-------------------------------------------------------------------------------- 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 2699 atoms CALPHA contains 320 atoms BACKBONE contains 1346 atoms LIGAND contains 1036 atoms RECEPTOR contains 1597 atoms INTERFACE contains 729 atoms INTERFACE LIGAND contains 357 atoms INTERFACE RECEPTOR contains 372 atoms TARGET INTERFACE RECEPTOR residues are VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A PRO 115A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A VMHNEAAGTYSRWFEVNPLAHPLNYYNKLFSETAKNYIRPEPTGE TARGET INTERFACE LIGAND residues are GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKL -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Matching the following chains: LIGAND: Target: B Prediction: B RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 T B: ---EEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTLPTEANLKYEPERMTVLASCVPILLDDQTVQYLYDD P B: STEEEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTLP-----------MTVLASCVPILLDDQTVQYLYDD RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 T A: GWEIITTDEQGNIIDGGTEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNTLNNVVELWALTYLRWFEVNPLAHYRQFNPDANILNRPLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP P A: GWEIITTDEQGNI----TEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNTLNNVVELWALTYLRWFEVNPLAHYRQFNPDANILNRPLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP -------------------------------------------------------------------------------- C O N S E R V A T I O N o f S E Q U E N C E -------------------------------------------------------------------------------- (I)nterface residues (T)arget sequence (C)ommon residues (S)tructurally invariant residues I B: EEYVSPRFLVA....IDLAEEKPI...DPRLLTLLKDHQRAMI.QM....................T..KF.K.......................................L............ T B: EEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTLPTEANLKYEPERMTVLASCVPILLDDQTVQYLYDD C B: EEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTLP-----------MTVLASCVPILLDDQTVQYLYDD S B: EEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRG.D.KLHTLP...........MTVLASCVPILLDDQTVQYLYDD I A: .....................................VMHNEAAGTYS........................RWFEVNPLAH.............PLNYYNKLFSETA.KN..Y.............IR..................PE..........PTGE................................ T A: GWEIITTDEQGNIIDGGTEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNTLNNVVELWALTYLRWFEVNPLAHYRQFNPDANILNRPLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP C A: GWEIITTDEQGNI----TEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNTLNNVVELWALTYLRWFEVNPLAHYRQFNPDANILNRPLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP S A: GWEIITTDEQGNI....TEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLN...NVVELWALTYLRWFEVNPLAHYRQFN.DAN.LNR.LNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- LIGAND PREDICTION CHAIN B with TARGET CHAIN B: 91.20 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 97.90 % -------------------------------------------------------------------------------- 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 2531 atoms CALPHA contains 308 atoms BACKBONE contains 1232 atoms LIGAND contains 964 atoms RECEPTOR contains 1567 atoms INTERFACE contains 1172 atoms INTERFACE