-------------------------------------------------------------------------------- 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 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1403 atoms RECEPTOR contains 1880 atoms INTERFACE contains 1044 atoms INTERFACE LIGAND contains 442 atoms INTERFACE RECEPTOR contains 602 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP TARGET INTERFACE LIGAND residues are ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C ALA 181C DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPA -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B Renamed to : A B Matching the following chains: LIGAND: Target: C Prediction: A RECEPTOR: Target: A Prediction: B Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 T C: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA P A: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP- RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 T A: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR P B: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAAT- Alternative match returns: "ACBA" -------------------------------------------------------------------------------- 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: ................DAN.Y...........LTMAPGHGRHCPLFVS.D.N.QHDGFPVR.T..................ISFRAYTTCLQSTEW..............TGPVK.............................................A.F..............APPA T C: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA C C: -DPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP- S C: .................ANYYVLSANR.HGGGLTMA.......PLFVSQDPNGQHDGFPVRITP........IIRLSTDVRISF........STEWHI.........HVITG.......SGRENAFRIEK.......EYKLMSC...CQDLGVF........FLGAT..YHVVVFKK.... I A: .............................VLDTG..............FVPGE....DGNGHGTHV.........................KVLGASGSGSVSSIA..L...........NLSLGSPSPSATLEQAV..........VAASGNSGA.SISYPARY....AVGA........SFSQ..........G......YP......LNGTSMATP.................................................. T A: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR C A: --SVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSL------------------ S A: .QSVPWGISRVQAPAAH..GLTGSGVKVAVLDTGISTHPDLNIRGGASF...EPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGA.....VSSIAQGLEWAGNNGMHVANLSL....PSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGAT...............LDIVAPGVNVQSTYPGSTYASL.GTSMATPHVAGAAALVKQKN.SWSNVQIRNHLKNTATSL.STNLYGSGLVNAEAAT. -------------------------------------------------------------------------------- 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 A with TARGET CHAIN C: 100.00 % RECEPTOR PREDICTION CHAIN B with TARGET CHAIN A: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 3266 atoms CALPHA contains 448 atoms BACKBONE contains 1792 atoms LIGAND contains 1398 atoms RECEPTOR contains 1868 atoms INTERFACE contains 1045 atoms INTERFACE LIGAND contains 436 atoms INTERFACE RECEPTOR contains 609 atoms PREDICTION INTERFACE RECEPTOR residues are TRP 6B LEU 31B ASP 32B THR 33B GLY 34B SER 36B THR 37B HIS 38B GLU 53B GLN 57B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B SER 97B GLY 98B SER 99B GLY 100B SER 101B VAL 102B SER 103B SER 104B ILE 105B ASN 121B LEU 122B SER 123B LEU 124B GLY 125B SER 126B PRO 127B SER 128B PRO 129B SER 130B LEU 133B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B GLY 157B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B VAL 171B GLN 176B SER 182B PHE 183B SER 184B GLN 185B GLY 196B VAL 197B ASN 198B VAL 199B GLN 200B SER 