-------------------------------------------------------------------------------- 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 6034 atoms CALPHA contains 728 atoms BACKBONE contains 2912 atoms LIGAND contains 3017 atoms RECEPTOR contains 3017 atoms INTERFACE contains 2170 atoms INTERFACE LIGAND contains 1085 atoms INTERFACE RECEPTOR contains 1085 atoms TARGET INTERFACE RECEPTOR residues are LEU 569A TYR 570A PHE 571A GLN 572A GLY 573A SER 574A ARG 575A GLU 576A PHE 577A LYS 578A GLN 579A LYS 580A TYR 581A ASP 582A TYR 583A PHE 584A ARG 585A LYS 586A LEU 588A ARG 604A ARG 627A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 710A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A GLY 834A LEU 835A GLY 836A ASP 837A VAL 838A ASP 839A VAL 840A ASN 841A ASP 842A TRP 843A ARG 844A GLN 845A HIS 846A SER 847A ILE 848A TYR 849A LYS 850A ASN 851A GLY 852A TYR 853A CYS 854A PRO 855A ASN 856A HIS 857A PRO 858A VAL 859A ILE 860A GLN 861A TRP 862A PHE 863A TRP 864A LYS 865A ALA 866A VAL 867A LEU 868A LEU 869A ASP 871A ALA 872A GLU 873A LYS 874A ARG 875A ILE 876A VAL 888A ASN 891A GLY 892A PHE 893A ALA 894A GLU 895A PRO 902A GLN 903A LEU 904A PHE 905A THR 906A ILE 907A GLN 909A GLY 911A SER 912A PRO 913A LEU 928A PRO 929A PRO 930A TYR 931A GLU 932A THR 933A PHE 934A GLU 935A ASP 936A LEU 937A ARG 938A GLU 939A LYFQGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE TARGET INTERFACE LIGAND residues are LEU 569B TYR 570B PHE 571B GLN 572B GLY 573B SER 574B ARG 575B GLU 576B PHE 577B LYS 578B GLN 579B LYS 580B TYR 581B ASP 582B TYR 583B PHE 584B ARG 585B LYS 586B LEU 588B ARG 604B ARG 627B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B HIS 703B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 710B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B GLY 834B LEU 835B GLY 836B ASP 837B VAL 838B ASP 839B VAL 840B ASN 841B ASP 842B TRP 843B ARG 844B GLN 845B HIS 846B SER 847B ILE 848B TYR 849B LYS 850B ASN 851B GLY 852B TYR 853B CYS 854B PRO 855B ASN 856B HIS 857B PRO 858B VAL 859B ILE 860B GLN 861B TRP 862B PHE 863B TRP 864B LYS 865B ALA 866B VAL 867B LEU 868B LEU 869B ASP 871B ALA 872B GLU 873B LYS 874B ARG 875B ILE 876B VAL 888B ASN 891B GLY 892B PHE 893B ALA 894B GLU 895B PRO 902B GLN 903B LEU 904B PHE 905B THR 906B ILE 907B GLN 909B GLY 911B SER 912B PRO 913B LEU 928B PRO 929B PRO 930B TYR 931B GLU 932B THR 933B PHE 934B GLU 935B ASP 936B LEU 937B ARG 938B GLU 939B LYFQGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Matching the following chains: LIGAND: Target: B Prediction: B RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 20 330 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 2200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 T B: LYFQGSREFKQKYDYFRKKLKKPADIPNRFE-KLHRNNIFEESYRRI-SVKRPDVLKARLWIEFE-EKGLDYGGVAREWFFLLSKE-FNPYYGLFEYSATDNYTLQINPNSGLCNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYK--LGKQITLND-ESVDSEYYNSLKWILENDPTELDL-FCIDEENFGQTYQVDLKPNGSEI-VTNENKREYIDLVIQWRFVNRVQKQ-NAFLEGFTELLPIDLIKIFDENELELL-CGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLL-DAEKRIRLLQFVTGTSRVP-NGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLLAVE---- P B: LYFEGSREFKQKYDYFRKKLKKPADIPNRFEMKLHRNNIFEESYRRIMSVKRPDVLKARLWIEFESEKGLDYGGVAREWFFLLSKEMFNPYYGLFEYSATDNYTLQINPNSGL-NEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKMMLGKQITLNDMESVDSEYYNSLKWILENDPTELDLMFCIDEENFGQTYQVDLKPNGSEIMVTNENKREYIDLVIQWRFVNRVQKQMNAFLEGFTELLPIDLIKIFDENELELLMCGLGDVDVNDWRQHSIYKN-YCPNHPVIQWFWKAVLLMDAEKRIRLLQFVTGTSRVPMNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLL---MAVE RECEPTOR: 0 10 20 330 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 2200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 T A: LYFQGSREFKQKYDYFRKKLKKPADIPNRFE-KLHRNNIFEESYRRI-SVKRPDVLKARLWIEFE-EKGLDYGGVAREWFFLLSKE-FNPYYGLFEYSATDNYTLQINPNSGLCNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYK--LGKQITLND-ESVDSEYYNSLKWILENDPTELDL-FCIDEENFGQTYQVDLKPNGSEI-VTNENKREYIDLVIQWRFVNRVQKQ-NAFLEGFTELLPIDLIKIFDENELELL-CGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLL-DAEKRIRLLQFVTGTSRVP-NGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLLAVE---- P A: LYFEGSREFKQKYDYFRKKLKKPADIPNRFEMKLHRNNIFEESYRRIMSVKRPDVLKARLWIEFESEKGLDYGGVAREWFFLLSKEMFNPYYGLFEYSATDNYTLQINPNSGL-NEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKMMLGKQITLNDMESVDSEYYNSLKWILENDPTELDLMFCIDEENFGQTYQVDLKPNGSEIMVTNENKREYIDLVIQWRFVNRVQKQMNAFLEGFTELLPIDLIKIFDENELELLMCGLGDVDVNDWRQHSIYKN-YCPNHPVIQWFWKAVLLMDAEKRIRLLQFVTGTSRVPMNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLL---MAVE Alternative match returns: "ABAB" -------------------------------------------------------------------------------- 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 B: LYFQGSREFKQKYDYFRK.L..............R.....................R........GLDYGGVAREWFFL..K..........................................AGLAVFHGKLLD.F..............................................................................................F...L....I..F..NELELLCGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLLDAEKRI...........V.NGFAE......PQLFTI.Q.GSP..............LPPYETFEDLRE...... T B: LYFQGSREFKQKYDYFRKKLKKPADIPNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLCNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTELDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLLAVE C B: --------------------------PNRFEklhRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGL-NED-LSYFTFIGRVAGLAVF-GKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTeLDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQ-SIYKN-YCPN-PVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRA-TCFNRLDLPPYETFEDLRE------ S B: KRDLVQKLKILRQELSQ.......CRIEVSREEIFEESYRQVKR..................YGGVAREWLYLLSHELNPYYGLFQYSRDDIYTLQINPDSAVNPEHLSYFHFVGRIGAVFHGHYIDGGFTLPFYK..LGKSITLDDELVDPDLHNSLVWILE.......................................................IEAQFLALQKGFNEVIPQHLLKTFDEKELELIICGL................................................................................................................ I