REMARK 300 (updated)

Description of the biologically functional molecule (biomolecule) in free text. Remark 300 is mandatory if REMARK 350 is provided.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 300 
REMARK 300 BIOMOLECULE: 1 
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM 
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN 
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO  PROVIDE INFORMATION ON 
REMARK 300 BURIED SURFACE AREA.
REMARK 300 FREE TEXT GOES HERE.

Examples

REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7, 8                                  
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO  PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.   

REMARK 300                      
REMARK 300 BIOMOLECULE: 1, 2, 3
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM 
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN 
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO  PROVIDE INFORMATION ON 
REMARK 300 BURIED SURFACE AREA.
REMARK 300 DETAILS: THE CATALYTIC SUBUNIT OF LIVER ALCOHOL  DEHYDROGENASE FROM
REMARK 300 EQUUS CABALLUS IS A HOMODIMER.

Example - Icosahedral virus

REMARK 300 
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR  PROGRAM 
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE  STRUCTURE IN 
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO PROVIDE INFORMATION ON 
REMARK 300 BURIED SURFACE AREA.
REMARK 300 DETAILS: THE ASSEMBLY REPRESENTED IN THIS ENTRY  HAS REGULAR
REMARK 300 ICOSAHEDRAL POINT SYMMETRY (SCHOENFLIES SYMBOL  = I).

Example - Helical viruses

REMARK 300 
REMARK 300 BIOMOLECULE: 1 
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM 
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN 
REMARK 300 THIS ENTRY.  THE REMARK MAY  ALSO PROVIDE INFORMATION ON 
REMARK 300 BURIED SURFACE AREA.
REMARK 300 DETAILS: THE ASSEMBLY REPRESENTED IN THIS ENTRY  HAS REGULAR 
REMARK 300 HELICAL SYMMETRY WITH THE FOLLOWING PARAMETERS:
REMARK 300 ROTATION PER SUBUNIT (TWIST) = -33.23 DEGREES
REMARK 300 RISE PER SUBUNIT (HEIGHT) = 16.00 ANGSTROMS
REMARK 300 IN ADDITION, THERE IS 5-FOLD CIRCULAR
REMARK 300 SYMMETRY AROUND THE HELIX AXIS

Example - point symmetry crystal structure

REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM 
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN 
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON 
REMARK 300 BURIED SURFACE AREA.
REMARK 300 DETAILS: THE ASSEMBLY REPRESENTED IN THIS ENTRY HAS 
REMARK 300 REGULAR DIHEDRAL POINT SYMMETRY (SCHOENFLIES SYMBOL = D17).


REMARK 350 (updated)

REMARK 350 presents all transformations, both crystallographic and non-crystallographic, needed to generate the biomolecule.  These transformations operate on the coordinates in the entry.  Both author and computational descriptions of assemblies are provided, if applicable.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER  REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE  OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT  TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC  AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1 
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DODECAMERIC 
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DODECAMERIC 
REMARK 350 SOFTWARE USED: PISA 
REMARK 350 TOTAL BURIED SURFACE AREA: 2990 ANGSTROM**2 
REMARK 350 SURFACE AREA OF THE COMPLEX: 9330 ANGSTROM**2 
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -40.0 KCAL/MOL 
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H, I, 
REMARK 350                    AND CHAINS: J, K,  L 
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000 
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000 
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000

Note: If entry is part of a SPLIT record (larger multi-protein complex), REMARK 350 represents only the quaternary structure of that split entry.

REMARK 350 COORDINATES FOR A COMPLETE MULTIMER  REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE  OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT  TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC  AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1 
REMARK 350 QUATERNARY STRUCTURE FOR THIS ENTRY: 21MERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H, I, 
REMARK 350                    AND CHAINS: J, K, L, M, N, O, P, Q, T, 
REMARK 350                    AND CHAINS: S, T, U 
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000 
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000

Example – Author and computed assembly predictions agree

REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN 
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE 
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1 
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DODECAMERIC 
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DODECAMERIC
REMARK 350 SOFTWARE USED: PISA 
REMARK 350 TOTAL BURIED SURFACE AREA: 2990 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 9330 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -40.0  KCAL/MOL 
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H, I,
REMARK 350                    AND CHAINS: J, K,  L
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000

Note: The value for the average buried surface area will be round to the nearest 10.

