-------------------------------------------------------------------------------- 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 4027 atoms CALPHA contains 513 atoms BACKBONE contains 2052 atoms LIGAND contains 1165 atoms RECEPTOR contains 2862 atoms INTERFACE contains 976 atoms INTERFACE LIGAND contains 511 atoms INTERFACE RECEPTOR contains 465 atoms TARGET INTERFACE RECEPTOR residues are VAL 208B LEU 209B ASN 210B SER 211B GLY 212B THR 213B VAL 214B ASN 215B ASN 216B SER 217B SER 218B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B VAL 243B GLN 244B SER 245B GLY 246B SER 247B ASN 251B ARG 253B VAL 254B SER 255B LEU 256B ASN 257B ARG 258B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B GLN 321B ARG 322B GLN 323B TYR 324B PRO 325B SER 326B LEU 327B ASN 328B PRO 506B ASN 526B VLNSGTVNNSSIKALILIEATLVQSGSNRVSLNRAASILNFCAQNNIWAEIQRQYPSLNPN TARGET INTERFACE LIGAND residues are TYR 34A GLU 35A VAL 36A VAL 37A HIS 38A ASP 39A THR 40A PHE 41A GLU 42A VAL 43A ASN 44A PHE 45A ASP 46A GLY 47A TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A VAL 53A ASP 54A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A GLU 61A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A LYS 87A GLY 88A PHE 89A TYR 90A LEU 91A ASP 92A GLY 93A VAL 95A TYR 97A SER 118A TYR 119A LEU 120A ASP 121A SER 122A GLU 125A LYS 153A THR 154A ALA 155A VAL 156A ASN 157A ILE 158A THR 159A VAL 175A ARG 179A YEVVHDTFEVNFDGWCNLGVDTYLTAVERGMMVINGAYSEKGFYLDGVYSYLDSEKTAVNITVR -------------------------------------------------------------------------------- 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: A Prediction: B RECEPTOR: Target: B Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 T A: ADYEVVHDTFEVNFDGWCNLGVDTYLTAVENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYLDSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRKG P B: ADYEVVHDTFEVNFDGWCNLGVDTYLTAVENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYLDSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRKG RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 T B: YAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDATLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWVSQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNAAVSDDANRTRYYGGAREPGYGNGRSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLLDGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYKAVFQAAVDINRTSSLGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVASIIPQSEWGDGNNPA P A: YAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDATLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWVSQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNAAVSDDANRTRYYGGAREPGYGNGRSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLLDGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYKAVFQAAVDINRTSSLGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVAS-------------- Alternative match returns: "ABBA" -------------------------------------------------------------------------------- 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 A: ..YEVVHDTFEVNFDGWCNLGVDTYLTAVE.......RGMMVIN......GAYSEKGFYLDG.V.Y....................SYLDS..E...........................KTAVNIT...............V...R.. T A: ADYEVVHDTFEVNFDGWCNLGVDTYLTAVENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYLDSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRKG C A: ---------------GWCNLG-DTYLTAVENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYLDS-TEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFD-------- S A: ....YYYHDTFE....QWTARG.AEVLLS........ESLLVRNRTAAWNGAQRA..........TYCFSVVASF......TTFC.................KTV......................VYVET..DTINFYIDEAIGAV..... I B: ...................VLNSGTVNNSSIKALIL.....I....E....ATLVQSGS...N.RVSLNRAASILNFCAQNNI...............W..............................AEIQRQYPSLN.................................................................................................................................................................................P...................N......................... T B: YAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDATLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWVSQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNAAVSDDANRTRYYGGAREPGYGNGRSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLLDGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYKAVFQAAVDINRTSSLGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVASIIPQSEWGDGNNPA C B: ------LKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDATLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWVSQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNAAVSDDANRTRYYGGAREPGYGNGRSPWVQIY-----------------------------------------------------------HINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYKAVFQAAVDINRTSSlGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVAS-------------- S B: .....VLKDMYANYFRVGSVLN........IKALILREFNSITCENEMKPDATL................AASILNFCAQNNIAVRGHTLVWHSQTPQWFFK......GNWVSQSVMDQRLESYIKNMFAEI........LYAYDVVNAAVSDD....................PWVQIY...KFIEKAFTYARKYA....KLYYNDYNEYWDHKRDCIASIC.......LLDGVGMQSHINA.....SGIQNYKAALQKYINIGCDVQITELDIST.....SLQQQADKYKAVFQAAVD........KVTAVCVWGPNDANTWL....APLLFNANNQPKPAYNAVASI............. -------------------------------------------------------------------------------- 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 A: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN B: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 3923 atoms CALPHA contains 499 atoms BACKBONE contains 1996 atoms LIGAND contains 1166 atoms RECEPTOR contains 2757 atoms INTERFACE contains 830 atoms INTERFACE LIGAND contains 459 atoms INTERFACE RECEPTOR contains 371 atoms PREDICTION INTERFACE RECEPTOR residues are TYR 1A ALA 2A ALA 3A ASN 4A ALA 5A VAL 6A LYS 8A LEU 21A ASN 22A SER 23A GLY 24A THR 25A VAL 26A ASN 27A ASN 28A SER 29A SER 30A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ARG 37A GLU 38A ILE 42A ASN 69A ARG 70A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A ASN 319A PHE 334A ASN 335A ALA 336A ASN 337A ASN 338A GLN 339A PRO 340A YAANAVKLNSGTVNNSSIKALILREINRAASILNFCAQNNINFNANNQP PREDICTION INTERFACE LIGAND residues are ALA 1B ASP 2B TYR 3B GLU 4B VAL 5B VAL 6B HIS 7B ASP 8B THR 9B PHE 10B GLU 11B VAL 12B ASN 13B GLU 30B ASN 31B GLU 32B GLY 33B ASN 34B ASN 35B GLY 36B THR 37B ARG 38B GLY 39B VAL 64B GLU 65B TYR 66B LYS 67B TYR 68B SER 69B VAL 70B PHE 71B VAL 72B LYS 73B HIS 74B LYS 104B VAL 106B VAL 107B ALA 108B GLY 109B GLU 110B TRP 111B THR 112B GLU 113B ILE 114B SER 115B ALA 116B LYS 117B PHE 141B ASP 142B ASP 143B VAL 144B THR 145B ILE 146B THR 147B ARG 148B LYS 149B GLY 150B ADYEVVHDTFEVNENEGNNGTRGVEYKYSVFVKHKVVAGEWTEISAKFDDVTITRKG -------------------------------------------------------------------------------- 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 TYR 34A GLU 35A VAL 36A VAL 37A HIS 38A ASP 39A THR 40A PHE 41A GLU 42A VAL 43A ASN 44A PHE 45A ASP 46A GLY 47A TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A VAL 53A ASP 54A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A GLU 61A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A LYS 87A GLY 88A PHE 89A TYR 90A LEU 91A ASP 92A GLY 93A VAL 95A TYR 97A SER 118A TYR 119A LEU 120A ASP 121A SER 122A GLU 125A LYS 153A THR 154A ALA 155A VAL 156A ASN 157A ILE 158A THR 159A VAL 175A ARG 179A VAL 208B LEU 209B ASN 210B SER 211B GLY 212B THR 213B VAL 214B ASN 215B ASN 216B SER 217B SER 218B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B VAL 243B GLN 244B SER 245B GLY 246B SER 247B ASN 251B ARG 253B VAL 254B SER 255B LEU 256B ASN 257B ARG 258B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B GLN 321B ARG 322B GLN 323B TYR 324B PRO 325B SER 326B LEU 327B ASN 328B PRO 506B ASN 526B YEVVHDTFEVNFDGWCNLGVDTYLTAVERGMMVINGAYSEKGFYLDGVYSYLDSEKTAVNITVRVLNSGTVNNSSIKALILIEATLVQSGSNRVSLNRAASILNFCAQNNIWAEIQRQYPSLNPN PROJECTED INTERFACE residues for PREDICTION TYR 3B GLU 4B VAL 5B VAL 6B HIS 7B ASP 8B THR 9B PHE 10B GLU 11B VAL 12B ASN 13B PHE 14B ASP 15B GLY 16B TRP 17B CYS 18B ASN 19B LEU 20B GLY 21B VAL 22B ASP 23B THR 24B TYR 25B LEU 26B THR 27B ALA 28B VAL 29B GLU 30B ARG 38B GLY 39B MET 40B MET 41B VAL 42B ILE 43B ASN 44B GLY 51B ALA 52B TYR 53B SER 54B GLU 55B LYS 56B GLY 57B PHE 58B TYR 59B LEU 60B ASP 61B GLY 62B VAL 64B TYR 66B SER 87B TYR 88B LEU 89B ASP 90B SER 91B GLU 94B LYS 122B THR 123B ALA 124B VAL 125B ASN 126B ILE 127B THR 128B VAL 144B ARG 148B VAL 20A LEU 21A ASN 22A SER 23A GLY 24A THR 25A VAL 26A ASN 27A ASN 28A SER 29A SER 30A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ILE 42A GLU 47A ALA 52A THR 53A LEU 54A VAL 55A GLN 56A SER 57A GLY 58A SER 59A ASN 63A ARG 65A VAL 66A SER 67A LEU 68A ASN 69A ARG 70A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A TRP 99A ALA 130A GLU 131A ILE 132A GLN 133A ARG 134A GLN 135A TYR 136A PRO 137A SER 138A LEU 139A ASN 140A PRO 318A ASN 338A YEVVHDTFEVNFDGWCNLGVDTYLTAVERGMMVINGAYSEKGFYLDGVYSYLDSEKTAVNITVRVLNSGTVNNSSIKALILIEATLVQSGSNRVSLNRAASILNFCAQNNIWAEIQRQYPSLNPN -------------------------------------------------------------------------------- P R O J E C T I O N o f I N T E R F A C E R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR INTERFACE residues for TARGET VAL 208B LEU 209B ASN 210B SER 211B GLY 212B THR 213B VAL 214B ASN 215B ASN 216B SER 217B SER 218B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B VAL 243B GLN 244B SER 245B GLY 246B SER 247B ASN 251B ARG 253B VAL 254B SER 255B LEU 256B ASN 257B ARG 258B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B GLN 321B ARG 322B GLN 323B TYR 324B PRO 325B SER 326B LEU 327B ASN 328B PRO 506B ASN 526B VLNSGTVNNSSIKALILIEATLVQSGSNRVSLNRAASILNFCAQNNIWAEIQRQYPSLNPN PROJECTED RECEPTOR INTERFACE residues for PREDICTION VAL 20A LEU 21A ASN 22A SER 23A GLY 24A THR 25A VAL 26A ASN 27A ASN 28A SER 29A SER 30A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ILE 42A GLU 47A ALA 52A THR 53A LEU 54A VAL 55A GLN 56A SER 57A GLY 58A SER 59A ASN 63A ARG 65A VAL 66A SER 67A LEU 68A ASN 69A ARG 70A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A TRP 99A ALA 130A GLU 131A ILE 132A GLN 133A ARG 134A GLN 135A TYR 136A PRO 137A SER 138A LEU 139A ASN 140A PRO 318A ASN 338A VLNSGTVNNSSIKALILIEATLVQSGSNRVSLNRAASILNFCAQNNIWAEIQRQYPSLNPN -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET ALA 32A ASP 33A TYR 34A GLU 35A VAL 36A VAL 37A HIS 38A ASP 39A THR 40A PHE 41A GLU 42A VAL 43A ASN 44A PHE 45A ASP 46A GLY 47A TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A VAL 53A ASP 54A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A GLU 61A ASN 62A GLU 63A GLY 64A ASN 65A ASN 66A GLY 67A THR 68A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A ARG 76A SER 77A SER 78A ALA 79A SER 80A ASP 81A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A LYS 87A GLY 88A PHE 89A TYR 90A LEU 91A ASP 92A GLY 93A GLY 94A VAL 95A GLU 96A TYR 97A LYS 98A TYR 99A SER 100A VAL 101A PHE 102A VAL 103A LYS 104A HIS 105A ASN 106A GLY 107A THR 108A GLY 109A THR 110A GLU 111A THR 112A PHE 113A LYS 114A LEU 115A SER 116A VAL 117A SER 118A TYR 119A LEU 120A ASP 121A SER 122A GLU 123A THR 124A GLU 125A GLU 126A GLU 127A ASN 128A LYS 129A GLU 130A VAL 131A ILE 132A ALA 133A THR 134A LYS 135A ASP 136A VAL 137A VAL 138A ALA 139A GLY 140A GLU 141A TRP 142A THR 143A GLU 144A ILE 145A SER 146A ALA 147A LYS 148A TYR 149A LYS 150A ALA 151A PRO 152A LYS 153A THR 154A ALA 155A VAL 156A ASN 157A ILE 158A THR 159A LEU 160A SER 161A ILE 162A THR 163A THR 164A ASP 165A SER 166A THR 167A VAL 168A ASP 169A PHE 170A ILE 171A PHE 172A ASP 173A ASP 174A VAL 175A THR 176A ILE 177A THR 178A ARG 179A LYS 180A GLY 181A ADYEVVHDTFEVNFDGWCNLGVDTYLTAVENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYLDSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRKG PROJECTED LIGAND residues for PREDICTION ALA 1B ASP 2B TYR 3B GLU 4B VAL 5B VAL 6B HIS 7B ASP 8B THR 9B PHE 10B GLU 11B VAL 12B ASN 13B PHE 14B ASP 15B GLY 16B TRP 17B CYS 18B ASN 19B LEU 20B GLY 21B VAL 22B ASP 23B THR 24B TYR 25B LEU 26B THR 27B ALA 28B VAL 29B GLU 30B ASN 31B GLU 32B GLY 33B ASN 34B ASN 35B GLY 36B THR 37B ARG 38B GLY 39B MET 40B MET 41B VAL 42B ILE 43B ASN 44B ARG 45B SER 46B SER 47B ALA 48B SER 49B ASP 50B GLY 51B ALA 52B TYR 53B SER 54B GLU 55B LYS 56B GLY 57B PHE 58B TYR 59B LEU 60B ASP 61B GLY 62B GLY 63B VAL 64B GLU 65B TYR 66B LYS 67B TYR 68B SER 69B VAL 70B PHE 71B VAL 72B LYS 73B HIS 74B ASN 75B GLY 76B THR 77B GLY 78B THR 79B GLU 80B THR 81B PHE 82B LYS 83B LEU 84B SER 85B VAL 86B SER 87B TYR 88B LEU 89B ASP 90B SER 91B GLU 92B THR 93B GLU 94B GLU 95B GLU 96B ASN 97B LYS 98B GLU 99B VAL 100B ILE 101B ALA 102B THR 103B LYS 104B ASP 105B VAL 106B VAL 107B ALA 108B GLY 109B GLU 110B TRP 111B THR 112B GLU 113B ILE 114B SER 115B ALA 116B LYS 117B TYR 118B LYS 119B ALA 120B PRO 121B LYS 122B THR 123B ALA 124B VAL 125B ASN 126B ILE 127B THR 128B LEU 129B SER 130B ILE 131B THR 132B THR 133B ASP 134B SER 135B THR 136B VAL 137B ASP 138B PHE 139B ILE 140B PHE 141B ASP 142B ASP 143B VAL 144B THR 145B ILE 146B THR 147B ARG 148B LYS 149B GLY 150B ADYEVVHDTFEVNFDGWCNLGVDTYLTAVENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYLDSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRKG -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET TYR 189B ALA 190B ALA 191B ASN 192B ALA 193B VAL 194B LEU 195B LYS 196B ASP 197B MET 198B TYR 199B ALA 200B ASN 201B TYR 202B PHE 203B ARG 204B VAL 205B GLY 206B SER 207B VAL 208B LEU 209B ASN 210B SER 211B GLY 212B