++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
		    THE DATA_TEMPLATE.TEXT FILE	FOR X-RAY		
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

			  NOTES AND REMINDER
The data template file contains data entries for unique chemical sequences 
present in the structure and other non-electronically captured information. 

PLEASE CHECK CATEGORIES 1 & 2: Before proceeding any further, make necessary 
corrections here so that all information in these categories are complete 
and correct.

You may choose to fill in CATEGORIES (3-19) either here or later in ADIT.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

			GUIDELINES FOR USING THIS FILE
  1. Only strings included between the 'lesser than' and 'greater than' 
     signs (<.....>) will be parsed for evaluation by the program.
     NEVER change the data item names inside of the brackets.

  2. All alphanumeric values or strings that you entered in the different 
     categories should be within double-quotations. Blank spaces or carriage 
     returns within a pair of double quotes are ignored by the program. 
     
  3. All the input text CAN NOT contain double quotes or left or right of 
     the 'less than' and 'greater than' signs.
     
  4. If more groups are needed, Same number of data items should be added.  
   
  5. The items marked by '!' are manditory.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   
~~~~~~~~~~~~~~~~~~~~~~~~~~~~START INPUT DATA BELOW~~~~~~~~~~~~~~~~~~~~~~~

================CATEGORY 1:   Crystallographic Data=======================
Enter crystallographic data

 
================CATEGORY 2:   Sequence Information =======================
Enter one letter sequence for each polymeric entity in asymmetric unit

--------------------------------------------------------------------------
			  SOME DEFINITIONS
     An ENTITY is defined as any unique molecule present in the asymmetric 
     unit. Each unique biological polymer (protein or nucleic acids) in the 
     structure is considered an entity. Thus, if there are five copies of 
     a single protein in the asymmetric unit, the molecular entity is still 
     only one. Water and non-polymers like ions, ligands and sugars are 
     also entities. 

     Here we only consider the sequences of polymeric entities (protein or 
     nucleic acid).  

	        GUIDELINES FOR COMPLETING THIS CATEGORY
      * In a PDB or mmCIF format file, all residues of a single polymeric 
      entity should have one chain ID. Multiple copies of the same entity 
      should each be assigned a unique chain ID. The multiple chain IDs 
      should be separated by commas as 'A,B,C,...'. If incorrect chain IDs 
      are used the entity groups extracted by this program will not be 
      correct. To avoid this, make necessary corrections in the PDB or mmCIF 
      file used to generate the data_template file and regenerate the 
      data_template.text file. Alternatively, edit the extracted sequence 
      in this file to correctly represent the sequence and chain IDs of each 
      polymeric entity.  

      * In addition to chain IDs, this program uses distance geometry to 
      asses if there are any breaks in the polymer sequence. These breaks 
      may occur due to missing residues (not included in the model due to 
      missing electron density) or due to poor geometry. Four question marks 
      '????' are used to denote these chain breaks. Replace these question 
      marks with the sequence of residues missing from the coordinates. Also 
      add any residues missing from the N- and/or C-termini here.

      * If there are non-standard residues in the coordinates, this program 
      lists them according to the three letter code used in the coordinate
      file as (ABC). If all the residues in your sequence are nonstandard, 
      check and edit the sequence manually to represent it correctly in this 
      file. 

      * If any residue was modeled as Ala or Gly due to lack of the side-chain 
      density, the sequence extracted here will represent them as A or G 
      respectively. Correct this to the original sequence that was present in 
      the crystal.
----------------------------------------------------------------------------

	Below is the one letter chemical sequence extracted from your PDB 
	coordinate file. The molecular entities are grouped and listed 
