USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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 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 91:sc= 0.03 USER MOD Single : A 21 SER OG : rot 3:sc= -0.448 USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.428) USER MOD Single : A 30 SER OG : rot -150:sc= -1.53 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -23.664 5.317 24.868 1.00 51.13 C HETATM 2 C3 2KT A 1 -22.546 5.736 24.382 1.00 63.14 C HETATM 3 C2 2KT A 1 -22.668 6.478 23.355 1.00 14.03 C HETATM 4 O3 2KT A 1 -23.616 7.259 23.236 1.00 20.13 O HETATM 5 C1 2KT A 1 -21.757 6.421 22.375 1.00 55.24 C HETATM 6 O1 2KT A 1 -21.057 7.421 22.182 1.00 61.41 O HETATM 0 H43 2KT A 1 -24.276 6.170 25.162 1.00 51.13 H new HETATM 0 H42 2KT A 1 -24.193 4.734 24.114 1.00 51.13 H new HETATM 0 H41 2KT A 1 -23.470 4.692 25.740 1.00 51.13 H new HETATM 0 H32 2KT A 1 -22.012 6.289 25.154 1.00 63.14 H new HETATM 0 H31 2KT A 1 -21.930 4.875 24.123 1.00 63.14 H new HETATM 12 N DBU A 2 -21.648 5.307 21.660 1.00 54.41 N HETATM 13 CA DBU A 2 -20.704 5.227 20.680 1.00 21.13 C HETATM 14 CB DBU A 2 -19.398 5.284 20.987 1.00 73.41 C HETATM 15 CG DBU A 2 -18.994 5.435 22.424 1.00 5.10 C HETATM 16 C DBU A 2 -21.141 5.077 19.234 1.00 41.12 C HETATM 17 O DBU A 2 -20.771 4.134 18.534 1.00 2.11 O HETATM 0 HG3 DBU A 2 -19.409 6.361 22.823 1.00 5.10 H new HETATM 0 HG2 DBU A 2 -19.373 4.590 22.999 1.00 5.10 H new HETATM 0 HG1 DBU A 2 -17.907 5.464 22.495 1.00 5.10 H new HETATM 0 HB DBU A 2 -18.643 5.221 20.204 1.00 73.41 H new ATOM 23 N PRO A 3 -21.981 6.018 18.779 1.00 51.44 N ATOM 24 CA PRO A 3 -22.525 6.003 17.417 1.00 22.34 C ATOM 25 C PRO A 3 -21.463 6.303 16.365 1.00 24.13 C ATOM 26 O PRO A 3 -21.601 7.240 15.580 1.00 1.31 O ATOM 27 CB PRO A 3 -23.580 7.112 17.444 1.00 64.31 C ATOM 28 CG PRO A 3 -23.131 8.035 18.523 1.00 11.34 C ATOM 29 CD PRO A 3 -22.464 7.171 19.558 1.00 74.25 C ATOM 0 HA PRO A 3 -22.922 5.024 17.148 1.00 22.34 H new ATOM 0 HB2 PRO A 3 -23.640 7.625 16.484 1.00 64.31 H new ATOM 0 HB3 PRO A 3 -24.571 6.710 17.654 1.00 64.31 H new ATOM 0 HG2 PRO A 3 -22.439 8.782 18.134 1.00 11.34 H new ATOM 0 HG3 PRO A 3 -23.976 8.575 18.951 1.00 11.34 H new ATOM 0 HD2 PRO A 3 -21.645 7.694 20.051 1.00 74.25 H new ATOM 0 HD3 PRO A 3 -23.162 6.866 20.337 1.00 74.25 H new ATOM 37 N ALA A 4 -20.403 5.501 16.355 1.00 21.04 N ATOM 38 CA ALA A 4 -19.319 5.680 15.398 1.00 65.21 C ATOM 39 C ALA A 4 -18.314 6.714 15.893 1.00 4.15 C ATOM 40 O ALA A 4 -17.154 6.384 16.165 1.00 52.00 O ATOM 41 CB ALA A 4 -19.874 6.088 14.042 1.00 50.44 C ATOM 0 H ALA A 4 -20.272 4.721 16.999 1.00 21.04 H new ATOM 0 HA ALA A 4 -18.799 4.728 15.294 1.00 65.21 H new ATOM 0 HB1 ALA A 4 -19.053 6.218 13.337 1.00 50.44 H new ATOM 0 HB2 ALA A 4 -20.547 5.313 13.676 1.00 50.44 H new ATOM 0 HB3 ALA A 4 -20.420 7.026 14.140 1.00 50.44 H new HETATM 47 N DBU A 5 -18.761 7.959 16.008 1.00 13.01 N HETATM 48 CA DBU A 5 -17.911 8.945 16.414 1.00 73.44 C HETATM 49 CB DBU A 5 -17.923 9.373 17.686 1.00 64.42 C HETATM 50 CG DBU A 5 -18.883 8.749 18.656 1.00 53.14 C HETATM 51 C DBU A 5 -16.952 9.561 15.411 1.00 24.31 C HETATM 52 O DBU A 5 -17.344 10.384 14.578 1.00 44.34 O HETATM 0 HG3 DBU A 5 -19.904 8.903 18.307 1.00 53.14 H new HETATM 0 HG2 DBU A 5 -18.682 7.680 18.730 1.00 53.14 H new HETATM 0 HG1 DBU A 5 -18.761 9.210 19.636 1.00 53.14 H new HETATM 0 HB DBU A 5 -17.245 10.163 18.010 1.00 64.42 H new HETATM 58 N DBU A 6 -15.684 9.181 15.518 1.00 63.32 N HETATM 59 CA DBU A 6 -14.745 9.735 14.700 1.00 63.45 C HETATM 60 CB DBU A 6 -14.557 11.064 14.680 1.00 75.44 C HETATM 61 CG DBU A 6 -15.396 11.931 15.573 1.00 61.35 C HETATM 62 C DBU A 6 -13.912 8.835 13.804 1.00 71.53 C HETATM 63 O DBU A 6 -12.681 8.877 13.815 1.00 23.22 O HETATM 0 HG3 DBU A 6 -16.449 11.800 15.322 1.00 61.35 H new HETATM 0 HG2 DBU A 6 -15.233 11.648 16.613 1.00 61.35 H new HETATM 0 HG1 DBU A 6 -15.117 12.975 15.433 1.00 61.35 H new HETATM 0 HB DBU A 6 -13.806 11.507 14.025 1.00 75.44 H new HETATM 69 N DAL A 7 -14.592 7.991 13.045 1.00 11.32 N HETATM 70 CA DAL A 7 -13.922 7.044 12.170 1.00 44.13 C HETATM 71 CB DAL A 7 -14.845 6.652 11.020 1.00 3.52 C HETATM 72 C DAL A 7 -13.491 5.793 12.935 1.00 52.31 C HETATM 73 O DAL A 7 -12.293 5.518 13.052 1.00 62.31 O HETATM 0 HB3 DAL A 7 -15.749 6.193 11.420 1.00 3.52 H new HETATM 0 HB2 DAL A 7 -15.112 7.541 10.448 1.00 3.52 H new HETATM 0 HA DAL A 7 -13.029 7.527 11.773 1.00 44.13 H new HETATM 0 H DAL A 7 -15.544 8.292 12.837 1.00 11.32 H new HETATM 78 N DHA A 8 -14.474 5.057 13.448 1.00 72.11 N HETATM 79 CA DHA A 8 -14.210 3.914 14.156 1.00 24.53 C HETATM 80 CB DHA A 8 -13.658 3.992 15.373 1.00 0.40 C HETATM 81 C DHA A 8 -14.486 2.651 13.588 1.00 34.41 C HETATM 82 O DHA A 8 -13.850 2.229 12.622 1.00 55.41 O HETATM 0 HB2 DHA A 8 -13.448 3.082 15.936 1.00 0.40 H new HETATM 0 HB1 DHA A 8 -13.418 4.965 15.801 1.00 0.40 H new ATOM 86 N TRP A 9 -15.525 2.006 14.107 1.00 52.20 N ATOM 87 CA TRP A 9 -15.989 0.737 13.558 1.00 21.10 C ATOM 88 C TRP A 9 -16.359 0.883 12.086 1.00 1.12 C ATOM 89 O TRP A 9 -15.915 0.103 11.243 1.00 43.10 O ATOM 90 CB TRP A 9 -17.192 0.224 14.351 1.00 54.13 C ATOM 91 CG TRP A 9 -16.812 -0.490 15.612 1.00 30.22 C ATOM 92 CD1 TRP A 9 -16.986 -0.044 16.891 1.00 12.11 C ATOM 93 CD2 TRP A 9 -16.192 -1.776 15.715 1.00 64.40 C ATOM 94 NE1 TRP A 9 -16.511 -0.975 17.783 1.00 73.32 N ATOM 95 CE2 TRP A 9 -16.020 -2.048 17.087 1.00 44.45 C ATOM 96 CE3 TRP A 9 -15.767 -2.726 14.782 1.00 24.33 C ATOM 97 CZ2 TRP A 9 -15.440 -3.228 17.545 1.00 50.33 C ATOM 98 CZ3 TRP A 9 -15.191 -3.897 15.239 1.00 53.14 C ATOM 99 CH2 TRP A 9 -15.033 -4.140 16.610 1.00 41.05 C ATOM 0 H TRP A 9 -16.062 2.341 14.907 1.00 52.20 H new ATOM 0 HA TRP A 9 -15.176 0.016 13.639 1.00 21.10 H new ATOM 0 HB2 