-------------------------------------------------------------------------------- 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 3297 atoms CALPHA contains 432 atoms BACKBONE contains 1728 atoms LIGAND contains 53 atoms RECEPTOR contains 3244 atoms INTERFACE contains 165 atoms INTERFACE LIGAND contains 47 atoms INTERFACE RECEPTOR contains 118 atoms TARGET INTERFACE RECEPTOR residues are ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG TARGET INTERFACE LIGAND residues are ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B RKRGY -------------------------------------------------------------------------------- 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 T B: ----RKRGYS---- P B: GSIGRKRGYSVAFG 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: GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS 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: RKRGY. T B: RKRGYS C B: RKRGYS S B: RKRGYS I A: ................................................................................................................................................................................................................D..................................R..GN.VTG.................................W..SN..AG.................................W...N..SG.......................................................................................... T A: GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS C A: GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKAS--------- S A: GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSR..QPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRN..PAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKI........ESVYKASLNLIEKYF. -------------------------------------------------------------------------------- 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: 100.00 % 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 3346 atoms CALPHA contains 440 atoms BACKBONE contains 1760 atoms LIGAND contains 102 atoms RECEPTOR contains 3244 atoms INTERFACE contains 288 atoms INTERFACE LIGAND contains 69 atoms INTERFACE RECEPTOR contains 219 atoms PREDICTION INTERFACE RECEPTOR residues are TRP 231A SER 234A ARG 238A ALA 269A ASP 270A TRP 273A SER 276A TYR 277A ASP 280A GLY 281A THR 311A PRO 312A ARG 315A ASN 319A THR 322A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A TRP 399A THR 402A ASN 403A SER 406A GLY 407A ASP 442A WSRADWSYDGTPRNTWSNTAGWTNSGD PREDICTION INTERFACE LIGAND residues are GLY 1B SER 2B ILE 3B GLY 4B ARG 5B LYS 6B GLY 8B VAL 11B ALA 12B PHE 13B GSIGRKGVAF -------------------------------------------------------------------------------- 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 ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A RKRGYDRGNVTGWSNAGWNSG PROJECTED INTERFACE residues for PREDICTION ARG 5B LYS 6B ARG 7B GLY 8B TYR 9B ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A RKRGYDRGNVTGWSNAGWNSG -------------------------------------------------------------------------------- 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 ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG PROJECTED RECEPTOR INTERFACE residues for PREDICTION ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B SER 8B RKRGYS PROJECTED LIGAND residues for PREDICTION ARG 5B LYS 6B ARG 7B GLY 8B TYR 9B SER 10B RKRGYS -------------------------------------------------------------------------------- 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 SER 497A GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS PROJECTED RECEPTOR residues for PREDICTION 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 SER 497A GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS -------------------------------------------------------------------------------- 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: 30 Number of Clashes: 18 TARGET NATIVE CONTACTS: 21 PREDICTION NO CONTACTS: 30 of which native: 4 and non-native: 26 f(nat) = 0.1905 f(nonnat) = 0.8667 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 5 PREDICTION INTERFACE RESIDUES: 10 of which native: 3 and non-native: 7 p(IR) = 0.6000 p(OP) = 0.7000 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 