Example – Author and computed assembly predictions differ

REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN 
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE 
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS 
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND 
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. 
REMARK 350 
REMARK 350 BIOMOLECULE: 1 
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC 
REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H, I, J, K, L
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 3 
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DODECAMERIC 
REMARK 350 SOFTWARE USED: PISA 
REMARK 350 TOTAL BURIED SURFACE AREA: 2990 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 9330 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -40.0  KCAL/MOL 
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H, I,
REMARK 350                    AND CHAINS: J, K,  L
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000

Example – When there are no quaternary assemblies provided by either author or software

REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN 
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS 
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND 
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. 
REMARK 350 
REMARK 350 BIOMOLECULE:  1 
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC  
REMARK 350 SOFTWARE USED: PISA  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A 
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000

Note that the average buried surface area is not included in this example because the quaternary structure is a monomer.

Example – When software predicts multiple quaternary assemblies

For example, the author states the biological unit to be a dimer, but software predicts the quaternary structure to be either a dimer or a tetramer:

REMARK 300
REMARK 300 
REMARK 300 BIOMOLECULE: 1, 2 
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM 
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN 
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO PROVIDE INFORMATION ON 
REMARK 300 BURIED SURFACE AREA.
REMARK 300
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE  KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT  TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE:  1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC 
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA 
REMARK 350 TOTAL BURIED SURFACE AREA: 1460 ANGSTROM**2 
REMARK 350 SURFACE AREA OF THE COMPLEX: 9330 ANGSTROM**2 
REMARK 350 GAIN IN SOLVENT FREE ENERGY: -40.0 KCAL/MOL  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 SURFACE AREA OF THE COMPLEX: 12330 ANGSTROM**2 
REMARK 350 GAIN IN SOLVENT FREE ENERGY: -20.5 KCAL/MOL 
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 350
REMARK 350 BIOMOLECULE:  2
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC 
REMARK 350 SOFTWARE USED: PISA 
REMARK 350 TOTAL BURIED SURFACE AREA: 2860 ANGSTROM**2
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000        0.00000


REMARK 375 (updated)

REMARK 375 specifies atoms which lie within 0.15A of a symmetry-related atom and therefore, are considered to be on a special position, with cumulative occupancies of such atoms not exceeding 1.0.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 375
REMARK 375 SPECIAL POSITION
REMARK 375 FREE TEXT GOES HERE. 

Example

REMARK 375                                                            
REMARK 375 SPECIAL POSITION                                           
REMARK 375      HOH A  301  LIES ON A SPECIAL POSITION.                 
REMARK 375      HOH A  77   LIES ON A SPECIAL POSITION.                 
REMARK 375                                                         
REMARK 375 SPECIAL POSITION                                        
REMARK 375      HOH  A  13   LIES ON A SPECIAL POSITION.              
REMARK 375      HOH  A  28   LIES ON A SPECIAL POSITION.              
REMARK 375      HOH  A  36   LIES ON A SPECIAL POSITION.              


REMARK 400, Compound

Further details about the macromolecular contents of the entry.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 400
REMARK 400 COMPOUND
REMARK 400 FREE TEXT GOES HERE.

Examples

REMARK 400 COMPOUND
REMARK 400 THE PRD1 SUS1 MUTANT LACKS THE PACKAGING  PROTEIN P9
REMARK 400 AND PRODUCES ONLY EMPTY PARTICLES, WHICH  REPRESENT
REMARK 400 AN ASSEMBLY INTERMEDIATE 

REMARK 400 REMARK 400 COMPOUND REMARK 400  COMPONENT OF NAPHTHALENE DIOXYGENASE (NDO) REMARK 400  MULTICOMPONENT ENZYME SYSTEM WHICH CATALYZES THE INCORPORATION REMARK 400  OF BOTH ATOMS OF MOLECULAR OXYGEN INTO NAPHTHALENE TO FORM REMARK 400  CIS-NAPHTHALENE DIHYDRODIOL.


REMARK 450

Further details about the biological source of the macromolecular contents of the entry.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 450
REMARK 450 SOURCE
REMARK 450 FREE TEXT GOES HERE.


REMARK 465 (updated), Missing residues

REMARK 465 lists the residues that are present in the SEQRES records but are completely absent from the coordinates section.

