-------------------------------------------------------------------------------- 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: SD-AAKEGWLHFRPLVTDKGKRVGGSIRPWKQMYVVLRGHSLYLYKDKREQTTPSEEEQPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNL--M 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: -------------PWKQMYVVLRGHSLYLYKDKREQaaPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQE----------------------------- S B: ...KEGWLHFRP...KQMYVVLR.HSLYLY.........IS...CLIDI......RKNVFRLT....ECLFQ..DRDDMLAWIKTIQE............................. I C: ..MRIL........KTTILYK.KL.EIVTTIPTIGFNVETV.....SFTVWDVGGLDKIRPLWRHYFQNT.............................................................................................. T C: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRN C C: GSMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELRDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLSNQLRN 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: 84.20 % 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 2443 atoms CALPHA contains 302 atoms BACKBONE contains 1208 atoms LIGAND contains 1112 atoms RECEPTOR contains 1331 atoms INTERFACE contains 957 atoms INTERFACE LIGAND contains 396 atoms INTERFACE RECEPTOR contains 561 atoms PREDICTION INTERFACE RECEPTOR residues are GLY 1A SER 2A MET 3A ARG 4A ILE 5A LEU 6A ASP 11A LYS 15A THR 16A THR 17A 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 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 GLU 83A ARG 84A GLU 87A GLU 90A GLU 91A MET 93A ARG 94A MET 95A ALA 97A GLU 98A ASP 99A GLU 100A LEU 101A GSMRILDKTTLYKKLEIVTTIPTIGFNVETFTVWDVGGLDKIRPLWRHYFQNTQEREEEMRMAEDEL PREDICTION INTERFACE LIGAND residues are SER 1B ASP 2B ALA 3B ALA 4B LYS 5B GLU 6B GLY 7B TRP 8B LEU 9B TYR 33B VAL 34B VAL 35B LEU 36B ARG 37B TYR 44B LYS 45B ASP 46B LYS 47B ARG 48B GLU 49B GLN 50B GLU 94B ASP 98B ALA 101B TRP 102B THR 105B GLU 108B GLU 115B THR 117B THR 120B ASN 121B ARG 122B ASP 123B LEU 124B ILE 125B SER 126B ARG 127B ARG 128B ILE 129B LYS 130B GLU 131B TYR 132B ASN 133B ASN 134B LEU 135B MET 136B SDAAKEGWLYVVLRYKDKREQEDAWTEETTNRDLISRRIKEYNNLM -------------------------------------------------------------------------------- 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 64B CYS 65B LEU 66B ILE 67B ASP 68B ILE 69B SER 70B TYR 71B SER 72B GLU 73B THR 74B LYS 75B ARG 76B LYS 77B ASN 78B VAL 79B PHE 80B ARG 81B LEU 82B THR 83B GLU 88B ASP 95B ARG 96B ASP 97B ASP 98B MET 99B LEU 100B ALA 101B TRP 102B ILE 103B LYS 104B THR 105B ILE 106B GLN 107B ASN 113B GLU 114B GLU 115B THR 117B GLY 118B VAL 119B THR 120B ASN 121B ARG 122B ASP 123B LEU 124B ILE 125B SER 126B ARG 127B ARG 128B ILE 129B LYS 130B GLU 131B TYR 132B ASN 133B ASN 134B LEU 135B 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 3B ALA 4B LYS 5B GLU 6B GLY 7B TRP 8B LEU 9B HIS 10B PHE 11B ARG 12B PRO 13B LEU 14B PRO 28B TRP 29B LYS 30B GLN 31B MET 32B TYR 33B VAL 34B VAL 35B LEU 36B ARG 37B GLY 38B HIS 39B SER 40B LEU 41B TYR 42B LEU 43B TYR 44B LYS 45B ASP 46B LYS 47B ARG 48B GLU 49B GLN 50B THR 51B THR 52B PRO 53B ILE 60B SER 61B VAL 62B ASN 63B ALA 64B CYS 65B LEU 66B ILE 67B ASP 68B ILE 69B SER 70B TYR 71B SER 72B GLU 73B THR 74B LYS 75B ARG 76B LYS 77B ASN 78B VAL 79B PHE 80B ARG 81B LEU 82B THR 83B THR 84B SER 85B ASP 86B CYS 87B GLU 88B CYS 89B LEU 90B PHE 91B GLN 92B ALA 93B GLU 94B ASP 95B ARG 96B ASP 97B ASP 98B MET 99B LEU 100B ALA 101B TRP 102B ILE 103B LYS 104B THR 105B ILE 106B GLN 107B GLU 108B SER 109B SER 110B ASN 111B LEU 112B ASN 113B GLU 114B GLU 115B ASP 116B THR 117B GLY 118B VAL 119B THR 120B ASN 121B ARG 122B ASP 123B LEU 124B ILE 125B SER 126B ARG 127B ARG 128B ILE 129B LYS 130B GLU 131B TYR 132B ASN 133B ASN 134B LEU 135B AAKEGWLHFRPLPWKQMYVVLRGHSLYLYKDKREQTTPISVNACLIDISYSETKRKNVFRLTTSDCECLFQAEDRDDMLAWIKTIQESSNLNEEDTGVTNRDLISRRIKEYNNL -------------------------------------------------------------------------------- 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: 43 Number of Clashes: 3 TARGET NATIVE CONTACTS: 52 PREDICTION NO CONTACTS: 43 of which native: 3 and non-native: 40 f(nat) = 0.0577 f(nonnat) = 0.9302 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 56 PREDICTION INTERFACE RESIDUES: 46 of which native: 22 and non-native: 24 p(IR) = 0.3929 p(OP) = 0.5217 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 53 PREDICTION INTERFACE RESIDUES: 67 of which native: 