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 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 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 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+ -156:sc= -0.184 (180deg=-1.09!) USER MOD Single : A 16 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.1!) USER MOD Single : A 17 ASN : amide:sc= -1.16 K(o=-1.2,f=-1.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0.71 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -162:sc= -0.0631 (180deg=-0.489) USER MOD Single : A 30 SER OG : rot -55:sc= 0.00212 USER MOD Single : A 32 ASN : amide:sc= -0.0919 X(o=-0.092,f=-0.51) USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 0.772 13.364 22.563 1.00 54.20 C HETATM 2 C3 2KT A 1 -0.110 12.448 22.777 1.00 62.32 C HETATM 3 C2 2KT A 1 -1.267 12.721 22.323 1.00 20.05 C HETATM 4 O3 2KT A 1 -1.994 13.550 22.876 1.00 74.01 O HETATM 5 C1 2KT A 1 -1.719 12.103 21.224 1.00 42.20 C HETATM 6 O1 2KT A 1 -0.998 11.251 20.704 1.00 73.12 O HETATM 0 H43 2KT A 1 0.879 13.522 21.490 1.00 54.20 H new HETATM 0 H42 2KT A 1 0.454 14.293 23.037 1.00 54.20 H new HETATM 0 H41 2KT A 1 1.729 13.052 22.981 1.00 54.20 H new HETATM 0 H32 2KT A 1 0.234 11.516 22.327 1.00 62.32 H new HETATM 0 H31 2KT A 1 -0.185 12.275 23.851 1.00 62.32 H new ATOM 12 N ILE A 2 -2.913 12.433 20.744 1.00 72.51 N ATOM 13 CA ILE A 2 -3.458 11.797 19.550 1.00 2.43 C ATOM 14 C ILE A 2 -2.780 12.324 18.290 1.00 71.22 C ATOM 15 O ILE A 2 -2.807 13.524 18.016 1.00 40.43 O ATOM 16 CB ILE A 2 -4.977 12.024 19.436 1.00 61.35 C ATOM 17 CG1 ILE A 2 -5.321 13.484 19.734 1.00 0.41 C ATOM 18 CG2 ILE A 2 -5.724 11.094 20.380 1.00 3.13 C ATOM 19 CD1 ILE A 2 -5.651 13.742 21.188 1.00 42.53 C ATOM 0 HA ILE A 2 -3.265 10.728 19.644 1.00 2.43 H new ATOM 0 HB ILE A 2 -5.287 11.799 18.416 1.00 61.35 H new ATOM 0 HG12 ILE A 2 -4.480 14.114 19.443 1.00 0.41 H new ATOM 0 HG13 ILE A 2 -6.170 13.782 19.119 1.00 0.41 H new ATOM 0 HG21 ILE A 2 -6.796 11.267 20.288 1.00 3.13 H new ATOM 0 HG22 ILE A 2 -5.500 10.059 20.124 1.00 3.13 H new ATOM 0 HG23 ILE A 2 -5.412 11.290 21.406 1.00 3.13 H new ATOM 0 HD11 ILE A 2 -5.885 14.798 21.326 1.00 42.53 H new ATOM 0 HD12 ILE A 2 -6.511 13.139 21.478 1.00 42.53 H new ATOM 0 HD13 ILE A 2 -4.795 13.476 21.808 1.00 42.53 H new HETATM 31 N DBB A 3 -2.179 11.423 17.531 1.00 21.30 N HETATM 32 CA DBB A 3 -1.489 11.788 16.305 1.00 11.13 C HETATM 33 C DBB A 3 -0.258 10.925 16.102 1.00 42.01 C HETATM 34 O DBB A 3 0.027 10.488 14.986 1.00 51.20 O HETATM 35 CB DBB A 3 -2.424 11.650 15.085 1.00 23.22 C HETATM 36 CG DBB A 3 -3.715 12.418 15.367 1.00 5.34 C HETATM 0 HG3 DBB A 3 -4.198 12.004 16.252 1.00 5.34 H new HETATM 0 HG2 DBB A 3 -3.483 13.469 15.538 1.00 5.34 H new HETATM 0 HG1 DBB A 3 -4.385 12.329 14.512 1.00 5.34 H new HETATM 0 HB2 DBB A 3 -2.643 10.600 14.894 1.00 23.22 H new HETATM 0 HA DBB A 3 -1.181 12.829 16.398 1.00 11.13 H new HETATM 0 H DBB A 3 -1.814 10.673 18.118 1.00 21.30 H new ATOM 43 N LEU A 4 0.485 10.695 17.179 1.00 35.32 N ATOM 44 CA LEU A 4 1.704 9.897 17.112 1.00 42.33 C ATOM 45 C LEU A 4 1.601 8.836 16.021 1.00 45.33 C ATOM 46 O LEU A 4 0.613 