(xtalinfo-
(-spacegroup 001 Triclinic: P1)
(-unitcell 100,100,100,90,90,90)
(-switchYZ -1)
(-currentview 4)
(-data PDB)
(-sourcefile c:\origami\data\1hld.pdb)
(-1hld.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 375 w/ 500 pm)
(atominfo-
(-selected |.NAD..801|.ZN..375|ARG.A.369|CYS.A.174|CYS.A.46|GLU.A.68|GLY.A.175|HIS.A.67|SER.A.48|)
(-pt .ZN..375_ZN)
(-center 1,.ZN..375_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 1200)
(-atomsize 50)
(-envfactor 1)
(-viewangles -133.141038845188, 151.983220401244, -131.287383173814)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN..375_ZN CYS.A.174_SG CYS.A.46_SG HIS.A.67_NE2)
(define ElementNames [ (Zn) (S) (S) (N) ] )
(shape trigonal pyramidal)
(distance .ZN..375_ZN-CYS.A.46_SG 222.950)
(distance .ZN..375_ZN-HIS.A.67_NE2 223.464)
(distance .ZN..375_ZN-CYS.A.174_SG 230.379)
(angle HIS.A.67_NE2-.ZN..375_ZN-CYS.A.174_SG 104.450)
(angle HIS.A.67_NE2-.ZN..375_ZN-CYS.A.46_SG 114.958)
(angle CYS.A.46_SG-.ZN..375_ZN-CYS.A.174_SG 129.355)
)
)
)
(view-
(-n 2)
(-name Zn 376 w/ 500 pm)
(atominfo-
(-selected |.ZN..376|CYS.A.100|CYS.A.103|CYS.A.111|CYS.A.97|GLN.A.96|GLY.A.98|LEU.A.112|LYS.A.113|LYS.A.99|)
(-pt .ZN..376_ZN)
(-center 1,.ZN..376_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 1200)
(-atomsize 50)
(-envfactor 1)
(-viewangles -170.35125847623, 139.116252534234, -160.166409554096)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN..376_ZN CYS.A.100_SG CYS.A.103_SG CYS.A.111_SG CYS.A.97_SG)
(define ElementNames [ (Zn) (S) (S) (S) (S) ] )
(shape tetrahedral)
(distance .ZN..376_ZN-CYS.A.103_SG 230.751)
(distance .ZN..376_ZN-CYS.A.97_SG 231.015)
(distance .ZN..376_ZN-CYS.A.100_SG 232.095)
(distance .ZN..376_ZN-CYS.A.111_SG 242.477)
(angle CYS.A.97_SG-.ZN..376_ZN-CYS.A.111_SG 103.614)
(angle CYS.A.111_SG-.ZN..376_ZN-CYS.A.103_SG 105.464)
(angle CYS.A.103_SG-.ZN..376_ZN-CYS.A.100_SG 106.966)
(angle CYS.A.97_SG-.ZN..376_ZN-CYS.A.100_SG 107.883)
(angle CYS.A.97_SG-.ZN..376_ZN-CYS.A.103_SG 114.979)
(angle CYS.A.111_SG-.ZN..376_ZN-CYS.A.100_SG 118.298)
)
)
)
(view-
(-n 3)
(-name Zn 775 w/ 500 pm)
(atominfo-
(-selected |.ZN..775|ARG.B.369|CYS.B.174|CYS.B.46|GLY.B.175|HIS.B.67|SER.B.48|)
(-pt .ZN..775_ZN)
(-center 1,.ZN..775_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 250)
)
(viewoptions-
(-scale 1496)
(-atomsize 50)
(-envfactor 1)
(-viewangles -2.62748029487184, 70.8906925048468, 10.2250386065293)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN..775_ZN CYS.B.174_SG CYS.B.46_SG HIS.B.67_NE2)
(define ElementNames [ (Zn) (S) (S) (N) ] )
(shape trigonal pyramidal)
(distance .ZN..775_ZN-CYS.B.174_SG 219.280)
(distance .ZN..775_ZN-CYS.B.46_SG 219.970)
(distance .ZN..775_ZN-HIS.B.67_NE2 221.218)
(angle HIS.B.67_NE2-.ZN..775_ZN-CYS.B.46_SG 111.369)
(angle HIS.B.67_NE2-.ZN..775_ZN-CYS.B.174_SG 111.683)
(angle CYS.B.46_SG-.ZN..775_ZN-CYS.B.174_SG 121.538)
)
)
)
(view-
(-n 4)
(-name Zn 776 w/ 500 pm)
(atominfo-
(-selected |.ZN..776|CYS.B.100|CYS.B.103|CYS.B.111|CYS.B.97|GLN.B.96|GLY.B.98|LEU.B.112|LYS.B.113|LYS.B.99|)
(-pt .ZN..776_ZN)
(-center 1,.ZN..776_ZN)
(-natoms 0)
)
(atomoptions-
(-include all)
(-maxdist 251)
)
(viewoptions-
(-scale 1496)
(-atomsize 50)
(-envfactor 1)
(-viewangles 3.98894238526006, 70.5491425571424, 7.11922147097638)
(-showunitcell 0)
(-showselectedonly 0)
(-showbonds -1)
(-showatoms -1)
(-applysymmetry 0)
)
(modelinfo-
(-havelibrarydata -1)
(-structure
(structure !.ZN..776_ZN CYS.B.100_SG CYS.B.103_SG CYS.B.111_SG CYS.B.97_SG)
(define ElementNames [ (Zn) (S) (S) (S) (S) ] )
(shape tetrahedral)
(distance .ZN..776_ZN-CYS.B.103_SG 228.314)
(distance .ZN..776_ZN-CYS.B.100_SG 244.880)
(distance .ZN..776_ZN-CYS.B.111_SG 249.242)
(distance .ZN..776_ZN-CYS.B.97_SG 250.870)
(angle CYS.B.97_SG-.ZN..776_ZN-CYS.B.111_SG 102.489)
(angle CYS.B.111_SG-.ZN..776_ZN-CYS.B.103_SG 102.559)
(angle CYS.B.97_SG-.ZN..776_ZN-CYS.B.100_SG 107.087)
(angle CYS.B.103_SG-.ZN..776_ZN-CYS.B.100_SG 113.846)
(angle CYS.B.97_SG-.ZN..776_ZN-CYS.B.103_SG 114.656)
(angle CYS.B.111_SG-.ZN..776_ZN-CYS.B.100_SG 115.863)
)
)
)