USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 hydrogens (58 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 2 DBU H2 : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 2KT C1 :(H bumps) USER MOD NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DBU H2 : A 6 DBU N : A 5 DBU C :(H bumps) USER MOD NoAdj-H: A 6 DBU H : A 6 DBU N : A 5 DBU C :(H bumps) USER MOD NoAdj-H: A 7 DAL HB1 : A 7 DAL CB : A 11 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 DBU C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DHA H2 : A 8 DHA N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DHA H : A 8 DHA N : A 7 DAL C :(H bumps) USER MOD NoAdj-H: A 13 DBU H2 : A 13 DBU N : A 12 ILE C :(H bumps) USER MOD NoAdj-H: A 17 DBU H2 : A 17 DBU N : A 16 VAL C :(H bumps) USER MOD NoAdj-H: A 19 DAL HB1 : A 19 DAL CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DAL H2 : A 19 DAL N : A 18 VAL C :(H bumps) USER MOD NoAdj-H: A 19 DAL H : A 19 DAL N : A 18 VAL C :(H bumps) USER MOD NoAdj-H: A 25 DBB HB3 : A 25 DBB CB : A 28 CYS SG :(H bumps) USER MOD NoAdj-H: A 25 DBB H1 : A 25 DBB N : A 24 PRO C :(H bumps) USER MOD NoAdj-H: A 25 DBB H : A 25 DBB N : A 24 PRO C :(H bumps) USER MOD NoAdj-H: A 26 DBU H2 : A 26 DBU N : A 25 DBB C :(H bumps) USER MOD NoAdj-H: A 26 DBU H : A 26 DBU N : A 25 DBB C :(H bumps) USER MOD NoAdj-H: A 29 DBB HB3 : A 29 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 29 DBB H1 : A 29 DBB N : A 28 CYS C :(H bumps) USER MOD NoAdj-H: A 29 DBB H : A 29 DBB N : A 28 CYS C :(H bumps) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 21 SER OG : rot 34:sc= -0.312 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -122:sc= -1.77! USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -22.383 -0.810 15.133 1.00 41.40 C HETATM 2 C3 2KT A 1 -21.482 -1.088 16.012 1.00 3.32 C HETATM 3 C2 2KT A 1 -20.716 -0.113 16.300 1.00 65.40 C HETATM 4 O3 2KT A 1 -19.675 0.094 15.670 1.00 31.24 O HETATM 5 C1 2KT A 1 -21.032 0.713 17.305 1.00 1.45 C HETATM 6 O1 2KT A 1 -20.730 0.366 18.452 1.00 12.12 O HETATM 0 H43 2KT A 1 -23.017 -0.004 15.504 1.00 41.40 H new HETATM 0 H42 2KT A 1 -21.903 -0.496 14.206 1.00 41.40 H new HETATM 0 H41 2KT A 1 -22.993 -1.694 14.945 1.00 41.40 H new HETATM 0 H32 2KT A 1 -21.973 -1.431 16.923 1.00 3.32 H new HETATM 0 H31 2KT A 1 -20.875 -1.916 15.645 1.00 3.32 H new HETATM 12 N DBU A 2 -21.649 1.856 17.030 1.00 13.42 N HETATM 13 CA DBU A 2 -21.948 2.720 18.042 1.00 71.22 C HETATM 14 CB DBU A 2 -22.881 2.404 18.953 1.00 35.14 C HETATM 15 CG DBU A 2 -23.590 1.086 18.843 1.00 30.55 C HETATM 16 C DBU A 2 -21.218 4.049 18.128 1.00 75.32 C HETATM 17 O DBU A 2 -21.224 4.858 17.200 1.00 71.00 O HETATM 0 HG3 DBU A 2 -24.113 1.033 17.888 1.00 30.55 H new HETATM 0 HG2 DBU A 2 -22.863 0.276 18.905 1.00 30.55 H new HETATM 0 HG1 DBU A 2 -24.310 0.991 19.656 1.00 30.55 H new HETATM 0 HB DBU A 2 -23.121 3.095 19.761 1.00 35.14 H new ATOM 23 N PRO A 3 -20.597 4.298 19.290 1.00 65.22 N ATOM 24 CA PRO A 3 -19.875 5.547 19.550 1.00 54.33 C ATOM 25 C PRO A 3 -18.596 