8.098 15.968 1.00 15.05 O ATOM 47 CB LEU A 4 1.977 9.232 18.462 1.00 45.12 C ATOM 48 CG LEU A 4 2.751 10.072 19.479 1.00 33.45 C ATOM 49 CD1 LEU A 4 2.057 10.043 20.832 1.00 15.33 C ATOM 50 CD2 LEU A 4 4.184 9.574 19.603 1.00 75.04 C ATOM 0 H LEU A 4 0.264 11.050 18.109 1.00 35.32 H new ATOM 0 HA LEU A 4 2.532 10.563 16.868 1.00 42.33 H new ATOM 0 HB2 LEU A 4 1.022 8.950 18.905 1.00 45.12 H new ATOM 0 HB3 LEU A 4 2.531 8.310 18.285 1.00 45.12 H new ATOM 0 HG LEU A 4 2.775 11.103 19.127 1.00 33.45 H new ATOM 0 HD11 LEU A 4 2.621 10.646 21.543 1.00 15.33 H new ATOM 0 HD12 LEU A 4 1.050 10.447 20.733 1.00 15.33 H new ATOM 0 HD13 LEU A 4 2.002 9.015 21.191 1.00 15.33 H new ATOM 0 HD21 LEU A 4 4.719 10.184 20.331 1.00 75.04 H new ATOM 0 HD22 LEU A 4 4.181 8.535 19.932 1.00 75.04 H new ATOM 0 HD23 LEU A 4 4.679 9.646 18.635 1.00 75.04 H new HETATM 62 N DHA A 5 2.621 8.771 15.167 1.00 74.11 N HETATM 63 CA DHA A 5 2.637 7.853 14.149 1.00 34.32 C HETATM 64 CB DHA A 5 2.540 6.547 14.424 1.00 32.43 C HETATM 65 C DHA A 5 2.791 8.282 12.813 1.00 51.23 C HETATM 66 O DHA A 5 3.817 8.861 12.442 1.00 44.42 O HETATM 0 HB2 DHA A 5 2.553 5.817 13.614 1.00 32.43 H new HETATM 0 HB1 DHA A 5 2.448 6.213 15.458 1.00 32.43 H new HETATM 70 N DBU A 6 1.734 8.102 12.029 1.00 21.32 N HETATM 71 CA DBU A 6 1.771 8.540 10.739 1.00 14.52 C HETATM 72 CB DBU A 6 2.532 7.914 9.828 1.00 0.22 C HETATM 73 CG DBU A 6 3.341 6.723 10.250 1.00 21.23 C HETATM 74 C DBU A 6 0.945 9.750 10.339 1.00 13.35 C HETATM 75 O DBU A 6 1.101 10.299 9.248 1.00 4.44 O HETATM 0 HG3 DBU A 6 4.040 7.017 11.033 1.00 21.23 H new HETATM 0 HG2 DBU A 6 2.676 5.947 10.629 1.00 21.23 H new HETATM 0 HG1 DBU A 6 3.896 6.339 9.394 1.00 21.23 H new HETATM 0 HB DBU A 6 2.562 8.266 8.797 1.00 0.22 H new ATOM 81 N CYS A 7 0.035 10.145 11.223 1.00 14.43 N ATOM 82 CA CYS A 7 -0.853 11.271 10.957 1.00 4.20 C ATOM 83 C CYS A 7 -0.093 12.593 11.036 1.00 73.53 C ATOM 84 O CYS A 7 -0.265 13.470 10.190 1.00 12.35 O ATOM 85 CB CYS A 7 -2.015 11.278 11.952 1.00 2.20 C ATOM 86 SG CYS A 7 -1.659 12.163 13.504 1.00 14.31 S ATOM 0 H CYS A 7 -0.107 9.702 12.131 1.00 14.43 H new ATOM 0 HA CYS A 7 -1.249 11.159 9.948 1.00 4.20 H new ATOM 0 HB2 CYS A 7 -2.883 11.734 11.477 1.00 2.20 H new ATOM 0 HB3 CYS A 7 -2.284 10.248 12.187 1.00 2.20 H new ATOM 91 N ALA A 8 0.747 12.726 12.057 1.00 61.24 N ATOM 92 CA ALA A 8 1.534 13.938 12.245 1.00 64.03 C ATOM 93 C ALA A 8 2.653 14.031 11.213 1.00 4.51 C ATOM 94 O ALA A 8 3.327 15.056 11.106 1.00 4.40 O ATOM 95 CB ALA A 8 2.108 13.982 13.653 1.00 34.45 C ATOM 0 H ALA A 8 0.900 12.009 12.766 1.00 61.24 H new ATOM 0 HA ALA A 8 0.874 14.795 12.106 1.00 64.03 H new ATOM 0 HB1 ALA A 8 2.693 14.893 13.779 1.00 34.45 H new ATOM 0 HB2 ALA A 8 1.294 13.970 14.378 1.00 34.45 H new ATOM 0 HB3 ALA A 8 2.748 13.114 13.812 1.00 34.45 H new ATOM 101 N ILE A 9 2.846 12.956 10.457 1.00 60.00 N ATOM 102 CA ILE A 9 3.883 12.918 9.434 1.00 65.12 C ATOM 103 C ILE A 9 3.319 13.283 8.065 1.00 62.41 C ATOM 104 O ILE A 9 3.913 14.069 7.326 1.00 62.45 O ATOM 105 CB ILE A 9 4.542 11.528 9.351 1.00 3.35 C ATOM 106 CG1 ILE A 9 5.071 11.109 10.724 1.00 25.54 C