-------------------------------------------------------------------------------- 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: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRNQKWGD 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 2367 atoms CALPHA contains 291 atoms BACKBONE contains 1164 atoms LIGAND contains 1009 atoms RECEPTOR contains 1358 atoms INTERFACE contains 757 atoms INTERFACE LIGAND contains 284 atoms INTERFACE RECEPTOR contains 473 atoms PREDICTION INTERFACE RECEPTOR residues are GLY 1A SER 2A MET 3A ARG 4A ILE 5A LEU 6A LEU 19A TYR 20A LYS 21A LEU 22A LYS 23A LEU 24A GLY 25A GLU 26A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A GLU 42A TYR 43A LYS 44A ASN 45A ILE 46A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ARG 64A HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A GLN 71A GLY 72A LEU 73A GLU 100A LEU 101A ASP 103A ALA 104A VAL 105A LEU 155A ASP 156A TRP 157A LEU 158A SER 159A ASN 160A GLN 161A LEU 162A ARG 163A ASN 164A GLN 165A LYS 166A GSMRILLYKLKLGENVETVEYKNISFTVWRHYFQNTQGLELDAVLDWLSNQLRNQK PREDICTION INTERFACE LIGAND residues are ARG 10B PRO 11B LEU 12B VAL 13B THR 14B ASP 15B TRP 16B SER 57B TYR 58B SER 59B GLU 60B THR 61B LYS 62B ARG 63B ARG 68B THR 70B ASP 73B CYS 74B GLU 75B CYS 76B LEU 77B LEU 111B ILE 112B SER 113B ARG 114B ARG 115B ILE 116B LYS 117B GLU 118B TYR 119B ASN 120B ASN 121B LEU 122B RPLVTDWSYSETKRRTDCECLLISRRIKEYNNL -------------------------------------------------------------------------------- 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 51B CYS 52B LEU 53B ILE 54B ASP 55B ILE 56B SER 57B TYR 58B SER 59B GLU 60B THR 61B LYS 62B ARG 63B LYS 64B ASN 65B VAL 66B PHE 67B ARG 68B LEU 69B THR 70B GLU 75B ASP 82B ARG 83B ASP 84B ASP 85B MET 86B LEU 87B ALA 88B TRP 89B ILE 90B LYS 91B THR 92B ILE 93B GLN 94B ASN 100B GLU 101B GLU 102B THR 104B GLY 105B VAL 106B THR 107B ASN 108B ARG 109B ASP 110B LEU 111B ILE 112B SER 113B ARG 114B ARG 115B ILE 116B LYS 117B GLU 118B TYR 119B ASN 120B ASN 121B LEU 122B MET 3A ARG 4A ILE 5A LEU 6A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LYS 23A LEU 24A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A ILE 34A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A 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 3A ARG 4A ILE 5A LEU 6A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LYS 23A LEU 24A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A ILE 34A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A 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 1B ALA 2B LYS 3B GLU 4B GLY 5B TRP 6B LEU 7B HIS 8B PHE 9B ARG 10B PRO 11B LEU 12B ASP 15B TRP 16B LYS 17B GLN 18B MET 19B TYR 20B VAL 21B VAL 22B LEU 23B LYS 24B GLY 25B HIS 26B SER 27B LEU 28B TYR 29B LEU 30B TYR 31B LYS 32B ASP 33B LYS 34B ARG 35B GLU 36B GLN 37B THR 38B THR 39B PRO 40B ILE 47B SER 48B VAL 49B ASN 50B ALA 51B CYS 52B LEU 53B ILE 54B ASP 55B ILE 56B SER 57B TYR 58B SER 59B GLU 60B THR 61B LYS 62B ARG 63B LYS 64B ASN 65B VAL 66B PHE 67B ARG 68B LEU 69B THR 70B THR 71B SER 72B ASP 73B CYS 74B GLU 75B CYS 76B LEU 77B PHE 78B GLN 79B ALA 80B GLU 81B ASP 82B ARG 83B ASP 84B ASP 85B MET 86B LEU 87B ALA 88B TRP 89B ILE 90B LYS 91B THR 92B ILE 93B GLN 94B GLU 95B SER 96B SER 97B ASN 98B LEU 99B ASN 100B GLU 