-------------------------------------------------------------------------------- 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: R L Renamed to : R L Matching the following chains: LIGAND: Target: C Prediction: L RECEPTOR: Target: A Prediction: R 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 L: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA 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 R: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR Alternative match returns: "ACRL" -------------------------------------------------------------------------------- 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 L with TARGET CHAIN C: 100.00 % RECEPTOR PREDICTION CHAIN R 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 3282 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1403 atoms RECEPTOR contains 1879 atoms INTERFACE contains 1063 atoms INTERFACE LIGAND contains 448 atoms INTERFACE RECEPTOR contains 615 atoms PREDICTION INTERFACE RECEPTOR residues are VAL 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R VAL 51R PRO 52R GLY 53R GLU 54R PRO 55R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R SER 99R GLY 100R SER 101R GLY 102R SER 103R VAL 104R SER 105R SER 106R ILE 107R ALA 108R GLN 109R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R GLY 127R SER 128R PRO 129R SER 130R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 174R VAL 177R GLY 178R ALA 179R SER 188R PHE 189R SER 190R GLN 191R GLY 202R TYR 209R ALA 215R SER 216R LEU 217R ASN 218R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R VLDTGFVPGEPDGNGHGTHVKVLGASGSGSVSSIAQLNLSLGSPSPSATLEQAVAASGNSGASISYPARYAVGASFSQGYASLNGTSMATP PREDICTION INTERFACE LIGAND residues are ASN 19L TYR 21L LEU 33L THR 34L MET 35L ALA 36L PRO 37L GLY 38L GLY 40L ARG 41L HIS 42L CYS 43L PRO 44L LEU 45L PHE 46L VAL 47L SER 48L GLN 49L ASP 50L PRO 51L ASN 52L GLN 54L HIS 55L ASP 56L GLY 57L PHE 58L PRO 59L VAL 60L ARG 61L ARG 81L ILE 82L SER 83L PHE 84L ARG 85L ALA 86L TYR 87L THR 88L THR 89L CYS 90L LEU 91L GLN 92L SER 93L THR 94L GLU 95L TRP 96L THR 111L GLY 112L PRO 113L VAL 114L GLY 160L ALA 161L TRP 162L PHE 163L ALA 178L PRO 179L PRO 180L ALA 181L NYLTMAPGGRHCPLFVSQDPNQHDGFPVRRISFRAYTTCLQSTEWTGPVGAWFAPPA -------------------------------------------------------------------------------- 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 ALA 181C 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 DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPAVLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP PROJECTED INTERFACE residues for PREDICTION ASP 17L ALA 18L ASN 19L TYR 21L LEU 33L THR 34L MET 35L ALA 36L PRO 37L GLY 38L HIS 39L GLY 40L ARG 41L HIS 42L CYS 43L PRO 44L LEU 45L PHE 46L VAL 47L SER 48L ASP 50L ASN 52L GLN 54L HIS 55L ASP 56L GLY 57L PHE 58L PRO 59L VAL 60L ARG 61L THR 63L ILE 82L SER 83L PHE 84L ARG 85L ALA 86L TYR 87L THR 88L THR 89L CYS 90L LEU 91L GLN 92L SER 93L THR 94L GLU 95L TRP 96L THR 111L GLY 112L PRO 113L VAL 114L LYS 115L ALA 161L PHE 163L ALA 178L PRO 179L PRO 180L ALA 181L VAL 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R VAL 51R PRO 52R GLY 53R GLU 54R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R SER 99R GLY 100R SER 101R GLY 102R SER 103R VAL 104R SER 105R SER 106R ILE 107R ALA 108R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R GLY 127R SER 128R PRO 129R SER 130R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 176R VAL 177R GLY 178R ALA 179R SER 188R PHE 189R SER 190R GLN 191R GLY 202R TYR 209R PRO 210R LEU 217R ASN 