-------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r T A R G E T -------------------------------------------------------------------------------- Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1403 atoms RECEPTOR contains 1880 atoms INTERFACE contains 1044 atoms INTERFACE LIGAND contains 442 atoms INTERFACE RECEPTOR contains 602 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP TARGET INTERFACE LIGAND residues are ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C ALA 181C DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPA -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B Renamed to : A B Matching the following chains: LIGAND: Target: C Prediction: B 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 B: 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: --SVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSL------------------ Alternative match returns: "ACAB" -------------------------------------------------------------------------------- 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 B 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 3146 atoms CALPHA contains 430 atoms BACKBONE contains 1720 atoms LIGAND contains 1404 atoms RECEPTOR contains 1742 atoms INTERFACE contains 852 atoms INTERFACE LIGAND contains 441 atoms INTERFACE RECEPTOR contains 411 atoms PREDICTION INTERFACE RECEPTOR residues are LEU 29A PHE 47A VAL 48A PRO 49A GLY 50A GLU 51A PRO 52A LYS 90A VAL 91A LEU 92A GLY 96A SER 97A GLY 98A SER 99A VAL 100A SER 101A SER 102A ILE 103A ALA 104A GLN 105A GLY 106A LEU 107A GLU 108A TRP 109A ALA 110A GLY 111A ASN 112A ASN 113A HIS 116A LEU 122A GLY 123A SER 124A PRO 125A SER 126A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A ASN 136A SER 137A ALA 138A THR 139A SER 140A ARG 141A GLY 142A VAL 143A VAL 145A SER 158A TYR 159A PRO 160A ARG 162A TYR 163A LFVPGEPKVLGSGSVSSIAQGLEWAGNNHLGSPSPSATLEQAVNSATSRGVVSYPRY PREDICTION INTERFACE LIGAND residues are PRO 4B LEU 23B SER 24B ALA 25B ASN 26B ARG 27B ALA 28B HIS 29B GLY 30B GLN 49B LEU 76B SER 77B ARG 106B ARG 127B ILE 128B GLU 129B LYS 130B TYR 131B SER 132B GLY 133B ALA 134B GLU 135B VAL 136B HIS 137B GLU 138B TYR 139B LYS 140B LEU 141B MET 142B SER 143B CYS 144B ASP 146B TRP 147B CYS 148B GLN 149B ASP 150B LEU 151B GLY 152B VAL 153B PHE 154B ARG 155B ASP 156B LEU 157B TRP 162B LEU 164B ALA 166B THR 167B GLU 168B PRO 169B TYR 170B HIS 171B VAL 172B VAL 173B VAL 174B PLSANRAHGQLSRRIEKYSGAEVHEYKLMSCDWCQDLGVFRDLWLATEPYHVVV -------------------------------------------------------------------------------- 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 17B ALA 18B ASN 19B TYR 21B LEU 33B THR 34B MET 35B ALA 36B PRO 37B GLY 38B HIS 39B GLY 40B ARG 41B HIS 42B CYS 43B PRO 44B LEU 45B PHE 46B VAL 47B SER 48B ASP 50B ASN 52B GLN 54B HIS 55B ASP 56B GLY 57B PHE 58B PRO 59B VAL 60B ARG 61B THR 63B ILE 82B SER 83B PHE 84B ARG 85B ALA 86B TYR 87B THR 88B THR 89B CYS 90B LEU 91B GLN 92B SER 93B THR 94B GLU 95B TRP 96B THR 111B GLY 112B PRO 113B VAL 114B LYS 115B ALA 161B PHE 163B ALA 178B PRO 179B PRO 180B ALA 181B VAL 28A LEU 29A ASP 30A THR 31A GLY 32A PHE 47A VAL 48A PRO 49A GLY 50A GLU 51A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A SER 95A GLY 96A SER 97A GLY 98A SER 99A VAL 100A SER 101A SER 102A