ATOM 107 CG2 ILE A 9 5.665 11.534 8.324 1.00 14.24 C ATOM 108 CD1 ILE A 9 6.046 9.953 10.669 1.00 70.11 C ATOM 0 H ILE A 9 2.298 12.099 10.534 1.00 60.00 H new ATOM 0 HA ILE A 9 4.636 13.652 9.722 1.00 65.12 H new ATOM 0 HB ILE A 9 3.791 10.804 9.034 1.00 3.35 H new ATOM 0 HG12 ILE A 9 5.559 11.964 11.193 1.00 25.54 H new ATOM 0 HG13 ILE A 9 4.230 10.834 11.360 1.00 25.54 H new ATOM 0 HG21 ILE A 9 6.121 10.545 8.277 1.00 14.24 H new ATOM 0 HG22 ILE A 9 5.262 11.794 7.345 1.00 14.24 H new ATOM 0 HG23 ILE A 9 6.418 12.267 8.613 1.00 14.24 H new ATOM 0 HD11 ILE A 9 6.380 9.710 11.678 1.00 70.11 H new ATOM 0 HD12 ILE A 9 5.556 9.084 10.230 1.00 70.11 H new ATOM 0 HD13 ILE A 9 6.906 10.231 10.060 1.00 70.11 H new ATOM 120 N LEU A 10 2.168 12.708 7.734 1.00 41.13 N ATOM 121 CA LEU A 10 1.521 12.974 6.453 1.00 30.25 C ATOM 122 C LEU A 10 0.476 14.076 6.590 1.00 14.11 C ATOM 123 O LEU A 10 -0.555 14.061 5.915 1.00 13.44 O ATOM 124 CB LEU A 10 0.868 11.699 5.916 1.00 53.42 C ATOM 125 CG LEU A 10 0.782 11.580 4.394 1.00 64.32 C ATOM 126 CD1 LEU A 10 -0.201 10.489 3.998 1.00 13.34 C ATOM 127 CD2 LEU A 10 0.382 12.911 3.776 1.00 41.34 C ATOM 0 H LEU A 10 1.664 12.055 8.334 1.00 41.13 H new ATOM 0 HA LEU A 10 2.284 13.308 5.750 1.00 30.25 H new ATOM 0 HB2 LEU A 10 1.423 10.842 6.297 1.00 53.42 H new ATOM 0 HB3 LEU A 10 -0.141 11.632 6.323 1.00 53.42 H new ATOM 0 HG LEU A 10 1.767 11.308 4.014 1.00 64.32 H new ATOM 0 HD11 LEU A 10 -0.249 10.419 2.911 1.00 13.34 H new ATOM 0 HD12 LEU A 10 0.129 9.535 4.409 1.00 13.34 H new ATOM 0 HD13 LEU A 10 -1.189 10.730 4.390 1.00 13.34 H new ATOM 0 HD21 LEU A 10 0.326 12.807 2.692 1.00 41.34 H new ATOM 0 HD22 LEU A 10 -0.591 13.214 4.162 1.00 41.34 H new ATOM 0 HD23 LEU A 10 1.124 13.668 4.030 1.00 41.34 H new HETATM 139 N DAL A 11 0.746 15.032 7.463 1.00 32.34 N HETATM 140 CA DAL A 11 -0.171 16.137 7.690 1.00 2.03 C HETATM 141 CB DAL A 11 0.235 16.901 8.947 1.00 54.33 C HETATM 142 C DAL A 11 -1.610 15.642 7.829 1.00 1.12 C HETATM 143 O DAL A 11 -1.867 14.439 7.876 1.00 21.02 O HETATM 0 HB3 DAL A 11 0.208 16.230 9.805 1.00 54.33 H new HETATM 0 HB1 DAL A 11 -0.457 17.727 9.110 1.00 54.33 H new HETATM 0 HA DAL A 11 -0.120 16.801 6.827 1.00 2.03 H new HETATM 0 H DAL A 11 1.520 14.871 8.107 1.00 32.34 H new ATOM 148 N LYS A 12 -2.545 16.584 7.899 1.00 62.33 N ATOM 149 CA LYS A 12 -3.958 16.251 8.036 1.00 43.03 C ATOM 150 C LYS A 12 -4.786 17.501 8.314 1.00 35.13 C ATOM 151 O LYS A 12 -4.285 18.510 8.810 1.00 24.25 O ATOM 152 CB LYS A 12 -4.156 15.233 9.161 1.00 14.10 C ATOM 153 CG LYS A 12 -3.363 15.552 10.417 1.00 54.04 C ATOM 154 CD LYS A 12 -3.766 14.653 11.574 1.00 50.33 C ATOM 155 CE LYS A 12 -3.516 15.326 12.915 1.00 75.01 C ATOM 156 NZ LYS A 12 -2.071 15.329 13.273 1.00 11.33 N ATOM 0 H LYS A 12 -2.349 17.584 7.863 1.00 62.33 H new ATOM 0 HA LYS A 12 -4.296 15.814 7.096 1.00 43.03 H new ATOM 0 HB2 LYS A 12 -5.215 15.184 9.413 1.00 14.10 H new ATOM 0 HB3 LYS A 12 -3.868 14.245 8.801 1.00 14.10 H new ATOM 0 HG2 LYS A 12 -2.298 15.433 10.216 1.00 54.04 H new ATOM 0 HG3 LYS A 12 -3.521 16.595 10.693 1.00 54.04 H new ATOM 0 HD2 LYS A 12 -4.822 14.396 11.486 1.00 