50 and non-native: 17 p(IR) = 0.9434 p(OP) = 0.2537 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 10372.80 RECEPTOR ASA: 8579.70 COMPLEX ASA: 17327.50 IA = 1625.00 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 ASP 2B ALA 3B ALA 4B LYS 5B GLU 6B GLY 7B TYR 33B LYS 47B ARG 48B GLU 49B ARG 122B LEU 124B ILE 125B ARG 128B ILE 129B GLU 131B ASN 133B ASN 134B LEU 135B MET 136B SER 2A ARG 4A THR 16A TYR 20A LEU 24A 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 49A TRP 51A ASP 57A LYS 58A ILE 59A PRO 61A LEU 62A ARG 64A HIS 65A TYR 66A GLN 68A ASN 69A GLU 98A DAAKEGYKRERLIRIENNLMSRTYLVTTIPTIGFNVETWDKIPLRHYQNE 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 2 GLY 2 ALA 2 VAL 2 LEU 4 ILE 5 MET 1 PHE 1 TYR 3 TRP 1 HIS 1 CYS 0 SER 1 THR 5 ASN 4 GLN 1 ASP 2 GLU 5 LYS 3 ARG 5 UNK 0 non-polar 20 (40.0%) polar 14 (28.0%) charged 16 (32.0%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 23 PREDICTION LIGAND INTERFACE RESIDUES: 20 of which native: 5 and non-native: 15 f(IR)_L = 0.2174 f(OP)_L = 0.7500 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 25 PREDICTION RECEPTOR INTERFACE RESIDUES: 30 of which native: 23 and non-native: 7 f(IR)_R = 0.9200 f(OP)_R = 0.2333 -------------------------------------------------------------------------------- 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 611 atoms RECEPTOR contains 1313 atoms INTERFACE contains 726 atoms INTERFACE LIGAND contains 284 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 ACLIDISYSETKRKNVFRLTEDRDDMLAWIKTIQ -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 726 atoms in TARGET INTERFACE 726 atoms in PREDICTION INTERFACE (projected) 442 atoms in TARGET INTERFACE RECEPTOR 442 atoms in PREDICTION INTERFACE RECEPTOR (projected) 414 atoms in TARGET LIGAND 414 atoms in PREDICTION LIGAND (projected) 1078 atoms in TARGET RECEPTOR 1078 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: 50 residues out of a possible 53 overlap with TARGET MET 3A ARG 4A ILE 5A LEU 6A LYS 15A THR 16A THR 17A 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 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 MRILKTTLYKKLEIVTTIPTIGFNVETFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- 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 48 common out of 117 LIGAND residues M_RMSD(L) = 0.6076 -------------------------------------------------------------------------------- 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 136 common out of 164 RECEPTOR residues M_RMSD(R) = 0.4059 -------------------------------------------------------------------------------- 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 414 atoms RECEPTOR contains 1078 atoms INTERFACE contains 664 atoms INTERFACE LIGAND contains 230 atoms INTERFACE RECEPTOR contains 434 atoms TARGET INTERFACE LIGAND residues are CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B CLIDIRKNVFRLTEDRDDMLAWIKTIQ 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 HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 664 atoms in TARGET INTERFACE 664 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 414 atoms in TARGET LIGAND 414 atoms in PREDICTION LIGAND (projected) 1078 atoms in TARGET RECEPTOR 1078 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 52 matching residues out of a possible 53 with RMSD of 0.4050 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 HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT 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 HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.4059 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 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 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 MRILMVGLDAAGKTTILYKLKLGEIVTTIPTGFNVETVEYISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDAVLLVFANKQDLNAMNAAEITDKLGLNWYIQATCATSGDGLY 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 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 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 MRILMVGLDAAGKTTILYKLKLGEIVTTIPTGFNVETVEYISFTVWDVGGLDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDAVLLVFANKQDLNAMNAAEITDKLGLNWYIQATCATSGDGLY -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 48 target and 48 prediction residues TARGET LIGAND AVG COORDINATES: -12.7627 5.7333 -24.8732 PREDICTION LIGAND AVG COORDINATES: 10.1310 -14.6449 -24.6705 DISTANCE = 