-------------------------------------------------------------------------------- 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 797 atoms INTERFACE LIGAND contains 308 atoms INTERFACE RECEPTOR contains 489 atoms TARGET INTERFACE RECEPTOR residues are ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 AQSVPWDTISHPDQDGNGHGTHVSIGVKGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM TARGET INTERFACE LIGAND residues are HIS 39D ILE 98D ASP 99D SER 100D GLU 101D LEU 102D ALA 103D ALA 104D GLY 105D ARG 106D ARG 107D HIS 108D ASP 116D PRO 117D SER 118D PRO 119D SER 143D GLY 145D ASP 146D TRP 147D CYS 148D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D ARG 155D ASP 156D LEU 157D LYS 158D GLY 159D ALA 161D PHE 163D GLY 165D ALA 166D THR 167D GLU 168D PRO 169D TYR 170D HIDSELAAGRRHDPSPSGDWCQDLGVFRDLKGAFGATEPY -------------------------------------------------------------------------------- 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: D 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 D: 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: "ADAC" -------------------------------------------------------------------------------- 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 D: ......................................H..........................................................IDSELAAGRRH.......DPSP.......................S.GDWCQDLGVFRDLKG.A.F.GATEPY........... T D: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA C D: -DPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP- S D: ..PPPVHDTDGHELRADANYYVLSANRAHGGGLTMAP......PLFVSQDPNGQHDGFPVRITP.......KIIRLSTDVRISFRA.....QSTEWHI.........HVITGPVKD....GRENAFRIEK..................QDLGVF.......WFLGAT..YHVVVFKKA... I A: AQSVPW.........................DT.IS.HPD................QDGNGHGTHV.........SIGV............K..GASG.....................................................GNSG.................ATDQN.NRASFSQ..........GVNVQSTYPGSTYASLNGTSM..................................................... 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 D: 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 1257 atoms INTERFACE LIGAND contains 578 atoms INTERFACE RECEPTOR contains 679 atoms PREDICTION INTERFACE RECEPTOR residues are ALA 1A SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A ARG 10A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A SER 37A HIS 39A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A VAL 81A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A ILE 107A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 160A GLY 161A SER 162A SER 166A TYR 167A PRO 168A 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 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 LEU 262A TYR 263A ASVPWGIRVLDTGSHDGNGHGTHVVVLGASGSGSVINLSLGSPSASGNSGAGSSYPATDQNNNRASFSQYPGVNVQSTYPGSTYASLNGTSMATPLY PREDICTION INTERFACE LIGAND residues are THR 9C ASP 10C ALA 18C ASN 19C TYR 20C TYR 21C VAL 22C LEU 23C SER 24C 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 SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C THR 111C VAL 153C PHE 154C ARG 155C ASP 156C LEU 157C LYS 158C GLY 159C GLY 160C ALA 161C TRP 162C PHE 163C LYS 176C LYS 177C ALA 178C PRO 179C PRO 180C ALA 181C TDANYYVLSNRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRSFRAYTTCLQSTTVFRDLKGGAWFKKAPPA -------------------------------------------------------------------------------- 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 HIS 39D ILE 98D ASP 99D SER 100D GLU 101D LEU 102D ALA 103D ALA 104D GLY 105D ARG 106D ARG 107D HIS 108D ASP 116D PRO 117D SER 118D PRO 119D SER 143D GLY 145D ASP 146D TRP 147D CYS 148D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D ARG 155D ASP 156D LEU 157D LYS 158D GLY 159D ALA 161D PHE 163D GLY 165D ALA 166D THR 167D GLU 168D PRO 169D TYR 170D ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 HIDSELAAGRRHDPSPSGDWCQDLGVFRDLKGAFGATEPYAQSVPWDTISHPDQDGNGHGTHVSIGVKGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM PROJECTED INTERFACE residues for PREDICTION HIS 39C ILE 98C ASP 99C SER 100C GLU 101C LEU 102C ALA 103C ALA 104C GLY 105C ARG 106C ARG 107C HIS 108C ASP 116C PRO 117C SER 118C PRO 119C SER 143C 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 ALA 161C PHE 163C GLY 165C ALA 166C THR 167C GLU 168C PRO 169C TYR 170C ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 37A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 