201B THR 202B TYR 203B PRO 204B GLY 205B SER 206B THR 207B TYR 208B ALA 209B SER 210B LEU 211B ASN 212B GLY 213B THR 214B SER 215B MET 216B THR 218B WLDTGSTHEQDGNGHGTHVKVLGASGSGSVSSINLSLGSPSPSLAASGNSGAGSISYPARVQSFSQGVNVQSTYPGSTYASLNGTSMT PREDICTION INTERFACE LIGAND residues are ASN 19A TYR 20A TYR 21A GLY 32A LEU 33A THR 34A MET 35A ALA 36A PRO 37A GLY 38A HIS 39A GLY 40A ARG 41A HIS 42A CYS 43A PRO 44A LEU 45A PHE 46A GLN 49A ASP 50A PRO 51A ASN 52A GLY 53A GLN 54A HIS 55A ASP 56A GLY 57A PHE 58A PRO 59A VAL 60A ARG 61A SER 83A PHE 84A ARG 85A ALA 86A TYR 87A THR 88A THR 89A CYS 90A LEU 91A GLN 92A SER 93A THR 94A GLU 95A THR 111A GLY 112A PRO 113A LEU 157A GLY 159A GLY 160A ALA 161A PHE 163A LYS 176A LYS 177A ALA 178A PRO 179A PRO 180A NYYGLTMAPGHGRHCPLFQDPNGQHDGFPVRSFRAYTTCLQSTETGPLGGAFKKAPP -------------------------------------------------------------------------------- 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 ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPVLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP PROJECTED INTERFACE residues for PREDICTION ASP 17A ALA 18A ASN 19A TYR 21A LEU 33A THR 34A MET 35A ALA 36A PRO 37A GLY 38A HIS 39A GLY 40A ARG 41A HIS 42A CYS 43A PRO 44A LEU 45A PHE 46A VAL 47A SER 48A ASP 50A ASN 52A GLN 54A HIS 55A ASP 56A GLY 57A PHE 58A PRO 59A VAL 60A ARG 61A THR 63A ILE 82A SER 83A PHE 84A ARG 85A ALA 86A TYR 87A THR 88A THR 89A CYS 90A LEU 91A GLN 92A SER 93A THR 94A GLU 95A TRP 96A THR 111A GLY 112A PRO 113A VAL 114A LYS 115A ALA 161A PHE 163A ALA 178A PRO 179A PRO 180A VAL 30B LEU 31B ASP 32B THR 33B GLY 34B PHE 49B VAL 50B PRO 51B GLY 52B GLU 53B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B SER 97B GLY 98B SER 99B GLY 100B SER 101B VAL 102B SER 103B SER 104B ILE 105B ALA 106B LEU 109B ASN 121B LEU 122B SER 123B LEU 124B GLY 125B SER 126B PRO 127B SER 128B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 170B VAL 171B GLY 172B ALA 173B SER 182B PHE 183B SER 184B GLN 185B GLY 196B TYR 203B PRO 204B LEU 211B ASN 212B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPVLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP -------------------------------------------------------------------------------- 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 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP PROJECTED RECEPTOR INTERFACE residues for PREDICTION VAL 30B LEU 31B ASP 32B THR 33B GLY 34B PHE 49B VAL 50B PRO 51B GLY 52B GLU 53B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B SER 97B GLY 98B SER 99B GLY 100B SER 101B VAL 102B SER 103B SER 104B ILE 105B ALA 106B LEU 109B ASN 121B LEU 122B SER 123B LEU 124B GLY 125B SER 126B PRO 127B SER 128B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 170B VAL 171B GLY 172B ALA 173B SER 182B PHE 183B SER 184B GLN 185B GLY 196B TYR 203B PRO 204B LEU 211B ASN 212B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET ALA 1C ASP 2C PRO 3C PRO 4C PRO 5C VAL 6C HIS 7C ASP 8C THR 9C ASP 10C GLY 11C HIS 12C GLU 13C LEU 14C ARG 15C ALA 16C ASP 17C ALA 18C ASN 19C TYR 20C TYR 21C VAL 22C LEU 23C SER 24C ALA 25C ASN 26C ARG 27C ALA 28C HIS 29C GLY 30C GLY 31C GLY 32C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C GLN 49C ASP 50C PRO 51C ASN 52C GLY 53C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C ILE 62C THR 63C PRO 64C TYR 65C GLY 66C VAL 67C ALA 68C PRO 69C SER 70C ASP 71C LYS 72C ILE 73C ILE 74C ARG 75C LEU 76C SER 77C THR 78C ASP 79C VAL 80C ARG 81C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C