################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.4.3 15 Jul 2005 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # http://www.bernstein-plus-sons.com/software # # /pdb2cif # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # ################################################### data_1CRN _entry.id 1CRN ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 1CRN ; Compound:: Crambin Source:: Abyssinian Cabbage (Crambe Abyssinica) Seed ; #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Hendrickson, W.A.' 'Teeter, M.M.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details 1 no ; Water Structure Of A Hydrophobic Protein At Atomic Resolution. Pentagon Rings Of Water Molecules In Crystals Of Crambin ; US 'PROC.NAT.ACAD.SCI.USA ' 81 ? 6014 1984 'PNASA6 ' '0027-8424 ' 040 ? ? ? ? 2 no ; Structure Of The Hydrophobic Protein Crambin Determined Directly From The Anomalous Scattering Of Sulphur ; UK 'NATURE ' 29 ? 107 1981 'NATUAS ' '0028-0836 ' 006 ? ? ? ? 3 no ; Highly Ordered Crystals Of The Plant Seed Protein Crambin ; UK 'J.MOL.BIOL. ' 12 ? 219 1979 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? loop_ _citation_author.citation_id _citation_author.name 1 'Teeter, M.M.' 2 'Hendrickson, W.A.' 2 'Teeter, M.M.' 3 'Teeter, M.M.' 3 'Hendrickson, W.A.' _reflns.entry_id 1CRN _reflns.d_resolution_high 1.5 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. RESTRAINED LEAST SQUARES (HENDRICKSON,W.A., KONNERT,J.H. COMPUTING IN CRYSTALLOGRAPHY, EDS.DIAMOND,R., RAMASESHAN,S.,VENKATESAN,K. (1980)). ; 4 ; CONFORMATIONAL HETEROGENEITY EXISTS AT ILE 7 AND ILE 25 WHERE CD1 ATOMS TAKE EITHER OF TWO STAGGERED POSSIBILITIES. COMPOSITIONAL HETEROGENEITY ALSO EXISTS AT POSITIONS 22 AND 25. REFINEMENT PARAMETERS SUGGEST THAT RESIDUE 22 IS ABOUT 60/40 PRO/SER AND THAT RESIDUE 25 IS ABOUT 60/40 ILE/LEU. THE HETEROGENEITY AT RESIDUE 22 APPARENTLY CAUSES A DISORDER IN TYR 29 - THE REFINED POSITION OF ITS OH ATOM MAKES AN IMPOSSIBLY SHORT CONTACT OF 2.6 ANGSTROMS WITH ATOM CD OF PRO 22 ON A SCREW-RELATED MOLECULE. THE DEPOSITED COORDINATES ARE ONLY FOR THE MAJOR CONTRIBUTOR AT EACH SITE (PRO 22 AND ILE 25). DEPOSITION OF THE MODEL OF DISORDER AND SOLVENT STRUCTURE IS DEFERRED UNTIL HIGHER RESOLUTION REFINEMENT. THE R-FACTOR FOR THE COMPLETE MODEL INCLUDING HETEROGENEITY AND SOLVENT IS 0.114 ISOTROPIC AND 0.104 ANISOTROPIC AGAINST ALL DATA IN THE 10.0 TO 1.5 ANGSTROM SHELL. ; 5 ; THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES WHEN MAKING USE OF THE SPECIFICATIONS. ; 6 ; CORRECTION. CORRECT RESIDUE NUMBER ON STRAND 1 OF SHEET S1. 03-DEC-81. ; 7 ; CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. ; 8 ; CORRECTION. INSERT NEW PUBLICATION AS REFERENCE 1 AND RENUMBER THE OTHERS. 04-MAR-85. ; 9 ; CORRECTION. CHANGE DEPOSITION DATE FROM 31-APR-81 TO 30-APR-81. 16-APR-87. ; _cell.entry_id 1CRN _cell.length_a 40.960 _cell.length_b 18.650 _cell.length_c 22.520 _cell.angle_alpha 90.00 _cell.angle_beta 90.77 _cell.angle_gamma 90.00 _cell.volume 17204.7 _cell.details ? _cell.Z_PDB 2 _symmetry.entry_id 1CRN _symmetry.space_group_name_H-M 'P 21 ' #################### # # # AUDIT # # # #################### _audit.revision_id 1CRND _audit.creation_date 1981-04-30 _audit.update_record ; 1981-12-03 PDB revision 1CRNA 1983-09-30 PDB revision 1CRNB 1985-03-04 PDB revision 1CRNC 1987-04-16 PDB revision 1CRND 2005-07-15 Converted to mmCIF format by pdb2cif.pl 2.4.3 ; ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 THR 1 2 THR 1 3 CYS 1 4 CYS 1 5 PRO 1 6 SER 1 7 ILE 1 8 VAL 1 9 ALA 1 10 ARG 1 11 SER 1 12 ASN 1 13 PHE 1 14 ASN 1 15 VAL 1 16 CYS 1 17 ARG 1 18 LEU 1 19 PRO 1 20 GLY 1 21 THR 1 22 PRO 1 23 GLU 1 24 ALA 1 25 ILE 1 26 CYS 1 27 ALA 1 28 THR 1 29 TYR 1 30 THR 1 31 GLY 1 32 CYS 1 33 ILE 1 34 ILE 1 35 ILE 1 36 PRO 1 37 GLY 1 38 ALA 1 39 THR 1 40 CYS 1 41 PRO 1 42 GLY 1 43 ASP 1 44 TYR 1 45 ALA 1 46 ASN loop_ _entity.id _entity.type _entity.details 1 polymer ; Protein chain: * ; loop_ _struct_asym.entity_id _struct_asym.id 