A: LYFQGSREFKQKYDYFRK.L..............R.....................R........GLDYGGVAREWFFL..K..........................................AGLAVFHGKLLD.F..............................................................................................F...L....I..F..NELELLCGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLLDAEKRI...........V.NGFAE......PQLFTI.Q.GSP..............LPPYETFEDLRE...... T A: LYFQGSREFKQKYDYFRKKLKKPADIPNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLCNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTELDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKNGYCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLLAVE C A: --------------------------PNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGL-NEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTeLDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKN-YCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLRE------ S A: KRDLVQKLKILRQELSQ.......CRIEVSREEIFEESYRQVKR..................YGGVAREWLYLLSHELNPYYGLFQYSRDDIYTLQINPDSAVNPEHLSYFHFVGRIGAVFHGHYIDGGFTLPFYK..LGKSITLDDELVDPDLHNSLVWILE.......................................................IEAQFLALQKGFNEVIPQHLLKTFDEKELELIICGL................................................................................................................ -------------------------------------------------------------------------------- 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 B: 95.70 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 95.70 % -------------------------------------------------------------------------------- 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 6312 atoms CALPHA contains 752 atoms BACKBONE contains 3008 atoms LIGAND contains 3156 atoms RECEPTOR contains 3156 atoms INTERFACE contains 2079 atoms INTERFACE LIGAND contains 1101 atoms INTERFACE RECEPTOR contains 978 atoms PREDICTION INTERFACE RECEPTOR residues are LEU 1A TYR 2A PHE 3A GLU 4A GLY 5A SER 6A ARG 7A GLU 8A PHE 9A LYS 10A GLN 11A LYS 12A TYR 13A THR 100A ASP 101A TYR 103A THR 104A PHE 142A ILE 144A ARG 145A PRO 146A TYR 148A LYS 149A LEU 152A GLY 153A LYS 154A GLN 155A ILE 156A THR 157A LEU 158A ASN 159A ASP 160A MET 161A GLU 162A SER 163A VAL 164A ASP 165A SER 166A GLU 167A TYR 168A TYR 169A ASN 170A SER 171A LEU 172A LYS 173A TRP 174A ILE 175A LEU 176A GLU 177A ASN 178A ASP 179A PRO 180A THR 181A GLU 182A LEU 183A ASP 184A LEU 185A MET 186A PHE 187A ILE 209A MET 210A VAL 211A THR 212A ASN 213A GLU 214A ASN 215A LYS 216A ARG 217A GLU 218A TYR 219A ILE 220A ASP 221A LEU 222A VAL 223A ILE 224A GLN 225A LYS 253A ILE 254A PHE 255A ASP 256A GLU 257A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A GLY 266A LEU 267A GLY 268A ASP 269A VAL 270A ASP 271A VAL 272A ASN 273A ASP 274A TRP 275A ARG 276A LEU 300A MET 302A ASP 303A ALA 304A GLU 305A LYS 306A ARG 307A ILE 308A ARG 309A LEU 311A SER 318A ARG 319A VAL 320A PRO 321A MET 322A PHE 325A LYFEGSREFKQKYTDYTFIRPYKLGKQITLNDMESVDSEYYNSLKWILENDPTELDLMFIMVTNENKREYIDLVIQKIFDENELELLCGLGDVDVNDWRLMDAEKRIRLSRVPMF PREDICTION INTERFACE LIGAND residues are ASP 14B TYR 15B PHE 16B ARG 17B LYS 18B LYS 19B LEU 20B LYS 21B LYS 22B PRO 23B ALA 24B ASP 25B ILE 26B PRO 27B ASN 28B ARG 29B PHE 30B GLU 31B MET 32B LYS 33B TYR 44B LYS 51B ARG 52B PRO 53B ASP 54B VAL 55B LEU 56B LYS 57B ALA 58B ARG 59B LEU 60B TRP 61B ILE 62B GLU 63B LEU 70B ASP 71B TYR 72B GLY 73B GLY 74B VAL 75B ALA 76B ARG 77B TRP 79B PHE 80B ILE 107B LEU 119B THR 123B GLY 126B ARG 127B VAL 128B GLY 130B LEU 131B ALA 132B VAL 133B PHE 134B HIS 135B GLY 136B LYS 137B PRO 146B PHE 147B TYR 148B LYS 149B MET 150B MET 151B LEU 152B GLY 153B LYS 154B GLN 155B ILE 156B THR 157B LEU 158B ASP 160B LEU 172B PHE 187B CYS 188B ILE 189B TYR 198B GLN 199B VAL 200B ASP 201B LEU 202B LYS 203B PRO 204B ASN 205B GLY 206B SER 207B GLU 208B GLU 214B ASN 215B LYS 216B ARG 217B GLU 218B TYR 219B ILE 220B ASP 221B LEU 222B VAL 223B ILE 224B GLN 225B TRP 226B ARG 227B PHE 228B VAL 229B ASN 230B ARG 231B VAL 232B GLN 233B LYS 234B GLN 235B MET 236B ASN 237B ALA 238B PHE 239B LEU 240B GLU 241B GLY 242B PHE 243B THR 244B GLU 245B LEU 246B LEU 247B PRO 248B ILE 249B ASP 250B LEU 251B ILE 252B LYS 253B ILE 254B GLU 257B TYR 329B DYFRKKLKKPADIPNRFEMKYKRPDVLKARLWIELDYGGVARWFILTGRVGLAVFHGKPFYKMMLGKQITLDLFCIYQVDLKPNGSEENKREYIDLVIQWRFVNRVQKQMNAFLEGFTELLPIDLIKIEY -------------------------------------------------------------------------------- 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 LEU 569B TYR 570B PHE 571B GLN 572B GLY 573B SER 574B ARG 575B GLU 576B PHE 577B LYS 578B GLN 579B LYS 580B TYR 581B ASP 582B TYR 583B PHE 584B ARG 585B LYS 586B LEU 588B ARG 604B ARG 627B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B HIS 703B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 710B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B GLY 834B LEU 835B GLY 836B ASP 837B VAL 838B ASP 839B VAL 840B ASN 841B ASP 842B TRP 843B ARG 844B GLN 845B HIS 846B SER 847B ILE 848B TYR 849B LYS 850B ASN 851B TYR 853B CYS 854B PRO 855B ASN 856B HIS 857B PRO 858B VAL 859B ILE 860B GLN 861B TRP 862B PHE 863B TRP 864B LYS 865B ALA 866B VAL 867B LEU 868B LEU 869B ASP 871B ALA 872B GLU 873B LYS 874B ARG 875B ILE 876B VAL 888B ASN 891B GLY 892B PHE 893B ALA 894B GLU 895B PRO 902B GLN 903B LEU 904B PHE 905B THR 906B ILE 907B GLN 909B GLY 911B SER 912B PRO 913B LEU 928B PRO 929B PRO 930B TYR 931B GLU 932B THR 933B PHE 934B GLU 935B ASP 936B LEU 937B ARG 938B GLU 939B LEU 569A TYR 570A PHE 571A GLN 572A GLY 573A SER 574A ARG 575A GLU 576A PHE 577A LYS 578A GLN 579A LYS 580A TYR 581A ASP 582A TYR 583A PHE 584A ARG 585A LYS 586A LEU 588A ARG 604A ARG 627A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 710A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A GLY 834A LEU 835A GLY 836A ASP 837A VAL 838A ASP 839A VAL 840A ASN 841A ASP 842A TRP 843A ARG 844A GLN 845A HIS 846A SER 847A ILE 848A TYR 849A LYS 850A ASN 851A TYR 853A CYS 854A PRO 855A ASN 856A