-------------------------------------------------------------------------------- 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 2173 atoms CALPHA contains 272 atoms BACKBONE contains 1088 atoms LIGAND contains 860 atoms RECEPTOR contains 1313 atoms INTERFACE contains 842 atoms INTERFACE LIGAND contains 423 atoms INTERFACE RECEPTOR contains 419 atoms TARGET INTERFACE RECEPTOR residues are MET 12A GLU 13A MET 14A ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A ASP 109A GLU 111A MEMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE TARGET INTERFACE LIGAND residues are THR 404C GLN 405C LEU 406C LEU 407C GLU 408C THR 409C LYS 410C ASN 411C ALA 412C LEU 413C ASN 414C ILE 415C VAL 416C LYS 417C ASN 418C ASP 419C LEU 420C ILE 421C ALA 422C LYS 423C VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C LEU 434C THR 409D LYS 410D ASN 411D LEU 413D ASN 414D ILE 415D VAL 416D LYS 417D ASN 418D ASP 419D LEU 420D ILE 421D ALA 422D LYS 423D VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D LYS 431D ASP 432D VAL 433D LEU 434D GLN 435D GLY 436D GLU 437D TQLLETKNALNIVKNDLIAKVDELELTKNLNIVKNDLIAKVDELTCEKDVLQGE -------------------------------------------------------------------------------- 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 C Renamed to : A B C Matching the following chains: LIGAND: Target: C D Prediction: B C RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 T C: -------MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL--- P B: RMKQLED-------------------------------KVEELLSKNYHLENEVARLKK---LVG 0 10 20 30 40 50 T D: -------MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL--- P C: RMKQLED-------------------------------KVEELLSKNYHLENEVARLKK---LVG RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 T A: -MEMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGLDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNY- P A: K-EMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGQDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNYK Alternative match returns: "ACDACB" -------------------------------------------------------------------------------- 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: ............TQLLETKNALNIVKNDLIAKVDEL..E...L............ T C: MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL C C: ----------ENTQLLETKNALNIVKNDLIAKVDELTCE---------------- S C: ................................VDELTCEKDVLQGELEAVKQAK. I D: .................TKN.LNIVKNDLIAKVDELTCEKDVLQGE......... T D: MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL C D: ----------ENTQLLETKNALNIVKNDLIAKVDELTCE---------------- S D: ................................VDELTCEKDVLQGELEAVKQAK. I A: MEMRIL.........T..LY.LKL........TVGFNVETVTY.NVKFNVWDVG...KIRPLWRHYYTGTQ..........................D.E.............................................................. T A: MEMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGLDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNY C A: ---RILMLGLDAAGKTTILYKLKLGqSVTTIPTVGFNVeTVTYKNVKFNVWDVGGlDKIRPLWR-YYTGTqGLIFVVDCADrDRIDEARqEL-RIINDReMRDAIILIFANKqDLPDAMKP-EIqeKLGLTRIRDRNWYVq--------------------- S A: EMRILMLGLDAAGKTTILYKLKLG..........FNVETVTYK.VKFNVWDVGGQDKIRPLW.....GTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANK.........................WYVQPSCATSGDGLYEGLTWLTS... -------------------------------------------------------------------------------- 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: 33.30 % Minimum sequence identity for PREDICTION LIGAND chain 66 with TARGET chain 67 (70.00 %) not met! Sequence IDENTITY found: 