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updated testdata
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@bjornwallner
bjornwallner committed Apr 19, 2024
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17 changes: 13 additions & 4 deletions testdata/1A2K.dockq
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****************************************************************
Model : examples/1A2K_r_l_b.model.pdb
Native : examples/1A2K_r_l_b.pdb
Total DockQ over 3 native interfaces: 1.959
Total DockQ over 3 native interfaces: 0.653 with BAC:ABC model:native mapping
Native chains: A, B
Model chains: B, A
DockQ_F1: 0.996
DockQ: 0.994
irms: 0.000
Lrms: 0.000
fnat: 0.983
fnonnat: 0.008
clashes: 0.000
F1: 0.987
DockQ_F1: 0.996
Native chains: A, C
Model chains: B, C
DockQ_F1: 0.567
DockQ: 0.511
irms: 1.237
Lrms: 6.864
fnat: 0.333
fnonnat: 0.000
clashes: 0.000
F1: 0.500
DockQ_F1: 0.567
Native chains: B, C
Model chains: A, C
DockQ_F1: 0.500
DockQ: 0.453
irms: 2.104
Lrms: 8.131
fnat: 0.500
fnonnat: 0.107
clashes: 0.000
F1: 0.641
DockQ_F1: 0.500
32 changes: 16 additions & 16 deletions testdata/1EXB.dockq
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Total DockQ over 16 native interfaces: 0.852 with BACDFHEG:ABDCEGFH model:native mapping
DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C
DockQ 0.552 DockQ_F1 0.606 Fnat 0.304 iRMS 1.458 LRMS 3.757 Fnonnat 0.000 clashes 0 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E
DockQ 0.694 DockQ_F1 0.751 Fnat 0.400 iRMS 0.793 LRMS 2.831 Fnonnat 0.000 clashes 0 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C
DockQ 0.742 DockQ_F1 0.772 Fnat 0.609 iRMS 0.850 LRMS 3.426 Fnonnat 0.176 clashes 0 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F
DockQ 0.824 DockQ_F1 0.853 Fnat 0.800 iRMS 0.625 LRMS 3.994 Fnonnat 0.000 clashes 0 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H
DockQ 0.687 DockQ_F1 0.737 Fnat 0.600 iRMS 1.161 LRMS 3.757 Fnonnat 0.000 clashes 0 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E
DockQ 0.477 DockQ_F1 0.502 Fnat 0.087 iRMS 1.425 LRMS 3.994 Fnonnat 0.000 clashes 0 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H
DockQ 0.775 DockQ_F1 0.812 Fnat 0.609 iRMS 0.711 LRMS 2.831 Fnonnat 0.125 clashes 0 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G
DockQ 0.914 DockQ_F1 0.914 Fnat 1.000 iRMS 0.547 LRMS 3.426 Fnonnat 0.000 clashes 0 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.001 Fnonnat 0.000 clashes 0 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F
DockQ 1.000 DockQ_F1 0.996 Fnat 1.000 iRMS 0.001 LRMS 0.001 Fnonnat 0.024 clashes 0 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H
DockQ 1.000 irms 0.000 Lrms 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C
DockQ 0.552 irms 1.458 Lrms 3.757 fnat 0.304 fnonnat 0.000 clashes 0.000 F1 0.467 DockQ_F1 0.606 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E
DockQ 0.694 irms 0.793 Lrms 2.831 fnat 0.400 fnonnat 0.000 clashes 0.000 F1 0.571 DockQ_F1 0.751 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C
DockQ 0.742 irms 0.850 Lrms 3.426 fnat 0.609 fnonnat 0.176 clashes 0.000 F1 0.700 DockQ_F1 0.772 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F
DockQ 0.824 irms 0.625 Lrms 3.994 fnat 0.800 fnonnat 0.000 clashes 0.000 F1 0.889 DockQ_F1 0.853 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H
DockQ 0.687 irms 1.161 Lrms 3.757 fnat 0.600 fnonnat 0.000 clashes 0.000 F1 0.750 DockQ_F1 0.737 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E
DockQ 0.477 irms 1.425 Lrms 3.994 fnat 0.087 fnonnat 0.000 clashes 0.000 F1 0.160 DockQ_F1 0.502 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H
DockQ 0.775 irms 0.711 Lrms 2.831 fnat 0.609 fnonnat 0.125 clashes 0.000 F1 0.718 DockQ_F1 0.812 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G
DockQ 0.914 irms 0.547 Lrms 3.426 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 0.914 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F
DockQ 0.992 irms 0.001 Lrms 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G
DockQ 0.992 irms 0.001 Lrms 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H
DockQ 0.992 irms 0.001 Lrms 0.001 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F
DockQ 1.000 irms 0.001 Lrms 0.001 fnat 1.000 fnonnat 0.024 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H
4 changes: 2 additions & 2 deletions testdata/1EXB_.ABC.dockq
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Total DockQ over 2 native interfaces: 0.998 with ABC:ABC model:native mapping
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AC:AC examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb A C
DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BC:BC examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb B C
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:AC examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb A C
DockQ 1.000 irms 0.000 Lrms 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:BC examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb B C
32 changes: 16 additions & 16 deletions testdata/1EXB_AB.BA.dockq
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Total DockQ over 16 native interfaces: 0.852 with ABCDFHEG:BADCEGFH model:native mapping
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C
DockQ 0.742 DockQ_F1 0.772 Fnat 0.609 iRMS 0.850 LRMS 3.426 Fnonnat 0.176 clashes 0 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F
DockQ 0.824 DockQ_F1 0.853 Fnat 0.800 iRMS 0.625 LRMS 3.994 Fnonnat 0.000 clashes 0 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H
DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C
DockQ 0.552 DockQ_F1 0.606 Fnat 0.304 iRMS 1.458 LRMS 3.757 Fnonnat 0.000 clashes 0 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E
DockQ 0.694 DockQ_F1 0.751 Fnat 0.400 iRMS 0.793 LRMS 2.831 Fnonnat 0.000 clashes 0 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G
DockQ 0.687 DockQ_F1 0.737 Fnat 0.600 iRMS 1.161 LRMS 3.757 Fnonnat 0.000 clashes 0 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E
DockQ 0.477 DockQ_F1 0.502 Fnat 0.087 iRMS 1.425 LRMS 3.994 Fnonnat 0.000 clashes 0 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H
DockQ 0.775 DockQ_F1 0.812 Fnat 0.609 iRMS 0.711 LRMS 2.831 Fnonnat 0.125 clashes 0 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G
DockQ 0.914 DockQ_F1 0.914 Fnat 1.000 iRMS 0.547 LRMS 3.426 Fnonnat 0.000 clashes 0 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.001 Fnonnat 0.000 clashes 0 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F
DockQ 1.000 DockQ_F1 0.996 Fnat 1.000 iRMS 0.001 LRMS 0.001 Fnonnat 0.024 clashes 0 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C
DockQ 0.742 irms 0.850 Lrms 3.426 fnat 0.609 fnonnat 0.176 clashes 0.000 F1 0.700 DockQ_F1 0.772 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F
DockQ 0.824 irms 0.625 Lrms 3.994 fnat 0.800 fnonnat 0.000 clashes 0.000 F1 0.889 DockQ_F1 0.853 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H
DockQ 1.000 irms 0.000 Lrms 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C
DockQ 0.552 irms 1.458 Lrms 3.757 fnat 0.304 fnonnat 0.000 clashes 0.000 F1 0.467 DockQ_F1 0.606 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E
DockQ 0.694 irms 0.793 Lrms 2.831 fnat 0.400 fnonnat 0.000 clashes 0.000 F1 0.571 DockQ_F1 0.751 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G
DockQ 0.687 irms 1.161 Lrms 3.757 fnat 0.600 fnonnat 0.000 clashes 0.000 F1 0.750 DockQ_F1 0.737 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E
DockQ 0.477 irms 1.425 Lrms 3.994 fnat 0.087 fnonnat 0.000 clashes 0.000 F1 0.160 DockQ_F1 0.502 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H
DockQ 0.775 irms 0.711 Lrms 2.831 fnat 0.609 fnonnat 0.125 clashes 0.000 F1 0.718 DockQ_F1 0.812 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G
DockQ 0.914 irms 0.547 Lrms 3.426 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 0.914 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F
DockQ 0.992 irms 0.001 Lrms 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G
DockQ 0.992 irms 0.001 Lrms 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H
DockQ 0.992 irms 0.001 Lrms 0.001 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F
DockQ 1.000 irms 0.001 Lrms 0.001 fnat 1.000 fnonnat 0.024 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H
32 changes: 16 additions & 16 deletions testdata/1EXB_ABCDEFGH.BADCFEHG.dockq
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Total DockQ over 16 native interfaces: 0.852 with ABCDEFGH:BADCFEHG model:native mapping
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C
DockQ 0.742 DockQ_F1 0.772 Fnat 0.609 iRMS 0.850 LRMS 3.426 Fnonnat 0.176 clashes 0 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F
DockQ 0.824 DockQ_F1 0.853 Fnat 0.800 iRMS 0.625 LRMS 3.994 Fnonnat 0.000 clashes 0 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H
DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D
DockQ 0.995 DockQ_F1 0.998 Fnat 0.985 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C
DockQ 0.552 DockQ_F1 0.606 Fnat 0.304 iRMS 1.458 LRMS 3.757 Fnonnat 0.000 clashes 0 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E
