-------------------------------------------------------------------------------- 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 2308 atoms CALPHA contains 292 atoms BACKBONE contains 1204 atoms LIGAND contains 105 atoms RECEPTOR contains 2203 atoms INTERFACE contains 582 atoms INTERFACE LIGAND contains 105 atoms INTERFACE RECEPTOR contains 477 atoms TARGET INTERFACE RECEPTOR residues are HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A GLU 630A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A HNPNNTGLKQGQCGFMDYRRDFFALAQKVSWNATAGTSRKPMSFEIGQITDPQAATSGARVSP TARGET INTERFACE LIGAND residues are DRG 1B B -------------------------------------------------------------------------------- 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 Renamed to : A Matching the following chains: LIGAND: Target: B Prediction: RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 T B: B P : B 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 T A: ANPNYFTYFRYGNNLGLTPIENYADQFRIEAGGKLNSVKPVPTATDAKDGLSSLKWEVELKHNPNNTKATINESTGQITITGLKQGQCGMVMVTATAGEGKTAVSVKQPVFFHFSMISDSNVQLEYTPFVFQVNPARGGESIAPSLGAGIDKSTFRLDYRRDFFYYNIAGPDSHISGALAQKVDNFLSEMWNSYDATAGTSRKPMSYFENTTNLSKALGYIDQTDFKVHINPNLWRNKDGYANGAMIGQITYDVTGKDPQAATSGARVSPIFIWFDTKFLEHHHHH P A: -NPNYFTYFRYGNNLGLTPIENYADQFRIEAGGKLNSVKPVPTATDAKDGLSSLKWEVELKHNPNNTKATINESTGQITITGLKQGQCGMVMVTATAGEGKTAVSVKQPVFFHFSMISDSNVQLEYTPFVFQVNPARGGESIAPSLGAGIDKSTFRLDYRRDFFYYNIAGPDSHISGALAQKVDNFLSEMWNSYDATAGTSRKPMSYFENTTNLSKALGYIDQTDFKVHINPNLWRNKDGYANGAMIGQITYDVTGKDPQAATSGARVSPIFIWFDTKF------- Alternative match returns: "ABA " -------------------------------------------------------------------------------- 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: B T B: B C B: B S B: B I A: .............................................................HNPNNT..............GLKQGQCG........................F.M.........................................DYRRDFF.............ALAQKV....S..WN...ATAGTSRKPMS.FE.....................................IGQIT......DPQAATSGARVSP................ T A: ANPNYFTYFRYGNNLGLTPIENYADQFRIEAGGKLNSVKPVPTATDAKDGLSSLKWEVELKHNPNNTKATINESTGQITITGLKQGQCGMVMVTATAGEGKTAVSVKQPVFFHFSMISDSNVQLEYTPFVFQVNPARGGESIAPSLGAGIDKSTFRLDYRRDFFYYNIAGPDSHISGALAQKVDNFLSEMWNSYDATAGTSRKPMSYFENTTNLSKALGYIDQTDFKVHINPNLWRNKDGYANGAMIGQITYDVTGKDPQAATSGARVSPIFIWFDTKFLEHHHHH C A: -NPNYFTYFRYGNNLGLTPI-NYA-QFRI-AGGKLNSVKPVPTAT-AK-GLSSLKWeve---NPNNTKATIN-STGQITITGLKQGQCGMVMVTATAG-GKTAVSVKQPVFF-FSMIS-SNVQL-YTPFVFQVNPARGG-SIAPSLGAGI-KSTFRL-YRR-FFYYNIAGPd--ISGALAQKV-NFLS-MWNSY-ATAGTSRKPMSYF-NTTNLSKALGYI-QT-FKV-INPNLWRNK-GYANGAMIGQITY-VTGK-PQAATSGARVSPIFIWF-TK-------- S A: ..PNYFTYFRYGNNLGLTPIENYADQFRIEAGGKLNSVKPVPTATDA.......KWEVELKHNPNNTKATINESTGQITITGLKQGQCGMVMVTATA......VSVKQPVFFHFSMISDSNVQLEYTPFVFQVNPARGGESIAPSLGAGIDKSTFRLDYRRDFFYYNIAG...HISGALAQKVDNFLSEMWNSYDATAGTSRKPMSYFENTTNLSKALGYIDQTDFKVHINPNLWRN.DGYANGAMIGQITYDVTGKDPQAATSGARVSPIFIWFDTKF....... -------------------------------------------------------------------------------- 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 with TARGET CHAIN B: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 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 2274 atoms CALPHA contains 284 atoms BACKBONE contains 1172 atoms LIGAND contains 105 atoms