5.660 18.728 1.00 22.21 C ATOM 26 O PRO A 3 -17.506 5.819 19.278 1.00 53.15 O ATOM 27 CB PRO A 3 -19.547 5.463 21.042 1.00 2.24 C ATOM 28 CG PRO A 3 -19.524 4.004 21.344 1.00 44.44 C ATOM 29 CD PRO A 3 -20.549 3.378 20.439 1.00 0.52 C ATOM 0 HA PRO A 3 -20.465 6.423 19.278 1.00 54.33 H new ATOM 0 HB2 PRO A 3 -18.586 5.928 21.263 1.00 2.24 H new ATOM 0 HB3 PRO A 3 -20.296 5.980 21.642 1.00 2.24 H new ATOM 0 HG2 PRO A 3 -18.535 3.584 21.163 1.00 44.44 H new ATOM 0 HG3 PRO A 3 -19.763 3.818 22.391 1.00 44.44 H new ATOM 0 HD2 PRO A 3 -20.257 2.372 20.137 1.00 0.52 H new ATOM 0 HD3 PRO A 3 -21.520 3.295 20.928 1.00 0.52 H new ATOM 37 N ALA A 4 -18.736 5.576 17.409 1.00 3.31 N ATOM 38 CA ALA A 4 -17.591 5.671 16.512 1.00 41.41 C ATOM 39 C ALA A 4 -17.259 7.126 16.197 1.00 12.24 C ATOM 40 O ALA A 4 -17.372 7.562 15.047 1.00 73.13 O ATOM 41 CB ALA A 4 -17.861 4.900 15.228 1.00 3.24 C ATOM 0 H ALA A 4 -19.631 5.442 16.938 1.00 3.31 H new ATOM 0 HA ALA A 4 -16.730 5.230 17.014 1.00 41.41 H new ATOM 0 HB1 ALA A 4 -16.998 4.980 14.567 1.00 3.24 H new ATOM 0 HB2 ALA A 4 -18.042 3.851 15.464 1.00 3.24 H new ATOM 0 HB3 ALA A 4 -18.737 5.316 14.731 1.00 3.24 H new HETATM 47 N DBU A 5 -16.853 7.869 17.220 1.00 43.50 N HETATM 48 CA DBU A 5 -16.570 9.188 17.022 1.00 3.22 C HETATM 49 CB DBU A 5 -17.484 10.130 17.302 1.00 51.31 C HETATM 50 CG DBU A 5 -18.822 9.711 17.837 1.00 22.32 C HETATM 51 C DBU A 5 -15.209 9.585 16.476 1.00 15.14 C HETATM 52 O DBU A 5 -14.206 9.571 17.197 1.00 43.43 O HETATM 0 HG3 DBU A 5 -19.315 9.059 17.115 1.00 22.32 H new HETATM 0 HG2 DBU A 5 -18.687 9.175 18.776 1.00 22.32 H new HETATM 0 HG1 DBU A 5 -19.438 10.594 18.008 1.00 22.32 H new HETATM 0 HB DBU A 5 -17.258 11.184 17.143 1.00 51.31 H new HETATM 58 N DBU A 6 -15.177 9.908 15.189 1.00 44.32 N HETATM 59 CA DBU A 6 -13.985 10.214 14.603 1.00 65.15 C HETATM 60 CB DBU A 6 -13.337 11.344 14.926 1.00 45.11 C HETATM 61 CG DBU A 6 -13.943 12.265 15.944 1.00 42.54 C HETATM 62 C DBU A 6 -13.395 9.266 13.573 1.00 30.34 C HETATM 63 O DBU A 6 -12.659 9.671 12.672 1.00 12.20 O HETATM 0 HG3 DBU A 6 -14.920 12.601 15.595 1.00 42.54 H new HETATM 0 HG2 DBU A 6 -14.058 11.736 16.890 1.00 42.54 H new HETATM 0 HG1 DBU A 6 -13.292 13.128 16.087 1.00 42.54 H new HETATM 0 HB DBU A 6 -12.385 11.589 14.456 1.00 45.11 H new HETATM 69 N DAL A 7 -13.696 7.988 13.731 1.00 75.33 N HETATM 70 CA DAL A 7 -13.167 6.966 12.842 1.00 35.23 C HETATM 71 CB DAL A 7 -14.078 6.807 11.629 1.00 35.00 C HETATM 72 C DAL A 7 -13.029 5.625 13.562 1.00 1.24 C HETATM 73 O DAL A 7 -11.910 5.158 13.796 1.00 24.20 O HETATM 0 HB3 DAL A 7 -15.075 6.514 11.959 1.00 35.00 H new HETATM 0 HB2 DAL A 7 -14.137 7.754 11.092 1.00 35.00 H new HETATM 0 HA DAL A 7 -12.177 7.283 12.515 1.00 35.23 H new HETATM 78 N DHA A 8 -14.168 5.028 13.907 1.00 4.32 N HETATM 79 CA DHA A 8 -14.168 3.823 14.560 1.00 72.23 C HETATM 80 CB DHA A 8 -13.831 3.762 15.853 1.00 33.54 C HETATM 81 C DHA A 8 -14.490 2.640 13.858 1.00 13.12 C HETATM 82 O DHA A 8 -13.861 2.297 12.858 1.00 43.15 O HETATM 0 HB2 DHA