ILE 103A ALA 104A LEU 107A ASN 119A LEU 120A SER 121A LEU 122A GLY 123A SER 124A PRO 125A SER 126A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 168A VAL 169A GLY 170A ALA 171A SER 180A PHE 181A SER 182A GLN 183A GLY 194A TYR 201A PRO 202A LEU 209A ASN 210A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A 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 28A LEU 29A ASP 30A THR 31A GLY 32A PHE 47A VAL 48A PRO 49A GLY 50A GLU 51A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A SER 95A GLY 96A SER 97A GLY 98A SER 99A VAL 100A SER 101A SER 102A ILE 103A ALA 104A LEU 107A ASN 119A LEU 120A SER 121A LEU 122A GLY 123A SER 124A PRO 125A SER 126A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 168A VAL 169A GLY 170A ALA 171A SER 180A PHE 181A SER 182A GLN 183A GLY 194A TYR 201A PRO 202A LEU 209A ASN 210A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A 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 1B ASP 2B PRO 3B PRO 4B PRO 5B VAL 6B HIS 7B ASP 8B THR 9B ASP 10B GLY 11B HIS 12B GLU 13B LEU 14B ARG 15B ALA 16B ASP 17B ALA 18B ASN 19B TYR 20B TYR 21B VAL 22B LEU 23B SER 24B ALA 25B ASN 26B ARG 27B ALA 28B HIS 29B GLY 30B GLY 31B GLY 32B LEU 33B THR 34B MET 35B ALA 36B PRO 37B GLY 38B HIS 39B GLY 40B ARG 41B HIS 42B CYS 43B PRO 44B LEU 45B PHE 46B VAL 47B SER 48B GLN 49B ASP 50B PRO 51B ASN 52B GLY 53B GLN 54B HIS 55B ASP 56B GLY 57B PHE 58B PRO 59B VAL 60B ARG 61B ILE 62B THR 63B PRO 64B TYR 65B GLY 66B VAL 67B ALA 68B PRO 69B SER 70B ASP 71B LYS 72B ILE 73B ILE 74B ARG 75B LEU 76B SER 77B THR 78B ASP 79B VAL 80B ARG 81B ILE 82B SER 83B PHE 84B ARG 85B ALA 86B TYR 87B THR 88B THR 89B CYS 90B LEU 91B GLN 92B SER 93B THR 94B GLU 95B TRP 96B HIS 97B ILE 98B ASP 99B SER 100B GLU 101B LEU 102B ALA 103B ALA 104B GLY 105B ARG 106B ARG 107B HIS 108B VAL 109B ILE 110B THR 111B GLY 112B PRO 113B VAL 114B LYS 115B ASP 116B PRO 117B SER 118B PRO 119B SER 120B GLY 121B ARG 122B GLU 123B ASN 124B ALA 125B PHE 126B ARG 127B ILE 128B GLU 129B LYS 130B TYR 131B SER 132B GLY 133B ALA 134B GLU 135B VAL 136B HIS 137B GLU 138B TYR 139B LYS 140B LEU 141B MET 142B SER 143B CYS 144B GLY 145B ASP 146B TRP 147B CYS 148B GLN 149B ASP 150B LEU 151B GLY 152B VAL 153B PHE 154B ARG 155B ASP 156B LEU 157B LYS 158B GLY 159B GLY 160B ALA 161B TRP 162B PHE 163B LEU 164B GLY 165B ALA 166B THR 167B GLU 168B PRO 169B TYR 170B HIS 171B VAL 172B VAL 173B VAL 174B PHE 175B LYS 176B LYS 177B ALA 178B PRO 179B PRO 180B ALA 181B 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 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 SVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSL PROJECTED RECEPTOR residues for PREDICTION SER 1A VAL 2A PRO 3A TRP 4A GLY 5A ILE 6A SER 7A ARG 8A VAL 9A GLN 10A ALA 11A PRO 12A ALA 13A ALA 14A HIS 15A ASN 16A ARG 17A GLY 18A LEU 19A THR 20A GLY 21A SER 22A GLY 23A VAL 24A LYS 25A VAL 26A ALA 27A VAL 28A LEU 29A ASP 30A THR 31A GLY 32A ILE 33A SER 34A THR 35A HIS 36A PRO 37A ASP 38A LEU 39A ASN 40A ILE 41A ARG 42A GLY 43A GLY 44A ALA 45A SER 46A PHE 47A VAL 48A PRO 49A GLY 50A GLU 51A PRO 52A SER 53A THR 54A GLN 55A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A ALA 65A GLY 66A THR 67A ILE 68A ALA 69A ALA 70A LEU 71A ASN 72A ASN 73A SER 74A ILE 75A GLY 76A VAL 77A LEU 78A GLY 79A