THR 213B VAL 214B ASN 215B ASN 216B SER 217B SER 218B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ARG 225B GLU 226B PHE 227B ASN 228B SER 229B ILE 230B THR 231B CYS 232B GLU 233B ASN 234B GLU 235B MET 236B LYS 237B PRO 238B ASP 239B ALA 240B THR 241B LEU 242B VAL 243B GLN 244B SER 245B GLY 246B SER 247B THR 248B ASN 249B THR 250B ASN 251B ILE 252B ARG 253B VAL 254B SER 255B LEU 256B ASN 257B ARG 258B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B ALA 272B VAL 273B ARG 274B GLY 275B HIS 276B THR 277B LEU 278B VAL 279B TRP 280B HIS 281B SER 282B GLN 283B THR 284B PRO 285B GLN 286B TRP 287B PHE 288B PHE 289B LYS 290B ASP 291B ASN 292B PHE 293B GLN 294B ASP 295B ASN 296B GLY 297B ASN 298B TRP 299B VAL 300B SER 301B GLN 302B SER 303B VAL 304B MET 305B ASP 306B GLN 307B ARG 308B LEU 309B GLU 310B SER 311B TYR 312B ILE 313B LYS 314B ASN 315B MET 316B PHE 317B ALA 318B GLU 319B ILE 320B GLN 321B ARG 322B GLN 323B TYR 324B PRO 325B SER 326B LEU 327B ASN 328B LEU 329B TYR 330B ALA 331B TYR 332B ASP 333B VAL 334B VAL 335B ASN 336B ALA 337B ALA 338B VAL 339B SER 340B ASP 341B ASP 342B ALA 343B ASN 344B ARG 345B THR 346B ARG 347B TYR 348B TYR 349B GLY 350B GLY 351B ALA 352B ARG 353B GLU 354B PRO 355B GLY 356B TYR 357B GLY 358B ASN 359B GLY 360B ARG 361B SER 362B PRO 363B TRP 364B VAL 365B GLN 366B ILE 367B TYR 368B GLY 369B ASP 370B ASN 371B LYS 372B PHE 373B ILE 374B GLU 375B LYS 376B ALA 377B PHE 378B THR 379B TYR 380B ALA 381B ARG 382B LYS 383B TYR 384B ALA 385B PRO 386B ALA 387B ASN 388B CYS 389B LYS 390B LEU 391B TYR 392B TYR 393B ASN 394B ASP 395B TYR 396B ASN 397B GLU 398B TYR 399B TRP 400B ASP 401B HIS 402B LYS 403B ARG 404B ASP 405B CYS 406B ILE 407B ALA 408B SER 409B ILE 410B CYS 411B ALA 412B ASN 413B LEU 414B TYR 415B ASN 416B LYS 417B GLY 418B LEU 419B LEU 420B ASP 421B GLY 422B VAL 423B GLY 424B MET 425B GLN 426B SER 427B HIS 428B ILE 429B ASN 430B ALA 431B ASP 432B MET 433B ASN 434B GLY 435B PHE 436B SER 437B GLY 438B ILE 439B GLN 440B ASN 441B TYR 442B LYS 443B ALA 444B ALA 445B LEU 446B GLN 447B LYS 448B TYR 449B ILE 450B ASN 451B ILE 452B GLY 453B CYS 454B ASP 455B VAL 456B GLN 457B ILE 458B THR 459B GLU 460B LEU 461B ASP 462B ILE 463B SER 464B THR 465B GLU 466B ASN 467B GLY 468B LYS 469B PHE 470B SER 471B LEU 472B GLN 473B GLN 474B GLN 475B ALA 476B ASP 477B LYS 478B TYR 479B LYS 480B ALA 481B VAL 482B PHE 483B GLN 484B ALA 485B ALA 486B VAL 487B ASP 488B ILE 489B ASN 490B ARG 491B THR 492B SER 493B SER 494B LEU 495B GLY 496B LYS 497B VAL 498B THR 499B ALA 500B VAL 501B CYS 502B VAL 503B TRP 504B GLY 505B PRO 506B ASN 507B ASP 508B ALA 509B ASN 510B THR 511B TRP 512B LEU 513B GLY 514B SER 515B GLN 516B ASN 517B ALA 518B PRO 519B LEU 520B LEU 521B PHE 522B ASN 523B ALA 524B ASN 525B ASN 526B GLN 527B PRO 528B LYS 529B PRO 530B ALA 531B TYR 532B ASN 533B ALA 534B VAL 535B ALA 536B SER 537B YAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDATLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWVSQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNAAVSDDANRTRYYGGAREPGYGNGRSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLLDGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYKAVFQAAVDINRTSSLGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVAS PROJECTED RECEPTOR residues for PREDICTION TYR 1A ALA 2A ALA 3A ASN 4A ALA 5A VAL 6A LEU 7A LYS 8A ASP 9A MET 10A TYR 11A ALA 12A ASN 13A TYR 14A PHE 15A ARG 16A VAL 17A GLY 18A SER 19A VAL 20A LEU 21A ASN 22A SER 23A GLY 24A THR 25A VAL 26A ASN 27A ASN 28A SER 29A SER 30A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ARG 37A GLU 38A PHE 39A ASN 40A SER 41A ILE 42A THR 43A CYS 44A GLU 45A ASN 46A GLU 47A MET 48A LYS 49A PRO 50A ASP 51A ALA 52A THR 53A LEU 54A VAL 55A GLN 56A SER 57A GLY 58A SER 59A THR 60A ASN 61A THR 62A ASN 63A ILE 64A ARG 65A VAL 66A SER 67A LEU 68A ASN 69A ARG 70A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A ALA 84A VAL 85A ARG 86A GLY 87A HIS 88A THR 89A LEU 90A VAL 91A TRP 92A HIS 93A SER 94A GLN 95A THR 96A PRO 97A GLN 98A TRP 99A PHE 100A PHE 101A LYS 102A ASP 103A ASN 104A PHE 105A GLN 106A ASP 107A ASN 108A GLY 109A ASN 110A TRP 111A VAL 112A SER 113A GLN 114A SER 115A VAL 116A MET 117A ASP 118A GLN 119A ARG 120A LEU 121A GLU 122A SER 123A TYR 124A ILE 125A LYS 126A ASN 127A MET 128A PHE 129A ALA 130A GLU 131A ILE 132A GLN 133A ARG 134A GLN 135A TYR 136A PRO 137A SER 138A LEU 139A ASN 140A LEU 141A TYR 142A ALA 143A TYR 144A ASP 145A VAL 146A VAL 147A ASN 148A ALA 149A ALA 150A VAL 