Template for non NMR entries

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN  THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME;  C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION  CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI      

Example

REMARK 465                                                                       
REMARK 465 MISSING  RESIDUES                                                     
REMARK 465 THE FOLLOWING  RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT.  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER;  SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ARG A    46                                                      
REMARK 465     GLY A    47                                                      
REMARK 465     ALA A    48                                                      
REMARK 465     ARG A    49                                                      
REMARK 465     MET A    50          

Template for NMR entries (new)

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465   MODELS X-YYY
REMARK 465     RES C SSSEQI

The models is listed as a range, X-YYY.

Example

REMARK 465                                                                      
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465   MODELS 1-20
REMARK 465     RES C SSSEQI
REMARK 465     MET A     1
REMARK 465     GLY A     2


REMARK 470 (updated), Missing Atom(s)

Non-hydrogen atoms of standard residues which are missing from the coordinates are listed. Missing HETATMs (atoms within hetetrogen groups) are not listed here.

Template for non NMR entries

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;   
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER;  SSEQ=SEQUENCE NUMBER; 
REMARK 470 I=INSERTION CODE):                                          
REMARK 470   M RES  CSSEQI  ATOMS  

Example

                                    
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; 
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER;  SSEQ=SEQUENCE NUMBER; 
REMARK 470 I=INSERTION CODE):                                          
REMARK 470   M RES  CSSEQI  ATOMS                                       
REMARK 470     ARG  A 412    CG  CD   NE   CZ   NH1   NH2               
REMARK 470     ARG  A 456    CG  CD   NE   CZ   NH1   NH2               
REMARK 470     GLU  A 486    CG  CD   OE1  OE2                         
REMARK 470     GLU  A 547    CG  CD   OE1  OE2                         
REMARK 470     GLU  A 548    CG  CD   OE1  OE2                         
REMARK 470     LYS  A 606    CG  CD   CE   NZ                          
REMARK 470     ARG  B 456    CG  CD   NE   CZ   NH1   NH2               
REMARK 470     ASP  B 484    CG  OD1  OD2                              
REMARK 470     GLN  B 485    CG  CD   OE1  NE2                         
REMARK 470     GLU  B 486    CG  CD   OE1  OE2                         
REMARK 470     ARG  B 490    CG  CD   NE   CZ   NH1   NH2               
REMARK 470     GLU  B 522    CG  CD   OE1  OE2                         
REMARK 470     ARG  B 576    CG  CD   NE   CZ   NH1   NH2               
REMARK 470     ASP  B 599    CG  OD1  OD2

Template for NMR entries (add)

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 470 MISSING ATOM                                                        
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;            
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):        
REMARK 470   MODELS X-YYY                                                
REMARK 470     RES CSSEQI  ATOMS                                               

The models is listed as a range, X-YYY.

Example

REMARK 470 MISSING ATOM                                                        
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;             
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):        
REMARK 470   MODELS 1-25                                                
REMARK 470     RES CSSEQI  ATOMS                                               
REMARK 470     ILE A  20     CD1                                                  
REMARK 470     THR A  59     CG2                                                  


REMARK 475 (added), Residues modeled with zero occupancy

REMARK 475 enumerates residues modeled with zero occupancy.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 475
REMARK 475 ZERO OCCUPANCY RESIDUES
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO  OCCUPANCY.
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES  MAY NOT
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;  I=INSERTION CODE)
REMARK 475   M RES C  SSEQI

Examples

REMARK 475
REMARK 475 ZERO OCCUPANCY RESIDUES
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO  OCCUPANCY.
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES  MAY NOT
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;  I=INSERTION CODE)
REMARK 475   M RES C  SSEQI
REMARK 475      DG D     4

REMARK 475
REMARK 475 ZERO OCCUPANCY RESIDUES
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO  OCCUPANCY.
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES  MAY NOT
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;  I=INSERTION CODE)
REMARK 475   M RES C  SSEQI
REMARK 475     GLY A    24


REMARK 480 (added)

REMARK 480 enumerates non-hydrogen atoms in residues modeled with zero occupancy.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 480
REMARK 480 ZERO OCCUPANCY ATOM
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH  ZERO
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE  ATOMS
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER;  RES=RESIDUE NAME;
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;  I=INSERTION CODE):
REMARK 480   M RES C SSEQI ATOMS