30.6502 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: 11 residues out of a possible 27 overlap with TARGET LEU 43B TYR 44B LYS 45B ASP 46B PRO 53B GLU 55B GLU 56B GLU 57B PRO 59B ILE 60B SER 61B LEU 66B GLU 73B THR 74B ARG 76B LYS 77B ASN 78B VAL 79B PHE 80B ARG 81B LEU 82B THR 83B THR 84B SER 85B LYKDPEEEPISLETRKNVFRLTTS -------------------------------------------------------------------------------- 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 48 common out of 117 LIGAND residues L_RMSD = 34.2150 -------------------------------------------------------------------------------- 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) = 138.2813 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 664 atoms in TARGET INTERFACE 664 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 414 atoms in TARGET LIGAND 414 atoms in PREDICTION LIGAND (projected) 1078 atoms in TARGET RECEPTOR 1078 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 79 overlap with TARGET LEU 43B TYR 44B LYS 45B ASP 46B PRO 53B GLU 55B GLU 56B GLU 57B PRO 59B ILE 60B SER 61B LEU 66B GLU 73B THR 74B ARG 76B LYS 77B ASN 78B VAL 79B PHE 80B ARG 81B LEU 82B THR 83B THR 84B SER 85B 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 HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A LYKDPEEEPISLETRKNVFRLTTSMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- 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 79 with RMSD of 12.0286 The matching residues are: TARGET CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B 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 HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C CLIDIRKNVFRLTEDRDDMLAWIKTIQMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT PREDICTION CYS 65B LEU 66B ILE 67B ASP 68B ILE 69B ARG 76B LYS 77B ASN 78B VAL 79B PHE 80B ARG 81B LEU 82B THR 83B GLU 88B ASP 95B ARG 96B ASP 97B ASP 98B MET 99B LEU 100B ALA 101B TRP 102B ILE 103B LYS 104B THR 105B ILE 106B GLN 107B 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 HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A CLIDIRKNVFRLTEDRDDMLAWIKTIQMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- 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 79 common out of 110 INTERFACE residues I_RMSD = 12.0286 -------------------------------------------------------------------------------- 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 414 atoms RECEPTOR contains 1078 atoms INTERFACE contains 664 atoms INTERFACE LIGAND contains 230 atoms INTERFACE RECEPTOR contains 434 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 HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C MRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT TARGET INTERFACE LIGAND residues are CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B CLIDIRKNVFRLTEDRDDMLAWIKTIQ -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 664 atoms in TARGET INTERFACE 664 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 414 atoms in TARGET LIGAND 414 atoms in PREDICTION LIGAND (projected) 1078 atoms in TARGET RECEPTOR 1078 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 79 matching residues out of a possible 79 with RMSD of 13.3443 The matching residues are: TARGET CYS 993B LEU 994B ILE 995B ASP 996B ILE 997B ARG1004B LYS1005B ASN1006B VAL1007B PHE1008B ARG1009B LEU1010B THR1011B GLU1016B ASP1023B ARG1024B ASP1025B ASP1026B MET1027B LEU1028B ALA1029B TRP1030B ILE1031B LYS1032B THR1033B ILE1034B GLN1035B 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 HIS 80C TYR 81C PHE 82C GLN 83C ASN 84C THR 85C CLIDIRKNVFRLTEDRDDMLAWIKTIQMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT PREDICTION CYS 65B LEU 66B ILE 67B ASP 68B ILE 69B ARG 76B LYS 77B ASN 78B VAL 79B PHE 80B ARG 81B LEU 82B THR 83B GLU 88B ASP 95B ARG 96B ASP 97B ASP 98B MET 99B LEU 100B ALA 101B TRP 102B ILE 103B LYS 104B THR 105B ILE 106B GLN 107B 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 HIS 65A TYR 66A PHE 67A GLN 68A ASN 69A THR 70A CLIDIRKNVFRLTEDRDDMLAWIKTIQMRILKTTILYKKLEIVTTIPTGFNVETVSFTVWDVGGLDKIRPLWRHYFQNT -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 79 common out of 110 SIDE-CHAIN residues S_RMSD = 13.3443 -------------------------------------------------------------------------------- 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 = 0.0577 lrmsd = 34.2150 irmsdbb = 12.0286 classification = incorrect