151A SER 152A ASP 153A ASP 154A ALA 155A ASN 156A ARG 157A THR 158A ARG 159A TYR 160A TYR 161A GLY 162A GLY 163A ALA 164A ARG 165A GLU 166A PRO 167A GLY 168A TYR 169A GLY 170A ASN 171A GLY 172A ARG 173A SER 174A PRO 175A TRP 176A VAL 177A GLN 178A ILE 179A TYR 180A GLY 181A ASP 182A ASN 183A LYS 184A PHE 185A ILE 186A GLU 187A LYS 188A ALA 189A PHE 190A THR 191A TYR 192A ALA 193A ARG 194A LYS 195A TYR 196A ALA 197A PRO 198A ALA 199A ASN 200A CYS 201A LYS 202A LEU 203A TYR 204A TYR 205A ASN 206A ASP 207A TYR 208A ASN 209A GLU 210A TYR 211A TRP 212A ASP 213A HIS 214A LYS 215A ARG 216A ASP 217A CYS 218A ILE 219A ALA 220A SER 221A ILE 222A CYS 223A ALA 224A ASN 225A LEU 226A TYR 227A ASN 228A LYS 229A GLY 230A LEU 231A LEU 232A ASP 233A GLY 234A VAL 235A GLY 236A MET 237A GLN 238A SER 239A HIS 240A ILE 241A ASN 242A ALA 243A ASP 244A MET 245A ASN 246A GLY 247A PHE 248A SER 249A GLY 250A ILE 251A GLN 252A ASN 253A TYR 254A LYS 255A ALA 256A ALA 257A LEU 258A GLN 259A LYS 260A TYR 261A ILE 262A ASN 263A ILE 264A GLY 265A CYS 266A ASP 267A VAL 268A GLN 269A ILE 270A THR 271A GLU 272A LEU 273A ASP 274A ILE 275A SER 276A THR 277A GLU 278A ASN 279A GLY 280A LYS 281A PHE 282A SER 283A LEU 284A GLN 285A GLN 286A GLN 287A ALA 288A ASP 289A LYS 290A TYR 291A LYS 292A ALA 293A VAL 294A PHE 295A GLN 296A ALA 297A ALA 298A VAL 299A ASP 300A ILE 301A ASN 302A ARG 303A THR 304A SER 305A SER 306A LEU 307A GLY 308A LYS 309A VAL 310A THR 311A ALA 312A VAL 313A CYS 314A VAL 315A TRP 316A GLY 317A PRO 318A ASN 319A ASP 320A ALA 321A ASN 322A THR 323A TRP 324A LEU 325A GLY 326A SER 327A GLN 328A ASN 329A ALA 330A PRO 331A LEU 332A LEU 333A PHE 334A ASN 335A ALA 336A ASN 337A ASN 338A GLN 339A PRO 340A LYS 341A PRO 342A ALA 343A TYR 344A ASN 345A ALA 346A VAL 347A ALA 348A SER 349A YAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDATLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWVSQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNAAVSDDANRTRYYGGAREPGYGNGRSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLLDGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYKAVFQAAVDINRTSSLGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVAS -------------------------------------------------------------------------------- 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: 57 Number of Clashes: 20 TARGET NATIVE CONTACTS: 65 PREDICTION NO CONTACTS: 57 of which native: 0 and non-native: 57 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 64 PREDICTION INTERFACE RESIDUES: 57 of which native: 18 and non-native: 39 p(IR) = 0.2812 p(OP) = 0.6842 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 61 PREDICTION INTERFACE RESIDUES: 49 of which native: 33 and non-native: 16 p(IR) = 0.5410 p(OP) = 0.3265 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 7664.30 RECEPTOR ASA: 16015.80 COMPLEX ASA: 22116.30 IA = 1563.80 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 HIS 38A ASP 39A VAL 43A ASN 44A PHE 45A ASP 46A GLY 47A TRP 48A CYS 49A ASN 50A VAL 53A ASP 54A THR 55A TYR 56A LEU 57A THR 58A ARG 69A TYR 84A GLU 86A LYS 87A GLY 88A PHE 89A TYR 90A ASP 92A VAL 156A ASN 157A LEU 209B SER 211B GLY 212B THR 213B VAL 214B ASN 215B ASN 216B SER 217B ILE 219B LYS 220B ILE 223B VAL 243B SER 245B GLY 246B ARG 253B SER 255B ASN 257B ARG 258B ALA 260B SER 261B ASN 264B PHE 265B ALA 267B GLN 268B ASN 269B ARG 322B GLN 323B TYR 324B PRO 325B SER 326B HDVNFDGWCNVDTYLTRYEKGFYDVNLSGTVNNSIKIVSGRSNRASNFAQNRQYPS PREDICTION ALA 1B ASP 2B TYR 3B GLU 4B HIS 7B THR 9B GLU 11B GLY 33B ASN 34B ASN 35B GLY 36B THR 37B LYS 67B SER 69B PHE 71B GLU 110B TRP 111B GLU 113B ASP 142B ASP 143B THR 145B THR 147B ARG 148B LYS 149B GLY 150B TYR 1A ALA 2A ALA 3A SER 23A GLY 24A VAL 26A ASN 27A SER 29A SER 30A LYS 32A ALA 33A LEU 36A ARG 37A ARG 70A SER 73A ILE 74A ASN 76A PHE 77A GLN 80A ASN 81A ASN 337A ASN 338A GLN 339A ADYEHTEGNNGTKSFEWEDDTTRKGYAASGVNSSKALRRSINFQNNNQ TARGET residue composition PRO 1 GLY 4 ALA 2 VAL 5 LEU 2 ILE 2 MET 0 PHE 3 TYR 4 TRP 1 HIS 1 CYS 1 SER 6 THR 3 ASN 8 GLN 2 ASP 4 GLU 1 LYS 2 ARG 4 UNK 0 non-polar 20 (35.7%) polar 24 (42.9%) charged 12 (21.4%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 0 GLY 4 ALA 4 VAL 1 LEU 1 ILE 1 MET 0 PHE 2 TYR 2 TRP 1 HIS 1 CYS 0 SER 5 THR 4 ASN 7 GLN 2 ASP 3 GLU 4 LYS 3 ARG 3 UNK 0 non-polar 14 (29.2%) polar 20 (41.7%) charged 14 (29.2%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 26 PREDICTION LIGAND INTERFACE RESIDUES: 25 of which native: 1 and non-native: 24 f(IR)_L = 