-------------------------------------------------------------------------------- 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 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 497 atoms RECEPTOR contains 527 atoms INTERFACE contains 652 atoms INTERFACE LIGAND contains 366 atoms INTERFACE RECEPTOR contains 286 atoms TARGET INTERFACE RECEPTOR residues are ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B DSSKVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE TARGET INTERFACE LIGAND residues are MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A ILE 63A MET 64A MSVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRILPKNIM -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B Renamed to : A B Matching the following chains: LIGAND: Target: A Prediction: A RECEPTOR: Target: B Prediction: B Through alignments: LIGAND: 0 10 20 30 40 50 60 T A: MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM P A: -SVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILP----- RECEPTOR: 0 10 20 30 40 50 60 T B: DSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARRLR P B: ----VPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESERE----- 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 A: MSVADFY.SNVEVLLN.DSK....I.NFDSSNSILQ..........IVTKDIKDLRILPKN.IM T A: MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIM C A: -SVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRIL------ S A: .......FYGSNVEVLLN..SKARGVITNFD...SILQLRL...STKSIVTK.............. I B: DSSKVPVKLAKV..................EFMDDTSR....NVKGPV.EDDILVLLESE....... T B: DSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARRLR C B: ---------AKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVL----------- S B: .....PAEVIEVL........VMQVKCRI........ILTRNVMGPIR.................... -------------------------------------------------------------------------------- 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 A with TARGET CHAIN A: 100.00 % RECEPTOR PREDICTION CHAIN B with TARGET CHAIN B: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 899 atoms CALPHA contains 116 atoms BACKBONE contains 464 atoms LIGAND contains 447 atoms RECEPTOR contains 452 atoms INTERFACE contains 460 atoms INTERFACE LIGAND contains 275 atoms INTERFACE RECEPTOR contains 185 atoms PREDICTION INTERFACE RECEPTOR residues are VAL 1B PRO 2B VAL 3B LYS 4B LEU 5B ALA 6B GLU 27B PHE 28B MET 29B ASP 30B ASP 31B THR 32B SER 33B ARG 34B ILE 49B LEU 50B VAL 51B LEU 52B LEU 53B GLU 54B SER 55B GLU 56B ARG 57B VPVKLAEFMDDTSRILVLLESER PREDICTION INTERFACE LIGAND residues are SER 1A VAL 2A ALA 3A ASP 4A PHE 5A TYR 6A GLY 7A SER 8A VAL 10A GLU 11A VAL 12A LEU 13A ILE 24A ASN 26A PHE 27A ASP 28A SER 29A SER 30A ASN 31A SER 32A ILE 33A LEU 34A GLN 35A ILE 46A VAL 47A THR 48A LYS 49A ASP 50A ILE 51A LYS 52A ASP 53A LEU 54A ARG 55A ILE 56A LEU 57A SVADFYGSVEVLINFDSSNSILQIVTKDIKDLRIL -------------------------------------------------------------------------------- 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 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B SVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRILPVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE PROJECTED INTERFACE residues for PREDICTION SER 1A VAL 2A ALA 3A ASP 4A PHE 5A TYR 6A SER 8A ASN 9A VAL 10A GLU 11A VAL 12A LEU 13A LEU 14A ASN 15A ASP 17A SER 18A LYS 19A ILE 24A ASN 26A PHE 27A ASP 28A SER 29A SER 30A ASN 31A SER 32A ILE 33A LEU 34A GLN 35A ILE 46A VAL 47A THR 48A LYS 49A ASP 50A ILE 51A LYS 52A