VAL 80A ALA 81A PRO 82A SER 83A ALA 84A GLU 85A LEU 86A TYR 87A ALA 88A VAL 89A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A SER 95A GLY 96A SER 97A GLY 98A SER 99A VAL 100A SER 101A SER 102A ILE 103A ALA 104A GLN 105A GLY 106A LEU 107A GLU 108A TRP 109A ALA 110A GLY 111A ASN 112A ASN 113A GLY 114A MET 115A HIS 116A VAL 117A ALA 118A ASN 119A LEU 120A SER 121A LEU 122A GLY 123A SER 124A PRO 125A SER 126A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A ASN 136A SER 137A ALA 138A THR 139A SER 140A ARG 141A GLY 142A VAL 143A LEU 144A VAL 145A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A GLY 155A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 164A ASN 165A ALA 166A MET 167A ALA 168A VAL 169A GLY 170A ALA 171A THR 172A ASP 173A GLN 174A ASN 175A ASN 176A ASN 177A ARG 178A ALA 179A SER 180A PHE 181A SER 182A GLN 183A TYR 184A GLY 185A ALA 186A GLY 187A LEU 188A ASP 189A ILE 190A VAL 191A ALA 192A PRO 193A GLY 194A VAL 195A ASN 196A VAL 197A GLN 198A SER 199A THR 200A TYR 201A PRO 202A GLY 203A SER 204A THR 205A TYR 206A ALA 207A SER 208A LEU 209A ASN 210A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A HIS 218A VAL 219A ALA 220A GLY 221A ALA 222A ALA 223A ALA 224A LEU 225A VAL 226A LYS 227A GLN 228A LYS 229A ASN 230A PRO 231A SER 232A TRP 233A SER 234A ASN 235A VAL 236A GLN 237A ILE 238A ARG 239A ASN 240A HIS 241A LEU 242A LYS 243A ASN 244A THR 245A ALA 246A THR 247A SER 248A LEU 249A SVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSL -------------------------------------------------------------------------------- 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: 61 Number of Clashes: 10 TARGET NATIVE CONTACTS: 85 PREDICTION NO CONTACTS: 61 of which native: 0 and non-native: 61 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 57 PREDICTION INTERFACE RESIDUES: 54 of which native: 0 and non-native: 54 p(IR) = 0.0000 p(OP) = 1.0000 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 89 PREDICTION INTERFACE RESIDUES: 57 of which native: 38 and non-native: 19 p(IR) = 0.4270 p(OP) = 0.3333 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 9146.60 RECEPTOR ASA: 11621.80 COMPLEX ASA: 18969.40 IA = 1799.00 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 ALA 25B ASN 26B HIS 29B GLU 129B LYS 130B TYR 131B SER 132B GLY 133B ALA 134B GLU 135B VAL 136B GLU 138B LYS 140B MET 142B TRP 147B ASP 150B ARG 155B GLU 168B PRO 169B TYR 170B VAL 172B PRO 49A GLY 50A GLY 98A SER 99A VAL 100A SER 101A ALA 104A GLN 105A LEU 107A GLU 108A GLY 111A SER 124A PRO 125A SER 126A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A SER 137A ALA 138A ARG 141A ANHEKYSGAEVEKMWDREPYVPGGSVSAQLEGSPSPSATLEQAVSAR 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 4 ALA 6 VAL 4 LEU 2 ILE 0 MET 1 PHE 0 TYR 2 TRP 1 HIS 1 CYS 0 SER 7 THR 1 ASN 1 GLN 2 ASP 1 GLU 6 LYS 2 ARG 2 UNK 0 non-polar 22 (46.8%) polar 13 (27.7%) charged 12 (25.5%) 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: 26 of which native: 13 and non-native: 13 f(IR)_R = 0.3611 f(OP)_R = 0.5000 -------------------------------------------------------------------------------- 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 LEU 29A PHE 47A VAL 48A PRO 49A GLY 50A GLU 51A LYS 90A VAL 91A LEU 92A GLY 96A SER 97A GLY 98A SER 