-------------------------------------------------------------------------------- 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 3346 atoms CALPHA contains 439 atoms BACKBONE contains 1756 atoms LIGAND contains 102 atoms RECEPTOR contains 3244 atoms INTERFACE contains 246 atoms INTERFACE LIGAND contains 83 atoms INTERFACE RECEPTOR contains 163 atoms TARGET INTERFACE RECEPTOR residues are ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A DGRGNVTGKWSNTAGKEWTNSG TARGET INTERFACE LIGAND residues are SER 838B ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B SRGQKRSFAF -------------------------------------------------------------------------------- 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: B Prediction: B RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 T B: -SRGQKRSFSKAFG- P B: GSRGQKRSFSKAFGQ RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 410 420 T A: -GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS P A: QGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYF- 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: SRGQKRSF..AF. T B: SRGQKRSFSKAFG C B: -RGQKRSFSKAF- S B: SRGQKRSFSKAFG I A: ................................................................................................................................................................................................................DG.................................R..GN.VTG.............................K...W..SN.TAG..........................K...E..W..TN..SG.......................................................................................... T A: GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS C A: GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKAS--------- S A: GTVNWSVEDIVKGINS.NLESQLQATQAARKLLS....PPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRN..PAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKL.ETEKLSIMIEECGG............................ -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 100.00 % sequence identity RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 99.77 % sequence presence LIGAND PREDICTION CHAIN B with TARGET CHAIN B: 100.00 % sequence identity LIGAND PREDICTION CHAIN B with TARGET CHAIN B: 100.00 % sequence presence -------------------------------------------------------------------------------- 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 3362 atoms CALPHA contains 441 atoms BACKBONE contains 1764 atoms LIGAND contains 115 atoms RECEPTOR contains 3247 atoms INTERFACE contains 142 atoms INTERFACE LIGAND contains 47 atoms INTERFACE RECEPTOR contains 95 atoms PREDICTION INTERFACE RECEPTOR residues are GLY 80A THR 81A SER 82A ASP 210A ASN 249A THR 252A TRP 287A SER 290A ASN 291A ALA 294A TRP 329A ASN 333A GTSDNTWSNAWN PREDICTION INTERFACE LIGAND residues are GLY 1B SER 2B ARG 3B GLY 4B GLN 5B GLY 14B GLN 15B GSRGQGQ -------------------------------------------------------------------------------- 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 SER 838B ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A SRGQKRSFAFDGRGNVTGKWSNTAGKEWTNSG PROJECTED INTERFACE residues for PREDICTION SER 2B ARG 3B GLY 4B GLN 5B LYS 6B ARG 7B SER 8B PHE 9B ALA 12B PHE 13B ASP 210A GLY 211A ARG 245A GLY 248A ASN 249A VAL 251A THR 252A GLY 253A LYS 283A TRP 287A SER 290A ASN 291A THR 293A ALA 294A GLY 295A LYS 322A GLU 326A TRP 329A THR 332A ASN 333A SER 336A GLY 337A SRGQKRSFAFDGRGNVTGKWSNTAGKEWTNSG -------------------------------------------------------------------------------- 