1 * #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name ALA yes 'C3 H7 N1 O2' "Alanine" ARG yes 'C6 H14 N4 O2' "Arginine" ASN yes 'C4 H8 N2 O3' "Asparagine" ASP yes 'C4 H7 N1 O4' "Aspartic acid" CYS yes 'C3 H7 N1 O2 S1' "Cysteine" GLU yes 'C5 H9 N1 O4' "Glutamic acid" GLY yes 'C2 H5 N1 O2' "Glycine" ILE yes 'C6 H13 N1 O2' "Isoleucine" LEU yes 'C6 H13 N1 O2' "Leucine" PHE yes 'C9 H11 N1 O2' "Phenylalanine" PRO yes 'C5 H9 N1 O2' "Proline" SER yes 'C3 H7 N1 O3' "Serine" THR yes 'C4 H9 N1 O3' "Threonine" TYR yes 'C9 H11 N1 O3' "Tyrosine" VAL yes 'C5 H11 N1 O2' "Valine" ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 1CRN 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 1CRN 'See _atom_sites.fract_transf_matrix[i][j]' .024414 0.000000 -.000328 0.00000 0.000000 .053619 0.000000 0.00000 0.000000 0.000000 .044409 0.00000 #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.label_entity_id _atom_site.id 1 ATOM N N THR * 1 . 17.047 14.099 3.625 1.00 13.79 . 1 1 1 ATOM C CA THR * 1 . 16.967 12.784 4.338 1.00 10.80 . 1 2 1 ATOM C C THR * 1 . 15.685 12.755 5.133 1.00 9.19 . 1 3 1 ATOM O O THR * 1 . 15.268 13.825 5.594 1.00 9.85 . 1 4 1 ATOM C CB THR * 1 . 18.170 12.703 5.337 1.00 13.02 . 1 5 1 ATOM O OG1 THR * 1 . 19.334 12.829 4.463 1.00 15.06 . 1 6 1 ATOM C CG2 THR * 1 . 18.150 11.546 6.304 1.00 14.23 . 1 7 2 ATOM N N THR * 2 . 15.115 11.555 5.265 1.00 7.81 . 1 8 2 ATOM C CA THR * 2 . 13.856 11.469 6.066 1.00 8.31 . 1 9 2 ATOM C C THR * 2 . 14.164 10.785 7.379 1.00 5.80 . 1 10 2 ATOM O O THR * 2 . 14.993 9.862 7.443 1.00 6.94 . 1 11 2 ATOM C CB THR * 2 . 12.732 10.711 5.261 1.00 10.32 . 1 12 2 ATOM O OG1 THR * 2 . 13.308 9.439 4.926 1.00 12.81 . 1 13 2 ATOM C CG2 THR * 2 . 12.484 11.442 3.895 1.00 11.90 . 1 14 3 ATOM N N CYS * 3 . 13.488 11.241 8.417 1.00 5.24 . 1 15 3 ATOM C CA CYS * 3 . 13.660 10.707 9.787 1.00 5.39 . 1 16 3 ATOM C C CYS * 3 . 12.269 10.431 10.323 1.00 4.45 . 1 17 3 ATOM O O CYS * 3 . 11.393 11.308 10.185 1.00 6.54 . 1 18 3 ATOM C CB CYS * 3 . 14.368 11.748 10.691 1.00 5.99 . 1 19 3 ATOM S SG CYS * 3 . 15.885 12.426 10.016 1.00 7.01 . 1 20 4 ATOM N N CYS * 4 . 12.019 9.272 10.928 1.00 3.90 . 1 21 4 ATOM C CA CYS * 4 . 10.646 8.991 11.408 1.00 4.24 . 1 22 4 ATOM C C CYS * 4 . 10.654 8.793 12.919 1.00 3.72 . 1 23 4 ATOM O O CYS * 4 . 11.659 8.296 13.491 1.00 5.30 . 1 24 4 ATOM C CB CYS * 4 . 10.057 7.752 10.682 1.00 4.41 . 1 25 4 ATOM S SG CYS * 4 . 9.837 8.018 8.904 1.00 4.72 . 1 26 5 ATOM N N PRO * 5 . 9.561 9.108 13.563 1.00 3.96 . 1 27 5 ATOM C CA PRO * 5 . 9.448 9.034 15.012 1.00 4.25 . 1 28 5 ATOM C C PRO * 5 . 9.288 7.670 15.606 1.00 4.96 . 1 29 5 ATOM O O PRO * 5 . 9.490 7.519 16.819 1.00 7.44 . 1 30 5 ATOM C CB PRO * 5 . 8.230 9.957 15.345 1.00 5.11 . 1 31 5 ATOM C CG PRO * 5 . 7.338 9.786 14.114 1.00 5.24 . 1 32 5 ATOM C CD PRO * 5 . 8.366 9.804 12.958 1.00 5.20 . 1 33 6 ATOM N N SER * 6 . 8.875 6.686 14.796 1.00 4.83 . 1 34 6 ATOM C CA SER * 6 . 8.673 5.314 15.279 1.00 4.45 . 1 35 6 ATOM C C SER * 6 . 8.753 4.376 14.083 1.00 4.99 . 1 36 6 ATOM O O SER * 6 . 8.726 4.858 12.923 1.00 4.61 . 1 37 6 ATOM C CB SER * 6 . 7.340 5.121 15.996 1.00 5.05 . 1 38 6 ATOM O OG SER * 6 . 6.274 5.220 15.031 1.00 6.39 . 1 39 7 ATOM N N ILE * 7 . 8.881 3.075 14.358 1.00 4.94 . 1 40 7 ATOM C CA ILE * 7 . 8.912 2.083 13.258 1.00 6.33 . 1 41 7 ATOM C C ILE * 7 . 7.581 2.090 12.506 1.00 5.32 . 1 42 7 ATOM O O ILE * 7 . 7.670 2.031 11.245 1.00 6.85 . 1 43 7 ATOM C CB ILE * 7 . 9.207 .677 13.924 1.00 8.43 . 1 44 7 ATOM C CG1 ILE * 7 . 10.714 .702 14.312 1.00 9.78 . 1 45 7 ATOM C CG2 ILE * 7 . 8.811 -.477 12.969 1.00 11.70 . 1 46 7 ATOM C CD1 ILE * 7 . 11.185 -.516 15.142 1.00 9.92 . 1 47 8 ATOM N N VAL * 8 . 6.458 2.162 13.159 1.00 5.02 . 1 48 8 ATOM C CA VAL * 8 . 5.145 2.209 12.453 1.00 6.93 . 1 49 8 ATOM C C VAL * 8 . 5.115 3.379 11.461 1.00 5.39 . 1 50 8 ATOM O O VAL * 8 . 4.664 3.268 10.343 1.00 6.30 . 1 51 8 ATOM C CB VAL * 8 . 3.995 2.354 13.478 1.00 9.64 . 1 52 8 ATOM C CG1 VAL * 8 . 2.716 2.891 12.869 1.00 13.85 . 