33.30 % Prediction evaluated, but disqualified LIGAND PREDICTION CHAIN C with TARGET CHAIN D: 33.30 % Minimum sequence identity for PREDICTION LIGAND chain 67 with TARGET chain 68 (70.00 %) not met! Sequence IDENTITY found: 33.30 % Prediction evaluated, but disqualified RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 99.40 % -------------------------------------------------------------------------------- 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 1842 atoms CALPHA contains 225 atoms BACKBONE contains 900 atoms LIGAND contains 518 atoms RECEPTOR contains 1324 atoms INTERFACE contains 924 atoms INTERFACE LIGAND contains 417 atoms INTERFACE RECEPTOR contains 507 atoms PREDICTION INTERFACE RECEPTOR residues are LYS 12A MET 14A TYR 54A LYS 55A CYS 90A ASP 114A ILE 116A ILE 117A LEU 118A ILE 119A PHE 120A ALA 121A ASN 122A LYS 123A GLN 124A ASP 125A LEU 126A PRO 127A ASP 128A ALA 129A MET 130A LYS 131A PRO 132A HIS 133A GLU 134A ILE 135A GLN 136A GLU 137A GLY 140A LEU 141A THR 142A ARG 143A ILE 144A ARG 145A ASP 146A ARG 147A ASN 148A TRP 149A TYR 150A VAL 151A GLN 152A PRO 153A SER 154A CYS 155A ALA 156A SER 158A GLY 159A ASP 160A GLY 161A LEU 162A TYR 163A GLU 164A GLY 165A LEU 166A THR 167A TRP 168A LEU 169A THR 170A SER 171A ASN 172A TYR 173A LYS 174A KMYKCDIILIFANKQDLPDAMKPHEIQEGLTRIRDRNWYVQPSCASGDGLYEGLTWLTSNYK PREDICTION INTERFACE LIGAND residues are ARG 1B LYS 3B GLN 4B LEU 5B GLU 6B ASP 7B LYS 8B VAL 9B GLU 10B GLU 11B LEU 12B LEU 13B SER 14B LYS 15B ASN 16B HIS 18B LEU 19B GLU 22B VAL 23B LEU 26B MET 33C LYS 34C GLN 35C LEU 36C GLU 37C ASP 38C LYS 39C VAL 40C GLU 41C GLU 42C LEU 43C LEU 44C SER 45C LYS 46C ASN 47C TYR 48C HIS 49C LEU 50C GLU 51C ASN 52C GLU 53C VAL 54C ALA 55C ARG 56C LEU 57C LYS 58C LYS 59C LEU 60C VAL 61C GLY 62C RKQLEDKVEELLSKNHLEVLMKQLEDKVEELLSKNYHLENEVARLKKLVG -------------------------------------------------------------------------------- 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 LYS 423C VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C LEU 434C LYS 423D VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D LYS 431D ASP 432D VAL 433D LEU 434D GLN 435D GLY 436D GLU 437D GLU 13A MET 14A ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A ASP 109A GLU 111A KVDELELKVDELTCEKDVLQGEEMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE PROJECTED INTERFACE residues for PREDICTION LYS 8B VAL 9B GLU 10B GLU 11B LEU 12B LYS 15B LEU 19B LYS 39C VAL 40C GLU 41C GLU 42C LEU 43C LEU 44C SER 45C LYS 46C ASN 47C TYR 48C HIS 49C LEU 50C GLU 51C ASN 52C GLU 53C GLU 13A MET 14A ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A ASP 109A GLU 111A KVEELKLKVEELLSKNYHLENEEMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE -------------------------------------------------------------------------------- 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 GLU 13A MET 14A ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A ASP 109A GLU 111A EMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE PROJECTED RECEPTOR INTERFACE residues for PREDICTION GLU 13A MET 14A ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A ASP 109A GLU 111A EMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET LYS 423C VAL 424C ASP 425C GLU 426C LEU 427C THR 428C CYS 429C GLU 430C LYS 431C ASP 432C VAL 433C LEU 434C GLN 435C GLY 436C GLU 437C LEU 438C GLU 439C ALA 440C VAL 441C LYS 442C GLN 443C LYS 423D VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D LYS 431D ASP 432D VAL 433D LEU 434D GLN 435D GLY 436D GLU 437D LEU 438D GLU 439D ALA 440D VAL 441D LYS 442D