RECEPTOR contains 2169 atoms INTERFACE contains 422 atoms INTERFACE LIGAND contains 105 atoms INTERFACE RECEPTOR contains 317 atoms PREDICTION INTERFACE RECEPTOR residues are ARG 431A THR 439A PRO 440A ILE 441A GLU 442A ASN 443A TYR 444A ALA 445A PRO 549A VAL 551A PHE 552A GLN 553A VAL 554A ASN 555A PRO 556A ALA 557A ARG 558A GLY 559A GLY 560A GLU 561A SER 562A ILE 563A ILE 651A ASN 652A PRO 653A ASN 654A LEU 655A TRP 656A ARG 657A ASN 658A LYS 659A GLY 661A TYR 662A TRP 695A ASP 697A THR 698A LYS 699A PHE 700A RTPIENYAPVFQVNPARGGESIINPNLWRNKGYWDTKF PREDICTION INTERFACE LIGAND residues are DRG 1 B -------------------------------------------------------------------------------- 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 DRG 1B HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A GLU 630A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A BHNPNNTGLKQGQCGFMDYRRDFFALAQKVSWNATAGTSRKPMSFEIGQITDPQAATSGARVSP PROJECTED INTERFACE residues for PREDICTION DRG 1 HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A GLU 630A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A BHNPNNTGLKQGQCGFMDYRRDFFALAQKVSWNATAGTSRKPMSFEIGQITDPQAATSGARVSP -------------------------------------------------------------------------------- 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 HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A GLU 630A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A HNPNNTGLKQGQCGFMDYRRDFFALAQKVSWNATAGTSRKPMSFEIGQITDPQAATSGARVSP PROJECTED RECEPTOR INTERFACE residues for PREDICTION HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A GLU 630A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A HNPNNTGLKQGQCGFMDYRRDFFALAQKVSWNATAGTSRKPMSFEIGQITDPQAATSGARVSP -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET DRG 1B B PROJECTED LIGAND residues for PREDICTION DRG 1 B -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ASN 423A PRO 424A ASN 425A TYR 426A PHE 427A THR 428A TYR 429A PHE 430A ARG 431A TYR 432A GLY 433A ASN 434A ASN 435A LEU 436A GLY 437A LEU 438A THR 439A PRO 440A ILE 441A GLU 442A ASN 443A TYR 444A ALA 445A ASP 446A GLN 447A PHE 448A ARG 449A ILE 450A GLU 451A ALA 452A GLY 453A GLY 454A LYS 455A LEU 456A ASN 457A SER 458A VAL 459A LYS 460A PRO 461A VAL 462A PRO 463A THR 464A ALA 465A THR 466A ASP 467A ALA 468A LYS 469A ASP 470A GLY 471A LEU 472A SER 473A SER 474A LEU 475A LYS 476A TRP 477A GLU 478A VAL 479A GLU 480A LEU 481A LYS 482A HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A LYS 489A ALA 490A THR 491A ILE 492A ASN 493A GLU 494A SER 495A THR 496A GLY 497A GLN 498A ILE 499A THR 500A ILE 501A THR 502A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A MET 511A VAL 512A MET 513A VAL 514A THR 515A ALA 516A THR 517A ALA 518A GLY 519A GLU 520A GLY 521A LYS 522A THR 523A ALA 524A VAL 525A SER 526A VAL 527A LYS 528A GLN 529A PRO 530A VAL 531A PHE 532A PHE 533A HIS 534A PHE 535A SER 536A MET 537A ILE 538A SER 539A ASP 540A SER 541A ASN 542A VAL 543A GLN 544A LEU 545A GLU 546A TYR 547A THR 548A PRO 549A PHE 550A VAL 551A PHE 552A GLN 553A VAL 554A ASN 555A PRO 556A ALA 557A ARG 558A GLY 559A GLY 560A GLU 561A SER 562A ILE 563A ALA 564A PRO 565A SER 566A LEU 567A GLY 568A ALA 569A GLY 570A ILE 571A ASP 572A LYS 573A SER 574A THR 575A PHE 576A ARG 577A