NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type

530793 2li9 17884 cing 1-original 3 XPLOR/CNS dihedral angle

!dihedral restraints
assign (resid  7 and segid A  and name   C) (resid  8 and segid A  and name   N)
       (resid  8 and segid A  and name  CA) (resid  8 and segid A  and name   C) 1.0  -140.00    30.00 2  !8phi chainA

assign (resid  7 and segid B  and name   C) (resid  8 and segid B  and name   N)
       (resid  8 and segid B  and name  CA) (resid  8 and segid B  and name   C) 1.0  -140.00    30.00 2  !8phi chainB
       
       
!impropers for Zn coordination taken from QM/MM calculations       
assign (resid 6 and segid A  and name    Nd1) (resid 14 and segid B  and name   Ne2)
       (resid 17   and name    ZN)            (resid  6 and segid B  and name   Nd1) 1.0  120.00    5.00 2
       
assign (resid  6 and segid B  and name   Nd1) (resid 14 and segid B  and name   Ne2)
       (resid 17   and name    ZN)            (resid 14 and segid A  and name   Ne2) 1.0  120.00    5.00 2       

assign (resid 14 and segid A  and name   Ne2) (resid 14 and segid B  and name   Ne2)
       (resid 17   and name    ZN)            (resid  6 and segid A  and name   Nd1) 1.0  120.00    5.00 2       
       
assign (resid 6 and segid B  and name   Nd1) (resid 14 and segid A  and name   Ne2)
       (resid 17   and name    ZN)           (resid  6 and segid A  and name   Nd1) 1.0  120.00    5.00 2       
       
assign (resid  6 and segid A  and name  Nd1) (resid 14 and segid A  and name   Ne2)
       (resid 17   and name    ZN)           (resid 14 and segid B  and name   Ne2) 1.0  120.00    5.00 2              
       
assign (resid 14 and segid A  and name  Ne2) (resid 14 and segid A  and name   Ne2)
       (resid 17   and name    ZN)           (resid  6 and segid B  and name   Nd1) 1.0  120.00    5.00 2              
       
assign (resid 14 and segid B  and name   Ne2) (resid  6 and segid A  and name   Nd1)
       (resid 17   and name    ZN)            (resid 14 and segid A  and name   Ne2) 1.0  120.00    5.00 2              
       
assign (resid 14 and segid A  and name   Ne2) (resid  6 and segid A  and name   Nd1)
       (resid 17   and name    ZN)            (resid  6 and segid B  and name   Nd1) 1.0  120.00    5.00 2                     
       
assign (resid  6 and segid B  and name   Nd1) (resid  6 and segid A  and name   Nd1)
       (resid 17   and name    ZN)            (resid 14 and segid B  and name   Ne2) 1.0  120.00    5.00 2                     
       
assign (resid 14 and segid B  and name   Ne2) (resid  6 and segid B  and name   Nd1)
       (resid 17   and name    ZN)            (resid  6 and segid A  and name   Nd1) 1.0  120.00    5.00 2                     
       
assign (resid  6 and segid A  and name   Nd1) (resid  6 and segid B  and name   Nd1)
       (resid 17   and name    ZN)            (resid 14 and segid A  and name   Ne2) 1.0  120.00    5.00 2       
       
assign (resid 14 and segid A  and name   Ne2) (resid  6 and segid B  and name   Nd1)
       (resid 17   and name    ZN)            (resid 14 and segid B  and name   Ne2) 1.0  120.00    5.00 2       
       
assign (resid 17   and name    ZN)            (resid  6 and segid A  and name   Nd1)
       (resid  6 and segid A  and name   Ce1) (resid  6 and segid A  and name   Ne2) 1.0  180.00    5.00 2       
       
assign (resid 17   and name    ZN)            (resid  6 and segid A  and name   Nd1)
       (resid  6 and segid A  and name    Cg) (resid  6 and segid A  and name   Cd2) 1.0 -180.00    5.00 2              

assign (resid 17  and name     ZN)            (resid 14 and segid A  and name   Ne2)
       (resid 14 and segid A  and name   Ce1) (resid 14 and segid A  and name   Nd1) 1.0  180.00    5.00 2       
       
assign (resid 17   and name    ZN)            (resid 14 and segid A  and name   Ne2)
       (resid 14 and segid A  and name   Cd2) (resid 14 and segid A  and name    Cg) 1.0 -180.00    5.00 2              

assign (resid 17   and name    ZN)            (resid  6 and segid B  and name   Nd1)
       (resid  6 and segid B  and name   Ce1) (resid  6 and segid B  and name   Ne2) 1.0  180.00    5.00 2       
       
assign (resid 17   and name    ZN)            (resid  6 and segid B  and name   Nd1)
       (resid  6 and segid B  and name    Cg) (resid  6 and segid B  and name   Cd2) 1.0 -180.00    5.00 2              

assign (resid 17   and name    ZN)            (resid 14 and segid B  and name   Ne2)
       (resid 14 and segid B  and name   Ce1) (resid 14 and segid B  and name   Nd1) 1.0  180.00    5.00 2       
       
assign (resid 17   and name    ZN)            (resid 14 and segid B  and name   Ne2)
       (resid 14 and segid B  and name   Cd2) (resid 14 and segid B  and name    Cg) 1.0 -180.00    5.00 2

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image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type
	530793	2li9	17884	cing	1-original	3	XPLOR/CNS	dihedral angle