A 8 -13.831 2.803 16.372 1.00 33.54 H new HETATM 0 HB1 DHA A 8 -13.556 4.671 16.388 1.00 33.54 H new ATOM 86 N TRP A 9 -15.561 1.989 14.298 1.00 51.14 N ATOM 87 CA TRP A 9 -16.070 0.806 13.613 1.00 13.01 C ATOM 88 C TRP A 9 -16.380 1.114 12.152 1.00 31.52 C ATOM 89 O TRP A 9 -16.136 0.291 11.268 1.00 0.44 O ATOM 90 CB TRP A 9 -17.326 0.286 14.315 1.00 1.21 C ATOM 91 CG TRP A 9 -17.038 -0.399 15.617 1.00 71.14 C ATOM 92 CD1 TRP A 9 -17.366 0.044 16.866 1.00 31.22 C ATOM 93 CD2 TRP A 9 -16.362 -1.648 15.796 1.00 31.32 C ATOM 94 NE1 TRP A 9 -16.935 -0.855 17.812 1.00 43.02 N ATOM 95 CE2 TRP A 9 -16.317 -1.902 17.181 1.00 24.10 C ATOM 96 CE3 TRP A 9 -15.793 -2.578 14.922 1.00 22.21 C ATOM 97 CZ2 TRP A 9 -15.723 -3.046 17.709 1.00 53.22 C ATOM 98 CZ3 TRP A 9 -15.204 -3.713 15.448 1.00 51.45 C ATOM 99 CH2 TRP A 9 -15.174 -3.939 16.830 1.00 64.10 C ATOM 0 H TRP A 9 -16.093 2.260 15.125 1.00 51.14 H new ATOM 0 HA TRP A 9 -15.298 0.037 13.647 1.00 13.01 H new ATOM 0 HB2 TRP A 9 -18.005 1.120 14.494 1.00 1.21 H new ATOM 0 HB3 TRP A 9 -17.842 -0.409 13.653 1.00 1.21 H new ATOM 0 HD1 TRP A 9 -17.887 0.965 17.079 1.00 31.22 H new ATOM 0 HE1 TRP A 9 -17.056 -0.758 18.820 1.00 43.02 H new ATOM 0 HE3 TRP A 9 -15.813 -2.413 13.855 1.00 22.21 H new ATOM 0 HZ2 TRP A 9 -15.697 -3.222 18.774 1.00 53.22 H new ATOM 0 HZ3 TRP A 9 -14.759 -4.438 14.782 1.00 51.45 H new ATOM 0 HH2 TRP A 9 -14.708 -4.836 17.209 1.00 64.10 H new ATOM 110 N THR A 10 -16.919 2.303 11.904 1.00 75.04 N ATOM 111 CA THR A 10 -17.263 2.718 10.550 1.00 54.24 C ATOM 112 C THR A 10 -16.036 2.718 9.646 1.00 62.12 C ATOM 113 O THR A 10 -16.013 2.049 8.612 1.00 33.02 O ATOM 114 CB THR A 10 -17.896 4.123 10.536 1.00 32.44 C ATOM 115 OG1 THR A 10 -18.648 4.332 11.737 1.00 52.43 O ATOM 116 CG2 THR A 10 -18.803 4.296 9.327 1.00 3.31 C ATOM 0 H THR A 10 -17.127 2.996 12.623 1.00 75.04 H new ATOM 0 HA THR A 10 -17.988 1.997 10.174 1.00 54.24 H new ATOM 0 HB THR A 10 -17.094 4.859 10.476 1.00 32.44 H new ATOM 0 HG1 THR A 10 -19.046 5.227 11.722 1.00 52.43 H new ATOM 0 HG21 THR A 10 -19.238 5.295 9.339 1.00 3.31 H new ATOM 0 HG22 THR A 10 -18.222 4.164 8.414 1.00 3.31 H new ATOM 0 HG23 THR A 10 -19.600 3.553 9.360 1.00 3.31 H new ATOM 124 N CYS A 11 -15.015 3.471 10.042 1.00 53.24 N ATOM 125 CA CYS A 11 -13.783 3.558 9.268 1.00 41.13 C ATOM 126 C CYS A 11 -13.206 2.170 9.005 1.00 33.24 C ATOM 127 O CYS A 11 -12.661 1.906 7.933 1.00 20.55 O ATOM 128 CB CYS A 11 -12.754 4.419 10.003 1.00 41.22 C ATOM 129 SG CYS A 11 -13.228 6.171 10.163 1.00 75.31 S ATOM 0 H CYS A 11 -15.017 4.030 10.895 1.00 53.24 H new ATOM 0 HA CYS A 11 -14.018 4.022 8.310 1.00 41.13 H new ATOM 0 HB2 CYS A 11 -12.594 4.005 10.998 1.00 41.22 H new ATOM 0 HB3 CYS A 11 -11.802 4.358 9.476 1.00 41.22 H new ATOM 134 N ILE A 12 -13.331 1.288 9.991 1.00 32.41 N ATOM 135 CA ILE A 12 -12.824 -0.073 9.866 1.00 31.34 C ATOM 136 C ILE A 12 -13.531 -0.823 8.742 1.00 13.43 C ATOM 137 O ILE A 12 -12.938 -1.084 7.690 1.00 14.02 O ATOM 138 CB ILE A 12 -12.995 -0.860 11.179 1.00 23.13 C ATOM 139 