HIS 97C ILE 98C ASP 99C SER 100C GLU 101C LEU 102C ALA 103C ALA 104C GLY 105C ARG 106C ARG 107C HIS 108C VAL 109C ILE 110C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ASP 116C PRO 117C SER 118C PRO 119C SER 120C GLY 121C ARG 122C GLU 123C ASN 124C ALA 125C PHE 126C ARG 127C ILE 128C GLU 129C LYS 130C TYR 131C SER 132C GLY 133C ALA 134C GLU 135C VAL 136C HIS 137C GLU 138C TYR 139C LYS 140C LEU 141C MET 142C SER 143C CYS 144C GLY 145C ASP 146C TRP 147C CYS 148C GLN 149C ASP 150C LEU 151C GLY 152C VAL 153C PHE 154C ARG 155C ASP 156C LEU 157C LYS 158C GLY 159C GLY 160C ALA 161C TRP 162C PHE 163C LEU 164C GLY 165C ALA 166C THR 167C GLU 168C PRO 169C TYR 170C HIS 171C VAL 172C VAL 173C VAL 174C PHE 175C LYS 176C LYS 177C ALA 178C PRO 179C PRO 180C ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP PROJECTED LIGAND residues for PREDICTION ALA 1A ASP 2A PRO 3A PRO 4A PRO 5A VAL 6A HIS 7A ASP 8A THR 9A ASP 10A GLY 11A HIS 12A GLU 13A LEU 14A ARG 15A ALA 16A ASP 17A ALA 18A ASN 19A TYR 20A TYR 21A VAL 22A LEU 23A SER 24A ALA 25A ASN 26A ARG 27A ALA 28A HIS 29A GLY 30A GLY 31A GLY 32A LEU 33A THR 34A MET 35A ALA 36A PRO 37A GLY 38A HIS 39A GLY 40A ARG 41A HIS 42A CYS 43A PRO 44A LEU 45A PHE 46A VAL 47A SER 48A GLN 49A ASP 50A PRO 51A ASN 52A GLY 53A GLN 54A HIS 55A ASP 56A GLY 57A PHE 58A PRO 59A VAL 60A ARG 61A ILE 62A THR 63A PRO 64A TYR 65A GLY 66A VAL 67A ALA 68A PRO 69A SER 70A ASP 71A LYS 72A ILE 73A ILE 74A ARG 75A LEU 76A SER 77A THR 78A ASP 79A VAL 80A ARG 81A ILE 82A SER 83A PHE 84A ARG 85A ALA 86A TYR 87A THR 88A THR 89A CYS 90A LEU 91A GLN 92A SER 93A THR 94A GLU 95A TRP 96A HIS 97A ILE 98A ASP 99A SER 100A GLU 101A LEU 102A ALA 103A ALA 104A GLY 105A ARG 106A ARG 107A HIS 108A VAL 109A ILE 110A THR 111A GLY 112A PRO 113A VAL 114A LYS 115A ASP 116A PRO 117A SER 118A PRO 119A SER 120A GLY 121A ARG 122A GLU 123A ASN 124A ALA 125A PHE 126A ARG 127A ILE 128A GLU 129A LYS 130A TYR 131A SER 132A GLY 133A ALA 134A GLU 135A VAL 136A HIS 137A GLU 138A TYR 139A LYS 140A LEU 141A MET 142A SER 143A CYS 144A GLY 145A ASP 146A TRP 147A CYS 148A GLN 149A ASP 150A LEU 151A GLY 152A VAL 153A PHE 154A ARG 155A ASP 156A LEU 157A LYS 158A GLY 159A GLY 160A ALA 161A TRP 162A PHE 163A LEU 164A GLY 165A ALA 166A THR 167A GLU 168A PRO 169A TYR 170A HIS 171A VAL 172A VAL 173A VAL 174A PHE 175A LYS 176A LYS 177A ALA 178A PRO 179A PRO 180A ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A SER 9A ARG 10A VAL 11A GLN 12A ALA 13A PRO 14A ALA 15A ALA 16A HIS 17A ASN 18A ARG 19A GLY 20A LEU 21A THR 22A GLY 23A SER 24A GLY 25A VAL 26A LYS 27A VAL 28A ALA 29A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A ILE 35A SER 36A THR 38A HIS 39A PRO 40A ASP 41A LEU 42A ASN 43A ILE 44A ARG 45A GLY 46A GLY 47A ALA 48A SER 49A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A PRO 55A SER 56A THR 57A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A ALA 69A GLY 70A THR 71A ILE 72A ALA 73A ALA 74A LEU 75A ASN 76A ASN 77A SER 78A ILE 79A GLY 80A VAL 81A LEU 82A GLY 83A VAL 84A ALA 85A PRO 86A SER 87A ALA 88A GLU 89A LEU 90A TYR 91A ALA 92A VAL 93A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A GLN 109A GLY 110A LEU 111A GLU 112A TRP 113A ALA 114A GLY 115A ASN 116A ASN 117A GLY 118A MET 119A HIS 120A VAL 121A ALA 122A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A ASN 140A SER 141A ALA 142A THR 143A SER 144A ARG 145A GLY 146A VAL 147A LEU 148A VAL 149A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A GLY 