218R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPAVLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP -------------------------------------------------------------------------------- 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 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R VAL 51R PRO 52R GLY 53R GLU 54R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R SER 99R GLY 100R SER 101R GLY 102R SER 103R VAL 104R SER 105R SER 106R ILE 107R ALA 108R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R GLY 127R SER 128R PRO 129R SER 130R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 176R VAL 177R GLY 178R ALA 179R SER 188R PHE 189R SER 190R GLN 191R GLY 202R TYR 209R PRO 210R LEU 217R ASN 218R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R 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 ALA 181C ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA PROJECTED LIGAND residues for PREDICTION ALA 1L ASP 2L PRO 3L PRO 4L PRO 5L VAL 6L HIS 7L ASP 8L THR 9L ASP 10L GLY 11L HIS 12L GLU 13L LEU 14L ARG 15L ALA 16L ASP 17L ALA 18L ASN 19L TYR 20L TYR 21L VAL 22L LEU 23L SER 24L ALA 25L ASN 26L ARG 27L ALA 28L HIS 29L GLY 30L GLY 31L GLY 32L LEU 33L THR 34L MET 35L ALA 36L PRO 37L GLY 38L HIS 39L GLY 40L ARG 41L HIS 42L CYS 43L PRO 44L LEU 45L PHE 46L VAL 47L SER 48L GLN 49L ASP 50L PRO 51L ASN 52L GLY 53L GLN 54L HIS 55L ASP 56L GLY 57L PHE 58L PRO 59L VAL 60L ARG 61L ILE 62L THR 63L PRO 64L TYR 65L GLY 66L VAL 67L ALA 68L PRO 69L SER 70L ASP 71L LYS 72L ILE 73L ILE 74L ARG 75L LEU 76L SER 77L THR 78L ASP 79L VAL 80L ARG 81L ILE 82L SER 83L PHE 84L ARG 85L ALA 86L TYR 87L THR 88L THR 89L CYS 90L LEU 91L GLN 92L SER 93L THR 94L GLU 95L TRP 96L HIS 97L ILE 98L ASP 99L SER 100L GLU 101L LEU 102L ALA 103L ALA 104L GLY 105L ARG 106L ARG 107L HIS 108L VAL 109L ILE 110L THR 111L GLY 112L PRO 113L VAL 114L LYS 115L ASP 116L PRO 117L SER 118L PRO 119L SER 120L GLY 121L ARG 122L GLU 123L ASN 124L ALA 125L PHE 126L ARG 127L ILE 128L GLU 129L LYS 130L TYR 131L SER 132L GLY 133L ALA 134L GLU 135L VAL 136L HIS 137L GLU 138L TYR 139L LYS 140L LEU 141L MET 142L SER 143L CYS 144L GLY 145L ASP 146L TRP 147L CYS 148L GLN 149L ASP 150L LEU 151L GLY 152L VAL 153L PHE 154L ARG 155L ASP 156L LEU 157L LYS 158L GLY 159L GLY 160L ALA 161L TRP 162L PHE 163L LEU 164L GLY 165L ALA 166L THR 167L GLU 168L PRO 169L TYR 170L HIS 171L VAL 172L VAL 173L VAL 174L PHE 175L LYS 176L LYS 177L ALA 178L PRO 179L PRO 180L ALA 181L ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA -------------------------------------------------------------------------------- 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 ARG 275A AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR PROJECTED RECEPTOR residues for PREDICTION ALA 1R GLN 2R SER 3R VAL 4R PRO 5R TRP 6R GLY 7R ILE 8R SER 9R ARG 10R VAL 11R GLN 12R ALA 13R PRO 14R ALA 15R ALA 16R HIS 17R ASN 18R ARG 19R GLY 20R LEU 21R THR 22R GLY 23R SER 24R GLY 25R VAL 26R LYS 27R VAL 28R ALA 29R VAL 30R LEU 31R ASP 32R THR 33R GLY 34R ILE 35R SER 37R THR 38R HIS 39R PRO 40R ASP 41R LEU 42R ASN 43R ILE 44R ARG 45R GLY 46R GLY 47R ALA 48R SER 49R PHE 50R VAL 51R PRO 52R GLY 53R GLU 54R PRO 55R SER 56R THR 57R GLN 59R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R ALA 69R GLY 70R THR 71R ILE 72R ALA 73R ALA 74R LEU 75R ASN 76R ASN 77R SER 78R ILE 79R GLY 80R VAL 81R LEU 82R GLY 83R VAL 84R ALA 85R PRO 86R SER 87R ALA 88R GLU 89R LEU 90R TYR 91R ALA 92R VAL 93R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R SER 99R GLY 100R SER 101R GLY 102R SER 103R