Dear friends,
Recently, I solved a structure with a ligand acetyl coenzyme a (ACO) at
2.5A, in which I need to modelled the ACO in O. I generated the torsion
file with the PRODRG2 server, the torsion file is attached. I wonder why
only the 1-12 angles can be torsioned in o(8.0)?
Thanks in advance.
!
!
! This file was generated by PRODRG version 061128.0522
! PRODRG written/copyrighted by Daan van Aalten
! and Alexander Schuettelkopf
!
! Questions/comments to [EMAIL PROTECTED]
!
! When using this software in a publication, cite:
! A. W. Schuettelkopf and D. M. F. van Aalten (2004).
! PRODRG - a tool for high-throughput crystallography
! of protein-ligand complexes.
! Acta Crystallogr. D60, 1355--1363.
!
!
! To use this file add the data _after_ the line starting with
! '.torsion_information' to your current .torsion_information datablock
! (e.g. in torsions.o) and update the datablock header.
!
!
.torsion_information t 46 72
residue COA
torsion T001 0 CBY CBW SBV CBU CBY OBX
torsion T002 0 CBW SBV CBU CBT CBY CBW OBX
torsion T003 0 SBV CBU CBT NBS CBY CBW OBX SBV
torsion T004 0 CBU CBT NBS CBQ CBY CBW OBX SBV CBU
torsion T005 0 CBT NBS CBQ CBP CBY CBW OBX SBV CBU CBT
torsion T006 0 NBS CBQ CBP CBO CBY CBW OBX SBV CBU CBT \
NBS OBR
torsion T007 0 CBQ CBP CBO NBN CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR
torsion T008 0 CBP CBO NBN CBL CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP
torsion T009 0 CBO NBN CBL CBJ CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO
torsion T010 0 NBN CBL CBJ CBF CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN OBM
torsion T011 0 CBL CBJ CBF CBG CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN CBL OBM OBK
torsion T012 0 CBJ CBF CBG OBE CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN CBL OBM CBJ OBK \
CBH CBI
torsion T013 0 CBF CBG OBE PBB CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN CBL OBM CBJ OBK \
CBF CBH CBI
torsion T014 0 CBG OBE PBB OBA CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN CBL OBM CBJ OBK \
CBF CBH CBI CBG
torsion T015 0 OBE PBB OBA PAX CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN CBL OBM CBJ OBK \
CBF CBH CBI CBG OBE OBC OBD
torsion T016 0 PBB OBA PAX O5* CBY CBW OBX SBV CBU CBT \
NBS CBQ OBR CBP CBO NBN CBL OBM CBJ OBK \
CBF CBH CBI CBG OBE PBB OBC OBD
torsion T017 0 OBA PAX O5* C5* C5* C4* O4* C3* O3* PAP \
OAR OAS OAQ C2* O2* C1* N9 C8 N7 C5 \
C4 N3 C2 N1 C6 N6
torsion T018 0 PAX O5* C5* C4* C4* O4* C3* O3* PAP OAR \
OAS OAQ C2* O2* C1* N9 C8 N7 C5 C4 \
N3 C2 N1 C6 N6
torsion T019 0 O5* C5* C4* C3* O4* C3* O3* PAP OAR OAS \
OAQ C2* O2* C1* N9 C8 N7 C5 C4 N3 \
C2 N1 C6 N6
torsion T020 0 C4* C3* O3* PAP PAP OAR OAS OAQ
torsion T021 0 C3* O3* PAP OAQ OAR OAS OAQ
torsion T022 0 O4* C1* N9 C4 C8 N7 C5 C4 N3 C2 \
N1 C6 N6
--
Peng Zhang, Ph.D. Student
Institute of Biochemistry and Cell Biology
Shanghai Institutes for Biological Sciences
Chinese Academy of Sciences
320 Yue-Yang Road
Shanghai 20031
P.R. China
Tel: 021-5492-1117
Fax: 021-5492-1116
Email: [EMAIL PROTECTED]
