
###################################################
#                                                 #
#   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       #
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# for any particular or general use.          #
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# 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
