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Re: [ccp4bb]: refmac cis prolines
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mwilkers wrote:
>
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> *** CCP4 home page http://www.ccp4.ac.uk ***
>
> Will Refmac recognize a cis-proline?
>
> Matt W.
Yes - either automatically or if you add a CISPEP in the pdb
from refmac5 documentation.
CISPEP
CISPEP records specify the prolines and other peptides found to be in
the cis conformation. This record replaces the use of footnote records
to list cis peptides.
Record Format
COLUMNS DATA TYPE FIELD DEFINITION
-------------------------------------------------------------------------
1 - 6 Record name "CISPEP"
8 - 10 Integer serNum Record serial number.
12 - 14 LString(3) pep1 Residue name.
16 Character chainID1 Chain identifier.
18 - 21 Integer seqNum1 Residue sequence number.
22 AChar icode1 Insertion code.
26 - 28 LString(3) pep2 Residue name.
30 Character chainID2 Chain identifier.
32 - 35 Integer seqNum2 Residue sequence number.
36 AChar icode2 Insertion code.
44 - 46 Integer modNum Identifies the specific
model.
54 - 59 Real(6.2) measure Measure of the angle in
degrees.
Details
Cis peptides are those with omega angles of 0°±30°. Deviations
larger than 30° are listed in REMARK 500.
Each cis peptide is listed on a separate line, with an
incrementally ascending sequence number.
CISPEP 2 LYS A 353 GLY A 354 0.00
e
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Eleanor J.Dodson, York Structural Biology Laboratory,
Chemistry Department,
University of York, Y01 5DD Heslington, U.K.
Tel: Work: +44 (1904) 32 82 53 Home +44 (1904) 42 44 49
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