-------------------------------------------------------------------------------- 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 2966 atoms CALPHA contains 399 atoms BACKBONE contains 1596 atoms LIGAND contains 1338 atoms RECEPTOR contains 1628 atoms INTERFACE contains 1110 atoms INTERFACE LIGAND contains 451 atoms INTERFACE RECEPTOR contains 659 atoms TARGET INTERFACE RECEPTOR residues are ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B GLY 36B TYR 37B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B SER 142B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B TYR 180B LEU 181B GLU 182B GLY 183B GLY 184B LYS 185B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B GLN 214B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B IVSLNSGYHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSSGTSYPLAYPGQIMAYLEGGKDSCQGDSGGPVIVSWGSGCAQKNKPGVYT TARGET INTERFACE LIGAND residues are GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C ALA 177C QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFA -------------------------------------------------------------------------------- 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: B Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 T C: PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIGKSETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKFA P B: PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIGKSETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKFA RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 T B: IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN P A: IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQV-LGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAG-LEGG-DSCQGDSGGPVVCSGKLQGIVSWGSGCA-KNKPGVYTKVCNYVSWIKQTIASN Alternative match returns: "CBBA" -------------------------------------------------------------------------------- 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: ..........QLNLGGNYPL.................RKDACKS.........RGLPVGFSASATS.P.......YK.SFSMPVPLICDTA...................GDYFYLNNF.W.....................................................FA T C: PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIGKSETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKFA C C: PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIG-SETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKF- S C: PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIGKSETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKFA I B: IV..............SLNSGYHFCG..........SAAHCYKS.I........I....................YNSNTLN.D.M...............................ISGWGNTKSSGTSYP.....L............AYPGQI...M..A.YLEGGKDSCQGDSGGPV........IVSWGSGCAQKNKPGVYT................ T B: IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN C B: IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQV-LGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAG-LEGG-DSCQGDSGGPVVCSGKLQGIVSWGSGCA-KNKPGVYTKVCNYVSWIKQTIAS- S B: IVGGYTCGANTVPYQVSLNS..HFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNIN..............IVHPSYNSNTLNNDIMLIKLKSAASL...VASISLPTSCASAGTQCLISGWGNTKS.GTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIA.. -------------------------------------------------------------------------------- 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 B: 98.20 % -------------------------------------------------------------------------------- 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 2926 atoms CALPHA contains 395 atoms BACKBONE contains 1580 atoms LIGAND contains 1339 atoms RECEPTOR contains 1587 atoms INTERFACE contains 920 atoms INTERFACE LIGAND contains 468 atoms INTERFACE RECEPTOR contains 452 atoms PREDICTION INTERFACE RECEPTOR residues are ILE 16A VAL 17A GLY 18A GLY 19A TYR 20A THR 21A CYS 22A GLY 23A ALA 24A ASN 25A THR 26A LEU 33A ASN 34A SER 37A GLY 38A TYR 39A HIS 40A PHE 41A CYS 42A LYS 60A GLU 70A ASP 71A ASN 72A ILE 73A ASN 74A VAL 75A VAL 76A GLU 77A ASN 79A