99A VAL 100A SER 101A SER 102A ILE 103A ALA 104A LEU 107A LEU 122A GLY 123A SER 124A PRO 125A SER 126A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A SER 158A TYR 159A PRO 160A ARG 162A TYR 163A LFVPGEKVLGSGSVSSIALLGSPSPSATLEQAVSYPRY -------------------------------------------------------------------------------- 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) = 0.8238 -------------------------------------------------------------------------------- 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) = 3.7160 -------------------------------------------------------------------------------- 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 2.9084 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 28A LEU 29A ASP 30A THR 31A GLY 32A PHE 47A GLU 51A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A VAL 100A SER 101A SER 102A ILE 103A ALA 104A LEU 107A ASN 119A LEU 120A SER 121A LEU 122A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 168A VAL 169A GLY 170A ALA 171A GLY 194A TYR 201A PRO 202A LEU 209A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 3.7160 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 1A VAL 2A PRO 3A TRP 4A GLY 5A ILE 6A SER 7A ARG 8A VAL 9A GLN 10A ALA 11A PRO 12A ALA 13A ALA 14A HIS 15A GLY 18A LEU 19A THR 20A GLY 21A SER 22A GLY 23A VAL 24A LYS 25A VAL 26A ALA 27A VAL 28A LEU 29A ASP 30A THR 31A GLY 32A ILE 33A SER 34A THR 35A HIS 36A PRO 37A ASP 38A LEU 39A ASN 40A ILE 41A ARG 42A GLY 43A GLY 44A ALA 45A SER 46A PHE 47A GLU 51A PRO 52A SER 53A THR 54A GLN 55A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A ALA 65A GLY 66A THR 67A ILE 68A ALA 69A ALA 70A LEU 71A ASN 72A ASN 73A SER 74A ILE 75A GLY 76A VAL 77A LEU 78A GLY 79A VAL 80A ALA 81A PRO 82A SER 83A ALA 84A GLU 85A LEU 86A TYR 87A ALA 88A VAL 89A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A VAL 100A SER 101A SER 102A ILE 103A ALA 104A GLN 105A GLY 106A LEU 107A GLU 108A TRP 109A ALA 110A GLY 111A ASN 112A ASN 113A GLY 114A MET 115A HIS 116A VAL 117A ALA 118A ASN 119A LEU 120A SER 121A LEU 122A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A ASN 136A SER 137A ALA 138A THR 139A SER 140A ARG 141A GLY 142A VAL 143A LEU 144A VAL 145A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A GLY 155A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 164A ASN 165A ALA 166A MET 167A ALA 168A VAL 169A GLY 170A ALA 171A THR 172A LEU 188A ASP 189A ILE 190A VAL 191A ALA 192A PRO 193A GLY 194A VAL 195A ASN 196A VAL 197A GLN 198A SER 199A THR 200A TYR 201A PRO 202A GLY 203A SER 204A THR 205A TYR 206A ALA 207A SER 208A LEU 209A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A HIS 218A VAL 219A ALA 220A GLY 221A ALA 222A ALA 223A ALA 224A LEU 225A VAL 226A LYS 227A GLN 228A LYS 229A ASN 230A SER 232A TRP 233A SER 234A ASN 235A VAL 236A GLN 237A ILE 238A ARG 239A ASN 240A HIS 241A LEU 242A LYS 243A ASN 244A THR 245A ALA 246A THR 247A SER 248A LEU 249A 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: 1.1314 11.8726 -31.6266 DISTANCE = 23.1609 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: 36 residues out of a possible 33 overlap with TARGET VAL 147A GLY 157A SER 158A ILE 159A ALA 163A ARG 164A MET 169A ALA 170A VAL 171A THR 174A SER 184A GLN 185A ASP 191A ILE 192A SER 201A