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| # AVS field file | |
| # | |
| # AutoDock Atomic Affinity and Electrostatic Grids | |
| # | |
| # Created by autogrid4. | |
| # | |
| #SPACING 0.375 | |
| #NELEMENTS 64 64 64 | |
| #CENTER 7.375 194.927 16.540 | |
| #MACROMOLECULE receptorH_rigid.pdbqt | |
| #GRID_PARAMETER_FILE receptorH.gpf | |
| # | |
| ndim=3 # number of dimensions in the field | |
| dim1=65 # number of x-elements | |
| dim2=65 # number of y-elements | |
| dim3=65 # number of z-elements | |
| nspace=3 # number of physical coordinates per point | |
| veclen=13 # number of affinity values at each point | |
| data=float # data type (byte, integer, float, double) | |
| field=uniform # field type (uniform, rectilinear, irregular) | |
| coord 1 file=4WKQ_receptor_v5_SBr.maps.xyz filetype=ascii offset=0 | |
| coord 2 file=4WKQ_receptor_v5_SBr.maps.xyz filetype=ascii offset=2 | |
| coord 3 file=4WKQ_receptor_v5_SBr.maps.xyz filetype=ascii offset=4 | |
| label=A-affinity # component label for variable 1 | |
| label=C-affinity # component label for variable 2 | |
| label=F-affinity # component label for variable 3 | |
| label=N-affinity # component label for variable 4 | |
| label=NA-affinity # component label for variable 5 | |
| label=Cl-affinity # component label for variable 6 | |
| label=OA-affinity # component label for variable 7 | |
| label=HD-affinity # component label for variable 8 | |
| label=S-affinity # component label for variable 9 | |
| label=SA-affinity # component label for variable 10 | |
| label=Br-affinity # component label for variable 11 | |
| label=Electrostatics # component label for variable 11 | |
| label=Desolvation # component label for variable 12 | |
| # | |
| # location of affinity grid files and how to read them | |
| # | |
| variable 1 file=4WKQ_receptor.A.map filetype=ascii skip=6 | |
| variable 2 file=4WKQ_receptor.C.map filetype=ascii skip=6 | |
| variable 3 file=4WKQ_receptor.F.map filetype=ascii skip=6 | |
| variable 4 file=4WKQ_receptor.N.map filetype=ascii skip=6 | |
| variable 5 file=4WKQ_receptor.NA.map filetype=ascii skip=6 | |
| variable 6 file=4WKQ_receptor.Cl.map filetype=ascii skip=6 | |
| variable 7 file=4WKQ_receptor.OA.map filetype=ascii skip=6 | |
| variable 8 file=4WKQ_receptor.HD.map filetype=ascii skip=6 | |
| variable 9 file=4WKQ_receptor.S.map filetype=ascii skip=6 | |
| variable 10 file=4WKQ_receptor.Br.map filetype=ascii skip=6 | |
| variable 11 file=4WKQ_receptor.SA.map filetype=ascii skip=6 | |
| variable 12 file=4WKQ_receptor.e.map filetype=ascii skip=6 | |
| variable 13 file=4WKQ_receptor.d.map filetype=ascii skip=6 | |