LEU 578A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A TYR 586A TYR 587A ASN 588A ILE 589A ALA 590A GLY 591A PRO 592A ASP 593A SER 594A HIS 595A ILE 596A SER 597A GLY 598A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A ASP 605A ASN 606A PHE 607A LEU 608A SER 609A GLU 610A MET 611A TRP 612A ASN 613A SER 614A TYR 615A ASP 616A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A TYR 628A PHE 629A GLU 630A ASN 631A THR 632A THR 633A ASN 634A LEU 635A SER 636A LYS 637A ALA 638A LEU 639A GLY 640A TYR 641A ILE 642A ASP 643A GLN 644A THR 645A ASP 646A PHE 647A LYS 648A VAL 649A HIS 650A ILE 651A ASN 652A PRO 653A ASN 654A LEU 655A TRP 656A ARG 657A ASN 658A LYS 659A ASP 660A GLY 661A TYR 662A ALA 663A ASN 664A GLY 665A ALA 666A MET 667A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A TYR 673A ASP 674A VAL 675A THR 676A GLY 677A LYS 678A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A ILE 692A PHE 693A ILE 694A TRP 695A PHE 696A ASP 697A THR 698A LYS 699A PHE 700A NPNYFTYFRYGNNLGLTPIENYADQFRIEAGGKLNSVKPVPTATDAKDGLSSLKWEVELKHNPNNTKATINESTGQITITGLKQGQCGMVMVTATAGEGKTAVSVKQPVFFHFSMISDSNVQLEYTPFVFQVNPARGGESIAPSLGAGIDKSTFRLDYRRDFFYYNIAGPDSHISGALAQKVDNFLSEMWNSYDATAGTSRKPMSYFENTTNLSKALGYIDQTDFKVHINPNLWRNKDGYANGAMIGQITYDVTGKDPQAATSGARVSPIFIWFDTKF PROJECTED RECEPTOR residues for PREDICTION ASN 423A PRO 424A ASN 425A TYR 426A PHE 427A THR 428A TYR 429A PHE 430A ARG 431A TYR 432A GLY 433A ASN 434A ASN 435A LEU 436A GLY 437A LEU 438A THR 439A PRO 440A ILE 441A GLU 442A ASN 443A TYR 444A ALA 445A ASP 446A GLN 447A PHE 448A ARG 449A ILE 450A GLU 451A ALA 452A GLY 453A GLY 454A LYS 455A LEU 456A ASN 457A SER 458A VAL 459A LYS 460A PRO 461A VAL 462A PRO 463A THR 464A ALA 465A THR 466A ASP 467A ALA 468A LYS 469A ASP 470A GLY 471A LEU 472A SER 473A SER 474A LEU 475A LYS 476A TRP 477A GLU 478A VAL 479A GLU 480A LEU 481A LYS 482A HIS 483A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A LYS 489A ALA 490A THR 491A ILE 492A ASN 493A GLU 494A SER 495A THR 496A GLY 497A GLN 498A ILE 499A THR 500A ILE 501A THR 502A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A MET 511A VAL 512A MET 513A VAL 514A THR 515A ALA 516A THR 517A ALA 518A GLY 519A GLU 520A GLY 521A LYS 522A THR 523A ALA 524A VAL 525A SER 526A VAL 527A LYS 528A GLN 529A PRO 530A VAL 531A PHE 532A PHE 533A HIS 534A PHE 535A SER 536A MET 537A ILE 538A SER 539A ASP 540A SER 541A ASN 542A VAL 543A GLN 544A LEU 545A GLU 546A TYR 547A THR 548A PRO 549A PHE 550A VAL 551A PHE 552A GLN 553A VAL 554A ASN 555A PRO 556A ALA 557A ARG 558A GLY 559A GLY 560A GLU 561A SER 562A ILE 563A ALA 564A PRO 565A SER 566A LEU 567A GLY 568A ALA 569A GLY 570A ILE 571A ASP 572A LYS 573A SER 574A THR 575A PHE 576A ARG 577A LEU 578A ASP 579A TYR 580A ARG 581A ARG 582A ASP 583A PHE 584A PHE 585A TYR 586A TYR 587A ASN 588A ILE 589A ALA 590A GLY 591A PRO 592A ASP 593A SER 594A HIS 595A ILE 596A SER 597A GLY 598A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A ASP 605A ASN 606A PHE 607A LEU 608A SER 609A GLU 610A MET 611A TRP 612A ASN 613A SER 614A TYR 615A ASP 616A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A TYR 628A PHE 629A GLU 630A ASN 631A THR 632A THR 633A ASN 634A LEU 635A SER 636A LYS 637A ALA 638A LEU 639A GLY 640A TYR 641A ILE 642A ASP 643A GLN 644A