CG1 ILE A 12 -11.879 -0.501 12.163 1.00 31.11 C ATOM 140 CG2 ILE A 12 -13.003 -2.356 10.903 1.00 74.10 C ATOM 141 CD1 ILE A 12 -12.270 -0.684 13.613 1.00 52.31 C ATOM 0 H ILE A 12 -13.779 1.491 10.885 1.00 32.41 H new ATOM 0 HA ILE A 12 -11.762 0.007 9.634 1.00 31.34 H new ATOM 0 HB ILE A 12 -13.951 -0.588 11.627 1.00 23.13 H new ATOM 0 HG12 ILE A 12 -11.006 -1.117 11.950 1.00 31.11 H new ATOM 0 HG13 ILE A 12 -11.584 0.536 12.003 1.00 31.11 H new ATOM 0 HG21 ILE A 12 -13.125 -2.898 11.841 1.00 74.10 H new ATOM 0 HG22 ILE A 12 -13.829 -2.598 10.234 1.00 74.10 H new ATOM 0 HG23 ILE A 12 -12.061 -2.645 10.436 1.00 74.10 H new ATOM 0 HD11 ILE A 12 -11.431 -0.411 14.253 1.00 52.31 H new ATOM 0 HD12 ILE A 12 -13.124 -0.047 13.843 1.00 52.31 H new ATOM 0 HD13 ILE A 12 -12.537 -1.726 13.789 1.00 52.31 H new HETATM 153 N DBU A 13 -14.795 -1.162 8.969 1.00 22.51 N HETATM 154 CA DBU A 13 -15.483 -1.861 8.023 1.00 74.33 C HETATM 155 CB DBU A 13 -16.153 -2.977 8.353 1.00 65.24 C HETATM 156 CG DBU A 13 -16.133 -3.443 9.779 1.00 21.30 C HETATM 157 C DBU A 13 -15.484 -1.369 6.586 1.00 31.41 C HETATM 158 O DBU A 13 -15.435 -2.157 5.642 1.00 43.23 O HETATM 0 HG3 DBU A 13 -15.105 -3.642 10.082 1.00 21.30 H new HETATM 0 HG2 DBU A 13 -16.557 -2.670 10.420 1.00 21.30 H new HETATM 0 HG1 DBU A 13 -16.722 -4.355 9.872 1.00 21.30 H new HETATM 0 HB DBU A 13 -16.703 -3.536 7.596 1.00 65.24 H new HETATM 0 H DBU A 13 -14.786 -1.485 9.936 1.00 22.51 H new ATOM 164 N ALA A 14 -15.574 -0.053 6.427 1.00 64.03 N ATOM 165 CA ALA A 14 -15.618 0.555 5.103 1.00 62.13 C ATOM 166 C ALA A 14 -14.308 0.335 4.353 1.00 20.35 C ATOM 167 O ALA A 14 -14.307 -0.003 3.170 1.00 13.34 O ATOM 168 CB ALA A 14 -15.921 2.042 5.214 1.00 23.24 C ATOM 0 H ALA A 14 -15.618 0.613 7.199 1.00 64.03 H new ATOM 0 HA ALA A 14 -16.416 0.074 4.537 1.00 62.13 H new ATOM 0 HB1 ALA A 14 -15.951 2.483 4.217 1.00 23.24 H new ATOM 0 HB2 ALA A 14 -16.886 2.181 5.701 1.00 23.24 H new ATOM 0 HB3 ALA A 14 -15.144 2.529 5.803 1.00 23.24 H new ATOM 174 N GLY A 15 -13.193 0.529 5.051 1.00 64.12 N ATOM 175 CA GLY A 15 -11.891 0.348 4.434 1.00 33.34 C ATOM 176 C GLY A 15 -11.581 -1.109 4.153 1.00 51.05 C ATOM 177 O GLY A 15 -11.153 -1.459 3.052 1.00 14.44 O ATOM 0 H GLY A 15 -13.168 0.808 6.032 1.00 64.12 H new ATOM 0 HA2 GLY A 15 -11.853 0.911 3.501 1.00 33.34 H new ATOM 0 HA3 GLY A 15 -11.122 0.761 5.087 1.00 33.34 H new ATOM 181 N VAL A 16 -11.795 -1.962 5.149 1.00 14.24 N ATOM 182 CA VAL A 16 -11.535 -3.389 5.004 1.00 73.02 C ATOM 183 C VAL A 16 -12.184 -3.939 3.739 1.00 64.45 C ATOM 184 O VAL A 16 -11.549 -4.676 2.976 1.00 72.20 O ATOM 185 CB VAL A 16 -12.053 -4.181 6.219 1.00 14.21 C ATOM 186 CG1 VAL A 16 -11.985 -5.676 5.951 1.00 65.50 C ATOM 187 CG2 VAL A 16 -11.263 -3.818 7.467 1.00 13.43 C ATOM 0 H VAL A 16 -12.148 -1.689 6.066 1.00 14.24 H new ATOM 0 HA VAL A 16 -10.454 -3.508 4.937 1.00 73.02 H new ATOM 0 HB VAL A 16 -13.096 -3.914 6.387 1.00 14.21 H new ATOM 0 HG11 VAL A 16 -12.355 -6.219 6.821 1.00 65.50 H new ATOM 0 HG12 VAL A 16 -12.599 -5.918 