Examples

REMARK 480
REMARK 480 ZERO OCCUPANCY ATOM
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH  ZERO
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE  ATOMS
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER;  RES=RESIDUE NAME;
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;  I=INSERTION CODE):
REMARK 480   M RES C SSEQI ATOMS
REMARK 480      DC D    3   C4'  O4'  C1'  C3'  O3'

REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER;                                
REMARK 480 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 480 I=INSERTION CODE):                                                   
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     HIS A   26   CG   ND1  CD2  CE1  NE2                              
REMARK 480     HIS B   26   CB   CG   ND1  CD2  CE1  NE2                         
REMARK 480     GLU B   52   CD   OE1  OE2                

REMARK 500 (updated), Geometry and Stereochemistry

REMARK 500 provides further details about the stereochemistry of the structure. This REMARK is generated automatically and may incorporate comments provided by the author.  It is currently divided into the subtopics:

Additional subtopics may be added as needed.  For close contacts, the cutoff limit is 2.2 Angstroms for non-hydrogen atoms and is 1.6 Angstroms for H and D atoms. These distances are listed in the REMARK 500 for close contacts symmetry.

All the calculations on RMSD deviations include all the atoms present in the coordinates including atoms with zero occupancy.

The calculation of bond and angle deviations for protein entries will be based on the updated Engh & Huber amino acid target values1. For nucleic acids, the Parkinson et al., statistics will be used for these calculations2.  All bonds and angles that deviate more than 6 times from their standard target values will be flagged as a deviation. The PHI/PSI values are based on the Kleywegt-Jones calculations3

The improper CA-C-CB-N angles for chiral centers are calculated and are defined below with 10 degree allowed deviations.

 +35 for L amino acids
 -35 for D amino acids

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC:
REMARK 500
REMARK 500 FREE TEXT GOES HERE.

Example – Close Contacts in the same asymmetric unit

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE
REMARK 500   N    PHE 1     8     OD2  ASP 1    31              2.17
REMARK 500   OD2  ASP 1    31     N    PHE 1     8              2.17
REMARK 500
REMARK 500 THIS ENTRY HAS     104 CLOSE CONTACTS
REMARK 500
REMARK 500 REMARK: NULL

Example – Close Contacts

REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15 
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A 
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF: 
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    ALA G   153     OD1  ASP H    46     2565     1.84            
REMARK 500   CB   ALA G   153     OD1  ASP H    46     2565     2.18            
REMARK 500
REMARK 500 THIS ENTRY HAS      64 SYMMETRY CONTACTS
REMARK 500
REMARK 500 REMARK: NULL

Example – Covalent bond lengths

         1         2         3         4         5         6         7
1234567890123456789012345678901234567890123456789012345678901234567890
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION
REMARK 500    ASN B 117   C     ASP B 117   O       0.129
REMARK 500    CYS J  29   CB    CYS J  29   SG     -0.111
REMARK 500
REMARK 500 REMARK: NULL

Example – Covalent bond angles

REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3
REMARK 500    VAL A 124   CB  -  CA  -  C   ANGL. DEV. = -12.0 DEGREES
REMARK 500    PRO B 109   CA  -  N   -  CD  ANGL. DEV. =  -3.7 DEGREES          
REMARK 500
REMARK 500 REMARK: NULL

Example – Torsion angles

         1         2         3         4         5         6         7
1234567890123456789012345678901234567890123456789012345678901234567890
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500  M RES CSSEQI        PSI       PHI
REMARK 500    ASN A 100     -110.87   -163.72
REMARK 500    ILE A 166      -28.81    -31.64
REMARK 500
REMARK 500 THIS ENTRY HAS     108 RAMACHANDRAN OUTLIERS.                        
REMARK 500    
REMARK 500 REMARK: NULL

Example – Cis/Trans geometry

REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500                                 MODEL     OMEGA
REMARK 500 ARG A  413     ASP A  414          1       147.84
REMARK 500 ALA B  288     ASN B  289          2       -39.12
REMARK 500
REMARK 500 REMARK: NULL

Example – Planar groups

REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500  M RES CSSEQI        RMS     TYPE
REMARK 500    TYR A  36         0.08    SIDE CHAIN
REMARK 500    TYR A 104         0.08    SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL

Example – Main chain planarity

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY
REMARK 500
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; 
REMARK 500 I=INSERTION CODE).
REMARK 500
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500  1 GLY A 289        -10.28        
REMARK 500                                                                      
REMARK 500 REMARK: NULL