THR 645A ASP 646A PHE 647A LYS 648A VAL 649A HIS 650A ILE 651A ASN 652A PRO 653A ASN 654A LEU 655A TRP 656A ARG 657A ASN 658A LYS 659A ASP 660A GLY 661A TYR 662A ALA 663A ASN 664A GLY 665A ALA 666A MET 667A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A TYR 673A ASP 674A VAL 675A THR 676A GLY 677A LYS 678A ASP 679A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A ILE 692A PHE 693A ILE 694A TRP 695A PHE 696A ASP 697A THR 698A LYS 699A PHE 700A NPNYFTYFRYGNNLGLTPIENYADQFRIEAGGKLNSVKPVPTATDAKDGLSSLKWEVELKHNPNNTKATINESTGQITITGLKQGQCGMVMVTATAGEGKTAVSVKQPVFFHFSMISDSNVQLEYTPFVFQVNPARGGESIAPSLGAGIDKSTFRLDYRRDFFYYNIAGPDSHISGALAQKVDNFLSEMWNSYDATAGTSRKPMSYFENTTNLSKALGYIDQTDFKVHINPNLWRNKDGYANGAMIGQITYDVTGKDPQAATSGARVSPIFIWFDTKF -------------------------------------------------------------------------------- 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: 3 TARGET NATIVE CONTACTS: 17 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: 1 PREDICTION INTERFACE RESIDUES: 1 of which native: 1 and non-native: 0 p(IR) = 1.0000 p(OP) = 0.0000 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 63 PREDICTION INTERFACE RESIDUES: 38 of which native: 0 and non-native: 38 p(IR) = 0.0000 p(OP) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 1745.50 RECEPTOR ASA: 12671.20 COMPLEX ASA: 13643.50 IA = 773.20 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 DRG 1B ASN 484A ASN 487A LYS 505A GLN 508A ARG 581A ARG 582A ASP 583A PHE 585A GLN 602A GLY 620A THR 621A SER 622A ARG 623A LYS 624A GLU 630A GLN 670A GLN 681A SER 685A ARG 688A BNNKQRRDFQGTSRKEQQSR PREDICTION DRG 1 GLU 442A ASN 443A GLN 553A VAL 554A ASN 555A ALA 557A ARG 558A ASN 654A ARG 657A TYR 662A THR 698A LYS 699A PHE 700A BENQVNARNRYTKF TARGET residue composition PRO 0 GLY 1 ALA 0 VAL 0 LEU 0 ILE 0 MET 0 PHE 1 TYR 0 TRP 0 HIS 0 CYS 0 SER 2 THR 1 ASN 2 GLN 4 ASP 1 GLU 1 LYS 2 ARG 4 UNK 1 non-polar 2 (10.0%) polar 9 (45.0%) charged 8 (40.0%) unknown 1 ( 5.0%) PREDICTION residue composition PRO 0 GLY 0 ALA 1 VAL 1 LEU 0 ILE 0 MET 0 PHE 1 TYR 1 TRP 0 HIS 0 CYS 0 SER 0 THR 1 ASN 3 GLN 1 ASP 0 GLU 1 LYS 1 ARG 2 UNK 1 non-polar 3 (21.4%) polar 6 (42.9%) charged 4 (28.6%) unknown 1 ( 7.1%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 6 PREDICTION LIGAND INTERFACE RESIDUES: 6 of which native: 6 and non-native: 0 f(IR)_L = 1.0000 f(OP)_L = 0.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 19 PREDICTION RECEPTOR INTERFACE RESIDUES: 13 of which native: 0 and non-native: 13 f(IR)_R = 0.0000 f(OP)_R = 1.0000 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2308 atoms CALPHA contains 292 atoms BACKBONE contains 1204 atoms LIGAND contains 105 atoms RECEPTOR contains 1836 atoms INTERFACE contains 539 atoms INTERFACE LIGAND contains 105 atoms INTERFACE RECEPTOR contains 434 atoms TARGET INTERFACE RECEPTOR residues are ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A NPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP TARGET INTERFACE LIGAND residues are DRG 1B B -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 539 atoms in TARGET INTERFACE 539 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 105 atoms in TARGET LIGAND 105 atoms in PREDICTION LIGAND (projected) 1752 atoms in TARGET RECEPTOR 1752 