-------------------------------------------------------------------------------- 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 2818 atoms CALPHA contains 355 atoms BACKBONE contains 1420 atoms LIGAND contains 1249 atoms RECEPTOR contains 1569 atoms INTERFACE contains 494 atoms INTERFACE LIGAND contains 314 atoms INTERFACE RECEPTOR contains 180 atoms TARGET INTERFACE RECEPTOR residues are GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVETATELLLS TARGET INTERFACE LIGAND residues are SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D LYS 14D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D HIS 20D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D SGIALSRLAQERKAWRKDHPWDDYPSSWRPAITIKQIL -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Matching the following chains: LIGAND: Target: D Prediction: B RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 T D: SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAP P B: SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAP RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 T A: --MANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWHPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAHVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVETATELLLS P A: GSMANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWHPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAHVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVETATELLLS Alternative match returns: "ADAB" -------------------------------------------------------------------------------- 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 D: SGIALSRLAQERKAWRKDHP...................W........................DDYPSS...............................WRPAITIKQI.L........................................... T D: SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAP C D: SGIALSRLAQERkAWRKD-PFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLF-PN----GTVCLSILEEDKDWRPAITIKQILLGIQELL---------QAEAYTIYCQNRVEYEKRVRAQAKKFAP S D: SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAP I A: ......................................................................................................................................................................ENLCAMGFDRNAV.........DVETATELLLS T A: MANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWHPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAHVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVETATELLLS C A: -ANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIW-PNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWA-VYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVeTATELLLS S A: MANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWHPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAHVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVETATELLLS -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- LIGAND PREDICTION CHAIN B with TARGET CHAIN D: 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 2834 atoms CALPHA contains 357 atoms BACKBONE contains 1428 atoms LIGAND contains 1254 atoms RECEPTOR contains 1580 atoms INTERFACE contains 862 atoms INTERFACE LIGAND contains 453 atoms INTERFACE RECEPTOR contains 409 atoms PREDICTION INTERFACE RECEPTOR residues are GLY -1A SER 0A MET 1A ALA 2A ASN 3A ILE 4A ALA 5A VAL 6A GLN 7A ARG 8A ILE 9A LYS 10A ARG 11A GLU 12A PHE 13A LYS 14A GLU 15A VAL 16A LEU 17A LYS 18A SER 19A GLU 20A GLU 21A THR 22A SER 23A LYS 24A ASN 25A GLN 26A ILE 27A LYS 28A VAL 29A ASP 30A LEU 31A VAL 32A ASP 33A GLU 34A ASN 35A PHE 