50.33 H new ATOM 0 HD3 LYS A 12 -3.205 13.720 11.524 1.00 50.33 H new ATOM 0 HE2 LYS A 12 -3.884 16.352 12.881 1.00 75.01 H new ATOM 0 HE3 LYS A 12 -4.081 14.810 13.691 1.00 75.01 H new ATOM 0 HZ1 LYS A 12 -1.969 15.405 14.305 1.00 11.33 H new ATOM 0 HZ2 LYS A 12 -1.630 14.446 12.946 1.00 11.33 H new ATOM 0 HZ3 LYS A 12 -1.602 16.138 12.818 1.00 11.33 H new ATOM 170 N PRO A 13 -6.086 17.435 7.990 1.00 72.31 N ATOM 171 CA PRO A 13 -7.012 18.552 8.199 1.00 71.15 C ATOM 172 C PRO A 13 -7.293 18.804 9.676 1.00 70.20 C ATOM 173 O PRO A 13 -7.290 17.876 10.486 1.00 23.11 O ATOM 174 CB PRO A 13 -8.286 18.096 7.482 1.00 23.43 C ATOM 175 CG PRO A 13 -8.213 16.608 7.491 1.00 21.32 C ATOM 176 CD PRO A 13 -6.752 16.264 7.395 1.00 72.12 C ATOM 0 HA PRO A 13 -6.608 19.492 7.823 1.00 71.15 H new ATOM 0 HB2 PRO A 13 -9.179 18.452 7.996 1.00 23.43 H new ATOM 0 HB3 PRO A 13 -8.328 18.484 6.464 1.00 23.43 H new ATOM 0 HG2 PRO A 13 -8.650 16.201 8.403 1.00 21.32 H new ATOM 0 HG3 PRO A 13 -8.769 16.185 6.654 1.00 21.32 H new ATOM 0 HD2 PRO A 13 -6.518 15.349 7.939 1.00 72.12 H new ATOM 0 HD3 PRO A 13 -6.443 16.108 6.361 1.00 72.12 H new ATOM 184 N LEU A 14 -7.536 20.063 10.021 1.00 54.43 N ATOM 185 CA LEU A 14 -7.820 20.437 11.402 1.00 51.51 C ATOM 186 C LEU A 14 -9.086 19.750 11.903 1.00 30.22 C ATOM 187 O LEU A 14 -9.558 18.783 11.306 1.00 4.11 O ATOM 188 CB LEU A 14 -7.970 21.955 11.519 1.00 2.25 C ATOM 189 CG LEU A 14 -7.485 22.578 12.829 1.00 43.10 C ATOM 190 CD1 LEU A 14 -6.057 23.082 12.684 1.00 53.23 C ATOM 191 CD2 LEU A 14 -8.410 23.708 13.257 1.00 32.43 C ATOM 0 H LEU A 14 -7.542 20.843 9.363 1.00 54.43 H new ATOM 0 HA LEU A 14 -6.983 20.111 12.020 1.00 51.51 H new ATOM 0 HB2 LEU A 14 -7.426 22.418 10.696 1.00 2.25 H new ATOM 0 HB3 LEU A 14 -9.022 22.207 11.387 1.00 2.25 H new ATOM 0 HG LEU A 14 -7.501 21.810 13.602 1.00 43.10 H new ATOM 0 HD11 LEU A 14 -5.729 23.522 13.626 1.00 53.23 H new ATOM 0 HD12 LEU A 14 -5.402 22.250 12.425 1.00 53.23 H new ATOM 0 HD13 LEU A 14 -6.015 23.836 11.898 1.00 53.23 H new ATOM 0 HD21 LEU A 14 -8.049 24.139 14.191 1.00 32.43 H new ATOM 0 HD22 LEU A 14 -8.427 24.477 12.485 1.00 32.43 H new ATOM 0 HD23 LEU A 14 -9.417 23.318 13.403 1.00 32.43 H new ATOM 203 N GLY A 15 -9.633 20.257 13.004 1.00 51.43 N ATOM 204 CA GLY A 15 -10.841 19.681 13.566 1.00 43.15 C ATOM 205 C GLY A 15 -10.726 19.435 15.057 1.00 53.31 C ATOM 206 O GLY A 15 -11.581 18.780 15.652 1.00 43.21 O ATOM 0 H GLY A 15 -9.261 21.056 13.517 1.00 51.43 H new ATOM 0 HA2 GLY A 15 -11.681 20.348 13.375 1.00 43.15 H new ATOM 0 HA3 GLY A 15 -11.060 18.740 13.061 1.00 43.15 H new ATOM 210 N ASN A 16 -9.666 19.961 15.662 1.00 31.21 N ATOM 211 CA ASN A 16 -9.442 19.793 17.093 1.00 24.13 C ATOM 212 C ASN A 16 -8.529 20.890 17.633 1.00 23.42 C ATOM 213 O ASN A 16 -7.945 20.752 18.707 1.00 12.44 O ATOM 214 CB ASN A 16 -8.830 18.419 17.377 1.00 12.30 C ATOM 215 CG ASN A 16 -8.755 18.115 18.861 1.00 52.22 C ATOM 216 OD1 ASN A 16 -7.799 18.496 19.536 1.00 22.22 O ATOM 217 ND2 ASN A 16 -9.767 17.426 19.375 1.00 22.42 N ATOM 0 H ASN A 16 -8.949 20.507 15.184 1.00 31.21 H new ATOM 0 HA ASN A 16 -10.406 19.865 17.597 