1 53 8 ATOM C CG2 VAL * 8 . 3.758 1.032 14.208 1.00 11.97 . 1 54 9 ATOM N N ALA * 9 . 5.606 4.546 11.941 1.00 3.73 . 1 55 9 ATOM C CA ALA * 9 . 5.598 5.767 11.082 1.00 3.56 . 1 56 9 ATOM C C ALA * 9 . 6.441 5.527 9.850 1.00 4.13 . 1 57 9 ATOM O O ALA * 9 . 6.052 5.933 8.744 1.00 4.36 . 1 58 9 ATOM C CB ALA * 9 . 6.022 6.977 11.891 1.00 4.80 . 1 59 10 ATOM N N ARG * 10 . 7.647 4.909 10.005 1.00 3.73 . 1 60 10 ATOM C CA ARG * 10 . 8.496 4.609 8.837 1.00 3.38 . 1 61 10 ATOM C C ARG * 10 . 7.798 3.609 7.876 1.00 3.47 . 1 62 10 ATOM O O ARG * 10 . 7.878 3.778 6.651 1.00 4.67 . 1 63 10 ATOM C CB ARG * 10 . 9.847 4.020 9.305 1.00 3.95 . 1 64 10 ATOM C CG ARG * 10 . 10.752 3.607 8.149 1.00 4.55 . 1 65 10 ATOM C CD ARG * 10 . 11.226 4.699 7.244 1.00 5.89 . 1 66 10 ATOM N NE ARG * 10 . 12.143 5.571 8.035 1.00 6.20 . 1 67 10 ATOM C CZ ARG * 10 . 12.758 6.609 7.443 1.00 7.52 . 1 68 10 ATOM N NH1 ARG * 10 . 12.539 6.932 6.158 1.00 10.68 . 1 69 10 ATOM N NH2 ARG * 10 . 13.601 7.322 8.202 1.00 9.48 . 1 70 11 ATOM N N SER * 11 . 7.186 2.582 8.445 1.00 5.19 . 1 71 11 ATOM C CA SER * 11 . 6.500 1.584 7.565 1.00 4.60 . 1 72 11 ATOM C C SER * 11 . 5.382 2.313 6.773 1.00 4.84 . 1 73 11 ATOM O O SER * 11 . 5.213 2.016 5.557 1.00 5.84 . 1 74 11 ATOM C CB SER * 11 . 5.908 .462 8.400 1.00 5.91 . 1 75 11 ATOM O OG SER * 11 . 6.990 -.272 9.012 1.00 8.38 . 1 76 12 ATOM N N ASN * 12 . 4.648 3.182 7.446 1.00 3.54 . 1 77 12 ATOM C CA ASN * 12 . 3.545 3.935 6.751 1.00 4.57 . 1 78 12 ATOM C C ASN * 12 . 4.107 4.851 5.691 1.00 4.14 . 1 79 12 ATOM O O ASN * 12 . 3.536 5.001 4.617 1.00 5.52 . 1 80 12 ATOM C CB ASN * 12 . 2.663 4.677 7.748 1.00 6.42 . 1 81 12 ATOM C CG ASN * 12 . 1.802 3.735 8.610 1.00 8.25 . 1 82 12 ATOM O OD1 ASN * 12 . 1.567 2.613 8.165 1.00 12.72 . 1 83 12 ATOM N ND2 ASN * 12 . 1.394 4.252 9.767 1.00 9.92 . 1 84 13 ATOM N N PHE * 13 . 5.259 5.498 6.005 1.00 3.43 . 1 85 13 ATOM C CA PHE * 13 . 5.929 6.358 5.055 1.00 3.49 . 1 86 13 ATOM C C PHE * 13 . 6.304 5.578 3.799 1.00 3.40 . 1 87 13 ATOM O O PHE * 13 . 6.136 6.072 2.653 1.00 4.07 . 1 88 13 ATOM C CB PHE * 13 . 7.183 6.994 5.754 1.00 5.48 . 1 89 13 ATOM C CG PHE * 13 . 7.884 8.006 4.883 1.00 5.57 . 1 90 13 ATOM C CD1 PHE * 13 . 8.906 7.586 4.027 1.00 6.99 . 1 91 13 ATOM C CD2 PHE * 13 . 7.532 9.373 4.983 1.00 6.52 . 1 92 13 ATOM C CE1 PHE * 13 . 9.560 8.539 3.194 1.00 8.20 . 1 93 13 ATOM C CE2 PHE * 13 . 8.176 10.281 4.145 1.00 6.34 . 1 94 13 ATOM C CZ PHE * 13 . 9.141 9.845 3.292 1.00 6.84 . 1 95 14 ATOM N N ASN * 14 . 6.900 4.390 3.989 1.00 3.64 . 1 96 14 ATOM C CA ASN * 14 . 7.331 3.607 2.791 1.00 4.31 . 1 97 14 ATOM C C ASN * 14 . 6.116 3.210 1.915 1.00 3.98 . 1 98 14 ATOM O O ASN * 14 . 6.240 3.144 .684 1.00 6.22 . 1 99 14 ATOM C CB ASN * 14 . 8.145 2.404 3.240 1.00 5.81 . 1 100 14 ATOM C CG ASN * 14 . 9.555 2.856 3.730 1.00 6.82 . 1 101 14 ATOM O OD1 ASN * 14 . 10.013 3.895 3.323 1.00 9.43 . 1 102 14 ATOM N ND2 ASN * 14 . 10.120 1.956 4.539 1.00 8.21 . 1 103 15 ATOM N N VAL * 15 . 4.993 2.927 2.571 1.00 3.76 . 1 104 15 ATOM C CA VAL * 15 . 3.782 2.599 1.742 1.00 3.98 . 1 105 15 ATOM C C VAL * 15 . 3.296 3.871 1.004 1.00 3.80 . 1 106 15 ATOM O O VAL * 15 . 2.947 3.817 -.189 1.00 4.85 . 1 107 15 ATOM C CB VAL * 15 . 2.698 1.953 2.608 1.00 4.71 . 1 108 15 ATOM C CG1 VAL * 15 . 1.384 1.826 1.806 1.00 6.67 . 1 109 15 ATOM C CG2 VAL * 15 . 3.174 .533 3.005 1.00 6.26 . 1 110 16 ATOM N N CYS * 16 . 3.321 4.987 1.720 1.00 3.79 . 1 111 16 ATOM C CA CYS * 16 . 2.890 6.285 1.126 1.00 3.54 . 1 112 16 ATOM C C CYS * 16 . 3.687 6.597 -.111 1.00 3.48 . 1 113 16 ATOM O O CYS * 16 . 3.200 7.147 -1.103 1.00 4.63 . 1 114 16 ATOM C CB CYS * 16 . 3.039 7.369 2.240 1.00 4.58 . 1 115 16 ATOM S SG CYS * 16 . 2.559 9.014 1.649 1.00 5.66 . 1 116 17 ATOM N N ARG * 17 . 4.997 6.227 -.100 1.00 3.99 . 1 117 17 ATOM C CA ARG * 17 . 5.895 6.489 -1.213 1.00 3.83 . 1 118 17 ATOM C C ARG * 17 . 5.738 5.560 -2.409 1.00 3.79 . 1 119 17 ATOM O O ARG * 17 . 6.228 5.901 -3.507 1.00 5.39 . 1 120 17 ATOM C CB ARG * 17 . 7.370 6.507 -.731 1.00 4.11 . 