HIS 857A PRO 858A VAL 859A ILE 860A GLN 861A TRP 862A PHE 863A TRP 864A LYS 865A ALA 866A VAL 867A LEU 868A LEU 869A ASP 871A ALA 872A GLU 873A LYS 874A ARG 875A ILE 876A VAL 888A ASN 891A GLY 892A PHE 893A ALA 894A GLU 895A PRO 902A GLN 903A LEU 904A PHE 905A THR 906A ILE 907A GLN 909A GLY 911A SER 912A PRO 913A LEU 928A PRO 929A PRO 930A TYR 931A GLU 932A THR 933A PHE 934A GLU 935A ASP 936A LEU 937A ARG 938A GLU 939A LYFQGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRELYFQGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE PROJECTED INTERFACE residues for PREDICTION LEU 1B TYR 2B PHE 3B GLU 4B GLY 5B SER 6B ARG 7B GLU 8B PHE 9B LYS 10B GLN 11B LYS 12B TYR 13B ASP 14B TYR 15B PHE 16B ARG 17B LYS 18B LEU 20B ARG 36B ARG 59B GLY 69B LEU 70B ASP 71B TYR 72B GLY 73B GLY 74B VAL 75B ALA 76B ARG 77B GLU 78B TRP 79B PHE 80B PHE 81B LEU 82B LYS 85B ALA 129B GLY 130B LEU 131B ALA 132B VAL 133B PHE 134B HIS 135B GLY 136B LYS 137B LEU 138B LEU 139B ASP 140B PHE 142B PHE 243B LEU 247B ILE 252B PHE 255B ASN 258B GLU 259B LEU 260B GLU 261B LEU 262B LEU 263B CYS 265B GLY 266B LEU 267B GLY 268B ASP 269B VAL 270B ASP 271B VAL 272B ASN 273B ASP 274B TRP 275B ARG 276B GLN 277B HIS 278B SER 279B ILE 280B TYR 281B LYS 282B ASN 283B TYR 285B CYS 286B PRO 287B ASN 288B HIS 289B PRO 290B VAL 291B ILE 292B GLN 293B TRP 294B PHE 295B TRP 296B LYS 297B ALA 298B VAL 299B LEU 300B LEU 301B ASP 303B ALA 304B GLU 305B LYS 306B ARG 307B ILE 308B VAL 320B ASN 323B GLY 324B PHE 325B ALA 326B GLU 327B PRO 334B GLN 335B LEU 336B PHE 337B THR 338B ILE 339B GLN 341B GLY 343B SER 344B PRO 345B LEU 360B PRO 361B PRO 362B TYR 363B GLU 364B THR 365B PHE 366B GLU 367B ASP 368B LEU 369B ARG 370B GLU 371B LEU 1A TYR 2A PHE 3A GLU 4A GLY 5A SER 6A ARG 7A GLU 8A PHE 9A LYS 10A GLN 11A LYS 12A TYR 13A ASP 14A TYR 15A PHE 16A ARG 17A LYS 18A LEU 20A ARG 36A ARG 59A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LYS 85A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A PHE 142A PHE 243A LEU 247A ILE 252A PHE 255A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A GLY 266A LEU 267A GLY 268A ASP 269A VAL 270A ASP 271A VAL 272A ASN 273A ASP 274A TRP 275A ARG 276A GLN 277A HIS 278A SER 279A ILE 280A TYR 281A LYS 282A ASN 283A TYR 285A CYS 286A PRO 287A ASN 288A HIS 289A PRO 290A VAL 291A ILE 292A GLN 293A TRP 294A PHE 295A TRP 296A LYS 297A ALA 298A VAL 299A LEU 300A LEU 301A ASP 303A ALA 304A GLU 305A LYS 306A ARG 307A ILE 308A VAL 320A ASN 323A GLY 324A PHE 325A ALA 326A GLU 327A PRO 334A GLN 335A LEU 336A PHE 337A THR 338A ILE 339A GLN 341A GLY 343A SER 344A PRO 345A LEU 360A PRO 361A PRO 362A TYR 363A GLU 364A THR 365A PHE 366A GLU 367A ASP 368A LEU 369A ARG 370A GLU 371A LYFEGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRELYFEGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE -------------------------------------------------------------------------------- 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 LEU 569A TYR 570A PHE 571A GLN 572A GLY 573A SER 574A ARG 575A GLU 576A PHE 577A LYS 578A GLN 579A LYS 580A TYR 581A ASP 582A TYR 583A PHE 584A ARG 585A LYS 586A LEU 588A ARG 604A ARG 627A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 710A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A GLY 834A LEU 835A GLY 836A ASP 837A VAL 838A ASP 839A VAL 840A ASN 841A ASP 842A TRP 843A ARG 844A GLN 845A HIS 846A SER 847A ILE 848A TYR 849A LYS 850A ASN 851A TYR 853A CYS 854A PRO 855A ASN 856A HIS 857A PRO 858A VAL 859A ILE 860A GLN 861A TRP 862A PHE 863A TRP 864A LYS 865A ALA 866A VAL 867A LEU 868A LEU 869A ASP 871A ALA 872A GLU 873A LYS 874A ARG 875A ILE 876A VAL 888A ASN 891A GLY 892A PHE 893A ALA 894A GLU 895A PRO 902A GLN 903A LEU 904A PHE 905A THR 906A ILE 907A GLN 909A GLY 911A SER 912A PRO 913A LEU 928A PRO 929A PRO 930A TYR 931A GLU 932A THR 933A PHE 934A GLU 935A ASP 936A LEU 937A ARG 938A GLU 939A LYFQGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE PROJECTED RECEPTOR INTERFACE residues for PREDICTION LEU 1A TYR 2A PHE 3A GLU 4A GLY 5A SER 6A ARG 7A GLU 8A PHE 9A LYS 10A GLN 11A LYS 12A TYR 13A ASP 14A TYR 15A PHE 16A ARG 17A LYS 18A LEU 20A ARG 36A ARG 59A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LYS 85A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A PHE 142A PHE 243A LEU 247A ILE 252A PHE 255A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A GLY 266A LEU 267A GLY 268A ASP 269A VAL 270A ASP 271A VAL 272A ASN 273A ASP 274A TRP 275A ARG 276A GLN 277A HIS 278A SER 279A ILE 280A TYR 281A LYS 282A ASN 283A TYR 285A CYS 286A PRO 287A ASN 288A HIS 289A PRO 290A VAL 291A ILE 292A GLN 293A TRP 294A PHE 295A TRP 296A LYS 297A ALA 298A VAL 299A LEU 300A LEU 301A ASP 303A ALA 304A GLU 305A LYS 306A ARG 307A ILE 308A VAL 320A ASN 323A GLY 324A PHE 325A ALA 326A GLU 327A PRO 334A GLN 335A LEU 336A PHE 337A THR 338A ILE 339A GLN 341A GLY 343A SER 344A PRO 345A LEU 360A PRO 361A PRO 362A TYR 363A GLU 364A THR 365A PHE 366A GLU 367A ASP 368A LEU 369A ARG 370A GLU 371A LYFEGSREFKQKYDYFRKLRRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET LEU 569B TYR 570B PHE 571B GLN 572B GLY 573B SER 574B ARG 575B GLU 576B PHE 577B LYS 578B GLN 579B LYS 580B TYR 581B ASP 582B TYR 583B PHE 584B ARG 585B LYS 586B LYS 587B LEU 588B LYS 589B LYS 590B PRO 591B ALA 592B ASP 593B ILE 594B PRO 595B ASN 596B ARG 597B PHE 598B GLU 599B LYS 601B LEU 602B HIS 603B ARG 604B ASN 605B ASN 606B ILE 607B PHE 608B GLU 609B GLU 610B SER 611B TYR 612B ARG 613B ARG 614B ILE 615B SER 617B VAL 618B LYS 619B ARG 620B PRO 621B ASP 622B VAL 623B LEU 624B LYS 625B ALA 626B ARG 627B LEU 628B TRP 629B ILE 630B GLU 631B PHE 632B GLU 633B GLU 635B LYS 636B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LEU 651B SER 652B LYS 653B GLU 654B PHE 656B ASN 657B PRO 658B TYR 659B TYR 660B GLY 661B LEU 662B PHE 663B GLU 664B TYR 665B SER 666B ALA 667B THR 668B ASP 669B ASN 670B TYR 671B THR 672B LEU 673B GLN 674B ILE 675B ASN 676B PRO 677B ASN 678B SER 679B GLY 680B LEU 681B ASN 683B