-------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r T A R G E T -------------------------------------------------------------------------------- Groups summary for TARGET: MODEL contains 2270 atoms CALPHA contains 281 atoms BACKBONE contains 1124 atoms LIGAND contains 957 atoms RECEPTOR contains 1313 atoms INTERFACE contains 915 atoms INTERFACE LIGAND contains 473 atoms INTERFACE RECEPTOR contains 442 atoms TARGET INTERFACE RECEPTOR residues are MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C ILE 49C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTIGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT TARGET INTERFACE LIGAND residues are ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B ASN1041B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B ASN1062B LEU1063B ALA1064B ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQNEETGVTNRDLISRRIKEYNNLA -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Matching the following chains: LIGAND: Target: B Prediction: B RECEPTOR: Target: C Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 T B: AAAKEGWLHFRPL--PWKQMYVVLRGHSLYLYKDKREQAAP------ISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNLAA P B: -AAKEGWLHFRPLVTDWKQMYVVLKGHSLYLYKDKREQTTPSEEEQPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNL-- RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 T C: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRN-- P A: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRNQK Alternative match returns: "CBAB" -------------------------------------------------------------------------------- C O N S E R V A T I O N o f S E Q U E N C E -------------------------------------------------------------------------------- (I)nterface residues (T)arget sequence (C)ommon residues (S)tructurally invariant residues I B: ...........................................ACLIDISYSETKRKNVFRLT....E......DRDDMLAWIKTIQ.....NEE.TGVTNRDLISRRIKEYNNLA. T B: AAAKEGWLHFRPLPWKQMYVVLRGHSLYLYKDKREQAAPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNLAA C B: -AAKEGWL-FRPLpWKQMYVVLrG-SLYLYKDKREQaaPISVNACLIDISYSETKRKNVFRLTTsDCECLFQAEDRDDMLAWIKTIQESSNLnEEDTGVTNRDLISRRIKEYNnL-- S B: AAAKEGWLHFRPLPWKQMYVVLRGHSLYLYKDKREQAAPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNLAA I C: ..MRIL........KTTILYK.KL.EIVTTIPTIGFNVETV.....SFTVWDVGGLDKIRPLWRHYFQNT.............................................................................................. T C: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRN C C: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWR-YFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGL-SLR-RNWYIQATCATSGDGLYEGLDWLSNQLRN S C: ..MRILMVGLDAAGKTTILYKLKLGEIVTTIPT.GFNVETVEY..ISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAE....DAVLLVFANKQDL.NAMNAAEITDKLGL......NWYIQATCATSGDGLY.............. -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- LIGAND PREDICTION CHAIN B with TARGET CHAIN B: 90.20 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN C: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 2246 atoms CALPHA contains 288 atoms BACKBONE contains 1152 atoms LIGAND contains 914 atoms RECEPTOR contains 1332 atoms INTERFACE contains 842 atoms INTERFACE LIGAND contains 377 atoms INTERFACE RECEPTOR contains 465 atoms PREDICTION INTERFACE RECEPTOR residues are LEU 21A LEU 25A ASP 72A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A HIS 80A TYR 81A PHE 82A GLN 83A LEU 88A PHE 90A ARG 97A GLU 98A ARG 99A VAL 100A ASN 101A GLU 102A ALA 103A ARG 104A GLU 105A GLU 106A LEU 107A MET 108A ARG 109A MET 110A LEU 111A ALA 112A GLU 113A ASP 114A GLU 115A LEU 116A ARG 117A LEU 121A MET 134A GLU 138A ILE 139A THR 140A ASP 141A LYS 142A LEU 143A GLY 144A LEU 145A HIS 146A SER 147A LEU 148A ARG 149A HIS 150A ARG 151A TRP 153A LLDRPLWRHYFQLFRERVNEAREELMRMLAEDELRLMEITDKLGLHSLRHRW PREDICTION INTERFACE LIGAND residues are LEU 942B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1036B SER1037B SER1038B GLU1042B THR1045B GLY1046B ASN1049B ARG1050B ILE1053B ARG1056B ILE1057B GLU1059B TYR1060B ASN1061B