ARG 117A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A SER 147A GLY 148A THR 149A SER 150A TYR 151A PRO 152A ASP 153A VAL 154A LEU 155A LYS 156A CYS 157A LEU 158A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A IVGGYTCGANTLNSGYHFCKEDNINVVENRGWGNTKSSGTSYPDVLKCLGGDSCQGDWGSGC PREDICTION INTERFACE LIGAND residues are LEU 13B ASN 14B LEU 15B GLY 16B GLY 17B ASN 18B TYR 19B PRO 20B LEU 21B CYS 43B LEU 57B PRO 58B VAL 59B GLY 60B PHE 61B SER 62B ALA 63B SER 64B ALA 65B THR 66B SER 67B GLN 68B PRO 69B ARG 76B TYR 77B LYS 78B PHE 79B SER 80B PHE 81B SER 82B MET 83B PRO 84B VAL 85B PRO 86B LEU 87B ILE 88B CYS 89B ASP 90B THR 91B ALA 92B TRP 93B ALA 111B GLY 112B ASP 113B TYR 114B PHE 115B TYR 116B LEU 117B ASN 118B ASN 119B PHE 120B SER 121B TRP 122B SER 140B CYS 141B GLU 142B PHE 143B CYS 144B PHE 176B LNLGGNYPLCLPVGFSASATSQPRYKFSFSMPVPLICDTAWAGDYFYLNNFSWSCEFCF -------------------------------------------------------------------------------- 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 GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C ALA 177C ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B GLY 36B TYR 37B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B SER 142B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFAIVSLNSGYHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT PROJECTED INTERFACE residues for PREDICTION GLN 12B LEU 13B ASN 14B LEU 15B GLY 16B GLY 17B ASN 18B TYR 19B PRO 20B LEU 21B ARG 39B LYS 40B ASP 41B ALA 42B CYS 43B LYS 44B SER 45B ARG 55B GLY 56B LEU 57B PRO 58B VAL 59B GLY 60B PHE 61B SER 62B ALA 63B SER 64B ALA 65B THR 66B SER 67B PRO 69B TYR 77B LYS 78B SER 80B PHE 81B SER 82B MET 83B PRO 84B VAL 85B PRO 86B LEU 87B ILE 88B CYS 89B ASP 90B THR 91B ALA 92B GLY 112B ASP 113B TYR 114B PHE 115B TYR 116B LEU 117B ASN 118B ASN 119B PHE 120B TRP 122B PHE 176B ALA 177B ILE 16A VAL 17A SER 32A LEU 33A ASN 34A SER 37A GLY 38A TYR 39A HIS 40A PHE 41A CYS 42A GLY 43A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A ILE 63A ILE 73A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASP 102A MET 104A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A SER 147A GLY 148A THR 149A SER 150A TYR 151A PRO 152A LEU 158A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A MET 180A ALA 183A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFAIVSLNSGYHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT -------------------------------------------------------------------------------- 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 ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B GLY 36B TYR 37B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B SER 142B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B IVSLNSGYHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT PROJECTED RECEPTOR INTERFACE residues for PREDICTION ILE 16A VAL 17A SER 32A LEU 33A ASN 34A SER 37A GLY 38A TYR 39A HIS 40A PHE 41A CYS 42A GLY 43A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A ILE 63A ILE 73A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASP 102A MET 104A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A SER 147A GLY 148A THR 149A SER 150A TYR 151A PRO 152A LEU 158A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A MET 180A ALA 183A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A IVSLNSGYHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET PRO 2C VAL 3C VAL 4C ASP 5C SER 6C ASP 7C GLY 8C ASP 9C ALA 10C VAL 11C GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C TYR 22C THR 23C ILE 24C GLN 25C SER 26C ALA 27C ALA 28C ILE 29C GLY 30C PHE 31C ARG 32C GLY 33C GLY 34C LEU 35C SER 36C THR 37C LEU 38C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C TYR 46C VAL 47C TYR 48C GLU 49C ALA 50C PRO 51C GLU 52C THR 53C ASP 54C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C GLN 68C PRO 69C VAL 70C MET 71C GLN 72C LEU 73C GLY 74C SER 75C ARG 76C TYR 77C LYS 78C PHE 