GLU 684B ASP 685B HIS 686B LEU 687B SER 688B TYR 689B PHE 690B THR 691B PHE 692B ILE 693B GLY 694B ARG 695B VAL 696B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B HIS 703B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B GLY 709B PHE 710B PHE 711B ILE 712B ARG 713B PRO 714B PHE 715B TYR 716B LYS 717B LEU 720B GLY 721B LYS 722B GLN 723B ILE 724B THR 725B LEU 726B ASN 727B ASP 728B GLU 730B SER 731B VAL 732B ASP 733B SER 734B GLU 735B TYR 736B TYR 737B ASN 738B SER 739B LEU 740B LYS 741B TRP 742B ILE 743B LEU 744B GLU 745B ASN 746B ASP 747B PRO 748B THR 749B GLU 750B LEU 751B ASP 752B LEU 753B PHE 755B CYS 756B ILE 757B ASP 758B GLU 759B GLU 760B ASN 761B PHE 762B GLY 763B GLN 764B THR 765B TYR 766B GLN 767B VAL 768B ASP 769B LEU 770B LYS 771B PRO 772B ASN 773B GLY 774B SER 775B GLU 776B ILE 777B VAL 779B THR 780B ASN 781B GLU 782B ASN 783B LYS 784B ARG 785B GLU 786B TYR 787B ILE 788B ASP 789B LEU 790B VAL 791B ILE 792B GLN 793B TRP 794B ARG 795B PHE 796B VAL 797B ASN 798B ARG 799B VAL 800B GLN 801B LYS 802B GLN 803B ASN 805B ALA 806B PHE 807B LEU 808B GLU 809B GLY 810B PHE 811B THR 812B GLU 813B LEU 814B LEU 815B PRO 816B ILE 817B ASP 818B LEU 819B ILE 820B LYS 821B ILE 822B PHE 823B ASP 824B GLU 825B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B GLY 834B LEU 835B GLY 836B ASP 837B VAL 838B ASP 839B VAL 840B ASN 841B ASP 842B TRP 843B ARG 844B GLN 845B HIS 846B SER 847B ILE 848B TYR 849B LYS 850B ASN 851B TYR 853B CYS 854B PRO 855B ASN 856B HIS 857B PRO 858B VAL 859B ILE 860B GLN 861B TRP 862B PHE 863B TRP 864B LYS 865B ALA 866B VAL 867B LEU 868B LEU 869B ASP 871B ALA 872B GLU 873B LYS 874B ARG 875B ILE 876B ARG 877B LEU 878B LEU 879B GLN 880B PHE 881B VAL 882B THR 883B GLY 884B THR 885B SER 886B ARG 887B VAL 888B PRO 889B ASN 891B GLY 892B PHE 893B ALA 894B GLU 895B LEU 896B TYR 897B GLY 898B SER 899B ASN 900B GLY 901B PRO 902B GLN 903B LEU 904B PHE 905B THR 906B ILE 907B GLU 908B GLN 909B TRP 910B GLY 911B SER 912B PRO 913B GLU 914B LYS 915B LEU 916B PRO 917B ARG 918B ALA 919B HIS 920B THR 921B CYS 922B PHE 923B ASN 924B ARG 925B LEU 926B ASP 927B LEU 928B PRO 929B PRO 930B TYR 931B GLU 932B THR 933B PHE 934B GLU 935B ASP 936B LEU 937B ARG 938B GLU 939B LYS 940B LEU 941B LEU 942B LYFQGSREFKQKYDYFRKKLKKPADIPNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTELDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLL PROJECTED LIGAND residues for PREDICTION LEU 1B TYR 2B PHE 3B GLU 4B GLY 5B SER 6B ARG 7B GLU 8B PHE 9B LYS 10B GLN 11B LYS 12B TYR 13B ASP 14B TYR 15B PHE 16B ARG 17B LYS 18B LYS 19B LEU 20B LYS 21B LYS 22B PRO 23B ALA 24B ASP 25B ILE 26B PRO 27B ASN 28B ARG 29B PHE 30B GLU 31B LYS 33B LEU 34B HIS 35B ARG 36B ASN 37B ASN 38B ILE 39B PHE 40B GLU 41B GLU 42B SER 43B TYR 44B ARG 45B ARG 46B ILE 47B SER 49B VAL 50B LYS 51B ARG 52B PRO 53B ASP 54B VAL 55B LEU 56B LYS 57B ALA 58B ARG 59B LEU 60B TRP 61B ILE 62B GLU 63B PHE 64B GLU 65B GLU 67B LYS 68B GLY 69B LEU 70B ASP 71B TYR 72B GLY 73B GLY 74B VAL 75B ALA 76B ARG 77B GLU 78B TRP 79B PHE 80B PHE 81B LEU 82B LEU 83B SER 84B LYS 85B GLU 86B PHE 88B ASN 89B PRO 90B TYR 91B TYR 92B GLY 93B LEU 94B PHE 95B GLU 96B TYR 97B SER 98B ALA 99B THR 100B ASP 101B ASN 102B TYR 103B THR 104B LEU 105B GLN 106B ILE 107B ASN 108B PRO 109B ASN 110B SER 111B GLY 112B LEU 113B ASN 115B GLU 116B ASP 117B HIS 118B LEU 119B SER 120B TYR 121B PHE 122B THR 123B PHE 124B ILE 125B GLY 126B ARG 127B VAL 128B ALA 129B GLY 130B LEU 131B ALA 132B VAL 133B PHE 134B HIS 135B GLY 136B LYS 137B LEU 138B LEU 139B ASP 140B GLY 141B PHE 142B PHE 143B ILE 144B ARG 145B PRO 146B PHE 147B TYR 148B LYS 149B LEU 152B GLY 153B LYS 154B GLN 155B ILE 156B THR 157B LEU 158B ASN 159B ASP 160B GLU 162B SER 163B VAL 164B ASP 165B SER 166B GLU 167B TYR 168B TYR 169B ASN 170B SER 171B LEU 172B LYS 173B TRP 174B ILE 175B LEU 176B GLU 177B ASN 178B ASP 179B PRO 180B THR 181B GLU 182B LEU 183B ASP 184B LEU 185B PHE 187B CYS 188B ILE 189B ASP 190B GLU 191B GLU 192B ASN 193B PHE 194B GLY 195B GLN 196B THR 197B TYR 198B GLN 199B VAL 200B ASP 201B LEU 202B LYS 203B PRO 204B ASN 205B GLY 206B SER 207B GLU 208B ILE 209B VAL 211B THR 212B ASN 213B GLU 214B ASN 215B LYS 216B ARG 217B GLU 218B TYR 219B ILE 220B ASP 221B LEU 222B VAL 223B ILE 224B GLN 225B TRP 226B ARG 227B PHE 228B VAL 229B ASN 230B ARG 231B VAL 232B GLN 233B LYS 234B GLN 235B ASN 237B ALA 238B PHE 239B LEU 240B GLU 241B GLY 242B PHE 243B THR 244B GLU 245B LEU 246B LEU 247B PRO 248B ILE 249B ASP 250B LEU 251B ILE 252B LYS 253B ILE 254B PHE 255B ASP 256B GLU 257B ASN 258B GLU 259B LEU 260B GLU 261B LEU 262B LEU 263B CYS 265B GLY 266B LEU 267B GLY 268B ASP 269B VAL 270B ASP 271B VAL 272B ASN 273B ASP 274B TRP 275B ARG 276B GLN 277B HIS 278B SER 279B ILE 280B TYR 281B LYS 282B ASN 283B TYR 285B CYS 286B PRO 287B ASN 288B HIS 289B PRO 290B VAL 291B ILE 292B GLN 293B TRP 294B PHE 295B TRP 296B LYS 297B ALA 298B VAL 299B LEU 300B LEU 301B ASP 303B ALA 304B GLU 305B LYS 306B ARG 307B ILE 308B ARG 309B LEU 310B LEU 311B GLN 312B PHE 313B VAL 314B THR 315B GLY 316B THR 317B SER 318B ARG 319B VAL 320B PRO 321B ASN 323B GLY 324B PHE 325B ALA 326B GLU 327B LEU 328B TYR 329B GLY 330B SER 331B ASN 332B GLY 333B PRO 334B GLN 335B LEU 336B PHE 337B THR 338B ILE 339B GLU 340B GLN 341B TRP 342B GLY 343B SER 344B PRO 345B GLU 346B LYS 347B LEU 348B PRO 349B ARG 350B ALA 351B HIS 352B THR 353B CYS 354B PHE 355B ASN 356B ARG 357B LEU 358B ASP 359B LEU 360B PRO 361B PRO 362B TYR 363B GLU 364B THR 365B PHE 366B GLU 367B ASP 368B LEU 369B ARG 370B GLU 371B LYS 372B LEU 373B LEU 374B LYFEGSREFKQKYDYFRKKLKKPADIPNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTELDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLL -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET LEU 569A TYR 570A PHE 571A GLN 572A GLY 573A SER 574A ARG 575A GLU 576A PHE 577A LYS 578A GLN 579A LYS 580A TYR 581A ASP 582A TYR 583A PHE 584A ARG 585A LYS 586A LYS 587A LEU 588A LYS 589A LYS 590A PRO 591A ALA 592A ASP 593A