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 ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A DGRGNVTGKWSNTAGKEWTNSG PROJECTED RECEPTOR INTERFACE residues for PREDICTION ASP 210A GLY 211A ARG 245A GLY 248A ASN 249A VAL 251A THR 252A GLY 253A LYS 283A TRP 287A SER 290A ASN 291A THR 293A ALA 294A GLY 295A LYS 322A GLU 326A TRP 329A THR 332A ASN 333A SER 336A GLY 337A DGRGNVTGKWSNTAGKEWTNSG -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET SER 838B ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B SER 846B LYS 847B ALA 848B PHE 849B GLY 850B SRGQKRSFSKAFG PROJECTED LIGAND residues for PREDICTION SER 2B ARG 3B GLY 4B GLN 5B LYS 6B ARG 7B SER 8B PHE 9B SER 10B LYS 11B ALA 12B PHE 13B GLY 14B SRGQKRSFSKAFG -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET GLY 72A THR 73A VAL 74A ASN 75A TRP 76A SER 77A VAL 78A GLU 79A ASP 80A ILE 81A VAL 82A LYS 83A GLY 84A ILE 85A ASN 86A SER 87A ASN 88A ASN 89A LEU 90A GLU 91A SER 92A GLN 93A LEU 94A GLN 95A ALA 96A THR 97A GLN 98A ALA 99A ALA 100A ARG 101A LYS 102A LEU 103A LEU 104A SER 105A ARG 106A GLU 107A LYS 108A GLN 109A PRO 110A PRO 111A ILE 112A ASP 113A ASN 114A ILE 115A ILE 116A ARG 117A ALA 118A GLY 119A LEU 120A ILE 121A PRO 122A LYS 123A PHE 124A VAL 125A SER 126A PHE 127A LEU 128A GLY 129A LYS 130A THR 131A ASP 132A CYS 133A SER 134A PRO 135A ILE 136A GLN 137A PHE 138A GLU 139A SER 140A ALA 141A TRP 142A ALA 143A LEU 144A THR 145A ASN 146A ILE 147A ALA 148A SER 149A GLY 150A THR 151A SER 152A GLU 153A GLN 154A THR 155A LYS 156A ALA 157A VAL 158A VAL 159A ASP 160A GLY 161A GLY 162A ALA 163A ILE 164A PRO 165A ALA 166A PHE 167A ILE 168A SER 169A LEU 170A LEU 171A ALA 172A SER 173A PRO 174A HIS 175A ALA 176A HIS 177A ILE 178A SER 179A GLU 180A GLN 181A ALA 182A VAL 183A TRP 184A ALA 185A LEU 186A GLY 187A ASN 188A ILE 189A ALA 190A GLY 191A ASP 192A GLY 193A SER 194A ALA 195A PHE 196A ARG 197A ASP 198A LEU 199A VAL 200A ILE 201A LYS 202A HIS 203A GLY 204A ALA 205A ILE 206A ASP 207A PRO 208A LEU 209A LEU 210A ALA 211A LEU 212A LEU 213A ALA 214A VAL 215A PRO 216A ASP 217A LEU 218A SER 219A THR 220A LEU 221A ALA 222A CYS 223A GLY 224A TYR 225A LEU 226A ARG 227A ASN 228A LEU 229A THR 230A TRP 231A THR 232A LEU 233A SER 234A ASN 235A LEU 236A CYS 237A ARG 238A ASN 239A LYS 240A ASN 241A PRO 242A ALA 243A PRO 244A PRO 245A LEU 246A ASP 247A ALA 248A VAL 249A GLU 250A GLN 251A ILE 252A LEU 253A PRO 254A THR 255A LEU 256A VAL 257A ARG 258A LEU 259A LEU 260A HIS 261A HIS 262A ASN 263A ASP 264A PRO 265A GLU 266A VAL 267A LEU 268A ALA 269A ASP 270A SER 271A CYS 272A TRP 273A ALA 274A ILE 275A SER 276A TYR 277A LEU 278A THR 279A ASP 280A GLY 281A PRO 282A ASN 283A GLU 284A ARG 285A ILE 286A GLU 287A MET 288A VAL 289A VAL 290A LYS 291A LYS 292A GLY 293A VAL 294A VAL 295A PRO 296A GLN 297A LEU 298A VAL 299A LYS 300A LEU 301A LEU 302A GLY 303A ALA 304A THR 305A GLU 306A LEU 307A PRO 308A ILE 309A VAL 310A THR 311A PRO 312A ALA 313A LEU 314A ARG 315A ALA 316A ILE 317A GLY 318A ASN 319A ILE 320A VAL 321A THR 322A GLY 323A THR 324A ASP 325A GLU 326A GLN 327A THR 328A GLN 329A LYS 330A VAL 331A ILE 332A ASP 333A ALA 334A GLY 335A ALA 336A LEU 337A ALA 338A VAL 339A PHE 340A PRO 341A SER 342A LEU 343A LEU 344A THR 345A ASN 346A PRO 347A LYS 348A THR 349A ASN 350A ILE 351A GLN 352A LYS 353A GLU 354A ALA 355A THR 356A TRP 357A THR 358A MET 359A SER 360A ASN 361A ILE 362A THR 363A ALA 364A GLY 365A ARG 366A GLN 367A ASP 368A GLN 369A ILE 370A GLN 371A GLN 372A VAL 373A VAL 374A ASN 375A HIS 376A GLY 377A LEU 