-------------------------------------------------------------------------------- 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 1537 atoms CALPHA contains 207 atoms BACKBONE contains 828 atoms LIGAND contains 752 atoms RECEPTOR contains 785 atoms INTERFACE contains 807 atoms INTERFACE LIGAND contains 444 atoms INTERFACE RECEPTOR contains 363 atoms TARGET INTERFACE RECEPTOR residues are ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A DGTAYWVAQWWAYNPADNSSVTTRSFEGFLFDGTRWGTGLSDAAGNG TARGET INTERFACE LIGAND residues are HIS 14C THR 16C LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C TYR 33C PHE 34C VAL 35C ARG 36C ARG 37C ALA 38C ALA 39C ALA 40C ALA 41C ALA 42C LEU 43C GLY 44C LYS 45C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C ARG 64C PHE 65C VAL 66C ARG 67C SER 68C SER 69C ALA 70C ALA 71C TYR 72C ALA 73C LEU 74C GLY 75C GLU 76C ILE 77C ASP 94C TRP 95C PHE 96C VAL 97C ARG 98C ARG 99C ALA 100C ALA 101C VAL 103C ALA 104C GLU 107C HTKVMYNLQDDSYFVRRAAAAALGKIGLLEDRFVRSSAAYALGEIDWFVRRAAVAE -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B Renamed to : A B Matching the following chains: LIGAND: Target: C Prediction: B RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 T C: --------HHTDPEKVEMYIKNLQDDSYFVRRAAAAALGKIGDERAVEPLIKALKDEDRFVRSSAAYALGEIGDERAVEPLIKALKDEDWFVRRAAAVALGEIG P B: MGGSHHHHHHTDPEKVEMYIKNLQDDSYFVRRAAAAALGKIGDERAVEPLIKALKDEDRFVRSSAAYALGEIGDERAVEPLIKALKDEDWFVRRAAAVALGEIG RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 111110 T A: -APTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISF--- P A: AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISFNHH Alternative match returns: "ACAB" -------------------------------------------------------------------------------- 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 C: H.T...KV.MY..NLQDDSYFVRRAAAAALGKIG.......L...L..EDRFVRSSAAYALGEI................DWFVRRAA.VA..E.. T C: HHTDPEKVEMYIKNLQDDSYFVRRAAAAALGKIGDERAVEPLIKALKDEDRFVRSSAAYALGEIGDERAVEPLIKALKDEDWFVRRAAAVALGEIG C C: ----PEKVEMYIKNLQDDSyfVRrAAAaALGkIGDERAVEPLIKALKDEDrFVRssAAyALGeIGdERavepliKalkdedw-------------- S C: HHTDPEKVEMYIKNLQDDSYFVRRAAAAALGKIGDERAVEPLIKALKDEDRFVRSSAAYALGEIGDERAVEPLIKALKDEDWFVRRAAAVALGEIG I A: .............D.............GTAYWVAQW.......WAYNPADNSSVT...........T.R.SFEGFLFDGTRWGT..........GLSDAAGNG........ T A: APTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISF C A: --TATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGF-----RWGTVDCTTAA-QVGLS------PEGVAISF S A: ..PTATVTPSSGLSDGTVVKVAGAG..AGTAYWVAQWARVD..VWAYNP....SVTAD...SASTSLTVRRSFEGF.....RWGTVDCTTAACQVGLS......PEGVAIS.... -------------------------------------------------------------------------------- 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 C: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 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 1633 atoms CALPHA contains 219 atoms BACKBONE contains 876 atoms LIGAND contains 815 atoms RECEPTOR contains 818 atoms INTERFACE contains 838 atoms INTERFACE LIGAND contains 408 atoms INTERFACE RECEPTOR contains 430 atoms PREDICTION INTERFACE RECEPTOR residues are SER 14A ASP 15A GLY 16A