HIDSELAAGRRHDPSPSGDWCQDLGVFRDLKGAFGATEPYAQSVPWDTISHPDQDGNGHGTHVSIGVKGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM -------------------------------------------------------------------------------- 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 ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 AQSVPWDTISHPDQDGNGHGTHVSIGVKGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM PROJECTED RECEPTOR INTERFACE residues for PREDICTION ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 37A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 AQSVPWDTISHPDQDGNGHGTHVSIGVKGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET ALA 1D ASP 2D PRO 3D PRO 4D PRO 5D VAL 6D HIS 7D ASP 8D THR 9D ASP 10D GLY 11D HIS 12D GLU 13D LEU 14D ARG 15D ALA 16D ASP 17D ALA 18D ASN 19D TYR 20D TYR 21D VAL 22D LEU 23D SER 24D ALA 25D ASN 26D ARG 27D ALA 28D HIS 29D GLY 30D GLY 31D GLY 32D LEU 33D THR 34D MET 35D ALA 36D PRO 37D GLY 38D HIS 39D GLY 40D ARG 41D HIS 42D CYS 43D PRO 44D LEU 45D PHE 46D VAL 47D SER 48D GLN 49D ASP 50D PRO 51D ASN 52D GLY 53D GLN 54D HIS 55D ASP 56D GLY 57D PHE 58D PRO 59D VAL 60D ARG 61D ILE 62D THR 63D PRO 64D TYR 65D GLY 66D VAL 67D ALA 68D PRO 69D SER 70D ASP 71D LYS 72D ILE 73D ILE 74D ARG 75D LEU 76D SER 77D THR 78D ASP 79D VAL 80D ARG 81D ILE 82D SER 83D PHE 84D ARG 85D ALA 86D TYR 87D THR 88D THR 89D CYS 90D LEU 91D GLN 92D SER 93D THR 94D GLU 95D TRP 96D HIS 97D ILE 98D ASP 99D SER 100D GLU 101D LEU 102D ALA 103D ALA 104D GLY 105D ARG 106D ARG 107D HIS 108D VAL 109D ILE 110D THR 111D GLY 112D PRO 113D VAL 114D LYS 115D ASP 116D PRO 117D SER 118D PRO 119D SER 120D GLY 121D ARG 122D GLU 123D ASN 124D ALA 125D PHE 126D ARG 127D ILE 128D GLU 129D LYS 130D TYR 131D SER 132D GLY 133D ALA 134D GLU 135D VAL 136D HIS 137D GLU 138D TYR 139D LYS 140D LEU 141D MET 142D SER 143D CYS 144D GLY 145D ASP 146D TRP 147D CYS 148D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D ARG 155D ASP 156D LEU 157D LYS 158D GLY 159D GLY 160D ALA 161D TRP 162D PHE 163D LEU 164D GLY 165D ALA 166D THR 167D GLU 168D PRO 169D TYR 170D HIS 171D VAL 172D VAL 173D VAL 174D PHE 175D LYS 176D LYS 177D ALA 178D PRO 179D PRO 180D ALA 181D ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA PROJECTED LIGAND residues for PREDICTION 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 -------------------------------------------------------------------------------- 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 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 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 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 160A GLY 161A SER 162A 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 -------------------------------------------------------------------------------- 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: 101 Number of Clashes: 46 TARGET NATIVE CONTACTS: 50 PREDICTION NO CONTACTS: 101 of which native: 1 and non-native: 100 f(nat) = 0.0200 f(nonnat) = 0.9901 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 40 PREDICTION INTERFACE RESIDUES: 75 of which native: 10 and non-native: 65 p(IR) = 0.2500 p(OP) = 0.8667 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 69 PREDICTION INTERFACE RESIDUES: 97 of which native: 60 and non-native: 37 p(IR) = 0.8696 p(OP) = 0.3814 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8813.10 RECEPTOR ASA: 9356.00 COMPLEX ASA: 15788.50 IA = 2380.60 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET GLU 101D LEU 102D ALA 103D ALA 104D GLY 105D ARG 106D ARG 107D ASP 146D TRP 147D GLN 149D VAL 153D PHE 154D LEU 157D ALA 166D THR 167D GLU 168D PRO 169D ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 80A ASN 155A GLN 182A ALA 187A SER 188A PHE 189A VAL 203A ASN 204A GLN 206A TYR 209A PRO 210A SER 212A THR 213A TYR 214A ALA 215A SER 216A LEU 217A ASN 218A GLY 219A ELAAGRRDWQVFLATEPDGNGHGNQASFVNQYPSTYASLNG PREDICTION TYR 21C ARG 27C ALA 28C GLY 30C THR 34C MET 35C ALA 36C PRO 37C LEU 45C SER 48C GLN 49C ASP 50C PRO 51C ASN 52C GLY 53C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C ARG 85C ALA 86C TYR 87C THR 88C THR 89C LEU 91C LEU 157C GLY 160C ALA 161C TRP 162C LYS 176C LYS 177C PRO 179C PRO 180C ALA 181C TRP 6A THR 33A ASN 62A GLY 63A HIS 64A LEU 96A SER 99A GLY 100A SER 101A SER 125A LEU 126A GLY 127A SER 128A PRO 129A ASN 155A SER 156A GLY 157A ALA 160A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A SER 188A PHE 189A TYR 192A VAL 203A ASN 204A GLN 206A TYR 209A PRO 210A THR 213A TYR 214A ALA 215A SER 216A