5.084 1.00 65.50 H new ATOM 0 HG13 VAL A 16 -10.952 -5.964 5.756 1.00 65.50 H new ATOM 0 HG21 VAL A 16 -11.642 -4.387 8.316 1.00 13.43 H new ATOM 0 HG22 VAL A 16 -10.210 -4.055 7.313 1.00 13.43 H new ATOM 0 HG23 VAL A 16 -11.370 -2.752 7.668 1.00 13.43 H new HETATM 197 N DBU A 17 -13.443 -3.579 3.522 1.00 72.45 N HETATM 198 CA DBU A 17 -14.100 -4.058 2.427 1.00 12.40 C HETATM 199 CB DBU A 17 -15.288 -4.668 2.559 1.00 72.32 C HETATM 200 CG DBU A 17 -15.883 -4.816 3.929 1.00 54.44 C HETATM 201 C DBU A 17 -13.474 -3.898 1.053 1.00 61.21 C HETATM 202 O DBU A 17 -13.577 -4.778 0.198 1.00 44.12 O HETATM 0 HG3 DBU A 17 -15.208 -5.396 4.558 1.00 54.44 H new HETATM 0 HG2 DBU A 17 -16.033 -3.830 4.369 1.00 54.44 H new HETATM 0 HG1 DBU A 17 -16.841 -5.330 3.856 1.00 54.44 H new HETATM 0 HB DBU A 17 -15.813 -5.050 1.684 1.00 72.32 H new HETATM 0 H DBU A 17 -13.854 -3.683 4.450 1.00 72.45 H new ATOM 208 N VAL A 18 -12.847 -2.747 0.834 1.00 3.22 N ATOM 209 CA VAL A 18 -12.229 -2.445 -0.451 1.00 63.03 C ATOM 210 C VAL A 18 -10.957 -3.260 -0.654 1.00 64.44 C ATOM 211 O VAL A 18 -10.748 -3.860 -1.710 1.00 63.42 O ATOM 212 CB VAL A 18 -11.890 -0.947 -0.574 1.00 34.43 C ATOM 213 CG1 VAL A 18 -10.953 -0.706 -1.747 1.00 51.31 C ATOM 214 CG2 VAL A 18 -13.162 -0.125 -0.718 1.00 3.51 C ATOM 0 H VAL A 18 -12.754 -2.008 1.531 1.00 3.22 H new ATOM 0 HA VAL A 18 -12.954 -2.710 -1.220 1.00 63.03 H new ATOM 0 HB VAL A 18 -11.381 -0.630 0.336 1.00 34.43 H new ATOM 0 HG11 VAL A 18 -10.725 0.358 -1.818 1.00 51.31 H new ATOM 0 HG12 VAL A 18 -10.030 -1.266 -1.596 1.00 51.31 H new ATOM 0 HG13 VAL A 18 -11.432 -1.037 -2.669 1.00 51.31 H new ATOM 0 HG21 VAL A 18 -12.905 0.931 -0.804 1.00 3.51 H new ATOM 0 HG22 VAL A 18 -13.700 -0.441 -1.611 1.00 3.51 H new ATOM 0 HG23 VAL A 18 -13.793 -0.275 0.158 1.00 3.51 H new HETATM 224 N DAL A 19 -10.108 -3.281 0.360 1.00 15.50 N HETATM 225 CA DAL A 19 -8.857 -4.016 0.291 1.00 24.42 C HETATM 226 CB DAL A 19 -7.934 -3.381 -0.745 1.00 34.14 C HETATM 227 C DAL A 19 -9.097 -5.484 -0.062 1.00 44.54 C HETATM 228 O DAL A 19 -8.480 -6.024 -0.980 1.00 21.22 O HETATM 0 HB3 DAL A 19 -8.416 -3.401 -1.723 1.00 34.14 H new HETATM 0 HB2 DAL A 19 -7.727 -2.348 -0.464 1.00 34.14 H new HETATM 0 HA DAL A 19 -8.386 -3.973 1.273 1.00 24.42 H new ATOM 233 N ALA A 20 -9.997 -6.121 0.679 1.00 62.12 N ATOM 234 CA ALA A 20 -10.320 -7.524 0.450 1.00 42.25 C ATOM 235 C ALA A 20 -10.922 -7.729 -0.936 1.00 63.15 C ATOM 236 O ALA A 20 -11.214 -8.856 -1.336 1.00 33.12 O ATOM 237 CB ALA A 20 -11.275 -8.028 1.522 1.00 42.54 C ATOM 0 H ALA A 20 -10.516 -5.688 1.443 1.00 62.12 H new ATOM 0 HA ALA A 20 -9.395 -8.098 0.505 1.00 42.25 H new ATOM 0 HB1 ALA A 20 -11.507 -9.077 1.338 1.00 42.54 H new ATOM 0 HB2 ALA A 20 -10.809 -7.926 2.502 1.00 42.54 H new ATOM 0 HB3 ALA A 20 -12.194 -7.443 1.495 1.00 42.54 H new ATOM 243 N SER A 21 -11.105 -6.633 -1.665 1.00 43.25 N ATOM 244 CA SER A 21 -11.676 -6.693 -3.006 1.00 13.43 C ATOM 245 C SER A 21 -10.598 -6.991 -4.043 1.00 52.53 C ATOM 246 O SER A 21 -10.763 -7.866 -4.894 