LCLIDISYSETKRKNVFRTEDRDDMLAWIKTIQESSETGNRIRIEYN -------------------------------------------------------------------------------- P R O J E C T I O N o f I N T E R F A C E -------------------------------------------------------------------------------- INTERFACE residues for TARGET ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B ASN1041B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B ASN1062B LEU1063B MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C ILE 49C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQNEETGVTNRDLISRRIKEYNNLMRILKTTILYKKLEIVTTIPTIGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT PROJECTED INTERFACE residues for PREDICTION ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B ASN1041B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B ASN1062B LEU1063B MET 18A ARG 19A ILE 20A LEU 21A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LYS 38A LEU 39A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A ILE 49A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A HIS 80A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQNEETGVTNRDLISRRIKEYNNLMRILKTTILYKKLEIVTTIPTIGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- P R O J E C T I O N o f I N T E R F A C E R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR INTERFACE residues for TARGET MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C ILE 49C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTIGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT PROJECTED RECEPTOR INTERFACE residues for PREDICTION MET 18A ARG 19A ILE 20A LEU 21A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LYS 38A LEU 39A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A ILE 49A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A HIS 80A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A MRILKTTILYKKLEIVTTIPTIGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET ALA 931B ALA 932B LYS 933B GLU 934B GLY 935B TRP 936B LEU 937B HIS 938B PHE 939B ARG 940B PRO 941B LEU 942B PRO 956B TRP 957B LYS 958B GLN 959B MET 960B TYR 961B VAL 962B VAL 963B LEU 964B ARG 965B GLY 966B HIS 967B SER 968B LEU 969B TYR 970B LEU 971B TYR 972B LYS 973B ASP 974B LYS 975B ARG 976B GLU 977B GLN 978B ALA 979B ALA 986B PRO 987B ILE 988B SER 989B VAL 990B ASN 991B ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B THR1012B SER1013B ASP1014B CYS1015B GLU1016B CYS1017B LEU1018B PHE1019B GLN1020B ALA1021B GLU1022B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1036B SER1037B SER1038B ASN1039B LEU1040B ASN1041B GLU1042B GLU1043B ASP1044B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B ASN1062B LEU1063B AAKEGWLHFRPLPWKQMYVVLRGHSLYLYKDKREQAAPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNL PROJECTED LIGAND residues for PREDICTION ALA 931B ALA 932B LYS 933B GLU 934B GLY 935B TRP 936B LEU 937B HIS 938B PHE 939B ARG 940B PRO 941B LEU 942B ASP 945B TRP 957B LYS 958B GLN 959B MET 960B TYR 961B VAL 962B VAL 963B LEU 964B LYS 965B GLY 966B HIS 967B SER 968B LEU 969B TYR 970B LEU 971B TYR 972B LYS 973B ASP 974B LYS 975B ARG 976B GLU 977B GLN 978B THR 979B THR 980B PRO 981B ILE 988B SER 989B VAL 990B ASN 991B ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B THR1012B SER1013B ASP1014B CYS1015B GLU1016B CYS1017B LEU1018B PHE1019B GLN1020B ALA1021B GLU1022B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1036B SER1037B SER1038B ASN1039B LEU1040B ASN1041B GLU1042B GLU1043B ASP1044B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B ASN1062B LEU1063B AAKEGWLHFRPLDWKQMYVVLKGHSLYLYKDKREQTTPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNL -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET GLY 16C SER 17C MET 18C ARG 19C ILE 20C LEU 21C MET 22C VAL 23C GLY 24C LEU 25C ASP 26C ALA 27C ALA 28C GLY 29C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LEU 37C LYS 38C LEU 39C GLY 40C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C ILE 49C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C GLU 57C TYR 58C LYS 59C ASN 60C ILE 61C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C GLN 86C GLY 87C LEU 88C ILE 89C PHE 