(xtalinfo-
(-spacegroup 001 Triclinic: P1)
(-unitcell 100,100,100,90,90,90)
(-switchYZ -1)
(-currentview 4)
(-data PDB)
(-sourcefile c:\origami\data\1kev.pdb)
(-1kev.pdb)
)
(view-
(-n 0)
(-name current)
(atominfo-
(-selected |.FE2.A.193|.HOH.A.194|ASP.A.156|HIS.A.160|HIS.A.26|HIS.A.73|)
(-pt .FE2.A.193_FE)
(-center 1,.FE2.A.193_FE)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 1200)
(-atomsize 50)
(-envfactor 1)
(-viewangles -105.223406190004, 74.0546748648523, 24.9084026687935)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.FE2.A.193_FE .HOH.A.194_O ASP.A.156_OD2 HIS.A.160_NE2 HIS.A.26_NE2 HIS.A.73_NE2)
(define ElementNames [ (Fe) (O) (O) (N) (N) (N) ] )
(shape trigonal bipyramidal)
(distance .FE2.A.193_FE-ASP.A.156_OD2 195.178)
(distance .FE2.A.193_FE-.HOH.A.194_O 202.662)
(distance .FE2.A.193_FE-HIS.A.73_NE2 206.248)
(distance .FE2.A.193_FE-HIS.A.160_NE2 212.784)
(distance .FE2.A.193_FE-HIS.A.26_NE2 218.558)
(angle HIS.A.26_NE2-.FE2.A.193_FE-ASP.A.156_OD2 84.920)
(angle HIS.A.73_NE2-.FE2.A.193_FE-.HOH.A.194_O 87.175)
(angle ASP.A.156_OD2-.FE2.A.193_FE-.HOH.A.194_O 88.991)
(angle HIS.A.160_NE2-.FE2.A.193_FE-.HOH.A.194_O 90.027)
(angle HIS.A.26_NE2-.FE2.A.193_FE-HIS.A.160_NE2 92.994)
(angle HIS.A.73_NE2-.FE2.A.193_FE-HIS.A.26_NE2 95.215)
(angle HIS.A.73_NE2-.FE2.A.193_FE-ASP.A.156_OD2 111.391)
(angle HIS.A.160_NE2-.FE2.A.193_FE-ASP.A.156_OD2 121.565)
(angle HIS.A.73_NE2-.FE2.A.193_FE-HIS.A.160_NE2 126.904)
(angle HIS.A.26_NE2-.FE2.A.193_FE-.HOH.A.194_O 173.908)
)
(-dotted -1)
(-model (bac) 0
T (abe) 1
F
F
F
T (eca) 2
F
F
F
T (cdb) 3
T (dce) 1
F
F
F
T (ebd) 2
F
F
F
F )
(-view
(scale 150)
(offsetx -0.73)
(offsety 0.15)
(rotation 30)
)
(-labels (title Molecular Origami of c:\origami\data\1isa.pdb))
)
)
(view-
(-n 1)
(-name Zn 353A w/ 500 pm)
(atominfo-
(-selected |.HOH..21|.HOH..25|.NDP.A.352|.ZN.A.353|ASP.A.150|CYS.A.37|GLU.A.60|HIS.A.59|MET.A.151|SER.A.39|)
(-pt .ZN.A.353_ZN)
(-center 1,.ZN.A.353_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 2027)
(-atomsize 50)
(-envfactor 1)
(-viewangles -100.132049107585, 95.3182318772464, -84.9320176743414)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN.A.353_ZN ASP.A.150_OD2 CYS.A.37_SG HIS.A.59_NE2)
(define ElementNames [ (Zn) (O) (S) (N) ] )
(shape trigonal pyramidal)
(distance .ZN.A.353_ZN-HIS.A.59_NE2 198.958)
(distance .ZN.A.353_ZN-ASP.A.150_OD2 209.208)
(distance .ZN.A.353_ZN-CYS.A.37_SG 224.357)
(angle HIS.A.59_NE2-.ZN.A.353_ZN-ASP.A.150_OD2 108.444)
(angle HIS.A.59_NE2-.ZN.A.353_ZN-CYS.A.37_SG 122.069)
(angle CYS.A.37_SG-.ZN.A.353_ZN-ASP.A.150_OD2 122.396)
)
)
)
(view-
(-n 2)
(-name Zn 353B w/ 500 pm)
(atominfo-
