| data_second_mut_M2 |
| # |
| _entry.id second_mut_M2 |
| # |
| _struct.title 'SPICE coarse Calpha model of miniSOG 7QF3 mutant (116 residue)' |
| _struct.pdbx_DETAILS 'Coarse C-alpha model. Secondary structure = geometric consensus of 5 SPICE MD survivors (>=4/5).' |
| # |
| _entity.id 1 |
| _entity.type 'polymer' |
| _entity.src_method 'man' |
| # |
| _entity_poly.entity_id 1 |
| _entity_poly.type 'polypeptide(L)' |
| _entity_poly.pdbx_seq_one_letter_code_can |
| ; |
| MEKSFVITDPRLPDNPIIFASDGFLELTEYSREEILGRNGRFLQGPETDKATVQKIQDAIRDQREITVQLINYTKSGKKFWNLLHLQPMRDQKGELQYFIGVQLDGEFIPNPLLGL |
| ; |
| # |
| loop_ |
| _struct_conf.id |
| _struct_conf.conf_type_id |
| _struct_conf.beg_label_comp_id |
| _struct_conf.beg_label_asym_id |
| _struct_conf.beg_label_seq_id |
| _struct_conf.end_label_comp_id |
| _struct_conf.end_label_asym_id |
| _struct_conf.end_label_seq_id |
| HX_1 HELIX_P ASP A 49 ILE A 60 |
| # |
| loop_ |
| _struct_sheet_range.id |
| _struct_sheet_range.sheet_id |
| _struct_sheet_range.beg_label_comp_id |
| _struct_sheet_range.beg_label_asym_id |
| _struct_sheet_range.beg_label_seq_id |
| _struct_sheet_range.end_label_comp_id |
| _struct_sheet_range.end_label_asym_id |
| _struct_sheet_range.end_label_seq_id |
| ST_1 S1 LYS A 3 PHE A 5 |
| ST_2 S2 GLN A 63 GLN A 69 |
| ST_3 S3 ILE A 71 TYR A 73 |
| ST_4 S4 GLY A 77 TRP A 81 |
| ST_5 S5 LEU A 83 ARG A 90 |
| ST_6 S6 LEU A 96 ASP A 105 |
| # |
| loop_ |
| _atom_site.group_PDB |
| _atom_site.id |
| _atom_site.type_symbol |
| _atom_site.label_atom_id |
| _atom_site.label_comp_id |
| _atom_site.label_asym_id |
| _atom_site.label_entity_id |
| _atom_site.label_seq_id |
| _atom_site.Cartn_x |
| _atom_site.Cartn_y |
| _atom_site.Cartn_z |
| _atom_site.occupancy |
| _atom_site.B_iso_or_equiv |
| ATOM 1 C CA MET A 1 1 8.632 -4.898 -28.749 1.00 0.00 |
| ATOM 2 C CA GLU A 1 2 11.606 -3.979 -26.370 1.00 0.00 |
| ATOM 3 C CA LYS A 1 3 12.039 -5.749 -22.875 1.00 0.00 |
| ATOM 4 C CA SER A 1 4 8.626 -5.254 -21.100 1.00 0.00 |
| ATOM 5 C CA PHE A 1 5 8.758 -2.667 -18.220 1.00 0.00 |
| ATOM 6 C CA VAL A 1 6 6.355 -0.386 -16.134 1.00 0.00 |
| ATOM 7 C CA ILE A 1 7 7.939 1.828 -13.349 1.00 0.00 |