	together. 

PLEASE CHECK THE SEQUENCE of each entity carefully and modify it, as necessary.
Make sure that you REVIEW THE FOLLOWING:  
   * chain breaks due to missing residues, 
   * missing residues in the N- and/or C-termini, 
   * non-standard residues and 
   * cases of residues modeled as Ala or Gly due to missing side-chain density.


================CATEGORY 3:   Contact Authors=============================
Enter information about the contact authors.
    Note:  PI information must be given.
         
   
1.  Information about the Principal investigator (PI). 

<contact_author_PI_id = "1 ">           !(must be given 1)
<contact_author_PI_salutation = " ">     ( Dr./Prof./Mr./Mrs./Ms.)
<contact_author_PI_first_name = " ">      !(e.g. John)
<contact_author_PI_last_name = " ">        !(e.g. Rodgers)
<contact_author_PI_middle_name = " ">         
<contact_author_PI_role = "principal investigator/group leader">  !(or responsible scientist)
<contact_author_PI_organization_type = "academic">  !(or commercial/government/other)
<contact_author_PI_email = " ">        !(e.g.   name@host.domain.country)      
<contact_author_PI_address = " ">            !(e.g. 610 Taylor road)
<contact_author_PI_city = " ">               !(e.g. Piscataway)
<contact_author_PI_State_or_Province = " ">   !(e.g.  New Jersey)
<contact_author_PI_Zip_Code = " ">           !(e.g.  08864)
<contact_author_PI_Country = " ">          !(e.g.  UNITED STATES)
<contact_author_PI_fax_number = " ">
<contact_author_PI_phone_numer = " ">

2. Information about other contact authors

<contact_author_id = " ">       (integer: e.g. 2,3,4..)
<contact_author_salutation = " ">   
<contact_author_first_name = " ">      
<contact_author_last_name = " ">       
<contact_author_middle_name = " ">         
<contact_author_role = " ">    
<contact_author_organization_type = " ">  
<contact_author_email = " ">             
<contact_author_address = " ">            
<contact_author_city = " ">              
<contact_author_State_or_Province = " ">   
<contact_author_Zip_Code = " ">           
<contact_author_Country = " ">          
<contact_author_fax_number = " ">
<contact_author_phone_numer = " ">


...(add more if needed)...

================CATEGORY 4:   Structure Genomics=========================
If it is the structure genomics project, give the information

<SG_project_id = " 1">  
<SG_project_name = " ">        (e.g. PSI, Protein Structure Initiative)
<full_name_of_SG_center = " ">   (e.g. Berkeley Structural Genomics Center)


================CATEGORY 5:   Release Status==============================
Enter release status for the coordinates,structure_factor, and sequence

   Status should be chosen from one of the following:
  (RELEASE NOW, HOLD FOR RELEASE,  HOLD FOR 8 WEEKS, 
   HOLD FOR 6 MONTHS, HOLD FOR 1 YEAR)

<Release_status_for_coordinates = " ">      !(e.g. release now)
<Release_status_for_structure_factor = " ">
<Release_status_for_sequence = " ">     

================CATEGORY 6:   Title=======================================
Enter the title for the structure

<structure_title = " ">     !(e.g. Crystal Structure Analysis of the B-DNA)
<structure_details = " ">  


================CATEGORY 7: Authors of Structure============================
Enter authors of the deposited structures (e.g. Surname, F.M.) 

<structure_author_name = " ">  !(manditory)
<structure_author_name = " ">
<structure_author_name = " ">
<structure_author_name = " ">
...add more if needed...


================CATEGORY 8:   Citation Authors============================
Enter author names for the publications associated with this deposition.

      The primary citation is the article in which the deposited coordinates 
      were first reported. Other related citations may also be provided.

1. For the primary citation
<primary_citation_author_name = " ">    (e.g. Surname, F.M.) 
<primary_citation_author_name = " ">
<primary_citation_author_name = " ">
<primary_citation_author_name = " ">
...add more if needed...

2. For other related citations  (if applicable)
<citation_author_id = " ">    (e.g. 1, 2 ..)
<citation_author_name = " ">
<citation_author_name = " ">
<citation_author_name = " ">
<citation_author_name = " ">
...add more if needed...


...(add more other citations if needed)...

================CATEGORY 9:   Citation Article============================
