USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, 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 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= -0.776 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -101:sc= 0.31 USER MOD ----------------------------------------------------------------- HETATM 1 C4 2KT A 1 -21.287 -1.519 13.942 1.00 23.41 C HETATM 2 C3 2KT A 1 -20.208 -1.022 14.444 1.00 61.41 C HETATM 3 C2 2KT A 1 -20.351 -0.537 15.611 1.00 12.13 C HETATM 4 O3 2KT A 1 -19.752 -1.008 16.581 1.00 32.04 O HETATM 5 C1 2KT A 1 -21.167 0.508 15.807 1.00 65.10 C HETATM 6 O1 2KT A 1 -21.805 0.929 14.837 1.00 71.35 O HETATM 0 H43 2KT A 1 -21.648 -2.325 14.581 1.00 23.41 H new HETATM 0 H42 2KT A 1 -22.048 -0.742 13.874 1.00 23.41 H new HETATM 0 H41 2KT A 1 -21.078 -1.911 12.946 1.00 23.41 H new HETATM 0 H32 2KT A 1 -19.444 -1.799 14.477 1.00 61.41 H new HETATM 0 H31 2KT A 1 -19.839 -0.240 13.781 1.00 61.41 H new HETATM 12 N DBU A 2 -21.252 1.041 17.020 1.00 21.44 N HETATM 13 CA DBU A 2 -22.102 2.084 17.238 1.00 23.04 C HETATM 14 CB DBU A 2 -23.331 1.869 17.732 1.00 53.00 C HETATM 15 CG DBU A 2 -23.756 0.463 18.042 1.00 53.51 C HETATM 16 C DBU A 2 -21.648 3.496 16.913 1.00 24.10 C HETATM 17 O DBU A 2 -21.299 3.825 15.779 1.00 61.20 O HETATM 0 HG3 DBU A 2 -23.719 -0.137 17.133 1.00 53.51 H new HETATM 0 HG2 DBU A 2 -23.084 0.036 18.787 1.00 53.51 H new HETATM 0 HG1 DBU A 2 -24.774 0.468 18.432 1.00 53.51 H new HETATM 0 HB DBU A 2 -24.011 2.703 17.906 1.00 53.00 H new ATOM 23 N PRO A 3 -21.682 4.368 17.931 1.00 15.33 N ATOM 24 CA PRO A 3 -21.310 5.778 17.779 1.00 21.11 C ATOM 25 C PRO A 3 -19.814 5.960 17.546 1.00 51.23 C ATOM 26 O PRO A 3 -19.140 6.665 18.297 1.00 75.50 O ATOM 27 CB PRO A 3 -21.722 6.400 19.116 1.00 53.05 C ATOM 28 CG PRO A 3 -21.689 5.270 20.086 1.00 45.12 C ATOM 29 CD PRO A 3 -22.088 4.046 19.310 1.00 61.33 C ATOM 0 HA PRO A 3 -21.791 6.236 16.914 1.00 21.11 H new ATOM 0 HB2 PRO A 3 -21.037 7.195 19.411 1.00 53.05 H new ATOM 0 HB3 PRO A 3 -22.717 6.842 19.057 1.00 53.05 H new ATOM 0 HG2 PRO A 3 -20.694 5.153 20.515 1.00 45.12 H new ATOM 0 HG3 PRO A 3 -22.374 5.447 20.915 1.00 45.12 H new ATOM 0 HD2 PRO A 3 -21.583 3.154 19.680 1.00 61.33 H new ATOM 0 HD3 PRO A 3 -23.159 3.858 19.380 1.00 61.33 H new ATOM 37 N ALA A 4 -19.301 5.321 16.499 1.00 10.33 N ATOM 38 CA ALA A 4 -17.885 5.415 16.166 1.00 52.51 C ATOM 39 C ALA A 4 -17.602 6.649 15.315 1.00 14.12 C ATOM 40 O ALA A 4 -17.201 6.532 14.152 1.00 12.04 O ATOM 41 CB ALA A 4 -17.429 4.157 15.443 1.00 45.25 C ATOM 0 H ALA A 4 -19.845 4.733 15.867 1.00 10.33 H new ATOM 0 HA ALA A 4 -17.324 5.510 17.095 1.00 52.51 H new ATOM 0 HB1 ALA A 4 -16.370 4.241 15.200 1.00 45.25 H new ATOM 0 HB2 ALA A 4 -17.587 3.291 16.085 1.00 45.25 H new ATOM 0 HB3 ALA A 4 -18.003 4.037 14.524 1.00 45.25 H new HETATM 47 N DBU A 5 -17.813 7.824 15.897 1.00 21.13 