1 121 17 ATOM C CG ARG * 17 . 7.717 7.687 .206 1.00 4.69 . 1 122 17 ATOM C CD ARG * 17 . 7.949 8.947 -.615 1.00 5.10 . 1 123 17 ATOM N NE ARG * 17 . 9.212 8.856 -1.337 1.00 4.71 . 1 124 17 ATOM C CZ ARG * 17 . 9.537 9.533 -2.431 1.00 5.28 . 1 125 17 ATOM N NH1 ARG * 17 . 8.659 10.350 -3.032 1.00 6.67 . 1 126 17 ATOM N NH2 ARG * 17 . 10.793 9.491 -2.899 1.00 6.41 . 1 127 18 ATOM N N LEU * 18 . 5.051 4.411 -2.204 1.00 4.70 . 1 128 18 ATOM C CA LEU * 18 . 4.933 3.431 -3.326 1.00 5.46 . 1 129 18 ATOM C C LEU * 18 . 4.397 4.014 -4.620 1.00 5.13 . 1 130 18 ATOM O O LEU * 18 . 4.988 3.755 -5.687 1.00 5.55 . 1 131 18 ATOM C CB LEU * 18 . 4.196 2.184 -2.863 1.00 6.47 . 1 132 18 ATOM C CG LEU * 18 . 4.960 1.178 -1.991 1.00 7.43 . 1 133 18 ATOM C CD1 LEU * 18 . 3.907 .097 -1.634 1.00 8.70 . 1 134 18 ATOM C CD2 LEU * 18 . 6.129 .606 -2.768 1.00 9.39 . 1 135 19 ATOM N N PRO * 19 . 3.329 4.795 -4.543 1.00 4.28 . 1 136 19 ATOM C CA PRO * 19 . 2.792 5.376 -5.797 1.00 5.38 . 1 137 19 ATOM C C PRO * 19 . 3.573 6.540 -6.322 1.00 6.30 . 1 138 19 ATOM O O PRO * 19 . 3.260 7.045 -7.422 1.00 9.62 . 1 139 19 ATOM C CB PRO * 19 . 1.358 5.766 -5.472 1.00 5.87 . 1 140 19 ATOM C CG PRO * 19 . 1.223 5.694 -3.993 1.00 6.47 . 1 141 19 ATOM C CD PRO * 19 . 2.421 4.941 -3.408 1.00 6.45 . 1 142 20 ATOM N N GLY * 20 . 4.565 7.047 -5.559 1.00 4.94 . 1 143 20 ATOM C CA GLY * 20 . 5.366 8.191 -6.018 1.00 5.39 . 1 144 20 ATOM C C GLY * 20 . 5.007 9.481 -5.280 1.00 5.03 . 1 145 20 ATOM O O GLY * 20 . 5.535 10.510 -5.730 1.00 7.34 . 1 146 21 ATOM N N THR * 21 . 4.181 9.438 -4.262 1.00 4.10 . 1 147 21 ATOM C CA THR * 21 . 3.767 10.609 -3.513 1.00 3.94 . 1 148 21 ATOM C C THR * 21 . 5.017 11.397 -3.042 1.00 3.96 . 1 149 21 ATOM O O THR * 21 . 5.947 10.757 -2.523 1.00 5.82 . 1 150 21 ATOM C CB THR * 21 . 2.992 10.188 -2.225 1.00 4.13 . 1 151 21 ATOM O OG1 THR * 21 . 2.051 9.144 -2.623 1.00 5.45 . 1 152 21 ATOM C CG2 THR * 21 . 2.260 11.349 -1.551 1.00 5.41 . 1 153 22 ATOM N N PRO * 22 . 4.971 12.703 -3.176 1.00 5.04 . 1 154 22 ATOM C CA PRO * 22 . 6.143 13.513 -2.696 1.00 4.69 . 1 155 22 ATOM C C PRO * 22 . 6.400 13.233 -1.225 1.00 4.19 . 1 156 22 ATOM O O PRO * 22 . 5.485 13.061 -.382 1.00 4.47 . 1 157 22 ATOM C CB PRO * 22 . 5.703 14.969 -2.920 1.00 7.12 . 1 158 22 ATOM C CG PRO * 22 . 4.676 14.893 -3.996 1.00 7.03 . 1 159 22 ATOM C CD PRO * 22 . 3.964 13.567 -3.811 1.00 4.90 . 1 160 23 ATOM N N GLU * 23 . 7.728 13.297 -.921 1.00 5.16 . 1 161 23 ATOM C CA GLU * 23 . 8.114 13.103 .500 1.00 5.31 . 1 162 23 ATOM C C GLU * 23 . 7.427 14.073 1.410 1.00 4.11 . 1 163 23 ATOM O O GLU * 23 . 7.036 13.682 2.540 1.00 5.11 . 1 164 23 ATOM C CB GLU * 23 . 9.648 13.285 .660 1.00 6.16 . 1 165 23 ATOM C CG GLU * 23 . 10.440 12.093 .063 1.00 7.48 . 1 166 23 ATOM C CD GLU * 23 . 11.941 12.170 .391 1.00 9.40 . 1 167 23 ATOM O OE1 GLU * 23 . 12.416 13.225 .681 1.00 10.40 . 1 168 23 ATOM O OE2 GLU * 23 . 12.539 11.070 .292 1.00 13.32 . 1 169 24 ATOM N N ALA * 24 . 7.212 15.334 .966 1.00 4.56 . 1 170 24 ATOM C CA ALA * 24 . 6.614 16.317 1.913 1.00 4.49 . 1 171 24 ATOM C C ALA * 24 . 5.212 15.936 2.350 1.00 4.10 . 1 172 24 ATOM O O ALA * 24 . 4.782 16.166 3.495 1.00 5.64 . 1 173 24 ATOM C CB ALA * 24 . 6.605 17.695 1.246 1.00 5.80 . 1 174 25 ATOM N N ILE * 25 . 4.445 15.318 1.405 1.00 4.37 . 1 175 25 ATOM C CA ILE * 25 . 3.074 14.894 1.756 1.00 5.44 . 1 176 25 ATOM C C ILE * 25 . 3.085 13.643 2.645 1.00 4.32 . 1 177 25 ATOM O O ILE * 25 . 2.315 13.523 3.578 1.00 4.72 . 1 178 25 ATOM C CB ILE * 25 . 2.204 14.637 .462 1.00 6.42 . 1 179 25 ATOM C CG1 ILE * 25 . 1.815 16.048 -.129 1.00 7.50 . 1 180 25 ATOM C CG2 ILE * 25 . .903 13.864 .811 1.00 7.65 . 1 181 25 ATOM C CD1 ILE * 25 . .756 16.761 .757 1.00 7.80 . 1 182 26 ATOM N N CYS * 26 . 4.032 12.764 2.313 1.00 3.92 . 1 183 26 ATOM C CA CYS * 26 . 4.180 11.549 3.187 1.00 4.37 . 1 184 26 ATOM C C CYS * 26 . 4.632 11.944 4.596 1.00 3.95 . 1 185 26 ATOM O O CYS * 26 . 4.227 11.252 5.547 1.00 4.74 . 1 186 26 ATOM C CB CYS * 26 . 5.038 10.518 2.539 1.00 4.63 . 