36A THR 37A GLU 38A LEU 39A ARG 40A GLY 41A GLU 42A ARG 55A GLN 57A THR 105A LEU 106A ARG 107A LEU 110A GSMANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGERQTLRL PREDICTION INTERFACE LIGAND residues are SER 2B LEU 63B PHE 64B LYS 65B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B PRO 72B PRO 73B LYS 74B CYS 75B LYS 76B PHE 77B GLU 78B PRO 80B HIS 83B PRO 84B ASN 85B VAL 86B TYR 87B PRO 88B SER 89B GLY 90B THR 91B VAL 92B CYS 93B LEU 94B SER 95B ILE 96B LEU 97B GLU 98B GLU 99B ASP 100B LYS 101B ASP 102B TRP 103B LEU 119B GLU 122B PRO 123B ASN 124B ILE 125B GLN 126B ASP 127B PRO 128B ALA 129B GLN 130B ALA 131B GLU 132B ALA 133B TYR 134B THR 135B ILE 136B CYS 138B GLN 139B SLFKDDYPSSPPKCKFEPHPNVYPSGTVCLSILEEDKDWLEPNIQDPAQAEAYTICQ -------------------------------------------------------------------------------- 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 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D LYS 14D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D HIS 20D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SGIALSRLAQERKAWRKDHPWDDYPSSWRPAITIKQILENLCAMGFDRNAVDVETATELLLS PROJECTED INTERFACE residues for PREDICTION SER 2B GLY 3B ILE 4B ALA 5B LEU 6B SER 7B ARG 8B LEU 9B ALA 10B GLN 11B GLU 12B ARG 13B LYS 14B ALA 15B TRP 16B ARG 17B LYS 18B ASP 19B HIS 20B PRO 21B TRP 41B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B TRP 103B ARG 104B PRO 105B ALA 106B ILE 107B THR 108B ILE 109B LYS 110B GLN 111B ILE 112B LEU 114B GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SGIALSRLAQERKAWRKDHPWDDYPSSWRPAITIKQILENLCAMGFDRNAVDVETATELLLS -------------------------------------------------------------------------------- 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 GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVETATELLLS PROJECTED RECEPTOR INTERFACE residues for PREDICTION GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVETATELLLS -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D LYS 14D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D HIS 20D PRO 21D PHE 22D GLY 23D PHE 24D VAL 25D ALA 26D VAL 27D PRO 28D THR 29D LYS 30D ASN 31D PRO 32D ASP 33D GLY 34D THR 35D MET 36D ASN 37D LEU 38D MET 39D ASN 40D TRP 41D GLU 42D CYS 43D ALA 44D ILE 45D PRO 46D GLY 47D LYS 48D LYS 49D GLY 50D THR 51D PRO 52D TRP 53D GLU 54D GLY 55D GLY 56D LEU 57D PHE 58D LYS 59D LEU 60D ARG 61D MET 62D LEU 63D PHE 64D LYS 65D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D PRO 72D PRO 73D LYS 74D CYS 75D LYS 76D PHE 77D GLU 78D PRO 79D PRO 80D LEU 81D PHE 82D HIS 83D PRO 84D ASN 85D VAL 86D TYR 87D PRO 88D SER 89D GLY 90D THR 91D VAL 92D CYS 93D LEU 94D SER 95D ILE 96D LEU 97D GLU 98D GLU 99D ASP 100D LYS 101D ASP 102D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 113D LEU 114D GLY 115D ILE 116D GLN 117D GLU 118D LEU 119D LEU 120D ASN 121D GLU 122D PRO 123D ASN 124D ILE 125D GLN 126D ASP 127D PRO 128D ALA 129D GLN 130D ALA 131D GLU 132D ALA 133D TYR 134D THR 135D ILE 136D TYR 137D CYS 138D GLN 139D ASN 140D ARG 141D VAL 142D GLU 143D TYR 144D GLU 145D LYS 146D ARG 147D VAL 148D ARG 149D ALA 150D GLN 151D ALA 152D LYS 153D LYS 154D PHE 155D ALA 156D PRO 157D SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAP PROJECTED LIGAND residues for PREDICTION SER 2B GLY 3B ILE 4B ALA 5B LEU 6B SER 7B ARG 8B LEU 9B ALA 10B GLN 11B GLU 12B ARG 13B LYS 14B ALA 15B TRP 16B ARG 17B LYS 18B ASP 19B HIS 20B PRO 21B PHE 22B GLY 23B PHE 24B VAL 25B ALA 26B VAL 27B PRO 28B THR 29B LYS 30B ASN 31B PRO 32B ASP 33B GLY 34B THR 35B