data_second_mut_M1 # _entry.id second_mut_M1 # _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 9.359 -5.599 -29.520 1.00 0.00 ATOM 2 C CA GLU A 1 2 11.854 -3.801 -27.138 1.00 0.00 ATOM 3 C CA LYS A 1 3 12.326 -5.195 -23.445 1.00 0.00 ATOM 4 C CA SER A 1 4 8.809 -4.760 -21.855 1.00 0.00 ATOM 5 C CA PHE A 1 5 8.044 -2.956 -18.456 1.00 0.00 ATOM 6 C CA VAL A 1 6 5.703 -0.458 -16.492 1.00 0.00 ATOM 7 C CA ILE A 1 7 7.205 1.474 -13.381 1.00 0.00 ATOM 8 C CA THR A 1 8 4.383 2.255 -10.775 1.00 0.00 ATOM 9 C CA ASP A 1 9 4.415 4.777 -7.786 1.00 0.00 ATOM 10 C CA PRO A 1 10 3.455 3.888 -4.078 1.00 0.00 ATOM 11 C CA ARG A 1 11 3.611 7.574 -2.553 1.00 0.00 ATOM 12 C CA LEU A 1 12 0.676 9.144 -4.723 1.00 0.00 ATOM 13 C CA PRO A 1 13 -2.911 7.795 -4.245 1.00 0.00 ATOM 14 C CA ASP A 1 14 -3.426 3.971 -5.234 1.00 0.00 ATOM 15 C CA ASN A 1 15 -0.354 2.946 -7.610 1.00 0.00 ATOM 16 C CA PRO A 1 16 -0.476 5.221 -10.835 1.00 0.00 ATOM 17 C CA ILE A 1 17 1.700 4.075 -13.908 1.00 0.00 ATOM 18 C CA ILE A 1 18 4.276 6.958 -13.803 1.00 0.00 ATOM 19 C CA PHE A 1 19 6.675 5.841 -16.794 1.00 0.00 ATOM 20 C CA ALA A 1 20 4.872 4.272 -19.851 1.00 0.00 ATOM 21 C CA SER A 1 21 7.824 2.590 -21.764 1.00 0.00 ATOM 22 C CA ASP A 1 22 8.022 1.808 -25.628 1.00 0.00 ATOM 23 C CA GLY A 1 23 8.023 -2.089 -25.135 1.00 0.00 ATOM 24 C CA PHE A 1 24 4.523 -2.160 -23.255 1.00 0.00 ATOM 25 C CA LEU A 1 25 2.748 -0.208 -26.217 1.00 0.00 ATOM 26 C CA GLU A 1 26 3.315 -3.317 -28.554 1.00 0.00 ATOM 27 C CA LEU A 1 27 2.366 -6.398 -26.210 1.00 0.00 ATOM 28 C CA THR A 1 28 -1.170 -5.367 -24.795 1.00 0.00 ATOM 29 C CA GLU A 1 29 -2.175 -2.821 -27.662 1.00 0.00 ATOM 30 C CA TYR A 1 30 -2.757 0.429 -25.417 1.00 0.00 ATOM 31 C CA SER A 1 31 -1.751 4.153 -26.376 1.00 0.00 ATOM 32 C CA ARG A 1 32 0.787 6.163 -24.114 1.00 0.00 ATOM 33 C CA GLU A 1 33 -1.669 8.976 -22.956 1.00 0.00 ATOM 34 C CA GLU A 1 34 -4.348 7.131 -20.768 1.00 0.00 ATOM 35 C CA ILE A 1 35 -2.037 4.271 -19.433 1.00 0.00 ATOM 36 C CA LEU A 1 36 -0.665 7.121 -17.078 1.00 0.00 ATOM 37 C CA GLY A 1 37 -2.965 7.621 -13.945 1.00 0.00 ATOM 38 C CA ARG A 1 38 -5.143 4.387 -13.609 1.00 0.00 ATOM 39 C CA ASN A 1 39 -4.672 