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: 0 residues out of a possible 58 overlap with TARGET -------------------------------------------------------------------------------- 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) = 9.7487 -------------------------------------------------------------------------------- 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 229 common out of 286 RECEPTOR residues M_RMSD(R) = 0.3347 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2308 atoms CALPHA contains 292 atoms BACKBONE contains 1204 atoms LIGAND contains 105 atoms RECEPTOR contains 1752 atoms INTERFACE contains 539 atoms INTERFACE LIGAND contains 105 atoms INTERFACE RECEPTOR contains 434 atoms TARGET INTERFACE LIGAND residues are DRG 1B B TARGET INTERFACE RECEPTOR residues are ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A NPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 539 atoms in TARGET INTERFACE 539 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 105 atoms in TARGET LIGAND 105 atoms in PREDICTION LIGAND (projected) 1752 atoms in TARGET RECEPTOR 1752 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 58 matching residues out of a possible 63 with RMSD of 0.1920 The matching residues are: TARGET ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A NPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP PREDICTION ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A NPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.3347 The matching residues are: TARGET PRO 424A ASN 425A TYR 426A PHE 427A THR 428A TYR 429A PHE 430A ARG 431A TYR 432A GLY 433A ASN 434A ASN 435A LEU 436A GLY 437A LEU 438A THR 439A PRO 440A ILE 441A ASN 443A TYR 444A ALA 445A GLN 447A PHE 448A ARG 449A ILE 450A ALA 452A GLY 453A GLY 454A LYS 455A LEU 456A ASN 457A SER 458A VAL 459A LYS 460A PRO 461A VAL 462A PRO 463A THR 464A ALA 465A THR 466A ALA 468A LYS 476A TRP 477A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A LYS 489A ALA 490A THR 491A ILE 492A ASN 493A SER 495A THR 496A GLY 497A GLN 498A ILE 499A THR 500A ILE 501A THR 502A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A MET 511A VAL 512A MET 513A VAL 514A THR 515A ALA 516A THR 517A ALA 518A VAL 525A SER 526A VAL 527A LYS 528A GLN 529A PRO 530A VAL 531A PHE 532A PHE 533A PHE 535A SER 536A MET 537A ILE 538A SER 539A SER 541A ASN 542A VAL 543A GLN 544A LEU 545A TYR 547A THR 548A PRO 549A PHE 550A VAL 551A PHE 552A GLN 553A VAL 554A ASN 555A PRO 556A ALA 557A ARG 558A GLY 559A GLY 560A SER 562A ILE 563A ALA 564A PRO 565A SER 566A LEU 567A GLY 568A ALA 569A GLY 570A ILE 571A LYS 573A SER 574A THR 575A PHE 576A ARG 577A LEU 578A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A TYR 586A TYR 587A ASN 588A ILE 589A ALA 590A GLY 591A ILE 596A SER 597A GLY 598A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A ASN 606A PHE 607A LEU 608A SER 609A MET 611A TRP 612A ASN 613A SER 614A TYR 615A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A TYR 628A PHE 629A ASN 631A THR 632A THR 633A ASN 634A LEU 635A SER 636A LYS 637A ALA 638A LEU 639A GLY 640A TYR 641A ILE 642A GLN 644A THR 645A PHE 647A LYS 648A VAL 649A ILE 651A ASN 652A PRO 653A ASN 654A LEU 655A TRP 656A ARG 657A ASN 658A GLY 661A TYR 662A ALA 663A ASN 664A GLY 665A ALA 666A MET 