LIGAND contains 553 atoms INTERFACE RECEPTOR contains 619 atoms PREDICTION INTERFACE RECEPTOR residues are TRP 2A ILE 5A THR 6A THR 7A ASP 8A GLU 9A GLN 10A GLY 11A ASN 12A ILE 13A GLU 15A HIS 16A TYR 17A LEU 18A LYS 19A ARG 20A SER 21A SER 22A ASP 23A GLY 24A ILE 25A LYS 26A LEU 27A GLY 28A ARG 29A GLY 30A ASP 31A SER 32A VAL 33A VAL 34A VAL 45A MET 47A ILE 48A LEU 51A TYR 67A PHE 123A ILE 124A ARG 125A VAL 126A ALA 127A ASN 128A VAL 129A MET 130A ASP 131A GLY 132A SER 133A LYS 134A TRP 135A GLU 136A VAL 137A LEU 138A LYS 139A GLY 140A ASN 141A VAL 142A ASP 143A PRO 144A GLU 145A ARG 146A ASP 147A PHE 148A THR 149A VAL 150A ARG 151A ASP 163A ILE 164A ASN 165A ILE 166A GLU 167A ASP 168A VAL 169A LYS 170A ALA 171A TYR 172A ILE 173A LYS 174A LYS 175A WITTDEQGNIEHYLKRSSDGIKLGRGDSVVVMILYFIRVANVMDGSKWEVLKGNVDPERDFTVRDINIEDVKAYIKK PREDICTION INTERFACE LIGAND residues are SER 1B THR 2B GLU 3B GLU 4B GLU 5B TYR 6B VAL 7B SER 8B PRO 9B ARG 10B PHE 11B LEU 12B VAL 13B ALA 14B ASP 15B ILE 19B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B GLN 42B MET 49B ASP 62B PRO 63B ILE 64B PRO 65B LEU 66B LYS 67B ALA 68B LYS 69B THR 70B LEU 71B PHE 72B LYS 73B PHE 74B CYS 75B LYS 76B GLN 77B ILE 78B LYS 79B LYS 80B LYS 81B PHE 82B LEU 83B ARG 84B GLY 85B ALA 86B ASP 87B PHE 88B LYS 89B LEU 90B HIS 91B THR 92B MET 95B THR 96B VAL 97B LEU 98B ALA 99B SER 100B CYS 101B VAL 102B PRO 103B TYR 113B LEU 114B TYR 115B ASP 116B ASP 117B STEEEYVSPRFLVADIDLAEEQMDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTMTVLASCVPYLYDD -------------------------------------------------------------------------------- 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 GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A PRO 115A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKLVMHNEAAGTYSRWFEVNPLAHPLNYYNKLFSETAKNYIRPEPTGE PROJECTED INTERFACE residues for PREDICTION GLU 4B GLU 5B TYR 6B VAL 7B SER 8B PRO 9B ARG 10B PHE 11B LEU 12B VAL 13B ALA 14B ILE 19B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B LYS 25B PRO 26B ILE 27B ASP 31B PRO 32B ARG 33B LEU 34B LEU 35B THR 36B LEU 37B LEU 38B LYS 39B ASP 40B HIS 41B GLN 42B ARG 43B ALA 44B MET 45B ILE 46B GLN 48B MET 49B THR 70B LYS 73B PHE 74B LYS 76B LEU 105B VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A PRO 92A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A LYS 106A ASN 107A TYR 110A ILE 124A ARG 125A PRO 144A GLU 145A PRO 156A THR 157A GLY 158A GLU 159A EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKLVMHNEAAGTYSRWFEVNPLAHPLNYYNKLFSETAKNYIRPEPTGE -------------------------------------------------------------------------------- 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 VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A PRO 115A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A VMHNEAAGTYSRWFEVNPLAHPLNYYNKLFSETAKNYIRPEPTGE PROJECTED RECEPTOR INTERFACE residues for PREDICTION VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A PRO 92A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A LYS 106A ASN 107A TYR 110A ILE 124A ARG 125A PRO 144A GLU 145A PRO 156A THR 157A GLY 158A GLU 159A VMHNEAAGTYSRWFEVNPLAHPLNYYNKLFSETAKNYIRPEPTGE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ASP 498B GLY 499B PHE 500B LEU 501B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASN 511B PRO 512B LYS 513B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B ASP 530B GLN 531B MET 532B ASN 533B LEU 534B VAL 535B LYS 536B TRP 537B ASN 538B ASP 539B PHE 540B LYS 541B LYS 542B TYR 543B GLN 544B ASP 545B PRO 546B ILE 547B PRO 548B LEU 549B LYS 550B ALA 551B LYS 552B THR 553B LEU 554B PHE 555B LYS 556B PHE 557B CYS 558B LYS 559B GLN 560B ILE 561B LYS 562B LYS 563B LYS 564B PHE 565B LEU 566B ARG 567B GLY 568B ALA 569B ASP 570B PHE 571B LYS 572B LEU 573B HIS 574B THR 575B LEU 576B PRO 577B MET 589B THR 590B VAL 591B LEU 592B ALA 593B SER 594B CYS 595B VAL 596B PRO 597B ILE 598B LEU 599B LEU 600B ASP 601B ASP 602B GLN 603B THR 604B VAL 605B GLN 606B TYR 607B LEU 608B TYR 609B ASP 610B ASP 611B EEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTLPMTVLASCVPILLDDQTVQYLYDD PROJECTED LIGAND residues for PREDICTION GLU 4B GLU 5B TYR 6B VAL 7B SER 8B PRO 9B ARG 10B PHE 11B LEU 12B VAL 13B ALA 14B ASP 15B GLY 16B PHE 17B LEU 18B ILE 19B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B LYS 25B PRO 26B ILE 27B ASN 28B PRO 29B LYS 30B ASP 31B PRO 32B ARG 33B LEU 34B LEU 35B THR 36B LEU 37B LEU 38B LYS 39B ASP 40B HIS 41B GLN 42B ARG 43B ALA 44B MET 45B ILE 46B ASP 47B GLN 48B MET 49B ASN 50B LEU 51B VAL 52B LYS 53B TRP 54B ASN 55B ASP 56B PHE 57B LYS 58B LYS 59B TYR 60B GLN 61B ASP 62B PRO 63B ILE 64B PRO 65B LEU 66B LYS 67B ALA 68B LYS 69B THR 70B LEU 71B PHE 72B LYS 73B PHE 74B CYS 75B LYS 76B GLN 77B ILE 78B LYS 79B LYS 80B LYS 81B PHE 82B LEU 83B ARG 84B GLY 85B ALA 86B ASP 87B PHE 88B LYS 89B LEU 90B HIS 91B THR 92B LEU 93B PRO 94B MET 95B THR 96B VAL 97B LEU 98B ALA 99B SER 100B CYS 101B VAL 102B PRO 103B ILE 104B LEU 105B LEU 106B ASP 107B ASP 108B GLN 109B THR 110B VAL 111B GLN 112B TYR 113B LEU 114B TYR 115B ASP 116B ASP 117B EEYVSPRFLVADGFLIDLAEEKPINPKDPRLLTLLKDHQRAMIDQMNLVKWNDFKKYQDPIPLKAKTLFKFCKQIKKKFLRGADFKLHTLPMTVLASCVPILLDDQTVQYLYDD -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET GLY 10A TRP 11A GLU 12A ILE 13A ILE 14A THR 15A THR 16A ASP 17A GLU 18A GLN 19A GLY 20A ASN 21A ILE 22A THR 37A GLU 38A HIS 39A TYR 40A LEU 41A LYS 42A ARG 43A SER 44A SER 45A ASP 46A GLY 47A ILE 48A LYS 49A LEU 50A GLY 51A ARG 52A GLY 53A ASP 54A SER 55A VAL 56A VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A VAL 68A TYR 69A MET 70A ILE 71A GLN 72A GLU 73A LEU 74A ARG 75A LEU 76A ASN 77A THR 78A LEU 79A ASN 80A ASN 81A VAL 82A VAL 83A GLU 84A LEU 85A TRP 86A ALA 87A LEU 88A THR 89A TYR 90A LEU 91A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A TYR 102A ARG 103A GLN 104A PHE 105A ASN 106A PRO 107A ASP 108A ALA 109A ASN 110A ILE 111A LEU 112A ASN 113A ARG 114A PRO 115A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A ASN 128A LYS 129A ASN 130A GLU 131A LEU 132A TYR 133A LEU 134A THR 135A ALA 136A GLU 137A LEU 138A ALA 139A GLU 140A LEU 141A GLN 142A LEU 143A PHE 144A ASN 145A PHE 146A ILE 147A ARG 148A VAL 149A ALA 150A ASN 151A VAL 152A MET 153A ASP 154A GLY 155A SER 156A LYS 157A TRP 158A GLU 159A VAL 160A LEU 161A LYS 162A GLY 163A ASN 164A VAL 165A ASP 166A PRO 167A GLU 168A ARG 169A ASP 170A PHE 171A THR 172A VAL 173A ARG 174A TYR 175A ILE 176A CYS 177A GLU 178A PRO 179A THR 180A GLY 181A GLU 182A LYS 183A PHE 184A VAL 185A ASP 186A ILE 187A ASN 188A ILE 189A GLU 190A ASP 191A VAL 192A LYS 193A