1.137 -11.416 1.00 0.00 ATOM 40 C CA GLY A 1 40 -3.105 -2.030 -13.121 1.00 0.00 ATOM 41 C CA ARG A 1 41 -6.432 -4.194 -12.630 1.00 0.00 ATOM 42 C CA PHE A 1 42 -7.794 -2.040 -15.628 1.00 0.00 ATOM 43 C CA LEU A 1 43 -6.491 -4.761 -18.233 1.00 0.00 ATOM 44 C CA GLN A 1 44 -7.998 -7.900 -16.357 1.00 0.00 ATOM 45 C CA GLY A 1 45 -11.568 -9.102 -17.104 1.00 0.00 ATOM 46 C CA PRO A 1 46 -13.594 -12.489 -17.041 1.00 0.00 ATOM 47 C CA GLU A 1 47 -11.076 -15.356 -17.919 1.00 0.00 ATOM 48 C CA THR A 1 48 -8.623 -14.080 -15.106 1.00 0.00 ATOM 49 C CA ASP A 1 49 -8.332 -17.104 -12.632 1.00 0.00 ATOM 50 C CA LYS A 1 50 -9.731 -15.304 -9.372 1.00 0.00 ATOM 51 C CA ALA A 1 51 -7.500 -17.491 -7.075 1.00 0.00 ATOM 52 C CA THR A 1 52 -4.124 -16.066 -8.470 1.00 0.00 ATOM 53 C CA VAL A 1 53 -5.263 -12.271 -8.192 1.00 0.00 ATOM 54 C CA GLN A 1 54 -5.372 -12.598 -4.251 1.00 0.00 ATOM 55 C CA LYS A 1 55 -1.534 -13.605 -4.577 1.00 0.00 ATOM 56 C CA ILE A 1 56 -0.756 -9.983 -6.017 1.00 0.00 ATOM 57 C CA GLN A 1 57 -2.483 -7.911 -3.091 1.00 0.00 ATOM 58 C CA ASP A 1 58 -0.646 -9.893 -0.186 1.00 0.00 ATOM 59 C CA ALA A 1 59 2.984 -8.810 -1.367 1.00 0.00 ATOM 60 C CA ILE A 1 60 2.262 -4.956 -2.112 1.00 0.00 ATOM 61 C CA ARG A 1 61 1.218 -4.799 1.719 1.00 0.00 ATOM 62 C CA ASP A 1 62 4.631 -6.261 3.062 1.00 0.00 ATOM 63 C CA GLN A 1 63 7.336 -4.903 0.399 1.00 0.00 ATOM 64 C CA ARG A 1 64 8.443 -8.341 -1.298 1.00 0.00 ATOM 65 C CA GLU A 1 65 9.415 -10.010 -4.713 1.00 0.00 ATOM 66 C CA ILE A 1 66 6.465 -12.526 -5.647 1.00 0.00 ATOM 67 C CA THR A 1 67 6.541 -14.674 -8.929 1.00 0.00 ATOM 68 C CA VAL A 1 68 2.881 -15.662 -9.978 1.00 0.00 ATOM 69 C CA GLN A 1 69 1.083 -16.399 -13.461 1.00 0.00 ATOM 70 C CA LEU A 1 70 -2.514 -15.218 -14.780 1.00 0.00 ATOM 71 C CA ILE A 1 71 -4.761 -14.975 -18.006 1.00 0.00 ATOM 72 C CA ASN A 1 72 -4.291 -11.170 -18.849 1.00 0.00 ATOM 73 C CA TYR A 1 73 -6.214 -9.005 -21.574 1.00 0.00 ATOM 74 C CA THR A 1 74 -5.560 -6.482 -24.587 1.00 0.00 ATOM 75 C CA LYS A 1 75 -7.431 -3.402 -26.325 1.00 0.00 ATOM 76 C CA SER A 1 76 -9.964 -5.542 -28.507 1.00 0.00 ATOM 77 C CA GLY A 1 77 -10.597 -8.601 -26.158 1.00 0.00 ATOM 78 C CA LYS A 1 78 -7.582 -10.813 -27.459 1.00 0.00 ATOM 79 C CA LYS A 1 79 -6.316 -14.077 -25.561 1.00 0.00 ATOM 80 C CA PHE A 1 80 -2.758 -14.446 -24.218 1.00 0.00 ATOM 81 C CA TRP A 1 81 -0.329 -15.405 -21.311 1.00 0.00 ATOM 82 C CA ASN A 1 82 1.770 -12.966 -19.026 1.00 0.00 ATOM 83 C CA LEU A 1 83 4.545 -14.015 -16.437 1.00 0.00 ATOM 84 C CA LEU A 1 84 4.436 -11.351 -13.486 1.00 0.00 ATOM 85 C CA HIS A 1 85 7.814 -10.344 -11.906 1.00 0.00 ATOM 86 C CA LEU A 1 86 6.922 -7.964 -8.871 1.00 0.00 ATOM 87 C CA GLN A 1 87 9.919 -6.140 -7.039 1.00 0.00 ATOM 88 C CA PRO A 1 88 10.578 -3.489 -4.206 1.00 0.00 ATOM 89 C CA MET A 1 89 13.092 -0.807 -5.576 1.00 0.00 ATOM 90 C CA ARG A 1 90 15.039 1.034 -2.711 1.00 0.00 ATOM 91 C CA ASP A 1 91 16.537 4.630 -2.807 1.00 0.00 ATOM 92 C CA GLN A 1 92 19.289 5.875 -0.243 1.00 0.00 ATOM 93 C CA LYS A 1 93 17.386 5.790 3.229 1.00 0.00 ATOM 94 C CA GLY A 1 94 15.630 2.350 3.652 1.00 0.00 ATOM 95 C CA GLU A 1 95 12.440 3.575 1.688 1.00 0.00 ATOM 96 C CA LEU A 1 96 9.589 2.585 -0.875 1.00 0.00 ATOM 97 C CA GLN A 1 97 10.155 4.547 -4.194 1.00 0.00 ATOM 98 C CA TYR A 1 98 8.875 2.484 -7.244 1.00 0.00 ATOM 99 C CA PHE A 1 99 7.989 -1.120 -8.060 1.00 0.00 ATOM 100 C CA ILE A 1 100 9.003 -2.650 -11.641 1.00 0.00 ATOM 101 C CA GLY A 1 101 6.893 -5.486 -13.492 1.00 0.00 ATOM 102 C CA VAL A 1 102 8.700 -7.200 -16.537 1.00 0.00 ATOM 103 C CA GLN A 1 103 5.830 -8.333 -18.921 1.00 0.00 ATOM 104 C CA LEU A 1 104 6.612 -11.524 -21.077 1.00 0.00 ATOM 105 C CA ASP A 1 105 4.544 -12.820 -24.101 1.00 0.00 ATOM 106 C CA GLY A 1 106 4.832 -16.741 -23.993 1.00 0.00 ATOM 107 C CA GLU A 1 107 3.218 -19.857 -22.192 1.00 0.00 ATOM 108 C CA PHE A 1 108 6.098 -20.962 -19.721 1.00 0.00 ATOM 109 C CA ILE A 1 109 4.469 -23.356 -17.089 1.00 0.00 ATOM 110 C CA PRO A 1 110 1.453 -25.410 -18.842 1.00 0.00 ATOM 111 C CA ASN A 1 111 -2.443 -24.938 -18.240 1.00 0.00 ATOM 112 C CA PRO A 1 112 -2.964 -28.211 -16.049 1.00 0.00 ATOM 113 C CA LEU A 1 113 0.331 -28.000 -13.932 1.00 0.00 ATOM 114 C CA LEU A 1 114 -0.169 -24.284 -12.683 1.00 0.00 ATOM 115 C CA GLY A 1 115 -3.803 -25.287 -11.452 1.00 0.00 ATOM 116 C CA LEU A 1 116 -2.220 -28.030 -8.978 1.00 0.00 #