| data_second_mut_M3 |
| # |
| _entry.id second_mut_M3 |
| # |
| _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 8.969 -5.762 -28.560 1.00 0.00 |
| ATOM 2 C CA GLU A 1 2 11.612 -4.116 -26.194 1.00 0.00 |
| ATOM 3 C CA LYS A 1 3 12.121 -5.279 -22.427 1.00 0.00 |
| ATOM 4 C CA SER A 1 4 8.658 -4.450 -20.709 1.00 0.00 |
| ATOM 5 C CA PHE A 1 5 8.606 -2.115 -17.594 1.00 0.00 |
| ATOM 6 C CA VAL A 1 6 5.566 -0.230 -16.004 1.00 0.00 |
| ATOM 7 C CA ILE A 1 7 7.677 1.524 -13.209 1.00 0.00 |
| ATOM 8 C CA THR A 1 8 4.719 2.252 -10.688 1.00 0.00 |
| ATOM 9 C CA ASP A 1 9 4.483 4.550 -7.444 1.00 0.00 |
| ATOM 10 C CA PRO A 1 10 3.449 3.285 -3.852 1.00 0.00 |
| ATOM 11 C CA ARG A 1 11 3.536 6.902 -2.293 1.00 0.00 |
| ATOM 12 C CA LEU A 1 12 0.518 8.611 -4.330 1.00 0.00 |
| ATOM 13 C CA PRO A 1 13 -3.328 7.678 -3.891 1.00 0.00 |
| ATOM 14 C CA ASP A 1 14 -4.363 4.189 -5.338 1.00 0.00 |
| ATOM 15 C CA ASN A 1 15 -0.734 3.124 -6.565 1.00 0.00 |
| ATOM 16 C CA PRO A 1 16 -0.948 4.824 -10.132 1.00 0.00 |
| ATOM 17 C CA ILE A 1 17 1.255 4.287 -13.311 1.00 0.00 |
| ATOM 18 C CA ILE A 1 18 3.875 7.219 -14.018 1.00 0.00 |
| ATOM 19 C CA PHE A 1 19 6.373 5.939 -16.894 1.00 0.00 |
| ATOM 20 C CA ALA A 1 20 5.840 3.640 -20.080 1.00 0.00 |
| ATOM 21 C CA SER A 1 21 8.702 2.401 -22.546 1.00 0.00 |
| ATOM 22 C CA ASP A 1 22 7.977 0.999 -26.184 1.00 0.00 |
| ATOM 23 C CA GLY A 1 23 7.435 -2.887 -25.463 1.00 0.00 |
| ATOM 24 C CA PHE A 1 24 3.878 -1.950 -24.227 1.00 0.00 |
| ATOM 25 C CA LEU A 1 25 2.820 -0.062 -27.509 1.00 0.00 |
| ATOM 26 C CA GLU A 1 26 3.596 -3.352 -29.544 1.00 0.00 |
| ATOM 27 C CA LEU A 1 27 2.385 -6.418 -27.383 1.00 0.00 |
| ATOM 28 C CA THR A 1 28 -1.002 -5.268 -25.729 1.00 0.00 |
| ATOM 29 C CA GLU A 1 29 -1.849 -2.117 -27.989 1.00 0.00 |
| ATOM 30 C CA TYR A 1 30 -2.789 0.818 -25.623 1.00 0.00 |
| ATOM 31 C CA SER A 1 31 -1.692 4.388 -26.918 1.00 0.00 |
| ATOM 32 C CA ARG A 1 32 0.592 6.714 -24.682 1.00 0.00 |
| ATOM 33 C CA GLU A 1 33 -2.283 9.389 -23.897 1.00 0.00 |
| ATOM 34 C CA GLU A 1 34 -4.770 7.155 -21.791 1.00 0.00 |
| ATOM 35 C CA ILE A 1 35 -2.397 4.570 -20.154 1.00 0.00 |
| ATOM 36 C CA LEU A 1 36 -1.669 7.364 -17.473 1.00 0.00 |
| ATOM 37 C CA GLY A 1 37 -3.494 7.127 -13.988 1.00 0.00 |
| ATOM 38 C CA ARG A 1 38 -5.613 3.966 -12.989 1.00 0.00 |