ALA 194A TYR 195A ILE 196A LYS 197A LYS 198A VAL 199A GLU 200A PRO 201A ARG 202A GLU 203A ALA 204A GLN 205A GLU 206A TYR 207A LEU 208A LYS 209A ASP 210A LEU 211A THR 212A LEU 213A PRO 214A GWEIITTDEQGNITEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNTLNNVVELWALTYLRWFEVNPLAHYRQFNPDANILNRPLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP PROJECTED RECEPTOR residues for PREDICTION GLY 1A TRP 2A GLU 3A ILE 4A ILE 5A THR 6A THR 7A ASP 8A GLU 9A GLN 10A GLY 11A ASN 12A ILE 13A THR 14A GLU 15A HIS 16A TYR 17A LEU 18A LYS 19A ARG 20A SER 21A SER 22A ASP 23A GLY 24A ILE 25A LYS 26A LEU 27A GLY 28A ARG 29A GLY 30A ASP 31A SER 32A VAL 33A VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A VAL 45A TYR 46A MET 47A ILE 48A GLN 49A GLU 50A LEU 51A ARG 52A LEU 53A ASN 54A THR 55A LEU 56A ASN 57A ASN 58A VAL 59A VAL 60A GLU 61A LEU 62A TRP 63A ALA 64A LEU 65A THR 66A TYR 67A LEU 68A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A TYR 79A ARG 80A GLN 81A PHE 82A ASN 83A PRO 84A ASP 85A ALA 86A ASN 87A ILE 88A LEU 89A ASN 90A ARG 91A PRO 92A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A ASN 105A LYS 106A ASN 107A GLU 108A LEU 109A TYR 110A LEU 111A THR 112A ALA 113A GLU 114A LEU 115A ALA 116A GLU 117A LEU 118A GLN 119A LEU 120A PHE 121A ASN 122A PHE 123A ILE 124A ARG 125A VAL 126A ALA 127A ASN 128A VAL 129A MET 130A ASP 131A GLY 132A SER 133A LYS 134A TRP 135A GLU 136A VAL 137A LEU 138A LYS 139A GLY 140A ASN 141A VAL 142A ASP 143A PRO 144A GLU 145A ARG 146A ASP 147A PHE 148A THR 149A VAL 150A ARG 151A TYR 152A ILE 153A CYS 154A GLU 155A PRO 156A THR 157A GLY 158A GLU 159A LYS 160A PHE 161A VAL 162A ASP 163A ILE 164A ASN 165A ILE 166A GLU 167A ASP 168A VAL 169A LYS 170A ALA 171A TYR 172A ILE 173A LYS 174A LYS 175A VAL 176A GLU 177A PRO 178A ARG 179A GLU 180A ALA 181A GLN 182A GLU 183A TYR 184A LEU 185A LYS 186A ASP 187A LEU 188A THR 189A LEU 190A PRO 191A GWEIITTDEQGNITEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNTLNNVVELWALTYLRWFEVNPLAHYRQFNPDANILNRPLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP -------------------------------------------------------------------------------- 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: 87 Number of Clashes: 42 TARGET NATIVE CONTACTS: 41 PREDICTION NO CONTACTS: 87 of which native: 0 and non-native: 87 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 43 PREDICTION INTERFACE RESIDUES: 68 of which native: 23 and non-native: 45 p(IR) = 0.5349 p(OP) = 0.6618 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 45 PREDICTION INTERFACE RESIDUES: 77 of which native: 5 and non-native: 72 p(IR) = 0.1111 p(OP) = 0.9351 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 7441.60 RECEPTOR ASA: 10808.50 COMPLEX ASA: 15891.70 IA = 2358.40 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 GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B ARG 516B THR 519B LEU 520B HIS 524B GLN 525B MET 528B PHE 557B LYS 559B GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A ARG 92A TRP 93A PHE 94A VAL 96A PRO 98A LEU 116A ASN 117A ASN 120A LYS 121A PHE 123A SER 124A GLU 125A LYS 129A GLU 168A EEYVSPRDLAEEKRTLHQMFKEAAGTYRWFVPLNNKFSEKE PREDICTION GLU 3B GLU 4B GLU 5B TYR 6B SER 8B PRO 9B ARG 10B LEU 12B LEU 21B ALA 22B LYS 67B ALA 68B LYS 69B THR 70B PHE 72B LYS 73B