378A VAL 379A PRO 380A PHE 381A LEU 382A VAL 383A GLY 384A VAL 385A LEU 386A SER 387A LYS 388A ALA 389A ASP 390A PHE 391A LYS 392A THR 393A GLN 394A LYS 395A GLU 396A ALA 397A ALA 398A TRP 399A ALA 400A ILE 401A THR 402A ASN 403A TYR 404A THR 405A SER 406A GLY 407A GLY 408A THR 409A VAL 410A GLU 411A GLN 412A ILE 413A VAL 414A TYR 415A LEU 416A VAL 417A HIS 418A CYS 419A GLY 420A ILE 421A ILE 422A GLU 423A PRO 424A LEU 425A MET 426A ASN 427A LEU 428A LEU 429A SER 430A ALA 431A LYS 432A ASP 433A THR 434A LYS 435A ILE 436A ILE 437A GLN 438A VAL 439A ILE 440A LEU 441A ASP 442A ALA 443A ILE 444A SER 445A ASN 446A ILE 447A PHE 448A GLN 449A ALA 450A ALA 451A GLU 452A LYS 453A LEU 454A GLY 455A GLU 456A THR 457A GLU 458A LYS 459A LEU 460A SER 461A ILE 462A MET 463A ILE 464A GLU 465A GLU 466A CYS 467A GLY 468A GLY 469A LEU 470A ASP 471A LYS 472A ILE 473A GLU 474A ALA 475A LEU 476A GLN 477A ARG 478A HIS 479A GLU 480A ASN 481A GLU 482A SER 483A VAL 484A TYR 485A LYS 486A ALA 487A SER 488A LEU 489A ASN 490A LEU 491A ILE 492A GLU 493A LYS 494A TYR 495A PHE 496A GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYF PROJECTED RECEPTOR residues for PREDICTION GLY 2A THR 3A VAL 4A ASN 5A TRP 6A SER 7A VAL 8A GLU 9A ASP 10A ILE 11A VAL 12A LYS 13A GLY 14A ILE 15A ASN 16A SER 17A ASN 18A ASN 19A LEU 20A GLU 21A SER 22A GLN 23A LEU 24A GLN 25A ALA 26A THR 27A GLN 28A ALA 29A ALA 30A ARG 31A LYS 32A LEU 33A LEU 34A SER 35A ARG 36A GLU 37A LYS 38A GLN 39A PRO 40A PRO 41A ILE 42A ASP 43A ASN 44A ILE 45A ILE 46A ARG 47A ALA 48A GLY 49A LEU 50A ILE 51A PRO 52A LYS 53A PHE 54A VAL 55A SER 56A PHE 57A LEU 58A GLY 59A LYS 60A THR 61A ASP 62A CYS 63A SER 64A PRO 65A ILE 66A GLN 67A PHE 68A GLU 69A SER 70A ALA 71A TRP 72A ALA 73A LEU 74A THR 75A ASN 76A ILE 77A ALA 78A SER 79A GLY 80A THR 81A SER 82A GLU 83A GLN 84A THR 85A LYS 86A ALA 87A VAL 88A VAL 89A ASP 90A GLY 91A GLY 92A ALA 93A ILE 94A PRO 95A ALA 96A PHE 97A ILE 98A SER 99A LEU 100A LEU 101A ALA 102A SER 103A PRO 104A HIS 105A ALA 106A HIS 107A ILE 108A SER 109A GLU 110A GLN 111A ALA 112A VAL 113A TRP 114A ALA 115A LEU 116A GLY 117A ASN 118A ILE 119A ALA 120A GLY 121A ASP 122A GLY 123A SER 124A ALA 125A PHE 126A ARG 127A ASP 128A LEU 129A VAL 130A ILE 131A LYS 132A HIS 133A GLY 134A ALA 135A ILE 136A ASP 137A PRO 138A LEU 139A LEU 140A ALA 141A LEU 142A LEU 143A ALA 144A VAL 145A PRO 146A ASP 147A LEU 148A SER 149A THR 150A LEU 151A ALA 152A CYS 153A GLY 154A TYR 155A LEU 156A ARG 157A ASN 158A LEU 159A THR 160A TRP 161A THR 162A LEU 163A SER 164A ASN 165A LEU 166A CYS 167A ARG 168A ASN 169A LYS 170A ASN 171A PRO 172A ALA 173A PRO 174A PRO 175A LEU 176A ASP 177A ALA 178A VAL 179A GLU 180A GLN 181A ILE 182A LEU 183A PRO 184A THR 185A LEU 186A VAL 187A ARG 188A LEU 189A LEU 190A HIS 191A HIS 192A ASN 193A ASP 194A PRO 195A GLU 196A VAL 197A LEU 198A ALA 199A ASP 200A SER 201A CYS 202A TRP 203A ALA 204A ILE 205A SER 206A TYR 207A LEU 208A THR 209A ASP 210A GLY 211A PRO 212A ASN 213A GLU 214A ARG 215A ILE 216A GLU 217A MET 218A VAL 219A VAL 220A LYS 221A LYS 222A GLY 223A VAL 224A VAL 225A PRO 226A GLN 227A LEU 228A VAL 229A LYS 230A LEU 231A LEU 232A GLY 233A ALA 234A THR 235A GLU 236A LEU 237A PRO 238A ILE 239A VAL 240A THR 241A PRO 242A ALA 243A LEU 244A ARG 245A ALA 246A ILE 247A GLY 248A ASN 249A ILE 250A VAL 251A THR 252A GLY 253A THR 254A ASP 255A GLU 256A GLN 257A THR 258A GLN 259A LYS 260A VAL 261A ILE 262A ASP 263A ALA 264A GLY 265A ALA 266A LEU 267A ALA 268A VAL 269A PHE 270A PRO 271A SER 272A LEU 273A LEU 274A