Enter citation article (journal, title, year, volume, page)  

      If the citation has not yet been published, use 'To be published' 
      for the category 'journal_abbrev' and leave pages and volume blank. 

1. For primary citation
<primary_citation_id = "primary">     
<primary_citation_journal_abbrev = " ">     (e.g. to be published)
<primary_citation_title = " ">   
<primary_citation_year = " ">
<primary_citation_journal_volume = " "> 
<primary_citation_page_first = " ">
<primary_citation_page_last = " ">

2. For other related citation (if applicable)
<citation_id = "1 ">               (e.g. 1, 2, 3 ...)
<citation_journal_abbrev = " ">
<citation_title = " ">
<citation_year = " ">
<citation_journal_volume = " "> 
<citation_page_first = " ">
<citation_page_last = " ">


...(add more citations if needed)...


================CATEGORY 10:   Molecule Names==============================
Enter the names of the molecules (entities) that are in the asymmetric unit
 
NOTE: The number of molecular names should be the same as CATEGORY 2 !
      The name of molecule should be obtained from the appropriate 
      sequence database reference, if available. Otherwise the gene name or
      other common name of the entity may be used. 
      e.g. HIV-1 integrase for protein 
           RNA Hammerhead Ribozyme for RNA 

<molecule_name = " ">    !(entity 1)
<molecule_name = " ">    (entity 2)

...(add more if needed)...


================CATEGORY 11:   Molecule Details============================
Enter additional information about each entity, if known. (optional)

      Additional information would include details such as fragment name 
      (if applicable), mutation, and E.C.number.

1. For entity 1
<Molecular_entity_id = "1 ">       (e.g. 1, 2, ...)
<Fragment_name = " ">             (e.g. ligand binding domain, hairpin)
<Specific_mutation = " ">         (e.g. C280S)
<Enzyme_Comission_number = " ">   (if known: e.g. 2.7.7.7)

2. For entity 2
<Molecular_entity_id = " ">       (e.g.  2, 3,...)
<Fragment_name = " ">   
<Specific_mutation = " ">      
<Enzyme_Comission_number = " "> 

...(add more if needed)...

================CATEGORY 12:   Genetically Manipulated Source=============
Enter data in the genetically manipulated source category 

      If the biomolecule has been genetically manipulated, describe its 
      source and expression system here. 

1. For entity 1
<Manipulated_entity_id = "1 ">               !(e.g. 1, 2, ...)
<Source_organism_scientific_name = " ">      !(e.g. Homo sapiens)
<Source_organism_gene = " ">                 (e.g. RPOD, ALKA...)
<Source_organism_strain = " ">               (e.g. BH10 ISOLATE, K-12...)
<Expression_system_scientific_name = " ">    (e.g. Escherichia coli)
<Expression_system_strain = " ">	     (e.g. BL21(DE3))
<Expression_system_vector_type = " ">	     (e.g. plasmid)
<Expression_system_plasmid_name = " ">       (e.g. pET26)
<Manipulated_source_details = " ">           (any other relevant information)

2. For entity 2
<Manipulated_entity_id = "  ">              (e.g.  2,3, ...)
<Source_organism_scientific_name = " ">    
<Source_organism_gene = " ">     
<Source_organism_strain = " ">               
<Expression_system_scientific_name = " ">  
<Expression_system_strain = " ">	     
<Expression_system_vector_type = " ">	     
<Expression_system_plasmid_name = " ">     
<Manipulated_source_details = " ">        


...(add more if needed)...

================CATEGORY 13:   Natural Source=============================
Enter data in the natural source category  (if applicable)

    If the biomolecule was derived from a natural source, describe it here.
      

1. For entity 1
<natural_source_entity_id = " ">          (e.g. 1, 2, ...)
<natural_source_scientific_name = " ">    (e.g. Homo sapiens)
<natural_source_organism_strain = " ">    (e.g. DH5a , BMH 71-18)
<natural_source_details = " ">            (e.g. organ, tissue, cell ..)


2. For entity 2
<natural_source_entity_id = " ">    
<natural_source_scientific_name = " "> 
<natural_source_organism_strain = " ">    
<natural_source_details = " ">   


...(add more if needed)...

================CATEGORY 14:  Synthetic Source=============================
If the biomolecule has not been genetically manipulated or synthesized, 
describe its source here. 

1. For entity 1
<synthetic_source_entity_id = " ">          (e.g. 1, 2, ...)