ILE 594A PRO 595A ASN 596A ARG 597A PHE 598A GLU 599A LYS 601A LEU 602A HIS 603A ARG 604A ASN 605A ASN 606A ILE 607A PHE 608A GLU 609A GLU 610A SER 611A TYR 612A ARG 613A ARG 614A ILE 615A SER 617A VAL 618A LYS 619A ARG 620A PRO 621A ASP 622A VAL 623A LEU 624A LYS 625A ALA 626A ARG 627A LEU 628A TRP 629A ILE 630A GLU 631A PHE 632A GLU 633A GLU 635A LYS 636A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LEU 651A SER 652A LYS 653A GLU 654A PHE 656A ASN 657A PRO 658A TYR 659A TYR 660A GLY 661A LEU 662A PHE 663A GLU 664A TYR 665A SER 666A ALA 667A THR 668A ASP 669A ASN 670A TYR 671A THR 672A LEU 673A GLN 674A ILE 675A ASN 676A PRO 677A ASN 678A SER 679A GLY 680A LEU 681A ASN 683A GLU 684A ASP 685A HIS 686A LEU 687A SER 688A TYR 689A PHE 690A THR 691A PHE 692A ILE 693A GLY 694A ARG 695A VAL 696A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A GLY 709A PHE 710A PHE 711A ILE 712A ARG 713A PRO 714A PHE 715A TYR 716A LYS 717A LEU 720A GLY 721A LYS 722A GLN 723A ILE 724A THR 725A LEU 726A ASN 727A ASP 728A GLU 730A SER 731A VAL 732A ASP 733A SER 734A GLU 735A TYR 736A TYR 737A ASN 738A SER 739A LEU 740A LYS 741A TRP 742A ILE 743A LEU 744A GLU 745A ASN 746A ASP 747A PRO 748A THR 749A GLU 750A LEU 751A ASP 752A LEU 753A PHE 755A CYS 756A ILE 757A ASP 758A GLU 759A GLU 760A ASN 761A PHE 762A GLY 763A GLN 764A THR 765A TYR 766A GLN 767A VAL 768A ASP 769A LEU 770A LYS 771A PRO 772A ASN 773A GLY 774A SER 775A GLU 776A ILE 777A VAL 779A THR 780A ASN 781A GLU 782A ASN 783A LYS 784A ARG 785A GLU 786A TYR 787A ILE 788A ASP 789A LEU 790A VAL 791A ILE 792A GLN 793A TRP 794A ARG 795A PHE 796A VAL 797A ASN 798A ARG 799A VAL 800A GLN 801A LYS 802A GLN 803A ASN 805A ALA 806A PHE 807A LEU 808A GLU 809A GLY 810A PHE 811A THR 812A GLU 813A LEU 814A LEU 815A PRO 816A ILE 817A ASP 818A LEU 819A ILE 820A LYS 821A ILE 822A PHE 823A ASP 824A GLU 825A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A GLY 834A LEU 835A GLY 836A ASP 837A VAL 838A ASP 839A VAL 840A ASN 841A ASP 842A TRP 843A ARG 844A GLN 845A HIS 846A SER 847A ILE 848A TYR 849A LYS 850A ASN 851A TYR 853A CYS 854A PRO 855A ASN 856A HIS 857A PRO 858A VAL 859A ILE 860A GLN 861A TRP 862A PHE 863A TRP 864A LYS 865A ALA 866A VAL 867A LEU 868A LEU 869A ASP 871A ALA 872A GLU 873A LYS 874A ARG 875A ILE 876A ARG 877A LEU 878A LEU 879A GLN 880A PHE 881A VAL 882A THR 883A GLY 884A THR 885A SER 886A ARG 887A VAL 888A PRO 889A ASN 891A GLY 892A PHE 893A ALA 894A GLU 895A LEU 896A TYR 897A GLY 898A SER 899A ASN 900A GLY 901A PRO 902A GLN 903A LEU 904A PHE 905A THR 906A ILE 907A GLU 908A GLN 909A TRP 910A GLY 911A SER 912A PRO 913A GLU 914A LYS 915A LEU 916A PRO 917A ARG 918A ALA 919A HIS 920A THR 921A CYS 922A PHE 923A ASN 924A ARG 925A LEU 926A ASP 927A LEU 928A PRO 929A PRO 930A TYR 931A GLU 932A THR 933A PHE 934A GLU 935A ASP 936A LEU 937A ARG 938A GLU 939A LYS 940A LEU 941A LEU 942A LYFQGSREFKQKYDYFRKKLKKPADIPNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTELDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLL PROJECTED RECEPTOR residues for PREDICTION LEU 1A TYR 2A PHE 3A GLU 4A GLY 5A SER 6A ARG 7A GLU 8A PHE 9A LYS 10A GLN 11A LYS 12A TYR 13A ASP 14A TYR 15A PHE 16A ARG 17A LYS 18A LYS 19A LEU 20A LYS 21A LYS 22A PRO 23A ALA 24A ASP 25A ILE 26A PRO 27A ASN 28A ARG 29A PHE 30A GLU 31A LYS 33A LEU 34A HIS 35A ARG 36A ASN 37A ASN 38A ILE 39A PHE 40A GLU 41A GLU 42A SER 43A TYR 44A ARG 45A ARG 46A ILE 47A SER 49A VAL 50A LYS 51A ARG 52A PRO 53A ASP 54A VAL 55A LEU 56A LYS 57A ALA 58A ARG 59A LEU 60A TRP 61A ILE 62A GLU 63A PHE 64A GLU 65A GLU 67A LYS 68A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LEU 83A SER 84A LYS 85A GLU 86A PHE 88A ASN 89A PRO 90A TYR 91A TYR 92A GLY 93A LEU 94A PHE 95A GLU 96A TYR 97A SER 98A ALA 99A THR 100A ASP 101A ASN 102A TYR 103A THR 104A LEU 105A GLN 106A ILE 107A ASN 108A PRO 109A ASN 110A SER 111A GLY 112A LEU 113A ASN 115A GLU 116A ASP 117A HIS 118A LEU 119A SER 120A TYR 121A PHE 122A THR 123A PHE 124A ILE 125A GLY 126A ARG 127A VAL 128A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A GLY 141A PHE 142A PHE 143A ILE 144A ARG 145A PRO 146A PHE 147A TYR 148A LYS 149A LEU 152A GLY 153A LYS 154A GLN 155A ILE 156A THR 157A LEU 158A ASN 159A ASP 160A GLU 162A SER 163A VAL 164A ASP 165A SER 166A GLU 167A TYR 168A TYR 169A ASN 170A SER 171A LEU 172A LYS 173A TRP 174A ILE 175A LEU 176A GLU 177A ASN 178A ASP 179A PRO 180A THR 181A GLU 182A LEU 183A ASP 184A LEU 185A PHE 187A CYS 188A ILE 189A ASP 190A GLU 191A GLU 192A ASN 193A PHE 194A GLY 195A GLN 196A THR 197A TYR 198A GLN 199A VAL 200A ASP 201A LEU 202A LYS 203A PRO 204A ASN 205A GLY 206A SER 207A GLU 208A ILE 209A VAL 211A THR 212A ASN 213A GLU 214A ASN 215A LYS 216A ARG 217A GLU 218A TYR 219A ILE 220A ASP 221A LEU 222A VAL 223A ILE 224A GLN 225A TRP 226A ARG 227A PHE 228A VAL 229A ASN 230A ARG 231A VAL 232A GLN 233A LYS 234A GLN 235A ASN 237A ALA 238A PHE 239A LEU 240A GLU 241A GLY 242A PHE 243A THR 244A GLU 245A LEU 246A LEU 247A PRO 248A ILE 249A ASP 250A LEU 251A ILE 252A LYS 253A ILE 254A PHE 255A ASP 256A GLU 257A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A GLY 266A LEU 267A GLY 268A ASP 269A VAL 270A ASP 271A VAL 272A ASN 273A ASP 274A TRP 275A ARG 276A GLN 277A HIS 278A SER 279A ILE 280A TYR 281A LYS 282A ASN 283A TYR 285A CYS 286A PRO 287A ASN 288A HIS 289A PRO 290A VAL 291A ILE 292A GLN 293A TRP 294A PHE 295A TRP 296A LYS 297A ALA 298A VAL 299A LEU 300A LEU 301A ASP 303A ALA 304A GLU 305A LYS 306A ARG 307A ILE 308A ARG 309A LEU 310A LEU 311A GLN 312A PHE 313A VAL 314A THR 315A GLY 316A THR 317A SER 318A ARG 319A VAL 320A PRO 321A ASN 323A GLY 324A PHE 325A ALA 326A GLU 327A LEU 328A TYR 329A GLY 330A SER 331A ASN 332A GLY 333A PRO 334A GLN 335A LEU 336A PHE 337A THR 338A ILE 339A GLU 340A GLN 341A TRP 342A GLY 343A SER 344A PRO 345A GLU 346A LYS 347A LEU 348A PRO 349A ARG 350A ALA 351A HIS 352A THR 353A CYS 354A PHE 355A ASN 356A ARG 357A LEU 358A ASP 359A LEU 360A PRO 361A PRO 362A TYR 363A GLU 364A THR 