Hello, I am trying to generate a zinc finger protein with a Zn2+ atoms.
It is coordinated by 2 CYS and 2 His ,following is my script about adding
zinc,(model PDB didnot have a ZN2+) please help me to check this script ,Thanks
very much.xplor.command(""" topology AUTO ANGLe=False DIHEdral=False END
! patch to create Zn (Cys)2 (His)2 ! 1 and 2 should be CYS ! 3 and 4 should be
HIS
! presidue ZnC2H2! delete atom 1hg end ! delete atom 2hg end ! delete atom
3he2 end ! delete atom 4he2 end
! add bond 5ZN+2 1sg ! add bond 5ZN+2 2sg ! add bond 5ZN+2 3ne2 ! add bond
5ZN+2 4ne2
! add angle 1SG 5ZN+2 2SG ! add angle 1SG 5ZN+2 3ne2 ! add angle 1SG
5ZN+2 4ne2 ! add angle 2SG 5ZN+2 3ne2! add angle 2SG 5ZN+2 4ne2 ! add
angle 3SG 5ZN+2 4ne2 ! end end
!add the PHO groups
segment setup=true number=401 chain sequence ZN2 end end end
!do patch patch cchh reference=1=(resid 8) reference=2=(resid
11) reference=3=(resid 24) reference=4=(resid 28)
reference=5=(resid 401) end
""")
protocol.addUnknownAtoms() for atom in AtomSel("not known"): print
atom.string() import regularize when i run this script ,the error is
"number=401 unrecognized comand " I do not understand the reason,please help
me ,THANS!
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