THR 17A VAL 18A VAL 19A VAL 21A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A ALA 57A ASP 58A ALA 63A SER 64A THR 65A SER 66A LEU 67A THR 68A VAL 69A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A SDGTVVVGTAYWVAQWWAYNPADNSSVTADASTSLTVRSFEGFLFDGTRWGSDAAGN PREDICTION INTERFACE LIGAND residues are SER 4B HIS 5B HIS 6B HIS 7B TYR 19B SER 27B TYR 28B PHE 29B VAL 30B ARG 31B ARG 32B ALA 33B ALA 34B ALA 35B ALA 36B ALA 37B LEU 38B GLY 39B LYS 40B ILE 41B ASP 58B ARG 59B PHE 60B VAL 61B ARG 62B SER 63B SER 64B ALA 65B ALA 66B TYR 67B ALA 68B LEU 69B GLY 70B GLU 71B ILE 72B GLU 88B ASP 89B TRP 90B PHE 91B VAL 92B ARG 93B ARG 94B ALA 95B ALA 96B ALA 97B VAL 98B ALA 99B LEU 100B GLY 101B GLU 102B ILE 103B GLY 104B SHHHYSYFVRRAAAAALGKIDRFVRSSAAYALGEIEDWFVRRAAAVALGEIG -------------------------------------------------------------------------------- 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 HIS 14C THR 16C LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C TYR 33C PHE 34C VAL 35C ARG 36C ARG 37C ALA 38C ALA 39C ALA 40C ALA 41C ALA 42C LEU 43C GLY 44C LYS 45C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C ARG 64C PHE 65C VAL 66C ARG 67C SER 68C SER 69C ALA 70C ALA 71C TYR 72C ALA 73C LEU 74C GLY 75C GLU 76C ILE 77C ASP 94C TRP 95C PHE 96C VAL 97C ARG 98C ARG 99C ALA 100C ALA 101C VAL 103C ALA 104C GLU 107C ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A HTKVMYNLQDDSYFVRRAAAAALGKIGLLEDRFVRSSAAYALGEIDWFVRRAAVAEDGTAYWVAQWWAYNPADNSSVTTRSFEGFLFDGTRWGTGLSDAAGNG PROJECTED INTERFACE residues for PREDICTION HIS 9B THR 11B LYS 15B VAL 16B MET 18B TYR 19B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B TYR 28B PHE 29B VAL 30B ARG 31B ARG 32B ALA 33B ALA 34B ALA 35B ALA 36B ALA 37B LEU 38B GLY 39B LYS 40B ILE 41B GLY 42B LEU 50B LEU 54B GLU 57B ASP 58B ARG 59B PHE 60B VAL 61B ARG 62B SER 63B SER 64B ALA 65B ALA 66B TYR 67B ALA 68B LEU 69B GLY 70B GLU 71B ILE 72B ASP 89B TRP 90B PHE 91B VAL 92B ARG 93B ARG 94B ALA 95B ALA 96B VAL 98B ALA 99B GLU 102B ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A HTKVMYNLQDDSYFVRRAAAAALGKIGLLEDRFVRSSAAYALGEIDWFVRRAAVAEDGTAYWVAQWWAYNPADNSSVTTRSFEGFLFDGTRWGTGLSDAAGNG -------------------------------------------------------------------------------- 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 ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A DGTAYWVAQWWAYNPADNSSVTTRSFEGFLFDGTRWGTGLSDAAGNG PROJECTED RECEPTOR INTERFACE residues for PREDICTION ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A DGTAYWVAQWWAYNPADNSSVTTRSFEGFLFDGTRWGTGLSDAAGNG -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET HIS 14C HIS 15C THR 16C ASP 17C PRO 18C GLU 19C LYS 20C VAL 21C GLU 22C MET 23C TYR 24C ILE 25C LYS 26C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C TYR 33C PHE 34C VAL 35C ARG 36C ARG 37C ALA 38C ALA 39C ALA 40C ALA 41C ALA 42C LEU 43C GLY 44C LYS 45C ILE 46C GLY 47C ASP 48C GLU 49C ARG 50C ALA 51C VAL 52C GLU 53C PRO 54C LEU 55C ILE 56C LYS 57C ALA 58C LEU 59C LYS 60C ASP 61C GLU 62C ASP 63C ARG 64C PHE 65C VAL 66C ARG 67C SER 68C SER 69C ALA 70C ALA 71C TYR 72C ALA 73C LEU 74C GLY 75C GLU 76C ILE 77C GLY 78C ASP 79C