1 187 26 ATOM S SG CYS * 26 . 4.349 9.794 1.022 1.00 5.61 . 1 188 27 ATOM N N ALA * 27 . 5.408 13.012 4.694 1.00 3.89 . 1 189 27 ATOM C CA ALA * 27 . 5.879 13.502 6.026 1.00 4.43 . 1 190 27 ATOM C C ALA * 27 . 4.696 13.908 6.882 1.00 4.26 . 1 191 27 ATOM O O ALA * 27 . 4.528 13.422 8.025 1.00 5.44 . 1 192 27 ATOM C CB ALA * 27 . 6.880 14.615 5.830 1.00 5.36 . 1 193 28 ATOM N N THR * 28 . 3.827 14.802 6.358 1.00 4.53 . 1 194 28 ATOM C CA THR * 28 . 2.691 15.221 7.194 1.00 5.08 . 1 195 28 ATOM C C THR * 28 . 1.672 14.132 7.434 1.00 4.62 . 1 196 28 ATOM O O THR * 28 . .947 14.112 8.468 1.00 7.80 . 1 197 28 ATOM C CB THR * 28 . 1.986 16.520 6.614 1.00 6.03 . 1 198 28 ATOM O OG1 THR * 28 . 1.664 16.221 5.230 1.00 7.19 . 1 199 28 ATOM C CG2 THR * 28 . 2.914 17.739 6.700 1.00 7.34 . 1 200 29 ATOM N N TYR * 29 . 1.621 13.190 6.511 1.00 5.01 . 1 201 29 ATOM C CA TYR * 29 . .715 12.045 6.657 1.00 6.60 . 1 202 29 ATOM C C TYR * 29 . 1.125 11.125 7.815 1.00 4.92 . 1 203 29 ATOM O O TYR * 29 . .286 10.632 8.545 1.00 7.13 . 1 204 29 ATOM C CB TYR * 29 . .755 11.229 5.322 1.00 9.66 . 1 205 29 ATOM C CG TYR * 29 . -.203 10.044 5.354 1.00 11.56 . 1 206 29 ATOM C CD1 TYR * 29 . -1.547 10.337 5.645 1.00 12.85 . 1 207 29 ATOM C CD2 TYR * 29 . .193 8.750 5.100 1.00 14.44 . 1 208 29 ATOM C CE1 TYR * 29 . -2.496 9.329 5.673 1.00 16.61 . 1 209 29 ATOM C CE2 TYR * 29 . -.801 7.705 5.156 1.00 17.11 . 1 210 29 ATOM C CZ TYR * 29 . -2.079 8.031 5.430 1.00 19.99 . 1 211 29 ATOM O OH TYR * 29 . -3.097 7.057 5.458 1.00 28.98 . 1 212 30 ATOM N N THR * 30 . 2.470 10.984 7.995 1.00 5.31 . 1 213 30 ATOM C CA THR * 30 . 2.986 9.994 8.950 1.00 5.70 . 1 214 30 ATOM C C THR * 30 . 3.609 10.505 10.230 1.00 6.28 . 1 215 30 ATOM O O THR * 30 . 3.766 9.715 11.186 1.00 8.77 . 1 216 30 ATOM C CB THR * 30 . 4.076 9.103 8.225 1.00 6.55 . 1 217 30 ATOM O OG1 THR * 30 . 5.125 10.027 7.824 1.00 6.57 . 1 218 30 ATOM C CG2 THR * 30 . 3.493 8.324 7.035 1.00 7.29 . 1 219 31 ATOM N N GLY * 31 . 3.984 11.764 10.241 1.00 4.99 . 1 220 31 ATOM C CA GLY * 31 . 4.769 12.336 11.360 1.00 5.50 . 1 221 31 ATOM C C GLY * 31 . 6.255 12.243 11.106 1.00 4.19 . 1 222 31 ATOM O O GLY * 31 . 7.037 12.750 11.954 1.00 6.12 . 1 223 32 ATOM N N CYS * 32 . 6.710 11.631 9.992 1.00 4.30 . 1 224 32 ATOM C CA CYS * 32 . 8.140 11.694 9.635 1.00 4.89 . 1 225 32 ATOM C C CYS * 32 . 8.500 13.141 9.206 1.00 5.50 . 1 226 32 ATOM O O CYS * 32 . 7.581 13.949 8.944 1.00 5.82 . 1 227 32 ATOM C CB CYS * 32 . 8.504 10.686 8.530 1.00 4.66 . 1 228 32 ATOM S SG CYS * 32 . 8.048 8.987 8.881 1.00 5.33 . 1 229 33 ATOM N N ILE * 33 . 9.793 13.410 9.173 1.00 6.02 . 1 230 33 ATOM C CA ILE * 33 . 10.280 14.760 8.823 1.00 5.24 . 1 231 33 ATOM C C ILE * 33 . 11.346 14.658 7.743 1.00 5.16 . 1 232 33 ATOM O O ILE * 33 . 11.971 13.583 7.552 1.00 7.19 . 1 233 33 ATOM C CB ILE * 33 . 10.790 15.535 10.085 1.00 5.49 . 1 234 33 ATOM C CG1 ILE * 33 . 12.059 14.803 10.671 1.00 6.85 . 1 235 33 ATOM C CG2 ILE * 33 . 9.684 15.686 11.138 1.00 6.45 . 1 236 33 ATOM C CD1 ILE * 33 . 12.733 15.676 11.781 1.00 8.94 . 1 237 34 ATOM N N ILE * 34 . 11.490 15.773 7.038 1.00 5.52 . 1 238 34 ATOM C CA ILE * 34 . 12.552 15.877 6.036 1.00 6.82 . 1 239 34 ATOM C C ILE * 34 . 13.590 16.917 6.560 1.00 6.92 . 1 240 34 ATOM O O ILE * 34 . 13.168 18.006 6.945 1.00 9.22 . 1 241 34 ATOM C CB ILE * 34 . 11.987 16.360 4.681 1.00 8.11 . 1 242 34 ATOM C CG1 ILE * 34 . 10.914 15.338 4.163 1.00 9.59 . 1 243 34 ATOM C CG2 ILE * 34 . 13.131 16.517 3.629 1.00 9.73 . 1 244 34 ATOM C CD1 ILE * 34 . 10.151 16.024 2.938 1.00 13.41 . 1 245 35 ATOM N N ILE * 35 . 14.856 16.493 6.536 1.00 7.06 . 1 246 35 ATOM C CA ILE * 35 . 15.930 17.454 6.941 1.00 7.52 . 1 247 35 ATOM C C ILE * 35 . 16.913 17.550 5.819 1.00 6.63 . 1 248 35 ATOM O O ILE * 35 . 17.097 16.660 4.970 1.00 7.90 . 1 249 35 ATOM C CB ILE * 35 . 16.622 16.995 8.285 1.00 8.07 . 1 250 35 ATOM C CG1 ILE * 35 . 17.360 15.651 8.067 1.00 9.41 . 1 251 35 ATOM C CG2 ILE * 35 . 15.592 16.974 9.434 1.00 9.46 . 