365A PHE 366A GLU 367A ASP 368A LEU 369A ARG 370A GLU 371A LYS 372A LEU 373A LEU 374A LYFEGSREFKQKYDYFRKKLKKPADIPNRFEKLHRNNIFEESYRRISVKRPDVLKARLWIEFEEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLNEDHLSYFTFIGRVAGLAVFHGKLLDGFFIRPFYKLGKQITLNDESVDSEYYNSLKWILENDPTELDLFCIDEENFGQTYQVDLKPNGSEIVTNENKREYIDLVIQWRFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIRLLQFVTGTSRVPNGFAELYGSNGPQLFTIEQWGSPEKLPRAHTCFNRLDLPPYETFEDLREKLL -------------------------------------------------------------------------------- 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: 145 Number of Clashes: 13 TARGET NATIVE CONTACTS: 141 PREDICTION NO CONTACTS: 145 of which native: 0 and non-native: 145 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 129 PREDICTION INTERFACE RESIDUES: 130 of which native: 28 and non-native: 102 p(IR) = 0.2171 p(OP) = 0.7846 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 129 PREDICTION INTERFACE RESIDUES: 115 of which native: 42 and non-native: 73 p(IR) = 0.3256 p(OP) = 0.6348 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 19958.00 RECEPTOR ASA: 20103.80 COMPLEX ASA: 35543.70 IA = 4518.10 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 LEU 569B TYR 570B PHE 571B GLN 572B SER 574B ARG 575B PHE 577B LYS 578B TYR 581B ASP 582B ARG 585B LEU 638B ASP 639B GLY 642B ARG 645B PHE 649B VAL 701B HIS 703B GLY 704B LYS 705B LEU 706B LEU 830B LEU 831B GLY 834B LEU 835B ASP 837B ASP 839B ASN 841B ARG 844B GLN 845B HIS 846B SER 847B ILE 848B TYR 849B GLY 852B CYS 854B PRO 855B ASN 856B HIS 857B PRO 858B VAL 859B GLN 861B TRP 862B LYS 865B LEU 868B LEU 869B ASP 871B ALA 872B ARG 875B LEU 904B GLN 909B PRO 930B TYR 931B GLU 932B THR 933B PHE 934B GLU 935B ARG 938B LEU 569A TYR 570A PHE 571A GLN 572A SER 574A ARG 575A PHE 577A LYS 578A TYR 581A ASP 582A ARG 585A LEU 638A ASP 639A GLY 642A ARG 645A PHE 649A VAL 701A HIS 703A GLY 704A LYS 705A LEU 706A LEU 830A LEU 831A GLY 834A LEU 835A ASP 837A ASP 839A ASN 841A ARG 844A GLN 845A HIS 846A SER 847A ILE 848A TYR 849A GLY 852A CYS 854A PRO 855A ASN 856A HIS 857A PRO 858A VAL 859A GLN 861A TRP 862A LYS 865A LEU 868A LEU 869A ASP 871A ALA 872A ARG 875A LEU 904A GLN 909A PRO 930A TYR 931A GLU 932A THR 933A PHE 934A GLU 935A ARG 938A LYFQSRFKYDRLDGRFVHGKLLLGLDDNRQHSIYGCPNHPVQWKLLDARLQPYETFERLYFQSRFKYDRLDGRFVHGKLLLGLDDNRQHSIYGCPNHPVQWKLLDARLQPYETFER PREDICTION TYR 15B PHE 16B LYS 18B LYS 19B LEU 20B LYS 21B LYS 22B PRO 23B ALA 24B ASP 25B ILE 26B PRO 27B ASN 28B ARG 29B PHE 30B PRO 53B ASP 54B LEU 56B LYS 57B ALA 58B ARG 59B LEU 60B TRP 61B ASP 71B TYR 72B GLY 73B ALA 76B ARG 77B LEU 131B PHE 134B HIS 135B MET 150B MET 151B GLY 153B LYS 154B GLN 155B THR 157B ASP 201B LEU 202B LYS 203B PRO 204B ASN 205B ARG 217B GLU 218B ASP 221B LEU 222B GLN 225B TRP 226B VAL 229B GLN 233B LYS 234B MET 236B ASN 237B LEU 240B GLU 241B THR 244B GLU 245B LEU 246B PRO 248B ILE 249B ASP 250B LEU 251B LYS 253B LEU 1A TYR 2A PHE 3A GLU 4A GLY 5A SER 6A ARG 7A PHE 9A LYS 10A TYR 13A ARG 145A LYS 149A LYS 154A GLN 155A ILE 156A THR 157A LEU 158A ASN 159A GLU 162A SER 163A TYR 169A ASN 170A LYS 173A TRP 174A LEU 176A GLU 177A ASN 178A ASP 179A THR 181A GLU 182A LEU 183A ASP 184A ILE 209A MET 210A VAL 211A THR 212A ASN 213A GLU 214A LYS 216A ARG 217A ILE 220A ASP 221A ILE 224A ILE 254A ASP 256A GLU 257A ASN 258A GLU 259A GLU 261A LEU 262A LEU 267A GLY 268A ASP 269A VAL 270A ASP 271A ASN 273A ALA 304A GLU 305A ARG 307A ILE 308A VAL 320A YFKKLKKPADIPNRFPDLKARLWDYGARLFHMMGKQTDLKPNREDLQWVQKMNLETELPIDLKLYFEGSRFKYRKKQITLNESYNKWLENDTELDIMVTNEKRIDIIDENEELLGDVDNAERIV TARGET residue composition PRO 6 GLY 8 ALA 2 VAL 4 LEU 18 ILE 2 MET 0 PHE 8 TYR 8 TRP 2 HIS 6 CYS 2 SER 4 THR 2 ASN 4 GLN 8 ASP 10 GLU 4 LYS 6 ARG 12 UNK 0 non-polar 50 (43.1%) polar 28 (24.1%) charged 38 (32.8%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 5 GLY 4 ALA 4 VAL 4 LEU 15 ILE 8 MET 4 PHE 5 TYR 5 TRP 3 HIS 1 CYS 0 SER 2 THR 5 ASN 9 GLN 4 ASP 12 GLU 12 LYS 14 ARG 8 UNK 0 non-polar 52 (41.9%) polar 25 (20.2%) charged 47 (37.9%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 58 PREDICTION LIGAND INTERFACE RESIDUES: 63 of which native: 3 and non-native: 60 f(IR)_L = 0.0517 f(OP)_L = 0.9524 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 58 PREDICTION RECEPTOR INTERFACE RESIDUES: 61 of which native: 16 and non-native: 45 f(IR)_R = 0.2759 f(OP)_R = 0.7377 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 6034 atoms CALPHA contains 728 atoms BACKBONE contains 2912 atoms LIGAND contains 2658 atoms RECEPTOR contains 2735 atoms INTERFACE contains 1792 atoms INTERFACE LIGAND contains 881 atoms INTERFACE RECEPTOR contains 911 atoms TARGET INTERFACE RECEPTOR residues are ARG 604A ARG 627A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 710A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A GLY 834A LEU 835A GLY 836A ASP 837A VAL 838A ASP 839A VAL 840A ASN 841A ASP 842A TRP 843A ARG 844A GLN 845A HIS 846A SER 847A ILE 848A TYR 849A LYS 850A ASN 851A TYR 853A CYS 854A PRO 855A ASN 856A HIS 857A PRO 858A VAL 859A ILE 860A GLN 861A TRP 862A PHE 863A TRP 864A LYS 865A ALA 866A VAL 867A LEU 868A LEU 869A ASP 871A ALA 872A GLU 873A LYS 874A ARG 875A ILE 876A VAL 888A ASN 891A GLY 892A PHE 893A ALA 894A GLU 895A PRO 902A GLN 903A LEU 904A PHE 905A THR 906A ILE 907A GLN 909A GLY 911A SER 912A PRO 913A LEU 928A PRO 929A PRO 930A TYR 931A GLU 932A THR 933A PHE 934A GLU 935A ASP 936A LEU 937A ARG 938A GLU 939A RRGLDYGGVAREWFFLKAGLAVFHGKLLDFFLIFNELELLCGLGDVDVNDWRQHSIYKNYCPNHPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE TARGET INTERFACE LIGAND residues are ARG 604B ARG 627B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 710B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B GLY 834B LEU 835B GLY 836B ASP 837B VAL 838B ASP 839B VAL 840B ASN 841B ASP 842B TRP 843B ARG 844B GLN 845B SER 847B ILE 848B TYR 849B LYS 850B ASN 851B TYR 853B CYS 854B PRO 855B ASN 856B PRO 858B VAL 859B ILE 860B GLN 861B TRP 862B PHE 863B TRP 864B LYS 865B ALA 866B