MET 36B ASN 37B LEU 38B MET 39B ASN 40B TRP 41B GLU 42B CYS 43B ALA 44B ILE 45B PRO 46B GLY 47B LYS 48B LYS 49B GLY 50B THR 51B PRO 52B TRP 53B GLU 54B GLY 55B GLY 56B LEU 57B PHE 58B LYS 59B LEU 60B ARG 61B MET 62B LEU 63B PHE 64B LYS 65B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B PRO 72B PRO 73B LYS 74B CYS 75B LYS 76B PHE 77B GLU 78B PRO 79B PRO 80B LEU 81B PHE 82B HIS 83B PRO 84B ASN 85B VAL 86B TYR 87B PRO 88B SER 89B GLY 90B THR 91B VAL 92B CYS 93B LEU 94B SER 95B ILE 96B LEU 97B GLU 98B GLU 99B ASP 100B LYS 101B ASP 102B TRP 103B ARG 104B PRO 105B ALA 106B ILE 107B THR 108B ILE 109B LYS 110B GLN 111B ILE 112B LEU 113B LEU 114B GLY 115B ILE 116B GLN 117B GLU 118B LEU 119B LEU 120B ASN 121B GLU 122B PRO 123B ASN 124B ILE 125B GLN 126B ASP 127B PRO 128B ALA 129B GLN 130B ALA 131B GLU 132B ALA 133B TYR 134B THR 135B ILE 136B TYR 137B CYS 138B GLN 139B ASN 140B ARG 141B VAL 142B GLU 143B TYR 144B GLU 145B LYS 146B ARG 147B VAL 148B ARG 149B ALA 150B GLN 151B ALA 152B LYS 153B LYS 154B PHE 155B ALA 156B PRO 157B SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGKKGTPWEGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET MET 1A ALA 2A ASN 3A ILE 4A ALA 5A VAL 6A GLN 7A ARG 8A ILE 9A LYS 10A ARG 11A GLU 12A PHE 13A LYS 14A GLU 15A VAL 16A LEU 17A LYS 18A SER 19A GLU 20A GLU 21A THR 22A SER 23A LYS 24A ASN 25A GLN 26A ILE 27A LYS 28A VAL 29A ASP 30A LEU 31A VAL 32A ASP 33A GLU 34A ASN 35A PHE 36A THR 37A GLU 38A LEU 39A ARG 40A GLY 41A GLU 42A ILE 43A ALA 44A GLY 45A PRO 46A PRO 47A ASP 48A THR 49A PRO 50A TYR 51A GLU 52A GLY 53A GLY 54A ARG 55A TYR 56A GLN 57A LEU 58A GLU 59A ILE 60A LYS 61A ILE 62A PRO 63A GLU 64A THR 65A TYR 66A PRO 67A PHE 68A ASN 69A PRO 70A PRO 71A LYS 72A VAL 73A ARG 74A PHE 75A ILE 76A THR 77A LYS 78A ILE 79A TRP 80A HIS 81A PRO 82A ASN 83A ILE 84A SER 85A SER 86A VAL 87A THR 88A GLY 89A ALA 90A ILE 91A CYS 92A LEU 93A ASP 94A ILE 95A LEU 96A LYS 97A ASP 98A GLN 99A TRP 100A ALA 101A ALA 102A ALA 103A MET 104A THR 105A LEU 106A ARG 107A THR 108A VAL 109A LEU 110A LEU 111A SER 112A LEU 113A GLN 114A ALA 115A LEU 116A LEU 117A ALA 118A ALA 119A ALA 120A GLU 121A PRO 122A ASP 123A ASP 124A PRO 125A GLN 126A ASP 127A ALA 128A VAL 129A VAL 130A ALA 131A ASN 132A GLN 133A TYR 134A LYS 135A GLN 136A ASN 137A PRO 138A GLU 139A MET 140A PHE 141A LYS 142A GLN 143A THR 144A ALA 145A ARG 146A LEU 147A TRP 148A ALA 149A HIS 150A VAL 151A TYR 152A ALA 153A GLY 154A ALA 155A PRO 156A VAL 157A SER 158A SER 159A PRO 160A GLU 161A TYR 162A THR 163A LYS 164A LYS 165A ILE 166A GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ILE 180A VAL 181A ALA 182A LEU 183A SER 184A SER 185A LYS 186A SER 187A TRP 188A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A MANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWHPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAHVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVETATELLLS PROJECTED RECEPTOR residues for PREDICTION MET 1A ALA 2A ASN 3A ILE 4A ALA 5A VAL 6A GLN 7A ARG 8A ILE 9A LYS 10A ARG 11A GLU 12A PHE 13A LYS 14A GLU 15A VAL 16A LEU 17A LYS 18A SER 19A GLU 20A GLU 21A THR 22A SER 23A LYS 24A ASN 25A GLN 26A ILE 27A LYS 28A VAL 29A ASP 30A LEU 31A VAL 32A ASP 33A GLU 34A ASN 35A PHE 36A THR 37A GLU 38A LEU 39A ARG 40A GLY 41A GLU 42A ILE 43A ALA 44A GLY 45A PRO 46A PRO 47A ASP 48A THR 49A PRO 50A TYR 51A GLU 52A GLY 53A GLY 54A ARG 55A TYR 56A GLN 57A LEU 58A GLU 59A ILE 60A LYS 61A ILE 62A PRO 63A GLU 64A THR 65A TYR 66A PRO 67A PHE 68A ASN 69A PRO 70A PRO 71A LYS 72A VAL 73A