N HETATM 48 CA DBU A 5 -17.613 8.971 15.188 1.00 34.14 C HETATM 49 CB DBU A 5 -18.601 9.871 15.057 1.00 61.42 C HETATM 50 CG DBU A 5 -19.927 9.596 15.703 1.00 32.01 C HETATM 51 C DBU A 5 -16.263 9.222 14.542 1.00 43.42 C HETATM 52 O DBU A 5 -16.024 8.833 13.394 1.00 62.50 O HETATM 0 HG3 DBU A 5 -20.344 8.673 15.300 1.00 32.01 H new HETATM 0 HG2 DBU A 5 -19.793 9.493 16.780 1.00 32.01 H new HETATM 0 HG1 DBU A 5 -20.609 10.421 15.499 1.00 32.01 H new HETATM 0 HB DBU A 5 -18.442 10.788 14.490 1.00 61.42 H new HETATM 58 N DBU A 6 -15.391 9.906 15.274 1.00 21.43 N HETATM 59 CA DBU A 6 -14.178 10.232 14.745 1.00 23.42 C HETATM 60 CB DBU A 6 -13.551 11.358 15.121 1.00 32.32 C HETATM 61 CG DBU A 6 -14.205 12.252 16.134 1.00 71.51 C HETATM 62 C DBU A 6 -13.540 9.311 13.720 1.00 42.12 C HETATM 63 O DBU A 6 -12.880 9.755 12.779 1.00 53.45 O HETATM 0 HG3 DBU A 6 -15.168 12.591 15.752 1.00 71.51 H new HETATM 0 HG2 DBU A 6 -14.356 11.701 17.062 1.00 71.51 H new HETATM 0 HG1 DBU A 6 -13.566 13.115 16.324 1.00 71.51 H new HETATM 0 HB DBU A 6 -12.581 11.619 14.697 1.00 32.32 H new HETATM 0 H DBU A 6 -15.829 10.519 15.961 1.00 21.43 H new HETATM 69 N DAL A 7 -13.712 8.016 13.924 1.00 14.14 N HETATM 70 CA DAL A 7 -13.122 7.021 13.044 1.00 75.00 C HETATM 71 CB DAL A 7 -14.059 6.740 11.873 1.00 43.12 C HETATM 72 C DAL A 7 -12.831 5.722 13.794 1.00 11.25 C HETATM 73 O DAL A 7 -11.665 5.369 13.996 1.00 2.14 O HETATM 0 HB3 DAL A 7 -15.011 6.366 12.250 1.00 43.12 H new HETATM 0 HB2 DAL A 7 -14.227 7.660 11.313 1.00 43.12 H new HETATM 0 HA DAL A 7 -12.179 7.419 12.670 1.00 75.00 H new HETATM 78 N DHA A 8 -13.895 5.032 14.200 1.00 3.32 N HETATM 79 CA DHA A 8 -13.757 3.853 14.885 1.00 73.20 C HETATM 80 CB DHA A 8 -13.317 3.860 16.149 1.00 61.33 C HETATM 81 C DHA A 8 -14.047 2.627 14.246 1.00 44.12 C HETATM 82 O DHA A 8 -13.435 2.269 13.239 1.00 3.24 O HETATM 0 HB2 DHA A 8 -13.208 2.922 16.693 1.00 61.33 H new HETATM 0 HB1 DHA A 8 -13.068 4.804 16.634 1.00 61.33 H new ATOM 86 N TRP A 9 -15.071 1.948 14.749 1.00 11.42 N ATOM 87 CA TRP A 9 -15.547 0.715 14.133 1.00 23.45 C ATOM 88 C TRP A 9 -15.962 0.954 12.686 1.00 31.51 C ATOM 89 O TRP A 9 -15.775 0.093 11.825 1.00 33.13 O ATOM 90 CB TRP A 9 -16.723 0.145 14.927 1.00 34.14 C ATOM 91 CG TRP A 9 -16.339 -0.344 16.291 1.00 1.52 C ATOM 92 CD1 TRP A 9 -16.728 0.182 17.490 1.00 54.10 C ATOM 93 CD2 TRP A 9 -15.488 -1.454 16.595 1.00 3.13 C ATOM 94 NE1 TRP A 9 -16.171 -0.535 18.521 1.00 5.31 N ATOM 95 CE2 TRP A 9 -15.406 -1.544 17.999 1.00 60.03 C ATOM 96 CE3 TRP A 9 -14.789 -2.382 15.819 1.00 5.00 C ATOM 97 CZ2 TRP A 9 -14.652 -2.524 18.639 1.00 71.23 C ATOM 98 CZ3 TRP A 9 -14.041 -3.354 16.456 1.00 44.13 C ATOM 99 CH2 TRP A 9 -13.978 -3.420 17.854 1.00 44.30 C ATOM 0 H TRP A 9 -15.588 2.230 15.582 1.00 11.42 H new ATOM 0 HA TRP A 9 -14.729 -0.005 14.142 1.00 23.45 H new ATOM 0 HB2 TRP A 9 -17.490 0.913 