667A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A TYR 673A VAL 675A THR 676A GLY 677A LYS 678A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A ILE 692A PHE 693A ILE 694A TRP 695A PHE 696A THR 698A LYS 699A PNYFTYFRYGNNLGLTPINYAQFRIAGGKLNSVKPVPTATAKWNPNNTKATINSTGQITITGLKQGQCGMVMVTATAVSVKQPVFFFSMISSNVQLYTPFVFQVNPARGGSIAPSLGAGIKSTFRLYRRFFYYNIAGISGALAQKVNFLSMWNSYATAGTSRKPMSYFNTTNLSKALGYIQTFKVINPNLWRNGYANGAMIGQITYVTGKPQAATSGARVSPIFIWFTK PREDICTION PRO 424A ASN 425A TYR 426A PHE 427A THR 428A TYR 429A PHE 430A ARG 431A TYR 432A GLY 433A ASN 434A ASN 435A LEU 436A GLY 437A LEU 438A THR 439A PRO 440A ILE 441A ASN 443A TYR 444A ALA 445A GLN 447A PHE 448A ARG 449A ILE 450A ALA 452A GLY 453A GLY 454A LYS 455A LEU 456A ASN 457A SER 458A VAL 459A LYS 460A PRO 461A VAL 462A PRO 463A THR 464A ALA 465A THR 466A ALA 468A LYS 476A TRP 477A ASN 484A PRO 485A ASN 486A ASN 487A THR 488A LYS 489A ALA 490A THR 491A ILE 492A ASN 493A SER 495A THR 496A GLY 497A GLN 498A ILE 499A THR 500A ILE 501A THR 502A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A MET 511A VAL 512A MET 513A VAL 514A THR 515A ALA 516A THR 517A ALA 518A VAL 525A SER 526A VAL 527A LYS 528A GLN 529A PRO 530A VAL 531A PHE 532A PHE 533A PHE 535A SER 536A MET 537A ILE 538A SER 539A SER 541A ASN 542A VAL 543A GLN 544A LEU 545A TYR 547A THR 548A PRO 549A PHE 550A VAL 551A PHE 552A GLN 553A VAL 554A ASN 555A PRO 556A ALA 557A ARG 558A GLY 559A GLY 560A SER 562A ILE 563A ALA 564A PRO 565A SER 566A LEU 567A GLY 568A ALA 569A GLY 570A ILE 571A LYS 573A SER 574A THR 575A PHE 576A ARG 577A LEU 578A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A TYR 586A TYR 587A ASN 588A ILE 589A ALA 590A GLY 591A ILE 596A SER 597A GLY 598A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A ASN 606A PHE 607A LEU 608A SER 609A MET 611A TRP 612A ASN 613A SER 614A TYR 615A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A TYR 628A PHE 629A ASN 631A THR 632A THR 633A ASN 634A LEU 635A SER 636A LYS 637A ALA 638A LEU 639A GLY 640A TYR 641A ILE 642A GLN 644A THR 645A PHE 647A LYS 648A VAL 649A ILE 651A ASN 652A PRO 653A ASN 654A LEU 655A TRP 656A ARG 657A ASN 658A GLY 661A TYR 662A ALA 663A ASN 664A GLY 665A ALA 666A MET 667A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A TYR 673A VAL 675A THR 676A GLY 677A LYS 678A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A ILE 692A PHE 693A ILE 694A TRP 695A PHE 696A THR 698A LYS 699A PNYFTYFRYGNNLGLTPINYAQFRIAGGKLNSVKPVPTATAKWNPNNTKATINSTGQITITGLKQGQCGMVMVTATAVSVKQPVFFFSMISSNVQLYTPFVFQVNPARGGSIAPSLGAGIKSTFRLYRRFFYYNIAGISGALAQKVNFLSMWNSYATAGTSRKPMSYFNTTNLSKALGYIQTFKVINPNLWRNGYANGAMIGQITYVTGKPQAATSGARVSPIFIWFTK -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 6 target and 6 prediction residues TARGET LIGAND AVG COORDINATES: -1.2788 -10.0175 -16.2929 PREDICTION LIGAND AVG COORDINATES: 11.8990 1.5410 18.3490 DISTANCE = 38.8242 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: 6 residues out of a possible 6 overlap with TARGET GLY 568A LYS 573A THR 575A GKT -------------------------------------------------------------------------------- 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 = 40.2627 -------------------------------------------------------------------------------- 