1.00 24.13 H new ATOM 0 HB2 ASN A 16 -9.423 17.651 16.881 1.00 12.30 H new ATOM 0 HB3 ASN A 16 -7.829 18.375 16.949 1.00 12.30 H new ATOM 0 HD21 ASN A 16 -9.773 17.192 20.368 1.00 22.42 H new ATOM 0 HD22 ASN A 16 -10.539 17.131 18.777 1.00 22.42 H new ATOM 224 N ASN A 17 -8.411 21.978 16.880 1.00 51.23 N ATOM 225 CA ASN A 17 -7.569 23.099 17.282 1.00 14.13 C ATOM 226 C ASN A 17 -6.207 22.611 17.765 1.00 70.51 C ATOM 227 O ASN A 17 -6.054 22.202 18.915 1.00 11.23 O ATOM 228 CB ASN A 17 -8.254 23.907 18.386 1.00 12.43 C ATOM 229 CG ASN A 17 -7.265 24.472 19.388 1.00 52.24 C ATOM 230 OD1 ASN A 17 -6.258 25.072 19.011 1.00 13.33 O ATOM 231 ND2 ASN A 17 -7.549 24.282 20.671 1.00 63.21 N ATOM 0 H ASN A 17 -8.888 22.108 15.988 1.00 51.23 H new ATOM 0 HA ASN A 17 -7.418 23.738 16.412 1.00 14.13 H new ATOM 0 HB2 ASN A 17 -8.819 24.724 17.937 1.00 12.43 H new ATOM 0 HB3 ASN A 17 -8.971 23.272 18.906 1.00 12.43 H new ATOM 0 HD21 ASN A 17 -6.921 24.639 21.391 1.00 63.21 H new ATOM 0 HD22 ASN A 17 -8.395 23.779 20.937 1.00 63.21 H new ATOM 238 N GLY A 18 -5.219 22.656 16.876 1.00 0.32 N ATOM 239 CA GLY A 18 -3.882 22.216 17.230 1.00 52.10 C ATOM 240 C GLY A 18 -3.338 21.182 16.264 1.00 4.42 C ATOM 241 O GLY A 18 -3.499 19.980 16.475 1.00 54.15 O ATOM 0 H GLY A 18 -5.321 22.989 15.917 1.00 0.32 H new ATOM 0 HA2 GLY A 18 -3.213 23.076 17.251 1.00 52.10 H new ATOM 0 HA3 GLY A 18 -3.895 21.797 18.236 1.00 52.10 H new ATOM 245 N TYR A 19 -2.692 21.650 15.202 1.00 41.22 N ATOM 246 CA TYR A 19 -2.125 20.758 14.198 1.00 73.34 C ATOM 247 C TYR A 19 -1.175 19.751 14.838 1.00 64.11 C ATOM 248 O TYR A 19 -1.185 19.556 16.054 1.00 22.40 O ATOM 249 CB TYR A 19 -1.387 21.563 13.127 1.00 13.42 C ATOM 250 CG TYR A 19 -1.476 20.958 11.745 1.00 61.53 C ATOM 251 CD1 TYR A 19 -1.901 19.647 11.565 1.00 42.01 C ATOM 252 CD2 TYR A 19 -1.136 21.696 10.618 1.00 3.31 C ATOM 253 CE1 TYR A 19 -1.983 19.089 10.304 1.00 45.33 C ATOM 254 CE2 TYR A 19 -1.216 21.147 9.353 1.00 43.21 C ATOM 255 CZ TYR A 19 -1.639 19.843 9.201 1.00 52.40 C ATOM 256 OH TYR A 19 -1.721 19.292 7.943 1.00 64.12 O ATOM 0 H TYR A 19 -2.548 22.642 15.014 1.00 41.22 H new ATOM 0 HA TYR A 19 -2.944 20.211 13.731 1.00 73.34 H new ATOM 0 HB2 TYR A 19 -1.795 22.573 13.099 1.00 13.42 H new ATOM 0 HB3 TYR A 19 -0.338 21.650 13.409 1.00 13.42 H new ATOM 0 HD1 TYR A 19 -2.172 19.054 12.426 1.00 42.01 H new ATOM 0 HD2 TYR A 19 -0.803 22.717 10.733 1.00 3.31 H new ATOM 0 HE1 TYR A 19 -2.314 18.068 10.182 1.00 45.33 H new ATOM 0 HE2 TYR A 19 -0.949 21.736 8.488 1.00 43.21 H new ATOM 0 HH TYR A 19 -1.444 19.955 7.277 1.00 64.12 H new ATOM 266 N LEU A 20 -0.353 19.114 14.011 1.00 40.34 N ATOM 267 CA LEU A 20 0.606 18.127 14.494 1.00 1.10 C ATOM 268 C LEU A 20 1.543 17.684 13.375 1.00 40.53 C ATOM 269 O LEU A 20 2.044 16.560 13.378 1.00 32.51 O ATOM 270 CB LEU A 20 -0.127 16.915 15.070 1.00 21.45 C ATOM 271 CG LEU A 20 0.264 16.507 16.491 1.00 11.15 C ATOM 272 CD1 LEU A 20 -0.466 15.238 16.903 1.00 71.13 C ATOM 273 CD2 LEU A 20 1.770 16.316 16.596 1.00 11.24 C ATOM 0 H LEU A 20 -0.332 19.264 13.002 1.00 40.34 H new ATOM 0 HA LEU A 20 1.203 18.591 15.280 1.00 1.10 H new