ARG 74A PHE 75A ILE 76A THR 77A LYS 78A ILE 79A TRP 80A HIS 81A PRO 82A ASN 83A ILE 84A SER 85A SER 86A VAL 87A THR 88A GLY 89A ALA 90A ILE 91A CYS 92A LEU 93A ASP 94A ILE 95A LEU 96A LYS 97A ASP 98A GLN 99A TRP 100A ALA 101A ALA 102A ALA 103A MET 104A THR 105A LEU 106A ARG 107A THR 108A VAL 109A LEU 110A LEU 111A SER 112A LEU 113A GLN 114A ALA 115A LEU 116A LEU 117A ALA 118A ALA 119A ALA 120A GLU 121A PRO 122A ASP 123A ASP 124A PRO 125A GLN 126A ASP 127A ALA 128A VAL 129A VAL 130A ALA 131A ASN 132A GLN 133A TYR 134A LYS 135A GLN 136A ASN 137A PRO 138A GLU 139A MET 140A PHE 141A LYS 142A GLN 143A THR 144A ALA 145A ARG 146A LEU 147A TRP 148A ALA 149A HIS 150A VAL 151A TYR 152A ALA 153A GLY 154A ALA 155A PRO 156A VAL 157A SER 158A SER 159A PRO 160A GLU 161A TYR 162A THR 163A LYS 164A LYS 165A ILE 166A GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ILE 180A VAL 181A ALA 182A LEU 183A SER 184A SER 185A LYS 186A SER 187A TRP 188A ASP 189A VAL 190A GLU 191A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A MANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWHPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAHVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVETATELLLS -------------------------------------------------------------------------------- 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: 66 Number of Clashes: 5 TARGET NATIVE CONTACTS: 23 PREDICTION NO CONTACTS: 66 of which native: 0 and non-native: 66 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 38 PREDICTION INTERFACE RESIDUES: 57 of which native: 8 and non-native: 49 p(IR) = 0.2105 p(OP) = 0.8596 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 24 PREDICTION INTERFACE RESIDUES: 50 of which native: 0 and non-native: 50 p(IR) = 0.0000 p(OP) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8838.80 RECEPTOR ASA: 10237.60 COMPLEX ASA: 17152.70 IA = 1923.70 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 ILE 4D SER 7D ARG 8D GLN 11D GLU 12D LYS 14D ALA 15D LYS 18D PRO 69D PRO 105D ALA 106D THR 108D LYS 110D GLN 111D ALA 171A MET 172A GLY 173A PHE 174A ASP 175A GLU 191A THR 194A GLU 195A LEU 197A LEU 198A SER 199A ISRQEKAKPPATKQAMGFDETELLS PREDICTION LYS 65B ASP 67B SER 71B PRO 72B PRO 73B LYS 74B LYS 76B TYR 87B PRO 88B SER 89B THR 91B CYS 93B LEU 94B SER 95B LEU 97B GLU 98B GLU 99B ASP 100B LYS 101B ASP 102B ASN 124B ILE 125B GLN 126B ASP 127B PRO 128B ALA 129B GLN 130B ALA 131B TYR 134B THR 135B SER 0A ASN 3A VAL 6A GLN 7A LYS 10A ARG 11A PHE 13A LYS 14A GLU 15A LEU 17A LYS 18A SER 19A GLU 20A THR 22A SER 23A ASN 25A LYS 28A VAL 29A ASP 30A LEU 31A GLU 34A PHE 36A KDSPPKKYPSTCLSLEEDKDNIQDPAQAYTSNVQKRFKELKSETSNKVDLEF TARGET residue composition PRO 2 GLY 1 ALA 3 VAL 0 LEU 2 ILE 1 MET 1 PHE 1 TYR 0 TRP 0 HIS 0 CYS 0 SER 2 THR 2 ASN 0 GLN 2 ASP 1 GLU 3 LYS 3 ARG 1 UNK 0 non-polar 11 (44.0%) polar 6 (24.0%) charged 8 (32.0%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 4 GLY 0 ALA 2 VAL 2 LEU 4 ILE 1 MET 0 PHE 2 TYR 2 TRP 0 HIS 0 CYS 1 SER 6 THR 3 ASN 3 GLN 3 ASP 5 GLU 5 LYS 8 ARG 1 UNK 0 non-polar 15 (28.8%) polar 18 (34.6%) charged 19 (36.5%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 14 PREDICTION LIGAND INTERFACE RESIDUES: 30 of which native: 0 and non-native: 30 f(IR)_L = 0.0000 f(OP)_L = 1.