159A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 172A ASN 173A ALA 174A MET 175A ALA 176A VAL 177A GLY 178A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 184A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A TYR 192A GLY 193A ALA 194A GLY 195A LEU 196A ASP 197A ILE 198A VAL 199A ALA 200A PRO 201A GLY 202A VAL 203A ASN 204A VAL 205A GLN 206A SER 207A THR 208A TYR 209A PRO 210A GLY 211A SER 212A THR 213A TYR 214A ALA 215A SER 216A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A HIS 226A VAL 227A ALA 228A GLY 229A ALA 230A ALA 231A ALA 232A LEU 233A VAL 234A LYS 235A GLN 236A LYS 237A ASN 238A PRO 239A SER 240A TRP 241A SER 242A ASN 243A VAL 244A GLN 245A ILE 246A ARG 247A ASN 248A HIS 249A LEU 250A LYS 251A ASN 252A THR 253A ALA 254A THR 255A SER 256A LEU 257A GLY 258A SER 259A THR 260A ASN 261A LEU 262A TYR 263A GLY 264A SER 265A GLY 266A LEU 267A VAL 268A ASN 269A ALA 270A GLU 271A ALA 272A ALA 273A THR 274A AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAAT PROJECTED RECEPTOR residues for PREDICTION ALA 1B GLN 2B SER 3B VAL 4B PRO 5B TRP 6B GLY 7B ILE 8B SER 9B ARG 10B VAL 11B GLN 12B ALA 13B PRO 14B ALA 15B ALA 16B HIS 17B ASN 18B ARG 19B GLY 20B LEU 21B THR 22B GLY 23B SER 24B GLY 25B VAL 26B LYS 27B VAL 28B ALA 29B VAL 30B LEU 31B ASP 32B THR 33B GLY 34B ILE 35B SER 36B THR 37B HIS 38B PRO 39B ASP 40B LEU 41B ASN 42B ILE 43B ARG 44B GLY 45B GLY 46B ALA 47B SER 48B PHE 49B VAL 50B PRO 51B GLY 52B GLU 53B PRO 54B SER 55B THR 56B GLN 57B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B ALA 67B GLY 68B THR 69B ILE 70B ALA 71B ALA 72B LEU 73B ASN 74B ASN 75B SER 76B ILE 77B GLY 78B VAL 79B LEU 80B GLY 81B VAL 82B ALA 83B PRO 84B SER 85B ALA 86B GLU 87B LEU 88B TYR 89B ALA 90B VAL 91B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B SER 97B GLY 98B SER 99B GLY 100B SER 101B VAL 102B SER 103B SER 104B ILE 105B ALA 106B GLN 107B GLY 108B LEU 109B GLU 110B TRP 111B ALA 112B GLY 113B ASN 114B ASN 115B GLY 116B MET 117B HIS 118B VAL 119B ALA 120B ASN 121B LEU 122B SER 123B LEU 124B GLY 125B SER 126B PRO 127B SER 128B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B ASN 138B SER 139B ALA 140B THR 141B SER 142B ARG 143B GLY 144B VAL 145B LEU 146B VAL 147B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B GLY 157B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 166B ASN 167B ALA 168B MET 169B ALA 170B VAL 171B GLY 172B ALA 173B THR 174B ASP 175B GLN 176B ASN 177B ASN 178B ASN 179B ARG 180B ALA 181B SER 182B PHE 183B SER 184B GLN 185B TYR 186B GLY 187B ALA 188B GLY 189B LEU 190B ASP 191B ILE 192B VAL 193B ALA 194B PRO 195B GLY 196B VAL 197B ASN 198B VAL 199B GLN 200B SER 201B THR 202B TYR 203B PRO 204B GLY 205B SER 206B THR 207B TYR 208B ALA 209B SER 210B LEU 211B ASN 212B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B HIS 220B VAL 221B ALA 222B GLY 223B ALA 224B ALA 225B ALA 226B LEU 227B VAL 228B LYS 229B GLN 230B LYS 231B ASN 232B PRO 233B SER 234B TRP 235B SER 236B ASN 237B VAL 238B GLN 239B ILE 240B ARG 241B ASN 242B HIS 243B LEU 244B LYS 245B ASN 246B THR 247B ALA 248B THR 249B SER 250B LEU 251B GLY 252B SER 253B THR 254B ASN 255B LEU 256B TYR 257B GLY 258B SER 259B GLY 260B LEU 261B VAL 262B ASN 263B ALA 264B GLU 265B ALA 266B ALA 267B THR 268B AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAAT -------------------------------------------------------------------------------- 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: 58 Number of Clashes: 7 TARGET NATIVE CONTACTS: 82 PREDICTION NO CONTACTS: 