ATOM 0 HB2 LEU A 20 -1.197 17.122 15.054 1.00 21.45 H new ATOM 0 HB3 LEU A 20 0.043 16.065 14.409 1.00 21.45 H new ATOM 0 HG LEU A 20 -0.029 17.307 17.171 1.00 11.15 H new ATOM 0 HD11 LEU A 20 -0.175 14.964 17.917 1.00 71.13 H new ATOM 0 HD12 LEU A 20 -1.542 15.410 16.868 1.00 71.13 H new ATOM 0 HD13 LEU A 20 -0.205 14.430 16.219 1.00 71.13 H new ATOM 0 HD21 LEU A 20 2.030 16.026 17.614 1.00 11.24 H new ATOM 0 HD22 LEU A 20 2.087 15.536 15.904 1.00 11.24 H new ATOM 0 HD23 LEU A 20 2.274 17.250 16.345 1.00 11.24 H new ATOM 285 N CYS A 21 1.778 18.577 12.419 1.00 54.22 N ATOM 286 CA CYS A 21 2.656 18.281 11.294 1.00 72.54 C ATOM 287 C CYS A 21 4.110 18.585 11.643 1.00 34.22 C ATOM 288 O CYS A 21 4.454 18.751 12.814 1.00 34.44 O ATOM 289 CB CYS A 21 2.235 19.089 10.065 1.00 43.04 C ATOM 290 SG CYS A 21 1.603 18.076 8.689 1.00 61.02 S ATOM 0 H CYS A 21 1.372 19.512 12.402 1.00 54.22 H new ATOM 0 HA CYS A 21 2.570 17.218 11.069 1.00 72.54 H new ATOM 0 HB2 CYS A 21 1.466 19.803 10.359 1.00 43.04 H new ATOM 0 HB3 CYS A 21 3.090 19.667 9.714 1.00 43.04 H new HETATM 295 N DBB A 22 4.952 18.656 10.626 1.00 54.22 N HETATM 296 CA DBB A 22 6.366 18.931 10.817 1.00 13.23 C HETATM 297 C DBB A 22 7.085 17.708 11.355 1.00 15.04 C HETATM 298 O DBB A 22 7.915 17.813 12.258 1.00 44.23 O HETATM 299 CB DBB A 22 7.024 19.377 9.495 1.00 60.33 C HETATM 300 CG DBB A 22 6.139 20.437 8.840 1.00 72.34 C HETATM 0 HG3 DBB A 22 5.154 20.015 8.639 1.00 72.34 H new HETATM 0 HG2 DBB A 22 6.038 21.291 9.510 1.00 72.34 H new HETATM 0 HG1 DBB A 22 6.593 20.762 7.904 1.00 72.34 H new HETATM 0 HB2 DBB A 22 7.148 18.524 8.828 1.00 60.33 H new HETATM 0 HA DBB A 22 6.449 19.740 11.543 1.00 13.23 H new ATOM 307 N VAL A 23 6.750 16.542 10.813 1.00 72.50 N ATOM 308 CA VAL A 23 7.354 15.291 11.256 1.00 20.22 C ATOM 309 C VAL A 23 7.848 14.469 10.071 1.00 5.01 C ATOM 310 O VAL A 23 7.233 14.471 9.004 1.00 62.10 O ATOM 311 CB VAL A 23 6.359 14.446 12.074 1.00 61.44 C ATOM 312 CG1 VAL A 23 7.088 13.346 12.831 1.00 4.51 C ATOM 313 CG2 VAL A 23 5.569 15.328 13.028 1.00 41.31 C ATOM 0 H VAL A 23 6.063 16.437 10.066 1.00 72.50 H new ATOM 0 HA VAL A 23 8.201 15.555 11.889 1.00 20.22 H new ATOM 0 HB VAL A 23 5.657 13.976 11.385 1.00 61.44 H new ATOM 0 HG11 VAL A 23 6.369 12.760 13.403 1.00 4.51 H new ATOM 0 HG12 VAL A 23 7.604 12.697 12.123 1.00 4.51 H new ATOM 0 HG13 VAL A 23 7.815 13.792 13.510 1.00 4.51 H new ATOM 0 HG21 VAL A 23 4.871 14.714 13.598 1.00 41.31 H new ATOM 0 HG22 VAL A 23 6.254 15.829 13.712 1.00 41.31 H new ATOM 0 HG23 VAL A 23 5.015 16.074 12.459 1.00 41.31 H new HETATM 323 N DBB A 24 8.955 13.772 10.266 1.00 45.22 N HETATM 324 CA DBB A 24 9.541 12.952 9.218 1.00 13.14 C HETATM 325 C DBB A 24 10.288 13.811 8.216 1.00 43.23 C HETATM 326 O DBB A 24 10.312 15.037 8.331 1.00 31.21 O HETATM 327 CB DBB A 24 10.500 11.900 9.814 1.00 40.42 C HETATM 328 CG DBB A 24 10.039 11.564 11.232 1.00 3.30 C HETATM 0 HG3 DBB A 24 10.054 12.467 11.843 1.00 3.30 H new HETATM 0 HG2 DBB A 24 9.025 11.164 11.200 1.00 3.30 H new HETATM 0 HG1 DBB A 24 10.708 10.821 11.666 1.00 3.30 H new HETATM 0 HB2 DBB A 24 11.520 12.284 9.829 1.00 40.42 H new