-------------------------------------------------------------------------------- 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 3682 atoms CALPHA contains 349 atoms BACKBONE contains 1792 atoms LIGAND contains 2254 atoms RECEPTOR contains 1428 atoms INTERFACE contains 2143 atoms INTERFACE LIGAND contains 1253 atoms INTERFACE RECEPTOR contains 890 atoms TARGET INTERFACE RECEPTOR residues are G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G C 721G A 722G C 723G U 724G G 725G G 726G A 727G G 728G G 729G A 730G C 731G C 732G G 733G A 735G C 736G C 737G A 738G G 739G C 744G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G G 753G U 754G G 755G gguugaaggugcacuggaggaccgaccagcguugaaaagug TARGET INTERFACE LIGAND residues are LEU 5C LYS 6C PRO 7C LYS 8C LEU 9C CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C GLU 31C THR 32C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C LEU 44C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C ALA 53C PRO 54C GLN 55C ILE 56C LYS 57C GLN 58C SER 59C ALA 60C ASN 61C TYR 62C ASP 63C LYS 64C GLU 65C ASN 66C PHE 67C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C LYS 137C SER 138C GLU 139C PRO 140C ASN 141C TRP 142C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LYS 197C ILE 199C ARG 200C GLN 201C VAL 203C GLN 204C ASP 205C GLN 206C THR 208C ASN 209C LYS 210C GLU 211C TYR 212C SER 213C ASN 214C GLN 215C ASP 216C ILE 217C LYS 218C GLU 219C HIS 220C PHE 221C GLN 222C GLU 223C HIS 224C PHE 225C LEU 247C MET 250C THR 251C PRO 252C LEU 253C LEU 254C PHE 255C HIS 256C VAL 257C ASP 258C ILE 270C THR 271C ILE 272C GLU 273C ALA 274C GLU 275C ARG 283C LKPKLCPICLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQRQILYIIGCGYFDISKDSVQIAAKSEPNWWFVGDLARLDIFSPANYGEFRLKVIPTENHLKIRQVQDQTNKEYSNQDIKEHFQEHFLMTPLLFHVDITIEAER -------------------------------------------------------------------------------- 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: A RECEPTOR: Target: G Prediction: B Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 T C: NTNLKPKLQRFASATAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRS P A: --------------TAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRS RECEPTOR: 0 10 20 30 40 50 60 T G: ggcagcagguugaaggugcg------cacuggaggaccgaaccagggcacguugaaaagugcuugg--gcugcc P B: -gcagcagguugaaggugcguucgcgcacuggaggaccgaaccagggcacguugaaaagugcuuggaugcugcc Alternative match returns: "CGAB" -------------------------------------------------------------------------------- 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: ...LKPKL..........CPIC...L..LETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQ.RQ.IL....Y..I...................IGCG...Y...............FDISKDSVQIAAKSEPNW...WFVGDLARL...........DIFSPANYGEFR........L.KVIPTENHLK.IRQ.VQDQ.TNKEYSNQDIKEHFQEHF.....................L..MTPLLFHVD...........ITIEAE.......R. T C: NTNLKPKLQRFASATAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRS C C: ---------------AFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQS------------------------ S C: ...............AFACPICQENLTLL..NFKCCNAHSFD.AKFGYVNL...............QNRQQILEAGFYQAILDAVSDLLAS.....TILDIGCGEGFYSRKLQE....KTFYAFDISKDSVQIAA.......VNWFVGDLARLPIKDAS.DILLDIFSPANYGEFRRVLSKDGILIKVIPTENHL..............................ILSSQTASLT.TITAEQLQALL.......................IEAEIAVG..... I G: .......gguugaaggu..gcacuggaggaccg.accag....cguugaaaagug........... T G: ggcagcagguugaaggugcgcacuggaggaccgaaccagggcacguugaaaagugcuugggcugcc C G: ----gcagguugaagguGCgCacuggaggaccgaaccAGGGCaCguugaaaaGu------------ S G: ----ggcagcagguugaaggugcgc--------acuggaggaccgaaccagggcacguugaaaagugcuugggcugcc-------------- -------------------------------------------------------------------------------- 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 A with TARGET CHAIN C: 100.00 % RECEPTOR PREDICTION CHAIN B with TARGET CHAIN G: 89.00 % -------------------------------------------------------------------------------- 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 3717 atoms CALPHA contains 342 atoms BACKBONE contains 1806 atoms LIGAND contains 2144 atoms RECEPTOR contains 1573 atoms INTERFACE contains 1377 atoms INTERFACE LIGAND contains 813 atoms INTERFACE RECEPTOR contains 564 atoms PREDICTION INTERFACE RECEPTOR residues are G 696B C 697B A 698B A 735B C 736B C 737B A 738B G 739B G 740B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B G 753B G 759B