Example – Chiral centers

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER C--N--CA--CB CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE   
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS 
REMARK 500 16 LEU A  20         0.1      L          D   EXPECTING SP3   
REMARK 500 16 VAL A  21       -96.0      L          D   OUTSIDE RANGE   
REMARK 500 16 GLN A  22       -54.1      L          D   OUTSIDE RANGE   
REMARK 500 16 THR A  24       -42.0      L          D   WRONG HAND      
REMARK 500 16 LYS A  26       -96.9      L          D   OUTSIDE RANGE   
REMARK 500 16 ARG A  29      -133.0      L          D   OUTSIDE RANGE   
REMARK 500 16 LEU A  31        53.6      L          L   OUTSIDE RANGE   
REMARK 500 16 LYS A  32       -45.4      L          D   OUTSIDE RANGE   
REMARK 500 16 GLU A  33       -41.3      L          D   WRONG HAND      
REMARK 500 16 ASP A  34       -43.2      L          D   WRONG HAND     
REMARK 500
REMARK 500 REMARK: NULL

1Structure quality and target parameters. R. A. Engh and R. Huber. International Tables for Crystallography (2006). Vol. F, ch. 18.3, pp. 382-392
2"New Parameters for the Refinement of Nucleic Acid Containing Structures." G. Parkinson, J. Vojtechovsky, L. Clowney, A. Brunger*, and H. M. Berman. (1996) Acta Cryst. D 52, 57-64
3"PHI/PSI- Chology: Ramachandran revisited. “ G.J. Kleywegt and T.A. Jones (1996) Structure 4, 1395-1400.


REMARK 525 (updated), Distant Solvent Atoms

REMARK 525 lists solvent atoms more than 5 Angstroms from any polymer chain.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525  formatted text. 

Example

REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS  THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE  MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE  SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M=MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER;  SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525  M RES  CSSEQI
REMARK 525    HOH  B  89        DISTANCE =  6.29 ANGSTROMS
REMARK 525    HOH  B  94        DISTANCE =  5.58 ANGSTROMS


REMARK 600

Further details on the heterogens in the entry.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 600
REMARK 600 HETEROGEN
REMARK 600
REMARK 600 FREE TEXT GOES HERE.

Example

REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 CHAIN A  ENDOTHIAPEPSIN:                                              
REMARK 600 RESIDUES ASP 54  AND GLY 55 HAVE CYCLISED                             
REMARK 600  TO FORM A SUCCINIMIDE (RESIDUE SUI 54)                              
REMARK 600                                                                       
REMARK 600 CHAIN B IN THIS  PDB ENTRY IS THE                                     
REMARK 600    GEM-DIOL INHIBITOR PD-135.040                                     


REMARK 610 and REMARK 615

Ligands or hetgroups that are not part of any polymer (protein or nucleic acid) in the structure may also have missing atoms or atoms with zero occupancy. In such instances the name of the hetgroup or ligand, chain ID and model number (if applicable) will be listed in REMARK 610 (for missing atoms) or REMARK 615 (for atoms with 0.00 occupancy). As the list of specific atoms missing from a hetgroup may be really large, they will not listed in the remarks described above. The list of all missing atoms from the ligands may be easily derived by comparing the coordinates of the hetgroup to its definition in the ligand dictionary.


REMARK 610, Non-polymer residues with missing atoms

REMARK 610 enumerates non-polymer residues with missing atoms.

Example

         1         2         3         4         5         6          7        8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS  (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER;  SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610   M RES C SSEQI
REMARK 610     PPI    438 


REMARK 615

REMARK 615 enumerates non-polymer residues containing atoms modeled with zero occupancy.

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 615
REMARK 615 ZERO OCCUPANCY ATOM
REMARK 615 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH  ZERO
REMARK 615 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE  ATOMS
REMARK 615 MAY NOT BE RELIABLE. (M=MODEL NUMBER;  RES=RESIDUE NAME;
REMARK 615 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;  I=INSERTION CODE):
REMARK 615   M RES C  SSEQI
REMARK 615     PPI     438


REMARK 620 (added)

Details of metal coordination are provided in REMARK 620. By default, coordination angles for any metal coordination and surrounding residues (if present) will be provided in this REMARK.