GLU 80C ARG 81C ALA 82C VAL 83C GLU 84C PRO 85C LEU 86C ILE 87C LYS 88C ALA 89C LEU 90C LYS 91C ASP 92C GLU 93C ASP 94C TRP 95C PHE 96C VAL 97C ARG 98C ARG 99C ALA 100C ALA 101C ALA 102C VAL 103C ALA 104C LEU 105C GLY 106C GLU 107C ILE 108C GLY 109C HHTDPEKVEMYIKNLQDDSYFVRRAAAAALGKIGDERAVEPLIKALKDEDRFVRSSAAYALGEIGDERAVEPLIKALKDEDWFVRRAAAVALGEIG PROJECTED LIGAND residues for PREDICTION HIS 9B HIS 10B THR 11B ASP 12B PRO 13B GLU 14B LYS 15B VAL 16B GLU 17B MET 18B TYR 19B ILE 20B LYS 21B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B TYR 28B PHE 29B VAL 30B ARG 31B ARG 32B ALA 33B ALA 34B ALA 35B ALA 36B ALA 37B LEU 38B GLY 39B LYS 40B ILE 41B GLY 42B ASP 43B GLU 44B ARG 45B ALA 46B VAL 47B GLU 48B PRO 49B LEU 50B ILE 51B LYS 52B ALA 53B LEU 54B LYS 55B ASP 56B GLU 57B ASP 58B ARG 59B PHE 60B VAL 61B ARG 62B SER 63B SER 64B ALA 65B ALA 66B TYR 67B ALA 68B LEU 69B GLY 70B GLU 71B ILE 72B GLY 73B ASP 74B GLU 75B ARG 76B ALA 77B VAL 78B GLU 79B PRO 80B LEU 81B ILE 82B LYS 83B ALA 84B LEU 85B LYS 86B ASP 87B GLU 88B ASP 89B TRP 90B PHE 91B VAL 92B ARG 93B ARG 94B ALA 95B ALA 96B ALA 97B VAL 98B ALA 99B LEU 100B GLY 101B GLU 102B ILE 103B GLY 104B HHTDPEKVEMYIKNLQDDSYFVRRAAAAALGKIGDERAVEPLIKALKDEDRFVRSSAAYALGEIGDERAVEPLIKALKDEDWFVRRAAAVALGEIG -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ALA 2A PRO 3A THR 4A ALA 5A THR 6A VAL 7A THR 8A PRO 9A SER 10A SER 11A GLY 12A LEU 13A SER 14A ASP 15A GLY 16A THR 17A VAL 18A VAL 19A LYS 20A VAL 21A ALA 22A GLY 23A ALA 24A GLY 25A LEU 26A GLN 27A ALA 28A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A ALA 38A ARG 39A VAL 40A ASP 41A THR 42A GLY 43A VAL 44A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A ALA 57A ASP 58A ALA 59A ASN 60A GLY 61A SER 62A ALA 63A SER 64A THR 65A SER 66A LEU 67A THR 68A VAL 69A ARG 70A ARG 71A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A VAL 86A ASP 87A CYS 88A THR 89A THR 90A ALA 91A ALA 92A CYS 93A GLN 94A VAL 95A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A PRO 105A GLU 106A GLY 107A VAL 108A ALA 109A ILE 110A SER 111A PHE 112A APTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISF PROJECTED RECEPTOR residues for PREDICTION ALA 2A PRO 3A THR 4A ALA 5A THR 6A VAL 7A THR 8A PRO 9A SER 10A SER 11A GLY 12A LEU 13A SER 14A ASP 15A GLY 16A THR 17A VAL 18A VAL 19A LYS 20A VAL 21A ALA 22A GLY 23A ALA 24A GLY 25A LEU 26A GLN 27A ALA 28A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A ALA 38A ARG 39A VAL 40A ASP 41A THR 42A GLY 43A VAL 44A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A ALA 57A ASP 58A ALA 59A ASN 60A GLY 61A SER 62A ALA 63A SER 64A THR 65A SER 66A LEU 67A THR 68A VAL 69A ARG 70A ARG 71A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A LEU 77A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A TRP 83A GLY 84A THR 85A VAL 86A ASP 87A CYS 88A THR 89A THR 90A ALA 91A ALA 92A CYS 93A GLN 94A VAL 95A GLY 96A LEU 97A SER 98A ASP 99A ALA 100A ALA 101A GLY 102A ASN 103A GLY 104A PRO 105A GLU 106A GLY 107A VAL 108A ALA 109A ILE 110A SER 111A PHE 112A APTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISF -------------------------------------------------------------------------------- 