VGSIARMAVTSQDIS -------------------------------------------------------------------------------- C A L C U L A T I O N o f L I G A N D R M S D -------------------------------------------------------------------------------- LIGAND RMSD calculated over 100 common out of 181 LIGAND residues L_RMSD = 30.8573 -------------------------------------------------------------------------------- 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) = 165.2095 -------------------------------------------------------------------------------- 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 VAL 147A GLY 157A SER 158A ILE 159A ALA 163A ARG 164A MET 169A ALA 170A VAL 171A THR 174A SER 184A GLN 185A ASP 191A ILE 192A SER 201A ALA 15A HIS 17A SER 24A LYS 27A ALA 29A VAL 30A ASP 32A ARG 44A GLY 45A GLY 46A ALA 47A PHE 49A VAL 50A PRO 51A ASN 60A GLY 61A THR 64A HIS 65A VAL 66A GLY 68A ASN 74A ASN 75A ILE 77A GLY 78A VAL 79A LEU 80A VAL 82A SER 85A ALA 86A GLN 107A GLY 108A LEU 109A GLU 110A VGSIARMAVTSQDISAHSKAVDRGGAFVPNGTHVGNNIGVLVSAQGLE -------------------------------------------------------------------------------- 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 12.2298 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 18B ASN 19B TYR 21B LEU 33B THR 34B MET 35B ALA 36B PRO 44B LEU 45B PHE 46B VAL 47B SER 48B ASP 50B ASN 52B GLN 54B HIS 55B ASP 56B GLY 57B PHE 58B PRO 59B VAL 60B ARG 61B THR 63B ILE 82B SER 83B PHE 84B SER 93B THR 94B GLU 95B TRP 96B THR 111B GLY 112B PHE 163B VAL 28A LEU 29A ASP 30A THR 31A GLY 32A PHE 47A GLU 51A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A VAL 100A SER 101A SER 102A ILE 103A ALA 104A LEU 107A ASN 119A LEU 120A SER 121A LEU 122A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 168A VAL 169A GLY 170A ALA 171A GLY 194A TYR 201A PRO 202A LEU 209A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A 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 = 12.2298 -------------------------------------------------------------------------------- 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 14.1748 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 18B ASN 19B TYR 21B LEU 33B THR 34B MET 35B ALA 36B PRO 44B LEU 45B PHE 46B VAL 47B SER 48B ASP 50B ASN 52B GLN 54B HIS 55B ASP 56B GLY 57B PHE 58B PRO 59B VAL 60B ARG 61B THR 63B ILE 82B SER 83B PHE 84B SER 93B THR 94B GLU 95B TRP 96B THR 111B GLY 112B PHE 163B VAL 28A LEU 29A ASP 30A THR 31A GLY 32A PHE 47A GLU 51A ASP 56A GLY 57A ASN 58A GLY 59A HIS 60A GLY 61A THR 62A HIS 63A VAL 64A LYS 90A VAL 91A LEU 92A GLY 93A ALA 94A VAL 100A SER 101A SER 102A ILE 103A ALA 104A LEU 107A ASN 119A LEU 120A SER 121A LEU 122A PRO 127A SER 128A ALA 129A THR 130A LEU 131A GLU 132A GLN 133A ALA 134A VAL 135A VAL 146A ALA 147A ALA 148A SER 149A GLY 150A ASN 151A SER 152A GLY 153A ALA 154A SER 156A ILE 157A SER 158A TYR 159A PRO 160A ALA 161A ARG 162A TYR 163A ALA 168A VAL 169A GLY 170A ALA 171A GLY 194A TYR 201A PRO 202A LEU 209A GLY 211A THR 212A SER 213A MET 214A ALA 215A THR 216A PRO 217A 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 = 14.1748 -------------------------------------------------------------------------------- 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 = 30.8573 irmsdbb = 12.2298 classification = incorrect