Template:

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 620 
REMARK 620 METAL COORDINATION 
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; 
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): 
REMARK 620 
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL 
REMARK 620 N RES CSSEQI ATOM 

Example

REMARK 620 
REMARK 620 METAL COORDINATION 
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; 
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): 
REMARK 620 
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL 
REMARK 620                             F3S A 107  FE1 
REMARK 620 N RES CSSEQI ATOM 
REMARK 620 1 CYS A   39  SG 
REMARK 620 2 F3S A 107  FE3  142.2 
REMARK 620 3 F3S A 107  FE4  154.3  59.7 
REMARK 620 4 F3S A 107   S1  120.2  53.8  55.7 
REMARK 620 5 F3S A 107   S2  113.0 103.5  54.3 106.6 
REMARK 620 6 F3S A 107   S3  103.8  53.0 101.7 103.2 109.2 
REMARK 620 N                    1     2     3     4     5 
REMARK 620 
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL 
REMARK 620                             F3S A 107  FE3 
REMARK 620 N RES CSSEQI ATOM 
REMARK 620 1 F3S A 107  FE1 
REMARK 620 2 F3S A 107  FE4   59.0 
REMARK 620 3 F3S A 107   S1   52.7  55.1 
REMARK 620 4 F3S A 107   S3   52.9 101.0 102.1 
REMARK 620 5 CYS A  45   SG  146.5 146.2 115.6 112.8 
REMARK 620 6 F3S A 107   S4  103.5  54.5 106.3 109.6 110.0 
REMARK 620 N                    1     2     3     4     5 
REMARK 620 
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL 
REMARK 620                             F3S A 107  FE4 
REMARK 620 N RES CSSEQI ATOM 
REMARK 620 1 F3S A 107  FE1 
REMARK 620 2 F3S A 107  FE3   61.3 
REMARK 620 3 F3S A 107   S1   53.4  53.9 
REMARK 620 4 F3S A 107   S2   54.4 105.0 104.5 
REMARK 620 5 CYS A  20   SG  142.7 140.2 109.0 114.5 
REMARK 620 6 F3S A 107   S4  105.1  54.1 104.8 111.7 111.6 
REMARK 620 N                    1     2     3     4     5 
REMARK 620 
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL 
REMARK 620                             F3S A 108  FE1 
REMARK 620 N RES CSSEQI ATOM 
REMARK 620 1 F3S A 108   S3 
REMARK 620 2 CYS A  16   SG  120.1 
REMARK 620 3 F3S A 108  FE3   51.4 145.9 
REMARK 620 4 F3S A 108  FE4   54.3 148.5  59.9 
REMARK 620 5 F3S A 108   S1   98.3 110.0  50.6 101.5 
REMARK 620 6 F3S A 108   S2  104.2 109.4 104.5  53.3 114.7 
REMARK 620 N                    1     2     3     4     5 
REMARK 620 


REMARK 630 (added), Inhibitor Description

Details of inhibitor/peptide inhibitor which is presented as a chemical component (het group) are provided in REMARK 630. By default, molecule type and inhibitor’s name  will be provided in this REMARK.

Template:

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 630 MOLECULE TYPE: 
REMARK 630 MOLECULE NAME: 
REMARK 630 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 630  SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) 
REMARK 630
REMARK 630   M RES C SSSEQI
REMARK 630 SOURCE: 
REMARK 630 TAXONOMY: 
REMARK 630 SUBCOMP: 
REMARK 630 DETAILS:


REMARK 650

Further details on the helical portions of the entry.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 650
REMARK 650 HELIX
REMARK 650 FREE TEXT GOES HERE.

Examples

REMARK 650                                                            
REMARK 650 HELIX                                                      
REMARK 650 DETERMINATION METHOD: KDSSP                                
REMARK 650 THE MAJOR DOMAINS ARE: "N" FOR  N-TERMINAL DOMAIN, "B" FOR  
REMARK 650 BETA-BARREL DOMAIN, AND "C" FOR  C-TERMINAL DOMAIN. "F"     
REMARK 650 REFERS TO THE ACTIVE SITE FLAP.  ALPHA HELICES ARE NAMED   
REMARK 650 WITH TWO CHARACTERS, THE FIRST REFERRING TO THE  DOMAIN     
REMARK 650 IN WHICH THEY OCCUR. 

REMARK 650                                                            
REMARK 650 HELIX
REMARK 650 DETERMINATION METHOD: AUTHOR PROVIDED.