90C VAL 91C VAL 92C ASP 93C SER 94C ASN 95C ASP 96C ARG 97C GLU 98C ARG 99C VAL 100C ASN 101C GLU 102C ALA 103C ARG 104C GLU 105C GLU 106C LEU 107C MET 108C ARG 109C MET 110C LEU 111C ALA 112C GLU 113C ASP 114C GLU 115C LEU 116C ARG 117C ASP 118C ALA 119C VAL 120C LEU 121C LEU 122C VAL 123C PHE 124C ALA 125C ASN 126C LYS 127C GLN 128C ASP 129C LEU 130C PRO 131C ASN 132C ALA 133C MET 134C ASN 135C ALA 136C ALA 137C GLU 138C ILE 139C THR 140C ASP 141C LYS 142C LEU 143C GLY 144C LEU 145C HIS 146C SER 147C LEU 148C ARG 149C HIS 150C ARG 151C ASN 152C TRP 153C TYR 154C ILE 155C GLN 156C ALA 157C THR 158C CYS 159C ALA 160C THR 161C SER 162C GLY 163C ASP 164C GLY 165C LEU 166C TYR 167C GLU 168C GLY 169C LEU 170C ASP 171C TRP 172C LEU 173C SER 174C ASN 175C GLN 176C LEU 177C ARG 178C ASN 179C GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRN PROJECTED RECEPTOR residues for PREDICTION GLY 16A SER 17A MET 18A ARG 19A ILE 20A LEU 21A MET 22A VAL 23A GLY 24A LEU 25A ASP 26A ALA 27A ALA 28A GLY 29A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LEU 37A LYS 38A LEU 39A GLY 40A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A ILE 49A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A GLU 57A TYR 58A LYS 59A ASN 60A ILE 61A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A HIS 80A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A GLN 86A GLY 87A LEU 88A ILE 89A PHE 90A VAL 91A VAL 92A ASP 93A SER 94A ASN 95A ASP 96A ARG 97A GLU 98A ARG 99A VAL 100A ASN 101A GLU 102A ALA 103A ARG 104A GLU 105A GLU 106A LEU 107A MET 108A ARG 109A MET 110A LEU 111A ALA 112A GLU 113A ASP 114A GLU 115A LEU 116A ARG 117A ASP 118A ALA 119A VAL 120A LEU 121A LEU 122A VAL 123A PHE 124A ALA 125A ASN 126A LYS 127A GLN 128A ASP 129A LEU 130A PRO 131A ASN 132A ALA 133A MET 134A ASN 135A ALA 136A ALA 137A GLU 138A ILE 139A THR 140A ASP 141A LYS 142A LEU 143A GLY 144A LEU 145A HIS 146A SER 147A LEU 148A ARG 149A HIS 150A ARG 151A ASN 152A TRP 153A TYR 154A ILE 155A GLN 156A ALA 157A THR 158A CYS 159A ALA 160A THR 161A SER 162A GLY 163A ASP 164A GLY 165A LEU 166A TYR 167A GLU 168A GLY 169A LEU 170A ASP 171A TRP 172A LEU 173A SER 174A ASN 175A GLN 176A LEU 177A ARG 178A ASN 179A GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRN -------------------------------------------------------------------------------- C A L C U L A T I O N o f N A T I V E C O N T A C T S -------------------------------------------------------------------------------- Number of Close Contacts: 40 Number of Clashes: 7 TARGET NATIVE CONTACTS: 52 PREDICTION NO CONTACTS: 40 of which native: 0 and non-native: 40 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 56 PREDICTION INTERFACE RESIDUES: 47 of which native: 43 and non-native: 4 p(IR) = 0.7679 p(OP) = 0.0851 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 53 PREDICTION INTERFACE RESIDUES: 52 of which native: 11 and non-native: 41 p(IR) = 0.2075 p(OP) = 0.7885 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 7805.70 RECEPTOR ASA: 8581.20 COMPLEX ASA: 14835.60 IA = 1551.30 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET LEU 994B ILE 995B ASP 996B ILE 997B TYR 999B SER1000B LYS1005B ARG1009B ARG1024B MET1027B LEU1028B ILE1031B GLN1035B GLU1042B GLY1046B ASN1049B ARG1050B ILE1053B SER1054B ARG1056B ILE1057B TYR1060B ASN1061B ARG 19C THR 31C TYR 35C LYS 38C LEU 39C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C ILE 49C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C THR 64C TRP 66C LYS 73C ILE 74C LEU 77C HIS 80C TYR 81C LIDIYSKRRMLIQEGNRISRIYNRTYKLVTTIPTIGFNVETTWKILHY PREDICTION ILE 995B ASP 996B ILE 997B TYR 999B SER1000B GLU1001B LYS1005B ASN1006B ARG1009B ARG1024B ASP1025B MET1027B LEU1028B ALA1029B ILE1031B LYS1032B GLN1035B GLU1036B ARG1056B TYR1060B ARG 79A PHE 82A ASN 101A GLU 102A ARG 104A GLU 105A MET 108A ARG 109A LEU 111A ALA 112A GLU 113A ASP 114A GLY 144A SER 147A LEU 148A ARG 149A HIS 150A ARG 151A IDIYSEKNRRDMLAIKQERYRFNEREMRLAEDGSLRHR TARGET residue composition PRO 1 GLY 2 ALA 0 VAL 2 LEU 4 ILE 8 MET 1 PHE 1 TYR 4 TRP 1 HIS 1 CYS 0 SER 2 THR 6 ASN 3 