| ATOM 8 C CA THR A 1 8 4.770 2.113 -10.908 1.00 0.00 |
| ATOM 9 C CA ASP A 1 9 4.744 4.518 -7.693 1.00 0.00 |
| ATOM 10 C CA PRO A 1 10 3.005 3.704 -4.215 1.00 0.00 |
| ATOM 11 C CA ARG A 1 11 3.384 7.209 -2.444 1.00 0.00 |
| ATOM 12 C CA LEU A 1 12 0.534 8.986 -4.552 1.00 0.00 |
| ATOM 13 C CA PRO A 1 13 -3.235 8.029 -4.053 1.00 0.00 |
| ATOM 14 C CA ASP A 1 14 -3.786 4.286 -5.254 1.00 0.00 |
| ATOM 15 C CA ASN A 1 15 -0.244 3.263 -6.688 1.00 0.00 |
| ATOM 16 C CA PRO A 1 16 -0.532 4.821 -10.380 1.00 0.00 |
| ATOM 17 C CA ILE A 1 17 1.295 3.943 -13.771 1.00 0.00 |
| ATOM 18 C CA ILE A 1 18 3.961 6.883 -13.960 1.00 0.00 |
| ATOM 19 C CA PHE A 1 19 6.091 5.764 -17.148 1.00 0.00 |
| ATOM 20 C CA ALA A 1 20 4.447 4.343 -20.427 1.00 0.00 |
| ATOM 21 C CA SER A 1 21 7.687 2.711 -21.927 1.00 0.00 |
| ATOM 22 C CA ASP A 1 22 8.213 2.058 -25.778 1.00 0.00 |
| ATOM 23 C CA GLY A 1 23 8.168 -1.798 -24.910 1.00 0.00 |
| ATOM 24 C CA PHE A 1 24 4.440 -1.618 -23.637 1.00 0.00 |
| ATOM 25 C CA LEU A 1 25 2.994 -0.008 -26.968 1.00 0.00 |
| ATOM 26 C CA GLU A 1 26 3.690 -3.275 -29.028 1.00 0.00 |
| ATOM 27 C CA LEU A 1 27 2.350 -6.003 -26.468 1.00 0.00 |
| ATOM 28 C CA THR A 1 28 -1.252 -4.963 -25.262 1.00 0.00 |
| ATOM 29 C CA GLU A 1 29 -2.377 -2.238 -28.004 1.00 0.00 |
| ATOM 30 C CA TYR A 1 30 -2.945 1.060 -25.910 1.00 0.00 |
| ATOM 31 C CA SER A 1 31 -1.788 4.722 -26.892 1.00 0.00 |
| ATOM 32 C CA ARG A 1 32 0.546 6.721 -24.360 1.00 0.00 |
| ATOM 33 C CA GLU A 1 33 -2.090 9.419 -23.128 1.00 0.00 |
| ATOM 34 C CA GLU A 1 34 -4.770 7.253 -21.194 1.00 0.00 |
| ATOM 35 C CA ILE A 1 35 -1.997 4.636 -19.985 1.00 0.00 |
| ATOM 36 C CA LEU A 1 36 -0.691 7.234 -17.261 1.00 0.00 |
| ATOM 37 C CA GLY A 1 37 -3.181 7.541 -14.251 1.00 0.00 |
| ATOM 38 C CA ARG A 1 38 -4.728 4.038 -13.653 1.00 0.00 |
| ATOM 39 C CA ASN A 1 39 -4.209 0.933 -11.239 1.00 0.00 |
| ATOM 40 C CA GLY A 1 40 -3.140 -2.429 -13.003 1.00 0.00 |
| ATOM 41 C CA ARG A 1 41 -6.649 -4.262 -12.658 1.00 0.00 |
| ATOM 42 C CA PHE A 1 42 -7.818 -2.258 -15.874 1.00 0.00 |
| ATOM 43 C CA LEU A 1 43 -6.116 -5.269 -17.776 1.00 0.00 |
| ATOM 44 C CA GLN A 1 44 -7.795 -8.299 -15.962 1.00 0.00 |