PHE 74B GLN 77B LYS 79B ARG 84B ASP 87B PHE 88B LYS 89B LEU 90B VAL 97B LEU 98B ALA 99B SER 100B TYR 115B ASP 116B ASP 117B THR 7A ASP 8A GLN 10A GLY 11A ASN 12A TYR 17A ASP 23A GLY 24A ILE 25A LYS 26A GLY 28A ARG 29A GLY 30A ASP 31A VAL 126A ALA 127A ASN 128A VAL 129A MET 130A ASP 131A SER 133A LYS 134A GLU 136A VAL 137A LEU 138A LYS 139A GLY 140A ASN 141A ARG 146A ASP 147A ASN 165A GLU 167A ASP 168A LYS 170A ALA 171A LYS 174A EEEYSPRLLAKAKTFKFQKRDFKLVLASYDDTDQGNYDGIKGRGDVANVMDSKEVLKGNRDNEDKAK TARGET LIGAND NATIVE INTERFACE RESIDUES: 21 PREDICTION LIGAND INTERFACE RESIDUES: 31 of which native: 9 and non-native: 22 f(IR)_L = 0.4286 f(OP)_L = 0.7097 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 20 PREDICTION RECEPTOR INTERFACE RESIDUES: 36 of which native: 0 and non-native: 36 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 2699 atoms CALPHA contains 320 atoms BACKBONE contains 1346 atoms LIGAND contains 942 atoms RECEPTOR contains 1573 atoms INTERFACE contains 729 atoms INTERFACE LIGAND contains 357 atoms INTERFACE RECEPTOR contains 372 atoms TARGET INTERFACE RECEPTOR residues are VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A PRO 115A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A VMHNEAAGTYSRWFEVNPLAHPLNYYNKLFSETAKNYIRPEPTGE TARGET INTERFACE LIGAND residues are GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKL -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 729 atoms in TARGET INTERFACE 729 atoms in PREDICTION INTERFACE (projected) 372 atoms in TARGET INTERFACE RECEPTOR 372 atoms in PREDICTION INTERFACE RECEPTOR (projected) 926 atoms in TARGET LIGAND 926 atoms in PREDICTION LIGAND (projected) 1522 atoms in TARGET RECEPTOR 1522 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: 5 residues out of a possible 45 overlap with TARGET VAL 34A ILE 124A ARG 125A PRO 144A GLU 145A VIRPE -------------------------------------------------------------------------------- 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 112 common out of 125 LIGAND residues M_RMSD(L) = 0.8893 -------------------------------------------------------------------------------- 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 185 common out of 195 RECEPTOR residues M_RMSD(R) = 1.0111 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2699 atoms CALPHA contains 320 atoms BACKBONE contains 1346 atoms LIGAND contains 926 atoms RECEPTOR contains 1528 atoms INTERFACE contains 722 atoms INTERFACE LIGAND contains 357 atoms INTERFACE RECEPTOR contains 365 atoms TARGET INTERFACE LIGAND residues are GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKL TARGET INTERFACE RECEPTOR residues are VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A VMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 722 atoms in TARGET INTERFACE 722 atoms in PREDICTION INTERFACE (projected) 365 atoms in TARGET INTERFACE RECEPTOR 365 atoms in PREDICTION INTERFACE RECEPTOR (projected) 926 atoms in TARGET LIGAND 926 atoms in PREDICTION LIGAND (projected) 1522 atoms in TARGET RECEPTOR 1522 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 44 matching residues out of a possible 45 with RMSD of 0.7012 The matching residues are: TARGET VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A VMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE PREDICTION VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A LYS 106A ASN 107A TYR 110A ILE 124A ARG 125A PRO 144A GLU 145A PRO 156A THR 157A GLY 158A GLU 159A VMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 1.0111 The matching residues are: TARGET GLY 10A TRP 11A GLU 12A ILE 13A ILE 14A THR 15A THR 16A ASP 17A GLU 18A GLN 19A GLY 20A ASN 21A ILE 22A THR 37A GLU 38A HIS 39A TYR 40A LEU 41A LYS 42A ARG 43A SER 44A SER 45A ASP 46A GLY 47A ILE 48A LYS 49A LEU 50A GLY 51A ARG 52A GLY 53A ASP 54A SER 55A VAL 56A VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A VAL 68A TYR 69A MET 70A ILE 71A GLN 72A GLU 73A LEU 74A ARG 75A LEU 76A ASN 77A ASN 81A VAL 82A VAL 83A GLU 84A LEU 85A TRP 86A ALA 87A LEU 88A THR 89A TYR 90A LEU 91A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A TYR 102A ARG 103A GLN 104A PHE 105A ASN 106A ASP 108A ALA 109A ASN 110A LEU 112A ASN 113A ARG 114A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A ASN 128A LYS 129A ASN 130A GLU 131A LEU 132A TYR 133A LEU 134A THR 135A ALA 136A GLU 137A LEU 138A ALA 139A GLU 140A LEU 141A GLN 142A LEU 143A PHE 144A ASN 145A PHE 146A ILE 147A ARG 148A VAL 149A ALA 150A ASN 151A VAL 152A MET 153A ASP 154A GLY 155A SER 156A LYS 157A TRP 158A GLU 159A VAL 160A LEU 161A LYS 162A GLY 163A ASN 164A VAL 165A ASP 166A PRO 167A GLU 168A ARG 169A ASP 170A PHE 171A THR 172A VAL 173A ARG 174A TYR 175A ILE 176A CYS 177A GLU 178A PRO 179A THR 180A GLY 181A GLU 182A LYS 183A PHE 184A VAL 185A ASP 186A ILE 187A ASN 188A ILE 189A GLU 190A ASP 191A VAL 192A LYS 193A ALA 194A TYR 195A ILE 196A LYS 197A LYS 198A VAL 199A GLU 200A PRO 201A ARG 202A GLU 203A ALA 204A GLN 205A GLU 206A TYR 207A LEU 208A LYS 209A ASP 210A LEU 211A THR 212A LEU 213A PRO 214A GWEIITTDEQGNITEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNNVVELWALTYLRWFEVNPLAHYRQFNDANLNRLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP PREDICTION GLY 1A TRP 2A GLU 3A ILE 4A ILE 5A THR 6A THR 7A ASP 8A GLU 9A GLN 10A GLY 11A ASN 12A ILE 13A THR 14A GLU 15A HIS 16A TYR 17A LEU 18A LYS 19A ARG 20A SER 21A SER 22A ASP 23A GLY 24A ILE 25A LYS 26A LEU 27A GLY 28A ARG 29A GLY 30A ASP 31A SER 32A VAL 33A VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A VAL 45A TYR 46A MET 47A ILE 48A GLN 49A GLU 50A LEU 51A ARG 52A LEU 53A ASN 54A ASN 58A VAL 59A VAL 60A GLU 61A LEU 62A TRP 63A ALA 64A LEU 65A THR 66A TYR 67A LEU 68A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A TYR 79A ARG 80A GLN 81A PHE 82A ASN 83A ASP 85A ALA 86A ASN 87A LEU 89A ASN 90A ARG 91A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A ASN 105A LYS 106A ASN 107A GLU 108A LEU 109A TYR 110A LEU 111A THR 112A ALA 113A GLU 114A LEU 115A ALA 116A GLU 117A LEU 118A GLN 119A LEU 120A PHE 121A ASN 122A PHE 123A ILE 124A ARG 125A VAL 126A ALA 127A ASN 128A VAL 129A MET 130A ASP 131A GLY 132A SER 133A LYS 134A TRP 135A GLU 136A VAL 137A LEU 138A LYS 139A GLY 140A ASN 141A VAL 142A ASP 143A PRO 144A GLU 145A ARG 146A ASP 147A PHE 148A THR 149A VAL 150A ARG 151A TYR 152A ILE 153A CYS 154A GLU 155A PRO 156A THR 157A GLY 158A GLU 159A LYS 160A PHE 161A VAL 162A ASP 163A ILE 164A ASN 165A ILE 166A GLU 167A ASP 168A VAL 169A LYS 170A ALA 171A TYR 172A ILE 173A LYS 174A LYS 175A VAL 176A GLU 177A PRO 178A ARG 179A GLU 180A ALA 181A GLN 182A