15.027 1.00 34.14 H new ATOM 0 HB3 TRP A 9 -17.166 -0.678 14.366 1.00 34.14 H new ATOM 0 HD1 TRP A 9 -17.378 1.036 17.610 1.00 54.10 H new ATOM 0 HE1 TRP A 9 -16.305 -0.346 19.514 1.00 5.31 H new ATOM 0 HE3 TRP A 9 -14.832 -2.341 14.741 1.00 5.00 H new ATOM 0 HZ2 TRP A 9 -14.601 -2.575 19.717 1.00 71.23 H new ATOM 0 HZ3 TRP A 9 -13.495 -4.075 15.866 1.00 44.13 H new ATOM 0 HH2 TRP A 9 -13.386 -4.193 18.321 1.00 44.30 H new ATOM 110 N THR A 10 -16.527 2.128 12.423 1.00 42.01 N ATOM 111 CA THR A 10 -16.969 2.479 11.080 1.00 55.44 C ATOM 112 C THR A 10 -15.796 2.524 10.108 1.00 3.20 C ATOM 113 O THR A 10 -15.788 1.824 9.095 1.00 23.12 O ATOM 114 CB THR A 10 -17.687 3.842 11.063 1.00 12.21 C ATOM 115 OG1 THR A 10 -18.404 4.033 12.288 1.00 51.22 O ATOM 116 CG2 THR A 10 -18.648 3.934 9.887 1.00 32.54 C ATOM 0 H THR A 10 -16.689 2.852 13.123 1.00 42.01 H new ATOM 0 HA THR A 10 -17.668 1.704 10.766 1.00 55.44 H new ATOM 0 HB THR A 10 -16.934 4.623 10.957 1.00 12.21 H new ATOM 0 HG1 THR A 10 -18.856 4.902 12.270 1.00 51.22 H new ATOM 0 HG21 THR A 10 -19.143 4.905 9.897 1.00 32.54 H new ATOM 0 HG22 THR A 10 -18.095 3.818 8.955 1.00 32.54 H new ATOM 0 HG23 THR A 10 -19.396 3.145 9.966 1.00 32.54 H new ATOM 124 N CYS A 11 -14.805 3.351 10.423 1.00 45.44 N ATOM 125 CA CYS A 11 -13.624 3.488 9.578 1.00 73.23 C ATOM 126 C CYS A 11 -12.974 2.130 9.328 1.00 0.03 C ATOM 127 O CYS A 11 -12.472 1.862 8.236 1.00 1.23 O ATOM 128 CB CYS A 11 -12.615 4.438 10.225 1.00 21.12 C ATOM 129 SG CYS A 11 -13.207 6.153 10.388 1.00 23.02 S ATOM 0 H CYS A 11 -14.796 3.937 11.258 1.00 45.44 H new ATOM 0 HA CYS A 11 -13.939 3.902 8.620 1.00 73.23 H new ATOM 0 HB2 CYS A 11 -12.357 4.058 11.214 1.00 21.12 H new ATOM 0 HB3 CYS A 11 -11.699 4.436 9.634 1.00 21.12 H new ATOM 134 N ILE A 12 -12.988 1.278 10.348 1.00 65.24 N ATOM 135 CA ILE A 12 -12.401 -0.052 10.239 1.00 62.14 C ATOM 136 C ILE A 12 -13.119 -0.885 9.183 1.00 73.14 C ATOM 137 O ILE A 12 -12.569 -1.150 8.109 1.00 62.14 O ATOM 138 CB ILE A 12 -12.446 -0.800 11.584 1.00 12.54 C ATOM 139 CG1 ILE A 12 -11.329 -0.305 12.505 1.00 0.13 C ATOM 140 CG2 ILE A 12 -12.331 -2.300 11.361 1.00 3.00 C ATOM 141 CD1 ILE A 12 -11.664 -0.418 13.976 1.00 0.41 C ATOM 0 H ILE A 12 -13.399 1.485 11.258 1.00 65.24 H new ATOM 0 HA ILE A 12 -11.361 0.086 9.944 1.00 62.14 H new ATOM 0 HB ILE A 12 -13.404 -0.597 12.064 1.00 12.54 H new ATOM 0 HG12 ILE A 12 -10.423 -0.875 12.302 1.00 0.13 H new ATOM 0 HG13 ILE A 12 -11.110 0.736 12.270 1.00 0.13 H new ATOM 0 HG21 ILE A 12 -12.364 -2.814 12.321 1.00 3.00 H new ATOM 0 HG22 ILE A 12 -13.159 -2.640 10.738 1.00 3.00 H new ATOM 0 HG23 ILE A 12 -11.387 -2.523 10.863 1.00 3.00 H new ATOM 0 HD11 ILE A 12 -10.827 -0.049 14.569 1.00 0.41 H new ATOM 0 HD12 ILE A 12 -12.552 0.175 14.193 1.00 0.41 H new ATOM 0 HD13 ILE A 12 -11.854 -1.462 14.227 1.00 0.41 H new HETATM 153 N DBU A 13 -14.345 -1.292 9.492 1.00 50.23 N HETATM 154 CA DBU A 13 -15.039 -2.067 8.610 1.00 3.53 C HETATM 155 CB DBU A 13 -15.618 -3.207 9.016 1.00 72.31 C HETATM 156 CG DBU A 13 -15.493 -3.617 10.454 1.00 2.53 C HETATM 157 C DBU A 13 -15.147 -1.631 7.160 1.00 53.23 C HETATM 158 O DBU A 13 -15.094 -2.449 6.242 1.00 41.32 O HETATM 0 HG3 DBU A 13 -14.440 -3.742 10.707 1.00 2.53 H new HETATM 0 HG2 DBU A 13 -15.930 -2.848 11.091 1.00 2.53 H new HETATM 0 HG1 DBU A 13 -16.018 -4.559 10.611 1.00 2.53 H new HETATM 0 HB DBU A 13 -16.172 -3.827 8.311 1.00 72.31 H new HETATM 0 H DBU A 13 -14.263 -1.578 10.468 1.00 50.23 H new ATOM 164 N ALA A 14 -15.334 -0.330 6.960 1.00 20.21 N ATOM 165 CA ALA A 14 -15.488 0.223 5.620 1.00 30.42 C ATOM 166 C ALA A 14 -14.208 0.059 4.808 1.00 23.12 C ATOM 167 O ALA A 14 -14.247 -0.323 3.639 1.00 22.04 O ATOM 168 CB ALA A 14 -15.883 1.690 5.697 1.00 43.01 C ATOM 0 H ALA A 14 -15.382 0.360 7.709 1.00 20.21 H new ATOM 0 HA ALA A 14 -16.280 -0.329 5.115 1.00 30.42 H new ATOM 0 HB1 ALA A 14 -15.995 2.090 4.689 1.00 43.01 H new ATOM 0 HB2 ALA A 14 -16.828 1.785 6.232 1.00 43.01 H new ATOM 0 HB3 ALA A 14 -15.110 2.248 6.225 1.00 43.01 H new ATOM 174 N GLY A 15 -13.073 0.351 5.436 1.00 45.30 N ATOM 175 CA GLY A 15 -11.796 0.231 4.756 1.00 73.13 C ATOM 176 C GLY A 15 -11.405 -1.212 4.509 1.00 61.44 C ATOM 177 O GLY A 15 -11.009 -1.575 3.401 1.00 71.13 O ATOM 0 H GLY A 15 -13.015 0.669 6.404 1.00 45.30 H new ATOM 0 HA2 GLY A 15 -11.844 0.759 3.804 1.00 73.13 H new ATOM 0 HA3 GLY A 15 -11.023 0.717 5.352 1.00 73.13 H new ATOM 181 N VAL A 16 -11.514 -2.039 5.544 1.00 64.11 N ATOM 182 CA VAL A 16 -11.167 -3.451 5.434 1.00 34.24 C ATOM 183 C VAL A 16 -11.842 -4.090 4.225 1.00 24.15 C ATOM 184 O VAL A 16 -11.200 -4.813 3.456 1.00 24.44 O ATOM 185 CB VAL A 16 -11.569 -4.228 6.702 1.00 13.55 C ATOM 186 CG1 VAL A 16 -11.415 -5.725 6.484 1.00 44.25 C ATOM 187 CG2 VAL A 16 -10.743 -3.766 7.893 1.00 23.34 C ATOM 0 H VAL A 16 -11.840 -1.756 6.468 1.00 64.11 H new ATOM 0 HA VAL A 16 -10.085 -3.503 5.312 1.00 34.24 H new ATOM 0 HB VAL A 16 -12.618 -4.024 6.915 1.00 13.55 H new ATOM 0 HG11 VAL A 16 -11.704 -6.256 7.391 1.00 44.25 H new ATOM 0 HG12 VAL A 16 -12.054 -6.040 5.659 1.00 44.25 H new ATOM 0 HG13 VAL A 16 -10.376 -5.953 6.245 1.00 44.25 H new ATOM 0 HG21 VAL A 16 -11.040 -4.325 8.780 1.00 23.34 H new ATOM 0 HG22 VAL A 16 -9.686 -3.939 7.692 1.00 23.34 H new ATOM 0 HG23 VAL A 16 -10.911 -2.702 8.061 1.00 23.34 H new HETATM 197 N DBU A 17 -13.132 -3.820 4.064 1.00 63.24 N HETATM 198 CA DBU A 17 -13.811 -4.381 3.023 1.00 24.11 C HETATM 199 CB DBU A 17 -14.946 -5.063 3.240 1.00 55.24 C HETATM 200 CG DBU A 17 -15.459 -5.197 4.644 1.00 50.13 C HETATM 201 C DBU A 17 -13.268 -4.233 1.613 1.00 71.14 C HETATM 202 O DBU A 17 -13.358 -5.148 0.794 1.00 63.20 O HETATM 0 HG3 DBU A 17 -14.714 -5.706 5.256 1.00 50.13 H new HETATM 0 HG2 