THR 275A ASN 276A PRO 277A LYS 278A THR 279A ASN 280A ILE 281A GLN 282A LYS 283A GLU 284A ALA 285A THR 286A TRP 287A THR 288A MET 289A SER 290A ASN 291A ILE 292A THR 293A ALA 294A GLY 295A ARG 296A GLN 297A ASP 298A GLN 299A ILE 300A GLN 301A GLN 302A VAL 303A VAL 304A ASN 305A HIS 306A GLY 307A LEU 308A VAL 309A PRO 310A PHE 311A LEU 312A VAL 313A GLY 314A VAL 315A LEU 316A SER 317A LYS 318A ALA 319A ASP 320A PHE 321A LYS 322A THR 323A GLN 324A LYS 325A GLU 326A ALA 327A ALA 328A TRP 329A ALA 330A ILE 331A THR 332A ASN 333A TYR 334A THR 335A SER 336A GLY 337A GLY 338A THR 339A VAL 340A GLU 341A GLN 342A ILE 343A VAL 344A TYR 345A LEU 346A VAL 347A HIS 348A CYS 349A GLY 350A ILE 351A ILE 352A GLU 353A PRO 354A LEU 355A MET 356A ASN 357A LEU 358A LEU 359A SER 360A ALA 361A LYS 362A ASP 363A THR 364A LYS 365A ILE 366A ILE 367A GLN 368A VAL 369A ILE 370A LEU 371A ASP 372A ALA 373A ILE 374A SER 375A ASN 376A ILE 377A PHE 378A GLN 379A ALA 380A ALA 381A GLU 382A LYS 383A LEU 384A GLY 385A GLU 386A THR 387A GLU 388A LYS 389A LEU 390A SER 391A ILE 392A MET 393A ILE 394A GLU 395A GLU 396A CYS 397A GLY 398A GLY 399A LEU 400A ASP 401A LYS 402A ILE 403A GLU 404A ALA 405A LEU 406A GLN 407A ARG 408A HIS 409A GLU 410A ASN 411A GLU 412A SER 413A VAL 414A TYR 415A LYS 416A ALA 417A SER 418A LEU 419A ASN 420A LEU 421A ILE 422A GLU 423A LYS 424A TYR 425A PHE 426A GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYF -------------------------------------------------------------------------------- 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: 11 Number of Clashes: 0 TARGET NATIVE CONTACTS: 34 PREDICTION NO CONTACTS: 11 of which native: 0 and non-native: 11 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 10 PREDICTION INTERFACE RESIDUES: 7 of which native: 4 and non-native: 3 p(IR) = 0.4000 p(OP) = 0.4286 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 22 PREDICTION INTERFACE RESIDUES: 12 of which native: 9 and non-native: 3 p(IR) = 0.4091 p(OP) = 0.2500 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 1977.10 RECEPTOR ASA: 19327.80 COMPLEX ASA: 20538.80 IA = 766.10 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 SER 838B ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B SER 846B LYS 847B ALA 848B PHE 849B LYS 240A ASP 280A ARG 315A ASN 319A VAL 321A THR 322A GLY 323A THR 324A ASP 325A THR 328A LYS 353A GLU 354A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A ARG 366A GLN 369A LYS 392A LYS 395A GLU 396A TRP 399A ASN 403A SER 406A GLY 407A SRGQKRSFSKAFKDRNVTGTDTKEWSNTAGRQKKEWNSG PREDICTION SER 2B ARG 3B GLY 4B GLN 5B LYS 6B ARG 7B PHE 9B GLY 14B GLN 15B GLY 80A THR 81A SER 82A LYS 170A ASP 210A GLY 211A ARG 245A ASN 249A THR 252A GLU 284A TRP 287A ASN 291A ALA 294A LYS 325A GLU 326A TRP 329A LYS 365A VAL 369A SRGQKRFGQGTSKDGRNTEWNAKEWKV TARGET residue composition PRO 0 GLY 4 ALA 2 VAL 1 LEU 0 ILE 0 MET 0 PHE 2 TYR 0 TRP 2 HIS 0 CYS 0 SER 5 THR 4 ASN 3 GLN 2 ASP 2 GLU 2 LYS 6 ARG 4 UNK 0 non-polar 11 (28.2%) polar 14 (35.9%) charged 14 (35.9%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 0 GLY 4 ALA 1 VAL 1 LEU 0 ILE 0 MET 0 PHE 1 TYR 0 TRP 2 HIS 0 CYS 0 SER 2 THR 2 ASN 2 GLN 2 ASP 1 GLU 2 LYS 4 ARG 3 UNK 0 non-polar 9 (33.3%) polar 8 (29.6%) charged 10 (37.0%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 12 PREDICTION LIGAND INTERFACE RESIDUES: 9 of which native: 7 and non-native: 2 f(IR)_L = 0.5833 f(OP)_L = 0.2222 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 27 PREDICTION RECEPTOR INTERFACE RESIDUES: 