-------------------------------------------------------------------------------- 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 C Renamed to : A C Matching the following chains: LIGAND: Target: C Prediction: C RECEPTOR: Target: A Prediction: A 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 C: 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 A: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR Alternative match returns: "ACAC" -------------------------------------------------------------------------------- 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 C with TARGET CHAIN C: 100.00 % RECEPTOR PREDICTION CHAIN A 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 3284 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1404 atoms RECEPTOR contains 1880 atoms INTERFACE contains 717 atoms INTERFACE LIGAND contains 387 atoms INTERFACE RECEPTOR contains 330 atoms PREDICTION INTERFACE RECEPTOR residues are ASP 33A THR 34A ALA 48A SER 49A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A PRO 55A SER 56A THR 57A ASP 59A GLY 60A ASN 61A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A SER 98A GLY 99A SER 100A GLY 101A SER 102A VAL 103A SER 104A SER 105A ILE 106A ALA 107A GLN 108A GLY 109A GLU 111A TRP 112A SER 127A PRO 128A SER 129A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A TYR 162A TYR 166A DTASFVPGEPSTDGNKVLGASGSGSVSSIAQGEWSPSPSATLEQAYY PREDICTION INTERFACE LIGAND residues are ASP 3C PRO 5C LEU 77C SER 78C ILE 99C LEU 103C ALA 104C ALA 105C GLY 106C ARG 107C ARG 108C HIS 109C VAL 110C ARG 128C ILE 129C GLU 130C LYS 131C TYR 132C SER 133C GLY 134C ALA 135C GLU 136C VAL 137C GLU 139C TYR 140C LYS 141C LEU 142C MET 143C SER 144C CYS 145C ASP 147C TRP 148C CYS 149C GLN 150C ASP 151C LEU 152C GLY 153C VAL 154C PHE 155C LEU 165C GLY 166C ALA 167C THR 168C GLU 169C PRO 170C TYR 171C HIS 172C VAL 173C VAL 174C DPLSILAAGRRHVRIEKYSGAEVEYKLMSCDWCQDLGVFLGATEPYHVV -------------------------------------------------------------------------------- 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 18C ALA 19C ASN 20C TYR 22C LEU 34C THR 35C MET 36C ALA 37C PRO 38C GLY 39C HIS 40C GLY 41C ARG 42C HIS 43C CYS 44C PRO 45C LEU 46C PHE 47C VAL 48C SER 49C ASP 51C ASN 53C GLN 55C HIS 56C ASP 57C GLY 58C PHE 59C PRO 60C VAL 61C ARG 62C THR 64C ILE 83C SER 84C PHE 85C ARG 86C ALA 87C TYR 88C THR 89C THR 90C CYS 91C LEU 92C GLN 93C SER 94C THR 95C GLU 96C TRP 97C THR 112C GLY 113C PRO 114C VAL 115C LYS 116C ALA 162C PHE 164C ALA 179C PRO 180C PRO 181C ALA 182C VAL 31A LEU 32A ASP 33A THR 34A GLY 35A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A SER 98A GLY 99A SER 100A GLY 101A SER 102A VAL 103A SER 104A SER 105A ILE 106A ALA 107A LEU 110A ASN 122A LEU 123A SER 124A LEU 125A GLY 126A SER 127A PRO 128A SER 129A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 171A VAL 172A GLY 173A ALA 174A SER 183A PHE 184A SER 185A GLN 186A GLY 197A TYR 204A PRO 205A LEU 212A ASN 213A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A 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 31A LEU 32A ASP 33A THR 34A GLY 35A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A SER 98A GLY 99A SER 100A GLY 101A