ASP 53A LEU 54A ARG 55A ILE 56A LEU 57A PRO 58A VAL 1B PRO 2B VAL 3B LYS 4B LEU 5B ALA 6B LYS 7B VAL 8B GLU 27B PHE 28B MET 29B ASP 30B ASP 31B THR 32B SER 33B ARG 34B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B GLU 46B ASP 47B ASP 48B ILE 49B LEU 50B VAL 51B LEU 52B LEU 53B GLU 54B SER 55B GLU 56B SVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRILPVPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE -------------------------------------------------------------------------------- P R O J E C T I O N o f I N T E R F A C E R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR INTERFACE residues for TARGET VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B VPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE PROJECTED RECEPTOR INTERFACE residues for PREDICTION VAL 1B PRO 2B VAL 3B LYS 4B LEU 5B ALA 6B LYS 7B VAL 8B GLU 27B PHE 28B MET 29B ASP 30B ASP 31B THR 32B SER 33B ARG 34B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B GLU 46B ASP 47B ASP 48B ILE 49B LEU 50B VAL 51B LEU 52B LEU 53B GLU 54B SER 55B GLU 56B VPVKLAKVEFMDDTSRNVKGPVEDDILVLLESE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASN 17A ASP 18A SER 19A LYS 20A ALA 21A ARG 22A GLY 23A VAL 24A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ARG 38A LEU 39A ALA 40A ASN 41A ASP 42A SER 43A THR 44A LYS 45A SER 46A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A SVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILP PROJECTED LIGAND residues for PREDICTION SER 1A VAL 2A ALA 3A ASP 4A PHE 5A TYR 6A GLY 7A SER 8A ASN 9A VAL 10A GLU 11A VAL 12A LEU 13A LEU 14A ASN 15A ASN 16A ASP 17A SER 18A LYS 19A ALA 20A ARG 21A GLY 22A VAL 23A ILE 24A THR 25A ASN 26A PHE 27A ASP 28A SER 29A SER 30A ASN 31A SER 32A ILE 33A LEU 34A GLN 35A LEU 36A ARG 37A LEU 38A ALA 39A ASN 40A ASP 41A SER 42A THR 43A LYS 44A SER 45A ILE 46A VAL 47A THR 48A LYS 49A ASP 50A ILE 51A LYS 52A ASP 53A LEU 54A ARG 55A ILE 56A LEU 57A PRO 58A SVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B ILE 114B LYS 115B VAL 116B LEU 117B GLY 118B ARG 119B THR 120B GLY 121B SER 122B ARG 123B GLY 124B GLY 125B VAL 126B THR 127B GLN 128B VAL 129B ARG 130B VAL 131B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B SER 140B ILE 141B ILE 142B ARG 143B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B ARG 150B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B ARG 162B GLU 163B VPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESERE PROJECTED RECEPTOR residues for PREDICTION VAL 1B PRO 2B VAL 3B LYS 4B LEU 5B ALA 6B LYS 7B VAL 8B ILE 9B LYS 10B VAL 11B LEU 12B GLY 13B ARG 14B THR 15B GLY 16B SER 17B ARG 18B GLY 19B GLY 20B VAL 21B THR 22B GLN 23B VAL 24B ARG 25B VAL 26B GLU 27B PHE 28B MET 29B ASP 30B ASP 31B THR 32B SER 33B ARG 34B SER 35B ILE 36B ILE 37B ARG 38B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B ARG 45B GLU 46B ASP 47B ASP 48B ILE 49B LEU 50B VAL 51B LEU 52B LEU 53B GLU 54B SER 55B GLU 56B ARG 57B GLU 58B VPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESERE -------------------------------------------------------------------------------- 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: 31 Number of Clashes: 5 TARGET NATIVE CONTACTS: 33 PREDICTION NO CONTACTS: 31 of which native: 3 and non-native: 28 f(nat) = 0.0909 f(nonnat) = 0.9032 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 41 PREDICTION INTERFACE RESIDUES: 35 of which native: 34 and non-native: 1 p(IR) = 0.8293 p(OP) = 0.0286 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 