GLN 443D KVDELTCEKDVLQGELEAVKQKVDELTCEKDVLQGELEAVKQ PROJECTED LIGAND residues for PREDICTION LYS 8B VAL 9B GLU 10B GLU 11B LEU 12B LEU 13B SER 14B LYS 15B ASN 16B TYR 17B HIS 18B LEU 19B GLU 20B ASN 21B GLU 22B VAL 23B ALA 24B ARG 25B LEU 26B LYS 27B LYS 28B LYS 39C VAL 40C GLU 41C GLU 42C LEU 43C LEU 44C SER 45C LYS 46C ASN 47C TYR 48C HIS 49C LEU 50C GLU 51C ASN 52C GLU 53C VAL 54C ALA 55C ARG 56C LEU 57C LYS 58C LYS 59C KVEELLSKNYHLENEVARLKKKVEELLSKNYHLENEVARLKK -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET GLU 13A MET 14A ARG 15A ILE 16A LEU 17A MET 18A LEU 19A GLY 20A LEU 21A ASP 22A ALA 23A ALA 24A GLY 25A LYS 26A THR 27A THR 28A ILE 29A LEU 30A TYR 31A LYS 32A LEU 33A LYS 34A LEU 35A GLY 36A GLN 37A SER 38A VAL 39A THR 40A THR 41A ILE 42A PRO 43A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A LYS 55A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A GLY 66A LEU 67A ASP 68A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A GLY 83A LEU 84A ILE 85A PHE 86A VAL 87A VAL 88A ASP 89A CYS 90A ALA 91A ASP 92A ARG 93A ASP 94A ARG 95A ILE 96A ASP 97A GLU 98A ALA 99A ARG 100A GLN 101A GLU 102A LEU 103A HIS 104A ARG 105A ILE 106A ILE 107A ASN 108A ASP 109A ARG 110A GLU 111A MET 112A ARG 113A ASP 114A ALA 115A ILE 116A ILE 117A LEU 118A ILE 119A PHE 120A ALA 121A ASN 122A LYS 123A GLN 124A ASP 125A LEU 126A PRO 127A ASP 128A ALA 129A MET 130A LYS 131A PRO 132A HIS 133A GLU 134A ILE 135A GLN 136A GLU 137A LYS 138A LEU 139A GLY 140A LEU 141A THR 142A ARG 143A ILE 144A ARG 145A ASP 146A ARG 147A ASN 148A TRP 149A TYR 150A VAL 151A GLN 152A PRO 153A SER 154A CYS 155A ALA 156A THR 157A SER 158A GLY 159A ASP 160A GLY 161A LEU 162A TYR 163A GLU 164A GLY 165A LEU 166A THR 167A TRP 168A LEU 169A THR 170A SER 171A ASN 172A TYR 173A EMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGLDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNY PROJECTED RECEPTOR residues for PREDICTION GLU 13A MET 14A ARG 15A ILE 16A LEU 17A MET 18A LEU 19A GLY 20A LEU 21A ASP 22A ALA 23A ALA 24A GLY 25A LYS 26A THR 27A THR 28A ILE 29A LEU 30A TYR 31A LYS 32A LEU 33A LYS 34A LEU 35A GLY 36A GLN 37A SER 38A VAL 39A THR 40A THR 41A ILE 42A PRO 43A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A VAL 52A THR 53A TYR 54A LYS 55A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A GLY 66A GLN 67A ASP 68A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A HIS 76A TYR 77A TYR 78A THR 79A GLY 80A THR 81A GLN 82A GLY 83A LEU 84A ILE 85A PHE 86A VAL 87A VAL 88A ASP 89A CYS 90A ALA 91A ASP 92A ARG 93A ASP 94A ARG 95A ILE 96A ASP 97A GLU 98A ALA 99A ARG 100A GLN 101A GLU 102A LEU 103A HIS 104A ARG 105A ILE 106A ILE 107A ASN 108A ASP 109A ARG 110A GLU 111A MET 112A ARG 113A ASP 114A ALA 115A ILE 116A ILE 117A LEU 118A ILE 119A PHE 120A ALA 121A ASN 122A LYS 123A GLN 124A ASP 125A LEU 126A PRO 127A ASP 128A ALA 129A MET 130A LYS 131A PRO 132A HIS 133A GLU 134A ILE 135A GLN 136A GLU 137A LYS 138A LEU 139A GLY 140A LEU 141A THR 142A ARG 143A ILE 144A ARG 145A ASP 146A ARG 147A ASN 148A TRP 149A TYR 150A VAL 151A GLN 152A PRO 153A SER 154A CYS 155A ALA 156A THR 157A SER 158A GLY 159A ASP 160A GLY 161A LEU 162A TYR 163A GLU 164A GLY 165A LEU 166A THR 167A TRP 168A LEU 169A THR 170A SER 171A ASN 172A TYR 173A EMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGQDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNY -------------------------------------------------------------------------------- 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: 52 Number of Clashes: 10 TARGET NATIVE CONTACTS: 24 PREDICTION NO CONTACTS: 