SER 102A VAL 103A SER 104A SER 105A ILE 106A ALA 107A LEU 110A ASN 122A LEU 123A SER 124A LEU 125A GLY 126A SER 127A PRO 128A SER 129A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 171A VAL 172A GLY 173A ALA 174A SER 183A PHE 184A SER 185A GLN 186A GLY 197A TYR 204A PRO 205A LEU 212A ASN 213A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A 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 2C ASP 3C PRO 4C PRO 5C PRO 6C VAL 7C HIS 8C ASP 9C THR 10C ASP 11C GLY 12C HIS 13C GLU 14C LEU 15C ARG 16C ALA 17C ASP 18C ALA 19C ASN 20C TYR 21C TYR 22C VAL 23C LEU 24C SER 25C ALA 26C ASN 27C ARG 28C ALA 29C HIS 30C GLY 31C GLY 32C GLY 33C LEU 34C THR 35C MET 36C ALA 37C PRO 38C GLY 39C HIS 40C GLY 41C ARG 42C HIS 43C CYS 44C PRO 45C LEU 46C PHE 47C VAL 48C SER 49C GLN 50C ASP 51C PRO 52C ASN 53C GLY 54C GLN 55C HIS 56C ASP 57C GLY 58C PHE 59C PRO 60C VAL 61C ARG 62C ILE 63C THR 64C PRO 65C TYR 66C GLY 67C VAL 68C ALA 69C PRO 70C SER 71C ASP 72C LYS 73C ILE 74C ILE 75C ARG 76C LEU 77C SER 78C THR 79C ASP 80C VAL 81C ARG 82C ILE 83C SER 84C PHE 85C ARG 86C ALA 87C TYR 88C THR 89C THR 90C CYS 91C LEU 92C GLN 93C SER 94C THR 95C GLU 96C TRP 97C HIS 98C ILE 99C ASP 100C SER 101C GLU 102C LEU 103C ALA 104C ALA 105C GLY 106C ARG 107C ARG 108C HIS 109C VAL 110C ILE 111C THR 112C GLY 113C PRO 114C VAL 115C LYS 116C ASP 117C PRO 118C SER 119C PRO 120C SER 121C GLY 122C ARG 123C GLU 124C ASN 125C ALA 126C PHE 127C ARG 128C ILE 129C GLU 130C LYS 131C TYR 132C SER 133C GLY 134C ALA 135C GLU 136C VAL 137C HIS 138C GLU 139C TYR 140C LYS 141C LEU 142C MET 143C SER 144C CYS 145C GLY 146C ASP 147C TRP 148C CYS 149C GLN 150C ASP 151C LEU 152C GLY 153C VAL 154C PHE 155C ARG 156C ASP 157C LEU 158C LYS 159C GLY 160C GLY 161C ALA 162C TRP 163C PHE 164C LEU 165C GLY 166C ALA 167C THR 168C GLU 169C PRO 170C TYR 171C HIS 172C VAL 173C VAL 174C VAL 175C PHE 176C LYS 177C LYS 178C ALA 179C PRO 180C PRO 181C ALA 182C 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 2A GLN 3A SER 4A VAL 5A PRO 6A TRP 7A GLY 8A ILE 9A SER 10A ARG 11A VAL 12A GLN 13A ALA 14A PRO 15A ALA 16A ALA 17A HIS 18A ASN 19A ARG 20A GLY 21A LEU 22A THR 23A GLY 24A SER 25A GLY 26A VAL 27A LYS 28A VAL 29A ALA 30A VAL 31A LEU 32A ASP 33A THR 34A GLY 35A ILE 36A SER 37A 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 58A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A ALA 68A GLY 69A THR 70A ILE 71A ALA 72A ALA 73A LEU 74A ASN 75A ASN 76A SER 77A ILE 78A GLY 79A VAL 80A LEU 81A GLY 82A VAL 83A ALA 84A PRO 85A SER 86A ALA 87A GLU 88A LEU 89A TYR 90A ALA 91A VAL 92A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A SER 98A GLY 99A SER 100A GLY 101A SER 102A VAL 103A SER 104A SER 105A ILE 106A ALA 107A GLN 108A GLY 109A LEU 110A GLU 111A TRP 112A ALA 113A GLY 114A ASN 115A ASN 116A GLY 117A MET 118A HIS 119A VAL 120A ALA 121A ASN 122A LEU 123A SER 124A LEU 125A GLY 126A SER 127A PRO 128A SER 129A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A ASN 139A SER 140A ALA 141A THR 142A SER 143A ARG 144A GLY 145A VAL 146A LEU 147A VAL 148A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A GLY 158A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 167A ASN 168A ALA 