33 PREDICTION INTERFACE RESIDUES: 23 of which native: 22 and non-native: 1 p(IR) = 0.6667 p(OP) = 0.0435 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 4228.50 RECEPTOR ASA: 4198.90 COMPLEX ASA: 7549.30 IA = 878.10 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 MET 1A SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A GLY 8A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASN 17A ASP 18A SER 19A LYS 20A ALA 21A ARG 22A GLY 23A VAL 24A ILE 25A THR 26A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A LEU 37A ARG 38A LEU 39A ALA 40A ASN 41A ASP 42A SER 43A THR 44A LYS 45A SER 46A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A PRO 59A LYS 60A ASN 61A GLU 62A ILE 63A MET 64A ASP 102B SER 103B SER 104B LYS 105B VAL 106B PRO 107B VAL 108B LYS 109B LEU 110B ALA 111B LYS 112B VAL 113B ILE 114B LYS 115B VAL 116B LEU 117B GLY 118B ARG 119B THR 120B GLY 121B SER 122B ARG 123B GLY 124B GLY 125B VAL 126B THR 127B GLN 128B VAL 129B ARG 130B VAL 131B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B SER 140B ILE 141B ILE 142B ARG 143B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B ARG 150B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B LEU 158B GLU 159B SER 160B GLU 161B ARG 162B GLU 163B ALA 164B ARG 165B ARG 166B LEU 167B ARG 168B MSVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPKNEIMDSSKVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESEREARRLR PREDICTION SER 1A VAL 2A ALA 3A ASP 4A PHE 5A TYR 6A GLY 7A SER 8A ASN 9A VAL 10A GLU 11A VAL 12A LEU 13A LEU 14A ASN 15A ASN 16A ASP 17A SER 18A LYS 19A ALA 20A ARG 21A GLY 22A VAL 23A ILE 24A THR 25A ASN 26A PHE 27A ASP 28A SER 29A SER 30A ASN 31A SER 32A ILE 33A LEU 34A GLN 35A LEU 36A ARG 37A LEU 38A ALA 39A ASN 40A ASP 41A SER 42A THR 43A LYS 44A SER 45A ILE 46A VAL 47A THR 48A LYS 49A ASP 50A ILE 51A LYS 52A ASP 53A LEU 54A ARG 55A ILE 56A LEU 57A PRO 58A VAL 1B PRO 2B VAL 3B LYS 4B LEU 5B ALA 6B LYS 7B VAL 8B ILE 9B LYS 10B VAL 11B LEU 12B GLY 13B ARG 14B THR 15B GLY 16B SER 17B ARG 18B GLY 19B GLY 20B VAL 21B THR 22B GLN 23B VAL 24B ARG 25B VAL 26B GLU 27B PHE 28B MET 29B ASP 30B ASP 31B THR 32B SER 33B ARG 34B SER 35B ILE 36B ILE 37B ARG 38B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B ARG 45B GLU 46B ASP 47B ASP 48B ILE 49B LEU 50B VAL 51B LEU 52B LEU 53B GLU 54B SER 55B GLU 56B ARG 57B GLU 58B SVADFYGSNVEVLLNNDSKARGVITNFDSSNSILQLRLANDSTKSIVTKDIKDLRILPVPVKLAKVIKVLGRTGSRGGVTQVRVEFMDDTSRSIIRNVKGPVREDDILVLLESERE TARGET residue composition PRO 3 GLY 7 ALA 5 VAL 15 LEU 13 ILE 10 MET 3 PHE 3 TYR 1 TRP 0 HIS 0 CYS 0 SER 14 THR 6 ASN 8 GLN 2 ASP 11 GLU 7 LYS 10 ARG 13 UNK 0 non-polar 59 (45.0%) polar 31 (23.7%) charged 41 (31.3%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 3 GLY 7 ALA 4 VAL 15 LEU 12 ILE 9 MET 1 PHE 3 TYR 1 TRP 0 HIS 0 CYS 0 SER 12 THR 6 ASN 7 GLN 2 ASP 10 GLU 6 LYS 8 ARG 10 UNK 0 non-polar 54 (46.6%) polar 28 (24.1%) charged 34 (29.3%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 64 PREDICTION LIGAND INTERFACE RESIDUES: 58 of which native: 58 and non-native: 0 f(IR)_L = 0.9062 f(OP)_L = 0.