VAL 104R SER 105R SER 106R ILE 107R ALA 108R GLN 109R GLY 110R LEU 111R GLU 112R TRP 113R ALA 114R GLY 115R ASN 116R ASN 117R GLY 118R MET 119R HIS 120R VAL 121R ALA 122R ASN 123R LEU 124R SER 125R LEU 126R GLY 127R SER 128R PRO 129R SER 130R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R ASN 140R SER 141R ALA 142R THR 143R SER 144R ARG 145R GLY 146R VAL 147R LEU 148R VAL 149R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R GLY 161R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 172R ASN 173R ALA 174R MET 175R ALA 176R VAL 177R GLY 178R ALA 179R THR 180R ASP 181R GLN 182R ASN 183R ASN 184R ASN 185R ARG 186R ALA 187R SER 188R PHE 189R SER 190R GLN 191R TYR 192R GLY 193R ALA 194R GLY 195R LEU 196R ASP 197R ILE 198R VAL 199R ALA 200R PRO 201R GLY 202R VAL 203R ASN 204R VAL 205R GLN 206R SER 207R THR 208R TYR 209R PRO 210R GLY 211R SER 212R THR 213R TYR 214R ALA 215R SER 216R LEU 217R ASN 218R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R HIS 226R VAL 227R ALA 228R GLY 229R ALA 230R ALA 231R ALA 232R LEU 233R VAL 234R LYS 235R GLN 236R LYS 237R ASN 238R PRO 239R SER 240R TRP 241R SER 242R ASN 243R VAL 244R GLN 245R ILE 246R ARG 247R ASN 248R HIS 249R LEU 250R LYS 251R ASN 252R THR 253R ALA 254R THR 255R SER 256R LEU 257R GLY 258R SER 259R THR 260R ASN 261R LEU 262R TYR 263R GLY 264R SER 265R GLY 266R LEU 267R VAL 268R ASN 269R ALA 270R GLU 271R ALA 272R ALA 273R THR 274R ARG 275R AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR -------------------------------------------------------------------------------- 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: 74 Number of Clashes: 8 TARGET NATIVE CONTACTS: 85 PREDICTION NO CONTACTS: 74 of which native: 62 and non-native: 12 f(nat) = 0.7294 f(nonnat) = 0.1622 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 57 PREDICTION INTERFACE RESIDUES: 57 of which native: 52 and non-native: 5 p(IR) = 0.9123 p(OP) = 0.0877 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 89 PREDICTION INTERFACE RESIDUES: 91 of which native: 86 and non-native: 5 p(IR) = 0.9663 p(OP) = 0.0549 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8848.40 RECEPTOR ASA: 9341.40 COMPLEX ASA: 16463.60 IA = 1726.20 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 THR 34L MET 35L ALA 36L PRO 37L HIS 42L LEU 45L HIS 55L PHE 58L PRO 59L SER 83L PHE 84L ARG 85L ALA 86L TYR 87L THR 88L THR 89L CYS 90L LEU 91L GLN 92L SER 93L THR 94L GLU 95L PRO 113L PRO 180L ALA 181L THR 33R PRO 52R GLY 53R ASN 62R HIS 64R LEU 96R ALA 98R SER 99R GLY 100R SER 101R GLY 102R SER 103R VAL 104R ILE 107R SER 125R LEU 126R GLY 127R SER 128R PRO 129R SER 130R PRO 131R SER 132R ALA 133R THR 134R LEU 135R ALA 152R GLY 154R ASN 155R SER 156R SER 166R TYR 167R PRO 168R TYR 171R PHE 189R GLN 191R TYR 209R LEU 217R THR 220R SER 221R TMAPHLHFPSFRAYTTCLQSTEPPATPGNHLASGSGSVISLGSPSPSATLAGNSSYPYFQYLTS 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 8 GLY 5 ALA 6 VAL 1 LEU 6 ILE 1 MET 1 PHE 3 TYR 4 TRP 0 HIS 3 CYS 1 SER 12 THR 7 ASN 2 GLN 2 ASP 0 GLU 1 LYS 0 ARG 1 UNK 0 non-polar 31 (48.4%) polar 28 (43.8%) charged 5 ( 7.8%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 24 PREDICTION LIGAND INTERFACE RESIDUES: 25 of which native: 23 and non-native: 2 f(IR)_L = 0.9583 f(OP)_L = 0.0800 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 36 PREDICTION RECEPTOR INTERFACE RESIDUES: 39 of which native: 35 and non-native: 4 f(IR)_R = 0.9722 f(OP)_R = 0.1026 -------------------------------------------------------------------------------- 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: 