(-selected |.HOH..148|.HOH..152|.NDP.B.352|.ZN.B.353|ASP.B.150|CYS.B.37|GLU.B.60|HIS.B.59|MET.B.151|SER.B.39|)
(-pt .ZN.B.353_ZN)
(-center 1,.ZN.B.353_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 2360)
(-atomsize 50)
(-envfactor 1)
(-viewangles -100.132049107581, 95.3182318772422, -84.6320176743414)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN.B.353_ZN ASP.B.150_OD2 CYS.B.37_SG GLU.B.60_OE2 HIS.B.59_NE2)
(define ElementNames [ (Zn) (O) (S) (O) (N) ] )
(shape tetrahedral)
(distance .ZN.B.353_ZN-ASP.B.150_OD2 193.524)
(distance .ZN.B.353_ZN-HIS.B.59_NE2 198.066)
(distance .ZN.B.353_ZN-CYS.B.37_SG 241.585)
(distance .ZN.B.353_ZN-GLU.B.60_OE2 242.879)
(angle GLU.B.60_OE2-.ZN.B.353_ZN-ASP.B.150_OD2 88.594)
(angle GLU.B.60_OE2-.ZN.B.353_ZN-CYS.B.37_SG 90.158)
(angle HIS.B.59_NE2-.ZN.B.353_ZN-GLU.B.60_OE2 111.431)
(angle HIS.B.59_NE2-.ZN.B.353_ZN-ASP.B.150_OD2 112.335)
(angle HIS.B.59_NE2-.ZN.B.353_ZN-CYS.B.37_SG 115.402)
(angle CYS.B.37_SG-.ZN.B.353_ZN-ASP.B.150_OD2 128.981)
)
)
)
(view-
(-n 3)
(-name Zn 353C w/ 500 pm)
(atominfo-
(-selected |.HOH..276|.HOH..280|.ZN.C.353|ASP.C.150|CYS.C.37|GLU.C.60|HIS.C.59|MET.C.151|SER.C.39|)
(-pt .ZN.C.353_ZN)
(-center 1,.ZN.C.353_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 2360)
(-atomsize 50)
(-envfactor 1)
(-viewangles 36.4364261904242, 128.887436740674, -21.5125401261461)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN.C.353_ZN ASP.C.150_OD2 CYS.C.37_SG HIS.C.59_NE2)
(define ElementNames [ (Zn) (O) (S) (N) ] )
(shape trigonal pyramidal)
(distance .ZN.C.353_ZN-HIS.C.59_NE2 187.460)
(distance .ZN.C.353_ZN-ASP.C.150_OD2 224.656)
(distance .ZN.C.353_ZN-CYS.C.37_SG 230.791)
(angle HIS.C.59_NE2-.ZN.C.353_ZN-ASP.C.150_OD2 100.279)
(angle CYS.C.37_SG-.ZN.C.353_ZN-ASP.C.150_OD2 110.785)
(angle HIS.C.59_NE2-.ZN.C.353_ZN-CYS.C.37_SG 117.042)
)
)
)
(view-
(-n 4)
(-name Zn 353D w/ 500 pm)
(atominfo-
(-selected |.HOH..405|.HOH..409|.ZN.D.353|ASP.D.150|CYS.D.37|GLU.D.60|HIS.D.59|MET.D.151|SER.D.39|)
(-pt .ZN.D.353_ZN)
(-center 1,.ZN.D.353_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 2360)
(-atomsize 50)
(-envfactor 1)
(-viewangles 11.2732057568103, 68.9310428081462, -24.07040058424)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN.D.353_ZN ASP.D.150_OD2 CYS.D.37_SG HIS.D.59_NE2)
(define ElementNames [ (Zn) (O) (S) (N) ] )
(shape trigonal pyramidal)
(distance .ZN.D.353_ZN-HIS.D.59_NE2 190.907)
(distance .ZN.D.353_ZN-ASP.D.150_OD2 215.269)
(distance .ZN.D.353_ZN-CYS.D.37_SG 230.010)
(angle HIS.D.59_NE2-.ZN.D.353_ZN-ASP.D.150_OD2 102.286)
(angle CYS.D.37_SG-.ZN.D.353_ZN-ASP.D.150_OD2 117.120)
(angle HIS.D.59_NE2-.ZN.D.353_ZN-CYS.D.37_SG 119.005)
)
)
)