-------------------------------------------------------------------------------- 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: R R L Renamed to : R S L Matching the following chains: LIGAND: Target: C D Prediction: R S RECEPTOR: Target: A Prediction: L Through alignments: LIGAND: 0 10 20 30 40 50 T C: MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL---------------- P R: MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKLKLEEKNRELEEELRKA 0 10 20 30 40 50 T D: MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL---------------- P S: MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKLKLEEKNRELEEELRKA RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 T A: -MEMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGLDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNY- P L: K-EMRILMLGLDAAGKTTILYKLKLGQSVTTIPTVGFNVETVTYKNVKFNVWDVGGQDKIRPLWRHYYTGTQGLIFVVDCADRDRIDEARQELHRIINDREMRDAIILIFANKQDLPDAMKPHEIQEKLGLTRIRDRNWYVQPSCATSGDGLYEGLTWLTSNYK Alternative match returns: "ACDLRS" -------------------------------------------------------------------------------- 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 R with TARGET CHAIN C: 100.00 % LIGAND PREDICTION CHAIN S with TARGET CHAIN D: 100.00 % RECEPTOR PREDICTION CHAIN L 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 2464 atoms CALPHA contains 305 atoms BACKBONE contains 1220 atoms LIGAND contains 1140 atoms RECEPTOR contains 1324 atoms INTERFACE contains 743 atoms INTERFACE LIGAND contains 283 atoms INTERFACE RECEPTOR contains 460 atoms PREDICTION INTERFACE RECEPTOR residues are LEU 19L ASP 68L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L TRP 74L ARG 75L HIS 76L TYR 77L TYR 78L THR 79L PHE 86L ASP 94L ARG 95L ILE 96L ASP 97L GLU 98L ALA 99L ARG 100L GLN 101L GLU 102L LEU 103L HIS 104L ARG 105L ILE 106L ILE 107L ASN 108L ASP 109L ARG 110L GLU 111L MET 112L ARG 113L ASP 114L ALA 115L ILE 117L GLN 136L GLU 137L LYS 138L LEU 139L GLY 140L LEU 141L THR 142L ARG 143L ILE 144L ARG 145L ASP 146L ARG 147L ASN 148L TRP 149L LDKIRPLWRHYYTFDRIDEARQELHRIINDREMRDAIQEKLGLTRIRDRNW PREDICTION INTERFACE LIGAND residues are MET 1R GLY 2R ARG 3R GLU 4R VAL 5R GLU 6R ASN 7R LEU 8R ILE 9R LEU 10R GLU 11R ASN 12R THR 13R GLN 14R LEU 15R MET 72S GLY 73S ARG 74S GLU 75S VAL 76S GLU 77S ASN 78S LEU 79S ILE 80S LEU 81S GLU 82S ASN 83S THR 84S GLN 85S LEU 86S LEU 87S GLU 88S THR 89S LYS 90S ASN 91S MGREVENLILENTQLMGREVENLILENTQLLETKN -------------------------------------------------------------------------------- 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 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 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 TQLLETKNALNIVKNDLIAKVDELELTKNLNIVKNDLIAKVDELTCEKDVLQGEEMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE PROJECTED INTERFACE residues for PREDICTION THR 13R GLN 14R LEU 15R LEU 16R GLU 17R THR 18R LYS 19R ASN 20R ALA 21R LEU 22R ASN 23R ILE 24R VAL 25R LYS 26R ASN 27R ASP 28R LEU 29R ILE 30R ALA 31R LYS 32R VAL 33R ASP 34R GLU 35R LEU 36R GLU 39R LEU 43R THR 89S LYS 90S ASN 91S LEU 93S ASN 94S ILE 95S VAL 96S LYS 97S ASN 98S ASP 99S LEU 100S ILE 101S ALA 102S LYS 103S VAL 104S ASP 105S GLU 106S LEU 107S THR 108S CYS 109S GLU 110S LYS 111S ASP 112S VAL 113S LEU 114S GLN 115S GLY 116S GLU 117S GLU 13L MET 14L ARG 15L ILE 16L LEU 17L THR 27L LEU 30L TYR 31L LEU 33L LYS 34L LEU 35L THR 44L VAL 45L GLY 46L PHE 47L ASN 48L VAL 49L GLU 50L THR 51L VAL 52L THR 53L TYR 54L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L TRP 74L ARG 75L HIS 76L TYR 77L TYR 78L THR 79L GLY 80L THR 81L GLN 82L ASP 109L GLU 111L