| ATOM 45 C CA GLY A 1 45 -11.256 -9.238 -17.519 1.00 0.00 |
| ATOM 46 C CA PRO A 1 46 -14.014 -12.078 -17.895 1.00 0.00 |
| ATOM 47 C CA GLU A 1 47 -11.532 -15.175 -18.022 1.00 0.00 |
| ATOM 48 C CA THR A 1 48 -9.667 -14.820 -14.579 1.00 0.00 |
| ATOM 49 C CA ASP A 1 49 -9.110 -17.596 -11.758 1.00 0.00 |
| ATOM 50 C CA LYS A 1 50 -10.288 -15.668 -8.455 1.00 0.00 |
| ATOM 51 C CA ALA A 1 51 -8.108 -17.630 -5.892 1.00 0.00 |
| ATOM 52 C CA THR A 1 52 -4.732 -16.463 -7.534 1.00 0.00 |
| ATOM 53 C CA VAL A 1 53 -5.847 -12.766 -8.078 1.00 0.00 |
| ATOM 54 C CA GLN A 1 54 -5.694 -12.735 -4.109 1.00 0.00 |
| ATOM 55 C CA LYS A 1 55 -1.937 -13.986 -4.149 1.00 0.00 |
| ATOM 56 C CA ILE A 1 56 -0.681 -10.589 -5.798 1.00 0.00 |
| ATOM 57 C CA GLN A 1 57 -2.533 -8.301 -3.158 1.00 0.00 |
| ATOM 58 C CA ASP A 1 58 -0.353 -9.914 -0.252 1.00 0.00 |
| ATOM 59 C CA ALA A 1 59 3.126 -8.880 -1.935 1.00 0.00 |
| ATOM 60 C CA ILE A 1 60 2.396 -4.930 -2.098 1.00 0.00 |
| ATOM 61 C CA ARG A 1 61 1.564 -4.605 1.805 1.00 0.00 |
| ATOM 62 C CA ASP A 1 62 4.983 -6.310 2.880 1.00 0.00 |
| ATOM 63 C CA GLN A 1 63 7.596 -5.218 0.067 1.00 0.00 |
| ATOM 64 C CA ARG A 1 64 8.727 -8.864 -0.988 1.00 0.00 |
| ATOM 65 C CA GLU A 1 65 9.629 -10.408 -4.502 1.00 0.00 |
| ATOM 66 C CA ILE A 1 66 6.998 -12.945 -6.076 1.00 0.00 |
| ATOM 67 C CA THR A 1 67 6.813 -14.682 -9.598 1.00 0.00 |
| ATOM 68 C CA VAL A 1 68 2.955 -15.446 -10.194 1.00 0.00 |
| ATOM 69 C CA GLN A 1 69 1.482 -16.280 -13.693 1.00 0.00 |
| ATOM 70 C CA LEU A 1 70 -2.042 -14.665 -14.719 1.00 0.00 |
| ATOM 71 C CA ILE A 1 71 -4.530 -14.520 -17.774 1.00 0.00 |
| ATOM 72 C CA ASN A 1 72 -4.109 -10.888 -19.307 1.00 0.00 |
| ATOM 73 C CA TYR A 1 73 -6.000 -8.886 -22.214 1.00 0.00 |
| ATOM 74 C CA THR A 1 74 -5.421 -6.721 -25.424 1.00 0.00 |
| ATOM 75 C CA LYS A 1 75 -7.745 -4.014 -27.332 1.00 0.00 |
| ATOM 76 C CA SER A 1 76 -10.032 -6.399 -29.535 1.00 0.00 |
| ATOM 77 C CA GLY A 1 77 -10.711 -9.229 -26.924 1.00 0.00 |
| ATOM 78 C CA LYS A 1 78 -7.463 -11.203 -27.816 1.00 0.00 |
| ATOM 79 C CA LYS A 1 79 -6.304 -14.023 -25.326 1.00 0.00 |
| ATOM 80 C CA PHE A 1 80 -2.563 -14.410 -24.166 1.00 0.00 |