18 of which native: 12 and non-native: 6 f(IR)_R = 0.4444 f(OP)_R = 0.3333 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3346 atoms CALPHA contains 439 atoms BACKBONE contains 1756 atoms LIGAND contains 92 atoms RECEPTOR contains 3165 atoms INTERFACE contains 240 atoms INTERFACE LIGAND contains 77 atoms INTERFACE RECEPTOR contains 163 atoms TARGET INTERFACE RECEPTOR residues are ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A DGRGNVTGKWSNTAGKEWTNSG TARGET INTERFACE LIGAND residues are ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B RGQKRSFAF -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 240 atoms in TARGET INTERFACE 240 atoms in PREDICTION INTERFACE (projected) 163 atoms in TARGET INTERFACE RECEPTOR 163 atoms in PREDICTION INTERFACE RECEPTOR (projected) 92 atoms in TARGET LIGAND 92 atoms in PREDICTION LIGAND (projected) 2942 atoms in TARGET RECEPTOR 2942 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: 9 residues out of a possible 22 overlap with TARGET ASP 210A ASN 249A THR 252A TRP 287A SER 290A ASN 291A ALA 294A TRP 329A ASN 333A DNTWSNAWN -------------------------------------------------------------------------------- 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 11 common out of 13 LIGAND residues M_RMSD(L) = 3.6734 -------------------------------------------------------------------------------- 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 390 common out of 426 RECEPTOR residues M_RMSD(R) = 0.2688 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 3346 atoms CALPHA contains 439 atoms BACKBONE contains 1756 atoms LIGAND contains 92 atoms RECEPTOR contains 2942 atoms INTERFACE contains 240 atoms INTERFACE LIGAND contains 77 atoms INTERFACE RECEPTOR contains 163 atoms TARGET INTERFACE LIGAND residues are ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B RGQKRSFAF TARGET INTERFACE RECEPTOR residues are ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A DGRGNVTGKWSNTAGKEWTNSG -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 240 atoms in TARGET INTERFACE 240 atoms in PREDICTION INTERFACE (projected) 163 atoms in TARGET INTERFACE RECEPTOR 163 atoms in PREDICTION INTERFACE RECEPTOR (projected) 92 atoms in TARGET LIGAND 92 atoms in PREDICTION LIGAND (projected) 2942 atoms in TARGET RECEPTOR 2942 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 22 matching residues out of a possible 22 with RMSD of 0.1765 The matching residues are: TARGET ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A DGRGNVTGKWSNTAGKEWTNSG PREDICTION ASP 210A GLY 211A ARG 245A GLY 248A ASN 249A VAL 251A THR 252A GLY 253A LYS 283A TRP 287A SER 290A ASN 291A THR 293A ALA 294A GLY 295A LYS 322A GLU 326A TRP 329A THR 332A ASN 333A SER 336A GLY 337A DGRGNVTGKWSNTAGKEWTNSG Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2688 The matching residues are: TARGET GLY 72A THR 73A VAL 74A ASN 75A TRP 76A SER 77A VAL 78A GLU 79A ASP 80A ILE 81A VAL 82A LYS 83A GLY 84A ILE 85A ASN 86A SER 87A ASN 89A LEU 90A GLU 91A SER 92A GLN 93A LEU 94A GLN 95A ALA 96A THR 97A GLN 98A ALA 99A ALA 100A ARG 101A LYS 102A LEU 103A LEU 104A SER 105A PRO 110A PRO 111A ILE 112A ASP 113A ASN 114A ILE 115A ILE 116A ARG 117A ALA 118A GLY 119A LEU 120A ILE 121A PRO 122A LYS 123A PHE 124A VAL 125A SER 126A PHE 127A LEU 128A GLY 129A LYS 130A THR 131A ASP 132A CYS 133A SER 134A PRO 135A ILE 136A GLN 137A PHE 138A GLU 139A SER 140A ALA 141A TRP 142A ALA 143A LEU 144A THR 145A ASN 146A ILE 147A ALA 148A SER 149A GLY 150A THR 151A SER 152A GLU 153A