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root/owl/trunk/src/owl/tests/core/structure/data/testset_interfaces.txt
Revision: 1242
Committed: Wed Sep 29 15:22:49 2010 UTC (9 years, 4 months ago) by jmduarteg
File size: 69 byte(s)
Log Message:
Fixed bug: NACCESS (weirdly) calculates slightly different ASA values for same molecule in different orientation (i.e. it depends on the choice of axes)!! That produces then some strange BSA values (including some negative) and slight discrepancies. Thus now we run NACCESS always for each of the 2 isolated molecules of the interface and then the complex (and so losing efficiency).
Line File contents
1 #3NQJ
2 3KA0
3 #3MYI
4 3MQL
5 7ODC
6 2XMT
7 1WB4
8 1D2S
9 1WVF
10 #1W0N
11 #1FB6
12 1OEW
13 3AD7

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