TQLLETKNALNIVKNDLIAKVDELELTKNLNIVKNDLIAKVDELTCEKDVLQGEEMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE -------------------------------------------------------------------------------- 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 13L MET 14L ARG 15L ILE 16L LEU 17L THR 27L LEU 30L TYR 31L LEU 33L LYS 34L LEU 35L THR 44L VAL 45L GLY 46L PHE 47L ASN 48L VAL 49L GLU 50L THR 51L VAL 52L THR 53L TYR 54L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L TRP 74L ARG 75L HIS 76L TYR 77L TYR 78L THR 79L GLY 80L THR 81L GLN 82L ASP 109L GLU 111L EMRILTLYLKLTVGFNVETVTYNVKFNVWDVGKIRPLWRHYYTGTQDE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET MET 392C GLY 393C ARG 394C GLU 395C VAL 396C GLU 397C ASN 398C LEU 399C ILE 400C LEU 401C GLU 402C ASN 403C 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 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 ALA 444C LYS 445C LEU 446C MET 392D GLY 393D ARG 394D GLU 395D VAL 396D GLU 397D ASN 398D LEU 399D ILE 400D LEU 401D GLU 402D ASN 403D THR 404D GLN 405D LEU 406D LEU 407D GLU 408D THR 409D LYS 410D ASN 411D ALA 412D 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 LEU 438D GLU 439D ALA 440D VAL 441D LYS 442D GLN 443D ALA 444D LYS 445D LEU 446D MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKLMGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL PROJECTED LIGAND residues for PREDICTION MET 1R GLY 2R ARG 3R GLU 4R VAL 5R GLU 6R ASN 7R LEU 8R ILE 9R LEU 10R GLU 11R ASN 12R THR 13R GLN 14R LEU 15R LEU 16R GLU 17R THR 18R LYS 19R ASN 20R ALA 21R LEU 22R ASN 23R ILE 24R VAL 25R LYS 26R ASN 27R ASP 28R LEU 29R ILE 30R ALA 31R LYS 32R VAL 33R ASP 34R GLU 35R LEU 36R THR 37R CYS 38R GLU 39R LYS 40R ASP 41R VAL 42R LEU 43R GLN 44R GLY 45R GLU 46R LEU 47R GLU 48R ALA 49R VAL 50R LYS 51R GLN 52R ALA 53R LYS 54R LEU 55R MET 72S GLY 73S ARG 74S GLU 75S VAL 76S GLU 77S ASN 78S LEU 79S ILE 80S LEU 81S GLU 82S ASN 83S THR 84S GLN 85S LEU 86S LEU 87S GLU 88S THR 89S LYS 90S ASN 91S ALA 92S LEU 93S ASN 94S ILE 95S VAL 96S LYS 97S ASN 98S ASP 99S LEU 100S ILE 101S ALA 102S LYS 103S VAL 104S ASP 105S GLU 106S LEU 107S THR 108S CYS 109S GLU 110S LYS 111S ASP 112S VAL 113S LEU 114S GLN 115S GLY 116S GLU 117S LEU 118S GLU 119S ALA 120S VAL 121S LYS 122S GLN 123S ALA 124S LYS 125S LEU 126S MGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKLMGREVENLILENTQLLETKNALNIVKNDLIAKVDELTCEKDVLQGELEAVKQAKL -------------------------------------------------------------------------------- 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 13L MET 14L ARG 15L ILE 16L LEU 17L MET 18L LEU 19L GLY 20L LEU 21L ASP 22L ALA 23L ALA 24L GLY 25L LYS 26L THR 27L THR 28L ILE 29L LEU 30L TYR 31L LYS 32L LEU 33L LYS 34L LEU 35L GLY 36L GLN 37L SER 38L VAL 39L THR 40L THR 41L ILE 42L PRO 43L THR 44L VAL 45L GLY 46L PHE 47L ASN 48L VAL 49L GLU 50L THR 51L VAL 52L THR 53L TYR 54L LYS 55L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L GLY 66L GLN 67L ASP 68L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L TRP 74L ARG 75L HIS 76L TYR 77L TYR 78L THR 79L GLY 80L THR 81L GLN 82L GLY 83L LEU 84L ILE 85L PHE 86L VAL 87L VAL 88L ASP 89L CYS 90L ALA 91L ASP 92L ARG 93L ASP 94L ARG 95L ILE 96L ASP 97L GLU 98L ALA 99L ARG 100L GLN 101L GLU 102L LEU 103L HIS 104L ARG 105L ILE 106L ILE 107L ASN 108L ASP 109L ARG 110L GLU 111L MET 112L ARG 113L ASP 114L ALA 115L ILE 116L ILE 117L LEU 118L ILE 119L PHE 120L ALA 121L ASN 122L LYS 123L GLN 124L ASP 125L LEU 126L PRO 127L ASP 128L ALA 129L MET 130L LYS 131L PRO 132L HIS 133L GLU 134L ILE 135L GLN 136L GLU 137L LYS 138L LEU 139L GLY 140L LEU 141L THR 142L ARG 143L ILE 144L ARG 145L ASP 146L ARG 147L ASN 148L TRP 149L TYR 150L