VAL 867B LEU 868B LEU 869B ASP 871B ALA 872B GLU 873B LYS 874B ARG 875B ILE 876B VAL 888B ASN 891B GLY 892B PHE 893B ALA 894B GLU 895B PRO 902B GLN 903B LEU 904B PHE 905B THR 906B ILE 907B GLN 909B GLY 911B SER 912B PRO 913B LEU 928B PRO 929B PRO 930B TYR 931B GLU 932B THR 933B PHE 934B GLU 935B ASP 936B LEU 937B ARG 938B GLU 939B RRGLDYGGVAREWFFLKAGLAVFGKLLDFFLIFNELELLCGLGDVDVNDWRQSIYKNYCPNPVIQWFWKAVLLDAEKRIVNGFAEPQLFTIQGSPLPPYETFEDLRE -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1792 atoms in TARGET INTERFACE 1792 atoms in PREDICTION INTERFACE (projected) 911 atoms in TARGET INTERFACE RECEPTOR 911 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1218 atoms in TARGET LIGAND 1218 atoms in PREDICTION LIGAND (projected) 1265 atoms in TARGET RECEPTOR 1265 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: 29 residues out of a possible 110 overlap with TARGET PHE 142A PHE 255A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A GLY 266A LEU 267A GLY 268A ASP 269A VAL 270A ASP 271A VAL 272A ASN 273A ASP 274A TRP 275A ARG 276A LEU 300A ASP 303A ALA 304A GLU 305A LYS 306A ARG 307A ILE 308A VAL 320A PHE 325A FFNELELLCGLGDVDVNDWRLDAEKRIVF -------------------------------------------------------------------------------- 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 147 common out of 364 LIGAND residues M_RMSD(L) = 2.8768 -------------------------------------------------------------------------------- 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 152 common out of 364 RECEPTOR residues M_RMSD(R) = 2.7192 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 6034 atoms CALPHA contains 728 atoms BACKBONE contains 2912 atoms LIGAND contains 629 atoms RECEPTOR contains 649 atoms INTERFACE contains 322 atoms INTERFACE LIGAND contains 159 atoms INTERFACE RECEPTOR contains 163 atoms TARGET INTERFACE LIGAND residues are ARG 604B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B RGLDYGGVAREWFFLKAGLAVFGKLLDFLIFNELELLC TARGET INTERFACE RECEPTOR residues are ARG 604A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A RGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 618 atoms in TARGET INTERFACE 618 atoms in PREDICTION INTERFACE (projected) 314 atoms in TARGET INTERFACE RECEPTOR 314 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1218 atoms in TARGET LIGAND 1218 atoms in PREDICTION LIGAND (projected) 1265 atoms in TARGET RECEPTOR 1265 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 39 matching residues out of a possible 130 with RMSD of 1.7814 The matching residues are: TARGET ARG 604A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A RGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC PREDICTION ARG 36A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LYS 85A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A PHE 243A LEU 247A ILE 252A PHE 255A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A RGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 2.7192 The matching residues are: TARGET PRO 595A ASN 596A ARG 597A PHE 598A GLU 599A LYS 601A LEU 602A HIS 603A ARG 604A ASN 605A ASN 606A ILE 607A PHE 608A GLU 609A GLU 610A SER 611A TYR 612A ARG 613A GLU 633A GLU 635A LYS 636A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LEU 651A SER 652A LYS 653A GLU 654A PHE 656A ASN 657A PRO 658A TYR 659A TYR 660A GLY 661A LEU 662A PHE 663A GLU 664A TYR 665A SER 666A ALA 667A THR 668A ASP 669A ASN 670A TYR 671A THR 672A LEU 673A GLN 674A ILE 675A ASN 676A PRO 677A ASN 678A SER 679A GLY 680A LEU 681A ASN 683A GLU 684A ASP 685A HIS 686A LEU 687A SER 688A TYR 689A PHE 690A THR 691A PHE 692A ILE 693A GLY 694A ARG 695A VAL 696A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 711A ILE 712A ARG 713A PRO 714A PHE 715A TYR 716A LYS 717A LEU 720A GLY 721A LYS 722A GLN 723A ILE 724A THR 725A LEU 726A ASN 727A ASP 728A GLU 730A SER 731A VAL 732A ASP 733A SER 734A GLU 735A TYR 736A TYR 737A ASN 738A PHE 796A VAL 797A ASN 798A ARG 799A VAL 800A GLN 801A LYS 802A GLN 803A ASN 805A ALA 806A PHE 807A LEU 808A GLU 809A GLY 810A PHE 811A THR 812A GLU 813A LEU 814A LEU 815A PRO 816A ILE 817A ASP 818A LEU 819A ILE 820A LYS 821A ILE 822A PHE 823A ASP 824A GLU 825A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A PNRFEKLHRNNIFEESYREEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLNEDHLSYFTFIGRVAGLAVFHGKLLDFIRPFYKLGKQITLNDESVDSEYYNFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLC PREDICTION PRO 27A ASN 28A ARG 29A PHE 30A GLU 31A LYS 33A LEU 34A HIS 35A ARG 36A ASN 37A ASN 38A ILE 39A PHE 40A GLU 41A GLU 42A SER 43A TYR 44A ARG 45A GLU 65A GLU 67A LYS 68A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LEU 83A SER 84A LYS 85A GLU 86A PHE 88A ASN 89A PRO 90A TYR 91A TYR 92A GLY 93A LEU 94A PHE 95A GLU 96A TYR 97A SER 98A ALA 99A THR 100A ASP 101A ASN 102A TYR 103A THR 104A LEU 105A GLN 106A ILE 107A ASN 108A PRO 109A ASN 110A SER 111A GLY 112A LEU 113A ASN 115A GLU 116A ASP 117A HIS 118A LEU 119A SER 120A TYR 121A PHE 122A THR 123A PHE 124A ILE 125A GLY 126A ARG 127A VAL 128A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A PHE 143A ILE 144A ARG 145A PRO 146A PHE 147A TYR 148A LYS 149A LEU 152A GLY 153A LYS 154A GLN 155A ILE 156A THR 157A LEU 158A ASN 159A ASP 160A GLU 162A SER 163A VAL 164A ASP 165A SER 166A GLU 167A TYR 168A TYR 169A ASN 170A PHE 228A VAL 229A ASN 230A ARG 231A VAL 232A GLN 233A LYS 234A GLN 235A ASN 237A ALA 238A PHE 239A LEU 240A GLU 241A GLY 242A PHE 243A THR 244A GLU 245A LEU 246A LEU 247A PRO 248A ILE 249A ASP 250A LEU 251A ILE 252A LYS 253A ILE 254A PHE 255A ASP 256A GLU 257A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A PNRFEKLHRNNIFEESYREEKGLDYGGVAREWFFLLSKEFNPYYGLFEYSATDNYTLQINPNSGLNEDHLSYFTFIGRVAGLAVFHGKLLDFIRPFYKLGKQITLNDESVDSEYYNFVNRVQKQNAFLEGFTELLPIDLIKIFDENELELLC -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 147 target and 147 prediction residues TARGET LIGAND AVG COORDINATES: -2.0493 2.7345 48.6517 PREDICTION LIGAND AVG COORDINATES: -38.5188 -9.6791 -4.1962 