58 of which native: 11 and non-native: 47 f(nat) = 0.1341 f(nonnat) = 0.8103 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 56 PREDICTION INTERFACE RESIDUES: 57 of which native: 47 and non-native: 10 p(IR) = 0.8393 p(OP) = 0.1754 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 89 PREDICTION INTERFACE RESIDUES: 88 of which native: 69 and non-native: 19 p(IR) = 0.7753 p(OP) = 0.2159 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8722.80 RECEPTOR ASA: 9211.90 COMPLEX ASA: 16286.40 IA = 1648.30 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 34C MET 35C ALA 36C PRO 37C HIS 42C LEU 45C HIS 55C PHE 58C PRO 59C ARG 61C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C PRO 113C ALA 181C THR 33A PRO 52A GLY 53A ASN 62A HIS 64A LEU 96A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A ILE 107A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A THR 134A LEU 135A ALA 152A GLY 154A ASN 155A SER 156A SER 166A TYR 167A PRO 168A GLN 191A TYR 209A THR 220A SER 221A TMAPHLHFPRSFRAYTTCLQSTPATPGNHLASGSGSVSISLGSPSPSTLAGNSSYPQYTS PREDICTION ASN 19A TYR 21A PRO 37A HIS 42A CYS 43A ASP 50A ASN 52A HIS 55A GLY 57A PHE 58A PRO 59A PHE 84A ARG 85A ALA 86A TYR 87A THR 88A THR 89A CYS 90A LEU 91A GLN 92A SER 93A THR 94A PRO 179A PRO 180A THR 33B GLY 59B ASN 60B HIS 62B LEU 94B ALA 96B SER 97B GLY 98B SER 99B GLY 100B VAL 102B ILE 105B SER 123B LEU 124B GLY 125B SER 126B PRO 127B GLY 152B ASN 153B SER 154B ALA 156B SER 160B PHE 183B GLN 185B ASN 198B TYR 203B PRO 204B GLY 205B THR 207B ALA 209B SER 210B LEU 211B ASN 212B THR 214B SER 215B NYPHCDNHGFPFRAYTTCLQSTPPTGNHLASGSGVISLGSPGNSASFQNYPGTASLNTS TARGET residue composition PRO 7 GLY 5 ALA 5 VAL 1 LEU 5 ILE 1 MET 1 PHE 2 TYR 3 TRP 0 HIS 3 CYS 1 SER 13 THR 7 ASN 2 GLN 2 ASP 0 GLU 0 LYS 0 ARG 2 UNK 0 non-polar 27 (45.0%) polar 28 (46.7%) charged 5 ( 8.3%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 6 GLY 7 ALA 4 VAL 1 LEU 4 ILE 1 MET 0 PHE 3 TYR 3 TRP 0 HIS 3 CYS 2 SER 9 THR 6 ASN 6 GLN 2 ASP 1 GLU 0 LYS 0 ARG 1 UNK 0 non-polar 26 (44.1%) polar 28 (47.5%) charged 5 ( 8.5%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 24 PREDICTION LIGAND INTERFACE RESIDUES: 24 of which native: 16 and non-native: 8 f(IR)_L = 0.6667 f(OP)_L = 0.3333 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 36 PREDICTION RECEPTOR INTERFACE RESIDUES: 35 of which native: 24 and non-native: 11 f(IR)_R = 0.6667 f(OP)_R = 0.3143 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1393 atoms RECEPTOR contains 1741 atoms INTERFACE contains 1039 atoms INTERFACE LIGAND contains 437 atoms INTERFACE RECEPTOR contains 602 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP TARGET INTERFACE LIGAND residues are ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPP -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1039 atoms in TARGET INTERFACE 1039 atoms in PREDICTION INTERFACE (projected) 602 atoms in TARGET INTERFACE RECEPTOR 602 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 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: 69 residues out of a possible 89 overlap with TARGET LEU 31B ASP 32B THR 33B GLY 34B GLU 53B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B SER 97B GLY 98B SER 99B GLY 100B SER 101B VAL 102B SER 103B SER 104B ILE 105B ASN 121B LEU 122B SER 123B LEU 124B GLY 125B SER 126B PRO 127B SER 128B PRO 129B SER 130B LEU 133B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B VAL 171B SER 182B PHE 183B SER 184B GLN 185B GLY 196B TYR 203B PRO 204B LEU 211B ASN 