HETATM 0 HA DBB A 24 8.727 12.438 8.707 1.00 13.14 H new ATOM 335 N LYS A 25 10.917 13.165 7.240 1.00 50.35 N ATOM 336 CA LYS A 25 11.687 13.874 6.224 1.00 12.22 C ATOM 337 C LYS A 25 11.197 15.311 6.075 1.00 71.04 C ATOM 338 O LYS A 25 11.986 16.222 5.826 1.00 12.02 O ATOM 339 CB LYS A 25 11.588 13.148 4.881 1.00 44.13 C ATOM 340 CG LYS A 25 12.907 12.560 4.409 1.00 20.34 C ATOM 341 CD LYS A 25 12.697 11.271 3.632 1.00 15.02 C ATOM 342 CE LYS A 25 13.646 11.173 2.448 1.00 52.01 C ATOM 343 NZ LYS A 25 13.842 9.763 2.009 1.00 13.53 N ATOM 0 H LYS A 25 10.909 12.151 7.131 1.00 50.35 H new ATOM 0 HA LYS A 25 12.729 13.895 6.542 1.00 12.22 H new ATOM 0 HB2 LYS A 25 10.852 12.348 4.963 1.00 44.13 H new ATOM 0 HB3 LYS A 25 11.220 13.844 4.127 1.00 44.13 H new ATOM 0 HG2 LYS A 25 13.425 13.284 3.781 1.00 20.34 H new ATOM 0 HG3 LYS A 25 13.549 12.367 5.269 1.00 20.34 H new ATOM 0 HD2 LYS A 25 12.849 10.418 4.293 1.00 15.02 H new ATOM 0 HD3 LYS A 25 11.667 11.221 3.279 1.00 15.02 H new ATOM 0 HE2 LYS A 25 13.253 11.760 1.618 1.00 52.01 H new ATOM 0 HE3 LYS A 25 14.609 11.607 2.718 1.00 52.01 H new ATOM 0 HZ1 LYS A 25 14.495 9.739 1.200 1.00 13.53 H new ATOM 0 HZ2 LYS A 25 14.241 9.208 2.793 1.00 13.53 H new ATOM 0 HZ3 LYS A 25 12.927 9.357 1.727 1.00 13.53 H new ATOM 357 N GLU A 26 9.891 15.505 6.229 1.00 52.32 N ATOM 358 CA GLU A 26 9.297 16.832 6.111 1.00 5.10 C ATOM 359 C GLU A 26 10.055 17.845 6.965 1.00 31.43 C ATOM 360 O GLU A 26 10.411 18.926 6.497 1.00 44.12 O ATOM 361 CB GLU A 26 7.826 16.796 6.528 1.00 32.24 C ATOM 362 CG GLU A 26 7.119 15.504 6.154 1.00 54.10 C ATOM 363 CD GLU A 26 5.609 15.625 6.220 1.00 14.50 C ATOM 364 OE1 GLU A 26 5.110 16.331 7.122 1.00 34.31 O ATOM 365 OE2 GLU A 26 4.926 15.016 5.371 1.00 61.43 O ATOM 0 H GLU A 26 9.224 14.761 6.436 1.00 52.32 H new ATOM 0 HA GLU A 26 9.363 17.140 5.068 1.00 5.10 H new ATOM 0 HB2 GLU A 26 7.759 16.938 7.607 1.00 32.24 H new ATOM 0 HB3 GLU A 26 7.305 17.633 6.064 1.00 32.24 H new ATOM 0 HG2 GLU A 26 7.413 15.212 5.146 1.00 54.10 H new ATOM 0 HG3 GLU A 26 7.446 14.708 6.824 1.00 54.10 H new ATOM 372 N CYS A 27 10.297 17.486 8.222 1.00 40.12 N ATOM 373 CA CYS A 27 11.011 18.362 9.143 1.00 33.34 C ATOM 374 C CYS A 27 12.217 17.649 9.747 1.00 30.53 C ATOM 375 O CYS A 27 13.090 18.280 10.342 1.00 21.42 O ATOM 376 CB CYS A 27 10.075 18.836 10.257 1.00 51.42 C ATOM 377 SG CYS A 27 8.743 19.941 9.688 1.00 52.21 S ATOM 0 H CYS A 27 10.009 16.595 8.626 1.00 40.12 H new ATOM 0 HA CYS A 27 11.365 19.227 8.582 1.00 33.34 H new ATOM 0 HB2 CYS A 27 9.630 17.965 10.738 1.00 51.42 H new ATOM 0 HB3 CYS A 27 10.663 19.353 11.015 1.00 51.42 H new ATOM 382 N MET A 28 12.258 16.330 9.589 1.00 33.45 N ATOM 383 CA MET A 28 13.357 15.531 10.118 1.00 64.42 C ATOM 384 C MET A 28 13.950 14.637 9.033 1.00 31.42 C ATOM 385 O MET A 28 13.304 13.715 8.534 1.00 25.51 O ATOM 386 CB MET A 28 12.877 14.677 11.293 1.00 60.21 C ATOM 387 CG MET A 28 11.722 15.296 12.062 1.00 13.51 C ATOM 388 SD MET A 28 12.192 16.810 12.922 1.00 40.03 S ATOM 389 CE MET A 28 13.312 16.162 14.160 1.00 31.03 C ATOM 0 H MET A 28 11.543 15.792 9.099 1.00 33.45 H new ATOM 0 HA MET A 28 