GLN 1 ASP 1 GLU 2 LYS 3 ARG 5 UNK 0 non-polar 20 (41.7%) polar 16 (33.3%) charged 12 (25.0%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 0 GLY 1 ALA 2 VAL 0 LEU 3 ILE 3 MET 2 PHE 1 TYR 2 TRP 0 HIS 1 CYS 0 SER 2 THR 0 ASN 2 GLN 1 ASP 3 GLU 5 LYS 2 ARG 8 UNK 0 non-polar 12 (31.6%) polar 7 (18.4%) charged 19 (50.0%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 23 PREDICTION LIGAND INTERFACE RESIDUES: 20 of which native: 14 and non-native: 6 f(IR)_L = 0.6087 f(OP)_L = 0.3000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 25 PREDICTION RECEPTOR INTERFACE RESIDUES: 18 of which native: 0 and non-native: 18 f(IR)_R = 0.0000 f(OP)_R = 1.0000 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2270 atoms CALPHA contains 281 atoms BACKBONE contains 1124 atoms LIGAND contains 872 atoms RECEPTOR contains 1283 atoms INTERFACE contains 884 atoms INTERFACE LIGAND contains 452 atoms INTERFACE RECEPTOR contains 432 atoms TARGET INTERFACE RECEPTOR residues are MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C ILE 49C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTIGFNVETVSFTVWDVGGLDKIRPLWRYFQNT TARGET INTERFACE LIGAND residues are ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNL -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 850 atoms in TARGET INTERFACE 850 atoms in PREDICTION INTERFACE (projected) 432 atoms in TARGET INTERFACE RECEPTOR 432 atoms in PREDICTION INTERFACE RECEPTOR (projected) 807 atoms in TARGET LIGAND 807 atoms in PREDICTION LIGAND (projected) 1068 atoms in TARGET RECEPTOR 1068 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E R E C E P T O R O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE RECEPTOR: 10 residues out of a possible 52 overlap with TARGET LEU 21A ASP 72A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A TYR 81A PHE 82A GLN 83A LDRPLWRYFQ -------------------------------------------------------------------------------- C A L C U L A T I O N o f L I G A N D M O L E C U L A R R M S D -------------------------------------------------------------------------------- LIGAND RMSD calculated over 105 common out of 117 LIGAND residues M_RMSD(L) = 1.5179 -------------------------------------------------------------------------------- C A L C U L A T I O N o f R E C E P T O R M O L E C U L A R R M S D -------------------------------------------------------------------------------- RECEPTOR RMSD calculated over 135 common out of 164 RECEPTOR residues M_RMSD(R) = 0.4648 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2270 atoms CALPHA contains 281 atoms BACKBONE contains 1124 atoms LIGAND contains 872 atoms RECEPTOR contains 1068 atoms INTERFACE contains 876 atoms INTERFACE LIGAND contains 452 atoms INTERFACE RECEPTOR contains 424 atoms TARGET INTERFACE LIGAND residues are ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNL TARGET INTERFACE RECEPTOR residues are MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 842 atoms in TARGET INTERFACE 842 atoms in PREDICTION INTERFACE (projected) 424 atoms in TARGET INTERFACE RECEPTOR 424 atoms in PREDICTION INTERFACE RECEPTOR (projected) 807 atoms in TARGET LIGAND 807 atoms in PREDICTION LIGAND (projected) 1068 atoms in TARGET RECEPTOR 1068 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- R M S F I T o f R E C E P T O R I N T E R F A C E -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE RECEPTOR onto TARGET through 51 matching residues out of a possible 53 with RMSD of 0.4320 The matching residues are: TARGET MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT PREDICTION MET 18A ARG 19A ILE 20A LEU 21A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LYS 38A LEU 39A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.4648 The matching residues are: TARGET MET 18C ARG 19C ILE 20C LEU 21C MET 22C VAL 23C GLY 24C LEU 25C ASP 26C ALA 27C ALA 28C GLY 29C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LEU 37C LYS 38C LEU 39C GLY 40C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C GLU 57C TYR 58C ILE 61C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C GLN 86C