TRP A 9 -17.840 1.065 14.599 1.00 54.13 H new ATOM 0 HB3 TRP A 9 -17.772 -0.450 13.721 1.00 54.13 H new ATOM 0 HD1 TRP A 9 -17.432 0.902 17.162 1.00 12.11 H new ATOM 0 HE1 TRP A 9 -16.522 -0.882 18.799 1.00 73.32 H new ATOM 0 HE3 TRP A 9 -15.886 -2.549 13.723 1.00 24.33 H new ATOM 0 HZ2 TRP A 9 -15.316 -3.417 18.601 1.00 50.33 H new ATOM 0 HZ3 TRP A 9 -14.857 -4.637 14.527 1.00 53.14 H new ATOM 0 HH2 TRP A 9 -14.581 -5.065 16.935 1.00 41.05 H new ATOM 110 N THR A 10 -17.175 1.888 11.782 1.00 31.43 N ATOM 111 CA THR A 10 -17.605 2.135 10.412 1.00 13.10 C ATOM 112 C THR A 10 -16.413 2.198 9.464 1.00 20.03 C ATOM 113 O THR A 10 -16.351 1.463 8.478 1.00 11.02 O ATOM 114 CB THR A 10 -18.404 3.448 10.302 1.00 24.23 C ATOM 115 OG1 THR A 10 -19.215 3.627 11.469 1.00 45.12 O ATOM 116 CG2 THR A 10 -19.284 3.443 9.062 1.00 54.51 C ATOM 0 H THR A 10 -17.551 2.544 12.467 1.00 31.43 H new ATOM 0 HA THR A 10 -18.248 1.302 10.128 1.00 13.10 H new ATOM 0 HB THR A 10 -17.696 4.273 10.222 1.00 24.23 H new ATOM 0 HG1 THR A 10 -18.714 4.135 12.141 1.00 45.12 H new ATOM 0 HG21 THR A 10 -19.838 4.380 9.006 1.00 54.51 H new ATOM 0 HG22 THR A 10 -18.661 3.336 8.174 1.00 54.51 H new ATOM 0 HG23 THR A 10 -19.984 2.610 9.116 1.00 54.51 H new ATOM 124 N CYS A 11 -15.467 3.080 9.769 1.00 23.41 N ATOM 125 CA CYS A 11 -14.275 3.239 8.945 1.00 61.24 C ATOM 126 C CYS A 11 -13.559 1.904 8.761 1.00 45.03 C ATOM 127 O CYS A 11 -13.030 1.614 7.687 1.00 52.52 O ATOM 128 CB CYS A 11 -13.324 4.257 9.577 1.00 53.43 C ATOM 129 SG CYS A 11 -13.971 5.960 9.605 1.00 13.15 S ATOM 0 H CYS A 11 -15.503 3.696 10.581 1.00 23.41 H new ATOM 0 HA CYS A 11 -14.587 3.602 7.966 1.00 61.24 H new ATOM 0 HB2 CYS A 11 -13.103 3.947 10.598 1.00 53.43 H new ATOM 0 HB3 CYS A 11 -12.381 4.247 9.030 1.00 53.43 H new ATOM 134 N ILE A 12 -13.546 1.096 9.815 1.00 25.32 N ATOM 135 CA ILE A 12 -12.896 -0.208 9.770 1.00 62.35 C ATOM 136 C ILE A 12 -13.560 -1.118 8.742 1.00 51.24 C ATOM 137 O ILE A 12 -12.985 -1.397 7.684 1.00 55.00 O ATOM 138 CB ILE A 12 -12.925 -0.900 11.145 1.00 24.12 C ATOM 139 CG1 ILE A 12 -11.787 -0.380 12.026 1.00 1.41 C ATOM 140 CG2 ILE A 12 -12.827 -2.409 10.981 1.00 22.42 C ATOM 141 CD1 ILE A 12 -12.018 -0.600 13.505 1.00 53.44 C ATOM 0 H ILE A 12 -13.978 1.321 10.711 1.00 25.32 H new ATOM 0 HA ILE A 12 -11.859 -0.033 9.482 1.00 62.35 H new ATOM 0 HB ILE A 12 -13.872 -0.668 11.632 1.00 24.12 H new ATOM 0 HG12 ILE A 12 -10.859 -0.872 11.734 1.00 1.41 H new ATOM 0 HG13 ILE A 12 -11.654 0.686 11.842 1.00 1.41 H new ATOM 0 HG21 ILE A 12 -12.849 -2.884 11.962 1.00 22.42 H new ATOM 0 HG22 ILE A 12 -13.668 -2.766 10.386 1.00 22.42 H new ATOM 0 HG23 ILE A 12 -11.894 -2.660 10.477 1.00 22.42 H new ATOM 0 HD11 ILE A 12 -11.171 -0.207 14.068 1.00 53.44 H new ATOM 0 HD12 ILE A 12 -12.928 -0.085 13.812 1.00 53.44 H new ATOM 0 HD13 ILE A 12 -12.121 -1.667 13.702 1.00 53.44 H new