<synthetic_source_description = " ">      (if known)

2. For entity 2
<synthetic_source_entity_id = " ">         (e.g.  2,3, ...)
<synthetic_source_description = " ">     

...(add more if needed)...


================CATEGORY 15:   Keywords===================================
Enter a list of keywords that describe important features of the deposited
structure.  

      For example, beta barrel, protein-DNA complex, double helix, 
      hydrolase, structural genomics etc. 

<structure_keywords = " ">  !(e.g. beta barrel)

================CATEGORY 16:   Biological Assembly========================
Enter data in the biological assembly category (if applicable)

      Biological assembly describes the functional unit(s) present in the
      structure. There may be part of a biological assembly, one or more 
      than one biological assemblies in the asymmetric unit.
      Case 1
      * If the asymmetric unit is the same as the biological assembly
	nothing special needs to be noted here.
      Case 2
      * If the asymmetric unit does not contain a complete biological unit. 
	Please provide symmetry operations including translations required 
	to build the biological unit.
	(example:
	The biological assembly is a hexamer generated from the dimer
	in the asymmetric unit by the operations:  -y, x-y-1, z-1 and 
	-x+y, -x-1, z-l.)
      Case 3
      * If the asymmetric unit has multiple biological units
	Please specify how to group the contents of the asymmetric unit into 
	biological units.
	(example:
	The biological unit is a dimer. There are 2 biological units in the 
	asymmetric unit (chains A & B and chains C & D).

<biological_assembly = "biological unit is the same as asym. ">  (unit 1)

....(add more if needed)....

================CATEGORY 17:   Methods and Conditions=====================
Enter the crystallization conditions for each crystal

1. For crystal 1:				
<crystal_number = "1 ">	           (e.g. 1, 2, ...)
<crystallization_method = " ">      (e.g. vapor diffusion, hanging drop) 
<crystallization_pH = " ">          (e.g. 7.5 ...)
<crystallization_temperature = " "> (e.g. 298) (in Kelvin) 
<crystallization_details = " ">  (e.g. PEG 4000, NaCl etc.)

...(add more cyrstals if needed)...

================CATEGORY 18:   Crystal Property===========================
Enter solvent content, Matthews coefficient
      These values were calculated based on the sequence as shown in 
      CATEGORY 2. If there are missing residues, you need to add the
      missing residues and re-run the program to get accurate values.
      (The command to re-run is 'extract -sol data_template.text')

1. For crystal 1:
<crystals_number = " 1 ">                  (e.g. 1, 2, ...)
<crystals_solvent_content = " ">         (e.g. 63.7 ) 
<crystals_matthews_coefficient = " ">    (e.g. 2.5 ...)
<crystals_mosaicity = " ">    (e.g. 0.5 ...)

...(add more cyrstals if needed)...

================CATEGORY 19:   Radiation Source (experiment)============
Enter the details of the source of radiation, the X-ray generator, 
and the wavelength for each diffraction.

1. For experiment 1:
<radiation_experiment = "1 ">      !(e.g. 1, 2, ...)
<radiation_source = " ">           !(e.g. SYNCHROTRON, ROTATING ANODE ...)
<radiation_source_type = " ">      !(e.g. NSLS BEAMLINE X8C ...)
<radiation_wavelengths= " ">       (e.g. 1.502 ...)
<radiation_detector = " ">         (e.g. CCD/AREA DETECTOR/IMAGE PLATE ...)
<radiation_detector_type= " ">     (e.g. SIEMENS-NICOLET/RIGAKU RAXIS ...)
<radiation_detector_details = " ">    (e.g. mirrors...)
<data_collection_date = " ">             (e.g. 2004-11-27)
<data_collection_temperature = " ">      (e.g. 100 for crystal  1:)
<data_collection_protocol= " ">          (e.g. SINGLE WAVELENGTH, MAD, ...)
<data_collection_monochromator= " ">     (e.g. GRAPHITE, Ni FILTER ...)

2. For experiment 2:

<radiation_experiment = "  ">      (e.g.  2,3, ...)
<radiation_source = " ">      
<radiation_source_type = " ">      
<radiation_wavelengths= " ">       
<radiation_detector = " ">     
<radiation_detector_type= " ">     
<radiation_detector_details = " ">    
<data_collection_data = " ">           
<data_collection_temperature = " ">      
<data_collection_protocol= " ">          
<data_collection_monochromator= " ">          


....(add more if needed)....

=====================================END==================================