REMARK 700, Sheet

Further details on the sheet content of the structure. Several standard templates are shown.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 700
REMARK 700 SHEET
REMARK 700 FREE TEXT GOES HERE. 

Examples

REMARK 700 
REMARK 700 SHEET 
REMARK 700 DETERMINATION METHOD:                                 
REMARK 700 THE SHEET STRUCTURE OF THIS MOLECULE IS  BIFURCATED.  IN
REMARK 700 ORDER TO REPRESENT THIS FEATURE IN THE SHEET  RECORDS BELOW, 
REMARK 700 TWO SHEETS ARE DEFINED.  STRANDS N1, N2, N3 AND N4 OF SHEET
REMARK 700 XXX AND XXX ARE IDENTICAL. 

REMARK 700
REMARK 700 SHEET
REMARK 700 DETERMINATION METHOD:                                 
REMARK 700 THE SHEET PRESENTED AS XXX ON SHEET RECORDS  BELOW IS
REMARK 700 ACTUALLY AN N-STRANDED BETA-BARREL.  THIS IS
REMARK 700 REPRESENTED BY A N+1-STRANDED SHEET IN WHICH  THE FIRST AND
REMARK 700 LAST STRANDS ARE IDENTICAL. 

REMARK 700
REMARK 700 SHEET
REMARK 700 DETERMINATION METHOD:                                 
REMARK 700 THERE ARE SEVERAL BIFURCATED SHEETS IN THIS  STRUCTURE. 
REMARK 700 EACH IS REPRESENTED BY TWO SHEETS WHICH HAVE  ONE OR MORE
REMARK 700 IDENTICAL STRANDS. 
REMARK 700 SHEETS XXX AND XXX REPRESENT ONE BIFURCATED  SHEET. 
REMARK 700 SHEETS XXX AND XXX REPRESENT ONE BIFURCATED  SHEET. 

N1, N2, N3 and N4 represent strand numbers, and XXX represents sheet identifiers.

When the remark for several bifurcated sheets is used, its last line is repeated for the appropriate number of bifurcated sheets, as shown in the last template above.

Examples

REMARK 700
REMARK 700 SHEET
REMARK 700 THE SHEET STRUCTURE OF THIS MOLECULE IS  BIFURCATED.  IN   
REMARK 700 ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS  BELOW,
REMARK 700 TWO SHEETS are defined.  STRANDS 3, 4, AND 5 
REMARK 700 OF SHEET *B2A* AND *B2B* ARE IDENTICAL.  STRANDS 3, 4, AND
REMARK 700 5 OF SHEET *B2C* AND *B2D* ARE IDENTICAL.                 

REMARK 700                                                           
REMARK 700 SHEET
REMARK 700 STRANDS 1 TO 4 OF THE BETA-SHEET HAVE GREEK-KEY  TOPOLOGY. 
REMARK 700 THE SHEET FORMS A FIVE-STRANDED BETA-BARREL  WITH BULGES IN 
REMARK 700 STRANDS 3 AND 5.  IN ORDER TO REPRESENT THIS FEATURE IN THE
REMARK 700 SHEET RECORDS BELOW, TWO SHEETS ARE  DEFINED.               

REMARK 700                                                            
REMARK 700 SHEET                                                      
REMARK 700 THE SHEET PRESENTED AS S5 ON SHEET RECORDS  BELOW IS        
REMARK 700 ACTUALLY A 6-STRANDED BETA-BARREL.  THIS IS                
REMARK 700 REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE  FIRST AND   
REMARK 700 LAST STRANDS ARE IDENTICAL.                                

REMARK 700                                                            
REMARK 700 SHEET
REMARK 700 DETERMINATION METHOD: AUTHOR PROVIDED.


REMARK 800 (updated)

Further details on important sites of the entry.  REMARK 800 is mandatory if SITE records exist.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: FREE TEXT GOES HERE.
REMARK 800 EVIDENCE_CODE: (AUTHOR or SOFTWARE or UNKNOWN)
REMARK 800 SITE_DESCRIPTION: FREE TEXT GOES HERE.