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 11 PREDICTION RECEPTOR INTERFACE RESIDUES: 22 of which native: 0 and non-native: 22 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 2818 atoms CALPHA contains 355 atoms BACKBONE contains 1420 atoms LIGAND contains 1119 atoms RECEPTOR contains 1532 atoms INTERFACE contains 466 atoms INTERFACE LIGAND contains 295 atoms INTERFACE RECEPTOR contains 171 atoms TARGET INTERFACE RECEPTOR residues are GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVTATELLLS TARGET INTERFACE LIGAND residues are SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQIL -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 466 atoms in TARGET INTERFACE 466 atoms in PREDICTION INTERFACE (projected) 171 atoms in TARGET INTERFACE RECEPTOR 171 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1119 atoms in TARGET LIGAND 1119 atoms in PREDICTION LIGAND (projected) 1532 atoms in TARGET RECEPTOR 1532 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 23 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 140 common out of 156 LIGAND residues M_RMSD(L) = 1.0177 -------------------------------------------------------------------------------- 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 195 common out of 199 RECEPTOR residues M_RMSD(R) = 0.9727 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2818 atoms CALPHA contains 355 atoms BACKBONE contains 1420 atoms LIGAND contains 1119 atoms RECEPTOR contains 1532 atoms INTERFACE contains 466 atoms INTERFACE LIGAND contains 295 atoms INTERFACE RECEPTOR contains 171 atoms TARGET INTERFACE LIGAND residues are SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQIL TARGET INTERFACE RECEPTOR residues are GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVTATELLLS -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 466 atoms in TARGET INTERFACE 466 atoms in PREDICTION INTERFACE (projected) 171 atoms in TARGET INTERFACE RECEPTOR 171 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1119 atoms in TARGET LIGAND 1119 atoms in PREDICTION LIGAND (projected) 1532 atoms in TARGET RECEPTOR 1532 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 23 matching residues out of a possible 24 with RMSD of 0.5078 The matching residues are: TARGET GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVTATELLLS PREDICTION GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVTATELLLS Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.9727 The matching residues are: TARGET ALA 2A ASN 3A ILE 4A ALA 5A VAL 6A GLN 7A ARG 8A ILE 9A LYS 10A ARG 11A GLU 12A PHE 13A LYS 14A GLU 15A VAL 16A LEU 17A LYS 18A SER 19A GLU 20A GLU 21A THR 22A SER 23A LYS 24A ASN 25A GLN 26A ILE 27A LYS 28A VAL 29A ASP 30A LEU 31A VAL 32A ASP 33A GLU 34A ASN 35A PHE 36A THR 37A GLU 38A LEU 39A ARG 40A GLY 41A GLU 42A ILE 43A ALA 44A GLY 45A PRO 46A PRO 47A ASP 48A THR 49A PRO 50A TYR 51A GLU 52A GLY 53A GLY 54A ARG 55A TYR 56A GLN 57A LEU 58A GLU 59A ILE 60A LYS 61A ILE 62A PRO 63A GLU 64A THR 65A TYR 66A PRO 67A PHE 68A ASN 69A PRO 70A PRO 71A LYS 72A VAL 73A ARG 74A PHE 75A ILE 76A THR 77A LYS 78A ILE 79A TRP 80A PRO 82A ASN 83A ILE 84A SER 85A SER 86A VAL 87A THR 88A GLY 89A ALA 90A ILE 91A CYS 92A LEU 93A ASP 94A ILE 95A LEU 96A LYS 97A ASP 98A GLN 99A TRP 100A ALA 101A ALA 102A ALA 103A MET 104A THR 105A LEU 106A ARG 107A THR 108A VAL 109A LEU 110A LEU 111A SER 112A LEU 113A GLN 114A ALA 115A LEU 116A LEU 117A ALA 118A ALA 119A ALA 120A GLU 121A PRO 122A ASP 123A ASP 124A PRO 125A GLN 126A ASP 127A ALA 128A VAL 129A VAL 130A ALA 131A ASN 132A GLN 133A TYR 134A LYS 135A GLN 136A ASN 137A PRO 138A GLU 139A MET 140A PHE 141A LYS 142A GLN 143A THR 144A ALA 145A ARG 146A LEU 147A TRP 148A ALA 149A VAL 151A TYR 152A ALA 153A GLY 154A ALA 155A PRO 156A VAL 157A SER 