GLN 154A THR 155A LYS 156A ALA 157A VAL 158A VAL 159A ASP 160A GLY 161A GLY 162A ALA 163A ILE 164A PRO 165A ALA 166A PHE 167A ILE 168A SER 169A LEU 170A LEU 171A ALA 172A SER 173A PRO 174A HIS 175A ALA 176A HIS 177A ILE 178A SER 179A GLU 180A GLN 181A ALA 182A VAL 183A TRP 184A ALA 185A LEU 186A GLY 187A ASN 188A ILE 189A ALA 190A GLY 191A ASP 192A GLY 193A SER 194A ALA 195A PHE 196A ARG 197A ASP 198A LEU 199A VAL 200A ILE 201A LYS 202A HIS 203A GLY 204A ALA 205A ILE 206A ASP 207A PRO 208A LEU 209A LEU 210A ALA 211A LEU 212A LEU 213A ALA 214A VAL 215A PRO 216A ASP 217A LEU 218A SER 219A THR 220A LEU 221A ALA 222A CYS 223A GLY 224A TYR 225A LEU 226A ARG 227A ASN 228A LEU 229A THR 230A TRP 231A THR 232A LEU 233A SER 234A ASN 235A LEU 236A CYS 237A ARG 238A ASN 239A PRO 242A ALA 243A PRO 244A PRO 245A LEU 246A ASP 247A ALA 248A VAL 249A GLU 250A GLN 251A ILE 252A LEU 253A PRO 254A THR 255A LEU 256A VAL 257A ARG 258A LEU 259A LEU 260A HIS 261A HIS 262A ASN 263A ASP 264A PRO 265A GLU 266A VAL 267A LEU 268A ALA 269A ASP 270A SER 271A CYS 272A TRP 273A ALA 274A ILE 275A SER 276A TYR 277A LEU 278A THR 279A ASP 280A GLY 281A PRO 282A ASN 283A GLU 284A ARG 285A ILE 286A GLU 287A MET 288A VAL 289A VAL 290A LYS 291A LYS 292A GLY 293A VAL 294A VAL 295A PRO 296A GLN 297A LEU 298A VAL 299A LYS 300A LEU 301A LEU 302A GLY 303A ALA 304A THR 305A GLU 306A LEU 307A PRO 308A ILE 309A VAL 310A THR 311A PRO 312A ALA 313A LEU 314A ARG 315A ALA 316A ILE 317A GLY 318A ASN 319A ILE 320A VAL 321A THR 322A GLY 323A THR 324A ASP 325A GLU 326A GLN 327A THR 328A GLN 329A LYS 330A VAL 331A ILE 332A ASP 333A ALA 334A GLY 335A ALA 336A LEU 337A ALA 338A VAL 339A PHE 340A PRO 341A SER 342A LEU 343A LEU 344A THR 345A ASN 346A PRO 347A LYS 348A THR 349A ASN 350A ILE 351A GLN 352A LYS 353A GLU 354A ALA 355A THR 356A TRP 357A THR 358A MET 359A SER 360A ASN 361A ILE 362A THR 363A ALA 364A GLY 365A ARG 366A GLN 367A ASP 368A GLN 369A ILE 370A GLN 371A GLN 372A VAL 373A VAL 374A ASN 375A HIS 376A GLY 377A LEU 378A VAL 379A PRO 380A PHE 381A LEU 382A VAL 383A GLY 384A VAL 385A LEU 386A SER 387A LYS 388A ALA 389A ASP 390A PHE 391A LYS 392A THR 393A GLN 394A LYS 395A GLU 396A ALA 397A ALA 398A TRP 399A ALA 400A ILE 401A THR 402A ASN 403A TYR 404A THR 405A SER 406A GLY 407A GLY 408A THR 409A VAL 410A GLU 411A GLN 412A ILE 413A VAL 414A TYR 415A LEU 416A VAL 417A HIS 418A CYS 419A GLY 420A ILE 421A ILE 422A GLU 423A PRO 424A LEU 425A MET 426A ASN 427A LEU 428A LEU 429A SER 430A ALA 431A LYS 432A ASP 433A THR 434A LYS 435A ILE 436A ILE 437A GLN 438A VAL 439A ILE 440A LEU 441A ASP 442A ALA 443A ILE 444A SER 445A ASN 446A ILE 447A PHE 448A GLN 449A ALA 450A ALA 451A GLU 452A LYS 453A LEU 454A GLU 456A THR 457A GLU 458A LYS 459A LEU 460A SER 461A ILE 462A MET 463A ILE 464A GLU 465A GLU 466A CYS 467A GLY 468A GLY 469A GTVNWSVEDIVKGINSNLESQLQATQAARKLLSPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLETEKLSIMIEECGG PREDICTION GLY 2A THR 3A VAL 4A ASN 5A TRP 6A SER 7A VAL 8A GLU 9A ASP 10A ILE 11A VAL 12A LYS 13A GLY 14A ILE 15A ASN 16A SER 17A ASN 19A LEU 20A GLU 21A SER 22A GLN 23A LEU 24A GLN 25A ALA 26A THR 27A GLN 28A ALA 29A ALA 30A ARG 31A LYS 32A LEU 33A LEU 34A SER 35A PRO 40A PRO 41A ILE 42A ASP 43A ASN 44A ILE 45A ILE 46A ARG 47A ALA 48A GLY 49A LEU 50A ILE 51A PRO 52A LYS 53A PHE 54A VAL 55A SER 56A PHE 57A LEU 58A GLY 59A LYS 60A THR 61A ASP 62A CYS 63A SER 64A PRO 65A ILE 66A GLN 67A PHE 68A GLU 69A SER 70A ALA 71A TRP 72A ALA 73A LEU 74A THR 75A ASN 76A ILE 77A ALA 78A SER 79A GLY 80A