86 residues out of a possible 89 overlap with TARGET VAL 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R VAL 51R PRO 52R GLY 53R GLU 54R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R SER 99R GLY 100R SER 101R GLY 102R SER 103R VAL 104R SER 105R SER 106R ILE 107R ALA 108R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R GLY 127R SER 128R PRO 129R SER 130R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R VAL 177R GLY 178R ALA 179R SER 188R PHE 189R SER 190R GLN 191R GLY 202R TYR 209R LEU 217R ASN 218R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVAASGNSGASISYPARYVGASFSQGYLNGTSMATP -------------------------------------------------------------------------------- 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) = 0.4393 -------------------------------------------------------------------------------- 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) = 0.2524 -------------------------------------------------------------------------------- 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 0.2749 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 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R GLU 54R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R VAL 104R SER 105R SER 106R ILE 107R ALA 108R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 176R VAL 177R GLY 178R ALA 179R GLY 202R TYR 209R PRO 210R LEU 217R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2524 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 3R VAL 4R PRO 5R TRP 6R GLY 7R ILE 8R SER 9R ARG 10R VAL 11R GLN 12R ALA 13R PRO 14R ALA 15R ALA 16R HIS 17R GLY 20R LEU 21R THR 22R GLY 23R SER 24R GLY 25R VAL 26R LYS 27R VAL 28R ALA 29R VAL 30R LEU 31R ASP 32R THR 33R GLY 34R ILE 35R SER 37R THR 38R HIS 39R PRO 40R ASP 41R LEU 42R ASN 43R ILE 44R ARG 45R GLY 46R GLY 47R ALA 48R SER 49R PHE 50R GLU 54R PRO 55R SER 56R THR 57R GLN 59R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R ALA 69R GLY 70R THR 71R ILE 72R ALA 73R ALA 74R LEU 75R ASN 76R ASN 77R SER 78R ILE 79R GLY 80R VAL 81R LEU 82R GLY 83R VAL 84R ALA 85R PRO 86R SER 87R ALA 88R GLU 89R LEU 90R TYR 91R ALA 92R VAL 93R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R VAL 104R SER 105R SER 106R ILE 107R ALA 108R GLN 109R GLY 110R LEU 111R GLU 112R TRP 113R ALA 114R GLY 115R ASN 116R ASN 117R GLY 118R MET 119R HIS 120R VAL 121R ALA 122R ASN 123R LEU 124R SER 125R LEU 126R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R ASN 140R SER 141R ALA 142R THR 143R SER 144R ARG 145R GLY 146R VAL 147R LEU 148R VAL 149R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R GLY 161R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 172R ASN 173R ALA 174R MET 175R ALA 176R VAL 177R GLY 178R ALA 179R THR 180R LEU 196R ASP 197R ILE 198R VAL 199R ALA 200R PRO 201R GLY 202R VAL 203R ASN 204R VAL 205R GLN 206R SER 207R THR 208R TYR 209R PRO 210R GLY 211R SER 212R THR 213R TYR 214R ALA 215R SER 216R LEU 217R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R HIS 226R VAL 227R ALA 228R GLY 229R ALA 230R ALA 231R ALA 232R LEU 233R VAL 234R LYS 235R GLN 236R LYS 237R ASN 238R SER 240R TRP 241R SER 242R ASN 243R VAL 244R GLN 245R ILE 246R ARG 247R ASN 248R HIS 249R LEU 250R LYS 251R ASN 252R THR 253R ALA 254R THR 255R SER 256R LEU 257R 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: -12.7084 26.0204 -15.8500 DISTANCE = 2.4844 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 SER 242R ASN 243R GLN 245R ASN 252R THR 253R ALA 254R THR 255R LEU 262R TYR 263R GLY 264R LEU 267R ASN 269R