0.0385 f(OP)_L = 0.9600 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 30 PREDICTION RECEPTOR INTERFACE RESIDUES: 23 of which native: 12 and non-native: 11 f(IR)_R = 0.4000 f(OP)_R = 0.4783 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 4027 atoms CALPHA contains 513 atoms BACKBONE contains 2052 atoms LIGAND contains 961 atoms RECEPTOR contains 2225 atoms INTERFACE contains 837 atoms INTERFACE LIGAND contains 372 atoms INTERFACE RECEPTOR contains 465 atoms TARGET INTERFACE RECEPTOR residues are VAL 208B LEU 209B ASN 210B SER 211B GLY 212B THR 213B VAL 214B ASN 215B ASN 216B SER 217B SER 218B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B VAL 243B GLN 244B SER 245B GLY 246B SER 247B ASN 251B ARG 253B VAL 254B SER 255B LEU 256B ASN 257B ARG 258B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B GLN 321B ARG 322B GLN 323B TYR 324B PRO 325B SER 326B LEU 327B ASN 328B PRO 506B ASN 526B VLNSGTVNNSSIKALILIEATLVQSGSNRVSLNRAASILNFCAQNNIWAEIQRQYPSLNPN TARGET INTERFACE LIGAND residues are GLY 47A TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A ASP 54A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A GLU 61A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A LYS 87A GLY 88A PHE 89A TYR 90A LEU 91A ASP 92A GLY 93A VAL 95A TYR 97A SER 118A TYR 119A LEU 120A ASP 121A SER 122A GLU 125A LYS 153A THR 154A ALA 155A VAL 156A ASN 157A ILE 158A THR 159A GWCNLGDTYLTAVERGMMVINGAYSEKGFYLDGVYSYLDSEKTAVNIT -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 837 atoms in TARGET INTERFACE 837 atoms in PREDICTION INTERFACE (projected) 465 atoms in TARGET INTERFACE RECEPTOR 465 atoms in PREDICTION INTERFACE RECEPTOR (projected) 469 atoms in TARGET LIGAND 469 atoms in PREDICTION LIGAND (projected) 1618 atoms in TARGET RECEPTOR 1618 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: 33 residues out of a possible 61 overlap with TARGET LEU 21A ASN 22A SER 23A GLY 24A THR 25A VAL 26A ASN 27A ASN 28A SER 29A SER 30A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ILE 42A ASN 69A ARG 70A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A ASN 338A LNSGTVNNSSIKALILINRAASILNFCAQNNIN -------------------------------------------------------------------------------- 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 59 common out of 150 LIGAND residues M_RMSD(L) = 0.7517 -------------------------------------------------------------------------------- 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 204 common out of 363 RECEPTOR residues M_RMSD(R) = 0.9838 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 4027 atoms CALPHA contains 513 atoms BACKBONE contains 2052 atoms LIGAND contains 272 atoms RECEPTOR contains 1618 atoms INTERFACE contains 360 atoms INTERFACE LIGAND contains 108 atoms INTERFACE RECEPTOR contains 252 atoms TARGET INTERFACE LIGAND residues are TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A TYR 97A THR 159A WCNLGTYLTAVRGMMVINGAYSEYT TARGET INTERFACE RECEPTOR residues are VAL 208B LEU 209B ASN 210B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B PRO 506B ASN 526B VLNIKALILIEATLAASILNFCAQNNIWAEIPN -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 447 atoms in TARGET INTERFACE 447 atoms in PREDICTION INTERFACE (projected) 252 atoms in TARGET INTERFACE RECEPTOR 252 atoms in PREDICTION INTERFACE RECEPTOR (projected) 469 atoms in TARGET LIGAND 469 atoms in PREDICTION LIGAND (projected) 1618 atoms in TARGET RECEPTOR 1618 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 33 matching residues out of a possible 61 with RMSD of 0.8646 The matching residues are: TARGET VAL 208B LEU 209B ASN 210B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B PRO 506B ASN 526B VLNIKALILIEATLAASILNFCAQNNIWAEIPN PREDICTION VAL 20A LEU 21A ASN 22A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ILE 42A GLU 47A ALA 52A THR 53A LEU 54A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A TRP 99A ALA 130A GLU 131A ILE 132A PRO 318A ASN 338A VLNIKALILIEATLAASILNFCAQNNIWAEIPN Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.9838 The matching residues are: TARGET LEU 195B LYS 196B ASP 197B MET 198B TYR 199B ALA 200B ASN 201B TYR 202B PHE 203B ARG 204B VAL 205B GLY 206B SER 207B VAL 208B LEU 209B ASN 210B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ARG 225B GLU 226B PHE 227B ASN 228B SER 229B ILE 230B THR 231B CYS 232B GLU 233B ASN 234B GLU 235B MET 236B LYS 237B PRO 238B ASP 239B ALA 240B THR 241B LEU 242B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B