GLY 87C LEU 88C ILE 89C PHE 90C VAL 91C VAL 92C ASP 93C SER 94C ASN 95C ASP 96C ARG 97C GLU 98C ARG 99C VAL 100C ASN 101C GLU 102C ALA 103C ARG 104C GLU 105C GLU 106C LEU 107C MET 108C ARG 109C MET 110C LEU 111C ALA 112C GLU 113C ASP 118C ALA 119C VAL 120C LEU 121C LEU 122C VAL 123C PHE 124C ALA 125C ASN 126C LYS 127C GLN 128C ASP 129C LEU 130C ASN 132C ALA 133C MET 134C ASN 135C ALA 136C ALA 137C GLU 138C ILE 139C THR 140C ASP 141C LYS 142C LEU 143C GLY 144C LEU 145C ASN 152C TRP 153C TYR 154C ILE 155C GLN 156C ALA 157C THR 158C CYS 159C ALA 160C THR 161C SER 162C GLY 163C ASP 164C GLY 165C LEU 166C TYR 167C MRILMVGLDAAGKTTILYKLKLGEIVTTIPTGFNVETVEYISFTVWDVGGLDKIRPLWRYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDAVLLVFANKQDLNAMNAAEITDKLGLNWYIQATCATSGDGLY PREDICTION MET 18A ARG 19A ILE 20A LEU 21A MET 22A VAL 23A GLY 24A LEU 25A ASP 26A ALA 27A ALA 28A GLY 29A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LEU 37A LYS 38A LEU 39A GLY 40A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A GLU 57A TYR 58A ILE 61A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A GLN 86A GLY 87A LEU 88A ILE 89A PHE 90A VAL 91A VAL 92A ASP 93A SER 94A ASN 95A ASP 96A ARG 97A GLU 98A ARG 99A VAL 100A ASN 101A GLU 102A ALA 103A ARG 104A GLU 105A GLU 106A LEU 107A MET 108A ARG 109A MET 110A LEU 111A ALA 112A GLU 113A ASP 118A ALA 119A VAL 120A LEU 121A LEU 122A VAL 123A PHE 124A ALA 125A ASN 126A LYS 127A GLN 128A ASP 129A LEU 130A ASN 132A ALA 133A MET 134A ASN 135A ALA 136A ALA 137A GLU 138A ILE 139A THR 140A ASP 141A LYS 142A LEU 143A GLY 144A LEU 145A ASN 152A TRP 153A TYR 154A ILE 155A GLN 156A ALA 157A THR 158A CYS 159A ALA 160A THR 161A SER 162A GLY 163A ASP 164A GLY 165A LEU 166A TYR 167A MRILMVGLDAAGKTTILYKLKLGEIVTTIPTGFNVETVEYISFTVWDVGGLDKIRPLWRYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDAVLLVFANKQDLNAMNAAEITDKLGLNWYIQATCATSGDGLY -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 105 target and 105 prediction residues TARGET LIGAND AVG COORDINATES: -9.0817 6.8544 -24.6114 PREDICTION LIGAND AVG COORDINATES: 20.4384 -18.5401 3.3672 DISTANCE = 47.9492 A -------------------------------------------------------------------------------- I N T E R F A C E L I G A N D O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE LIGAND: 47 residues out of a possible 54 overlap with TARGET PRO 987B ILE 988B SER 989B VAL 990B ASN 991B ALA 992B LEU 994B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B PHE1008B THR1011B GLN1020B GLU1022B ASP1023B ARG1024B ASP1025B ASP1026B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B ASN1039B LEU1040B GLU1042B GLU1043B ASP1044B THR1045B GLY1046B THR1048B ASN1049B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B LYS1058B TYR1060B ASN1062B SER 17A PISVNALDISYSETKRKNFTQEDRDDLAWIKNLEEDTGTNDLISRRKYNS -------------------------------------------------------------------------------- C A L C U L A T I O N o f L I G A N D R M S D -------------------------------------------------------------------------------- LIGAND RMSD calculated over 105 common out of 117 LIGAND residues L_RMSD = 51.4684 -------------------------------------------------------------------------------- C A L C U L A T I O N o f T H E T A A N G L E -------------------------------------------------------------------------------- THETA(L) = 117.1662 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 842 atoms in TARGET INTERFACE 842 atoms in PREDICTION INTERFACE (projected) 424 atoms in TARGET INTERFACE RECEPTOR 424 atoms in PREDICTION INTERFACE RECEPTOR (projected) 807 atoms in TARGET LIGAND 807 atoms in PREDICTION LIGAND (projected) 1068 atoms in TARGET RECEPTOR 1068 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 53 residues out of a possible 105 overlap with TARGET PRO 987B ILE 988B SER 989B VAL 990B ASN 991B ALA 992B LEU 994B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B PHE1008B THR1011B GLN1020B GLU1022B ASP1023B ARG1024B ASP1025B ASP1026B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B ASN1039B LEU1040B GLU1042B GLU1043B ASP1044B THR1045B GLY1046B THR1048B