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 67 PREDICTION RECEPTOR INTERFACE RESIDUES: 58 of which native: 58 and non-native: 0 f(IR)_R = 0.8657 f(OP)_R = 0.0000 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 440 atoms RECEPTOR contains 362 atoms INTERFACE contains 505 atoms INTERFACE LIGAND contains 318 atoms INTERFACE RECEPTOR contains 187 atoms TARGET INTERFACE RECEPTOR residues are ALA 111B LYS 112B VAL 113B GLU 132B PHE 133B MET 134B ASP 135B ASP 136B THR 137B SER 138B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B GLU 151B ASP 152B ASP 153B ILE 154B LEU 155B VAL 156B LEU 157B AKVEFMDDTSRNVKGPVEDDILVL TARGET INTERFACE LIGAND residues are SER 2A VAL 3A ALA 4A ASP 5A PHE 6A TYR 7A SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A SER 19A LYS 20A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A ASN 32A SER 33A ILE 34A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A LYS 53A ASP 54A LEU 55A ARG 56A ILE 57A LEU 58A SVADFYSNVEVLLNDSKINFDSSNSILQIVTKDIKDLRIL -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 505 atoms in TARGET INTERFACE 505 atoms in PREDICTION INTERFACE (projected) 187 atoms in TARGET INTERFACE RECEPTOR 187 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 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 24 overlap with TARGET ALA 6B GLU 27B PHE 28B MET 29B ASP 30B ASP 31B THR 32B SER 33B ARG 34B ILE 49B LEU 50B VAL 51B LEU 52B AEFMDDTSRILVL -------------------------------------------------------------------------------- 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 37 common out of 64 LIGAND residues M_RMSD(L) = 1.0014 -------------------------------------------------------------------------------- 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 23 common out of 67 RECEPTOR residues M_RMSD(R) = 2.3897 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 159 atoms RECEPTOR contains 98 atoms INTERFACE contains 138 atoms INTERFACE LIGAND contains 95 atoms INTERFACE RECEPTOR contains 43 atoms TARGET INTERFACE LIGAND residues are SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A SNVEVLLNDINFDSSLQIVTKDI TARGET INTERFACE RECEPTOR residues are ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVRNVKGPV -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 254 atoms in TARGET INTERFACE 254 atoms in PREDICTION INTERFACE (projected) 74 atoms in TARGET INTERFACE RECEPTOR 74 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 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 10 matching residues out of a possible 37 with RMSD of 1.0999 The matching residues are: TARGET ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVRNVKGPV PREDICTION ALA 6B LYS 7B VAL 8B ARG 34B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B AKVRNVKGPV Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 2.3897 The matching residues are: TARGET ALA 111B LYS 112B VAL 113B ILE 114B ARG 123B GLY 124B GLY 125B VAL 126B THR 127B GLN 128B VAL 129B ARG 130B ARG 139B SER 140B ILE 141B ILE 142B ARG 143B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVIRGGVTQVRRSIIRNVKGPV PREDICTION ALA 6B LYS 7B VAL 8B ILE 9B ARG 18B GLY 19B GLY 20B VAL 21B THR 22B GLN 23B VAL 24B ARG 25B ARG 34B SER 35B ILE 36B ILE 37B ARG 38B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B AKVIRGGVTQVRRSIIRNVKGPV -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 37 target and 37 prediction residues TARGET LIGAND AVG COORDINATES: -21.6684 -10.4265 12.1733 PREDICTION LIGAND AVG COORDINATES: -27.7798 2.3430 -7.0258 DISTANCE = 23.8540 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: 20 residues out of a possible 23 overlap with TARGET ASN 16A ASP 17A LYS 19A ARG 21A ILE 24A ASN 26A ASP 28A ASN 31A LEU 34A THR 48A LYS 52A ASP 53A ARG 55A LEU 57A PRO 58A VAL 8B LYS 10B SER 33B ILE 36B ARG 38B ASN 39B GLY 42B VAL 44B NDKRINDNLTKDRLPVKSIRNGV -------------------------------------------------------------------------------- 