LEU 217A ASN 218A GLY 219A SER 221A MET 222A YRAGTMAPLSQDPNGQHDGFPRAYTTLLGAWKKPPAWTNGHLSGSSLGSPNSGADQNNRSFYVNQYPTYASLNGSM TARGET residue composition PRO 2 GLY 5 ALA 5 VAL 2 LEU 3 ILE 0 MET 0 PHE 2 TYR 2 TRP 1 HIS 1 CYS 0 SER 3 THR 2 ASN 4 GLN 3 ASP 2 GLU 2 LYS 0 ARG 2 UNK 0 non-polar 20 (48.8%) polar 14 (34.1%) charged 7 (17.1%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 7 GLY 9 ALA 7 VAL 1 LEU 6 ILE 0 MET 2 PHE 2 TYR 5 TRP 2 HIS 2 CYS 0 SER 9 THR 5 ASN 7 GLN 4 ASP 3 GLU 0 LYS 2 ARG 3 UNK 0 non-polar 36 (47.4%) polar 30 (39.5%) charged 10 (13.2%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 17 PREDICTION LIGAND INTERFACE RESIDUES: 36 of which native: 1 and non-native: 35 f(IR)_L = 0.0588 f(OP)_L = 0.9722 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 24 PREDICTION RECEPTOR INTERFACE RESIDUES: 40 of which native: 19 and non-native: 21 f(IR)_R = 0.7917 f(OP)_R = 0.5250 -------------------------------------------------------------------------------- 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 783 atoms INTERFACE LIGAND contains 308 atoms INTERFACE RECEPTOR contains 475 atoms TARGET INTERFACE RECEPTOR residues are SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 SVPWDTISHPDQDGNGHGTHVSIGVKGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM TARGET INTERFACE LIGAND residues are HIS 39D ILE 98D ASP 99D SER 100D GLU 101D LEU 102D ALA 103D ALA 104D GLY 105D ARG 106D ARG 107D HIS 108D ASP 116D PRO 117D SER 118D PRO 119D SER 143D GLY 145D ASP 146D TRP 147D CYS 148D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D ARG 155D ASP 156D LEU 157D LYS 158D GLY 159D ALA 161D PHE 163D GLY 165D ALA 166D THR 167D GLU 168D PRO 169D TYR 170D HIDSELAAGRRHDPSPSGDWCQDLGVFRDLKGAFGATEPY -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 783 atoms in TARGET INTERFACE 783 atoms in PREDICTION INTERFACE (projected) 475 atoms in TARGET INTERFACE RECEPTOR 475 atoms in PREDICTION INTERFACE RECEPTOR (projected) 936 atoms in TARGET LIGAND 936 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: 59 residues out of a possible 67 overlap with TARGET SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A SER 37A HIS 39A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A VAL 81A GLY 97A ALA 98A SER 99A GLY 100A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A 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 SVPWDTSHDGNGHGTHVVGASGGNSGATDQNNRASFSQGVNVQSTYPGSTYASLNGTSM -------------------------------------------------------------------------------- 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 118 common out of 181 LIGAND residues M_RMSD(L) = 0.3698 -------------------------------------------------------------------------------- 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) = 0.2551 -------------------------------------------------------------------------------- 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 936 atoms RECEPTOR contains 1526 atoms INTERFACE contains 488 atoms INTERFACE LIGAND contains 112 atoms INTERFACE RECEPTOR contains 376 atoms TARGET INTERFACE LIGAND residues are ILE 98D HIS 108D ASP 116D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D PHE 163D GLY 165D ALA 166D THR 167D TYR 170D IHDQDLGVFFGATY TARGET INTERFACE RECEPTOR residues are SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 SVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 488 atoms in TARGET INTERFACE 488 atoms in PREDICTION INTERFACE (projected) 376 atoms in TARGET INTERFACE RECEPTOR 376 atoms in PREDICTION INTERFACE RECEPTOR (projected) 936 atoms in TARGET LIGAND 936 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 54 matching residues out of a possible 69 with RMSD of 0.2212 The matching residues are: TARGET SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 SVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM PREDICTION SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 37A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 SVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2551 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 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 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 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 160A GLY 161A SER 162A 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 -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 118 target and 118 prediction residues TARGET LIGAND AVG COORDINATES: -13.7424 25.2693 21.9485 