1 252 35 ATOM C CD1 ILE * 35 . 18.298 15.206 9.219 1.00 9.85 . 1 253 36 ATOM N N PRO * 36 . 17.664 18.669 5.806 1.00 8.07 . 1 254 36 ATOM C CA PRO * 36 . 18.635 18.861 4.738 1.00 8.78 . 1 255 36 ATOM C C PRO * 36 . 19.925 18.042 4.949 1.00 8.31 . 1 256 36 ATOM O O PRO * 36 . 20.593 17.742 3.945 1.00 9.09 . 1 257 36 ATOM C CB PRO * 36 . 18.945 20.364 4.783 1.00 9.67 . 1 258 36 ATOM C CG PRO * 36 . 18.238 20.937 5.908 1.00 10.15 . 1 259 36 ATOM C CD PRO * 36 . 17.371 19.900 6.596 1.00 9.53 . 1 260 37 ATOM N N GLY * 37 . 20.172 17.730 6.217 1.00 8.48 . 1 261 37 ATOM C CA GLY * 37 . 21.452 16.969 6.513 1.00 9.20 . 1 262 37 ATOM C C GLY * 37 . 21.143 15.478 6.427 1.00 10.41 . 1 263 37 ATOM O O GLY * 37 . 20.138 15.023 5.878 1.00 12.06 . 1 264 38 ATOM N N ALA * 38 . 22.055 14.701 7.032 1.00 9.24 . 1 265 38 ATOM C CA ALA * 38 . 22.019 13.242 7.020 1.00 9.24 . 1 266 38 ATOM C C ALA * 38 . 21.944 12.628 8.396 1.00 9.60 . 1 267 38 ATOM O O ALA * 38 . 21.869 11.387 8.435 1.00 13.65 . 1 268 38 ATOM C CB ALA * 38 . 23.246 12.697 6.275 1.00 10.43 . 1 269 39 ATOM N N THR * 39 . 21.894 13.435 9.436 1.00 8.70 . 1 270 39 ATOM C CA THR * 39 . 21.936 12.911 10.809 1.00 9.46 . 1 271 39 ATOM C C THR * 39 . 20.615 13.191 11.521 1.00 8.32 . 1 272 39 ATOM O O THR * 39 . 20.357 14.317 11.948 1.00 9.89 . 1 273 39 ATOM C CB THR * 39 . 23.131 13.601 11.593 1.00 10.72 . 1 274 39 ATOM O OG1 THR * 39 . 24.284 13.401 10.709 1.00 11.66 . 1 275 39 ATOM C CG2 THR * 39 . 23.340 12.935 12.962 1.00 11.81 . 1 276 40 ATOM N N CYS * 40 . 19.827 12.110 11.642 1.00 7.64 . 1 277 40 ATOM C CA CYS * 40 . 18.504 12.312 12.298 1.00 8.05 . 1 278 40 ATOM C C CYS * 40 . 18.684 12.451 13.784 1.00 7.63 . 1 279 40 ATOM O O CYS * 40 . 19.533 11.718 14.362 1.00 9.64 . 1 280 40 ATOM C CB CYS * 40 . 17.582 11.117 11.996 1.00 7.80 . 1 281 40 ATOM S SG CYS * 40 . 17.199 10.929 10.237 1.00 7.30 . 1 282 41 ATOM N N PRO * 41 . 17.880 13.266 14.426 1.00 8.00 . 1 283 41 ATOM C CA PRO * 41 . 17.924 13.421 15.877 1.00 8.96 . 1 284 41 ATOM C C PRO * 41 . 17.392 12.206 16.594 1.00 9.06 . 1 285 41 ATOM O O PRO * 41 . 16.652 11.368 16.033 1.00 8.82 . 1 286 41 ATOM C CB PRO * 41 . 17.076 14.658 16.145 1.00 10.39 . 1 287 41 ATOM C CG PRO * 41 . 16.098 14.689 14.997 1.00 10.99 . 1 288 41 ATOM C CD PRO * 41 . 16.859 14.150 13.779 1.00 10.49 . 1 289 42 ATOM N N GLY * 42 . 17.728 12.124 17.884 1.00 7.55 . 1 290 42 ATOM C CA GLY * 42 . 17.334 10.956 18.691 1.00 8.00 . 1 291 42 ATOM C C GLY * 42 . 15.875 10.688 18.871 1.00 7.22 . 1 292 42 ATOM O O GLY * 42 . 15.434 9.550 19.166 1.00 8.41 . 1 293 43 ATOM N N ASP * 43 . 15.036 11.747 18.715 1.00 5.54 . 1 294 43 ATOM C CA ASP * 43 . 13.564 11.573 18.836 1.00 5.85 . 1 295 43 ATOM C C ASP * 43 . 12.936 11.227 17.470 1.00 5.87 . 1 296 43 ATOM O O ASP * 43 . 11.720 11.040 17.428 1.00 7.29 . 1 297 43 ATOM C CB ASP * 43 . 12.933 12.737 19.580 1.00 6.72 . 1 298 43 ATOM C CG ASP * 43 . 13.140 14.094 18.958 1.00 8.59 . 1 299 43 ATOM O OD1 ASP * 43 . 14.109 14.303 18.212 1.00 9.59 . 1 300 43 ATOM O OD2 ASP * 43 . 12.267 14.963 19.265 1.00 11.45 . 1 301 44 ATOM N N TYR * 44 . 13.725 11.174 16.425 1.00 5.22 . 1 302 44 ATOM C CA TYR * 44 . 13.257 10.745 15.081 1.00 5.56 . 1 303 44 ATOM C C TYR * 44 . 14.275 9.687 14.612 1.00 4.61 . 1 304 44 ATOM O O TYR * 44 . 14.930 9.862 13.568 1.00 6.04 . 1 305 44 ATOM C CB TYR * 44 . 13.200 11.914 14.071 1.00 5.41 . 1 306 44 ATOM C CG TYR * 44 . 12.000 12.819 14.399 1.00 5.34 . 1 307 44 ATOM C CD1 TYR * 44 . 12.119 13.853 15.332 1.00 6.59 . 1 308 44 ATOM C CD2 TYR * 44 . 10.775 12.617 13.762 1.00 5.94 . 1 309 44 ATOM C CE1 TYR * 44 . 11.045 14.675 15.610 1.00 5.97 . 1 310 44 ATOM C CE2 TYR * 44 . 9.676 13.433 14.048 1.00 5.17 . 1 311 44 ATOM C CZ TYR * 44 . 9.802 14.456 14.996 1.00 5.96 . 1 312 44 ATOM O OH TYR * 44 . 8.740 15.265 15.269 1.00 8.60 . 1 313 45 ATOM N N ALA * 45 . 14.342 8.640 15.422 1.00 4.76 . 1 314 45 ATOM C CA ALA * 45 . 15.445 7.667 15.246 1.00 5.89 . 1 315 45 ATOM C C ALA * 45 . 15.171 6.533 14.280 1.00 6.67 . 1 316 45 ATOM O O ALA * 45 . 