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: 38 Number of Clashes: 17 TARGET NATIVE CONTACTS: 50 PREDICTION NO CONTACTS: 38 of which native: 2 and non-native: 36 f(nat) = 0.0400 f(nonnat) = 0.9474 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 56 PREDICTION INTERFACE RESIDUES: 52 of which native: 42 and non-native: 10 p(IR) = 0.7500 p(OP) = 0.1923 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 47 PREDICTION INTERFACE RESIDUES: 57 of which native: 43 and non-native: 14 p(IR) = 0.9149 p(OP) = 0.2456 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 6641.20 RECEPTOR ASA: 6001.90 COMPLEX ASA: 11285.50 IA = 1357.60 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 LYS 20C MET 23C TYR 24C ASN 27C ASP 30C SER 32C TYR 33C PHE 34C VAL 35C ARG 37C ALA 38C ALA 39C ALA 41C ALA 42C LYS 45C PHE 65C SER 68C SER 69C TYR 72C ALA 73C GLU 76C PHE 96C ARG 99C ALA 31A TRP 33A TRP 37A TYR 47A PRO 49A ALA 50A ASN 52A SER 53A SER 54A ARG 70A GLU 74A PHE 76A PHE 78A ASP 79A GLY 80A THR 81A ARG 82A SER 98A ASP 99A ALA 100A KMYNDSYFVRAAAAKFSSYAEFRAWWYPANSSREFFDGTRSDA PREDICTION HIS 5B TYR 28B PHE 29B ARG 32B ALA 36B LYS 40B ARG 59B PHE 60B SER 63B SER 64B TYR 67B GLU 71B ASP 89B TRP 90B PHE 91B ARG 94B VAL 98B GLY 101B GLU 102B GLY 16A ALA 31A TRP 33A TYR 47A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 65A SER 66A THR 68A ARG 70A GLU 74A PHE 76A PHE 78A ASP 79A GLY 80A ARG 82A ASP 99A ALA 100A HYFRAKRFSSYEDWFRVGEGAWYPADNSSVTTSTREFFDGRDA TARGET residue composition PRO 1 GLY 1 ALA 8 VAL 1 LEU 0 ILE 0 MET 1 PHE 5 TYR 4 TRP 2 HIS 0 CYS 0 SER 6 THR 1 ASN 2 GLN 0 ASP 3 GLU 2 LYS 2 ARG 4 UNK 0 non-polar 19 (44.2%) polar 13 (30.2%) charged 11 (25.6%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 1 GLY 3 ALA 4 VAL 2 LEU 0 ILE 0 MET 0 PHE 5 TYR 3 TRP 2 HIS 1 CYS 0 SER 5 THR 3 ASN 1 GLN 0 ASP 4 GLU 3 LYS 1 ARG 5 UNK 0 non-polar 17 (39.5%) polar 12 (27.9%) charged 14 (32.6%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 23 PREDICTION LIGAND INTERFACE RESIDUES: 19 of which native: 12 and non-native: 7 f(IR)_L = 0.5217 f(OP)_L = 0.3684 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 20 PREDICTION RECEPTOR INTERFACE RESIDUES: 24 of which native: 17 and non-native: 7 f(IR)_R = 0.8500 f(OP)_R = 0.2917 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1537 atoms CALPHA contains 207 atoms BACKBONE contains 828 atoms LIGAND contains 412 atoms RECEPTOR contains 695 atoms INTERFACE contains 533 atoms INTERFACE LIGAND contains 242 atoms INTERFACE RECEPTOR contains 291 atoms TARGET INTERFACE RECEPTOR residues are ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A ARG 82A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A DGTAYWVAQWWAYNPADNSSVTTRSFEGFRWGTGLS TARGET INTERFACE LIGAND residues are LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C VAL 35C ARG 36C ALA 38C ALA 39C ALA 40C ALA 42C LEU 43C GLY 44C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C PHE 65C VAL 66C ARG 67C ALA 70C ALA 71C ALA 73C LEU 74C GLY 75C ILE 77C KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGI -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 533 atoms