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 37 common out of 64 LIGAND residues L_RMSD = 25.2545 -------------------------------------------------------------------------------- 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) = 58.3640 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 254 atoms in TARGET INTERFACE 254 atoms in PREDICTION INTERFACE (projected) 74 atoms in TARGET INTERFACE RECEPTOR 74 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 21 residues out of a possible 33 overlap with TARGET ASN 16A ASP 17A LYS 19A ARG 21A ILE 24A ASN 26A ASP 28A ASN 31A LEU 34A THR 48A LYS 52A ASP 53A ARG 55A LEU 57A PRO 58A VAL 8B LYS 10B SER 33B ILE 36B ARG 38B ASN 39B GLY 42B VAL 44B LEU 34A LEU 36A LEU 38A THR 32B ARG 45B GLU 46B ASP 48B VAL 51B LEU 52B LEU 53B NDKRINDNLTKDRLPVKSIRNGVLLLTREDVLL -------------------------------------------------------------------------------- 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 21 matching residues out of a possible 33 with RMSD of 3.9081 The matching residues are: TARGET SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV PREDICTION SER 8A ASN 9A VAL 10A GLU 11A VAL 12A LEU 13A LEU 14A ASN 15A ASP 17A ILE 24A ASN 26A PHE 27A ASP 28A SER 29A SER 30A LEU 34A GLN 35A ILE 46A VAL 47A THR 48A LYS 49A ASP 50A ILE 51A ALA 6B LYS 7B VAL 8B ARG 34B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV -------------------------------------------------------------------------------- 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 33 common out of 83 INTERFACE residues I_RMSD = 3.9081 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1024 atoms CALPHA contains 131 atoms BACKBONE contains 524 atoms LIGAND contains 159 atoms RECEPTOR contains 98 atoms INTERFACE contains 138 atoms INTERFACE LIGAND contains 95 atoms INTERFACE RECEPTOR contains 43 atoms TARGET INTERFACE RECEPTOR residues are ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B AKVRNVKGPV TARGET INTERFACE LIGAND residues are SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A SNVEVLLNDINFDSSLQIVTKDI -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 254 atoms in TARGET INTERFACE 254 atoms in PREDICTION INTERFACE (projected) 74 atoms in TARGET INTERFACE RECEPTOR 74 atoms in PREDICTION INTERFACE RECEPTOR (projected) 281 atoms in TARGET LIGAND 281 atoms in PREDICTION LIGAND (projected) 175 atoms in TARGET RECEPTOR 175 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 33 matching residues out of a possible 33 with RMSD of 5.7965 The matching residues are: TARGET SER 9A ASN 10A VAL 11A GLU 12A VAL 13A LEU 14A LEU 15A ASN 16A ASP 18A ILE 25A ASN 27A PHE 28A ASP 29A SER 30A SER 31A LEU 35A GLN 36A ILE 47A VAL 48A THR 49A LYS 50A ASP 51A ILE 52A ALA 111B LYS 112B VAL 113B ARG 139B ASN 144B VAL 145B LYS 146B GLY 147B PRO 148B VAL 149B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV PREDICTION SER 8A ASN 9A VAL 10A GLU 11A VAL 12A LEU 13A LEU 14A ASN 15A ASP 17A ILE 24A ASN 26A PHE 27A ASP 28A SER 29A SER 30A LEU 34A GLN 35A ILE 46A VAL 47A THR 48A LYS 49A ASP 50A ILE 51A ALA 6B LYS 7B VAL 8B ARG 34B ASN 39B VAL 40B LYS 41B GLY 42B PRO 43B VAL 44B SNVEVLLNDINFDSSLQIVTKDIAKVRNVKGPV -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 33 common out of 83 SIDE-CHAIN residues S_RMSD = 5.7965 -------------------------------------------------------------------------------- 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 = 0.0909 lrmsd = 25.2545 irmsdbb = 3.9081 classification = incorrect