16 PREDICTION INTERFACE RESIDUES: 27 of which native: 13 and non-native: 14 p(IR) = 0.8125 p(OP) = 0.5185 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 1909.80 RECEPTOR ASA: 18359.90 COMPLEX ASA: 18653.80 IA = 1615.90 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B SER 8B 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 ALA 364A GLY 365A GLN 369A GLU 396A TRP 399A THR 402A ASN 403A SER 406A ASP 442A RKRGYSKDRNVTGTDTKEWSNAGQEWTNSD PREDICTION GLY 1B SER 2B ILE 3B GLY 4B ARG 5B LYS 6B ARG 7B GLY 8B TYR 9B SER 10B VAL 11B ALA 12B PHE 13B GLY 14B TRP 231A SER 234A ASN 235A ARG 238A LYS 240A GLU 266A ALA 269A ASP 270A TRP 273A SER 276A TYR 277A THR 279A ASP 280A GLY 281A ASN 283A ILE 286A THR 311A ARG 315A ASN 319A THR 322A ASN 350A LYS 353A GLU 354A TRP 357A SER 360A ASN 361A THR 363A ALA 364A GLY 365A LYS 395A GLU 396A TRP 399A THR 402A ASN 403A SER 406A GLY 407A LYS 435A ASP 442A GSIGRKRGYSVAFGWSNRKEADWSYTDGNITRNTNKEWSNTAGKEWTNSGKD TARGET residue composition PRO 0 GLY 3 ALA 1 VAL 1 LEU 0 ILE 0 MET 0 PHE 0 TYR 1 TRP 2 HIS 0 CYS 0 SER 3 THR 4 ASN 3 GLN 1 ASP 3 GLU 2 LYS 3 ARG 3 UNK 0 non-polar 7 (23.3%) polar 12 (40.0%) charged 11 (36.7%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 0 GLY 7 ALA 3 VAL 1 LEU 0 ILE 2 MET 0 PHE 1 TYR 2 TRP 4 HIS 0 CYS 0 SER 6 THR 5 ASN 6 GLN 0 ASP 3 GLU 3 LYS 5 ARG 4 UNK 0 non-polar 18 (34.6%) polar 19 (36.5%) charged 15 (28.8%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 6 PREDICTION LIGAND INTERFACE RESIDUES: 14 of which native: 6 and non-native: 8 f(IR)_L = 1.0000 f(OP)_L = 0.5714 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 24 PREDICTION RECEPTOR INTERFACE RESIDUES: 38 of which native: 18 and non-native: 20 f(IR)_R = 0.7500 f(OP)_R = 0.5263 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3297 atoms CALPHA contains 432 atoms BACKBONE contains 1728 atoms LIGAND contains 53 atoms RECEPTOR contains 3165 atoms INTERFACE contains 165 atoms INTERFACE LIGAND contains 47 atoms INTERFACE RECEPTOR contains 118 atoms TARGET INTERFACE RECEPTOR residues are ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG TARGET INTERFACE LIGAND residues are ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B RKRGY -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 165 atoms in TARGET INTERFACE 165 atoms in PREDICTION INTERFACE (projected) 118 atoms in TARGET INTERFACE RECEPTOR 118 atoms in PREDICTION INTERFACE RECEPTOR (projected) 53 atoms in TARGET LIGAND 53 atoms in PREDICTION LIGAND (projected) 3061 atoms in TARGET RECEPTOR 3061 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: 13 residues out of a possible 16 overlap with TARGET ASP 280A ARG 315A ASN 319A THR 322A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRNTWSNAGWNSG -------------------------------------------------------------------------------- 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 6 common out of 6 LIGAND residues M_RMSD(L) = 1.9688 -------------------------------------------------------------------------------- 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 405 common out of 426 RECEPTOR residues M_RMSD(R) = 0.2619 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 3297 atoms CALPHA contains 432 atoms BACKBONE contains 1728 atoms LIGAND contains 53 atoms RECEPTOR contains 3061 atoms INTERFACE contains 165 atoms INTERFACE LIGAND contains 47 atoms INTERFACE RECEPTOR contains 118 atoms TARGET INTERFACE LIGAND residues are ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B RKRGY TARGET INTERFACE RECEPTOR residues are ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 165 atoms in TARGET INTERFACE 165 atoms in PREDICTION INTERFACE (projected) 118 atoms in TARGET INTERFACE RECEPTOR 118 atoms in PREDICTION INTERFACE RECEPTOR (projected) 53 atoms in TARGET LIGAND 53 atoms in PREDICTION LIGAND (projected) 3061 atoms in TARGET RECEPTOR 3061 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 16 matching residues out of a possible 16 with RMSD of 0.1586 The matching residues are: TARGET ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG PREDICTION ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.2619 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 