DBU A 17 -15.653 -4.207 5.056 1.00 50.13 H new HETATM 0 HG1 DBU A 17 -16.383 -5.776 4.640 1.00 50.13 H new HETATM 0 HB DBU A 17 -15.488 -5.513 2.408 1.00 55.24 H new HETATM 0 H DBU A 17 -13.486 -3.917 5.016 1.00 63.24 H new ATOM 208 N VAL A 18 -12.729 -3.053 1.322 1.00 32.21 N ATOM 209 CA VAL A 18 -12.200 -2.760 -0.004 1.00 65.43 C ATOM 210 C VAL A 18 -10.899 -3.515 -0.256 1.00 1.04 C ATOM 211 O VAL A 18 -10.694 -4.091 -1.326 1.00 14.24 O ATOM 212 CB VAL A 18 -11.949 -1.252 -0.188 1.00 43.21 C ATOM 213 CG1 VAL A 18 -11.082 -1.000 -1.412 1.00 42.33 C ATOM 214 CG2 VAL A 18 -13.268 -0.502 -0.295 1.00 60.03 C ATOM 0 H VAL A 18 -12.647 -2.284 1.988 1.00 32.21 H new ATOM 0 HA VAL A 18 -12.951 -3.086 -0.723 1.00 65.43 H new ATOM 0 HB VAL A 18 -11.416 -0.881 0.687 1.00 43.21 H new ATOM 0 HG11 VAL A 18 -10.916 0.071 -1.526 1.00 42.33 H new ATOM 0 HG12 VAL A 18 -10.124 -1.505 -1.289 1.00 42.33 H new ATOM 0 HG13 VAL A 18 -11.584 -1.385 -2.299 1.00 42.33 H new ATOM 0 HG21 VAL A 18 -13.072 0.562 -0.425 1.00 60.03 H new ATOM 0 HG22 VAL A 18 -13.830 -0.874 -1.152 1.00 60.03 H new ATOM 0 HG23 VAL A 18 -13.849 -0.656 0.614 1.00 60.03 H new HETATM 224 N DAL A 19 -10.021 -3.510 0.734 1.00 74.53 N HETATM 225 CA DAL A 19 -8.741 -4.188 0.618 1.00 24.44 C HETATM 226 CB DAL A 19 -7.912 -3.552 -0.494 1.00 31.45 C HETATM 227 C DAL A 19 -8.927 -5.678 0.335 1.00 73.31 C HETATM 228 O DAL A 19 -8.361 -6.220 -0.614 1.00 3.41 O HETATM 0 HB3 DAL A 19 -8.448 -3.634 -1.440 1.00 31.45 H new HETATM 0 HB2 DAL A 19 -7.741 -2.500 -0.264 1.00 31.45 H new HETATM 0 HA DAL A 19 -8.218 -4.083 1.568 1.00 24.44 H new ATOM 233 N ALA A 20 -9.725 -6.334 1.171 1.00 30.33 N ATOM 234 CA ALA A 20 -9.988 -7.760 1.017 1.00 44.33 C ATOM 235 C ALA A 20 -10.720 -8.044 -0.290 1.00 32.50 C ATOM 236 O ALA A 20 -10.997 -9.198 -0.619 1.00 0.11 O ATOM 237 CB ALA A 20 -10.792 -8.279 2.199 1.00 21.41 C ATOM 0 H ALA A 20 -10.201 -5.901 1.962 1.00 30.33 H new ATOM 0 HA ALA A 20 -9.031 -8.280 0.987 1.00 44.33 H new ATOM 0 HB1 ALA A 20 -10.981 -9.345 2.071 1.00 21.41 H new ATOM 0 HB2 ALA A 20 -10.231 -8.118 3.119 1.00 21.41 H new ATOM 0 HB3 ALA A 20 -11.741 -7.746 2.255 1.00 21.41 H new ATOM 243 N SER A 21 -11.032 -6.986 -1.031 1.00 12.00 N ATOM 244 CA SER A 21 -11.737 -7.122 -2.300 1.00 71.42 C ATOM 245 C SER A 21 -10.758 -7.388 -3.440 1.00 1.33 C ATOM 246 O SER A 21 -10.968 -8.284 -4.258 1.00 64.01 O ATOM 247 CB SER A 21 -12.550 -5.860 -2.595 1.00 21.15 C ATOM 248 OG SER A 21 -13.910 -6.175 -2.840 1.00 3.33 O ATOM 0 H SER A 21 -10.808 -6.025 -0.774 1.00 12.00 H new ATOM 0 HA SER A 21 -12.415 -7.972 -2.221 1.00 71.42 H new ATOM 0 HB2 SER A 21 -12.479 -5.173 -1.752 1.00 21.15 H new ATOM 0 HB3 SER A 21 -12.131 -5.347 -3.461 1.00 21.15 H new ATOM 0 HG SER A 21 -14.408 -5.352 -3.024 1.00 3.33 H new ATOM 254 N LEU A 22 -9.688 -6.602 -3.486 1.00 63.13 N ATOM 255 CA LEU A 22 -8.674 -6.751 -4.525 