VAL 151L GLN 152L PRO 153L SER 154L CYS 155L ALA 156L THR 157L SER 158L GLY 159L ASP 160L GLY 161L LEU 162L TYR 163L GLU 164L GLY 165L LEU 166L THR 167L TRP 168L LEU 169L THR 170L SER 171L ASN 172L TYR 173L 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: 51 Number of Clashes: 58 TARGET NATIVE CONTACTS: 49 PREDICTION NO CONTACTS: 51 of which native: 0 and non-native: 51 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 54 PREDICTION INTERFACE RESIDUES: 35 of which native: 6 and non-native: 29 p(IR) = 0.1111 p(OP) = 0.8286 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 48 PREDICTION INTERFACE RESIDUES: 51 of which native: 13 and non-native: 38 p(IR) = 0.2708 p(OP) = 0.7451 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 10662.20 RECEPTOR ASA: 8161.60 COMPLEX ASA: 17182.80 IA = 1641.00 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 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 MET 1R ARG 3R GLU 4R ASN 7R LEU 8R LEU 10R GLU 11R GLN 14R MET 72S GLY 73S ARG 74S GLU 75S VAL 76S GLU 77S ILE 80S LEU 81S ASN 83S THR 84S LEU 87S GLU 88S ARG 71L PRO 72L ARG 75L TYR 78L ASP 97L ARG 100L GLN 101L HIS 104L ARG 105L ILE 107L ASN 108L ASP 109L ARG 110L GLU 111L ARG 113L THR 142L ARG 143L ILE 144L ARG 145L ASP 146L ARG 147L MRENLLEQMGREVEILNTLERPRYDRQHRINDRERTRIRDR 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 1 GLY 1 ALA 0 VAL 1 LEU 4 ILE 3 MET 2 PHE 0 TYR 1 TRP 0 HIS 1 CYS 0 SER 0 THR 2 ASN 3 GLN 2 ASP 3 GLU 6 LYS 0 ARG 11 UNK 0 non-polar 12 (29.3%) polar 8 (19.5%) charged 21 (51.2%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 21 PREDICTION LIGAND INTERFACE RESIDUES: 20 of which native: 0 and non-native: 20 f(IR)_L = 0.0000 f(OP)_L = 1.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 21 PREDICTION RECEPTOR INTERFACE RESIDUES: 21 of which native: 3 and non-native: 18 f(IR)_R = 0.1429 f(OP)_R = 0.8571 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 718 atoms in TARGET INTERFACE 718 atoms in PREDICTION INTERFACE (projected) 357 atoms in TARGET INTERFACE RECEPTOR 357 atoms in PREDICTION INTERFACE RECEPTOR (projected) 108 atoms in TARGET LIGAND 108 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: 11 residues out of a possible 42 overlap with TARGET LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L TRP 74L ARG 75L TYR 77L TYR 78L THR 79L ASP 109L KIRPLWRYYTD -------------------------------------------------------------------------------- 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) = 0.2255 -------------------------------------------------------------------------------- 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) = 0.2571 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 389 atoms in TARGET INTERFACE 389 atoms in PREDICTION INTERFACE (projected) 294 atoms in TARGET INTERFACE RECEPTOR 294 atoms in PREDICTION INTERFACE RECEPTOR (projected) 108 atoms in TARGET LIGAND 108 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 0.2749 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 15L ILE 16L LEU 17L THR 27L LEU 30L TYR 31L LEU 33L LYS 34L LEU 35L GLY 46L PHE 47L ASN 48L VAL 49L THR 51L VAL 52L THR 53L TYR 54L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L THR 79L GLY 80L THR 81L ASP 109L RILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2571 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 15L ILE 16L LEU 17L MET 18L LEU 19L GLY 20L LEU 21L ASP 22L ALA 23L ALA 24L GLY 25L LYS 26L THR 27L THR 28L ILE 29L LEU 30L TYR 31L LYS 32L LEU 33L LYS 34L LEU 35L GLY 46L PHE 47L ASN 48L VAL 49L THR 51L VAL 52L THR 53L TYR 54L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L GLY 66L ASP 