79C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C TRP 93C SER 94C ILE 95C GLY 96C LYS 97C SER 98C GLU 99C THR 100C ASN 101C GLY 102C GLY 103C ILE 104C SER 105C PHE 106C GLN 107C PRO 108C ILE 109C THR 110C ALA 111C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C SER 121C TRP 122C PHE 123C GLU 124C ALA 125C ARG 126C SER 127C THR 128C GLU 129C GLU 130C THR 131C GLY 132C VAL 133C TYR 134C LYS 135C LEU 136C ALA 137C ALA 138C CYS 139C SER 140C CYS 141C GLU 142C PHE 143C CYS 144C LYS 145C ILE 146C ALA 147C CYS 148C PRO 149C GLU 150C VAL 151C GLY 152C SER 153C PHE 154C ASN 155C VAL 156C ASN 157C GLY 158C ARG 159C THR 160C LEU 161C LEU 162C GLY 163C ILE 164C GLY 165C GLY 166C GLU 167C HIS 168C PHE 169C THR 170C VAL 171C GLN 172C PHE 173C GLN 174C LYS 175C PHE 176C ALA 177C PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIGKSETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKFA PROJECTED LIGAND residues for PREDICTION PRO 2B VAL 3B VAL 4B ASP 5B SER 6B ASP 7B GLY 8B ASP 9B ALA 10B VAL 11B GLN 12B LEU 13B ASN 14B LEU 15B GLY 16B GLY 17B ASN 18B TYR 19B PRO 20B LEU 21B TYR 22B THR 23B ILE 24B GLN 25B SER 26B ALA 27B ALA 28B ILE 29B GLY 30B PHE 31B ARG 32B GLY 33B GLY 34B LEU 35B SER 36B THR 37B LEU 38B ARG 39B LYS 40B ASP 41B ALA 42B CYS 43B LYS 44B SER 45B TYR 46B VAL 47B TYR 48B GLU 49B ALA 50B PRO 51B GLU 52B THR 53B ASP 54B ARG 55B GLY 56B LEU 57B PRO 58B VAL 59B GLY 60B PHE 61B SER 62B ALA 63B SER 64B ALA 65B THR 66B SER 67B GLN 68B PRO 69B VAL 70B MET 71B GLN 72B LEU 73B GLY 74B SER 75B ARG 76B TYR 77B LYS 78B PHE 79B SER 80B PHE 81B SER 82B MET 83B PRO 84B VAL 85B PRO 86B LEU 87B ILE 88B CYS 89B ASP 90B THR 91B ALA 92B TRP 93B SER 94B ILE 95B GLY 96B LYS 97B SER 98B GLU 99B THR 100B ASN 101B GLY 102B GLY 103B ILE 104B SER 105B PHE 106B GLN 107B PRO 108B ILE 109B THR 110B ALA 111B GLY 112B ASP 113B TYR 114B PHE 115B TYR 116B LEU 117B ASN 118B ASN 119B PHE 120B SER 121B TRP 122B PHE 123B GLU 124B ALA 125B ARG 126B SER 127B THR 128B GLU 129B GLU 130B THR 131B GLY 132B VAL 133B TYR 134B LYS 135B LEU 136B ALA 137B ALA 138B CYS 139B SER 140B CYS 141B GLU 142B PHE 143B CYS 144B LYS 145B ILE 146B ALA 147B CYS 148B PRO 149B GLU 150B VAL 151B GLY 152B SER 153B PHE 154B ASN 155B VAL 156B ASN 157B GLY 158B ARG 159B THR 160B LEU 161B LEU 162B GLY 163B ILE 164B GLY 165B GLY 166B GLU 167B HIS 168B PHE 169B THR 170B VAL 171B GLN 172B PHE 173B GLN 174B LYS 175B PHE 176B ALA 177B PVVDSDGDAVQLNLGGNYPLYTIQSAAIGFRGGLSTLRKDACKSYVYEAPETDRGLPVGFSASATSQPVMQLGSRYKFSFSMPVPLICDTAWSIGKSETNGGISFQPITAGDYFYLNNFSWFEARSTEETGVYKLAACSCEFCKIACPEVGSFNVNGRTLLGIGGEHFTVQFQKFA -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ILE 16B VAL 17B GLY 18B GLY 19B TYR 20B THR 21B CYS 22B GLY 23B ALA 24B ASN 25B THR 26B VAL 27B PRO 28B TYR 29B GLN 30B VAL 31B SER 32B LEU 33B ASN 34B SER 35B GLY 36B TYR 37B HIS 38B PHE 39B CYS 40B GLY 41B GLY 42B SER 43B LEU 44B ILE 45B ASN 46B SER 47B GLN 48B TRP 49B VAL 50B VAL 51B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B GLY 60B ILE 61B GLN 62B VAL 63B LEU 65B GLY 66B GLU 67B ASP 68B ASN 69B ILE 70B ASN 71B VAL 72B VAL 73B GLU 74B GLY 75B ASN 76B GLU 77B GLN 78B PHE 79B ILE 80B SER 81B ALA 82B SER 83B LYS 84B SER 85B ILE 86B VAL 87B HIS 88B PRO 89B SER 90B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASN 98B ASP 99B ILE 100B MET 101B LEU 102B ILE 103B LYS 104B LEU 105B LYS 106B SER 107B ALA 108B ALA 109B SER 110B LEU 111B ASN 112B SER 113B ARG 114B VAL 115B ALA 116B SER 117B ILE 118B SER 119B LEU 120B PRO 121B THR 122B SER 123B CYS 124B ALA 125B SER 126B ALA 127B GLY 128B THR 129B GLN 130B CYS 131B LEU 132B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B SER 142B GLY 143B THR 144B SER 145B TYR 146B PRO 147B ASP 148B VAL 149B LEU 150B LYS 151B CYS 152B LEU 153B LYS 154B ALA 155B PRO 156B ILE 157B LEU 158B SER 159B ASP 160B SER 161B SER 162B CYS 163B LYS 164B SER 165B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B THR 172B SER 173B ASN 174B MET 175B PHE 176B