212B GLY 213B THR 214B SER 215B MET 216B THR 218B LDTGEDGNGHGTHVKVLGASGSGSVSSINLSLGSPSPSLAASGNSGASISYPARVSFSQGYPLNGTSMT -------------------------------------------------------------------------------- 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 100 common out of 181 LIGAND residues M_RMSD(L) = 0.4397 -------------------------------------------------------------------------------- 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 218 common out of 269 RECEPTOR residues M_RMSD(R) = 0.2553 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 794 atoms RECEPTOR contains 1526 atoms INTERFACE contains 760 atoms INTERFACE LIGAND contains 265 atoms INTERFACE RECEPTOR contains 495 atoms TARGET INTERFACE LIGAND residues are ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGF TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 760 atoms in TARGET INTERFACE 760 atoms in PREDICTION INTERFACE (projected) 495 atoms in TARGET INTERFACE RECEPTOR 495 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 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 72 matching residues out of a possible 89 with RMSD of 0.2771 The matching residues are: TARGET VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP PREDICTION VAL 30B LEU 31B ASP 32B THR 33B GLY 34B PHE 49B GLU 53B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B VAL 102B SER 103B SER 104B ILE 105B ALA 106B LEU 109B ASN 121B LEU 122B SER 123B LEU 124B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 170B VAL 171B GLY 172B ALA 173B GLY 196B TYR 203B PRO 204B LEU 211B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2553 The matching residues are: TARGET SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A SER 9A ARG 10A VAL 11A GLN 12A ALA 13A PRO 14A ALA 15A ALA 16A HIS 17A GLY 20A LEU 21A THR 22A GLY 23A SER 24A GLY 25A VAL 26A LYS 27A VAL 28A ALA 29A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A ILE 35A SER 36A THR 38A HIS 39A PRO 40A ASP 41A LEU 42A ASN 43A ILE 44A ARG 45A GLY 46A GLY 47A ALA 48A SER 49A PHE 50A GLU 54A PRO 55A SER 56A THR 57A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A ALA 69A GLY 70A THR 71A ILE 72A ALA 73A ALA 74A LEU 75A ASN 76A ASN 77A SER 78A ILE 79A GLY 80A VAL 81A LEU 82A GLY 83A VAL 84A ALA 85A PRO 86A SER 87A ALA 88A GLU 89A LEU 90A TYR 91A ALA 92A VAL 93A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A GLN 109A GLY 110A LEU 111A GLU 112A TRP 113A ALA 114A GLY 115A ASN 116A ASN 117A GLY 118A MET 119A HIS 120A VAL 121A ALA 122A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A ASN 140A SER 141A ALA 142A THR 143A SER 144A ARG 145A GLY 146A VAL 147A LEU 148A VAL 149A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A GLY 159A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 172A ASN 173A ALA 174A MET 175A ALA 176A VAL 177A GLY 178A ALA 179A THR 180A LEU 196A ASP 197A ILE 198A VAL 199A ALA 200A PRO 201A GLY 202A VAL 203A ASN 204A VAL 205A GLN 206A SER 207A THR 208A TYR 209A PRO 210A GLY 211A SER 212A THR 213A TYR 214A ALA 215A SER 216A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A HIS 226A VAL 227A ALA 228A GLY 229A ALA 230A ALA 231A ALA 232A LEU 233A VAL 234A LYS 235A GLN 236A LYS 237A ASN 238A SER 240A TRP 241A SER 242A ASN 243A VAL 244A GLN 245A ILE 246A ARG 247A ASN 248A HIS 249A LEU 250A LYS 251A ASN 252A THR 253A ALA 254A THR 255A SER 256A LEU 257A SVPWGISRVQAPAAHGLTGSGVKVAVLDTGISTHPDLNIRGGASFEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGAVSSIAQGLEWAGNNGMHVANLSLPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATLDIVAPGVNVQSTYPGSTYASLGTSMATPHVAGAAALVKQKNSWSNVQIRNHLKNTATSL