158A SER 159A PRO 160A GLU 161A TYR 162A THR 163A LYS 164A LYS 165A ILE 166A GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ILE 180A VAL 181A ALA 182A LEU 183A SER 184A SER 185A LYS 186A SER 187A TRP 188A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVTATELLLS PREDICTION ALA 2A ASN 3A ILE 4A ALA 5A VAL 6A GLN 7A ARG 8A ILE 9A LYS 10A ARG 11A GLU 12A PHE 13A LYS 14A GLU 15A VAL 16A LEU 17A LYS 18A SER 19A GLU 20A GLU 21A THR 22A SER 23A LYS 24A ASN 25A GLN 26A ILE 27A LYS 28A VAL 29A ASP 30A LEU 31A VAL 32A ASP 33A GLU 34A ASN 35A PHE 36A THR 37A GLU 38A LEU 39A ARG 40A GLY 41A GLU 42A ILE 43A ALA 44A GLY 45A PRO 46A PRO 47A ASP 48A THR 49A PRO 50A TYR 51A GLU 52A GLY 53A GLY 54A ARG 55A TYR 56A GLN 57A LEU 58A GLU 59A ILE 60A LYS 61A ILE 62A PRO 63A GLU 64A THR 65A TYR 66A PRO 67A PHE 68A ASN 69A PRO 70A PRO 71A LYS 72A VAL 73A ARG 74A PHE 75A ILE 76A THR 77A LYS 78A ILE 79A TRP 80A PRO 82A ASN 83A ILE 84A SER 85A SER 86A VAL 87A THR 88A GLY 89A ALA 90A ILE 91A CYS 92A LEU 93A ASP 94A ILE 95A LEU 96A LYS 97A ASP 98A GLN 99A TRP 100A ALA 101A ALA 102A ALA 103A MET 104A THR 105A LEU 106A ARG 107A THR 108A VAL 109A LEU 110A LEU 111A SER 112A LEU 113A GLN 114A ALA 115A LEU 116A LEU 117A ALA 118A ALA 119A ALA 120A GLU 121A PRO 122A ASP 123A ASP 124A PRO 125A GLN 126A ASP 127A ALA 128A VAL 129A VAL 130A ALA 131A ASN 132A GLN 133A TYR 134A LYS 135A GLN 136A ASN 137A PRO 138A GLU 139A MET 140A PHE 141A LYS 142A GLN 143A THR 144A ALA 145A ARG 146A LEU 147A TRP 148A ALA 149A VAL 151A TYR 152A ALA 153A GLY 154A ALA 155A PRO 156A VAL 157A SER 158A SER 159A PRO 160A GLU 161A TYR 162A THR 163A LYS 164A LYS 165A ILE 166A GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ILE 180A VAL 181A ALA 182A LEU 183A SER 184A SER 185A LYS 186A SER 187A TRP 188A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ANIAVQRIKREFKEVLKSEETSKNQIKVDLVDENFTELRGEIAGPPDTPYEGGRYQLEIKIPETYPFNPPKVRFITKIWPNISSVTGAICLDILKDQWAAAMTLRTVLLSLQALLAAAEPDDPQDAVVANQYKQNPEMFKQTARLWAVYAGAPVSSPEYTKKIENLCAMGFDRNAVIVALSSKSWDVTATELLLS -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 140 target and 140 prediction residues TARGET LIGAND AVG COORDINATES: 16.7627 13.3055 -37.8010 PREDICTION LIGAND AVG COORDINATES: -7.4612 26.5312 24.3873 DISTANCE = 68.0376 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: 44 residues out of a possible 36 overlap with TARGET GLY 3B ILE 4B ALA 5B LEU 6B SER 7B ARG 8B ALA 10B GLN 11B GLU 12B ARG 13B TRP 16B ARG 17B LYS 18B ASP 19B PRO 21B TRP 41B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B TRP 103B ARG 104B PRO 105B ALA 106B ILE 107B THR 108B ILE 109B LYS 110B GLN 111B ILE 112B LEU 114B GIALSRAQERWRKDPWDDYPSSWRPAITIKQIL -------------------------------------------------------------------------------- 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 140 common out of 156 LIGAND residues L_RMSD = 73.7694 -------------------------------------------------------------------------------- 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) = 173.7523 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 466 atoms in TARGET INTERFACE 466 atoms in PREDICTION INTERFACE (projected) 171 atoms in TARGET INTERFACE RECEPTOR 171 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1119 atoms in TARGET LIGAND 1119 atoms in PREDICTION LIGAND (projected) 1532 atoms in TARGET RECEPTOR 1532 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 8 residues out of a possible 59 overlap with TARGET GLY 3B ILE 4B ALA 5B LEU 6B SER 7B ARG 8B ALA 10B GLN 11B GLU 12B ARG 13B TRP 