PREDICTION LIGAND AVG COORDINATES: -21.2187 18.7945 6.5183 DISTANCE = 18.3278 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: 54 residues out of a possible 14 overlap with TARGET ILE 98C HIS 108C ASP 116C GLN 149C ASP 150C LEU 151C GLY 152C VAL 153C PHE 154C PHE 163C GLY 165C ALA 166C THR 167C TYR 170C IHDQDLGVFFGATY -------------------------------------------------------------------------------- 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 118 common out of 181 LIGAND residues L_RMSD = 27.8275 -------------------------------------------------------------------------------- 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) = 163.8005 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 488 atoms in TARGET INTERFACE 488 atoms in PREDICTION INTERFACE (projected) 376 atoms in TARGET INTERFACE RECEPTOR 376 atoms in PREDICTION INTERFACE RECEPTOR (projected) 936 atoms in TARGET LIGAND 936 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: 49 residues out of a possible 68 overlap with TARGET ILE 98C HIS 108C ASP 116C GLN 149C ASP 150C LEU 151C GLY 152C VAL 153C PHE 154C PHE 163C GLY 165C ALA 166C THR 167C TYR 170C SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 37A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 IHDQDLGVFFGATYSVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM -------------------------------------------------------------------------------- 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 49 matching residues out of a possible 68 with RMSD of 6.5092 The matching residues are: TARGET ILE 98D HIS 108D ASP 116D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D PHE 163D GLY 165D ALA 166D THR 167D TYR 170D SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 IHDQDLGVFFGATYSVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM PREDICTION ILE 98C HIS 108C ASP 116C GLN 149C ASP 150C LEU 151C GLY 152C VAL 153C PHE 154C PHE 163C GLY 165C ALA 166C THR 167C TYR 170C SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 37A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 IHDQDLGVFFGATYSVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM -------------------------------------------------------------------------------- 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 68 common out of 109 INTERFACE residues I_RMSD = 6.5092 -------------------------------------------------------------------------------- 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 936 atoms RECEPTOR contains 1526 atoms INTERFACE contains 488 atoms INTERFACE LIGAND contains 112 atoms INTERFACE RECEPTOR contains 376 atoms TARGET INTERFACE RECEPTOR residues are SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 SVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM TARGET INTERFACE LIGAND residues are ILE 98D HIS 108D ASP 116D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D PHE 163D GLY 165D ALA 166D THR 167D TYR 170D IHDQDLGVFFGATY -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 488 atoms in TARGET INTERFACE 488 atoms in PREDICTION INTERFACE (projected) 376 atoms in TARGET INTERFACE RECEPTOR 376 atoms in PREDICTION INTERFACE RECEPTOR (projected) 936 atoms in TARGET LIGAND 936 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 68 matching residues out of a possible 68 with RMSD of 8.5875 The matching residues are: TARGET ILE 98D HIS 108D ASP 116D GLN 149D ASP 150D LEU 151D GLY 152D VAL 153D PHE 154D PHE 163D GLY 165D ALA 166D THR 167D TYR 170D SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 36A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 IHDQDLGVFFGATYSVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM PREDICTION ILE 98C HIS 108C ASP 116C GLN 149C ASP 150C LEU 151C GLY 152C VAL 153C PHE 154C PHE 163C GLY 165C ALA 166C THR 167C TYR 170C SER 3A VAL 4A PRO 5A TRP 6A ASP 32A THR 33A ILE 35A SER 37A HIS 39A PRO 40A ASP 41A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A SER 78A ILE 79A GLY 80A VAL 81A LYS 94A GLY 97A ALA 98A GLY 154A ASN 155A SER 156A GLY 157A ALA 179A THR 180A 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 IHDQDLGVFFGATYSVPWDTISHPDQDGNGHGTHVSIGVKGAGNSGATGVNVQSTYPGSTYASLGTSM -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 68 common out of 109 SIDE-CHAIN residues S_RMSD = 8.5875 -------------------------------------------------------------------------------- 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 = 0.0200 lrmsd = 27.8275 irmsdbb = 6.5092 classification = incorrect