16.093 5.705 14.039 1.00 7.56 . 1 317 45 ATOM C CB ALA * 45 . 15.680 7.099 16.682 1.00 6.82 . 1 318 46 ATOM N N ASN * 46 . 13.966 6.502 13.739 1.00 5.80 . 1 319 46 ATOM C CA ASN * 46 . 13.512 5.395 12.878 1.00 6.15 . 1 320 46 ATOM C C ASN * 46 . 13.311 5.853 11.455 1.00 6.61 . 1 321 46 ATOM O O ASN * 46 . 13.733 6.929 11.026 1.00 7.18 . 1 322 46 ATOM C CB ASN * 46 . 12.266 4.769 13.501 1.00 7.27 . 1 323 46 ATOM C CG ASN * 46 . 12.538 4.304 14.922 1.00 7.98 . 1 324 46 ATOM O OD1 ASN * 46 . 11.982 4.849 15.886 1.00 11.00 . 1 325 46 ATOM N ND2 ASN * 46 . 13.407 3.298 15.015 1.00 10.32 . 1 326 46 ATOM O OXT ASN * 46 . 12.703 4.973 10.746 1.00 7.86 . 1 327 #46 # TER . . ASN * 46 . . . . . . . 1 328 #################### # # # DATABASE_2 # # # #################### _database_2.database_id PDB _database_2.database_code 1CRN #################### # # # DATABASE_PDB_REV # # # #################### loop_ _database_PDB_rev.date_original _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.mod_type _database_PDB_rev.status _database_PDB_rev.replaced_by _database_PDB_rev.replaces 1981-04-30 5 1987-04-16 1 . . . 1981-04-30 4 1985-03-04 1 . . . 1981-04-30 3 1983-09-30 1 . . . 1981-04-30 2 1981-12-03 1 . . . 1981-04-30 1 1981-07-28 0 . . . loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.details _database_PDB_rev_record.type 5 1CRND HEADER 4 1CRNC REMARK 3 1CRNB REVDAT 2 1CRNA SHEET #################### # # # STRUCT_BIOL # # # #################### loop_ _struct_biol.id _struct_biol.details 1CRN 'PLANT SEED PROTEIN ' * . loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details 1CRN * 1_555 . * * 1_555 . ############################## # # # STRUCT_CONN_TYPE # # # ############################## loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference . 'unknown bond type from PDB entry' ? saltbr 'salt bridge from PDB entry' ? hydrog 'hydrogen bond from PDB entry' ? disulf 'disulfide bridge from PDB entry' ? ############################## # # # STRUCT_CONN # # # ############################## loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_alt_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_alt_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.pdb2cif_ptnr1_atom_site_id _struct_conn.ptnr1_label_seq_id _struct_conn.pdb2cif_ptnr2_atom_site_id _struct_conn.ptnr2_label_seq_id 1 . CYS * 3 CB . . . CYS * 3 SG . . . 19 3 20 3 2 disulf CYS * 3 SG . . . CYS * 40 SG . . . 20 3 282 40 3 . CYS * 4 CB . . . CYS * 4 SG . . . 25 4 26 4 4 disulf CYS * 4 SG . . . CYS * 32 SG . . . 26 4 229 32 5 . CYS * 16 CB . . . CYS * 16 SG . . . 115 16 116 16 6 disulf CYS * 16 SG . . . CYS * 26 SG . . . 116 16 188 26 7 . CYS * 26 CB . . . CYS * 26 SG . . . 187 26 188 26 8 . CYS * 32 CB . . . CYS * 32 SG . . . 228 32 229 32 9 . CYS * 40 CB . . . CYS * 40 SG . . . 281 40 282 40 #################### # # # STRUCT_CONF # # # #################### loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'From PDB' . TURN_P 'From PDB' . loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_auth_seq_id _struct_conf.details _struct_conf.beg_label_seq_id _struct_conf.end_label_seq_id helix_H1 HELX_RH_AL_P ILE * 7 PRO * 19 '3/10 CONFORMATION RES 17,19' 7 19 helix_H2 HELX_RH_AL_P GLU * 23 THR * 30 'DISTORTED 3/10 AT RES 30' 23 30 turn_T1 TURN_P PRO * 41 TYR * 44 '' 41 44 ################ # # # STRUCT_SHEET # # # ################ loop_ _struct_sheet.id _struct_sheet.number_strands S1 2 loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_auth_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_auth_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_auth_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_auth_seq_id _struct_sheet_hbond.range_2_end_label_atom_id _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_2_end_label_seq_id S1 1_S1 2_S1 . . . . . . . . . . . . loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense S1 1_S1 2_S1 +1 anti-parallel loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_seq_id S1 1_S1 THR * 1 CYS * 4 1 4 S1 2_S1 