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) = 117.7582 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 539 atoms in TARGET INTERFACE 539 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 105 atoms in TARGET LIGAND 105 atoms in PREDICTION LIGAND (projected) 1752 atoms in TARGET RECEPTOR 1752 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 6 residues out of a possible 64 overlap with TARGET GLY 568A LYS 573A THR 575A LYS 455A VAL 462A THR 464A ALA 465A TRP 477A GLU 478A THR 500A MET 511A THR 515A THR 517A LYS 522A THR 523A TYR 547A THR 548A PHE 552A GLN 553A VAL 554A ASN 555A PRO 556A GKTKVTAWETMTTKTYTFQVNP -------------------------------------------------------------------------------- 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 6 matching residues out of a possible 64 with RMSD of 16.3984 The matching residues are: TARGET DRG 1B ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A BNPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP PREDICTION DRG 1 ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A BNPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP -------------------------------------------------------------------------------- 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 64 common out of 69 INTERFACE residues I_RMSD = 16.3984 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2308 atoms CALPHA contains 292 atoms BACKBONE contains 1204 atoms LIGAND contains 105 atoms RECEPTOR contains 1752 atoms INTERFACE contains 539 atoms INTERFACE LIGAND contains 105 atoms INTERFACE RECEPTOR contains 434 atoms TARGET INTERFACE RECEPTOR residues are ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A NPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP TARGET INTERFACE LIGAND residues are DRG 1B B -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 539 atoms in TARGET INTERFACE 539 atoms in PREDICTION INTERFACE (projected) 434 atoms in TARGET INTERFACE RECEPTOR 434 atoms in PREDICTION INTERFACE RECEPTOR (projected) 105 atoms in TARGET LIGAND 105 atoms in PREDICTION LIGAND (projected) 1752 atoms in TARGET RECEPTOR 1752 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 64 matching residues out of a possible 64 with RMSD of 15.3971 The matching residues are: TARGET DRG 1B ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A BNPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP PREDICTION DRG 1 ASN 484A PRO 485A ASN 486A ASN 487A THR 488A GLY 503A LEU 504A LYS 505A GLN 506A GLY 507A GLN 508A CYS 509A GLY 510A PHE 535A MET 537A TYR 580A ARG 581A ARG 582A PHE 584A PHE 585A ALA 599A LEU 600A ALA 601A GLN 602A LYS 603A VAL 604A SER 609A TRP 612A ASN 613A ALA 617A THR 618A ALA 619A GLY 620A THR 621A SER 622A ARG 623A LYS 624A PRO 625A MET 626A SER 627A PHE 629A ILE 668A GLY 669A GLN 670A ILE 671A THR 672A PRO 680A GLN 681A ALA 682A ALA 683A THR 684A SER 685A GLY 686A ALA 687A ARG 688A VAL 689A SER 690A PRO 691A BNPNNTGLKQGQCGFMYRRFFALAQKVSWNATAGTSRKPMSFIGQITPQAATSGARVSP -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 64 common out of 69 SIDE-CHAIN residues S_RMSD = 15.3971 -------------------------------------------------------------------------------- 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 = 40.2627 irmsdbb = 16.3984 classification = incorrect