101B GLU 102B ASP 103B THR 104B GLY 105B VAL 106B THR 107B ASN 108B ARG 109B ASP 110B LEU 111B ILE 112B SER 113B ARG 114B ARG 115B ILE 116B LYS 117B GLU 118B TYR 119B ASN 120B ASN 121B LEU 122B 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 1A SER 2A MET 3A ARG 4A ILE 5A LEU 6A MET 7A VAL 8A GLY 9A LEU 10A ASP 11A ALA 12A ALA 13A GLY 14A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LEU 22A LYS 23A LEU 24A GLY 25A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A ILE 34A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A GLU 42A TYR 43A LYS 44A ASN 45A ILE 46A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A GLN 71A GLY 72A LEU 73A ILE 74A PHE 75A VAL 76A VAL 77A ASP 78A SER 79A ASN 80A ASP 81A ARG 82A GLU 83A ARG 84A VAL 85A ASN 86A GLU 87A ALA 88A ARG 89A GLU 90A GLU 91A LEU 92A MET 93A ARG 94A MET 95A LEU 96A ALA 97A GLU 98A ASP 99A GLU 100A LEU 101A ARG 102A ASP 103A ALA 104A VAL 105A LEU 106A LEU 107A VAL 108A PHE 109A ALA 110A ASN 111A LYS 112A GLN 113A ASP 114A LEU 115A PRO 116A ASN 117A ALA 118A MET 119A ASN 120A ALA 121A ALA 122A GLU 123A ILE 124A THR 125A ASP 126A LYS 127A LEU 128A GLY 129A LEU 130A HIS 131A SER 132A LEU 133A ARG 134A HIS 135A ARG 136A ASN 137A TRP 138A TYR 139A ILE 140A GLN 141A ALA 142A THR 143A CYS 144A ALA 145A THR 146A SER 147A GLY 148A ASP 149A GLY 150A LEU 151A TYR 152A GLU 153A GLY 154A LEU 155A ASP 156A TRP 157A LEU 158A SER 159A ASN 160A GLN 161A LEU 162A ARG 163A ASN 164A 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: 57 Number of Clashes: 22 TARGET NATIVE CONTACTS: 52 PREDICTION NO CONTACTS: 57 of which native: 5 and non-native: 52 f(nat) = 0.0962 f(nonnat) = 0.9123 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 56 PREDICTION INTERFACE RESIDUES: 33 of which native: 22 and non-native: 11 p(IR) = 0.3929 p(OP) = 0.3333 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 53 PREDICTION INTERFACE RESIDUES: 56 of which native: 27 and non-native: 29 p(IR) = 0.5094 p(OP) = 0.5179 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8659.40 RECEPTOR ASA: 8388.60 COMPLEX ASA: 15448.70 IA = 1599.30 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 ARG 10B PRO 11B LEU 12B VAL 13B THR 14B ASP 15B SER 59B GLU 60B THR 61B LYS 62B GLU 75B ARG 114B ARG 115B GLU 118B TYR 119B ASN 120B ASN 121B LEU 122B GLY 1A SER 2A MET 3A ARG 4A LYS 23A VAL 38A GLU 39A THR 40A GLU 42A ASN 45A ILE 46A SER 47A THR 49A TRP 51A GLN 68A ASN 69A GLN 71A ARG 163A ASN 164A GLN 165A LYS 166A RPLVTDSETKERREYNNLGSMRKVETENISTWQNQRNQK 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 1 GLY 1 ALA 0 VAL 2 LEU 2 ILE 1 MET 1 PHE 0 TYR 1 TRP 1 HIS 0 CYS 0 SER 3 THR 4 ASN 5 GLN 3 ASP 1 GLU 5 LYS 3 ARG 5 UNK 0 non-polar 9 (23.1%) polar 16 (41.0%) charged 14 (35.9%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 23 PREDICTION LIGAND INTERFACE RESIDUES: 18 of which native: 4 and non-native: 14 f(IR)_L = 0.1739 f(OP)_L = 0.7778 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 25 PREDICTION RECEPTOR INTERFACE RESIDUES: 21 of which native: 7 and non-native: 14 f(IR)_R = 0.2800 f(OP)_R = 0.6667 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 884 atoms in TARGET INTERFACE 884 atoms in PREDICTION INTERFACE (projected) 432 atoms in TARGET INTERFACE RECEPTOR 432 atoms in PREDICTION