G 760B G 763B C 764B U 765B G 766B C 767B C 768B gcaaccaggguugaaaaggggcugcc PREDICTION INTERFACE LIGAND residues are THR 15A ALA 16A PHE 17A ALA 18A CYS 19A PRO 20A ILE 21A CYS 22A GLN 23A GLU 24A ASN 25A LEU 26A THR 27A CYS 35A CYS 36A ASN 37A HIS 39A PHE 41A LEU 51A ALA 52A PRO 53A GLN 54A ILE 55A LYS 56A GLN 57A SER 58A ALA 59A ASN 60A TYR 61A ASP 62A ASN 65A PHE 66A ARG 69A LYS 93A THR 95A THR 96A THR 97A ASP 100A ILE 101A GLY 102A CYS 103A GLY 104A GLU 105A PHE 124A ASP 125A ILE 126A SER 127A LYS 128A ASP 129A SER 130A VAL 131A PHE 146A VAL 147A GLY 148A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A PRO 154A ILE 155A LYS 156A ASP 157A ALA 158A SER 159A MET 160A ASP 161A ILE 162A LEU 163A LEU 164A ASP 165A ILE 166A PHE 167A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLY 173A GLU 174A PHE 175A ARG 176A ARG 177A VAL 178A LEU 179A SER 180A LYS 181A ASP 182A GLY 183A ILE 184A LYS 187A VAL 188A ILE 189A PRO 190A GLU 222A PHE 224A SER 248A MET 249A THR 250A LEU 253A ALA 280A PHE 281A ARG 282A SER 283A TAFACPICQENLTCCNHFLAPQIKQSANYDNFRKTTTDIGCGEFDISKDSVFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGIKVIPEFSMTLAFRS -------------------------------------------------------------------------------- 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 CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C GLU 31C THR 32C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C LEU 44C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C ALA 53C PRO 54C GLN 55C ILE 56C LYS 57C GLN 58C SER 59C ALA 60C ASN 61C TYR 62C ASP 63C LYS 64C GLU 65C ASN 66C PHE 67C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C LYS 137C SER 138C GLU 139C PRO 140C ASN 141C TRP 142C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LYS 197C ILE 199C ARG 200C GLN 201C VAL 203C GLN 204C ASP 205C GLN 206C THR 208C ASN 209C LYS 210C GLU 211C TYR 212C SER 213C ASN 214C GLN 215C ASP 216C ILE 217C LYS 218C GLU 219C HIS 220C PHE 221C GLN 222C GLU 223C HIS 224C PHE 225C LEU 247C MET 250C THR 251C PRO 252C LEU 253C LEU 254C PHE 255C HIS 256C VAL 257C ASP 258C ILE 270C THR 271C ILE 272C GLU 273C ALA 274C GLU 275C ARG 283C G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G C 721G A 722G C 723G U 724G G 725G G 726G A 727G G 728G G 729G A 730G C 731G C 732G G 733G A 735G C 736G C 737G A 738G G 739G C 744G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G G 753G U 754G G 755G CPICLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQRQILYIIGCGYFDISKDSVQIAAKSEPNWWFVGDLARLDIFSPANYGEFRLKVIPTENHLKIRQVQDQTNKEYSNQDIKEHFQEHFLMTPLLFHVDITIEAERgguugaaggugcacuggaggaccgaccagcguugaaaagug PROJECTED INTERFACE residues for PREDICTION CYS 19A PRO 20A ILE 21A CYS 22A LEU 26A LEU 29A GLU 30A THR 31A ASN 32A PHE 33A LYS 34A CYS 35A CYS 36A ASN 37A ALA 38A HIS 39A SER 40A PHE 41A ASP 42A LEU 43A ALA 44A LYS 45A PHE 46A GLY 47A TYR 48A VAL 49A ASN 50A LEU 51A ALA 52A PRO 53A GLN 54A ILE 55A LYS 56A GLN 57A SER 58A ALA 59A ASN 60A TYR 61A ASP 62A LYS 63A GLU 64A ASN 65A PHE 66A GLN 67A ARG 69A GLN 70A ILE 72A LEU 73A TYR 78A ILE 81A ILE 101A GLY 102A CYS 103A GLY 104A TYR 108A PHE 124A ASP 125A ILE 126A SER 127A LYS 128A ASP 129A SER 130A VAL 131A GLN 132A ILE 133A ALA 134A ALA 135A LYS 136A SER 137A GLU 138A PRO 139A ASN 140A TRP 141A TRP 145A PHE 146A VAL 147A GLY 148A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A ASP 165A ILE 166A PHE 167A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLY 173A GLU 174A PHE 175A ARG 176A LEU 185A LYS 187A VAL 188A ILE 189A PRO 190A THR 191A GLU 192A ASN 193A HIS 194A LEU 195A LYS 196A ILE 198A ARG 199A GLN 200A VAL 202A GLN 203A ASP 204A GLN 205A THR 207A ASN 208A LYS 209A GLU 210A TYR 211A SER 212A ASN 213A GLN 214A ASP 215A ILE 216A LYS 217A GLU 218A HIS 219A PHE 220A GLN 221A GLU 222A HIS 223A PHE 224A LEU 246A MET 249A THR 250A PRO 251A LEU 252A LEU 253A PHE 254A HIS 255A VAL 256A ASP 257A ILE 269A THR 270A ILE 271A GLU 272A ALA 273A GLU 274A ARG 282A G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 714B C 721B A 722B C 723B U 724B G 725B G 726B A 727B G 728B G 729B A 730B C 731B C 732B G 733B A 735B C 736B C 737B A 738B G 739B C 744B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B G 753B U 754B G 755B CPICLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQRQILYIIGCGYFDISKDSVQIAAKSEPNWWFVGDLARLDIFSPANYGEFRLKVIPTENHLKIRQVQDQTNKEYSNQDIKEHFQEHFLMTPLLFHVDITIEAERgguugaaggugcacuggaggaccgaccagcguugaaaagug -------------------------------------------------------------------------------- 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 G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G C 721G A 722G C 723G U 724G G 725G G 726G A 727G G 728G G 729G A 730G C 731G C 732G G 733G A 735G C 736G C 737G A 738G G 739G C 744G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G G 753G U 754G G 755G gguugaaggugcacuggaggaccgaccagcguugaaaagug PROJECTED RECEPTOR INTERFACE residues for PREDICTION G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 714B C 721B A 722B C 723B U 724B G 725B G 726B A 727B G 728B G 729B A 730B C 731B C 732B G 733B A 735B C 736B C 737B A 738B G 739B C 744B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B G 753B U 754B G 755B gguugaaggugcacuggaggaccgaccagcguugaaaagug -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET THR 16C ALA 17C PHE 18C ALA 19C CYS 20C PRO 21C ILE 22C CYS 23C GLN 24C GLU 25C ASN 26C LEU 27C THR 28C LEU 29C LEU 30C GLU 31C THR 32C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C LEU 44C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C ALA 53C PRO 54C GLN 55C ILE 56C LYS 57C GLN 58C SER 59C ALA 60C ASN 61C TYR 62C ASP 63C LYS 64C GLU 65C ASN 66C PHE 67C GLN 68C ASN 69C ARG 70C GLN 71C GLN 72C ILE 73C LEU 74C GLU 75C ALA 76C GLY 77C PHE 78C TYR 79C GLN 80C ALA 81C ILE 82C LEU 83C ASP 84C ALA 85C VAL 86C SER 87C ASP 88C LEU 89C LEU 90C ALA 91C SER 92C SER 93C LYS 94C THR 95C THR 96C THR 97C THR 98C ILE 99C LEU 100C ASP 101C ILE 102C GLY 103C CYS 104C GLY 105C GLU 106C GLY 107C PHE 108C TYR 109C SER 110C ARG 111C LYS 112C LEU 113C GLN 114C GLU 115C SER 116C HIS 117C SER 118C GLU 119C LYS 120C THR 121C PHE 122C TYR 123C ALA 124C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C LYS 137C SER 138C GLU 139C PRO 140C ASN 141C TRP 142C ALA 143C VAL 144C ASN 145C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C PRO 155C ILE 156C LYS 157C ASP 158C ALA 159C SER 160C MET 161C ASP 162C ILE 163C LEU 164C LEU 165C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C ARG 178C VAL 179C LEU 180C SER 181C LYS 182C ASP 183C GLY 184C ILE 185C LEU 186C ILE 187C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LYS 197C GLU 198C ILE 199C ARG 200C GLN 201C ARG 202C VAL 203C GLN 204C ASP 205C GLN 206C LEU 207C THR 208C ASN 209C LYS 210C GLU 211C TYR 212C SER 213C ASN 214C GLN 215C ASP 216C ILE 217C LYS 218C GLU 219C HIS 220C PHE 221C GLN 222C GLU 223C HIS 224C PHE 225C THR 226C ILE 227C LEU 228C SER 229C SER 230C GLN 231C THR 232C ALA 233C SER 234C LEU 235C THR 236C LYS 237C THR 238C ILE 239C THR 240C ALA 241C GLU 242C GLN 243C LEU 244C GLN 245C ALA 246C LEU 247C LEU 248C SER 249C MET 250C THR 251C PRO 252C LEU 253C LEU 254C PHE 255C HIS 256C VAL 257C ASP 258C GLN 259C SER 260C LYS 261C ILE 262C ASP 263C TRP 264C SER 265C GLN 266C LEU 267C THR 268C GLU 269C ILE 270C THR 271C ILE 272C GLU 273C ALA 274C GLU 275C ILE 276C ALA 277C VAL 278C GLY 279C LYS 280C ALA 281C PHE 282C ARG 283C SER 284C TAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRS PROJECTED LIGAND residues for PREDICTION THR 15A ALA 16A PHE 17A ALA 18A CYS 19A PRO 20A ILE 21A CYS 22A GLN 23A GLU 24A ASN 25A LEU 26A THR 27A LEU 28A LEU 29A GLU 30A THR 31A ASN 32A PHE 33A LYS 34A CYS 35A CYS 36A ASN 37A ALA 38A HIS 39A SER 40A PHE 41A ASP 42A LEU 43A ALA 44A LYS 45A PHE 46A GLY 47A TYR 48A VAL 49A ASN 50A LEU 51A ALA 52A PRO 53A GLN 54A ILE 55A LYS 56A GLN 57A SER 58A ALA 59A ASN 60A TYR 61A ASP 62A LYS 63A GLU 64A ASN 65A PHE 66A GLN 67A ASN 68A ARG 69A GLN 70A GLN 71A ILE 72A LEU 73A GLU 74A ALA 75A GLY 76A PHE 77A TYR 78A GLN 79A ALA 80A ILE 81A LEU 82A ASP 83A ALA 84A VAL 85A SER 86A ASP 87A LEU 88A LEU 89A ALA 90A SER 91A SER 92A LYS 93A THR 94A THR 95A THR 96A THR 97A ILE 98A LEU 99A ASP 100A ILE 101A GLY 102A CYS 103A GLY 104A GLU 105A GLY 106A PHE 107A TYR 108A SER 109A ARG 110A LYS 111A LEU 112A GLN 113A GLU 114A SER 115A HIS 116A SER 117A GLU 118A LYS 119A THR 120A PHE 121A TYR 122A ALA 123A PHE 124A ASP 125A ILE 126A SER 127A LYS 128A ASP 129A SER 130A VAL 131A GLN 132A ILE 133A ALA 134A ALA 135A LYS 136A SER 137A GLU 138A PRO 139A ASN 140A TRP 141A ALA 142A VAL 143A ASN 144A TRP 145A PHE 146A VAL 147A GLY 148A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A PRO 154A ILE 155A LYS 156A ASP 157A ALA 158A SER 159A MET 160A ASP 161A ILE 162A LEU 163A