GLU 183A TYR 184A LEU 185A LYS 186A ASP 187A LEU 188A THR 189A LEU 190A PRO 191A GWEIITTDEQGNITEHYLKRSSDGIKLGRGDSVVMHNEAAGTYSVYMIQELRLNNVVELWALTYLRWFEVNPLAHYRQFNDANLNRLNYYNKLFSETANKNELYLTAELAELQLFNFIRVANVMDGSKWEVLKGNVDPERDFTVRYICEPTGEKFVDINIEDVKAYIKKVEPREAQEYLKDLTLP -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 112 target and 112 prediction residues TARGET LIGAND AVG COORDINATES: 20.4732 -20.4308 -11.4212 PREDICTION LIGAND AVG COORDINATES: 2.3470 9.7501 22.7659 DISTANCE = 49.0734 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: 63 residues out of a possible 43 overlap with TARGET GLU 5B TYR 6B SER 8B PRO 9B ARG 10B PHE 11B VAL 13B ALA 14B ASP 15B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B LYS 25B PRO 26B ILE 27B ASN 28B PRO 32B ARG 33B LEU 35B THR 36B LEU 37B LEU 38B LYS 39B ASP 40B HIS 41B ARG 43B MET 45B ILE 46B ASP 47B MET 49B ASN 50B LEU 71B PHE 74B GLN 77B ASP 116B EYSPRFVADDLAEEKPINPRLTLLKDHRMIDMNLFQD -------------------------------------------------------------------------------- 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 112 common out of 125 LIGAND residues L_RMSD = 53.9853 -------------------------------------------------------------------------------- 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) = 143.9440 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 722 atoms in TARGET INTERFACE 722 atoms in PREDICTION INTERFACE (projected) 365 atoms in TARGET INTERFACE RECEPTOR 365 atoms in PREDICTION INTERFACE RECEPTOR (projected) 926 atoms in TARGET LIGAND 926 atoms in PREDICTION LIGAND (projected) 1522 atoms in TARGET RECEPTOR 1522 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 28 residues out of a possible 87 overlap with TARGET GLU 5B TYR 6B SER 8B PRO 9B ARG 10B PHE 11B VAL 13B ALA 14B ASP 15B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B LYS 25B PRO 26B ILE 27B ASN 28B PRO 32B ARG 33B LEU 35B THR 36B LEU 37B LEU 38B LYS 39B ASP 40B HIS 41B ARG 43B MET 45B ILE 46B ASP 47B MET 49B ASN 50B LEU 71B PHE 74B GLN 77B ASP 116B ASN 37A GLU 38A ALA 39A THR 42A TYR 43A SER 44A VAL 45A TYR 46A MET 47A PHE 71A GLU 72A ASN 74A LEU 76A ALA 77A HIS 78A TYR 79A ARG 80A TYR 96A ASN 97A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ASN 105A LYS 106A ASN 107A GLU 108A LEU 109A TYR 110A ALA 113A ASN 128A VAL 129A ASP 147A PHE 148A LYS 160A PHE 161A VAL 162A EYSPRFVADDLAEEKPINPRLTLLKDHRMIDMNLFQDNEATYSVYMFENLAHYRYNLFSETNKNELYANVDFKFV -------------------------------------------------------------------------------- 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 28 matching residues out of a possible 87 with RMSD of 20.0646 The matching residues are: TARGET GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKLVMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE PREDICTION GLU 4B GLU 5B TYR 6B VAL 7B SER 8B PRO 9B ARG 10B PHE 11B LEU 12B VAL 13B ALA 14B ILE 19B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B LYS 25B PRO 26B ILE 27B ASP 31B PRO 32B ARG 33B LEU 34B LEU 35B THR 36B LEU 37B LEU 38B LYS 39B ASP 40B HIS 41B GLN 42B ARG 43B ALA 44B MET 45B ILE 46B GLN 48B MET 49B THR 70B LYS 73B PHE 74B LYS 76B LEU 105B VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A LYS 106A ASN 107A TYR 110A ILE 124A ARG 125A PRO 144A GLU 145A PRO 156A THR 157A GLY 158A GLU 159A EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKLVMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE -------------------------------------------------------------------------------- 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 87 common out of 88 INTERFACE residues I_RMSD = 20.0646 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2699 atoms CALPHA contains 320 atoms BACKBONE contains 1346 atoms LIGAND contains 926 atoms RECEPTOR contains 1528 atoms INTERFACE contains 722 atoms INTERFACE LIGAND contains 357 atoms INTERFACE RECEPTOR contains 365 atoms TARGET INTERFACE RECEPTOR residues are VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A VMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE TARGET INTERFACE LIGAND residues are GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKL -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 722 atoms in TARGET INTERFACE 722 atoms in PREDICTION INTERFACE (projected) 365 atoms in TARGET INTERFACE RECEPTOR 365 atoms in PREDICTION INTERFACE RECEPTOR (projected) 926 atoms in TARGET LIGAND 926 atoms in PREDICTION LIGAND (projected) 1522 atoms in TARGET RECEPTOR 1522 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 87 matching residues out of a possible 87 with RMSD of 21.6571 The matching residues are: TARGET GLU 487B GLU 488B TYR 489B VAL 490B SER 491B PRO 492B ARG 493B PHE 494B LEU 495B VAL 496B ALA 497B ILE 502B ASP 503B LEU 504B ALA 505B GLU 506B GLU 507B LYS 508B PRO 509B ILE 510B ASP 514B PRO 515B ARG 516B LEU 517B LEU 518B THR 519B LEU 520B LEU 521B LYS 522B ASP 523B HIS 524B GLN 525B ARG 526B ALA 527B MET 528B ILE 529B GLN 531B MET 532B THR 553B LYS 556B PHE 557B LYS 559B LEU 599B VAL 57A MET 58A HIS 59A ASN 60A GLU 61A ALA 62A ALA 63A GLY 64A THR 65A TYR 66A SER 67A ARG 92A TRP 93A PHE 94A GLU 95A VAL 96A ASN 97A PRO 98A LEU 99A ALA 100A HIS 101A LEU 116A ASN 117A TYR 118A TYR 119A ASN 120A LYS 121A LEU 122A PHE 123A SER 124A GLU 125A THR 126A ALA 127A LYS 129A ASN 130A TYR 133A ILE 147A ARG 148A PRO 167A GLU 168A PRO 179A THR 180A GLY 181A GLU 182A EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKLVMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE PREDICTION GLU 4B GLU 5B TYR 6B VAL 7B SER 8B PRO 9B ARG 10B PHE 11B LEU 12B VAL 13B ALA 14B ILE 19B ASP 20B LEU 21B ALA 22B GLU 23B GLU 24B LYS 25B PRO 26B ILE 27B ASP 31B PRO 32B ARG 33B LEU 34B LEU 35B THR 36B LEU 37B LEU 38B LYS 39B ASP 40B HIS 41B GLN 42B ARG 43B ALA 44B MET 45B ILE 46B GLN 48B MET 49B THR 70B LYS 73B PHE 74B LYS 76B LEU 105B VAL 34A MET 35A HIS 36A ASN 37A GLU 38A ALA 39A ALA 40A GLY 41A THR 42A TYR 43A SER 44A ARG 69A TRP 70A PHE 71A GLU 72A VAL 73A ASN 74A PRO 75A LEU 76A ALA 77A HIS 78A LEU 93A ASN 94A TYR 95A TYR 96A ASN 97A LYS 98A LEU 99A PHE 100A SER 101A GLU 102A THR 103A ALA 104A LYS 106A ASN 107A TYR 110A ILE 124A ARG 125A PRO 144A GLU 145A PRO 156A THR 157A GLY 158A GLU 159A EEYVSPRFLVAIDLAEEKPIDPRLLTLLKDHQRAMIQMTKFKLVMHNEAAGTYSRWFEVNPLAHLNYYNKLFSETAKNYIRPEPTGE -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 87 common out of 88 SIDE-CHAIN residues S_RMSD = 21.6571 -------------------------------------------------------------------------------- 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 = 53.9853 irmsdbb = 20.0646 classification = incorrect