DISTANCE = 65.3989 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: 68 residues out of a possible 38 overlap with TARGET ARG 17B ILE 47B MET 48B SER 49B LYS 51B ARG 52B PRO 53B ASP 54B LEU 56B LYS 57B ARG 59B LEU 60B ILE 62B THR 104B LEU 105B GLN 106B ILE 107B ASN 110B GLY 112B LEU 113B ASN 115B ASN 215B GLU 218B VAL 223B TRP 226B PHE 228B VAL 229B ASN 230B ARG 231B VAL 232B GLN 233B LYS 234B RIMSKRPDLKRLITLQINGLNNEVWFVNRVQK -------------------------------------------------------------------------------- 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 147 common out of 364 LIGAND residues L_RMSD = 70.9466 -------------------------------------------------------------------------------- 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) = 173.1733 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 618 atoms in TARGET INTERFACE 618 atoms in PREDICTION INTERFACE (projected) 314 atoms in TARGET INTERFACE RECEPTOR 314 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1218 atoms in TARGET LIGAND 1218 atoms in PREDICTION LIGAND (projected) 1265 atoms in TARGET RECEPTOR 1265 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 28 residues out of a possible 77 overlap with TARGET ARG 17B ILE 47B MET 48B SER 49B LYS 51B ARG 52B PRO 53B ASP 54B LEU 56B LYS 57B ARG 59B LEU 60B ILE 62B THR 104B LEU 105B GLN 106B ILE 107B ASN 110B GLY 112B LEU 113B ASN 115B ASN 215B GLU 218B VAL 223B TRP 226B PHE 228B VAL 229B ASN 230B ARG 231B VAL 232B GLN 233B LYS 234B LYS 33A GLU 63A PHE 64A GLU 65A GLU 67A LYS 68A GLY 69A ASP 71A TYR 72A GLY 74A ALA 76A ARG 77A TRP 79A PHE 122A THR 123A PHE 124A ILE 125A ARG 127A VAL 128A ALA 129A LEU 131A ALA 132A VAL 133A ASN 230A LYS 234A PHE 239A GLU 241A GLU 245A LEU 246A LEU 247A PRO 248A ILE 249A ASP 250A LEU 251A RIMSKRPDLKRLITLQINGLNNEVWFVNRVQKKEFEEKGDYGARWFTFIRVALAVNKFEELLPIDL -------------------------------------------------------------------------------- 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 28 matching residues out of a possible 77 with RMSD of 14.5630 The matching residues are: TARGET ARG 604B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B ARG 604A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A RGLDYGGVAREWFFLKAGLAVFGKLLDFLIFNELELLCRGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC PREDICTION ARG 36B GLY 69B LEU 70B ASP 71B TYR 72B GLY 73B GLY 74B VAL 75B ALA 76B ARG 77B GLU 78B TRP 79B PHE 80B PHE 81B LEU 82B LYS 85B ALA 129B GLY 130B LEU 131B ALA 132B VAL 133B PHE 134B GLY 136B LYS 137B LEU 138B LEU 139B ASP 140B PHE 243B LEU 247B ILE 252B PHE 255B ASN 258B GLU 259B LEU 260B GLU 261B LEU 262B LEU 263B CYS 265B ARG 36A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LYS 85A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A PHE 243A LEU 247A ILE 252A PHE 255A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A RGLDYGGVAREWFFLKAGLAVFGKLLDFLIFNELELLCRGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC -------------------------------------------------------------------------------- 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 77 common out of 260 INTERFACE residues I_RMSD = 14.5630 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 6034 atoms CALPHA contains 728 atoms BACKBONE contains 2912 atoms LIGAND contains 629 atoms RECEPTOR contains 649 atoms INTERFACE contains 322 atoms INTERFACE LIGAND contains 159 atoms INTERFACE RECEPTOR contains 163 atoms TARGET INTERFACE RECEPTOR residues are ARG 604A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A RGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC TARGET INTERFACE LIGAND residues are ARG 604B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B RGLDYGGVAREWFFLKAGLAVFGKLLDFLIFNELELLC -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 618 atoms in TARGET INTERFACE 618 atoms in PREDICTION INTERFACE (projected) 314 atoms in TARGET INTERFACE RECEPTOR 314 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1218 atoms in TARGET LIGAND 1218 atoms in PREDICTION LIGAND (projected) 1265 atoms in TARGET RECEPTOR 1265 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 77 matching residues out of a possible 77 with RMSD of 15.9568 The matching residues are: TARGET ARG 604B GLY 637B LEU 638B ASP 639B TYR 640B GLY 641B GLY 642B VAL 643B ALA 644B ARG 645B GLU 646B TRP 647B PHE 648B PHE 649B LEU 650B LYS 653B ALA 697B GLY 698B LEU 699B ALA 700B VAL 701B PHE 702B GLY 704B LYS 705B LEU 706B LEU 707B ASP 708B PHE 811B LEU 815B ILE 820B PHE 823B ASN 826B GLU 827B LEU 828B GLU 829B LEU 830B LEU 831B CYS 833B ARG 604A GLY 637A LEU 638A ASP 639A TYR 640A GLY 641A GLY 642A VAL 643A ALA 644A ARG 645A GLU 646A TRP 647A PHE 648A PHE 649A LEU 650A LYS 653A ALA 697A GLY 698A LEU 699A ALA 700A VAL 701A PHE 702A HIS 703A GLY 704A LYS 705A LEU 706A LEU 707A ASP 708A PHE 811A LEU 815A ILE 820A PHE 823A ASN 826A GLU 827A LEU 828A GLU 829A LEU 830A LEU 831A CYS 833A RGLDYGGVAREWFFLKAGLAVFGKLLDFLIFNELELLCRGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC PREDICTION ARG 36B GLY 69B LEU 70B ASP 71B TYR 72B GLY 73B GLY 74B VAL 75B ALA 76B ARG 77B GLU 78B TRP 79B PHE 80B PHE 81B LEU 82B LYS 85B ALA 129B GLY 130B LEU 131B ALA 132B VAL 133B PHE 134B GLY 136B LYS 137B LEU 138B LEU 139B ASP 140B PHE 243B LEU 247B ILE 252B PHE 255B ASN 258B GLU 259B LEU 260B GLU 261B LEU 262B LEU 263B CYS 265B ARG 36A GLY 69A LEU 70A ASP 71A TYR 72A GLY 73A GLY 74A VAL 75A ALA 76A ARG 77A GLU 78A TRP 79A PHE 80A PHE 81A LEU 82A LYS 85A ALA 129A GLY 130A LEU 131A ALA 132A VAL 133A PHE 134A HIS 135A GLY 136A LYS 137A LEU 138A LEU 139A ASP 140A PHE 243A LEU 247A ILE 252A PHE 255A ASN 258A GLU 259A LEU 260A GLU 261A LEU 262A LEU 263A CYS 265A RGLDYGGVAREWFFLKAGLAVFGKLLDFLIFNELELLCRGLDYGGVAREWFFLKAGLAVFHGKLLDFLIFNELELLC -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 77 common out of 260 SIDE-CHAIN residues S_RMSD = 15.9568 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- fnat = 0.0000 lrmsd = 70.9466 irmsdbb = 14.5630 classification = incorrect