LEU 164A ASP 165A ILE 166A PHE 167A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLY 173A GLU 174A PHE 175A ARG 176A ARG 177A VAL 178A LEU 179A SER 180A LYS 181A ASP 182A GLY 183A ILE 184A LEU 185A ILE 186A LYS 187A VAL 188A ILE 189A PRO 190A THR 191A GLU 192A ASN 193A HIS 194A LEU 195A LYS 196A GLU 197A ILE 198A ARG 199A GLN 200A ARG 201A VAL 202A GLN 203A ASP 204A GLN 205A LEU 206A THR 207A ASN 208A LYS 209A GLU 210A TYR 211A SER 212A ASN 213A GLN 214A ASP 215A ILE 216A LYS 217A GLU 218A HIS 219A PHE 220A GLN 221A GLU 222A HIS 223A PHE 224A THR 225A ILE 226A LEU 227A SER 228A SER 229A GLN 230A THR 231A ALA 232A SER 233A LEU 234A THR 235A LYS 236A THR 237A ILE 238A THR 239A ALA 240A GLU 241A GLN 242A LEU 243A GLN 244A ALA 245A LEU 246A LEU 247A SER 248A MET 249A THR 250A PRO 251A LEU 252A LEU 253A PHE 254A HIS 255A VAL 256A ASP 257A GLN 258A SER 259A LYS 260A ILE 261A ASP 262A TRP 263A SER 264A GLN 265A LEU 266A THR 267A GLU 268A ILE 269A THR 270A ILE 271A GLU 272A ALA 273A GLU 274A ILE 275A ALA 276A VAL 277A GLY 278A LYS 279A ALA 280A PHE 281A ARG 282A SER 283A TAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRS -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET G 694G C 695G A 696G G 697G C 698G A 699G G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 710G C 711G G 720G C 721G A 722G C 723G U 724G G 725G G 726G A 727G G 728G G 729G A 730G C 731G C 732G G 733G A 734G A 735G C 736G C 737G A 738G G 739G G 740G G 741G C 742G A 743G C 744G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G G 753G U 754G G 755G C 756G U 757G U 758G G 759G G 760G G 763G C 764G U 765G G 766G C 767G C 768G gcagcagguugaaggugcgcacuggaggaccgaaccagggcacguugaaaagugcuugggcugcc PROJECTED RECEPTOR residues for PREDICTION G 696B C 697B A 698B G 699B C 700B A 701B G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 712B C 713B G 714B C 721B A 722B C 723B U 724B G 725B G 726B A 727B G 728B G 729B A 730B C 731B C 732B G 733B A 734B A 735B C 736B C 737B A 738B G 739B G 740B G 741B C 742B A 743B C 744B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B G 753B U 754B G 755B C 756B U 757B U 758B G 759B G 760B G 763B C 764B U 765B G 766B C 767B C 768B gcagcagguugaaggugcgcacuggaggaccgaaccagggcacguugaaaagugcuugggcugcc -------------------------------------------------------------------------------- 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: 65 Number of Clashes: 67 TARGET NATIVE CONTACTS: 115 PREDICTION NO CONTACTS: 65 of which native: 5 and non-native: 60 f(nat) = 0.0435 f(nonnat) = 0.9231 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 147 PREDICTION INTERFACE RESIDUES: 104 of which native: 67 and non-native: 37 p(IR) = 0.4558 p(OP) = 0.3558 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 41 PREDICTION INTERFACE RESIDUES: 26 of which native: 14 and non-native: 12 p(IR) = 0.3415 p(OP) = 0.4615 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 13169.00 RECEPTOR ASA: 15082.60 COMPLEX ASA: 26248.70 IA = 2002.90 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 2C THR 3C ASN 4C LEU 5C LYS 6C PRO 7C LYS 8C LEU 9C GLN 10C ARG 11C PHE 12C ALA 13C SER 14C ALA 15C THR 16C ALA 17C PHE 18C ALA 19C CYS 20C PRO 21C ILE 22C CYS 23C GLN 24C GLU 25C ASN 26C LEU 27C THR 28C LEU 29C LEU 30C GLU 31C THR 32C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C LEU 44C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C ALA 53C PRO 54C GLN 55C ILE 56C LYS 57C GLN 58C SER 59C ALA 60C ASN 61C TYR 62C ASP 63C LYS 64C GLU 65C ASN 66C PHE 67C GLN 68C ASN 69C ARG 70C GLN 71C GLN 72C ILE 73C LEU 74C GLU 75C ALA 76C GLY 77C PHE 78C TYR 79C GLN 80C ALA 81C ILE 82C LEU 83C ASP 84C ALA 85C VAL 86C SER 87C ASP 88C LEU 89C LEU 90C ALA 91C SER 92C SER 93C LYS 94C THR 95C THR 96C THR 97C THR 98C ILE 99C LEU 100C ASP 101C ILE 102C GLY 103C CYS 104C GLY 105C GLU 106C GLY 107C PHE 108C TYR 109C SER 110C ARG 111C LYS 112C LEU 113C GLN 114C GLU 115C SER 116C HIS 117C SER 118C GLU 119C LYS 120C THR 121C PHE 122C TYR 123C ALA 124C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C LYS 137C SER 138C GLU 139C PRO 140C ASN 141C TRP 142C ALA 143C VAL 144C ASN 145C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C PRO 155C ILE 156C LYS 157C ASP 158C ALA 159C SER 160C MET 161C ASP 162C ILE 163C LEU 164C LEU 165C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C ARG 178C VAL 179C LEU 180C SER 181C LYS 182C ASP 183C