PREDICTION SER 3B VAL 4B PRO 5B TRP 6B GLY 7B ILE 8B SER 9B ARG 10B VAL 11B GLN 12B ALA 13B PRO 14B ALA 15B ALA 16B HIS 17B GLY 20B LEU 21B THR 22B GLY 23B SER 24B GLY 25B VAL 26B LYS 27B VAL 28B ALA 29B VAL 30B LEU 31B ASP 32B THR 33B GLY 34B ILE 35B SER 36B THR 37B HIS 38B PRO 39B ASP 40B LEU 41B ASN 42B ILE 43B ARG 44B GLY 45B GLY 46B ALA 47B SER 48B PHE 49B GLU 53B PRO 54B SER 55B THR 56B GLN 57B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B ALA 67B GLY 68B THR 69B ILE 70B ALA 71B ALA 72B LEU 73B ASN 74B ASN 75B SER 76B ILE 77B GLY 78B VAL 79B LEU 80B GLY 81B VAL 82B ALA 83B PRO 84B SER 85B ALA 86B GLU 87B LEU 88B TYR 89B ALA 90B VAL 91B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B VAL 102B SER 103B SER 104B ILE 105B ALA 106B GLN 107B GLY 108B LEU 109B GLU 110B TRP 111B ALA 112B GLY 113B ASN 114B ASN 115B GLY 116B MET 117B HIS 118B VAL 119B ALA 120B ASN 121B LEU 122B SER 123B LEU 124B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B ASN 138B SER 139B ALA 140B THR 141B SER 142B ARG 143B GLY 144B VAL 145B LEU 146B VAL 147B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B GLY 157B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 166B ASN 167B ALA 168B MET 169B ALA 170B VAL 171B GLY 172B ALA 173B THR 174B LEU 190B ASP 191B ILE 192B VAL 193B ALA 194B PRO 195B GLY 196B VAL 197B ASN 198B VAL 199B GLN 200B SER 201B THR 202B TYR 203B PRO 204B GLY 205B SER 206B THR 207B TYR 208B ALA 209B SER 210B LEU 211B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B HIS 220B VAL 221B ALA 222B GLY 223B ALA 224B ALA 225B ALA 226B LEU 227B VAL 228B LYS 229B GLN 230B LYS 231B ASN 232B SER 234B TRP 235B SER 236B ASN 237B VAL 238B GLN 239B ILE 240B ARG 241B ASN 242B HIS 243B LEU 244B LYS 245B ASN 246B THR 247B ALA 248B THR 249B SER 250B LEU 251B SVPWGISRVQAPAAHGLTGSGVKVAVLDTGISTHPDLNIRGGASFEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGAVSSIAQGLEWAGNNGMHVANLSLPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATLDIVAPGVNVQSTYPGSTYASLGTSMATPHVAGAAALVKQKNSWSNVQIRNHLKNTATSL -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 100 target and 100 prediction residues TARGET LIGAND AVG COORDINATES: -12.1802 25.1751 -18.1257 PREDICTION LIGAND AVG COORDINATES: -14.8719 26.8069 5.2370 DISTANCE = 23.5738 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: 34 residues out of a possible 33 overlap with TARGET ILE 35B SER 48B PHE 49B ASP 58B HIS 62B HIS 65B VAL 66B THR 69B ALA 72B LEU 73B ASN 75B LYS 92B VAL 93B LEU 94B ILE 105B GLN 107B LEU 122B ALA 170B ISFDHHVTALNKVLIQLA -------------------------------------------------------------------------------- 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 100 common out of 181 LIGAND residues L_RMSD = 30.0584 -------------------------------------------------------------------------------- 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) = 132.7272 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 760 atoms in TARGET INTERFACE 760 atoms in PREDICTION INTERFACE (projected) 495 atoms in TARGET INTERFACE RECEPTOR 495 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 82 residues out of a possible 105 overlap with TARGET ILE 35B SER 48B PHE 49B ASP 58B HIS 62B HIS 65B VAL 66B THR 69B ALA 72B LEU 73B ASN 75B LYS 92B VAL 93B LEU 94B ILE 105B GLN 107B LEU 122B ALA 170B LEU 23A SER 24A ASN 26A HIS 39A HIS 42A PHE 46A VAL 47A SER 48A ASP 50A ASN 52A ASP 71A LYS 72A ILE 73A LEU 