68L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L THR 79L GLY 80L THR 81L GLY 83L LEU 84L ILE 85L PHE 86L VAL 87L VAL 88L ASP 89L CYS 90L ALA 91L ASP 92L ASP 94L ARG 95L ILE 96L ASP 97L GLU 98L ALA 99L ARG 100L GLU 102L LEU 103L ARG 105L ILE 106L ILE 107L ASN 108L ASP 109L ARG 110L MET 112L ARG 113L ASP 114L ALA 115L ILE 116L ILE 117L LEU 118L ILE 119L PHE 120L ALA 121L ASN 122L ASN 148L TRP 149L TYR 150L VAL 151L 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: 21.2494 -46.8937 -20.0635 DISTANCE = 67.1833 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: 0 residues out of a possible 12 overlap with TARGET LYS 32L LEU 33L LYS 34L GLN 37L ARG 75L HIS 76L TYR 77L TYR 78L KLKQRHYY -------------------------------------------------------------------------------- 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 = 67.7586 -------------------------------------------------------------------------------- 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) = 178.4926 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 389 atoms in TARGET INTERFACE 389 atoms in PREDICTION INTERFACE (projected) 294 atoms in TARGET INTERFACE RECEPTOR 294 atoms in PREDICTION INTERFACE RECEPTOR (projected) 108 atoms in TARGET LIGAND 108 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: 7 residues out of a possible 48 overlap with TARGET LYS 32L LEU 33L LYS 34L GLN 37L ARG 75L HIS 76L TYR 77L TYR 78L ARG 3R GLU 4R VAL 5R ASN 12R GLN 14R LEU 15R GLU 17R THR 18R LYS 19R ASN 27R ASP 28R LEU 29R ALA 31R LYS 32R VAL 33R GLU 35R LEU 36R THR 37R CYS 38R GLU 39R LYS 40R ASP 41R VAL 42R LEU 43R GLN 44R LEU 47R GLU 48R VAL 50R LYS 51R LEU 57R GLU 58R KLKQRHYYREVNQLETKNDLAKVELTCEKDVLQLEVKLE -------------------------------------------------------------------------------- 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 7 matching residues out of a possible 48 with RMSD of 21.5079 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 33R ASP 34R GLU 35R LEU 36R GLU 39R VAL 104S ASP 105S GLU 106S LEU 107S THR 108S CYS 109S GLU 110S ARG 15L ILE 16L LEU 17L THR 27L LEU 30L TYR 31L LEU 33L LYS 34L LEU 35L GLY 46L PHE 47L ASN 48L VAL 49L THR 51L VAL 52L THR 53L TYR 54L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L THR 79L GLY 80L THR 81L ASP 109L VDELEVDELTCERILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD -------------------------------------------------------------------------------- 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 = 21.5079 -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- 389 atoms in TARGET INTERFACE 389 atoms in PREDICTION INTERFACE (projected) 294 atoms in TARGET INTERFACE RECEPTOR 294 atoms in PREDICTION INTERFACE RECEPTOR (projected) 108 atoms in TARGET LIGAND 108 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 21.4737 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 33R ASP 34R GLU 35R LEU 36R GLU 39R VAL 104S ASP 105S GLU 106S LEU 107S THR 108S CYS 109S GLU 110S ARG 15L ILE 16L LEU 17L THR 27L LEU 30L TYR 31L LEU 33L LYS 34L LEU 35L GLY 46L PHE 47L ASN 48L VAL 49L THR 51L VAL 52L THR 53L TYR 54L ASN 56L VAL 57L LYS 58L PHE 59L ASN 60L VAL 61L TRP 62L ASP 63L VAL 64L GLY 65L LYS 69L ILE 70L ARG 71L PRO 72L LEU 73L THR 79L GLY 80L THR 81L ASP 109L VDELEVDELTCERILTLYLKLGFNVTVTYNVKFNVWDVGKIRPLTGTD -------------------------------------------------------------------------------- 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 = 21.4737 -------------------------------------------------------------------------------- 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 = 67.7586 irmsdbb = 21.5079 classification = incorrect