Examples

REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: RCA
REMARK 800 EVIDENCE_CODE: AUTHOR
REMARK 800 SITE_DESCRIPTION: DESIGNATED RECOGNITION REGION IN PRIMARY
REMARK 800 REFERENCE.   PROPOSED TO AFFECT SUBSTRATE SPECIFICITY.      
REMARK 800
REMARK 800 SITE_IDENTIFIER: RCB                                       
REMARK 800 EVIDENCE_CODE: AUTHOR
REMARK 800 SITE_DESCRIPTION: DESIGNATED RECOGNITION REGION IN PRIMARY 
REMARK 800  REFERENCE.  PROPOSED TO AFFECT  SUBSTRATE SPECIFICITY.   

REMARK 800  
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BAT A  19
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A  1
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BIL A 20

Relationship to other records:

Remark 800 is mandatory if site records exist.

REMARK 900, Related Entries

This REMARK provides information about other PDB entries related to the entry. These may include coordinate entries deposited as a related set, an EMDB identifier for the related EM map, a BMRB identifier for the related NMR chemical shifts, or a structural genomics target identifier.

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 FREE TEXT GOES HERE.

Examples

REMARK 900
REMARK 900 RELATED  ENTRIES                                                      
REMARK 900 RELATED ID:  2GB8   RELATED DB: PDB                                   
REMARK 900 SOLUTION  STRUCTURE OF WT CC-CCP COMPLEX                              
REMARK 900 RELATED ID:  2PCC   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE  OF WT CC-CCP COMPLEX                               
REMARK 900 RELATED ID:  1YCC   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE  OF YEAST ISO-1-CYTOCHROME C                        
REMARK 900 RELATED ID:  1ZBY   RELATED DB: PDB                                   
REMARK 900 HIGH-RESOLUTION  CRYSTAL STRUCTURE OF YEAST CYTOCHROME C              
REMARK 900 PEROXIDASE                                 
REMARK 900                                                                      
REMARK 900 RELATED  ENTRIES                                                      
REMARK 900 RELATED ID:  STR82   RELATED DB: TARGETDB                             
REMARK 900 RELATED ID:  15386   RELATED DB: BMRB      


REMARK 999, Sequence

This remark is a free text remark which describes anything unusual about a particular polymer sequence in SEQRES records.

For examples,

  1. If the exact sequence of the sample is not known, due to, for example, proteolysis, the sequence should match the coordinates and a REMARK 999 can be added.
  2. The information about a sequence region of a chimeric protein which does not match the UNP entry, such as a linker region, can be added to REMARK 999.
  3. Sequence conflicts which are listed in the UNP reference can also be described in REMARK 999. A full explanation of the microheterogeneity for all residues at a particular residue number can be elaborated in REMARK 999.
  4. If the coordinates alignment with the sequence is unknown and the residue numbering is arbitrary. The sequence would be poly UNK. The sequence, if it is known, would be listed in the REMARK 999

Template

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 FREE TEXT GOES HERE.

Example

REMARK 999                                                                       
REMARK 999 SEQUENCE                                                             
REMARK 999 THE N-TERMINAL 19  RESIDUES 'GSHMVPGQKQHYVQPTAAN'                     
REMARK 999 CORRESPOND TO A  PHAGE-DISPLAY DERIVED PEPTIDE,                       
REMARK 999 WHICH IS FUSED TO  THE SECRETION CHAPERONE PROTEIN   

REMARK 999                                                            
REMARK 999 SEQUENCE                                                   
REMARK 999 THE SEQUENCE USED IS THAT PROVIDED BY THE CDNA,  WHICH      
REMARK 999 CORRECTS SEVERAL ASP/ASN AND GLU/GLN  MISASSIGNMENTS.  

REMARK 999                                                            
REMARK 999 SEQUENCE                                                    
REMARK 999 THR AT POSITION 74 WAS FOUND BY WOLMAN ET AL.,  JOURNAL OF  
REMARK 999 BIOCHEMISTRY 263, 15506 (1988).                            

REMARK 999 SEQUENCE                                                             
REMARK 999 THE INSERTED  RESIDUES AT THE N-TERMINUS OF THE PROTEIN               
REMARK 999 CORRESPOND TO A  32-RESIDUE DSE3 LANTHIDE-BINDING TAG                 
REMARK 999 THE RESIDUES  NUMBERED 66 TO 100 IN THIS ENTRY CORRESPOND             
REMARK 999 TO RESIDUES -4 TO  13 AND -1' TO 15' IN THE PRIMARY CITATION.


© 2010 wwPDB