GLU 271R ALA 273R ARG 275R ASP 2L PRO 4L TYR 20L TYR 21L HIS 29L GLY 30L GLY 32L PHE 46L VAL 47L THR 88L SNQNTATLYGLNEARDPYYHGGFVT -------------------------------------------------------------------------------- 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 = 2.7779 -------------------------------------------------------------------------------- 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) = 7.4195 -------------------------------------------------------------------------------- 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: 100 residues out of a possible 105 overlap with TARGET SER 242R ASN 243R GLN 245R ASN 252R THR 253R ALA 254R THR 255R LEU 262R TYR 263R GLY 264R LEU 267R ASN 269R GLU 271R ALA 273R ARG 275R ASP 2L PRO 4L TYR 20L TYR 21L HIS 29L GLY 30L GLY 32L PHE 46L VAL 47L THR 88L GLY 23R SER 24R GLY 25R VAL 26R LYS 27R PRO 40R ASN 43R ALA 48R SER 49R PHE 50R PRO 52R GLY 53R GLU 54R ASN 76R SER 78R ILE 79R VAL 84R ALA 85R PRO 86R LEU 90R SER 101R GLY 102R VAL 104R GLN 109R LEU 111R GLU 112R TRP 113R ASN 123R LEU 124R GLY 127R PRO 129R PRO 131R SER 132R THR 134R LEU 135R GLU 136R ASN 140R SER 141R ALA 142R THR 143R TYR 167R ALA 172R THR 180R GLN 182R ASN 184R ASN 185R SNQNTATLYGLNEARDPYYHGGFVTGSGVKPNASFPGENSIVAPLSGVQLEWNLGPPSTLENSATYATQNN -------------------------------------------------------------------------------- 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 100 matching residues out of a possible 105 with RMSD of 0.6573 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 18L ASN 19L TYR 21L LEU 33L THR 34L MET 35L ALA 36L PRO 44L LEU 45L PHE 46L VAL 47L SER 48L ASP 50L ASN 52L GLN 54L HIS 55L ASP 56L GLY 57L PHE 58L PRO 59L VAL 60L ARG 61L THR 63L ILE 82L SER 83L PHE 84L SER 93L THR 94L GLU 95L TRP 96L THR 111L GLY 112L PHE 163L VAL 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R GLU 54R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R VAL 104R SER 105R SER 106R ILE 107R ALA 108R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 176R VAL 177R GLY 178R ALA 179R GLY 202R TYR 209R PRO 210R LEU 217R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R 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 = 0.6573 -------------------------------------------------------------------------------- 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 1.5547 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 18L ASN 19L TYR 21L LEU 33L THR 34L MET 35L ALA 36L PRO 44L LEU 45L PHE 46L VAL 47L SER 48L ASP 50L ASN 52L GLN 54L HIS 55L ASP 56L GLY 57L PHE 58L PRO 59L VAL 60L ARG 61L THR 63L ILE 82L SER 83L PHE 84L SER 93L THR 94L GLU 95L TRP 96L THR 111L GLY 112L PHE 163L VAL 30R LEU 31R ASP 32R THR 33R GLY 34R PHE 50R GLU 54R ASP 60R GLY 61R ASN 62R GLY 63R HIS 64R GLY 65R THR 66R HIS 67R VAL 68R LYS 94R VAL 95R LEU 96R GLY 97R ALA 98R VAL 104R SER 105R SER 106R ILE 107R ALA 108R LEU 111R ASN 123R LEU 124R SER 125R LEU 126R PRO 131R SER 132R ALA 133R THR 134R LEU 135R GLU 136R GLN 137R ALA 138R VAL 139R VAL 150R ALA 151R ALA 152R SER 153R GLY 154R ASN 155R SER 156R GLY 157R ALA 160R SER 162R ILE 165R SER 166R TYR 167R PRO 168R ALA 169R ARG 170R TYR 171R ALA 176R VAL 177R GLY 178R ALA 179R GLY 202R TYR 209R PRO 210R LEU 217R GLY 219R THR 220R SER 221R MET 222R ALA 223R THR 224R PRO 225R 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 = 1.5547 -------------------------------------------------------------------------------- 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 = 0.7294 lrmsd = 2.7779 irmsdbb = 0.6573 classification = high