1.00 53.41 C ATOM 256 C LEU A 22 -7.304 -7.024 -3.914 1.00 21.12 C ATOM 257 O LEU A 22 -6.603 -7.950 -4.324 1.00 2.23 O ATOM 258 CB LEU A 22 -8.616 -5.492 -5.392 1.00 55.05 C ATOM 259 CG LEU A 22 -9.956 -4.815 -5.683 1.00 54.02 C ATOM 260 CD1 LEU A 22 -9.759 -3.605 -6.583 1.00 0.11 C ATOM 261 CD2 LEU A 22 -10.926 -5.801 -6.318 1.00 23.50 C ATOM 0 H LEU A 22 -9.500 -5.856 -2.817 1.00 63.13 H new ATOM 0 HA LEU A 22 -8.950 -7.602 -5.148 1.00 53.41 H new ATOM 0 HB2 LEU A 22 -7.965 -4.768 -4.903 1.00 55.05 H new ATOM 0 HB3 LEU A 22 -8.148 -5.751 -6.342 1.00 55.05 H new ATOM 0 HG LEU A 22 -10.381 -4.475 -4.739 1.00 54.02 H new ATOM 0 HD11 LEU A 22 -10.723 -3.136 -6.779 1.00 0.11 H new ATOM 0 HD12 LEU A 22 -9.101 -2.889 -6.091 1.00 0.11 H new ATOM 0 HD13 LEU A 22 -9.311 -3.921 -7.525 1.00 0.11 H new ATOM 0 HD21 LEU A 22 -11.874 -5.301 -6.518 1.00 23.50 H new ATOM 0 HD22 LEU A 22 -10.507 -6.172 -7.253 1.00 23.50 H new ATOM 0 HD23 LEU A 22 -11.093 -6.637 -5.638 1.00 23.50 H new ATOM 273 N CYS A 23 -6.929 -6.214 -2.929 1.00 64.24 N ATOM 274 CA CYS A 23 -5.643 -6.369 -2.259 1.00 52.13 C ATOM 275 C CYS A 23 -5.166 -7.817 -2.325 1.00 50.14 C ATOM 276 O CYS A 23 -5.854 -8.743 -1.896 1.00 25.51 O ATOM 277 CB CYS A 23 -5.748 -5.921 -0.800 1.00 70.11 C ATOM 278 SG CYS A 23 -6.281 -4.192 -0.589 1.00 44.24 S ATOM 0 H CYS A 23 -7.498 -5.444 -2.577 1.00 64.24 H new ATOM 0 HA CYS A 23 -4.915 -5.742 -2.774 1.00 52.13 H new ATOM 0 HB2 CYS A 23 -6.451 -6.572 -0.281 1.00 70.11 H new ATOM 0 HB3 CYS A 23 -4.778 -6.052 -0.320 1.00 70.11 H new ATOM 283 N PRO A 24 -3.960 -8.018 -2.876 1.00 44.42 N ATOM 284 CA PRO A 24 -3.363 -9.350 -3.011 1.00 43.41 C ATOM 285 C PRO A 24 -3.442 -10.154 -1.718 1.00 44.10 C ATOM 286 O PRO A 24 -3.152 -9.637 -0.638 1.00 13.10 O ATOM 287 CB PRO A 24 -1.904 -9.050 -3.367 1.00 33.53 C ATOM 288 CG PRO A 24 -1.940 -7.710 -4.016 1.00 70.33 C ATOM 289 CD PRO A 24 -3.085 -6.959 -3.409 1.00 71.52 C ATOM 0 HA PRO A 24 -3.881 -9.956 -3.754 1.00 43.41 H new ATOM 0 HB2 PRO A 24 -1.273 -9.042 -2.478 1.00 33.53 H new ATOM 0 HB3 PRO A 24 -1.497 -9.805 -4.040 1.00 33.53 H new ATOM 0 HG2 PRO A 24 -1.002 -7.179 -3.855 1.00 70.33 H new ATOM 0 HG3 PRO A 24 -2.071 -7.807 -5.094 1.00 70.33 H new ATOM 0 HD2 PRO A 24 -2.748 -6.285 -2.621 1.00 71.52 H new ATOM 0 HD3 PRO A 24 -3.601 -6.350 -4.151 1.00 71.52 H new HETATM 297 N DBB A 25 -3.832 -11.412 -1.835 1.00 63.14 N HETATM 298 CA DBB A 25 -3.958 -12.288 -0.682 1.00 44.24 C HETATM 299 C DBB A 25 -5.379 -12.278 -0.151 1.00 3.33 C HETATM 300 O DBB A 25 -5.688 -12.974 0.822 1.00 75.44 O HETATM 301 CB DBB A 25 -3.551 -13.732 -1.041 1.00 63.41 C HETATM 302 CG DBB A 25 -2.055 -13.901 -0.775 1.00 10.55 C HETATM 0 HG3 DBB A 25 -1.494 -13.196 -1.388 1.00 10.55 H new HETATM 0 HG2 DBB A 25 -1.849 -13.710 0.278 1.00 10.55 H new HETATM 0 HG1 DBB A 25 -1.754 -14.918 -1.025 1.00 10.55 H new HETATM 0 HB2 