ALA 272B VAL 273B ARG 274B GLY 275B HIS 276B THR 277B LEU 278B VAL 279B TRP 280B HIS 281B SER 282B GLN 283B THR 284B PRO 285B GLN 286B TRP 287B PHE 288B PHE 289B LYS 290B GLY 297B ASN 298B TRP 299B VAL 300B SER 301B GLN 302B SER 303B VAL 304B MET 305B ASP 306B GLN 307B ARG 308B LEU 309B GLU 310B SER 311B TYR 312B ILE 313B LYS 314B ASN 315B MET 316B PHE 317B ALA 318B GLU 319B ILE 320B LEU 329B TYR 330B ALA 331B TYR 332B ASP 333B VAL 334B VAL 335B ASN 336B ALA 337B ALA 338B VAL 339B SER 340B ASP 341B ASP 342B PRO 363B TRP 364B VAL 365B GLN 366B ILE 367B TYR 368B HIS 428B ILE 429B ASN 430B ALA 431B SER 437B GLY 438B ILE 439B GLN 440B ASN 441B TYR 442B LYS 443B ALA 444B ALA 445B LEU 446B GLN 447B LYS 448B TYR 449B ILE 450B ASN 451B ILE 452B GLY 453B CYS 454B ASP 455B VAL 456B GLN 457B ILE 458B THR 459B GLU 460B LEU 461B ASP 462B ILE 463B SER 464B THR 465B SER 471B LEU 472B GLN 473B GLN 474B GLN 475B ALA 476B ASP 477B LYS 478B TYR 479B LYS 480B ALA 481B VAL 482B PHE 483B GLN 484B ALA 485B ALA 486B VAL 487B ASP 488B LYS 497B VAL 498B THR 499B ALA 500B VAL 501B CYS 502B VAL 503B TRP 504B GLY 505B PRO 506B ASN 507B ASP 508B ALA 509B ASN 510B THR 511B TRP 512B LEU 513B ALA 518B PRO 519B LEU 520B LEU 521B PHE 522B ASN 523B ALA 524B ASN 525B ASN 526B GLN 527B PRO 528B LYS 529B PRO 530B ALA 531B TYR 532B ASN 533B ALA 534B VAL 535B ALA 536B SER 537B LKDMYANYFRVGSVLNIKALILREFNSITCENEMKPDATLAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKGNWVSQSVMDQRLESYIKNMFAEILYAYDVVNAAVSDDPWVQIYHINASGIQNYKAALQKYINIGCDVQITELDISTSLQQQADKYKAVFQAAVDKVTAVCVWGPNDANTWLAPLLFNANNQPKPAYNAVAS PREDICTION LEU 7A LYS 8A ASP 9A MET 10A TYR 11A ALA 12A ASN 13A TYR 14A PHE 15A ARG 16A VAL 17A GLY 18A SER 19A VAL 20A LEU 21A ASN 22A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ARG 37A GLU 38A PHE 39A ASN 40A SER 41A ILE 42A THR 43A CYS 44A GLU 45A ASN 46A GLU 47A MET 48A LYS 49A PRO 50A ASP 51A ALA 52A THR 53A LEU 54A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A ALA 84A VAL 85A ARG 86A GLY 87A HIS 88A THR 89A LEU 90A VAL 91A TRP 92A HIS 93A SER 94A GLN 95A THR 96A PRO 97A GLN 98A TRP 99A PHE 100A PHE 101A LYS 102A GLY 109A ASN 110A TRP 111A VAL 112A SER 113A GLN 114A SER 115A VAL 116A MET 117A ASP 118A GLN 119A ARG 120A LEU 121A GLU 122A SER 123A TYR 124A ILE 125A LYS 126A ASN 127A MET 128A PHE 129A ALA 130A GLU 131A ILE 132A LEU 141A TYR 142A ALA 143A TYR 144A ASP 145A VAL 146A VAL 147A ASN 148A ALA 149A ALA 150A VAL 151A SER 152A ASP 153A ASP 154A PRO 175A TRP 176A VAL 177A GLN 178A ILE 179A TYR 180A HIS 240A ILE 241A ASN 242A ALA 243A SER 249A GLY 250A ILE 251A GLN 252A ASN 253A TYR 254A LYS 255A ALA 256A ALA 257A LEU 258A GLN 259A LYS 260A TYR 261A ILE 262A ASN 263A ILE 264A GLY 265A CYS 266A ASP 267A VAL 268A GLN 269A ILE 270A THR 271A GLU 272A LEU 273A ASP 274A ILE 275A SER 276A THR 277A SER 283A LEU 284A GLN 285A GLN 286A GLN 287A ALA 288A ASP 289A LYS 290A TYR 291A LYS 292A ALA 293A VAL 294A PHE 295A GLN 296A ALA 297A ALA 298A VAL 299A ASP 300A LYS 309A VAL 310A THR 311A ALA 312A VAL 313A CYS 314A VAL 315A TRP 316A GLY 317A PRO 318A ASN 319A ASP 320A ALA 321A ASN 322A THR 323A TRP 324A LEU 325A ALA 330A PRO 331A LEU 332A LEU 333A PHE 334A ASN 335A ALA 336A ASN 337A ASN 338A GLN 339A PRO 340A LYS 341A PRO 342A ALA 343A TYR 344A ASN 345A ALA 346A VAL 347A ALA 348A SER 349A LKDMYANYFRVGSVLNIKALILREFNSITCENEMKPDATLAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKGNWVSQSVMDQRLESYIKNMFAEILYAYDVVNAAVSDDPWVQIYHINASGIQNYKAALQKYINIGCDVQITELDISTSLQQQADKYKAVFQAAVDKVTAVCVWGPNDANTWLAPLLFNANNQPKPAYNAVAS -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 59 target and 59 prediction residues TARGET LIGAND AVG COORDINATES: -33.0856 8.7859 1.0142 PREDICTION LIGAND AVG COORDINATES: -31.5570 -3.4614 -16.9728 DISTANCE = 21.8143 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: 14 residues out of a possible 25 overlap with TARGET ARG 16A SER 19A VAL 20A LEU 21A ASN 22A THR 25A VAL 26A ASN 28A SER 29A SER 30A ILE 31A GLU 38A PHE 39A ASN 40A SER 41A ILE 42A THR 43A CYS 44A PRO 50A ASP 51A THR 53A LEU 54A VAL 66A ILE 125A RSVLNTVNSSIEFNSITCPDTLVI -------------------------------------------------------------------------------- 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 59 common out of 150 LIGAND residues L_RMSD = 26.1990 -------------------------------------------------------------------------------- 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) = 124.9329 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 