HETATM 153 N DBU A 13 -14.767 -1.573 9.056 1.00 71.51 N HETATM 154 CA DBU A 13 -15.411 -2.417 8.200 1.00 14.33 C HETATM 155 CB DBU A 13 -15.950 -3.561 8.649 1.00 62.50 C HETATM 156 CG DBU A 13 -15.834 -3.899 10.107 1.00 44.33 C HETATM 157 C DBU A 13 -15.512 -2.053 6.730 1.00 43.25 C HETATM 158 O DBU A 13 -15.395 -2.907 5.851 1.00 13.22 O HETATM 0 HG3 DBU A 13 -14.781 -3.968 10.382 1.00 44.33 H new HETATM 0 HG2 DBU A 13 -16.314 -3.121 10.700 1.00 44.33 H new HETATM 0 HG1 DBU A 13 -16.322 -4.854 10.299 1.00 44.33 H new HETATM 0 HB DBU A 13 -16.465 -4.235 7.965 1.00 62.50 H new HETATM 0 H DBU A 13 -14.692 -1.809 10.045 1.00 71.51 H new ATOM 164 N ALA A 14 -15.763 -0.774 6.467 1.00 64.40 N ATOM 165 CA ALA A 14 -15.917 -0.291 5.100 1.00 21.24 C ATOM 166 C ALA A 14 -14.615 -0.431 4.319 1.00 50.44 C ATOM 167 O ALA A 14 -14.613 -0.873 3.171 1.00 72.41 O ATOM 168 CB ALA A 14 -16.381 1.158 5.102 1.00 31.22 C ATOM 0 H ALA A 14 -15.864 -0.054 7.183 1.00 64.40 H new ATOM 0 HA ALA A 14 -16.673 -0.902 4.607 1.00 21.24 H new ATOM 0 HB1 ALA A 14 -16.492 1.506 4.075 1.00 31.22 H new ATOM 0 HB2 ALA A 14 -17.339 1.232 5.616 1.00 31.22 H new ATOM 0 HB3 ALA A 14 -15.645 1.775 5.617 1.00 31.22 H new ATOM 174 N GLY A 15 -13.508 -0.049 4.948 1.00 1.43 N ATOM 175 CA GLY A 15 -12.215 -0.138 4.296 1.00 61.24 C ATOM 176 C GLY A 15 -11.751 -1.571 4.123 1.00 43.23 C ATOM 177 O GLY A 15 -11.320 -1.965 3.039 1.00 60.11 O ATOM 0 H GLY A 15 -13.484 0.321 5.898 1.00 1.43 H new ATOM 0 HA2 GLY A 15 -12.270 0.343 3.320 1.00 61.24 H new ATOM 0 HA3 GLY A 15 -11.478 0.411 4.881 1.00 61.24 H new ATOM 181 N VAL A 16 -11.837 -2.353 5.194 1.00 5.54 N ATOM 182 CA VAL A 16 -11.421 -3.750 5.157 1.00 53.32 C ATOM 183 C VAL A 16 -12.037 -4.474 3.965 1.00 43.02 C ATOM 184 O VAL A 16 -11.342 -5.192 3.238 1.00 60.11 O ATOM 185 CB VAL A 16 -11.815 -4.487 6.451 1.00 63.14 C ATOM 186 CG1 VAL A 16 -11.592 -5.984 6.301 1.00 64.31 C ATOM 187 CG2 VAL A 16 -11.033 -3.939 7.635 1.00 44.14 C ATOM 0 H VAL A 16 -12.191 -2.043 6.099 1.00 5.54 H new ATOM 0 HA VAL A 16 -10.335 -3.755 5.061 1.00 53.32 H new ATOM 0 HB VAL A 16 -12.876 -4.319 6.637 1.00 63.14 H new ATOM 0 HG11 VAL A 16 -11.876 -6.488 7.225 1.00 64.31 H new ATOM 0 HG12 VAL A 16 -12.201 -6.362 5.479 1.00 64.31 H new ATOM 0 HG13 VAL A 16 -10.540 -6.176 6.091 1.00 64.31 H new ATOM 0 HG21 VAL A 16 -11.324 -4.471 8.541 1.00 44.14 H new ATOM 0 HG22 VAL A 16 -9.966 -4.076 7.461 1.00 44.14 H new ATOM 0 HG23 VAL A 16 -11.248 -2.877 7.753 1.00 44.14 H new HETATM 197 N DBU A 17 -13.336 -4.282 3.770 1.00 51.02 N HETATM 198 CA DBU A 17 -13.964 -4.922 2.743 1.00 44.33 C HETATM 199 CB DBU A 17 -15.071 -5.646 2.967 1.00 70.51 C HETATM 200 CG DBU A 17 -15.609 -5.741 4.365 1.00 51.24 C HETATM 201 C DBU A 17 -13.396 -4.812 1.338 1.00 32.45 C HETATM 202 O DBU A 17 -13.416 -5.770 0.565 1.00 45.11 O HETATM 0 HG3 DBU A 17 -14.856 -6.186 5.015 1.00 51.24 