THR 81A SER 82A GLU 83A GLN 84A THR 85A LYS 86A ALA 87A VAL 88A VAL 89A ASP 90A GLY 91A GLY 92A ALA 93A ILE 94A PRO 95A ALA 96A PHE 97A ILE 98A SER 99A LEU 100A LEU 101A ALA 102A SER 103A PRO 104A HIS 105A ALA 106A HIS 107A ILE 108A SER 109A GLU 110A GLN 111A ALA 112A VAL 113A TRP 114A ALA 115A LEU 116A GLY 117A ASN 118A ILE 119A ALA 120A GLY 121A ASP 122A GLY 123A SER 124A ALA 125A PHE 126A ARG 127A ASP 128A LEU 129A VAL 130A ILE 131A LYS 132A HIS 133A GLY 134A ALA 135A ILE 136A ASP 137A PRO 138A LEU 139A LEU 140A ALA 141A LEU 142A LEU 143A ALA 144A VAL 145A PRO 146A ASP 147A LEU 148A SER 149A THR 150A LEU 151A ALA 152A CYS 153A GLY 154A TYR 155A LEU 156A ARG 157A ASN 158A LEU 159A THR 160A TRP 161A THR 162A LEU 163A SER 164A ASN 165A LEU 166A CYS 167A ARG 168A ASN 169A PRO 172A ALA 173A PRO 174A PRO 175A LEU 176A ASP 177A ALA 178A VAL 179A GLU 180A GLN 181A ILE 182A LEU 183A PRO 184A THR 185A LEU 186A VAL 187A ARG 188A LEU 189A LEU 190A HIS 191A HIS 192A ASN 193A ASP 194A PRO 195A GLU 196A VAL 197A LEU 198A ALA 199A ASP 200A SER 201A CYS 202A TRP 203A ALA 204A ILE 205A SER 206A TYR 207A LEU 208A THR 209A ASP 210A GLY 211A PRO 212A ASN 213A GLU 214A ARG 215A ILE 216A GLU 217A MET 218A VAL 219A VAL 220A LYS 221A LYS 222A GLY 223A VAL 224A VAL 225A PRO 226A GLN 227A LEU 228A VAL 229A LYS 230A LEU 231A LEU 232A GLY 233A ALA 234A THR 235A GLU 236A LEU 237A PRO 238A ILE 239A VAL 240A THR 241A PRO 242A ALA 243A LEU 244A ARG 245A ALA 246A ILE 247A GLY 248A ASN 249A ILE 250A VAL 251A THR 252A GLY 253A THR 254A ASP 255A GLU 256A GLN 257A THR 258A GLN 259A LYS 260A VAL 261A ILE 262A ASP 263A ALA 264A GLY 265A ALA 266A LEU 267A ALA 268A VAL 269A PHE 270A PRO 271A SER 272A LEU 273A LEU 274A THR 275A ASN 276A PRO 277A LYS 278A THR 279A ASN 280A ILE 281A GLN 282A LYS 283A GLU 284A ALA 285A THR 286A TRP 287A THR 288A MET 289A SER 290A ASN 291A ILE 292A THR 293A ALA 294A GLY 295A ARG 296A GLN 297A ASP 298A GLN 299A ILE 300A GLN 301A GLN 302A VAL 303A VAL 304A ASN 305A HIS 306A GLY 307A LEU 308A VAL 309A PRO 310A PHE 311A LEU 312A VAL 313A GLY 314A VAL 315A LEU 316A SER 317A LYS 318A ALA 319A ASP 320A PHE 321A LYS 322A THR 323A GLN 324A LYS 325A GLU 326A ALA 327A ALA 328A TRP 329A ALA 330A ILE 331A THR 332A ASN 333A TYR 334A THR 335A SER 336A GLY 337A GLY 338A THR 339A VAL 340A GLU 341A GLN 342A ILE 343A VAL 344A TYR 345A LEU 346A VAL 347A HIS 348A CYS 349A GLY 350A ILE 351A ILE 352A GLU 353A PRO 354A LEU 355A MET 356A ASN 357A LEU 358A LEU 359A SER 360A ALA 361A LYS 362A ASP 363A THR 364A LYS 365A ILE 366A ILE 367A GLN 368A VAL 369A ILE 370A LEU 371A ASP 372A ALA 373A ILE 374A SER 375A ASN 376A ILE 377A PHE 378A GLN 379A ALA 380A ALA 381A GLU 382A LYS 383A LEU 384A GLU 386A THR 387A GLU 388A LYS 389A LEU 390A SER 391A ILE 392A MET 393A ILE 394A GLU 395A GLU 396A CYS 397A GLY 398A GLY 399A GTVNWSVEDIVKGINSNLESQLQATQAARKLLSPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLETEKLSIMIEECGG -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 11 target and 11 prediction residues TARGET LIGAND AVG COORDINATES: -3.6951 10.5301 -13.4890 PREDICTION LIGAND AVG COORDINATES: -5.6147 -1.2747 -10.5538 DISTANCE = 12.3148 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: 3 residues out of a possible 9 overlap with TARGET SER 2B ARG 3B GLN 5B LYS 6B ARG 7B SER 8B LYS 11B ALA 12B SRQKRSKA -------------------------------------------------------------------------------- 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 11 common out of 13 LIGAND residues L_RMSD = 13.1394 -------------------------------------------------------------------------------- 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) = 126.3627 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 240 atoms in TARGET INTERFACE 240 atoms in PREDICTION INTERFACE (projected) 163 atoms in TARGET INTERFACE RECEPTOR 163 atoms in PREDICTION INTERFACE RECEPTOR (projected) 92 atoms in TARGET LIGAND 92 atoms in PREDICTION LIGAND (projected) 2942 atoms in TARGET RECEPTOR 2942 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 12 residues out of a possible 31 overlap with TARGET SER 2B ARG 3B GLN 5B LYS 6B ARG 7B SER 8B LYS 11B ALA 12B LEU 208A ASP 210A LEU 244A ILE 247A ILE 250A VAL 251A GLN 282A ALA 285A MET 289A ILE 292A THR 293A PHE 321A LYS 325A ALA 327A ILE 331A TYR 334A THR 335A SRQKRSKALDLIIVQAMITFKAIYT -------------------------------------------------------------------------------- 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 12 matching residues out of a possible 31 with RMSD of 5.9008 The matching residues are: TARGET ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A RGQKRSFAFDGRGNVTGKWSNTAGKEWTNSG PREDICTION ARG 3B GLY 4B GLN 5B LYS 6B ARG 7B SER 8B PHE 9B ALA 12B PHE 13B ASP 210A GLY 211A ARG 245A GLY 248A ASN 249A VAL 251A THR 252A GLY 253A LYS 283A TRP 287A SER 290A ASN 291A THR 293A ALA 294A GLY 295A LYS 322A GLU 326A TRP 329A THR 332A ASN 333A SER 336A GLY 337A RGQKRSFAFDGRGNVTGKWSNTAGKEWTNSG -------------------------------------------------------------------------------- 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 31 common out of 32 INTERFACE residues I_RMSD = 5.9008 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3346 atoms CALPHA contains 439 atoms BACKBONE contains 1756 atoms LIGAND contains 92 atoms RECEPTOR contains 2942 atoms INTERFACE contains 240 atoms INTERFACE LIGAND contains 77 atoms INTERFACE RECEPTOR contains 163 atoms TARGET INTERFACE RECEPTOR residues are ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A DGRGNVTGKWSNTAGKEWTNSG TARGET INTERFACE LIGAND residues are ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B RGQKRSFAF -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 240 atoms in TARGET INTERFACE 240 atoms in PREDICTION INTERFACE (projected) 163 atoms in TARGET INTERFACE RECEPTOR 163 atoms in PREDICTION INTERFACE RECEPTOR (projected) 92 atoms in TARGET LIGAND 92 atoms in PREDICTION LIGAND (projected) 2942 atoms in TARGET RECEPTOR 2942 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 31 matching residues out of a possible 31 with RMSD of 7.6385 The matching residues are: TARGET ARG 839B GLY 840B GLN 841B LYS 842B ARG 843B SER 844B PHE 845B ALA 848B PHE 849B ASP 280A GLY 281A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A LYS 353A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 392A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A RGQKRSFAFDGRGNVTGKWSNTAGKEWTNSG PREDICTION ARG 3B GLY 4B GLN 5B LYS 6B ARG 7B SER 8B PHE 9B ALA 12B PHE 13B ASP 210A GLY 211A ARG 245A GLY 248A ASN 249A VAL 251A THR 252A GLY 253A LYS 283A TRP 287A SER 290A ASN 291A THR 293A ALA 294A GLY 295A LYS 322A GLU 326A TRP 329A THR 332A ASN 333A SER 336A GLY 337A RGQKRSFAFDGRGNVTGKWSNTAGKEWTNSG -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 31 common out of 32 SIDE-CHAIN residues S_RMSD = 7.6385 -------------------------------------------------------------------------------- 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 = 13.1394 irmsdbb = 5.9008 classification = incorrect