| ATOM 39 C CA ASN A 1 39 -4.483 0.997 -10.627 1.00 0.00 |
| ATOM 40 C CA GLY A 1 40 -2.965 -2.252 -12.331 1.00 0.00 |
| ATOM 41 C CA ARG A 1 41 -6.297 -4.360 -12.504 1.00 0.00 |
| ATOM 42 C CA PHE A 1 42 -7.816 -2.639 -15.706 1.00 0.00 |
| ATOM 43 C CA LEU A 1 43 -6.140 -5.242 -18.098 1.00 0.00 |
| ATOM 44 C CA GLN A 1 44 -7.537 -8.295 -15.948 1.00 0.00 |
| ATOM 45 C CA GLY A 1 45 -11.129 -9.083 -17.477 1.00 0.00 |
| ATOM 46 C CA PRO A 1 46 -13.821 -11.983 -17.163 1.00 0.00 |
| ATOM 47 C CA GLU A 1 47 -11.468 -15.153 -17.137 1.00 0.00 |
| ATOM 48 C CA THR A 1 48 -8.645 -14.318 -14.523 1.00 0.00 |
| ATOM 49 C CA ASP A 1 49 -9.350 -17.229 -11.864 1.00 0.00 |
| ATOM 50 C CA LYS A 1 50 -10.121 -15.232 -8.531 1.00 0.00 |
| ATOM 51 C CA ALA A 1 51 -8.349 -17.297 -5.713 1.00 0.00 |
| ATOM 52 C CA THR A 1 52 -4.977 -16.202 -7.567 1.00 0.00 |
| ATOM 53 C CA VAL A 1 53 -5.806 -12.365 -8.053 1.00 0.00 |
| ATOM 54 C CA GLN A 1 54 -5.683 -12.378 -4.101 1.00 0.00 |
| ATOM 55 C CA LYS A 1 55 -1.896 -13.590 -4.465 1.00 0.00 |
| ATOM 56 C CA ILE A 1 56 -0.676 -10.127 -5.994 1.00 0.00 |
| ATOM 57 C CA GLN A 1 57 -2.530 -8.120 -3.112 1.00 0.00 |
| ATOM 58 C CA ASP A 1 58 -0.236 -10.078 -0.500 1.00 0.00 |
| ATOM 59 C CA ALA A 1 59 3.332 -8.880 -1.618 1.00 0.00 |
| ATOM 60 C CA ILE A 1 60 2.443 -5.022 -2.038 1.00 0.00 |
| ATOM 61 C CA ARG A 1 61 1.255 -5.034 1.719 1.00 0.00 |
| ATOM 62 C CA ASP A 1 62 4.717 -6.302 3.090 1.00 0.00 |
| ATOM 63 C CA GLN A 1 63 7.266 -5.001 0.296 1.00 0.00 |
| ATOM 64 C CA ARG A 1 64 8.418 -8.337 -1.317 1.00 0.00 |
| ATOM 65 C CA GLU A 1 65 9.537 -9.864 -4.679 1.00 0.00 |
| ATOM 66 C CA ILE A 1 66 6.800 -12.377 -6.032 1.00 0.00 |
| ATOM 67 C CA THR A 1 67 6.952 -14.255 -9.492 1.00 0.00 |
| ATOM 68 C CA VAL A 1 68 3.182 -15.121 -10.355 1.00 0.00 |
| ATOM 69 C CA GLN A 1 69 1.525 -16.261 -13.709 1.00 0.00 |
| ATOM 70 C CA LEU A 1 70 -1.998 -14.979 -14.975 1.00 0.00 |
| ATOM 71 C CA ILE A 1 71 -4.315 -14.678 -18.157 1.00 0.00 |
| ATOM 72 C CA ASN A 1 72 -3.772 -10.961 -19.546 1.00 0.00 |
| ATOM 73 C CA TYR A 1 73 -6.569 -8.978 -21.594 1.00 0.00 |
| ATOM 74 C CA THR A 1 74 -6.058 -6.142 -24.213 1.00 0.00 |
| ATOM 75 C CA LYS A 1 75 -7.790 -2.994 -26.127 1.00 0.00 |
| ATOM 76 C CA SER A 1 76 -9.335 -5.124 -29.068 1.00 0.00 |
| ATOM 77 C CA GLY A 1 77 -9.920 -8.661 -27.537 1.00 0.00 |