GLY 184C ILE 185C LEU 186C ILE 187C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LYS 197C GLU 198C ILE 199C ARG 200C GLN 201C ARG 202C VAL 203C GLN 204C ASP 205C GLN 206C LEU 207C THR 208C ASN 209C LYS 210C GLU 211C TYR 212C SER 213C ASN 214C GLN 215C ASP 216C ILE 217C LYS 218C GLU 219C HIS 220C PHE 221C GLN 222C GLU 223C HIS 224C PHE 225C THR 226C ILE 227C LEU 228C SER 229C SER 230C GLN 231C THR 232C ALA 233C SER 234C LEU 235C THR 236C LYS 237C THR 238C ILE 239C THR 240C ALA 241C GLU 242C GLN 243C LEU 244C GLN 245C ALA 246C LEU 247C LEU 248C SER 249C MET 250C THR 251C PRO 252C LEU 253C LEU 254C PHE 255C HIS 256C VAL 257C ASP 258C GLN 259C SER 260C LYS 261C ILE 262C ASP 263C TRP 264C SER 265C GLN 266C LEU 267C THR 268C GLU 269C ILE 270C THR 271C ILE 272C GLU 273C ALA 274C GLU 275C ILE 276C ALA 277C VAL 278C GLY 279C LYS 280C ALA 281C PHE 282C ARG 283C SER 284C G 693G G 694G C 695G A 696G G 697G C 698G A 699G G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 710G C 711G G 720G C 721G A 722G C 723G U 724G G 725G G 726G A 727G G 728G G 729G A 730G C 731G C 732G G 733G A 734G A 735G C 736G C 737G A 738G G 739G G 740G G 741G C 742G A 743G C 744G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G G 753G U 754G G 755G C 756G U 757G U 758G G 759G G 760G G 763G C 764G U 765G G 766G C 767G C 768G NTNLKPKLQRFASATAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRSggcagcagguugaaggugcgcacuggaggaccgaaccagggcacguugaaaagugcuugggcugcc PREDICTION THR 15A ALA 16A PHE 17A ALA 18A CYS 19A PRO 20A ILE 21A CYS 22A GLN 23A GLU 24A ASN 25A LEU 26A THR 27A LEU 28A LEU 29A GLU 30A THR 31A ASN 32A PHE 33A LYS 34A CYS 35A CYS 36A ASN 37A ALA 38A HIS 39A SER 40A PHE 41A ASP 42A LEU 43A ALA 44A LYS 45A PHE 46A GLY 47A TYR 48A VAL 49A ASN 50A LEU 51A ALA 52A PRO 53A GLN 54A ILE 55A LYS 56A GLN 57A SER 58A ALA 59A ASN 60A TYR 61A ASP 62A LYS 63A GLU 64A ASN 65A PHE 66A GLN 67A ASN 68A ARG 69A GLN 70A GLN 71A ILE 72A LEU 73A GLU 74A ALA 75A GLY 76A PHE 77A TYR 78A GLN 79A ALA 80A ILE 81A LEU 82A ASP 83A ALA 84A VAL 85A SER 86A ASP 87A LEU 88A LEU 89A ALA 90A SER 91A SER 92A LYS 93A THR 94A THR 95A THR 96A THR 97A ILE 98A LEU 99A ASP 100A ILE 101A GLY 102A CYS 103A GLY 104A GLU 105A GLY 106A PHE 107A TYR 108A SER 109A ARG 110A LYS 111A LEU 112A GLN 113A GLU 114A SER 115A HIS 116A SER 117A GLU 118A LYS 119A THR 120A PHE 121A TYR 122A ALA 123A PHE 124A ASP 125A ILE 126A SER 127A LYS 128A ASP 129A SER 130A VAL 131A GLN 132A ILE 133A ALA 134A ALA 135A LYS 136A SER 137A GLU 138A PRO 139A ASN 140A TRP 141A ALA 142A VAL 143A ASN 144A TRP 145A PHE 146A VAL 147A GLY 148A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A PRO 154A ILE 155A LYS 156A ASP 157A ALA 158A SER 159A MET 160A ASP 161A ILE 162A LEU 163A LEU 164A ASP 165A ILE 166A PHE 167A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLY 173A GLU 174A PHE 175A ARG 176A ARG 177A VAL 178A LEU 179A SER 180A LYS 181A ASP 182A GLY 183A ILE 184A LEU 185A ILE 186A LYS 187A VAL 188A ILE 189A PRO 190A THR 191A GLU 192A ASN 193A HIS 194A LEU 195A LYS 196A GLU 197A ILE 198A ARG 199A GLN 200A ARG 201A VAL 202A GLN 203A ASP 204A GLN 205A LEU 206A THR 207A ASN 208A LYS 209A GLU 210A TYR 211A SER 212A ASN 213A GLN 214A ASP 215A ILE 216A LYS 217A GLU 218A HIS 219A PHE 220A GLN 221A GLU 222A HIS 223A PHE 224A THR 225A ILE 226A LEU 227A SER 228A SER 229A GLN 230A THR 231A ALA 232A SER 233A LEU 234A THR 235A LYS 236A THR 237A ILE 238A THR 239A ALA 240A GLU 241A GLN 242A LEU 243A GLN 244A ALA 245A LEU 246A LEU 247A SER 248A MET 249A THR 250A PRO 251A LEU 252A LEU 253A PHE 254A HIS 255A VAL 256A ASP 257A GLN 258A SER 259A LYS 260A ILE 261A ASP 262A TRP 263A SER 264A GLN 265A LEU 266A THR 267A GLU 268A ILE 269A THR 270A ILE 271A GLU 272A ALA 273A GLU 274A ILE 275A ALA 276A VAL 277A GLY 278A LYS 279A ALA 280A PHE 281A ARG 282A SER 283A G 696B C 697B A 698B G 699B C 700B A 701B G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 712B C 713B G 714B U 715B U 716B C 717B G 718B C 719B G 720B C 721B A 722B C 723B U 724B G 725B G 726B A 727B G 728B G 729B A 730B C 731B C 732B G 733B A 734B A 735B C 736B C 737B A 738B G 739B G 740B G 741B C 742B A 743B C 744B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B G 753B U 754B G 755B C 756B U 757B U 758B G 759B G 760B A 761B U 762B G 763B C 764B U 765B G 766B C 767B C 768B TAFACPICQENLTLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQNRQQILEAGFYQAILDAVSDLLASSKTTTTILDIGCGEGFYSRKLQESHSEKTFYAFDISKDSVQIAAKSEPNWAVNWFVGDLARLPIKDASMDILLDIFSPANYGEFRRVLSKDGILIKVIPTENHLKEIRQRVQDQLTNKEYSNQDIKEHFQEHFTILSSQTASLTKTITAEQLQALLSMTPLLFHVDQSKIDWSQLTEITIEAEIAVGKAFRSgcagcagguugaaggugcguucgcgcacuggaggaccgaaccagggcacguugaaaagugcuuggaugcugcc TARGET residue composition PRO 8 GLY 9 ALA 25 VAL 10 LEU 29 ILE 22 MET 2 PHE 17 TYR 7 TRP 3 HIS 6 CYS 5 SER 23 THR 19 ASN 15 GLN 20 ASP 16 GLU 18 LYS 20 ARG 9 UNK 66 non-polar 125 (35.8%) polar 89 (25.5%) charged 69 (19.8%) unknown 66 (18.9%) PREDICTION residue composition PRO 7 GLY 9 ALA 23 VAL 10 LEU 27 ILE 22 MET 2 PHE 16 TYR 7 TRP 3 HIS 6 CYS 5 SER 22 THR 18 ASN 13 GLN 19 ASP 16 GLU 18 LYS 18 ARG 8 UNK 73 non-polar 119 (34.8%) polar 84 (24.6%) charged 66 (19.3%) unknown 73 (21.3%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 283 PREDICTION LIGAND INTERFACE RESIDUES: 269 of which native: 269 and non-native: 0 f(IR)_L = 0.9505 f(OP)_L = 0.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 66 PREDICTION RECEPTOR INTERFACE RESIDUES: 73 of which native: 65 and non-native: 8 f(IR)_R = 0.9848 f(OP)_R = 0.1096 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3682 atoms CALPHA contains 349 atoms BACKBONE contains 1792 atoms LIGAND contains 1946 atoms RECEPTOR contains 868 atoms INTERFACE contains 1914 atoms INTERFACE LIGAND contains 1155 atoms INTERFACE RECEPTOR contains 759 atoms TARGET INTERFACE RECEPTOR residues are G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G G 726G A 727G G 728G G 729G A 730G C 731G C 732G G 733G A 735G C 736G C 737G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G gguugaaggugacuggaggaccgaccguugaaaau TARGET INTERFACE LIGAND residues are CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C GLU 31C THR 32C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C LEU 44C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C ALA 53C PRO 54C GLN 55C ILE 56C LYS 57C GLN 58C SER 59C ALA 60C ASN 61C TYR 62C ASP 63C LYS 64C GLU 65C ASN 66C PHE 67C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C LYS 137C SER 138C GLU 139C PRO 140C ASN 141C TRP 142C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LYS 197C ILE 199C ARG 200C GLN 201C VAL 203C GLN 204C ASP 205C GLN 206C THR 208C ASN 209C LYS 210C GLU 211C TYR 212C SER 213C ASN 214C GLN 215C ASP 216C ILE 217C LYS 218C GLU 219C HIS 220C PHE 221C GLN 222C GLU 223C HIS 224C PHE 225C LEU 247C MET 250C THR 251C PRO 252C LEU 253C LEU 254C PHE 255C HIS 256C VAL 257C ASP 258C CPICLLETNFKCCNAHSFDLAKFGYVNLAPQIKQSANYDKENFQRQILYIIGCGYFDISKDSVQIAAKSEPNWWFVGDLARLDIFSPANYGEFRLKVIPTENHLKIRQVQDQTNKEYSNQDIKEHFQEHFLMTPLLFHVD -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1914 atoms in TARGET INTERFACE 1914 atoms in PREDICTION INTERFACE (projected) 759 atoms in TARGET INTERFACE RECEPTOR 759 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1295 atoms in TARGET LIGAND 1295 atoms in PREDICTION LIGAND (projected) 692 atoms in TARGET RECEPTOR 692 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: 11 residues out of a possible 35 overlap with TARGET A 735B C 736B C 737B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B accguugaaaa -------------------------------------------------------------------------------- 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 166 common out of 283 LIGAND residues M_RMSD(L) = 1.3112 -------------------------------------------------------------------------------- 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 32 common out of 66 RECEPTOR residues M_RMSD(R) = 16.9291 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 3682 atoms CALPHA contains 349 atoms BACKBONE contains 1792 atoms LIGAND contains 1295 atoms RECEPTOR contains 455 atoms INTERFACE contains 1026 atoms INTERFACE LIGAND contains 649 atoms INTERFACE RECEPTOR contains 377 atoms TARGET INTERFACE LIGAND residues are CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LEU 247C CPICLLNFKCCNAHSFDAKFGYVNLQRQILYIIGCGYFDISKDSVQIAAWFVGDLARLDIFSPANYGEFRLKVIPTENHLL TARGET INTERFACE RECEPTOR residues are G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G A 735G C 736G C 737G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G gguugaaggugacugaccguugaaaau -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1232 atoms in TARGET INTERFACE 1232 atoms in PREDICTION INTERFACE (projected) 583 atoms in TARGET INTERFACE RECEPTOR 583 