CYS 177B ALA 178B GLY 179B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B VAL 197B CYS 198B SER 199B GLY 200B LYS 201B LEU 202B GLN 203B GLY 204B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B LYS 223B VAL 224B CYS 225B ASN 226B TYR 227B VAL 228B SER 229B TRP 230B ILE 231B LYS 232B GLN 233B THR 234B ILE 235B ALA 236B SER 237B ASN 238B IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGLEGGDSCQGDSGGPVVCSGKLQGIVSWGSGCAKNKPGVYTKVCNYVSWIKQTIASN PROJECTED RECEPTOR residues for PREDICTION ILE 16A VAL 17A GLY 18A GLY 19A TYR 20A THR 21A CYS 22A GLY 23A ALA 24A ASN 25A THR 26A VAL 27A PRO 28A TYR 29A GLN 30A VAL 31A SER 32A LEU 33A ASN 34A SER 37A GLY 38A TYR 39A HIS 40A PHE 41A CYS 42A GLY 43A GLY 44A SER 45A LEU 46A ILE 47A ASN 48A SER 49A GLN 50A TRP 51A VAL 52A VAL 53A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A GLY 62A ILE 63A GLN 64A VAL 65A LEU 66A GLY 69A GLU 70A ASP 71A ASN 72A ILE 73A ASN 74A VAL 75A VAL 76A GLU 77A GLY 78A ASN 79A GLU 80A GLN 81A PHE 82A ILE 83A SER 84A ALA 85A SER 86A LYS 87A SER 88A ILE 89A VAL 90A HIS 91A PRO 92A SER 93A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASN 101A ASP 102A ILE 103A MET 104A LEU 105A ILE 106A LYS 107A LEU 108A LYS 109A SER 110A ALA 111A ALA 112A SER 113A LEU 114A ASN 115A SER 116A ARG 117A VAL 118A ALA 119A SER 120A ILE 121A SER 122A LEU 123A PRO 124A THR 125A SER 127A CYS 128A ALA 129A SER 130A ALA 132A GLY 133A THR 134A GLN 135A CYS 136A LEU 137A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A SER 147A GLY 148A THR 149A SER 150A TYR 151A PRO 152A ASP 153A VAL 154A LEU 155A LYS 156A CYS 157A LEU 158A LYS 159A ALA 160A PRO 161A ILE 162A LEU 163A SER 164A ASP 165A SER 166A SER 167A CYS 168A LYS 169A SER 170A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A THR 177A SER 178A ASN 179A MET 180A PHE 181A CYS 182A ALA 183A GLY 184A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A VAL 200A CYS 201A SER 202A GLY 203A LYS 204A LEU 209A GLN 210A GLY 211A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A LYS 230A VAL 231A CYS 232A ASN 233A TYR 234A VAL 235A SER 236A TRP 237A ILE 238A LYS 239A GLN 240A THR 241A ILE 242A ALA 243A SER 244A ASN 245A IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGLEGGDSCQGDSGGPVVCSGKLQGIVSWGSGCAKNKPGVYTKVCNYVSWIKQTIASN -------------------------------------------------------------------------------- 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: 64 Number of Clashes: 10 TARGET NATIVE CONTACTS: 73 PREDICTION NO CONTACTS: 64 of which native: 5 and non-native: 59 f(nat) = 0.0685 f(nonnat) = 0.9219 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 58 PREDICTION INTERFACE RESIDUES: 59 of which native: 48 and non-native: 11 p(IR) = 0.8276 p(OP) = 0.1864 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 87 PREDICTION INTERFACE RESIDUES: 62 of which native: 39 and non-native: 23 p(IR) = 0.4483 p(OP) = 0.3710 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 9081.20 RECEPTOR ASA: 9672.90 COMPLEX ASA: 17008.00 IA = 1746.10 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 ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C LEU 21C ARG 39C PRO 58C SER 62C ALA 63C LYS 78C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C PHE 176C SER 35B TYR 37B HIS 38B PHE 39B CYS 40B HIS 55B CYS 56B LYS 58B SER 93B ASN 94B LEU 96B SER 141B SER 142B GLY 143B THR 144B TYR 146B TYR 167B GLN 170B GLU 182B GLY 183B GLY 184B SER 187B CYS 188B GLN 189B GLY 190B SER 192B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B GLN 214B LYS 215B LYS 217B GLY 219B NLGGNYLRPSAKSMPVPLICDYFYLNFSYHFCHCKSNLSSGTYYQEGGSCQGSVSWGSGCAQKKG PREDICTION ASN 14B LEU 15B GLY 16B GLY 17B ASN 18B TYR 19B LEU 21B SER 62B ALA 63B SER 64B ALA 65B THR 66B LYS 78B SER 80B PHE 81B SER 82B MET 83B PRO 84B VAL 85B LEU 87B ILE 88B CYS 89B ASP 90B THR 91B PHE 115B TYR 116B ASN 118B PHE 120B TRP 122B GLU 142B PHE 143B GLY 18A GLY 19A TYR 20A THR 21A GLY 23A ALA 24A GLY 38A TYR 