169A MET 170A ALA 171A VAL 172A GLY 173A ALA 174A THR 175A ASP 176A GLN 177A ASN 178A ASN 179A ASN 180A ARG 181A ALA 182A SER 183A PHE 184A SER 185A GLN 186A TYR 187A GLY 188A ALA 189A GLY 190A LEU 191A ASP 192A ILE 193A VAL 194A ALA 195A PRO 196A GLY 197A VAL 198A ASN 199A VAL 200A GLN 201A SER 202A THR 203A TYR 204A PRO 205A GLY 206A SER 207A THR 208A TYR 209A ALA 210A SER 211A LEU 212A ASN 213A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A HIS 221A VAL 222A ALA 223A GLY 224A ALA 225A ALA 226A ALA 227A LEU 228A VAL 229A LYS 230A GLN 231A LYS 232A ASN 233A PRO 234A SER 235A TRP 236A SER 237A ASN 238A VAL 239A GLN 240A ILE 241A ARG 242A ASN 243A HIS 244A LEU 245A LYS 246A ASN 247A THR 248A ALA 249A THR 250A SER 251A LEU 252A GLY 253A SER 254A THR 255A ASN 256A LEU 257A TYR 258A GLY 259A SER 260A GLY 261A LEU 262A VAL 263A ASN 264A ALA 265A GLU 266A ALA 267A ALA 268A THR 269A ARG 270A 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: 54 Number of Clashes: 3 TARGET NATIVE CONTACTS: 85 PREDICTION NO CONTACTS: 54 of which native: 0 and non-native: 54 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 57 PREDICTION INTERFACE RESIDUES: 49 of which native: 0 and non-native: 49 p(IR) = 0.0000 p(OP) = 1.0000 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 89 PREDICTION INTERFACE RESIDUES: 47 of which native: 38 and non-native: 9 p(IR) = 0.4270 p(OP) = 0.1915 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8762.00 RECEPTOR ASA: 9574.30 COMPLEX ASA: 17129.90 IA = 1206.40 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET 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 GLY 106C ARG 107C ARG 108C GLU 130C LYS 131C TYR 132C SER 133C GLY 134C ALA 135C LYS 141C MET 143C TRP 148C CYS 149C GLN 150C ASP 151C PHE 155C ALA 167C THR 168C GLU 169C PRO 170C TYR 171C SER 49A PHE 50A VAL 51A PRO 52A GLY 53A PRO 55A GLY 96A ALA 97A SER 98A SER 100A GLY 101A SER 102A VAL 103A SER 104A SER 105A GLN 108A SER 129A PRO 130A SER 131A ALA 132A THR 133A GRREKYSGAKMWCQDFATEPYSFVPGPGASSGSVSSQSPSAT 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 4 GLY 5 ALA 4 VAL 2 LEU 0 ILE 0 MET 1 PHE 2 TYR 2 TRP 1 HIS 0 CYS 1 SER 9 THR 2 ASN 0 GLN 2 ASP 1 GLU 2 LYS 2 ARG 2 UNK 0 non-polar 19 (45.2%) polar 16 (38.1%) charged 7 (16.7%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 24 PREDICTION LIGAND INTERFACE RESIDUES: 21 of which native: 0 and non-native: 21 f(IR)_L = 0.0000 f(OP)_L = 1.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 36 PREDICTION RECEPTOR INTERFACE RESIDUES: 21 of which native: 13 and non-native: 8 f(IR)_R = 0.3611 f(OP)_R = 0.3810 -------------------------------------------------------------------------------- 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: 38 residues out of a possible 89 overlap with TARGET ASP 33A THR 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 59A GLY 60A ASN 61A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A SER 98A GLY 99A SER 100A GLY 101A SER 102A VAL 103A SER 104A SER 105A ILE 106A ALA 107A SER 127A PRO 128A SER 129A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A TYR 162A TYR 166A DTFVPGEDGNKVLGASGSGSVSSIASPSPSATLEQAYY -------------------------------------------------------------------------------- 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) = 0.6124 -------------------------------------------------------------------------------- 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) = 0.4707 -------------------------------------------------------------------------------- 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 0.4682 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 31A LEU 32A ASP 33A THR 34A GLY 35A PHE 50A GLU 54A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A VAL 103A SER 104A SER 105A ILE 106A ALA 107A LEU 110A ASN 122A LEU 123A SER 124A LEU 125A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 171A VAL 172A GLY 173A ALA 174A GLY 197A TYR 204A PRO 205A LEU 212A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.4707 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 4A VAL 5A PRO 6A TRP 7A GLY 8A ILE 9A SER 10A ARG 11A VAL 12A GLN 13A ALA 14A PRO 15A ALA 16A ALA 17A HIS 18A GLY 21A LEU 22A THR 23A GLY 24A SER 25A GLY 26A VAL 27A LYS 28A VAL 29A ALA 30A VAL 31A LEU 32A ASP 33A THR 34A GLY 35A ILE 36A SER 37A 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 58A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A ALA 68A GLY 69A THR 70A ILE 71A ALA 72A ALA 73A LEU 74A ASN 75A ASN 76A SER 77A ILE 78A GLY 79A VAL 80A LEU 81A GLY 82A VAL 83A ALA 84A PRO 85A SER 86A ALA 87A GLU 88A LEU 89A TYR 90A ALA 91A VAL 92A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A VAL 103A SER 104A SER 105A ILE 106A ALA 107A GLN 108A GLY 109A LEU 110A GLU 111A TRP 112A ALA 113A GLY 114A ASN 115A ASN 116A GLY 117A MET 118A HIS 119A VAL 120A ALA 121A ASN 122A LEU 123A SER 124A LEU 125A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A ASN 139A SER 140A ALA 141A THR 142A SER 143A ARG 144A GLY 145A VAL 146A LEU 147A VAL 148A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A GLY 158A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 167A ASN 168A ALA 169A MET 170A ALA 171A VAL 172A GLY 173A ALA 174A THR 175A LEU 191A ASP 192A ILE 193A VAL 194A ALA 195A PRO 196A GLY 197A VAL 198A ASN 199A VAL 200A GLN 201A SER 202A THR 203A TYR 204A PRO 205A GLY 206A SER 207A THR 208A TYR 209A ALA 210A SER 211A LEU 212A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A HIS 221A VAL 222A ALA 223A GLY 224A ALA 225A ALA 226A ALA 227A LEU 228A VAL 229A LYS 230A GLN 231A LYS 232A ASN 233A SER 235A TRP 236A SER 237A ASN 238A VAL 239A GLN 240A ILE 241A ARG 242A ASN 243A HIS 244A LEU 245A LYS 246A ASN 247A THR 248A ALA 249A THR 250A SER 251A LEU 252A 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: 5.1202 24.5965 -24.0454 DISTANCE = 18.2943 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: 31 residues out of a possible 33 overlap with TARGET SER 236A GLN 239A ASN 246A THR 247A THR 249A ASN 255A LEU 256A TYR 257A SER 259A LEU 261A ASN 263A ALA 264A GLU 265A THR 268A ALA 1C PRO 4C TYR 20C TYR 21C ALA 28C HIS 29C GLY 31C PHE 46C TYR 87C SQNTTNLYSLNAETAPYYAHGFY -------------------------------------------------------------------------------- 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 = 26.4108 -------------------------------------------------------------------------------- 