INTERFACE RECEPTOR (projected) 872 atoms in TARGET LIGAND 872 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: 26 residues out of a possible 52 overlap with TARGET MET 3A ARG 4A ILE 5A LEU 6A LEU 19A TYR 20A LYS 21A LYS 23A LEU 24A GLU 26A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ARG 64A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A MRILLYKKLENVETVSFTVWRYFQNT -------------------------------------------------------------------------------- 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) = 1.5401 -------------------------------------------------------------------------------- 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) = 0.4765 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 876 atoms in TARGET INTERFACE 876 atoms in PREDICTION INTERFACE (projected) 424 atoms in TARGET INTERFACE RECEPTOR 424 atoms in PREDICTION INTERFACE RECEPTOR (projected) 872 atoms in TARGET LIGAND 872 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 0.4609 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 3A ARG 4A ILE 5A LEU 6A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LYS 23A LEU 24A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRYFQNT Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.4765 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 3A ARG 4A ILE 5A LEU 6A MET 7A VAL 8A GLY 9A LEU 10A ASP 11A ALA 12A ALA 13A GLY 14A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LEU 22A LYS 23A LEU 24A GLY 25A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A GLU 42A TYR 43A ILE 46A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A GLN 71A GLY 72A LEU 73A ILE 74A PHE 75A VAL 76A VAL 77A ASP 78A SER 79A ASN 80A ASP 81A ARG 82A GLU 83A ARG 84A VAL 85A ASN 86A GLU 87A ALA 88A ARG 89A GLU 90A GLU 91A LEU 92A MET 93A ARG 94A MET 95A LEU 96A ALA 97A GLU 98A ASP 103A ALA 104A VAL 105A LEU 106A LEU 107A VAL 108A PHE 109A ALA 110A ASN 111A LYS 112A GLN 113A ASP 114A LEU 115A ASN 117A ALA 118A MET 119A ASN 120A ALA 121A ALA 122A GLU 123A ILE 124A THR 125A ASP 126A LYS 127A LEU 128A GLY 129A LEU 130A ASN 137A TRP 138A TYR 139A ILE 140A GLN 141A ALA 142A THR 143A CYS 144A ALA 145A THR 146A SER 147A GLY 148A ASP 149A GLY 150A LEU 151A TYR 152A 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: -4.7723 34.1086 -3.3261 DISTANCE = 34.8486 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: 29 residues out of a possible 54 overlap with TARGET ALA 1B ALA 2B LYS 3B GLU 4B GLY 5B TRP 6B LEU 7B HIS 8B PHE 9B ARG 10B LEU 12B VAL 13B ASP 15B TRP 16B MET 19B GLY 25B HIS 26B SER 27B LEU 28B TYR 29B LEU 30B LYS 32B ASP 33B LYS 34B THR 39B PRO 40B GLU 42B GLU 43B GLU 44B GLN 45B PRO 46B ILE 47B VAL 49B ASN 50B ALA 51B LEU 53B ILE 54B ASP 55B ILE 56B SER 57B AAKEGWLHFRLVDWMGHSLYLKDKTPEEEQPIVNALIDIS -------------------------------------------------------------------------------- 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 = 39.3805 -------------------------------------------------------------------------------- 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) = 124.2802 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 876 atoms in TARGET INTERFACE 876 atoms in PREDICTION INTERFACE (projected) 424 atoms in TARGET INTERFACE RECEPTOR 424 atoms in PREDICTION INTERFACE