1.00 33.23 O ATOM 247 CB SER A 21 -12.375 -5.375 -3.344 1.00 55.41 C ATOM 248 OG SER A 21 -13.162 -4.920 -2.256 1.00 62.41 O ATOM 0 H SER A 21 -10.866 -5.693 -1.350 1.00 43.25 H new ATOM 0 HA SER A 21 -12.408 -7.500 -3.027 1.00 13.43 H new ATOM 0 HB2 SER A 21 -11.631 -4.620 -3.599 1.00 55.41 H new ATOM 0 HB3 SER A 21 -13.006 -5.510 -4.222 1.00 55.41 H new ATOM 0 HG SER A 21 -12.730 -5.170 -1.413 1.00 62.41 H new ATOM 254 N LEU A 22 -9.494 -6.256 -3.967 1.00 41.02 N ATOM 255 CA LEU A 22 -8.387 -6.440 -4.899 1.00 62.12 C ATOM 256 C LEU A 22 -7.102 -6.793 -4.156 1.00 74.20 C ATOM 257 O LEU A 22 -6.411 -7.749 -4.509 1.00 31.22 O ATOM 258 CB LEU A 22 -8.177 -5.173 -5.729 1.00 51.44 C ATOM 259 CG LEU A 22 -9.445 -4.430 -6.153 1.00 30.11 C ATOM 260 CD1 LEU A 22 -9.116 -3.349 -7.171 1.00 21.41 C ATOM 261 CD2 LEU A 22 -10.469 -5.403 -6.718 1.00 34.43 C ATOM 0 H LEU A 22 -9.342 -5.527 -3.270 1.00 41.02 H new ATOM 0 HA LEU A 22 -8.639 -7.266 -5.565 1.00 62.12 H new ATOM 0 HB2 LEU A 22 -7.552 -4.487 -5.157 1.00 51.44 H new ATOM 0 HB3 LEU A 22 -7.619 -5.439 -6.627 1.00 51.44 H new ATOM 0 HG LEU A 22 -9.874 -3.952 -5.272 1.00 30.11 H new ATOM 0 HD11 LEU A 22 -10.031 -2.831 -7.461 1.00 21.41 H new ATOM 0 HD12 LEU A 22 -8.419 -2.636 -6.732 1.00 21.41 H new ATOM 0 HD13 LEU A 22 -8.662 -3.804 -8.051 1.00 21.41 H new ATOM 0 HD21 LEU A 22 -11.365 -4.857 -7.014 1.00 34.43 H new ATOM 0 HD22 LEU A 22 -10.049 -5.910 -7.587 1.00 34.43 H new ATOM 0 HD23 LEU A 22 -10.728 -6.140 -5.958 1.00 34.43 H new ATOM 273 N CYS A 23 -6.790 -6.017 -3.124 1.00 44.20 N ATOM 274 CA CYS A 23 -5.590 -6.248 -2.329 1.00 4.41 C ATOM 275 C CYS A 23 -5.195 -7.722 -2.354 1.00 54.43 C ATOM 276 O CYS A 23 -5.951 -8.599 -1.936 1.00 24.23 O ATOM 277 CB CYS A 23 -5.814 -5.793 -0.885 1.00 63.14 C ATOM 278 SG CYS A 23 -6.306 -4.047 -0.724 1.00 1.43 S ATOM 0 H CYS A 23 -7.352 -5.222 -2.818 1.00 44.20 H new ATOM 0 HA CYS A 23 -4.778 -5.666 -2.765 1.00 4.41 H new ATOM 0 HB2 CYS A 23 -6.583 -6.419 -0.433 1.00 63.14 H new ATOM 0 HB3 CYS A 23 -4.897 -5.955 -0.318 1.00 63.14 H new ATOM 283 N PRO A 24 -3.984 -8.001 -2.857 1.00 23.30 N ATOM 284 CA PRO A 24 -3.461 -9.368 -2.948 1.00 41.25 C ATOM 285 C PRO A 24 -3.633 -10.143 -1.646 1.00 42.35 C ATOM 286 O PRO A 24 -3.454 -9.592 -0.559 1.00 44.12 O ATOM 287 CB PRO A 24 -1.976 -9.160 -3.255 1.00 3.53 C ATOM 288 CG PRO A 24 -1.910 -7.831 -3.927 1.00 30.55 C ATOM 289 CD PRO A 24 -3.031 -7.005 -3.374 1.00 64.22 C ATOM 0 HA PRO A 24 -3.987 -9.956 -3.700 1.00 41.25 H new ATOM 0 HB2 PRO A 24 -1.378 -9.173 -2.344 1.00 3.53 H new ATOM 0 HB3 PRO A 24 -1.591 -9.949 -3.900 1.00 3.53 H new ATOM 0 HG2 PRO A 24 -0.949 -7.352 -3.740 1.00 30.55 H new ATOM 0 HG3 PRO A 24 -2.007 -7.940 -5.007 1.00 30.55 H new ATOM 0 HD2 PRO A 24 -2.684 -6.337 -2.585 1.00 64.22 H new ATOM 0 HD3 PRO A 24 -3.484 -6.380 -4.144 1.00 64.22 H new HETATM 297 N DBB A 25 -3.978 -11.414 -1.764 1.00 51.24 N HETATM 298 CA DBB A 25 -4.183 -12.265 -0.604 1.00 44.31 C HETATM 299 C DBB A 25 -5.638 -12.252 -0.176 1.00 52.40 C HETATM 300 O DBB A 25 -6.039 -13.019 0.706 1.00 5.31 O HETATM 301 CB DBB A 25 -3.745 -13.714 -0.900 1.00 63.44 C HETATM 302 CG DBB A 25 -2.244 -13.723 -1.192 1.00 32.01 C HETATM 0 HG3 DBB A 25 -2.037 -13.091 -2.055 1.00 32.01 H new HETATM 0 HG2 DBB A 25 -1.703 -13.343 -0.326 1.00 32.01 H new HETATM 0 HG1 DBB A 25 -1.921 -14.742 -1.403 1.00 32.01 H new HETATM 0 HB2 DBB A 25 -4.298 -14.109 -1.752 1.00 63.44 H new HETATM 0 HA DBB A 25 -3.571 -11.870 0.207 1.00 44.31 H new HETATM 309 N DBU A 26 -6.423 -11.370 -0.785 1.00 30.14 N HETATM 310 CA DBU A 26 -7.731 -11.266 -0.414 1.00 42.24 C HETATM 311 CB DBU A 26 -8.199 -10.126 0.119 1.00 62.41 C HETATM 312 CG DBU A 26 -7.262 -8.968 0.300 1.00 63.21 C HETATM 313 C DBU A 26 -8.657 -12.454 -0.606 1.00 23.05 C HETATM 314 O DBU A 26 -9.827 -12.421 -0.225 1.00 52.42 O HETATM 0 HG3 DBU A 26 -6.444 -9.261 0.958 1.00 63.21 H new HETATM 0 HG2 DBU A 26 -6.859 -8.671 -0.668 1.00 63.21 H new HETATM 0 HG1 DBU A 26 -7.801 -8.130 0.742 1.00 63.21 H new HETATM 0 HB DBU A 26 -9.244 -10.043 0.416 1.00 62.41 H new ATOM 320 N LYS A 27 -8.130 -13.501 -1.232 1.00 33.14 N ATOM 321 CA LYS A 27 -8.914 -14.698 -1.513 1.00 63.21 C ATOM 322 C LYS A 27 -8.209 -15.945 -0.989 1.00 31.33 C ATOM 323 O LYS A 27 -8.765 -17.044 -1.020 1.00 4.15 O ATOM 324 CB LYS A 27 -9.157 -14.831 -3.018 1.00 64.51 C ATOM 325 CG LYS A 27 -7.888 -15.062 -3.821 1.00 0.11 C ATOM 326 CD LYS A 27 -7.606 -16.544 -4.005 1.00 51.31 C ATOM 327 CE LYS A 27 -8.565 -17.173 -5.004 1.00 21.52 C ATOM 328 NZ LYS A 27 -8.735 -18.633 -4.764 1.00 73.33 N ATOM 0 H LYS A 27 -7.163 -13.545 -1.554 1.00 33.14 H new ATOM 0 HA LYS A 27 -9.873 -14.603 -1.003 1.00 63.21 H new ATOM 0 HB2 LYS A 27 -9.844 -15.658 -3.195 1.00 64.51 H new ATOM 0 HB3 LYS A 27 -9.646 -13.927 -3.380 1.00 64.51 H new ATOM 0 HG2 LYS A 27 -7.982 -14.585 -4.796 1.00 0.11 H new ATOM 0 HG3 LYS A 27 -7.045 -14.590 -3.315 1.00 0.11 H new ATOM 0 HD2 LYS A 27 -6.580 -16.681 -4.348 1.00 51.31 H new ATOM 0 HD3 LYS A 27 -7.692 -17.054 -3.045 1.00 51.31 H new ATOM 0 HE2 LYS A 27 -9.534 -16.679 -4.938 1.00 21.52 H new ATOM 0 HE3 LYS A 27 -8.193 -17.012 -6.016 1.00 21.52 H new ATOM 0 HZ1 LYS A 27 -9.396 -19.025 -5.465 1.00 73.33 H new ATOM 0 HZ2 LYS A 27 -7.814 -19.109 -4.852 1.00 73.33 H new ATOM 0 HZ3 LYS A 27 -9.114 -18.786 -3.808 1.00 73.33 H new ATOM 342 N CYS A 28 -6.984 -15.768 -0.506 1.00 63.34 N ATOM 343 CA CYS A 28 -6.203 -16.879 0.026 1.00 51.50 C ATOM 344 C CYS A 28 -6.524 -17.112 1.499 1.00 34.14 C ATOM 345 O CYS A 28 -5.679 -16.897 2.369 1.00 13.43 O ATOM 346 CB CYS A 28 -4.707 -16.605 -0.144 1.00 73.51 C ATOM 347 SG CYS A 28 -4.188 -14.946 0.398 1.00 11.31 S ATOM 0 H CYS A 28 -6.510 -14.865 -0.472 1.00 63.34 H new ATOM 0 HA CYS A 28 -6.467 -17.777 -0.532 1.00 51.50 H new ATOM 0 HB2 CYS A 28 -4.146 -17.351 0.418 1.00 73.51 H new ATOM 0 HB3 CYS A 28 -4.442 -16.732 -1.194 1.00 73.51 H new HETATM 352 N DBB A 29 -7.743 -17.551 1.768 1.00 25.22 N HETATM 353 CA DBB A 29 -8.183 -17.808 3.129 1.00 13.31 C HETATM 354 C DBB A 29 -9.061 -16.677 3.634 1.00 65.14 C HETATM 355 O