in TARGET INTERFACE 533 atoms in PREDICTION INTERFACE (projected) 291 atoms in TARGET INTERFACE RECEPTOR 291 atoms in PREDICTION INTERFACE RECEPTOR (projected) 412 atoms in TARGET LIGAND 412 atoms in PREDICTION LIGAND (projected) 606 atoms in TARGET RECEPTOR 606 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: 33 residues out of a possible 36 overlap with TARGET ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A ASP 51A ASN 52A SER 53A SER 54A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A ARG 82A TRP 83A GLY 84A SER 98A DGTAYWVAQWWAYNPADNSSVTTRSFEGFRWGS -------------------------------------------------------------------------------- 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 54 common out of 96 LIGAND residues M_RMSD(L) = 0.4213 -------------------------------------------------------------------------------- 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 84 common out of 111 RECEPTOR residues M_RMSD(R) = 0.5053 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 1537 atoms CALPHA contains 207 atoms BACKBONE contains 828 atoms LIGAND contains 412 atoms RECEPTOR contains 352 atoms INTERFACE contains 366 atoms INTERFACE LIGAND contains 242 atoms INTERFACE RECEPTOR contains 124 atoms TARGET INTERFACE LIGAND residues are LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C VAL 35C ARG 36C ALA 38C ALA 39C ALA 40C ALA 42C LEU 43C GLY 44C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C PHE 65C VAL 66C ARG 67C ALA 70C ALA 71C ALA 73C LEU 74C GLY 75C ILE 77C KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGI TARGET INTERFACE RECEPTOR residues are ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A DGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 494 atoms in TARGET INTERFACE 494 atoms in PREDICTION INTERFACE (projected) 252 atoms in TARGET INTERFACE RECEPTOR 252 atoms in PREDICTION INTERFACE RECEPTOR (projected) 412 atoms in TARGET LIGAND 412 atoms in PREDICTION LIGAND (projected) 606 atoms in TARGET RECEPTOR 606 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 31 matching residues out of a possible 47 with RMSD of 0.4736 The matching residues are: TARGET ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A DGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS PREDICTION ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A DGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.5053 The matching residues are: TARGET THR 4A ALA 5A THR 6A VAL 7A THR 8A PRO 9A SER 10A SER 11A GLY 12A LEU 13A SER 14A ASP 15A GLY 16A THR 17A VAL 18A VAL 19A LYS 20A VAL 21A ALA 22A GLY 23A ALA 24A GLY 25A LEU 26A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A ALA 38A ARG 39A VAL 40A ASP 41A THR 42A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A ALA 57A ASP 58A ALA 59A ALA 63A SER 64A THR 65A SER 66A LEU 67A THR 68A VAL 69A ARG 70A ARG 71A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A VAL 86A ASP 87A CYS 88A THR 89A THR 90A ALA 91A ALA 92A GLN 94A VAL 95A GLY 96A LEU 97A SER 98A GLU 106A GLY 107A VAL 108A ALA 109A ILE 110A SER 111A PHE 112A TATVTPSSGLSDGTVVKVAGAGLGTAYWVAQWARVDTWAYNPAVTADAASTSLTVRRSFEGFWGTVDCTTAAQVGLSEGVAISF PREDICTION