39A HIS 40A PHE 41A ASP 71A ASN 72A ILE 73A ASN 74A VAL 75A GLU 77A ASN 143A THR 144A LYS 145A SER 146A SER 147A GLY 148A THR 149A SER 150A TYR 151A PRO 152A ASP 153A VAL 154A LYS 156A CYS 191A GLN 192A CYS 220A NLGGNYLSASATKSFSMPVLICDTFYNFWEFGGYTGAGYHFDNINVENTKSSGTSYPDVKCQC TARGET residue composition PRO 3 GLY 9 ALA 2 VAL 2 LEU 5 ILE 1 MET 1 PHE 3 TYR 6 TRP 1 HIS 2 CYS 5 SER 10 THR 1 ASN 4 GLN 3 ASP 1 GLU 1 LYS 4 ARG 1 UNK 0 non-polar 27 (41.5%) polar 29 (44.6%) charged 9 (13.8%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 2 GLY 7 ALA 3 VAL 3 LEU 3 ILE 2 MET 1 PHE 5 TYR 5 TRP 1 HIS 1 CYS 3 SER 7 THR 5 ASN 6 GLN 1 ASP 3 GLU 2 LYS 3 ARG 0 UNK 0 non-polar 27 (42.9%) polar 27 (42.9%) charged 9 (14.3%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 27 PREDICTION LIGAND INTERFACE RESIDUES: 31 of which native: 21 and non-native: 10 f(IR)_L = 0.7778 f(OP)_L = 0.3226 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 38 PREDICTION RECEPTOR INTERFACE RESIDUES: 32 of which native: 11 and non-native: 21 f(IR)_R = 0.2895 f(OP)_R = 0.6562 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2966 atoms CALPHA contains 399 atoms BACKBONE contains 1596 atoms LIGAND contains 1324 atoms RECEPTOR contains 1579 atoms INTERFACE contains 1075 atoms INTERFACE LIGAND contains 446 atoms INTERFACE RECEPTOR contains 629 atoms TARGET INTERFACE RECEPTOR residues are ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B GLY 36B TYR 37B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B SER 142B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B IVSLNSGYHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT TARGET INTERFACE LIGAND residues are GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWF -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1075 atoms in TARGET INTERFACE 1075 atoms in PREDICTION INTERFACE (projected) 629 atoms in TARGET INTERFACE RECEPTOR 629 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1323 atoms in TARGET LIGAND 1323 atoms in PREDICTION LIGAND (projected) 1422 atoms in TARGET RECEPTOR 1422 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: 39 residues out of a possible 87 overlap with TARGET ILE 16A VAL 17A LEU 33A ASN 34A SER 37A GLY 38A TYR 39A HIS 40A PHE 41A CYS 42A LYS 60A ILE 73A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A SER 147A GLY 148A THR 149A SER 150A TYR 151A PRO 152A LEU 158A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A IVLNSGYHFCKIGWGNTKSSGTSYPLGGDSCQGDWGSGC -------------------------------------------------------------------------------- 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 174 common out of 176 LIGAND residues M_RMSD(L) = 0.0007 -------------------------------------------------------------------------------- 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 197 common out of 223 RECEPTOR residues M_RMSD(R) = 0.6338 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2966 atoms CALPHA contains 399 atoms BACKBONE contains 1596 atoms LIGAND contains 1324 atoms RECEPTOR contains 1422 atoms INTERFACE contains 1053 atoms INTERFACE LIGAND contains 446 atoms INTERFACE RECEPTOR contains 607 atoms TARGET INTERFACE LIGAND residues are GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWF TARGET INTERFACE RECEPTOR residues are ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B IVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1053 atoms in TARGET INTERFACE 1053 atoms in PREDICTION INTERFACE (projected) 607 atoms in TARGET INTERFACE RECEPTOR 607 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1323 atoms in TARGET LIGAND 1323 atoms in PREDICTION LIGAND (projected) 1422 atoms in TARGET RECEPTOR 1422 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 84 matching residues out of a possible 90 with RMSD of 0.6418 The matching residues are: TARGET ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B IVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT PREDICTION ILE 16A