urokinase receptor model5 and xray conformations of ligands, minimized with
medium constraints.

==================================
COMBINE model for uPA:
final1 after variable selection with LV3
partial weights for LV5

/home/henricsn/combine2go/data/urokinase/prep-anal/model/model5_xray_medium/anal-ki-neu/
02.02.2006

image for annual report:
------------------------
getfile=$(find ./ -maxdepth 1 -name "A??.0.vdw")
echo $getfile tmp1
paste $getfile tmp
cat tmp1 tmp paste-all.vdw
paste-all.vdw
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getfile=$(find ./ -maxdepth 1 -name "A??.0.elec")
echo $getfile tmp1
paste $getfile tmp
cat tmp1 tmp paste-all.elec
paste-all.elec

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excel:
interactions.xls

-------------

pymol: interaction-energies-annual-report.pse
receptor: A18.0.minbres.pdb

A18
ligand of A18.0.minbres.pdb
A18.png

A18-moved-noshadow.png
A18-moved.png

A18pvdw
(van der Waals interactions of A18 * partial weights)
A18-partialweight_x_vdw
data2b_res A18pvdw, A18-partialweight_x_vdw
color_b(selection='A18pvdw', item='b', gradient='rwb', mode='hist',minimum='-1',maximum='1')
A18pvdw.png

A18pelec
(elec interactions of A18 * partial weights)
A18-partialweight_x_elec
data2b_res A18pelec, A18-partialweight_x_elec
color_b(selection='A18pelec', item='b', gradient='rwb', mode='hist',minimum='-1',maximum='1')
A18pelec.png

A18vdw
(van der Waals interactions of A18)
A18.0.vdw
data2b_res A18vdw, A18.0.vdw
color_b(selection='A18vdw', item='b', gradient='rwb', mode='hist',minimum='-1',maximum='1')
A18vdw.png

A18elec
(elec interactions of A18)
A18.0.elec
data2b_res A18elec, A18.0.elec
color_b(selection='A18elec', item='b', gradient='rwb', mode='hist',minimum='-1',maximum='1')
A18elec.png

mean-vdw
(mean of vdw inderactions of all used structures for COMBINE model)
mittelwert_vdw
data2b_res mean-vdw, mittelwert_vdw
color_b(selection='mean-vdw', item='b', gradient='rwb', mode='hist',minimum='-1',maximum='1')
mean-vdw.png

mean-elec
(mean of elec inderactions of all used structures for COMBINE model)
mittelwert_elec
data2b_res mean-elec, mittelwert_elec
color_b(selection='mean-elec', item='b', gradient='rwb', mode='hist',minimum='-1',maximum='1')
mean-elec.png

partials_of_vdw
(partial weights of vdw)
partialweight_of_vdw
data2b_res partials_of_vdw, partialweight_of_vdw
color_b(selection='partials_of_vdw', item='b', gradient='rwb', mode='hist',minimum='-0.1',maximum='.1')
partials_of_vdw.png

partials_of_elec
(partial weights of elec)
partialweight_of_elec
data2b_res partials_of_elec, partialweight_of_elec
color_b(selection='partials_of_elec', item='b', gradient='rwb', mode='hist',minimum='-0.1',maximum='.1')
partials_of_elec.png


ray 1200,900


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