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89d9c28 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 | # 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
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