VAL 17A SER 32A LEU 33A ASN 34A SER 37A HIS 40A PHE 41A CYS 42A GLY 43A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A ILE 63A ILE 73A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASP 102A MET 104A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A GLY 148A THR 149A SER 150A TYR 151A PRO 152A LEU 158A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A MET 180A ALA 183A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A IVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.6338 The matching residues are: TARGET ILE 16B VAL 17B GLY 18B GLY 19B TYR 20B THR 21B CYS 22B GLY 23B ALA 24B ASN 25B THR 26B VAL 27B PRO 28B TYR 29B GLN 30B VAL 31B SER 32B LEU 33B ASN 34B SER 35B HIS 38B PHE 39B CYS 40B GLY 41B GLY 42B SER 43B LEU 44B ILE 45B ASN 46B SER 47B GLN 48B TRP 49B VAL 50B VAL 51B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B GLY 60B ILE 61B GLN 62B VAL 63B LEU 65B GLY 66B GLU 67B ASP 68B ASN 69B ILE 70B ASN 71B ILE 86B VAL 87B HIS 88B PRO 89B SER 90B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASN 98B ASP 99B ILE 100B MET 101B LEU 102B ILE 103B LYS 104B LEU 105B LYS 106B SER 107B ALA 108B ALA 109B SER 110B LEU 111B VAL 115B ALA 116B SER 117B ILE 118B SER 119B LEU 120B PRO 121B THR 122B SER 123B CYS 124B ALA 125B SER 126B ALA 127B GLY 128B THR 129B GLN 130B CYS 131B LEU 132B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B GLY 143B THR 144B SER 145B TYR 146B PRO 147B ASP 148B VAL 149B LEU 150B LYS 151B CYS 152B LEU 153B LYS 154B ALA 155B PRO 156B ILE 157B LEU 158B SER 159B ASP 160B SER 161B SER 162B CYS 163B LYS 164B SER 165B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B THR 172B SER 173B ASN 174B MET 175B PHE 176B CYS 177B ALA 178B GLY 179B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B VAL 197B CYS 198B SER 199B GLY 200B LYS 201B LEU 202B GLN 203B GLY 204B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B LYS 223B VAL 224B CYS 225B ASN 226B TYR 227B VAL 228B SER 229B TRP 230B ILE 231B LYS 232B GLN 233B THR 234B ILE 235B ALA 236B IVGGYTCGANTVPYQVSLNSHFCGGSLINSQWVVSAAHCYKSGIQVLGEDNINIVHPSYNSNTLNNDIMLIKLKSAASLVASISLPTSCASAGTQCLISGWGNTKSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGLEGGDSCQGDSGGPVVCSGKLQGIVSWGSGCAKNKPGVYTKVCNYVSWIKQTIA PREDICTION ILE 16A VAL 17A GLY 18A GLY 19A TYR 20A THR 21A CYS 22A GLY 23A ALA 24A ASN 25A THR 26A VAL 27A PRO 28A TYR 29A GLN 30A VAL 31A SER 32A LEU 33A ASN 34A SER 37A HIS 40A PHE 41A CYS 42A GLY 43A GLY 44A SER 45A LEU 46A ILE 47A ASN 48A SER 49A GLN 50A TRP 51A VAL 52A VAL 53A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A GLY 62A ILE 63A GLN 64A VAL 65A LEU 66A GLY 69A GLU 70A ASP 71A ASN 72A ILE 73A ASN 74A ILE 89A VAL 90A HIS 91A PRO 92A SER 93A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASN 101A ASP 102A ILE 103A MET 104A LEU 105A ILE 106A LYS 107A LEU 108A LYS 109A SER 110A ALA 111A ALA 112A SER 113A LEU 114A VAL 118A ALA 119A SER 120A ILE 121A SER 122A LEU 123A PRO 124A THR 125A SER 127A CYS 128A ALA 129A SER 130A ALA 132A GLY 133A THR 134A GLN 135A CYS 136A LEU 137A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A GLY 148A THR 149A SER 150A TYR 151A PRO 152A ASP 153A VAL 154A LEU 155A LYS 156A CYS 157A LEU 158A LYS 159A ALA 160A PRO 161A ILE 162A LEU 163A SER 164A ASP 165A SER 166A SER 167A CYS 168A LYS 169A SER 170A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A THR 177A SER 178A ASN 179A MET 180A PHE 181A CYS 182A ALA 183A GLY 184A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A VAL 200A CYS 201A SER 202A GLY 203A LYS 204A LEU 209A GLN 210A GLY 211A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A LYS 230A VAL 231A CYS 232A ASN 233A TYR 234A VAL 235A SER 236A TRP 237A ILE 238A LYS 239A GLN 240A THR 241A ILE 242A ALA 243A IVGGYTCGANTVPYQVSLNSHFCGGSLINSQWVVSAAHCYKSGIQVLGEDNINIVHPSYNSNTLNNDIMLIKLKSAASLVASISLPTSCASAGTQCLISGWGNTKSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGLEGGDSCQGDSGGPVVCSGKLQGIVSWGSGCAKNKPGVYTKVCNYVSWIKQTIA -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 174 target and 174 prediction residues TARGET LIGAND AVG COORDINATES: 11.1458 24.4605 15.2549 PREDICTION LIGAND AVG COORDINATES: -9.2405 8.1760 31.6761 DISTANCE = 30.8292 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: 59 residues out of a possible 57 overlap with TARGET ALA 24A ASN 25A THR 26A VAL 27A PRO 28A TYR 29A GLN 30A LEU 46A ASN 48A GLN 50A TRP 51A TYR 59A LYS 60A SER 61A GLY 62A ILE 63A VAL 65A LEU 66A GLY 69A GLU 70A ASN 72A GLU 80A PHE 82A ILE 83A SER 84A ALA 85A SER 86A LYS 87A SER 88A ILE 89A VAL 90A HIS 91A LEU 105A ILE 106A ALA 112A SER 113A ASN 115A LEU 163A ANTVPYQLNQWYKSGIVLGENEFISASKSIVHLIASNL -------------------------------------------------------------------------------- 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 174 common out of 176 LIGAND residues L_RMSD = 35.1865 -------------------------------------------------------------------------------- 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) = 87.5591 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1053 atoms in TARGET INTERFACE 1053 atoms in PREDICTION INTERFACE (projected) 607 atoms in TARGET INTERFACE RECEPTOR 607 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1323 atoms in TARGET LIGAND 1323 atoms in PREDICTION LIGAND (projected) 1422 atoms in TARGET RECEPTOR 1422 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 84 residues out of a possible 141 overlap with TARGET ALA 24A ASN 25A THR 26A VAL 27A PRO 28A TYR 29A GLN 30A LEU 46A ASN 48A GLN 50A TRP 51A TYR 59A LYS 60A SER 61A GLY 62A ILE 63A VAL 65A LEU 66A GLY 69A GLU 70A ASN 72A GLU 80A PHE 82A ILE 83A SER 84A ALA 85A SER 86A LYS 87A SER 88A ILE 89A VAL 90A HIS 91A LEU 105A ILE 106A ALA 112A SER 113A ASN 115A LEU 163A ASP 165A SER 166A THR 177A SER 178A ASN 179A MET 180A GLY 184A LEU 185A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A VAL 200A SER 202A GLY 203A LYS 204A ASN 233A TYR 234A VAL 235A SER 236A TRP 237A ILE 238A LEU 21B TYR 22B THR 23B ILE 24B GLN 25B SER 26B ALA 28B ILE 29B SER 36B SER 45B TYR 46B VAL 47B TYR 48B PRO 51B ASP 54B GLY 56B LEU 57B PRO 58B GLY 60B PHE 61B ALA 63B SER 64B ALA 65B THR 66B SER 67B LEU 73B SER 75B ARG 76B TYR 77B LYS 78B PHE 79B PHE 81B SER 82B MET 83B PRO 84B ANTVPYQLNQWYKSGIVLGENEFISASKSIVHLIASNLDSTSNMGLSGGPVVSGKNYVSWILYTIQSAISSYVYPDGLPGFASATSLSRYKFFSMP -------------------------------------------------------------------------------- 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 84 matching residues out of a possible 141 with RMSD of 7.9716 The matching residues are: TARGET GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFIVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT PREDICTION GLN 12B LEU 13B ASN 14B LEU 15B GLY 16B GLY 17B ASN 18B TYR 19B PRO 20B LEU 21B ARG 39B LYS 40B ASP 41B ALA 42B CYS 43B LYS 44B SER 45B ARG 55B GLY 56B LEU 57B PRO 58B VAL 59B GLY 60B PHE 61B SER 62B ALA 63B SER 64B ALA 65B THR 66B SER 67B PRO 69B TYR 77B LYS 78B SER 80B PHE 81B SER 82B MET 83B PRO 84B VAL 85B PRO 86B LEU 87B ILE 88B CYS 89B ASP 90B THR 91B ALA 92B GLY 112B ASP 113B TYR 114B PHE 115B TYR 116B LEU 117B ASN 118B ASN 119B PHE 120B TRP 122B PHE 176B ILE 16A VAL 17A SER 32A LEU 33A ASN 34A SER 37A HIS 40A PHE 41A CYS 42A GLY 43A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A ILE 63A ILE 73A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASP 102A MET 104A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A GLY 148A THR 149A SER 150A TYR 151A PRO 152A LEU 158A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A MET 180A ALA 183A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFIVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT -------------------------------------------------------------------------------- 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 141 common out of 148 INTERFACE residues I_RMSD = 7.9716 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2966 