| ATOM 81 C CA TRP A 1 81 -0.184 -15.688 -21.185 1.00 0.00 |
| ATOM 82 C CA ASN A 1 82 1.825 -13.372 -18.767 1.00 0.00 |
| ATOM 83 C CA LEU A 1 83 4.950 -14.249 -16.501 1.00 0.00 |
| ATOM 84 C CA LEU A 1 84 4.657 -11.427 -13.742 1.00 0.00 |
| ATOM 85 C CA HIS A 1 85 8.028 -10.399 -11.991 1.00 0.00 |
| ATOM 86 C CA LEU A 1 86 7.423 -8.148 -8.818 1.00 0.00 |
| ATOM 87 C CA GLN A 1 87 10.579 -6.059 -7.615 1.00 0.00 |
| ATOM 88 C CA PRO A 1 88 10.827 -3.438 -4.705 1.00 0.00 |
| ATOM 89 C CA MET A 1 89 13.539 -0.699 -5.685 1.00 0.00 |
| ATOM 90 C CA ARG A 1 90 15.158 0.730 -2.524 1.00 0.00 |
| ATOM 91 C CA ASP A 1 91 16.355 4.446 -2.574 1.00 0.00 |
| ATOM 92 C CA GLN A 1 92 19.308 5.462 -0.124 1.00 0.00 |
| ATOM 93 C CA LYS A 1 93 17.370 5.955 3.339 1.00 0.00 |
| ATOM 94 C CA GLY A 1 94 15.651 2.441 3.430 1.00 0.00 |
| ATOM 95 C CA GLU A 1 95 12.264 3.660 1.993 1.00 0.00 |
| ATOM 96 C CA LEU A 1 96 9.681 2.405 -0.656 1.00 0.00 |
| ATOM 97 C CA GLN A 1 97 10.618 4.488 -3.892 1.00 0.00 |
| ATOM 98 C CA TYR A 1 98 9.024 2.412 -6.865 1.00 0.00 |
| ATOM 99 C CA PHE A 1 99 7.923 -1.076 -7.939 1.00 0.00 |
| ATOM 100 C CA ILE A 1 100 9.078 -2.330 -11.517 1.00 0.00 |
| ATOM 101 C CA GLY A 1 101 7.522 -5.471 -13.413 1.00 0.00 |
| ATOM 102 C CA VAL A 1 102 9.235 -7.364 -16.405 1.00 0.00 |
| ATOM 103 C CA GLN A 1 103 5.935 -8.086 -18.451 1.00 0.00 |
| ATOM 104 C CA LEU A 1 104 6.195 -10.851 -21.128 1.00 0.00 |
| ATOM 105 C CA ASP A 1 105 4.451 -12.469 -24.228 1.00 0.00 |
| ATOM 106 C CA GLY A 1 106 4.447 -16.410 -24.188 1.00 0.00 |
| ATOM 107 C CA GLU A 1 107 3.783 -20.027 -22.789 1.00 0.00 |
| ATOM 108 C CA PHE A 1 108 6.017 -20.750 -19.597 1.00 0.00 |
| ATOM 109 C CA ILE A 1 109 4.367 -22.931 -16.751 1.00 0.00 |
| ATOM 110 C CA PRO A 1 110 1.453 -24.976 -18.479 1.00 0.00 |
| ATOM 111 C CA ASN A 1 111 -2.373 -24.092 -17.979 1.00 0.00 |
| ATOM 112 C CA PRO A 1 112 -2.991 -27.659 -16.237 1.00 0.00 |
| ATOM 113 C CA LEU A 1 113 -0.032 -27.873 -13.635 1.00 0.00 |
| ATOM 114 C CA LEU A 1 114 -0.847 -24.125 -12.594 1.00 0.00 |
| ATOM 115 C CA GLY A 1 115 -4.153 -24.967 -10.625 1.00 0.00 |
| ATOM 116 C CA LEU A 1 116 -2.246 -27.461 -8.208 1.00 0.00 |
| # |
|
|