DBB A 25 -3.774 -13.938 -2.088 1.00 63.41 H new HETATM 0 HA DBB A 25 -3.287 -11.914 0.091 1.00 44.24 H new HETATM 309 N DBU A 26 -6.235 -11.476 -0.774 1.00 22.43 N HETATM 310 CA DBU A 26 -7.516 -11.377 -0.318 1.00 42.44 C HETATM 311 CB DBU A 26 -7.915 -10.289 0.359 1.00 1.22 C HETATM 312 CG DBU A 26 -6.931 -9.183 0.607 1.00 63.24 C HETATM 313 C DBU A 26 -8.490 -12.511 -0.580 1.00 34.33 C HETATM 314 O DBU A 26 -9.405 -12.763 0.205 1.00 2.24 O HETATM 0 HG3 DBU A 26 -6.089 -9.568 1.182 1.00 63.24 H new HETATM 0 HG2 DBU A 26 -6.573 -8.794 -0.346 1.00 63.24 H new HETATM 0 HG1 DBU A 26 -7.416 -8.383 1.166 1.00 63.24 H new HETATM 0 HB DBU A 26 -8.939 -10.210 0.724 1.00 1.22 H new ATOM 320 N LYS A 27 -8.307 -13.180 -1.713 1.00 55.34 N ATOM 321 CA LYS A 27 -9.189 -14.272 -2.109 1.00 3.10 C ATOM 322 C LYS A 27 -8.510 -15.622 -1.900 1.00 44.34 C ATOM 323 O LYS A 27 -9.078 -16.669 -2.211 1.00 14.13 O ATOM 324 CB LYS A 27 -9.600 -14.117 -3.575 1.00 32.22 C ATOM 325 CG LYS A 27 -8.432 -14.176 -4.544 1.00 32.50 C ATOM 326 CD LYS A 27 -8.181 -15.595 -5.028 1.00 50.45 C ATOM 327 CE LYS A 27 -9.387 -16.152 -5.769 1.00 22.40 C ATOM 328 NZ LYS A 27 -8.997 -17.198 -6.756 1.00 11.55 N ATOM 0 H LYS A 27 -7.555 -12.985 -2.374 1.00 55.34 H new ATOM 0 HA LYS A 27 -10.080 -14.232 -1.482 1.00 3.10 H new ATOM 0 HB2 LYS A 27 -10.312 -14.902 -3.829 1.00 32.22 H new ATOM 0 HB3 LYS A 27 -10.117 -13.166 -3.700 1.00 32.22 H new ATOM 0 HG2 LYS A 27 -8.633 -13.529 -5.398 1.00 32.50 H new ATOM 0 HG3 LYS A 27 -7.535 -13.792 -4.058 1.00 32.50 H new ATOM 0 HD2 LYS A 27 -7.311 -15.608 -5.685 1.00 50.45 H new ATOM 0 HD3 LYS A 27 -7.948 -16.235 -4.177 1.00 50.45 H new ATOM 0 HE2 LYS A 27 -10.091 -16.574 -5.052 1.00 22.40 H new ATOM 0 HE3 LYS A 27 -9.903 -15.342 -6.283 1.00 22.40 H new ATOM 0 HZ1 LYS A 27 -9.846 -17.552 -7.240 1.00 11.55 H new ATOM 0 HZ2 LYS A 27 -8.345 -16.789 -7.456 1.00 11.55 H new ATOM 0 HZ3 LYS A 27 -8.527 -17.983 -6.262 1.00 11.55 H new ATOM 342 N CYS A 28 -7.291 -15.590 -1.372 1.00 20.43 N ATOM 343 CA CYS A 28 -6.534 -16.811 -1.120 1.00 53.12 C ATOM 344 C CYS A 28 -6.899 -17.407 0.236 1.00 21.14 C ATOM 345 O CYS A 28 -6.059 -17.489 1.134 1.00 51.41 O ATOM 346 CB CYS A 28 -5.032 -16.526 -1.177 1.00 53.51 C ATOM 347 SG CYS A 28 -4.516 -15.064 -0.220 1.00 54.44 S ATOM 0 H CYS A 28 -6.806 -14.732 -1.110 1.00 20.43 H new ATOM 0 HA CYS A 28 -6.789 -17.534 -1.895 1.00 53.12 H new ATOM 0 HB2 CYS A 28 -4.493 -17.398 -0.807 1.00 53.51 H new ATOM 0 HB3 CYS A 28 -4.738 -16.388 -2.218 1.00 53.51 H new HETATM 352 N DBB A 29 -8.148 -17.819 0.376 1.00 63.43 N HETATM 353 CA DBB A 29 -8.631 -18.400 1.617 1.00 3.34 C HETATM 354 C DBB A 29 -9.337 -17.355 2.461 1.00 35.22 C HETATM 355 O DBB A 29 -10.219 -17.681 3.256 1.00 73.32 O HETATM 356 CB DBB A 29 -9.591 -19.575 1.339 1.00 13.21 C HETATM 357 CG DBB A 29 -9.487 -20.576 2.490 1.00 40.23 C HETATM 0 HG3 DBB