THR 4A ALA 5A THR 6A VAL 7A THR 8A PRO 9A SER 10A SER 11A GLY 12A LEU 13A SER 14A ASP 15A GLY 16A THR 17A VAL 18A VAL 19A LYS 20A VAL 21A ALA 22A GLY 23A ALA 24A GLY 25A LEU 26A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A ALA 38A ARG 39A VAL 40A ASP 41A THR 42A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A ALA 57A ASP 58A ALA 59A ALA 63A SER 64A THR 65A SER 66A LEU 67A THR 68A VAL 69A ARG 70A ARG 71A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A VAL 86A ASP 87A CYS 88A THR 89A THR 90A ALA 91A ALA 92A GLN 94A VAL 95A GLY 96A LEU 97A SER 98A GLU 106A GLY 107A VAL 108A ALA 109A ILE 110A SER 111A PHE 112A TATVTPSSGLSDGTVVKVAGAGLGTAYWVAQWARVDTWAYNPAVTADAASTSLTVRRSFEGFWGTVDCTTAAQVGLSEGVAISF -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 54 target and 54 prediction residues TARGET LIGAND AVG COORDINATES: 20.6403 8.1719 3.1758 PREDICTION LIGAND AVG COORDINATES: 14.5458 17.1678 -3.2927 DISTANCE = 12.6456 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: 21 residues out of a possible 33 overlap with TARGET SER 4B HIS 5B HIS 7B HIS 8B HIS 10B ASP 12B PRO 13B GLU 14B LYS 15B VAL 16B TYR 19B ILE 20B ASN 22B LEU 23B ASP 25B ASP 26B TYR 28B PHE 29B ALA 37B ILE 41B ARG 45B GLU 48B LEU 50B LEU 54B ASP 56B GLU 57B ASP 58B ARG 59B SHHHHDPEKVYINLDDYFAIRELLDEDR -------------------------------------------------------------------------------- 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 54 common out of 96 LIGAND residues L_RMSD = 12.8351 -------------------------------------------------------------------------------- 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) = 15.2013 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 494 atoms in TARGET INTERFACE 494 atoms in PREDICTION INTERFACE (projected) 252 atoms in TARGET INTERFACE RECEPTOR 252 atoms in PREDICTION INTERFACE RECEPTOR (projected) 412 atoms in TARGET LIGAND 412 atoms in PREDICTION LIGAND (projected) 606 atoms in TARGET RECEPTOR 606 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 49 residues out of a possible 64 overlap with TARGET SER 4B HIS 5B HIS 7B HIS 8B HIS 10B ASP 12B PRO 13B GLU 14B LYS 15B VAL 16B TYR 19B ILE 20B ASN 22B LEU 23B ASP 25B ASP 26B TYR 28B PHE 29B ALA 37B ILE 41B ARG 45B GLU 48B LEU 50B LEU 54B ASP 56B GLU 57B ASP 58B ARG 59B SER 14A ALA 28A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A VAL 44A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A SER 54A VAL 55A LEU 67A VAL 69A ARG 71A SER 72A PHE 73A GLU 74A GLY 75A ARG 82A TRP 83A GLY 84A VAL 95A GLY 96A LEU 97A SHHHHDPEKVYINLDDYFAIRELLDEDRSAGTAYWVAQVWAYNPSVLVRSFEGRWGVGL -------------------------------------------------------------------------------- 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 49 matching residues out of a possible 64 with RMSD of 4.4760 The matching residues are: TARGET LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C VAL 35C ARG 36C ALA 38C ALA 39C ALA 40C ALA 42C LEU 43C GLY 44C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C PHE 65C VAL 66C ARG 67C ALA 70C ALA 71C ALA 73C LEU 74C GLY 75C ILE 77C ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGIDGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS PREDICTION LYS 15B VAL 16B MET 18B TYR 19B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B VAL 30B ARG 31B ALA 33B ALA 34B ALA 35B ALA 37B LEU 38B GLY 39B ILE 41B GLY 42B LEU 50B LEU 54B GLU 57B ASP 58B PHE 60B VAL 61B ARG 62B ALA 65B ALA 66B ALA 68B LEU 69B GLY 70B ILE 72B ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGIDGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS -------------------------------------------------------------------------------- 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 64 common out of 103 INTERFACE residues I_RMSD = 4.4760 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1537 atoms CALPHA contains 207 atoms BACKBONE contains 828 atoms LIGAND contains 412 atoms RECEPTOR contains 352 atoms INTERFACE contains 366 atoms INTERFACE LIGAND contains 242 atoms INTERFACE RECEPTOR contains 124 atoms TARGET INTERFACE RECEPTOR residues are ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A DGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS TARGET INTERFACE LIGAND residues are LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C VAL 35C ARG 36C ALA 38C ALA 39C ALA 40C ALA 42C LEU 43C GLY 44C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C PHE 65C VAL 66C ARG 67C ALA 70C ALA 71C ALA 73C LEU 74C GLY 75C ILE 77C KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGI -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 494 atoms in TARGET INTERFACE 494 atoms in PREDICTION INTERFACE (projected) 252 atoms in TARGET INTERFACE RECEPTOR 252 atoms in PREDICTION INTERFACE RECEPTOR (projected) 412 atoms in TARGET LIGAND 412 atoms in PREDICTION LIGAND (projected) 606 atoms in TARGET RECEPTOR 606 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 64 matching residues out of a possible 64 with RMSD of 5.1870 The matching residues are: TARGET LYS 20C VAL 21C MET 23C TYR 24C ASN 27C LEU 28C GLN 29C ASP 30C ASP 31C SER 32C VAL 35C ARG 36C ALA 38C ALA 39C ALA 40C ALA 42C LEU 43C GLY 44C ILE 46C GLY 47C LEU 55C LEU 59C GLU 62C ASP 63C PHE 65C VAL 66C ARG 67C ALA 70C ALA 71C ALA 73C LEU 74C GLY 75C ILE 77C ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGIDGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS PREDICTION LYS 15B VAL 16B MET 18B TYR 19B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B VAL 30B ARG 31B ALA 33B ALA 34B ALA 35B ALA 37B LEU 38B GLY 39B ILE 41B GLY 42B LEU 50B LEU 54B GLU 57B ASP 58B PHE 60B VAL 61B ARG 62B ALA 65B ALA 66B ALA 68B LEU 69B GLY 70B ILE 72B ASP 15A GLY 29A THR 30A ALA 31A TYR 32A TRP 33A VAL 34A ALA 35A GLN 36A TRP 37A TRP 45A ALA 46A TYR 47A ASN 48A PRO 49A ALA 50A VAL 55A THR 56A THR 68A ARG 70A SER 72A PHE 73A GLU 74A GLY 75A PHE 76A TRP 83A GLY 84A THR 85A GLY 96A LEU 97A SER 98A KVMYNLQDDSVRAAAALGIGLLEDFVRAAALGIDGTAYWVAQWWAYNPAVTTRSFEGFWGTGLS -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 64 common out of 103 SIDE-CHAIN residues S_RMSD = 5.1870 -------------------------------------------------------------------------------- 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 = 0.0400 lrmsd = 12.8351 irmsdbb = 4.4760 classification = incorrect