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
54
55
56
57
58
59
60
61
62
63
64
|
# AVS field file
#
# AutoDock Atomic Affinity and Electrostatic Grids
#
# Created by autogrid4.
#
#SPACING 0.375
#NELEMENTS 52 52 52
#CENTER 15.190 53.903 16.917
#MACROMOLECULE 1iep_receptor.pdbqt
#GRID_PARAMETER_FILE 1iep_receptor.gpf
#
ndim=3 # number of dimensions in the field
dim1=53 # number of x-elements
dim2=53 # number of y-elements
dim3=53 # number of z-elements
nspace=3 # number of physical coordinates per point
veclen=19 # 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=1iep_receptor.maps.xyz filetype=ascii offset=0
coord 2 file=1iep_receptor.maps.xyz filetype=ascii offset=2
coord 3 file=1iep_receptor.maps.xyz filetype=ascii offset=4
label=HD-affinity # component label for variable 1
label=C-affinity # component label for variable 2
label=A-affinity # component label for variable 3
label=N-affinity # component label for variable 4
label=NA-affinity # component label for variable 5
label=OA-affinity # component label for variable 6
label=F-affinity # component label for variable 7
label=P-affinity # component label for variable 8
label=SA-affinity # component label for variable 9
label=S-affinity # component label for variable 10
label=Cl-affinity # component label for variable 11
label=CL-affinity # component label for variable 12
label=Br-affinity # component label for variable 13
label=BR-affinity # component label for variable 14
label=I-affinity # component label for variable 15
label=Si-affinity # component label for variable 16
label=B-affinity # component label for variable 17
label=Electrostatics # component label for variable 17
label=Desolvation # component label for variable 18
#
# location of affinity grid files and how to read them
#
variable 1 file=1iep_receptor.HD.map filetype=ascii skip=6
variable 2 file=1iep_receptor.C.map filetype=ascii skip=6
variable 3 file=1iep_receptor.A.map filetype=ascii skip=6
variable 4 file=1iep_receptor.N.map filetype=ascii skip=6
variable 5 file=1iep_receptor.NA.map filetype=ascii skip=6
variable 6 file=1iep_receptor.OA.map filetype=ascii skip=6
variable 7 file=1iep_receptor.F.map filetype=ascii skip=6
variable 8 file=1iep_receptor.P.map filetype=ascii skip=6
variable 9 file=1iep_receptor.SA.map filetype=ascii skip=6
variable 10 file=1iep_receptor.S.map filetype=ascii skip=6
variable 11 file=1iep_receptor.Cl.map filetype=ascii skip=6
variable 12 file=1iep_receptor.CL.map filetype=ascii skip=6
variable 13 file=1iep_receptor.Br.map filetype=ascii skip=6
variable 14 file=1iep_receptor.BR.map filetype=ascii skip=6
variable 15 file=1iep_receptor.I.map filetype=ascii skip=6
variable 16 file=1iep_receptor.Si.map filetype=ascii skip=6
variable 17 file=1iep_receptor.B.map filetype=ascii skip=6
variable 18 file=1iep_receptor.e.map filetype=ascii skip=6
variable 19 file=1iep_receptor.d.map filetype=ascii skip=6
|