447 atoms in TARGET INTERFACE 447 atoms in PREDICTION INTERFACE (projected) 252 atoms in TARGET INTERFACE RECEPTOR 252 atoms in PREDICTION INTERFACE RECEPTOR (projected) 469 atoms in TARGET LIGAND 469 atoms in PREDICTION LIGAND (projected) 1618 atoms in TARGET RECEPTOR 1618 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 26 residues out of a possible 58 overlap with TARGET ARG 16A SER 19A VAL 20A LEU 21A ASN 22A THR 25A VAL 26A ASN 28A SER 29A SER 30A ILE 31A GLU 38A PHE 39A ASN 40A SER 41A ILE 42A THR 43A CYS 44A PRO 50A ASP 51A THR 53A LEU 54A VAL 66A ILE 125A GLU 166A PRO 167A GLY 168A TRP 176A VAL 177A GLN 178A ILE 179A TYR 180A ILE 186A THR 191A TYR 196A ALA 197A TRP 212A ASP 213A HIS 214A LYS 215A ARG 216A ASP 217A CYS 218A ILE 219A SER 221A ILE 222A HIS 240A ILE 275A THR 277A LYS 119B ILE 140B RSVLNTVNSSIEFNSITCPDTLVIEPGWVQIYITYAWDHKRDCISIHITKI -------------------------------------------------------------------------------- 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 26 matching residues out of a possible 58 with RMSD of 10.4601 The matching residues are: TARGET TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A TYR 97A THR 159A VAL 208B LEU 209B ASN 210B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B PRO 506B ASN 526B WCNLGTYLTAVRGMMVINGAYSEYTVLNIKALILIEATLAASILNFCAQNNIWAEIPN PREDICTION TRP 17B CYS 18B ASN 19B LEU 20B GLY 21B THR 24B TYR 25B LEU 26B THR 27B ALA 28B VAL 29B ARG 38B GLY 39B MET 40B MET 41B VAL 42B ILE 43B ASN 44B GLY 51B ALA 52B TYR 53B SER 54B GLU 55B TYR 66B THR 128B VAL 20A LEU 21A ASN 22A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ILE 42A GLU 47A ALA 52A THR 53A LEU 54A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A TRP 99A ALA 130A GLU 131A ILE 132A PRO 318A ASN 338A WCNLGTYLTAVRGMMVINGAYSEYTVLNIKALILIEATLAASILNFCAQNNIWAEIPN -------------------------------------------------------------------------------- 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 58 common out of 125 INTERFACE residues I_RMSD = 10.4601 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 4027 atoms CALPHA contains 513 atoms BACKBONE contains 2052 atoms LIGAND contains 272 atoms RECEPTOR contains 1618 atoms INTERFACE contains 360 atoms INTERFACE LIGAND contains 108 atoms INTERFACE RECEPTOR contains 252 atoms TARGET INTERFACE RECEPTOR residues are VAL 208B LEU 209B ASN 210B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B PRO 506B ASN 526B VLNIKALILIEATLAASILNFCAQNNIWAEIPN TARGET INTERFACE LIGAND residues are TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A TYR 97A THR 159A WCNLGTYLTAVRGMMVINGAYSEYT -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 447 atoms in TARGET INTERFACE 447 atoms in PREDICTION INTERFACE (projected) 252 atoms in TARGET INTERFACE RECEPTOR 252 atoms in PREDICTION INTERFACE RECEPTOR (projected) 469 atoms in TARGET LIGAND 469 atoms in PREDICTION LIGAND (projected) 1618 atoms in TARGET RECEPTOR 1618 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 58 matching residues out of a possible 58 with RMSD of 11.3383 The matching residues are: TARGET TRP 48A CYS 49A ASN 50A LEU 51A GLY 52A THR 55A TYR 56A LEU 57A THR 58A ALA 59A VAL 60A ARG 69A GLY 70A MET 71A MET 72A VAL 73A ILE 74A ASN 75A GLY 82A ALA 83A TYR 84A SER 85A GLU 86A TYR 97A THR 159A VAL 208B LEU 209B ASN 210B ILE 219B LYS 220B ALA 221B LEU 222B ILE 223B LEU 224B ILE 230B GLU 235B ALA 240B THR 241B LEU 242B ALA 259B ALA 260B SER 261B ILE 262B LEU 263B ASN 264B PHE 265B CYS 266B ALA 267B GLN 268B ASN 269B ASN 270B ILE 271B TRP 287B ALA 318B GLU 319B ILE 320B PRO 506B ASN 526B WCNLGTYLTAVRGMMVINGAYSEYTVLNIKALILIEATLAASILNFCAQNNIWAEIPN PREDICTION TRP 17B CYS 18B ASN 19B LEU 20B GLY 21B THR 24B TYR 25B LEU 26B THR 27B ALA 28B VAL 29B ARG 38B GLY 39B MET 40B MET 41B VAL 42B ILE 43B ASN 44B GLY 51B ALA 52B TYR 53B SER 54B GLU 55B TYR 66B THR 128B VAL 20A LEU 21A ASN 22A ILE 31A LYS 32A ALA 33A LEU 34A ILE 35A LEU 36A ILE 42A GLU 47A ALA 52A THR 53A LEU 54A ALA 71A ALA 72A SER 73A ILE 74A LEU 75A ASN 76A PHE 77A CYS 78A ALA 79A GLN 80A ASN 81A ASN 82A ILE 83A TRP 99A ALA 130A GLU 131A ILE 132A PRO 318A ASN 338A WCNLGTYLTAVRGMMVINGAYSEYTVLNIKALILIEATLAASILNFCAQNNIWAEIPN -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 58 common out of 125 SIDE-CHAIN residues S_RMSD = 11.3383 -------------------------------------------------------------------------------- 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 = 26.1990 irmsdbb = 10.4601 classification = incorrect