DBB A 29 -9.914 -16.882 4.496 1.00 14.42 O HETATM 356 CB DBB A 29 -8.958 -19.140 3.215 1.00 5.32 C HETATM 357 CG DBB A 29 -8.753 -19.736 4.608 1.00 65.34 C HETATM 0 HG3 DBB A 29 -7.691 -19.914 4.775 1.00 65.34 H new HETATM 0 HG2 DBB A 29 -9.127 -19.041 5.360 1.00 65.34 H new HETATM 0 HG1 DBB A 29 -9.295 -20.678 4.684 1.00 65.34 H new HETATM 0 HB2 DBB A 29 -8.605 -19.833 2.451 1.00 5.32 H new HETATM 0 HA DBB A 29 -7.294 -17.875 3.756 1.00 13.31 H new ATOM 364 N SER A 30 -8.836 -15.477 3.108 1.00 61.23 N ATOM 365 CA SER A 30 -9.595 -14.305 3.527 1.00 50.24 C ATOM 366 C SER A 30 -11.054 -14.420 3.095 1.00 1.51 C ATOM 367 O SER A 30 -11.963 -14.367 3.923 1.00 34.02 O ATOM 368 CB SER A 30 -8.976 -13.034 2.940 1.00 34.32 C ATOM 369 OG SER A 30 -8.198 -13.329 1.794 1.00 44.45 O ATOM 0 H SER A 30 -8.134 -15.291 2.391 1.00 61.23 H new ATOM 0 HA SER A 30 -9.560 -14.249 4.615 1.00 50.24 H new ATOM 0 HB2 SER A 30 -9.765 -12.330 2.676 1.00 34.32 H new ATOM 0 HB3 SER A 30 -8.353 -12.548 3.691 1.00 34.32 H new ATOM 0 HG SER A 30 -7.277 -13.024 1.936 1.00 44.45 H new ATOM 375 N ARG A 31 -11.269 -14.576 1.793 1.00 23.40 N ATOM 376 CA ARG A 31 -12.616 -14.697 1.250 1.00 33.41 C ATOM 377 C ARG A 31 -12.797 -16.034 0.537 1.00 32.32 C ATOM 378 O ARG A 31 -13.386 -16.100 -0.543 1.00 4.24 O ATOM 379 CB ARG A 31 -12.904 -13.548 0.282 1.00 33.14 C ATOM 380 CG ARG A 31 -14.189 -13.726 -0.510 1.00 32.42 C ATOM 381 CD ARG A 31 -14.858 -12.391 -0.795 1.00 0.34 C ATOM 382 NE ARG A 31 -14.338 -11.766 -2.008 1.00 74.22 N ATOM 383 CZ ARG A 31 -14.976 -10.809 -2.673 1.00 70.21 C ATOM 384 NH1 ARG A 31 -16.151 -10.369 -2.244 1.00 5.33 N ATOM 385 NH2 ARG A 31 -14.438 -10.290 -3.770 1.00 34.34 N ATOM 0 H ARG A 31 -10.527 -14.622 1.094 1.00 23.40 H new ATOM 0 HA ARG A 31 -13.321 -14.649 2.080 1.00 33.41 H new ATOM 0 HB2 ARG A 31 -12.960 -12.616 0.844 1.00 33.14 H new ATOM 0 HB3 ARG A 31 -12.070 -13.452 -0.413 1.00 33.14 H new ATOM 0 HG2 ARG A 31 -13.971 -14.233 -1.450 1.00 32.42 H new ATOM 0 HG3 ARG A 31 -14.874 -14.366 0.046 1.00 32.42 H new ATOM 0 HD2 ARG A 31 -15.933 -12.539 -0.896 1.00 0.34 H new ATOM 0 HD3 ARG A 31 -14.706 -11.721 0.052 1.00 0.34 H new ATOM 0 HE ARG A 31 -13.436 -12.081 -2.364 1.00 74.22 H new ATOM 0 HH11 ARG A 31 -16.567 -10.765 -1.401 1.00 5.33 H new ATOM 0 HH12 ARG A 31 -16.639 -9.634 -2.757 1.00 5.33 H new ATOM 0 HH21 ARG A 31 -13.534 -10.626 -4.103 1.00 34.34 H new ATOM 0 HH22 ARG A 31 -14.928 -9.555 -4.280 1.00 34.34 H new ATOM 399 N CYS A 32 -12.287 -17.098 1.148 1.00 60.41 N ATOM 400 CA CYS A 32 -12.391 -18.434 0.572 1.00 4.15 C ATOM 401 C CYS A 32 -13.720 -19.084 0.943 1.00 33.32 C ATOM 402 O CYS A 32 -14.530 -18.498 1.662 1.00 40.13 O ATOM 403 CB CYS A 32 -11.231 -19.310 1.051 1.00 0.43 C ATOM 404 SG CYS A 32 -10.739 -19.012 2.780 1.00 42.13 S ATOM 0 H CYS A 32 -11.797 -17.061 2.042 1.00 60.41 H new ATOM 0 HA CYS A 32 -12.343 -18.340 -0.513 1.00 4.15 H new ATOM 0 HB2 CYS A 32 -11.511 -20.358 0.939 1.00 0.43 H new ATOM 0 HB3 CYS A 32 -10.370 -19.139 0.405 1.00 0.43 H new TER 409 CYS A 32