atoms CALPHA contains 399 atoms BACKBONE contains 1596 atoms LIGAND contains 1324 atoms RECEPTOR contains 1422 atoms INTERFACE contains 1053 atoms INTERFACE LIGAND contains 446 atoms INTERFACE RECEPTOR contains 607 atoms TARGET INTERFACE RECEPTOR residues are ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B IVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT TARGET INTERFACE LIGAND residues are GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWF -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1053 atoms in TARGET INTERFACE 1053 atoms in PREDICTION INTERFACE (projected) 607 atoms in TARGET INTERFACE RECEPTOR 607 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1323 atoms in TARGET LIGAND 1323 atoms in PREDICTION LIGAND (projected) 1422 atoms in TARGET RECEPTOR 1422 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 141 matching residues out of a possible 141 with RMSD of 8.3293 The matching residues are: TARGET GLN 12C LEU 13C ASN 14C LEU 15C GLY 16C GLY 17C ASN 18C TYR 19C PRO 20C LEU 21C ARG 39C LYS 40C ASP 41C ALA 42C CYS 43C LYS 44C SER 45C ARG 55C GLY 56C LEU 57C PRO 58C VAL 59C GLY 60C PHE 61C SER 62C ALA 63C SER 64C ALA 65C THR 66C SER 67C PRO 69C TYR 77C LYS 78C SER 80C PHE 81C SER 82C MET 83C PRO 84C VAL 85C PRO 86C LEU 87C ILE 88C CYS 89C ASP 90C THR 91C ALA 92C GLY 112C ASP 113C TYR 114C PHE 115C TYR 116C LEU 117C ASN 118C ASN 119C PHE 120C TRP 122C PHE 176C ILE 16B VAL 17B SER 32B LEU 33B ASN 34B SER 35B HIS 38B PHE 39B CYS 40B GLY 41B SER 52B ALA 53B ALA 54B HIS 55B CYS 56B TYR 57B LYS 58B SER 59B ILE 61B ILE 70B TYR 91B ASN 92B SER 93B ASN 94B THR 95B LEU 96B ASN 97B ASP 99B MET 101B ILE 133B SER 134B GLY 135B TRP 136B GLY 137B ASN 138B THR 139B LYS 140B SER 141B GLY 143B THR 144B SER 145B TYR 146B PRO 147B LEU 153B ALA 166B TYR 167B PRO 168B GLY 169B GLN 170B ILE 171B MET 175B ALA 178B LEU 181B GLU 182B GLY 183B GLY 184B ASP 186B SER 187B CYS 188B GLN 189B GLY 190B ASP 191B SER 192B GLY 193B GLY 194B PRO 195B VAL 196B ILE 205B VAL 206B SER 207B TRP 208B GLY 209B SER 210B GLY 211B CYS 212B ALA 213B LYS 215B ASN 216B LYS 217B PRO 218B GLY 219B VAL 220B TYR 221B THR 222B QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFIVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT PREDICTION GLN 12B LEU 13B ASN 14B LEU 15B GLY 16B GLY 17B ASN 18B TYR 19B PRO 20B LEU 21B ARG 39B LYS 40B ASP 41B ALA 42B CYS 43B LYS 44B SER 45B ARG 55B GLY 56B LEU 57B PRO 58B VAL 59B GLY 60B PHE 61B SER 62B ALA 63B SER 64B ALA 65B THR 66B SER 67B PRO 69B TYR 77B LYS 78B SER 80B PHE 81B SER 82B MET 83B PRO 84B VAL 85B PRO 86B LEU 87B ILE 88B CYS 89B ASP 90B THR 91B ALA 92B GLY 112B ASP 113B TYR 114B PHE 115B TYR 116B LEU 117B ASN 118B ASN 119B PHE 120B TRP 122B PHE 176B ILE 16A VAL 17A SER 32A LEU 33A ASN 34A SER 37A HIS 40A PHE 41A CYS 42A GLY 43A SER 54A ALA 55A ALA 56A HIS 57A CYS 58A TYR 59A LYS 60A SER 61A ILE 63A ILE 73A TYR 94A ASN 95A SER 96A ASN 97A THR 98A LEU 99A ASN 100A ASP 102A MET 104A ILE 138A SER 139A GLY 140A TRP 141A GLY 142A ASN 143A THR 144A LYS 145A SER 146A GLY 148A THR 149A SER 150A TYR 151A PRO 152A LEU 158A ALA 171A TYR 172A PRO 173A GLY 174A GLN 175A ILE 176A MET 180A ALA 183A LEU 185A GLU 186A GLY 187A GLY 188A ASP 189A SER 190A CYS 191A GLN 192A GLY 193A ASP 194A SER 195A GLY 196A GLY 197A PRO 198A VAL 199A ILE 212A VAL 213A SER 214A TRP 215A GLY 216A SER 217A GLY 219A CYS 220A ALA 221A LYS 222A ASN 223A LYS 224A PRO 225A GLY 226A VAL 227A TYR 228A THR 229A QLNLGGNYPLRKDACKSRGLPVGFSASATSPYKSFSMPVPLICDTAGDYFYLNNFWFIVSLNSHFCGSAAHCYKSIIYNSNTLNDMISGWGNTKSGTSYPLAYPGQIMALEGGDSCQGDSGGPVIVSWGSGCAKNKPGVYT -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 141 common out of 148 SIDE-CHAIN residues S_RMSD = 8.3293 -------------------------------------------------------------------------------- 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 = 0.0685 lrmsd = 35.1865 irmsdbb = 7.9716 classification = incorrect