52 of which native: 0 and non-native: 52 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 22 PREDICTION INTERFACE RESIDUES: 50 of which native: 22 and non-native: 28 p(IR) = 1.0000 p(OP) = 0.5600 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 48 PREDICTION INTERFACE RESIDUES: 62 of which native: 2 and non-native: 60 p(IR) = 0.0417 p(OP) = 0.9677 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 4999.20 RECEPTOR ASA: 8205.30 COMPLEX ASA: 11537.00 IA = 1667.50 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 THR 409C ALA 412C LEU 413C ILE 415C VAL 416C ASP 419C LEU 420C LYS 423C LEU 427C ASN 414D LYS 417D ASN 418D ILE 421D VAL 424D ASP 425D THR 428D CYS 429D LYS 431D ASP 432D VAL 433D GLN 435D GLU 13A ARG 15A LYS 34A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A GLU 50A THR 51A THR 53A LYS 58A ASN 60A TRP 62A PRO 72A LEU 73A ARG 75A HIS 76A TYR 77A THR 79A GLU 111A TALIVDLKLNKNIVDTCKDVQERKVGFNVETTKNWPLRHYTE PREDICTION GLN 4B LEU 5B LYS 8B GLU 11B LEU 12B LYS 15B LEU 19B GLU 22B GLU 37C ASP 38C VAL 40C GLU 41C LEU 44C SER 45C ASN 47C TYR 48C GLU 51C ASN 52C VAL 54C ALA 55C LYS 58C LYS 59C GLN 124A ASP 125A LYS 131A PRO 132A HIS 133A GLN 136A THR 142A ARG 145A ASN 148A TRP 149A TYR 150A VAL 151A GLN 152A PRO 153A SER 154A ASP 160A GLY 161A GLU 164A THR 167A TRP 168A SER 171A ASN 172A TYR 173A LYS 174A QLKELKLEEDVELSNYENVAKKQDKPHQTRNWYVQPSDGETWSNYK TARGET residue composition PRO 1 GLY 1 ALA 1 VAL 5 LEU 4 ILE 2 MET 0 PHE 1 TYR 1 TRP 1 HIS 1 CYS 1 SER 0 THR 5 ASN 4 GLN 1 ASP 3 GLU 3 LYS 5 ARG 2 UNK 0 non-polar 16 (38.1%) polar 12 (28.6%) charged 14 (33.3%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 2 GLY 1 ALA 1 VAL 3 LEU 4 ILE 0 MET 0 PHE 0 TYR 3 TRP 2 HIS 1 CYS 0 SER 3 THR 2 ASN 4 GLN 4 ASP 3 GLU 6 LYS 6 ARG 1 UNK 0 non-polar 13 (28.3%) polar 16 (34.8%) charged 17 (37.0%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 21 PREDICTION LIGAND INTERFACE RESIDUES: 22 of which native: 9 and non-native: 13 f(IR)_L = 0.4286 f(OP)_L = 0.5909 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 21 PREDICTION RECEPTOR INTERFACE RESIDUES: 24 of which native: 0 and non-native: 24 f(IR)_R = 0.0000 f(OP)_R = 1.0000 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2173 atoms CALPHA contains 272 atoms BACKBONE contains 1088 atoms LIGAND contains 454 atoms RECEPTOR contains 1002 atoms INTERFACE contains 718 atoms INTERFACE LIGAND contains 361 atoms INTERFACE RECEPTOR contains 357 atoms TARGET INTERFACE RECEPTOR residues are ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A THR 44A VAL 45A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A TRP 74A ARG 75A TYR 77A TYR 78A THR 79A GLY 80A THR 81A ASP 109A RILTLYLKLTVGFNVTVTYNVKFNVWDVGKIRPLWRYYTGTD TARGET INTERFACE LIGAND residues are THR 404C GLN 405C LEU 406C LEU 407C GLU 408C THR 409C LYS 410C ASN 411C ALA 412C LEU 413C ASN 414C ILE 415C VAL 416C LYS 417C ASN 418C ASP 419C LEU 420C ILE 421C ALA 422C LYS 423C VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C THR 409D LYS 410D ASN 411D LEU 413D ASN 414D ILE 415D VAL 416D LYS 417D ASN 418D ASP 419D LEU 420D ILE 421D ALA 422D LYS 423D VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D TQLLETKNALNIVKNDLIAKVDELETKNLNIVKNDLIAKVDELTCE -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 460 atoms in TARGET INTERFACE 460 atoms in PREDICTION INTERFACE (projected) 357 atoms in TARGET INTERFACE RECEPTOR 357 atoms in PREDICTION INTERFACE RECEPTOR (projected) 96 atoms in TARGET LIGAND 96 atoms in PREDICTION LIGAND (projected) 713 atoms in TARGET RECEPTOR 713 