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) = 141.0676 -------------------------------------------------------------------------------- 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: 27 residues out of a possible 105 overlap with TARGET SER 236A GLN 239A ASN 246A THR 247A THR 249A ASN 255A LEU 256A TYR 257A SER 259A LEU 261A ASN 263A ALA 264A GLU 265A THR 268A ALA 1C PRO 4C TYR 20C TYR 21C ALA 28C HIS 29C GLY 31C PHE 46C TYR 87C GLY 23A SER 24A GLY 25A VAL 26A LYS 27A PRO 39A GLY 46A SER 48A PHE 49A VAL 50A PRO 51A GLY 52A GLU 53A ASN 75A SER 76A ILE 77A ALA 83A PRO 84A SER 85A SER 99A GLY 100A SER 101A ILE 105A GLN 107A GLU 110A TRP 111A ASN 121A LEU 122A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A THR 132A LEU 133A GLU 134A ALA 140A TYR 161A ALA 166A ASN 167A THR 174A GLN 176A ASN 177A ASN 178A ASN 179A SQNTTNLYSLNAETAPYYAHGFYGSGVKPGSFVPGENSIAPSSGSIQEWNLSLGSPSPSTLEAYANTQNNN -------------------------------------------------------------------------------- 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 27 matching residues out of a possible 105 with RMSD of 11.6526 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 19C ASN 20C TYR 22C LEU 34C THR 35C MET 36C ALA 37C PRO 45C LEU 46C PHE 47C VAL 48C SER 49C ASP 51C ASN 53C GLN 55C HIS 56C ASP 57C GLY 58C PHE 59C PRO 60C VAL 61C ARG 62C THR 64C ILE 83C SER 84C PHE 85C SER 94C THR 95C GLU 96C TRP 97C THR 112C GLY 113C PHE 164C VAL 31A LEU 32A ASP 33A THR 34A GLY 35A PHE 50A GLU 54A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A VAL 103A SER 104A SER 105A ILE 106A ALA 107A LEU 110A ASN 122A LEU 123A SER 124A LEU 125A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 171A VAL 172A GLY 173A ALA 174A GLY 197A TYR 204A PRO 205A LEU 212A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A 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 = 11.6526 -------------------------------------------------------------------------------- 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 13.0864 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 19C ASN 20C TYR 22C LEU 34C THR 35C MET 36C ALA 37C PRO 45C LEU 46C PHE 47C VAL 48C SER 49C ASP 51C ASN 53C GLN 55C HIS 56C ASP 57C GLY 58C PHE 59C PRO 60C VAL 61C ARG 62C THR 64C ILE 83C SER 84C PHE 85C SER 94C THR 95C GLU 96C TRP 97C THR 112C GLY 113C PHE 164C VAL 31A LEU 32A ASP 33A THR 34A GLY 35A PHE 50A GLU 54A ASP 59A GLY 60A ASN 61A GLY 62A HIS 63A GLY 64A THR 65A HIS 66A VAL 67A LYS 93A VAL 94A LEU 95A GLY 96A ALA 97A VAL 103A SER 104A SER 105A ILE 106A ALA 107A LEU 110A ASN 122A LEU 123A SER 124A LEU 125A PRO 130A SER 131A ALA 132A THR 133A LEU 134A GLU 135A GLN 136A ALA 137A VAL 138A VAL 149A ALA 150A ALA 151A SER 152A GLY 153A ASN 154A SER 155A GLY 156A ALA 157A SER 159A ILE 160A SER 161A TYR 162A PRO 163A ALA 164A ARG 165A TYR 166A ALA 171A VAL 172A GLY 173A ALA 174A GLY 197A TYR 204A PRO 205A LEU 212A GLY 214A THR 215A SER 216A MET 217A ALA 218A THR 219A PRO 220A 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 = 13.0864 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- fnat = 0.0000 lrmsd = 26.4108 irmsdbb = 11.6526 classification = incorrect