RECEPTOR (projected) 872 atoms in TARGET LIGAND 872 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: 47 residues out of a possible 105 overlap with TARGET ALA 1B ALA 2B LYS 3B GLU 4B GLY 5B TRP 6B LEU 7B HIS 8B PHE 9B ARG 10B LEU 12B VAL 13B ASP 15B TRP 16B MET 19B GLY 25B HIS 26B SER 27B LEU 28B TYR 29B LEU 30B LYS 32B ASP 33B LYS 34B THR 39B PRO 40B GLU 42B GLU 43B GLU 44B GLN 45B PRO 46B ILE 47B VAL 49B ASN 50B ALA 51B LEU 53B ILE 54B ASP 55B ILE 56B SER 57B SER 2A MET 3A ARG 4A ASP 11A GLY 14A LYS 15A THR 16A LEU 19A TYR 20A LYS 21A LEU 22A LYS 23A LEU 24A GLU 26A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A ILE 34A GLU 39A THR 40A VAL 41A GLU 42A TYR 43A LYS 44A ASN 45A ILE 46A SER 47A PHE 48A THR 49A TRP 51A VAL 53A LEU 56A LYS 58A ILE 59A ARG 60A AAKEGWLHFRLVDWMGHSLYLKDKTPEEEQPIVNALIDISSMRDGKTLYKLKLEVTTIPTIETVEYKNISFTWVLKIR -------------------------------------------------------------------------------- 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 47 matching residues out of a possible 105 with RMSD of 9.7883 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 51B CYS 52B LEU 53B ILE 54B ASP 55B ILE 56B SER 57B TYR 58B SER 59B GLU 60B THR 61B LYS 62B ARG 63B LYS 64B ASN 65B VAL 66B PHE 67B ARG 68B LEU 69B THR 70B GLU 75B ASP 82B ARG 83B ASP 84B ASP 85B MET 86B LEU 87B ALA 88B TRP 89B ILE 90B LYS 91B THR 92B ILE 93B GLN 94B GLU 101B GLU 102B THR 104B GLY 105B VAL 106B THR 107B ASN 108B ARG 109B ASP 110B LEU 111B ILE 112B SER 113B ARG 114B ARG 115B ILE 116B LYS 117B GLU 118B TYR 119B ASN 120B LEU 122B MET 3A ARG 4A ILE 5A LEU 6A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LYS 23A LEU 24A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A 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 = 9.7883 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 876 atoms in TARGET INTERFACE 876 atoms in PREDICTION INTERFACE (projected) 424 atoms in TARGET INTERFACE RECEPTOR 424 atoms in PREDICTION INTERFACE RECEPTOR (projected) 872 atoms in TARGET LIGAND 872 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 10.3614 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 51B CYS 52B LEU 53B ILE 54B ASP 55B ILE 56B SER 57B TYR 58B SER 59B GLU 60B THR 61B LYS 62B ARG 63B LYS 64B ASN 65B VAL 66B PHE 67B ARG 68B LEU 69B THR 70B GLU 75B ASP 82B ARG 83B ASP 84B ASP 85B MET 86B LEU 87B ALA 88B TRP 89B ILE 90B LYS 91B THR 92B ILE 93B GLN 94B GLU 101B GLU 102B THR 104B GLY 105B VAL 106B THR 107B ASN 108B ARG 109B ASP 110B LEU 111B ILE 112B SER 113B ARG 114B ARG 115B ILE 116B LYS 117B GLU 118B TYR 119B ASN 120B LEU 122B MET 3A ARG 4A ILE 5A LEU 6A LYS 15A THR 16A THR 17A ILE 18A LEU 19A TYR 20A LYS 21A LYS 23A LEU 24A GLU 26A ILE 27A VAL 28A THR 29A THR 30A ILE 31A PRO 32A THR 33A GLY 35A PHE 36A ASN 37A VAL 38A GLU 39A THR 40A VAL 41A SER 47A PHE 48A THR 49A VAL 50A TRP 51A ASP 52A VAL 53A GLY 54A GLY 55A LEU 56A ASP 57A LYS 58A ILE 59A ARG 60A PRO 61A LEU 62A TRP 63A ARG 64A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A 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 = 10.3614 -------------------------------------------------------------------------------- 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 = 0.0962 lrmsd = 39.3805 irmsdbb = 9.7883 classification = incorrect