ASN1049B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B LYS1058B TYR1060B ASN1062B SER 17A MET 18A ARG 19A ILE 20A LEU 21A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LYS 38A LEU 39A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A PISVNALDISYSETKRKNFTQEDRDDLAWIKNLEEDTGTNDLISRRKYNSMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT -------------------------------------------------------------------------------- R M S F I T o f I N T E R F A C E B A C K B O N E -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE onto TARGET through 53 matching residues out of a possible 105 with RMSD of 14.9145 The matching residues are: TARGET ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNLMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT PREDICTION ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B MET 18A ARG 19A ILE 20A LEU 21A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LYS 38A LEU 39A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNLMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT -------------------------------------------------------------------------------- C A L C U L A T I O N o f I N T E R F A C E B A C K B O N E R M S D -------------------------------------------------------------------------------- INTERFACE RMSD calculated over 105 common out of 110 INTERFACE residues I_RMSD = 14.9145 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2270 atoms CALPHA contains 281 atoms BACKBONE contains 1124 atoms LIGAND contains 872 atoms RECEPTOR contains 1068 atoms INTERFACE contains 876 atoms INTERFACE LIGAND contains 452 atoms INTERFACE RECEPTOR contains 424 atoms TARGET INTERFACE RECEPTOR residues are MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT TARGET INTERFACE LIGAND residues are ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNL -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 842 atoms in TARGET INTERFACE 842 atoms in PREDICTION INTERFACE (projected) 424 atoms in TARGET INTERFACE RECEPTOR 424 atoms in PREDICTION INTERFACE RECEPTOR (projected) 807 atoms in TARGET LIGAND 807 atoms in PREDICTION LIGAND (projected) 1068 atoms in TARGET RECEPTOR 1068 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- R M S F I T o f I N T E R F A C E S I D E - C H A I N S -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE SIDE-CHAINS onto TARGET through 105 matching residues out of a possible 105 with RMSD of 16.2128 The matching residues are: TARGET ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B MET 18C ARG 19C ILE 20C LEU 21C LYS 30C THR 31C THR 32C ILE 33C LEU 34C TYR 35C LYS 36C LYS 38C LEU 39C GLU 41C ILE 42C VAL 43C THR 44C THR 45C ILE 46C PRO 47C THR 48C GLY 50C PHE 51C ASN 52C VAL 53C GLU 54C THR 55C VAL 56C SER 62C PHE 63C THR 64C VAL 65C TRP 66C ASP 67C VAL 68C GLY 69C GLY 70C LEU 71C ASP 72C LYS 73C ILE 74C ARG 75C PRO 76C LEU 77C TRP 78C ARG 79C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNLMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT PREDICTION ALA 992B CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B SER 998B TYR 999B SER1000B GLU1001B THR1002B LYS1003B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B GLU1042B GLU1043B THR1045B GLY1046B VAL1047B THR1048B ASN1049B ARG1050B ASP1051B LEU1052B ILE1053B SER1054B ARG1055B ARG1056B ILE1057B LYS1058B GLU1059B TYR1060B ASN1061B LEU1063B MET 18A ARG 19A ILE 20A LEU 21A LYS 30A THR 31A THR 32A ILE 33A LEU 34A TYR 35A LYS 36A LYS 38A LEU 39A GLU 41A ILE 42A VAL 43A THR 44A THR 45A ILE 46A PRO 47A THR 48A GLY 50A PHE 51A ASN 52A VAL 53A GLU 54A THR 55A VAL 56A SER 62A PHE 63A THR 64A VAL 65A TRP 66A ASP 67A VAL 68A GLY 69A GLY 70A LEU 71A ASP 72A LYS 73A ILE 74A ARG 75A PRO 76A LEU 77A TRP 78A ARG 79A TYR 81A PHE 82A GLN 83A ASN 84A THR 85A ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQEETGVTNRDLISRRIKEYNLMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 105 common out of 110 SIDE-CHAIN residues S_RMSD = 16.2128 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- fnat = 0.0000 lrmsd = 51.4684 irmsdbb = 14.9145 classification = incorrect