A 29 -8.463 -20.944 2.561 1.00 40.23 H new HETATM 0 HG2 DBB A 29 -9.762 -20.086 3.424 1.00 40.23 H new HETATM 0 HG1 DBB A 29 -10.161 -21.413 2.307 1.00 40.23 H new HETATM 0 HB2 DBB A 29 -9.335 -20.057 0.395 1.00 13.21 H new HETATM 0 HA DBB A 29 -7.766 -18.774 2.165 1.00 3.34 H new ATOM 364 N SER A 30 -8.936 -16.098 2.302 1.00 65.31 N ATOM 365 CA SER A 30 -9.519 -15.006 3.072 1.00 4.10 C ATOM 366 C SER A 30 -10.972 -14.774 2.671 1.00 51.44 C ATOM 367 O SER A 30 -11.872 -14.810 3.509 1.00 15.35 O ATOM 368 CB SER A 30 -8.710 -13.723 2.869 1.00 14.24 C ATOM 369 OG SER A 30 -9.519 -12.575 3.062 1.00 22.13 O ATOM 0 H SER A 30 -8.209 -15.811 1.646 1.00 65.31 H new ATOM 0 HA SER A 30 -9.491 -15.282 4.126 1.00 4.10 H new ATOM 0 HB2 SER A 30 -7.872 -13.703 3.566 1.00 14.24 H new ATOM 0 HB3 SER A 30 -8.288 -13.710 1.864 1.00 14.24 H new ATOM 0 HG SER A 30 -9.781 -12.209 2.191 1.00 22.13 H new ATOM 375 N ARG A 31 -11.193 -14.535 1.382 1.00 64.11 N ATOM 376 CA ARG A 31 -12.536 -14.295 0.868 1.00 23.42 C ATOM 377 C ARG A 31 -12.901 -15.324 -0.198 1.00 53.44 C ATOM 378 O ARG A 31 -13.472 -14.983 -1.235 1.00 12.31 O ATOM 379 CB ARG A 31 -12.638 -12.884 0.288 1.00 54.14 C ATOM 380 CG ARG A 31 -13.925 -12.634 -0.483 1.00 23.22 C ATOM 381 CD ARG A 31 -14.385 -11.191 -0.346 1.00 31.44 C ATOM 382 NE ARG A 31 -14.620 -10.822 1.048 1.00 42.13 N ATOM 383 CZ ARG A 31 -15.122 -9.651 1.423 1.00 53.12 C ATOM 384 NH1 ARG A 31 -15.442 -8.741 0.513 1.00 3.20 N ATOM 385 NH2 ARG A 31 -15.307 -9.388 2.710 1.00 22.53 N ATOM 0 H ARG A 31 -10.459 -14.502 0.675 1.00 64.11 H new ATOM 0 HA ARG A 31 -13.238 -14.391 1.696 1.00 23.42 H new ATOM 0 HB2 ARG A 31 -12.564 -12.160 1.100 1.00 54.14 H new ATOM 0 HB3 ARG A 31 -11.789 -12.710 -0.373 1.00 54.14 H new ATOM 0 HG2 ARG A 31 -13.771 -12.870 -1.536 1.00 23.22 H new ATOM 0 HG3 ARG A 31 -14.705 -13.302 -0.118 1.00 23.22 H new ATOM 0 HD2 ARG A 31 -13.633 -10.528 -0.775 1.00 31.44 H new ATOM 0 HD3 ARG A 31 -15.301 -11.046 -0.919 1.00 31.44 H new ATOM 0 HE ARG A 31 -14.386 -11.501 1.773 1.00 42.13 H new ATOM 0 HH11 ARG A 31 -15.303 -8.940 -0.478 1.00 3.20 H new ATOM 0 HH12 ARG A 31 -15.827 -7.843 0.804 1.00 3.20 H new ATOM 0 HH21 ARG A 31 -15.064 -10.086 3.413 1.00 22.53 H new ATOM 0 HH22 ARG A 31 -15.693 -8.488 2.996 1.00 22.53 H new ATOM 399 N CYS A 32 -12.568 -16.583 0.062 1.00 31.25 N ATOM 400 CA CYS A 32 -12.860 -17.662 -0.874 1.00 43.42 C ATOM 401 C CYS A 32 -14.279 -18.186 -0.675 1.00 23.41 C ATOM 402 O CYS A 32 -14.476 -19.328 -0.258 1.00 4.21 O ATOM 403 CB CYS A 32 -11.854 -18.801 -0.701 1.00 63.25 C ATOM 404 SG CYS A 32 -11.330 -19.076 1.022 1.00 42.25 S ATOM 0 H CYS A 32 -12.095 -16.882 0.915 1.00 31.25 H new ATOM 0 HA CYS A 32 -12.778 -17.264 -1.886 1.00 43.42 H new ATOM 0 HB2 CYS A 32 -12.293 -19.721 -1.087 1.00 63.25 H new ATOM 0 HB3 CYS A 32 -10.974 -18.589 -1.308 1.00 63.25 H new TER 409 CYS A 32