DockQ 0.694 DockQ_F1 0.751 Fnat 0.400 iRMS 0.793 LRMS 2.831 Fnonnat 0.000 clashes 0 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G
DockQ 0.687 DockQ_F1 0.737 Fnat 0.600 iRMS 1.161 LRMS 3.757 Fnonnat 0.000 clashes 0 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E
DockQ 0.477 DockQ_F1 0.502 Fnat 0.087 iRMS 1.425 LRMS 3.994 Fnonnat 0.000 clashes 0 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H
DockQ 0.914 DockQ_F1 0.914 Fnat 1.000 iRMS 0.547 LRMS 3.426 Fnonnat 0.000 clashes 0 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F
DockQ 0.775 DockQ_F1 0.812 Fnat 0.609 iRMS 0.711 LRMS 2.831 Fnonnat 0.125 clashes 0 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G
DockQ 1.000 DockQ_F1 0.996 Fnat 1.000 iRMS 0.001 LRMS 0.001 Fnonnat 0.024 clashes 0 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.001 Fnonnat 0.000 clashes 0 mapping EH:FG examples/1EXB_r_l_b.model.pdb E H -> examples/1EXB_r_l_b.pdb F G
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H
DockQ 0.992 DockQ_F1 0.996 Fnat 0.976 iRMS 0.001 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C
DockQ 0.742 irms 0.850 Lrms 3.426 fnat 0.609 fnonnat 0.176 clashes 0.000 F1 0.700 DockQ_F1 0.772 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F
DockQ 0.824 irms 0.625 Lrms 3.994 fnat 0.800 fnonnat 0.000 clashes 0.000 F1 0.889 DockQ_F1 0.853 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H
DockQ 1.000 irms 0.000 Lrms 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D
DockQ 0.995 irms 0.000 Lrms 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C
DockQ 0.552 irms 1.458 Lrms 3.757 fnat 0.304 fnonnat 0.000 clashes 0.000 F1 0.467 DockQ_F1 0.606 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E
DockQ 0.694 irms 0.793 Lrms 2.831 fnat 0.400 fnonnat 0.000 clashes 0.000 F1 0.571 DockQ_F1 0.751 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G
DockQ 0.687 irms 1.161 Lrms 3.757 fnat 0.600 fnonnat 0.000 clashes 0.000 F1 0.750 DockQ_F1 0.737 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E
DockQ 0.477 irms 1.425 Lrms 3.994 fnat 0.087 fnonnat 0.000 clashes 0.000 F1 0.160 DockQ_F1 0.502 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H
DockQ 0.914 irms 0.547 Lrms 3.426 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 0.914 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F
DockQ 0.775 irms 0.711 Lrms 2.831 fnat 0.609 fnonnat 0.125 clashes 0.000 F1 0.718 DockQ_F1 0.812 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G
DockQ 1.000 irms 0.001 Lrms 0.001 fnat 1.000 fnonnat 0.024 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H
DockQ 0.992 irms 0.001 Lrms 0.001 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EH:FG examples/1EXB_r_l_b.model.pdb E H -> examples/1EXB_r_l_b.pdb F G
DockQ 0.992 irms 0.001 Lrms 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H
DockQ 0.992 irms 0.001 Lrms 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G
7 changes: 5 additions & 2 deletions testdata/1EXB_DH.AE.dockq
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****************************************************************
Model : examples/1EXB_r_l_b.model.pdb
Native : examples/1EXB_r_l_b.pdb
Total DockQ over 1 native interfaces: 0.775
Total DockQ over 1 native interfaces: 0.775 with DH:AE model:native mapping
Native chains: A, E
Model chains: D, H
DockQ_F1: 0.812
DockQ: 0.775
irms: 0.711
Lrms: 2.831
fnat: 0.609
fnonnat: 0.125
clashes: 0.000
F1: 0.718
DockQ_F1: 0.812
7 changes: 5 additions & 2 deletions testdata/1EXB_DH.AE_cif.dockq
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****************************************************************
Model : examples/1EXB_r_l_b.model.pdb
Native : examples/1EXB.cif.gz
Total DockQ over 1 native interfaces: 0.775
Total DockQ over 1 native interfaces: 0.775 with DH:AE model:native mapping
Native chains: A, E
Model chains: D, H
DockQ_F1: 0.812
DockQ: 0.775
irms: 0.711
Lrms: 2.831
fnat: 0.609
fnonnat: 0.125
clashes: 0.000
F1: 0.718
DockQ_F1: 0.812
7 changes: 5 additions & 2 deletions testdata/6q2n_peptide.dockq
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****************************************************************
Model : examples/6qwn-assembly1.cif.gz
Native : examples/6qwn-assembly2.cif.gz
Total DockQ over 1 native interfaces: 0.872
Total DockQ over 1 native interfaces: 0.872 with AF:BG model:native mapping
Native chains: B, G
Model chains: A, F
DockQ_F1: 0.885
DockQ: 0.872
irms: 0.588
Lrms: 0.982
fnat: 0.762
fnonnat: 0.158
clashes: 0.000
F1: 0.800
DockQ_F1: 0.885
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