76A SER 77A THR 78A ASP 79A ARG 81A THR 89A CYS 90A LEU 91A GLN 92A GLU 95A TRP 96A HIS 97A ILE 98A ASP 99A SER 100A HIS 108A VAL 109A ILE 110A GLY 112A PRO 113A VAL 114A LYS 115A ASP 116A SER 118A PRO 119A GLY 121A ALA 125A PHE 126A MET 142A CYS 148A GLN 149A PHE 154A ASP 156A LEU 157A LYS 158A GLY 159A ISFDHHVTALNKVLIQLALSNHHFVSDNDKILSTDRTCLQEWHIDSHVIGPVKDSPGAFMCQFDLKG -------------------------------------------------------------------------------- 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 82 matching residues out of a possible 105 with RMSD of 10.4715 The matching residues are: TARGET ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP PREDICTION ALA 18A ASN 19A TYR 21A LEU 33A THR 34A MET 35A ALA 36A PRO 44A LEU 45A PHE 46A VAL 47A SER 48A ASP 50A ASN 52A GLN 54A HIS 55A ASP 56A GLY 57A PHE 58A PRO 59A VAL 60A ARG 61A THR 63A ILE 82A SER 83A PHE 84A SER 93A THR 94A GLU 95A TRP 96A THR 111A GLY 112A PHE 163A VAL 30B LEU 31B ASP 32B THR 33B GLY 34B PHE 49B GLU 53B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B VAL 102B SER 103B SER 104B ILE 105B ALA 106B LEU 109B ASN 121B LEU 122B SER 123B LEU 124B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 170B VAL 171B GLY 172B ALA 173B GLY 196B TYR 203B PRO 204B LEU 211B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP -------------------------------------------------------------------------------- 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 105 common out of 146 INTERFACE residues I_RMSD = 10.4715 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 794 atoms RECEPTOR contains 1526 atoms INTERFACE contains 760 atoms INTERFACE LIGAND contains 265 atoms INTERFACE RECEPTOR contains 495 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP TARGET INTERFACE LIGAND residues are ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGF -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 760 atoms in TARGET INTERFACE 760 atoms in PREDICTION INTERFACE (projected) 495 atoms in TARGET INTERFACE RECEPTOR 495 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 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 105 matching residues out of a possible 105 with RMSD of 11.7562 The matching residues are: TARGET ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP PREDICTION ALA 18A ASN 19A TYR 21A LEU 33A THR 34A MET 35A ALA 36A PRO 44A LEU 45A PHE 46A VAL 47A SER 48A ASP 50A ASN 52A GLN 54A HIS 55A ASP 56A GLY 57A PHE 58A PRO 59A VAL 60A ARG 61A THR 63A ILE 82A SER 83A PHE 84A SER 93A THR 94A GLU 95A TRP 96A THR 111A GLY 112A PHE 163A VAL 30B LEU 31B ASP 32B THR 33B GLY 34B PHE 49B GLU 53B ASP 58B GLY 59B ASN 60B GLY 61B HIS 62B GLY 63B THR 64B HIS 65B VAL 66B LYS 92B VAL 93B LEU 94B GLY 95B ALA 96B VAL 102B SER 103B SER 104B ILE 105B ALA 106B LEU 109B ASN 121B LEU 122B SER 123B LEU 124B PRO 129B SER 130B ALA 131B THR 132B LEU 133B GLU 134B GLN 135B ALA 136B VAL 137B VAL 148B ALA 149B ALA 150B SER 151B GLY 152B ASN 153B SER 154B GLY 155B ALA 156B SER 158B ILE 159B SER 160B TYR 161B PRO 162B ALA 163B ARG 164B TYR 165B ALA 170B VAL 171B GLY 172B ALA 173B GLY 196B TYR 203B PRO 204B LEU 211B GLY 213B THR 214B SER 215B MET 216B ALA 217B THR 218B PRO 219B ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 105 common out of 146 SIDE-CHAIN residues S_RMSD = 11.7562 -------------------------------------------------------------------------------- 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 = 0.1341 lrmsd = 30.0584 irmsdbb = 10.4715 classification = incorrect