14.133 16.212 10.467 1.00 64.42 H new ATOM 0 HB2 MET A 28 12.572 13.699 10.920 1.00 60.21 H new ATOM 0 HB3 MET A 28 13.710 14.512 11.976 1.00 60.21 H new ATOM 0 HG2 MET A 28 10.906 15.513 11.372 1.00 13.51 H new ATOM 0 HG3 MET A 28 11.344 14.574 12.786 1.00 13.51 H new ATOM 0 HE1 MET A 28 13.438 16.895 14.956 1.00 31.03 H new ATOM 0 HE2 MET A 28 12.902 15.242 14.576 1.00 31.03 H new ATOM 0 HE3 MET A 28 14.279 15.954 13.702 1.00 31.03 H new ATOM 399 N PRO A 29 15.208 14.914 8.658 1.00 35.32 N ATOM 400 CA PRO A 29 15.914 14.145 7.629 1.00 42.40 C ATOM 401 C PRO A 29 16.259 12.735 8.093 1.00 24.45 C ATOM 402 O PRO A 29 16.629 11.879 7.289 1.00 0.13 O ATOM 403 CB PRO A 29 17.190 14.958 7.393 1.00 32.11 C ATOM 404 CG PRO A 29 17.407 15.701 8.666 1.00 34.21 C ATOM 405 CD PRO A 29 16.037 15.998 9.210 1.00 13.04 C ATOM 0 HA PRO A 29 15.307 14.008 6.734 1.00 42.40 H new ATOM 0 HB2 PRO A 29 18.036 14.310 7.164 1.00 32.11 H new ATOM 0 HB3 PRO A 29 17.074 15.641 6.551 1.00 32.11 H new ATOM 0 HG2 PRO A 29 17.987 15.106 9.372 1.00 34.21 H new ATOM 0 HG3 PRO A 29 17.965 16.621 8.491 1.00 34.21 H new ATOM 0 HD2 PRO A 29 16.028 15.995 10.300 1.00 13.04 H new ATOM 0 HD3 PRO A 29 15.682 16.978 8.891 1.00 13.04 H new ATOM 413 N SER A 30 16.136 12.498 9.396 1.00 50.53 N ATOM 414 CA SER A 30 16.438 11.192 9.968 1.00 64.44 C ATOM 415 C SER A 30 15.288 10.217 9.733 1.00 23.23 C ATOM 416 O SER A 30 15.082 9.283 10.509 1.00 2.34 O ATOM 417 CB SER A 30 16.716 11.319 11.467 1.00 43.34 C ATOM 418 OG SER A 30 17.549 10.267 11.922 1.00 33.04 O ATOM 0 H SER A 30 15.829 13.195 10.075 1.00 50.53 H new ATOM 0 HA SER A 30 17.328 10.803 9.473 1.00 64.44 H new ATOM 0 HB2 SER A 30 17.192 12.278 11.672 1.00 43.34 H new ATOM 0 HB3 SER A 30 15.775 11.306 12.017 1.00 43.34 H new ATOM 0 HG SER A 30 17.148 9.405 11.683 1.00 33.04 H new ATOM 424 N CYS A 31 14.541 10.441 8.657 1.00 23.44 N ATOM 425 CA CYS A 31 13.411 9.584 8.319 1.00 42.22 C ATOM 426 C CYS A 31 13.822 8.516 7.310 1.00 73.35 C ATOM 427 O CYS A 31 14.095 8.817 6.148 1.00 34.54 O ATOM 428 CB CYS A 31 12.262 10.421 7.753 1.00 32.23 C ATOM 429 SG CYS A 31 10.745 10.378 8.761 1.00 1.25 S ATOM 0 H CYS A 31 14.698 11.209 8.004 1.00 23.44 H new ATOM 0 HA CYS A 31 13.076 9.088 9.230 1.00 42.22 H new ATOM 0 HB2 CYS A 31 12.593 11.455 7.657 1.00 32.23 H new ATOM 0 HB3 CYS A 31 12.029 10.067 6.749 1.00 32.23 H new ATOM 434 N ASN A 32 13.862 7.267 7.762 1.00 24.31 N ATOM 435 CA ASN A 32 14.240 6.153 6.899 1.00 14.02 C ATOM 436 C ASN A 32 13.004 5.460 6.334 1.00 54.23 C ATOM 437 O ASN A 32 12.229 6.061 5.590 1.00 42.43 O ATOM 438 CB ASN A 32 15.093 5.147 7.674 1.00 35.51 C ATOM 439 CG ASN A 32 14.394 4.634 8.919 1.00 41.11 C ATOM 440 OD1 ASN A 32 13.488 3.805 8.839 1.00 72.23 O ATOM 441 ND2 ASN A 32 14.814 5.127 10.078 1.00 0.41 N ATOM 0 H ASN A 32 13.637 7.000 8.721 1.00 24.31 H new ATOM 0 HA ASN A 32 14.824 6.550 6.069 1.00 14.02 H new ATOM 0 HB2 ASN A 32 15.337 4.306 7.025 1.00 35.51 H new ATOM 0 HB3 ASN A 32 16.036 5.616 7.957 1.00 35.51 H new ATOM 0 HD21 ASN A 32 14.382 4.820 10.949 1.00 0.41 H new ATOM 0 HD22 ASN A 32 15.569 5.813 10.097 1.00 0.41 H new TER 448 ASN A 32