB3 SER A 30 15.674 14.958 6.010 1.00 2.25 H new ATOM 0 HG SER A 30 17.700 14.813 4.891 1.00 62.25 H new ATOM 424 N CYS A 31 15.098 17.177 8.870 1.00 12.35 N ATOM 425 CA CYS A 31 14.284 18.387 8.894 1.00 24.11 C ATOM 426 C CYS A 31 15.097 19.579 9.392 1.00 34.12 C ATOM 427 O CYS A 31 16.265 19.440 9.752 1.00 13.11 O ATOM 428 CB CYS A 31 13.057 18.184 9.785 1.00 62.01 C ATOM 429 SG CYS A 31 11.468 18.335 8.907 1.00 1.42 S ATOM 0 H CYS A 31 15.114 16.663 9.751 1.00 12.35 H new ATOM 0 HA CYS A 31 13.955 18.594 7.876 1.00 24.11 H new ATOM 0 HB2 CYS A 31 13.114 17.197 10.244 1.00 62.01 H new ATOM 0 HB3 CYS A 31 13.084 18.914 10.594 1.00 62.01 H new ATOM 434 N ASN A 32 14.468 20.750 9.410 1.00 44.02 N ATOM 435 CA ASN A 32 15.132 21.967 9.863 1.00 23.23 C ATOM 436 C ASN A 32 14.150 22.886 10.583 1.00 4.31 C ATOM 437 O ASN A 32 14.472 24.033 10.893 1.00 25.25 O ATOM 438 CB ASN A 32 15.761 22.702 8.678 1.00 62.42 C ATOM 439 CG ASN A 32 14.725 23.375 7.799 1.00 34.20 C ATOM 440 OD1 ASN A 32 14.641 24.602 7.747 1.00 63.10 O ATOM 441 ND2 ASN A 32 13.928 22.572 7.103 1.00 30.01 N ATOM 0 H ASN A 32 13.500 20.882 9.116 1.00 44.02 H new ATOM 0 HA ASN A 32 15.918 21.683 10.563 1.00 23.23 H new ATOM 0 HB2 ASN A 32 16.461 23.451 9.049 1.00 62.42 H new ATOM 0 HB3 ASN A 32 16.337 21.996 8.080 1.00 62.42 H new ATOM 0 HD21 ASN A 32 13.211 22.967 6.495 1.00 30.01 H new ATOM 0 HD22 ASN A 32 14.033 21.560 7.177 1.00 30.01 H new TER 448 ASN A 32