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1295 atoms in TARGET LIGAND 1295 atoms in PREDICTION LIGAND (projected) 692 atoms in TARGET RECEPTOR 692 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 27 matching residues out of a possible 41 with RMSD of 16.9938 The matching residues are: TARGET G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G A 735G C 736G C 737G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G gguugaaggugacugaccguugaaaau PREDICTION G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 714B A 722B C 723B U 724B G 725B A 735B C 736B C 737B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B U 754B gguugaaggugacugaccguugaaaau Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 16.9291 The matching residues are: TARGET G 697G C 698G A 699G G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G A 734G A 735G C 736G C 737G A 743G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G gcagguugaaggugacugaaccaguugaaaau PREDICTION G 699B C 700B A 701B G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 714B A 722B C 723B U 724B G 725B A 734B A 735B C 736B C 737B A 743B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B U 754B gcagguugaaggugacugaaccaguugaaaau -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 166 target and 166 prediction residues TARGET LIGAND AVG COORDINATES: -11.5464 -6.2782 -14.9683 PREDICTION LIGAND AVG COORDINATES: -33.2587 -16.0643 5.3479 DISTANCE = 31.3040 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: 76 residues out of a possible 81 overlap with TARGET THR 31A ASN 32A PHE 33A ALA 38A PHE 41A LEU 43A ALA 44A LYS 45A PHE 46A TYR 48A VAL 49A LEU 51A ALA 52A GLN 54A ILE 55A LYS 56A ARG 69A GLN 70A GLN 71A ILE 72A LEU 73A TYR 78A ALA 80A THR 97A ILE 98A LEU 99A GLY 102A HIS 116A SER 117A GLU 118A LYS 119A THR 120A PHE 121A TYR 122A PHE 124A GLN 132A ALA 134A LYS 136A GLU 138A PRO 139A ASN 140A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A PRO 154A LYS 156A ASP 157A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLU 174A PHE 175A TNFAFLAKFYVLAQIKRQQILYATILGHSEKTFYFQAKEPNDLARLPKDSPANYEF -------------------------------------------------------------------------------- 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 166 common out of 283 LIGAND residues L_RMSD = 40.8040 -------------------------------------------------------------------------------- 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) = 132.3429 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1232 atoms in TARGET INTERFACE 1232 atoms in PREDICTION INTERFACE (projected) 583 atoms in TARGET INTERFACE RECEPTOR 583 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1295 atoms in TARGET LIGAND 1295 atoms in PREDICTION LIGAND (projected) 692 atoms in TARGET RECEPTOR 692 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 59 residues out of a possible 108 overlap with TARGET THR 31A ASN 32A PHE 33A ALA 38A PHE 41A LEU 43A ALA 44A LYS 45A PHE 46A TYR 48A VAL 49A LEU 51A ALA 52A GLN 54A ILE 55A LYS 56A ARG 69A GLN 70A GLN 71A ILE 72A LEU 73A TYR 78A ALA 80A THR 97A ILE 98A LEU 99A GLY 102A HIS 116A SER 117A GLU 118A LYS 119A THR 120A PHE 121A TYR 122A PHE 124A GLN 132A ALA 134A LYS 136A GLU 138A PRO 139A ASN 140A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A PRO 154A LYS 156A ASP 157A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLU 174A PHE 175A SER 264A LEU 266A GLU 268A ILE 271A ALA 273A LYS 279A PHE 281A A 698B G 699B C 700B A 707B G 714B U 715B U 716B C 717B G 718B C 719B TNFAFLAKFYVLAQIKRQQILYATILGHSEKTFYFQAKEPNDLARLPKDSPANYEFSLEIAKFagcaguucgc -------------------------------------------------------------------------------- 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 59 matching residues out of a possible 108 with RMSD of 22.2755 The matching residues are: TARGET CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LEU 247C G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G A 735G C 736G C 737G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G CPICLLNFKCCNAHSFDAKFGYVNLQRQILYIIGCGYFDISKDSVQIAAWFVGDLARLDIFSPANYGEFRLKVIPTENHLLgguugaaggugacugaccguugaaaau PREDICTION CYS 19A PRO 20A ILE 21A CYS 22A LEU 26A LEU 29A ASN 32A PHE 33A LYS 34A CYS 35A CYS 36A ASN 37A ALA 38A HIS 39A SER 40A PHE 41A ASP 42A ALA 44A LYS 45A PHE 46A GLY 47A TYR 48A VAL 49A ASN 50A LEU 51A GLN 67A ARG 69A GLN 70A ILE 72A LEU 73A TYR 78A ILE 81A ILE 101A