16B ARG 17B LYS 18B ASP 19B PRO 21B TRP 41B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B TRP 103B ARG 104B PRO 105B ALA 106B ILE 107B THR 108B ILE 109B LYS 110B GLN 111B ILE 112B LEU 114B ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ARG 176A ALA 178A VAL 179A ILE 180A VAL 190A GLU 191A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SER 2B GIALSRAQERWRKDPWDDYPSSWRPAITIKQILNLCAMGFRAVIVEATELLLSS -------------------------------------------------------------------------------- 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 8 matching residues out of a possible 59 with RMSD of 28.4267 The matching residues are: TARGET SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQILENLCAMGFDRNAVDVTATELLLS PREDICTION SER 2B GLY 3B ILE 4B ALA 5B LEU 6B SER 7B ARG 8B LEU 9B ALA 10B GLN 11B GLU 12B ARG 13B ALA 15B TRP 16B ARG 17B LYS 18B ASP 19B PRO 21B TRP 41B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B TRP 103B ARG 104B PRO 105B ALA 106B ILE 107B THR 108B ILE 109B LYS 110B GLN 111B ILE 112B LEU 114B GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQILENLCAMGFDRNAVDVTATELLLS -------------------------------------------------------------------------------- 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 59 common out of 62 INTERFACE residues I_RMSD = 28.4267 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2818 atoms CALPHA contains 355 atoms BACKBONE contains 1420 atoms LIGAND contains 1119 atoms RECEPTOR contains 1532 atoms INTERFACE contains 466 atoms INTERFACE LIGAND contains 295 atoms INTERFACE RECEPTOR contains 171 atoms TARGET INTERFACE RECEPTOR residues are GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A ENLCAMGFDRNAVDVTATELLLS TARGET INTERFACE LIGAND residues are SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQIL -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 466 atoms in TARGET INTERFACE 466 atoms in PREDICTION INTERFACE (projected) 171 atoms in TARGET INTERFACE RECEPTOR 171 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1119 atoms in TARGET LIGAND 1119 atoms in PREDICTION LIGAND (projected) 1532 atoms in TARGET RECEPTOR 1532 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 59 matching residues out of a possible 59 with RMSD of 27.9125 The matching residues are: TARGET SER 2D GLY 3D ILE 4D ALA 5D LEU 6D SER 7D ARG 8D LEU 9D ALA 10D GLN 11D GLU 12D ARG 13D ALA 15D TRP 16D ARG 17D LYS 18D ASP 19D PRO 21D TRP 41D ASP 66D ASP 67D TYR 68D PRO 69D SER 70D SER 71D TRP 103D ARG 104D PRO 105D ALA 106D ILE 107D THR 108D ILE 109D LYS 110D GLN 111D ILE 112D LEU 114D GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQILENLCAMGFDRNAVDVTATELLLS PREDICTION SER 2B GLY 3B ILE 4B ALA 5B LEU 6B SER 7B ARG 8B LEU 9B ALA 10B GLN 11B GLU 12B ARG 13B ALA 15B TRP 16B ARG 17B LYS 18B ASP 19B PRO 21B TRP 41B ASP 66B ASP 67B TYR 68B PRO 69B SER 70B SER 71B TRP 103B ARG 104B PRO 105B ALA 106B ILE 107B THR 108B ILE 109B LYS 110B GLN 111B ILE 112B LEU 114B GLU 167A ASN 168A LEU 169A CYS 170A ALA 171A MET 172A GLY 173A PHE 174A ASP 175A ARG 176A ASN 177A ALA 178A VAL 179A ASP 189A VAL 190A THR 192A ALA 193A THR 194A GLU 195A LEU 196A LEU 197A LEU 198A SER 199A SGIALSRLAQERAWRKDPWDDYPSSWRPAITIKQILENLCAMGFDRNAVDVTATELLLS -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 59 common out of 62 SIDE-CHAIN residues S_RMSD = 27.9125 -------------------------------------------------------------------------------- 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 = 73.7694 irmsdbb = 28.4267 classification = incorrect