CYS * 32 ILE * 35 32 35 ########################## # # # PDBX_POLY_SEQ_SCHEME # # # ########################## loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.auth_num _pdbx_poly_seq_scheme.pdb_strand_id * 1 1 THR 1 1_S1 * 1 2 THR 2 1_S1 * 1 3 CYS 3 1_S1 * 1 4 CYS 4 1_S1 * 1 5 PRO 5 . * 1 6 SER 6 . * 1 7 ILE 7 . * 1 8 VAL 8 . * 1 9 ALA 9 . * 1 10 ARG 10 . * 1 11 SER 11 . * 1 12 ASN 12 . * 1 13 PHE 13 . * 1 14 ASN 14 . * 1 15 VAL 15 . * 1 16 CYS 16 . * 1 17 ARG 17 . * 1 18 LEU 18 . * 1 19 PRO 19 . * 1 20 GLY 20 . * 1 21 THR 21 . * 1 22 PRO 22 . * 1 23 GLU 23 . * 1 24 ALA 24 . * 1 25 ILE 25 . * 1 26 CYS 26 . * 1 27 ALA 27 . * 1 28 THR 28 . * 1 29 TYR 29 . * 1 30 THR 30 . * 1 31 GLY 31 . * 1 32 CYS 32 2_S1 * 1 33 ILE 33 2_S1 * 1 34 ILE 34 2_S1 * 1 35 ILE 35 2_S1 * 1 36 PRO 36 . * 1 37 GLY 37 . * 1 38 ALA 38 . * 1 39 THR 39 . * 1 40 CYS 40 . * 1 41 PRO 41 . * 1 42 GLY 42 . * 1 43 ASP 43 . * 1 44 TYR 44 . * 1 45 ALA 45 . * 1 46 ASN 46 . ######################## # # # PUBL_MANUSCRIPT_INCL # # # ######################## loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 1CRN '_struct_conn.pdb2cif_ptnr1_atom_site_id' '_atom_site.id of partner 1 of structure connection' no 1CRN '_struct_conn.pdb2cif_ptnr2_atom_site_id' '_atom_site.id of partner 2 of structure connection' no ############################################### # This file was converted automatically from # # PDB format to mmCIF format by the program # # pdb2cif version 2.4.3 15 Jul 2005 # # by # # Phil Bourne, Herbert J. Bernstein and # # Frances C. Bernstein # # # # This work was supported in part by IUCr # # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # # NLM and DOE (for FCB prior to 1998), and # # and NSFgrant no. BIR 9310154 (for PEB) # # # # # # Conversion from PDB format to mmCIF is a # # complex process. This file should be # # reviewed carefully before use. # # # # Even though the authors of pdb2cif have # # made a good faith effort to ensure that # # pdb2cif performs according to its # # documentation, and we would greatly # # appreciate hearing of any problems you # # may encounter, the program pdb2cif and # # any files created by pdb2cif are provided # # **AS IS** without any warrantee as to # # correctness, merchantability or fitness # # for any particular or general use. # # # # THE RESPONSIBILITY FOR ANY ADVERSE # # CONSEQUENCES FROM THE USE OF THE PROGRAM # # PDB2CIF OR ANY FILE OR FILES CREATED BY IT # # LIES SOLELY WITH THE USERS OF THE PROGRAM # # AND FILE OR FILES AND NOT WITH AUTHORS OF # # PDB2CIF # # # # The program pdb2cif is available from # # http://www.bernstein-plus-sons.com # # /software/pdb2cif or # # the IUCr and its mirrors (see # # http://www.iucr.org/iucr-top/cif # # /software/pdb2cif) or # # SDSC (see # # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # # NDB and its mirrors (see # # http://ndbserver.rutgers.edu/mmcif # # /software/pdb2cif) # # and the NDB mirror sites # # # # See H. Bernstein, F. Bernstein, # # P. E. Bourne CIF Applications. VIII. # # pdb2cif: Translating PDB Entries into # # mmCIF Format, J. Appl. Cryst., 31, # # 1998, pp 282-295. # # # # Please report problems to: # # pdb2cif@bernstein-plus-sons.com # # # ############################################### # REMARK records parsed = 62;# specified by PDB = 62 # FTNOTE records parsed = 0;# specified by PDB = 0 # HET records parsed = 0;# specified by PDB = 0 # HELIX records parsed = 2;# specified by PDB = 2 # SHEET records parsed = 2;# specified by PDB = 2 # TURN records parsed = 1;# specified by PDB = 1 # SITE records parsed = 0;# specified by PDB = 0 # AT+HET records parsed = 327;# specified by PDB = 327 # TER records parsed = 1;# specified by PDB = 1 # CONECT records parsed = 6;# specified by PDB = 6 # SEQRES records parsed = 4;# specified by PDB = 4 # Total of 433 records processed from PDB file #=# DATABASE_PDB_REMARK: Only text in columns 12-70 retained #=# PUBL_MANUSCRIPT_INCL: Tokens _struct_conn. #=# PUBL_MANUSCRIPT_INCL: pdb2cif_ptnrn_atom_site_id used