H new HETATM 0 HG2 DBU A 17 -15.858 -4.744 4.728 1.00 51.24 H new HETATM 0 HG1 DBU A 17 -16.505 -6.362 4.369 1.00 51.24 H new HETATM 0 HB DBU A 17 -15.572 -6.158 2.146 1.00 70.51 H new HETATM 0 H DBU A 17 -13.707 -4.352 4.717 1.00 51.02 H new ATOM 208 N VAL A 18 -12.916 -3.620 1.001 1.00 0.30 N ATOM 209 CA VAL A 18 -12.371 -3.363 -0.327 1.00 13.42 C ATOM 210 C VAL A 18 -11.022 -4.049 -0.510 1.00 13.13 C ATOM 211 O VAL A 18 -10.777 -4.710 -1.520 1.00 50.12 O ATOM 212 CB VAL A 18 -12.206 -1.853 -0.583 1.00 2.11 C ATOM 213 CG1 VAL A 18 -11.336 -1.611 -1.807 1.00 5.03 C ATOM 214 CG2 VAL A 18 -13.565 -1.188 -0.745 1.00 25.32 C ATOM 0 H VAL A 18 -12.893 -2.817 1.629 1.00 0.30 H new ATOM 0 HA VAL A 18 -13.082 -3.770 -1.045 1.00 13.42 H new ATOM 0 HB VAL A 18 -11.710 -1.408 0.280 1.00 2.11 H new ATOM 0 HG11 VAL A 18 -11.231 -0.539 -1.972 1.00 5.03 H new ATOM 0 HG12 VAL A 18 -10.352 -2.052 -1.647 1.00 5.03 H new ATOM 0 HG13 VAL A 18 -11.801 -2.069 -2.680 1.00 5.03 H new ATOM 0 HG21 VAL A 18 -13.429 -0.122 -0.925 1.00 25.32 H new ATOM 0 HG22 VAL A 18 -14.090 -1.635 -1.589 1.00 25.32 H new ATOM 0 HG23 VAL A 18 -14.151 -1.331 0.163 1.00 25.32 H new HETATM 224 N DAL A 19 -10.149 -3.890 0.471 1.00 35.41 N HETATM 225 CA DAL A 19 -8.826 -4.489 0.416 1.00 3.22 C HETATM 226 CB DAL A 19 -8.010 -3.849 -0.703 1.00 10.32 C HETATM 227 C DAL A 19 -8.910 -5.998 0.194 1.00 32.34 C HETATM 228 O DAL A 19 -8.276 -6.544 -0.708 1.00 4.31 O HETATM 0 HB3 DAL A 19 -8.514 -4.006 -1.656 1.00 10.32 H new HETATM 0 HB2 DAL A 19 -7.912 -2.780 -0.516 1.00 10.32 H new HETATM 0 HA DAL A 19 -8.336 -4.311 1.373 1.00 3.22 H new ATOM 233 N ALA A 20 -9.698 -6.666 1.031 1.00 71.12 N ATOM 234 CA ALA A 20 -9.867 -8.111 0.932 1.00 11.52 C ATOM 235 C ALA A 20 -10.495 -8.500 -0.402 1.00 13.14 C ATOM 236 O ALA A 20 -10.678 -9.682 -0.691 1.00 63.40 O ATOM 237 CB ALA A 20 -10.715 -8.623 2.087 1.00 52.21 C ATOM 0 H ALA A 20 -10.229 -6.230 1.785 1.00 71.12 H new ATOM 0 HA ALA A 20 -8.881 -8.572 0.987 1.00 11.52 H new ATOM 0 HB1 ALA A 20 -10.833 -9.703 2.001 1.00 52.21 H new ATOM 0 HB2 ALA A 20 -10.225 -8.386 3.031 1.00 52.21 H new ATOM 0 HB3 ALA A 20 -11.695 -8.147 2.058 1.00 52.21 H new ATOM 243 N SER A 21 -10.825 -7.498 -1.210 1.00 52.21 N ATOM 244 CA SER A 21 -11.438 -7.736 -2.512 1.00 4.21 C ATOM 245 C SER A 21 -10.373 -8.001 -3.573 1.00 35.35 C ATOM 246 O SER A 21 -10.472 -8.958 -4.342 1.00 31.11 O ATOM 247 CB SER A 21 -12.295 -6.537 -2.922 1.00 72.25 C ATOM 248 OG SER A 21 -13.080 -6.076 -1.837 1.00 11.14 O ATOM 0 H SER A 21 -10.678 -6.514 -0.986 1.00 52.21 H new ATOM 0 HA SER A 21 -12.074 -8.618 -2.432 1.00 4.21 H new ATOM 0 HB2 SER A 21 -11.652 -5.732 -3.278 1.00 72.25 H new ATOM 0 HB3 SER A 21 -12.944 -6.817 -3.752 1.00 72.25 H new ATOM 0 HG SER A 21 -12.867 -6.596 -1.034 1.00 11.14 H new ATOM 254 N LEU A 22 -9.356 -7.148 -3.607 1.00 53.44 N ATOM 255 CA LEU A 22 -8.272 -7.288 -4.573 1.00 71.32 C ATOM 256 C LEU A 22 -6.927 -7.419 -3.866 1.00 43.34 C ATOM 257 O LEU A 22 -6.143 -8.322 -4.162 1.00 11.45 O ATOM 258 CB LEU A 22 -8.249 -6.088 -5.522 1.00 24.53 C ATOM 259 CG LEU A 22 -9.612 -5.549 -5.955 1.00 11.41 C ATOM 260 CD1 LEU A 22 -9.454 -4.546 -7.087 1.00 61.15 C ATOM 261 CD2 LEU A 22 -10.529 -6.689 -6.374 1.00 3.13 C ATOM 0 H LEU A 22 -9.259 -6.352 -2.977 1.00 53.44 H new ATOM 0 HA LEU A 22 -8.448 -8.196 -5.151 1.00 71.32 H new ATOM 0 HB2 LEU A 22 -7.697 -5.280 -5.041 1.00 24.53 H new ATOM 0 HB3 LEU A 22 -7.691 -6.367 -6.415 1.00 24.53 H new ATOM 0 HG LEU A 22 -10.066 -5.039 -5.105 1.00 11.41 H new ATOM 0 HD11 LEU A 22 -10.435 -4.173 -7.382 1.00 61.15 H new ATOM 0 HD12 LEU A 22 -8.835 -3.714 -6.752 1.00 61.15 H new ATOM 0 HD13 LEU A 22 -8.979 -5.031 -7.939 1.00 61.15 H new ATOM 0 HD21 LEU A 22 -11.495 -6.286 -6.679 1.00 3.13 H new ATOM 0 HD22 LEU A 22 -10.081 -7.228 -7.209 1.00 3.13 H new ATOM 0 HD23 LEU A 22 -10.669 -7.371 -5.535 1.00 3.13 H new ATOM 273 N CYS A 23 -6.666 -6.512 -2.930 1.00 62.53 N ATOM 274 CA CYS A 23 -5.416 -6.526 -2.179 1.00 74.11 C ATOM 275 C CYS A 23 -4.821 -7.930 -2.140 1.00 23.52 C ATOM 276 O CYS A 23 -5.466 -8.895 -1.728 1.00 55.53 O ATOM 277 CB CYS A 23 -5.648 -6.018 -0.755 1.00 21.44 C ATOM 278 SG CYS A 23 -6.310 -4.324 -0.668 1.00 0.53 S ATOM 0 H CYS A 23 -7.304 -5.758 -2.674 1.00 62.53 H new ATOM 0 HA CYS A 23 -4.710 -5.866 -2.683 1.00 74.11 H new ATOM 0 HB2 CYS A 23 -6.338 -6.693 -0.248 1.00 21.44 H new ATOM 0 HB3 CYS A 23 -4.705 -6.057 -0.209 1.00 21.44 H new ATOM 283 N PRO A 24 -3.559 -8.050 -2.578 1.00 24.21 N ATOM 284 CA PRO A 24 -2.847 -9.332 -2.602 1.00 52.32 C ATOM 285 C PRO A 24 -2.974 -10.090 -1.285 1.00 61.24 C ATOM 286 O PRO A 24 -2.806 -9.514 -0.210 1.00 5.12 O ATOM 287 CB PRO A 24 -1.392 -8.925 -2.847 1.00 70.12 C ATOM 288 CG PRO A 24 -1.478 -7.618 -3.557 1.00 73.22 C ATOM 289 CD PRO A 24 -2.729 -6.944 -3.083 1.00 4.53 C ATOM 0 HA PRO A 24 -3.248 -10.007 -3.358 1.00 52.32 H new ATOM 0 HB2 PRO A 24 -0.844 -8.831 -1.909 1.00 70.12 H new ATOM 0 HB3 PRO A 24 -0.869 -9.668 -3.448 1.00 70.12 H new ATOM 0 HG2 PRO A 24 -0.604 -7.004 -3.342 1.00 73.22 H new ATOM 0 HG3 PRO A 24 -1.505 -7.767 -4.636 1.00 73.22 H new ATOM 0 HD2 PRO A 24 -2.518 -6.214 -2.301 1.00 4.53 H new ATOM 0 HD3 PRO A 24 -3.226 -6.409 -3.893 1.00 4.53 H new HETATM 297 N DBB A 25 -3.269 -11.376 -1.378 1.00 11.01 N HETATM 298 CA DBB A 25 -3.427 -12.214 -0.201 1.00 62.12 C HETATM 299 C DBB A 25 -4.883 -12.287 0.218 1.00 54.35 C HETATM 300 O DBB A 25 -5.220 -12.953 1.202 1.00 5.24 O HETATM 301 CB DBB A 25 -2.894 -13.638 -0.464 1.00 24.11 C HETATM 302 CG DBB A 25 -1.416 -13.688 -0.074 1.00 54.33 C HETATM 0 HG3 DBB A 25 -0.857 -12.968 -0.672 1.00 54.33 H new HETATM 0 HG2 DBB A 25 -1.310 -13.443 0.983 1.00 54.33 H new HETATM 0 HG1 DBB A 25 -1.026 -14.690 -0.255 1.00 54.33 H new HETATM 0 HB2 