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: 1 residue out of a possible 42 overlap with TARGET TYR 54A Y -------------------------------------------------------------------------------- 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 14 common out of 110 LIGAND residues M_RMSD(L) = 0.1583 -------------------------------------------------------------------------------- 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 89 common out of 162 RECEPTOR residues M_RMSD(R) = 0.2564 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2173 atoms CALPHA contains 272 atoms BACKBONE contains 1088 atoms LIGAND contains 108 atoms RECEPTOR contains 371 atoms INTERFACE contains 242 atoms INTERFACE LIGAND contains 95 atoms INTERFACE RECEPTOR contains 147 atoms TARGET INTERFACE LIGAND residues are VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D VDELEVDELTCE TARGET INTERFACE RECEPTOR residues are ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A RILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 379 atoms in TARGET INTERFACE 379 atoms in PREDICTION INTERFACE (projected) 294 atoms in TARGET INTERFACE RECEPTOR 294 atoms in PREDICTION INTERFACE RECEPTOR (projected) 96 atoms in TARGET LIGAND 96 atoms in PREDICTION LIGAND (projected) 713 atoms in TARGET RECEPTOR 713 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 36 matching residues out of a possible 49 with RMSD of 0.2739 The matching residues are: TARGET ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A RILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD PREDICTION ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A RILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2564 The matching residues are: TARGET ARG 15A ILE 16A LEU 17A MET 18A LEU 19A GLY 20A LEU 21A ASP 22A ALA 23A ALA 24A GLY 25A LYS 26A THR 27A THR 28A ILE 29A LEU 30A TYR 31A LYS 32A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A GLY 66A ASP 68A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A GLY 83A LEU 84A ILE 85A PHE 86A VAL 87A VAL 88A ASP 89A CYS 90A ALA 91A ASP 92A ASP 94A ARG 95A ILE 96A ASP 97A GLU 98A ALA 99A ARG 100A GLU 102A LEU 103A ARG 105A ILE 106A ILE 107A ASN 108A ASP 109A ARG 110A MET 112A ARG 113A ASP 114A ALA 115A ILE 116A ILE 117A LEU 118A ILE 119A PHE 120A ALA 121A ASN 122A ASN 148A TRP 149A TYR 150A VAL 151A RILMLGLDAAGKTTILYKLKLGFNVTVTYNVKFNVWDVGGDKIRPLTGTGLIFVVDCADDRIDEARELRIINDRMRDAIILIFANNWYV PREDICTION ARG 15A ILE 16A LEU 17A MET 18A LEU 19A GLY 20A LEU 21A ASP 22A ALA 23A ALA 24A GLY 25A LYS 26A THR 27A THR 28A ILE 29A LEU 30A TYR 31A LYS 32A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A GLY 66A ASP 68A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A GLY 83A LEU 84A ILE 85A PHE 86A VAL 87A VAL 88A ASP 89A CYS 90A ALA 91A ASP 92A ASP 94A ARG 95A ILE 96A ASP 97A GLU 98A ALA 99A ARG 100A GLU 102A LEU 103A ARG 105A ILE 106A ILE 107A ASN 108A ASP 109A ARG 110A MET 112A ARG 113A ASP 114A ALA 115A ILE 116A ILE 117A LEU 118A ILE 119A PHE 120A ALA 121A ASN 122A ASN 148A TRP 149A TYR 150A VAL 151A RILMLGLDAAGKTTILYKLKLGFNVTVTYNVKFNVWDVGGDKIRPLTGTGLIFVVDCADDRIDEARELRIINDRMRDAIILIFANNWYV -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 14 target and 14 prediction residues TARGET LIGAND AVG COORDINATES: -6.2648 -1.0282 20.5926 PREDICTION LIGAND AVG COORDINATES: -6.6397 -16.1548 -13.1940 DISTANCE = 37.0201 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: 14 residues out of a possible 12 overlap with TARGET ARG 110A MET 112A GLN 136A GLU 137A LYS 138A RMQEK -------------------------------------------------------------------------------- 