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 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 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 482A SER 483A VAL 484A TYR 485A LYS 486A ALA 487A SER 488A GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSRQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIESVYKAS PREDICTION 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 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 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 482A SER 483A VAL 484A TYR 485A LYS 486A ALA 487A SER 488A GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSRQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIESVYKAS -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 6 target and 6 prediction residues TARGET LIGAND AVG COORDINATES: -4.3444 9.7544 -10.9627 PREDICTION LIGAND AVG COORDINATES: -2.9840 4.2433 -9.0108 DISTANCE = 6.0027 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 5 overlap with TARGET GLU 423A LEU 425A MET 426A ASN 427A ELMN -------------------------------------------------------------------------------- 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 6 common out of 6 LIGAND residues L_RMSD = 6.4242 -------------------------------------------------------------------------------- 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) = 55.3153 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 165 atoms in TARGET INTERFACE 165 atoms in PREDICTION INTERFACE (projected) 118 atoms in TARGET INTERFACE RECEPTOR 118 atoms in PREDICTION INTERFACE RECEPTOR (projected) 53 atoms in TARGET LIGAND 53 atoms in PREDICTION LIGAND (projected) 3061 atoms in TARGET RECEPTOR 3061 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 16 residues out of a possible 21 overlap with TARGET GLU 423A LEU 425A MET 426A ASN 427A PRO 242A TRP 273A ALA 274A SER 276A TYR 277A THR 305A PRO 308A ILE 309A PRO 312A ASN 346A LYS 348A THR 349A ELMNPWASYTPIPNKT -------------------------------------------------------------------------------- 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 16 matching residues out of a possible 21 with RMSD of 2.4208 The matching residues are: TARGET ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A RKRGYDRGNVTGWSNAGWNSG PREDICTION ARG 5B LYS 6B ARG 7B GLY 8B TYR 9B ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A RKRGYDRGNVTGWSNAGWNSG -------------------------------------------------------------------------------- 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 21 common out of 21 INTERFACE residues I_RMSD = 2.4208 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3297 atoms CALPHA contains 432 atoms BACKBONE contains 1728 atoms LIGAND contains 53 atoms RECEPTOR contains 3061 atoms INTERFACE contains 165 atoms INTERFACE LIGAND contains 47 atoms INTERFACE RECEPTOR contains 118 atoms TARGET INTERFACE RECEPTOR residues are ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A DRGNVTGWSNAGWNSG TARGET INTERFACE LIGAND residues are ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B RKRGY -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 165 atoms in TARGET INTERFACE 165 atoms in PREDICTION INTERFACE (projected) 118 atoms in TARGET INTERFACE RECEPTOR 118 atoms in PREDICTION INTERFACE RECEPTOR (projected) 53 atoms in TARGET LIGAND 53 atoms in PREDICTION LIGAND (projected) 3061 atoms in TARGET RECEPTOR 3061 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 21 matching residues out of a possible 21 with RMSD of 4.3574 The matching residues are: TARGET ARG 3B LYS 4B ARG 5B GLY 6B TYR 7B ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A RKRGYDRGNVTGWSNAGWNSG PREDICTION ARG 5B LYS 6B ARG 7B GLY 8B TYR 9B ASP 280A ARG 315A GLY 318A ASN 319A VAL 321A THR 322A GLY 323A TRP 357A SER 360A ASN 361A ALA 364A GLY 365A TRP 399A ASN 403A SER 406A GLY 407A RKRGYDRGNVTGWSNAGWNSG -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 21 common out of 21 SIDE-CHAIN residues S_RMSD = 4.3574 -------------------------------------------------------------------------------- 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 = 0.1905 lrmsd = 6.4242 irmsdbb = 2.4208 classification = incorrect