DBB A 25 -3.017 -13.899 -1.515 1.00 24.11 H new HETATM 0 HA DBB A 25 -2.848 -11.763 0.605 1.00 62.12 H new HETATM 309 N DBU A 26 -5.742 -11.589 -0.516 1.00 54.51 N HETATM 310 CA DBU A 26 -7.060 -11.565 -0.168 1.00 11.12 C HETATM 311 CB DBU A 26 -7.583 -10.492 0.445 1.00 12.44 C HETATM 312 CG DBU A 26 -6.697 -9.317 0.741 1.00 64.25 C HETATM 313 C DBU A 26 -7.934 -12.768 -0.475 1.00 51.12 C HETATM 314 O DBU A 26 -8.952 -13.002 0.177 1.00 60.44 O HETATM 0 HG3 DBU A 26 -5.881 -9.631 1.392 1.00 64.25 H new HETATM 0 HG2 DBU A 26 -6.288 -8.926 -0.191 1.00 64.25 H new HETATM 0 HG1 DBU A 26 -7.278 -8.539 1.237 1.00 64.25 H new HETATM 0 HB DBU A 26 -8.637 -10.474 0.724 1.00 12.44 H new ATOM 320 N LYS A 27 -7.545 -13.517 -1.502 1.00 12.25 N ATOM 321 CA LYS A 27 -8.307 -14.684 -1.930 1.00 53.52 C ATOM 322 C LYS A 27 -7.529 -15.969 -1.667 1.00 10.42 C ATOM 323 O LYS A 27 -7.954 -17.056 -2.060 1.00 10.44 O ATOM 324 CB LYS A 27 -8.648 -14.577 -3.418 1.00 72.13 C ATOM 325 CG LYS A 27 -7.430 -14.612 -4.325 1.00 53.13 C ATOM 326 CD LYS A 27 -7.743 -14.048 -5.701 1.00 75.42 C ATOM 327 CE LYS A 27 -8.297 -15.119 -6.629 1.00 54.10 C ATOM 328 NZ LYS A 27 -9.770 -15.279 -6.475 1.00 1.33 N ATOM 0 H LYS A 27 -6.706 -13.336 -2.053 1.00 12.25 H new ATOM 0 HA LYS A 27 -9.231 -14.716 -1.352 1.00 53.52 H new ATOM 0 HB2 LYS A 27 -9.316 -15.395 -3.689 1.00 72.13 H new ATOM 0 HB3 LYS A 27 -9.193 -13.649 -3.591 1.00 72.13 H new ATOM 0 HG2 LYS A 27 -6.621 -14.039 -3.871 1.00 53.13 H new ATOM 0 HG3 LYS A 27 -7.078 -15.639 -4.423 1.00 53.13 H new ATOM 0 HD2 LYS A 27 -8.465 -13.237 -5.607 1.00 75.42 H new ATOM 0 HD3 LYS A 27 -6.839 -13.621 -6.135 1.00 75.42 H new ATOM 0 HE2 LYS A 27 -8.066 -14.859 -7.662 1.00 54.10 H new ATOM 0 HE3 LYS A 27 -7.805 -16.069 -6.422 1.00 54.10 H new ATOM 0 HZ1 LYS A 27 -10.169 -15.682 -7.347 1.00 1.33 H new ATOM 0 HZ2 LYS A 27 -9.968 -15.916 -5.677 1.00 1.33 H new ATOM 0 HZ3 LYS A 27 -10.203 -14.351 -6.293 1.00 1.33 H new ATOM 342 N CYS A 28 -6.388 -15.837 -0.998 1.00 70.54 N ATOM 343 CA CYS A 28 -5.550 -16.988 -0.681 1.00 55.22 C ATOM 344 C CYS A 28 -6.001 -17.647 0.619 1.00 15.12 C ATOM 345 O CYS A 28 -5.268 -17.652 1.609 1.00 72.40 O ATOM 346 CB CYS A 28 -4.085 -16.563 -0.569 1.00 11.42 C ATOM 347 SG CYS A 28 -3.831 -15.002 0.336 1.00 70.01 S ATOM 0 H CYS A 28 -6.023 -14.945 -0.665 1.00 70.54 H new ATOM 0 HA CYS A 28 -5.650 -17.713 -1.489 1.00 55.22 H new ATOM 0 HB2 CYS A 28 -3.525 -17.355 -0.071 1.00 11.42 H new ATOM 0 HB3 CYS A 28 -3.670 -16.461 -1.572 1.00 11.42 H new HETATM 352 N DBB A 29 -7.204 -18.197 0.608 1.00 61.34 N HETATM 353 CA DBB A 29 -7.760 -18.851 1.780 1.00 32.41 C HETATM 354 C DBB A 29 -8.759 -17.948 2.478 1.00 15.31 C HETATM 355 O DBB A 29 -9.668 -18.423 3.159 1.00 60.41 O HETATM 356 CB DBB A 29 -8.446 -20.180 1.397 1.00 45.44 C HETATM 357 CG DBB A 29 -8.338 -21.145 2.577 1.00 62.13 C HETATM 0 HG3 DBB A 29 -7.287 -21.323 2.806 1.00 62.13 H new HETATM 0 HG2 DBB A 29 -8.831 -20.712 3.448 1.00 62.13 H new HETATM 0 HG1 DBB A 29 -8.819 -22.089 2.320 1.00 62.13 H new HETATM 0 HB2 DBB A 29 -7.973 -20.609 0.514 1.00 45.44 H new HETATM 0 HA DBB A 29 -6.935 -19.062 2.461 1.00 32.41 H new ATOM 364 N SER A 30 -8.579 -16.640 2.324 1.00 53.22 N ATOM 365 CA SER A 30 -9.457 -15.667 2.964 1.00 41.45 C ATOM 366 C SER A 30 -10.860 -15.725 2.367 1.00 62.42 C ATOM 367 O SER A 30 -11.839 -15.952 3.077 1.00 33.32 O ATOM 368 CB SER A 30 -8.885 -14.256 2.813 1.00 42.35 C ATOM 369 OG SER A 30 -7.778 -14.246 1.927 1.00 32.24 O ATOM 0 H SER A 30 -7.833 -16.230 1.762 1.00 53.22 H new ATOM 0 HA SER A 30 -9.521 -15.915 4.024 1.00 41.45 H new ATOM 0 HB2 SER A 30 -9.659 -13.585 2.441 1.00 42.35 H new ATOM 0 HB3 SER A 30 -8.578 -13.879 3.788 1.00 42.35 H new ATOM 0 HG SER A 30 -7.156 -13.535 2.188 1.00 32.24 H new ATOM 375 N ARG A 31 -10.948 -15.519 1.057 1.00 62.11 N ATOM 376 CA ARG A 31 -12.230 -15.547 0.364 1.00 70.05 C ATOM 377 C ARG A 31 -12.241 -16.626 -0.715 1.00 73.13 C ATOM 378 O ARG A 31 -12.729 -16.405 -1.824 1.00 61.33 O ATOM 379 CB ARG A 31 -12.526 -14.183 -0.262 1.00 3.52 C ATOM 380 CG ARG A 31 -11.606 -13.831 -1.420 1.00 21.03 C ATOM 381 CD ARG A 31 -12.323 -12.994 -2.467 1.00 15.33 C ATOM 382 NE ARG A 31 -13.223 -13.799 -3.289 1.00 10.42 N ATOM 383 CZ ARG A 31 -14.149 -13.281 -4.088 1.00 40.32 C ATOM 384 NH1 ARG A 31 -14.296 -11.966 -4.173 1.00 51.20 N ATOM 385 NH2 ARG A 31 -14.930 -14.079 -4.805 1.00 43.23 N ATOM 0 H ARG A 31 -10.147 -15.331 0.454 1.00 62.11 H new ATOM 0 HA ARG A 31 -13.004 -15.779 1.095 1.00 70.05 H new ATOM 0 HB2 ARG A 31 -13.558 -14.170 -0.612 1.00 3.52 H new ATOM 0 HB3 ARG A 31 -12.440 -13.414 0.506 1.00 3.52 H new ATOM 0 HG2 ARG A 31 -10.741 -13.284 -1.045 1.00 21.03 H new ATOM 0 HG3 ARG A 31 -11.230 -14.746 -1.879 1.00 21.03 H new ATOM 0 HD2 ARG A 31 -12.891 -12.205 -1.974 1.00 15.33 H new ATOM 0 HD3 ARG A 31 -11.588 -12.505 -3.106 1.00 15.33 H new ATOM 0 HE ARG A 31 -13.136 -14.814 -3.247 1.00 10.42 H new ATOM 0 HH11 ARG A 31 -13.697 -11.349 -3.624 1.00 51.20 H new ATOM 0 HH12 ARG A 31 -15.008 -11.571 -4.787 1.00 51.20 H new ATOM 0 HH21 ARG A 31 -14.819 -15.091 -4.743 1.00 43.23 H new ATOM 0 HH22 ARG A 31 -15.641 -13.680 -5.418 1.00 43.23 H new ATOM 399 N CYS A 32 -11.700 -17.793 -0.383 1.00 34.41 N ATOM 400 CA CYS A 32 -11.647 -18.907 -1.322 1.00 63.02 C ATOM 401 C CYS A 32 -12.960 -19.684 -1.320 1.00 21.41 C ATOM 402 O CYS A 32 -13.381 -20.213 -2.349 1.00 21.11 O ATOM 403 CB CYS A 32 -10.487 -19.842 -0.972 1.00 14.24 C ATOM 404 SG CYS A 32 -10.177 -20.003 0.816 1.00 3.22 S ATOM 0 H CYS A 32 -11.292 -17.992 0.530 1.00 34.41 H new ATOM 0 HA CYS A 32 -11.488 -18.500 -2.321 1.00 63.02 H new ATOM 0 HB2 CYS A 32 -10.693 -20.830 -1.385 1.00 14.24 H new ATOM 0 HB3 CYS A 32 -9.581 -19.477 -1.456 1.00 14.24 H new TER 409 CYS A 32