GLY 102A CYS 103A GLY 104A TYR 108A PHE 124A ASP 125A ILE 126A SER 127A LYS 128A ASP 129A SER 130A VAL 131A GLN 132A ILE 133A ALA 134A ALA 135A TRP 145A PHE 146A VAL 147A GLY 148A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A ASP 165A ILE 166A PHE 167A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLY 173A GLU 174A PHE 175A ARG 176A LEU 185A LYS 187A VAL 188A ILE 189A PRO 190A THR 191A GLU 192A ASN 193A HIS 194A LEU 195A LEU 246A G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 714B A 722B C 723B U 724B G 725B A 735B C 736B C 737B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B U 754B CPICLLNFKCCNAHSFDAKFGYVNLQRQILYIIGCGYFDISKDSVQIAAWFVGDLARLDIFSPANYGEFRLKVIPTENHLLgguugaaggugacugaccguugaaaau -------------------------------------------------------------------------------- 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 108 common out of 193 INTERFACE residues I_RMSD = 22.2755 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3682 atoms CALPHA contains 349 atoms BACKBONE contains 1792 atoms LIGAND contains 1295 atoms RECEPTOR contains 455 atoms INTERFACE contains 1026 atoms INTERFACE LIGAND contains 649 atoms INTERFACE RECEPTOR contains 377 atoms TARGET INTERFACE RECEPTOR residues are G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G A 735G C 736G C 737G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G gguugaaggugacugaccguugaaaau TARGET INTERFACE LIGAND residues are CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LEU 247C CPICLLNFKCCNAHSFDAKFGYVNLQRQILYIIGCGYFDISKDSVQIAAWFVGDLARLDIFSPANYGEFRLKVIPTENHLL -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1232 atoms in TARGET INTERFACE 1232 atoms in PREDICTION INTERFACE (projected) 583 atoms in TARGET INTERFACE RECEPTOR 583 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1295 atoms in TARGET LIGAND 1295 atoms in PREDICTION LIGAND (projected) 692 atoms in TARGET RECEPTOR 692 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 108 matching residues out of a possible 108 with RMSD of 21.7764 The matching residues are: TARGET CYS 20C PRO 21C ILE 22C CYS 23C LEU 27C LEU 30C ASN 33C PHE 34C LYS 35C CYS 36C CYS 37C ASN 38C ALA 39C HIS 40C SER 41C PHE 42C ASP 43C ALA 45C LYS 46C PHE 47C GLY 48C TYR 49C VAL 50C ASN 51C LEU 52C GLN 68C ARG 70C GLN 71C ILE 73C LEU 74C TYR 79C ILE 82C ILE 102C GLY 103C CYS 104C GLY 105C TYR 109C PHE 125C ASP 126C ILE 127C SER 128C LYS 129C ASP 130C SER 131C VAL 132C GLN 133C ILE 134C ALA 135C ALA 136C TRP 146C PHE 147C VAL 148C GLY 149C ASP 150C LEU 151C ALA 152C ARG 153C LEU 154C ASP 166C ILE 167C PHE 168C SER 169C PRO 170C ALA 171C ASN 172C TYR 173C GLY 174C GLU 175C PHE 176C ARG 177C LEU 186C LYS 188C VAL 189C ILE 190C PRO 191C THR 192C GLU 193C ASN 194C HIS 195C LEU 196C LEU 247C G 700G G 701G U 702G U 703G G 704G A 705G A 706G G 707G G 708G U 709G G 720G A 722G C 723G U 724G G 725G A 735G C 736G C 737G G 745G U 746G U 747G G 748G A 749G A 750G A 751G A 752G U 754G CPICLLNFKCCNAHSFDAKFGYVNLQRQILYIIGCGYFDISKDSVQIAAWFVGDLARLDIFSPANYGEFRLKVIPTENHLLgguugaaggugacugaccguugaaaau PREDICTION CYS 19A PRO 20A ILE 21A CYS 22A LEU 26A LEU 29A ASN 32A PHE 33A LYS 34A CYS 35A CYS 36A ASN 37A ALA 38A HIS 39A SER 40A PHE 41A ASP 42A ALA 44A LYS 45A PHE 46A GLY 47A TYR 48A VAL 49A ASN 50A LEU 51A GLN 67A ARG 69A GLN 70A ILE 72A LEU 73A TYR 78A ILE 81A ILE 101A GLY 102A CYS 103A GLY 104A TYR 108A PHE 124A ASP 125A ILE 126A SER 127A LYS 128A ASP 129A SER 130A VAL 131A GLN 132A ILE 133A ALA 134A ALA 135A TRP 145A PHE 146A VAL 147A GLY 148A ASP 149A LEU 150A ALA 151A ARG 152A LEU 153A ASP 165A ILE 166A PHE 167A SER 168A PRO 169A ALA 170A ASN 171A TYR 172A GLY 173A GLU 174A PHE 175A ARG 176A LEU 185A LYS 187A VAL 188A ILE 189A PRO 190A THR 191A GLU 192A ASN 193A HIS 194A LEU 195A LEU 246A G 702B G 703B U 704B U 705B G 706B A 707B A 708B G 709B G 710B U 711B G 714B A 722B C 723B U 724B G 725B A 735B C 736B C 737B G 745B U 746B U 747B G 748B A 749B A 750B A 751B A 752B U 754B CPICLLNFKCCNAHSFDAKFGYVNLQRQILYIIGCGYFDISKDSVQIAAWFVGDLARLDIFSPANYGEFRLKVIPTENHLLgguugaaggugacugaccguugaaaau -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 108 common out of 193 SIDE-CHAIN residues S_RMSD = 21.7764 -------------------------------------------------------------------------------- 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 = 0.0435 lrmsd = 40.8040 irmsdbb = 22.2755 classification = incorrect