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 14 common out of 110 LIGAND residues L_RMSD = 38.0399 -------------------------------------------------------------------------------- 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) = 124.2437 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 379 atoms in TARGET INTERFACE 379 atoms in PREDICTION INTERFACE (projected) 294 atoms in TARGET INTERFACE RECEPTOR 294 atoms in PREDICTION INTERFACE RECEPTOR (projected) 96 atoms in TARGET LIGAND 96 atoms in PREDICTION LIGAND (projected) 713 atoms in TARGET RECEPTOR 713 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 13 residues out of a possible 48 overlap with TARGET ARG 110A MET 112A GLN 136A GLU 137A LYS 138A GLU 13A MET 14A LEU 19A LEU 21A ASP 22A THR 28A ILE 29A TYR 31A LEU 33A LYS 34A GLY 36A GLN 37A THR 41A GLY 46A ASN 60A RMQEKEMLLDTIYLKGQTGN -------------------------------------------------------------------------------- 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 13 matching residues out of a possible 48 with RMSD of 12.1737 The matching residues are: TARGET VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A VDELEVDELTCERILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD PREDICTION VAL 9B GLU 10B GLU 11B LEU 12B LYS 15B VAL 40C GLU 41C GLU 42C LEU 43C LEU 44C SER 45C LYS 46C ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A VEELKVEELLSKRILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD -------------------------------------------------------------------------------- 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 48 common out of 103 INTERFACE residues I_RMSD = 12.1737 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2173 atoms CALPHA contains 272 atoms BACKBONE contains 1088 atoms LIGAND contains 108 atoms RECEPTOR contains 371 atoms INTERFACE contains 242 atoms INTERFACE LIGAND contains 95 atoms INTERFACE RECEPTOR contains 147 atoms TARGET INTERFACE RECEPTOR residues are ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A RILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD TARGET INTERFACE LIGAND residues are VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D VDELEVDELTCE -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 379 atoms in TARGET INTERFACE 379 atoms in PREDICTION INTERFACE (projected) 294 atoms in TARGET INTERFACE RECEPTOR 294 atoms in PREDICTION INTERFACE RECEPTOR (projected) 96 atoms in TARGET LIGAND 96 atoms in PREDICTION LIGAND (projected) 713 atoms in TARGET RECEPTOR 713 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 48 matching residues out of a possible 48 with RMSD of 12.6818 The matching residues are: TARGET VAL 424C ASP 425C GLU 426C LEU 427C GLU 430C VAL 424D ASP 425D GLU 426D LEU 427D THR 428D CYS 429D GLU 430D ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A VDELEVDELTCERILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD PREDICTION VAL 9B GLU 10B GLU 11B LEU 12B LYS 15B VAL 40C GLU 41C GLU 42C LEU 43C LEU 44C SER 45C LYS 46C ARG 15A ILE 16A LEU 17A THR 27A LEU 30A TYR 31A LEU 33A LYS 34A LEU 35A GLY 46A PHE 47A ASN 48A VAL 49A THR 51A VAL 52A THR 53A TYR 54A ASN 56A VAL 57A LYS 58A PHE 59A ASN 60A VAL 61A TRP 62A ASP 63A VAL 64A GLY 65A LYS 69A ILE 70A ARG 71A PRO 72A LEU 73A THR 79A GLY 80A THR 81A ASP 109A VEELKVEELLSKRILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 48 common out of 103 SIDE-CHAIN residues S_RMSD = 12.6818 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- fnat = 0.0000 lrmsd = 38.0399 irmsdbb = 12.1737 classification = incorrect