| ATOM 78 C CA LYS A 1 78 -7.187 -11.383 -28.261 1.00 0.00 |
| ATOM 79 C CA LYS A 1 79 -6.148 -13.918 -25.414 1.00 0.00 |
| ATOM 80 C CA PHE A 1 80 -2.471 -14.567 -24.069 1.00 0.00 |
| ATOM 81 C CA TRP A 1 81 -0.185 -15.810 -21.107 1.00 0.00 |
| ATOM 82 C CA ASN A 1 82 1.908 -13.345 -18.925 1.00 0.00 |
| ATOM 83 C CA LEU A 1 83 4.913 -14.370 -16.562 1.00 0.00 |
| ATOM 84 C CA LEU A 1 84 5.036 -11.229 -14.123 1.00 0.00 |
| ATOM 85 C CA HIS A 1 85 8.539 -10.676 -12.347 1.00 0.00 |
| ATOM 86 C CA LEU A 1 86 7.683 -7.993 -9.581 1.00 0.00 |
| ATOM 87 C CA GLN A 1 87 10.476 -5.977 -7.732 1.00 0.00 |
| ATOM 88 C CA PRO A 1 88 11.038 -3.965 -4.392 1.00 0.00 |
| ATOM 89 C CA MET A 1 89 13.031 -0.696 -5.475 1.00 0.00 |
| ATOM 90 C CA ARG A 1 90 14.897 0.928 -2.455 1.00 0.00 |
| ATOM 91 C CA ASP A 1 91 16.654 4.426 -2.656 1.00 0.00 |
| ATOM 92 C CA GLN A 1 92 19.463 5.009 0.028 1.00 0.00 |
| ATOM 93 C CA LYS A 1 93 17.319 6.137 3.233 1.00 0.00 |
| ATOM 94 C CA GLY A 1 94 16.091 2.480 3.121 1.00 0.00 |
| ATOM 95 C CA GLU A 1 95 12.573 3.804 1.911 1.00 0.00 |
| ATOM 96 C CA LEU A 1 96 9.615 2.658 -0.388 1.00 0.00 |
| ATOM 97 C CA GLN A 1 97 10.287 4.800 -3.588 1.00 0.00 |
| ATOM 98 C CA TYR A 1 98 9.152 2.936 -6.948 1.00 0.00 |
| ATOM 99 C CA PHE A 1 99 8.402 -0.627 -8.204 1.00 0.00 |
| ATOM 100 C CA ILE A 1 100 9.458 -2.250 -11.629 1.00 0.00 |
| ATOM 101 C CA GLY A 1 101 7.193 -5.157 -12.928 1.00 0.00 |
| ATOM 102 C CA VAL A 1 102 7.975 -7.088 -16.275 1.00 0.00 |
| ATOM 103 C CA GLN A 1 103 5.704 -8.504 -19.254 1.00 0.00 |
| ATOM 104 C CA LEU A 1 104 7.032 -11.653 -21.286 1.00 0.00 |
| ATOM 105 C CA ASP A 1 105 4.533 -12.988 -23.941 1.00 0.00 |
| ATOM 106 C CA GLY A 1 106 4.190 -16.898 -24.041 1.00 0.00 |
| ATOM 107 C CA GLU A 1 107 3.139 -20.120 -22.087 1.00 0.00 |
| ATOM 108 C CA PHE A 1 108 6.191 -20.901 -19.707 1.00 0.00 |
| ATOM 109 C CA ILE A 1 109 4.579 -23.325 -17.105 1.00 0.00 |
| ATOM 110 C CA PRO A 1 110 1.747 -25.270 -19.084 1.00 0.00 |
| ATOM 111 C CA ASN A 1 111 -2.036 -24.497 -18.583 1.00 0.00 |
| ATOM 112 C CA PRO A 1 112 -3.338 -27.803 -16.736 1.00 0.00 |
| ATOM 113 C CA LEU A 1 113 -0.294 -27.863 -14.054 1.00 0.00 |
| ATOM 114 C CA LEU A 1 114 -0.827 -24.291 -12.524 1.00 0.00 |
| ATOM 115 C CA GLY A 1 115 -4.124 -25.436 -10.738 1.00 0.00 |
| ATOM 116 C CA LEU A 1 116 -2.298 -27.789 -8.239 1.00 0.00 |
| # |
|
|
