diff --git a/testdata/1A2K.dockq b/testdata/1A2K.dockq index 0ac14cc..ea05b54 100644 --- a/testdata/1A2K.dockq +++ b/testdata/1A2K.dockq @@ -13,25 +13,34 @@ **************************************************************** 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 diff --git a/testdata/1EXB.dockq b/testdata/1EXB.dockq index fdc0805..2e7f40e 100644 --- a/testdata/1EXB.dockq +++ b/testdata/1EXB.dockq @@ -1,17 +1,17 @@ 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 diff --git a/testdata/1EXB_.ABC.dockq b/testdata/1EXB_.ABC.dockq index f63b8b2..803de58 100644 --- a/testdata/1EXB_.ABC.dockq +++ b/testdata/1EXB_.ABC.dockq @@ -1,3 +1,3 @@ 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 diff --git a/testdata/1EXB_AB.BA.dockq b/testdata/1EXB_AB.BA.dockq index b864372..7525ac5 100644 --- a/testdata/1EXB_AB.BA.dockq +++ b/testdata/1EXB_AB.BA.dockq @@ -1,17 +1,17 @@ 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 diff --git a/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq b/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq index 1c263d6..24e9bb4 100644 --- a/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq +++ b/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq @@ -1,17 +1,17 @@ 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 diff --git a/testdata/1EXB_DH.AE.dockq b/testdata/1EXB_DH.AE.dockq index 3b5e296..7c374d0 100644 --- a/testdata/1EXB_DH.AE.dockq +++ b/testdata/1EXB_DH.AE.dockq @@ -13,11 +13,14 @@ **************************************************************** 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 diff --git a/testdata/1EXB_DH.AE_cif.dockq b/testdata/1EXB_DH.AE_cif.dockq index 52d2056..b734d70 100644 --- a/testdata/1EXB_DH.AE_cif.dockq +++ b/testdata/1EXB_DH.AE_cif.dockq @@ -13,11 +13,14 @@ **************************************************************** 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 diff --git a/testdata/6q2n_peptide.dockq b/testdata/6q2n_peptide.dockq index eb84ff6..a1fddcc 100644 --- a/testdata/6q2n_peptide.dockq +++ b/testdata/6q2n_peptide.dockq @@ -11,11 +11,14 @@ **************************************************************** 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 diff --git a/testdata/dimer_dimer.dockq b/testdata/dimer_dimer.dockq index 1f4c077..553d642 100644 --- a/testdata/dimer_dimer.dockq +++ b/testdata/dimer_dimer.dockq @@ -1,5 +1,5 @@ Total DockQ over 4 native interfaces: 1.000 with ABLH:ABLH 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 AB:AB examples/dimer_dimer.model.pdb A B -> examples/dimer_dimer.pdb A B -DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AL:AL examples/dimer_dimer.model.pdb A L -> examples/dimer_dimer.pdb A L -DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping AH:AH examples/dimer_dimer.model.pdb A H -> examples/dimer_dimer.pdb A H -DockQ 1.000 DockQ_F1 1.000 Fnat 1.000 iRMS 0.000 LRMS 0.000 Fnonnat 0.000 clashes 0 mapping LH:LH examples/dimer_dimer.model.pdb L H -> examples/dimer_dimer.pdb L 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 AB:AB examples/dimer_dimer.model.pdb A B -> examples/dimer_dimer.pdb A B +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 AL:AL examples/dimer_dimer.model.pdb A L -> examples/dimer_dimer.pdb A L +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 AH:AH examples/dimer_dimer.model.pdb A H -> examples/dimer_dimer.pdb A 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 LH:LH examples/dimer_dimer.model.pdb L H -> examples/dimer_dimer.pdb L H diff --git a/testdata/model.dockq b/testdata/model.dockq index 767269a..9c7b0aa 100644 --- a/testdata/model.dockq +++ b/testdata/model.dockq @@ -13,11 +13,14 @@ **************************************************************** Model : examples/model.pdb Native : examples/native.pdb -Total DockQ over 1 native interfaces: 0.700 +Total DockQ over 1 native interfaces: 0.700 with AB:AB model:native mapping Native chains: A, B Model chains: A, B - DockQ_F1: 0.731 DockQ: 0.700 irms: 1.232 Lrms: 1.516 fnat: 0.533 + fnonnat: 0.238 + clashes: 2.000 + F1: 0.627 + DockQ_F1: 0.731 diff --git a/update_testdata.sh b/update_testdata.sh new file mode 100644 index 0000000..433fb55 --- /dev/null +++ b/update_testdata.sh @@ -0,0 +1,4 @@ +#!/bin/bash +mkdir -p testdata_tmp +sed s/'diff'/'cp'/g run_test.sh | sed s/'testdata'/'testdata_tmp'/g | bash +