-------------------------------------------------------------------------------- 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 4544 atoms CALPHA contains 575 atoms BACKBONE contains 2300 atoms LIGAND contains 667 atoms RECEPTOR contains 3877 atoms INTERFACE contains 915 atoms INTERFACE LIGAND contains 340 atoms INTERFACE RECEPTOR contains 575 atoms TARGET INTERFACE RECEPTOR residues are TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ASN 322A TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B THR 107B HIS 111B YHANNSDVTHSVNLLENTKINSSLPFEPLRMATGLNWTGMIDGWYGADQKSTQNAIDGITNKVNSVIEKMNTTH TARGET INTERFACE LIGAND residues are PHE 24C ASP 32C VAL 33C GLU 34C GLU 36C ALA 37C GLU 44C THR 45C GLU 46C SER 47C ALA 48C PHE 49C ASP 50C LEU 51C ALA 52C MET 53C ARG 54C ILE 55C MET 56C TRP 57C ILE 58C TYR 59C VAL 60C PHE 61C ALA 62C PHE 63C ASN 64C ARG 65C PRO 66C ILE 67C PRO 68C PHE 69C PRO 70C HIS 71C ALA 72C GLN 73C LYS 74C ARG 77C LEU 80C GLN 84C FDVEEAETESAFDLAMRIMWIYVFAFNRPIPFPHAQKRLQ -------------------------------------------------------------------------------- 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 C Renamed to : A B C Matching the following chains: LIGAND: Target: C Prediction: C RECEPTOR: Target: A B Prediction: A B Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 T C: DGQQLNRLLLEWIGAWDPFGLGKDAYDVEAEAVLQAVYETESAFDLAMRIMWIYVFAFNRPIPFPHAQKLARRLLELKQAAS P C: -GQQLNRLLLEWIGAWDPFGLGKDAYDVEAEAVLQAVYETESAFDLAMRIMWIYVFAFNRPIPFSHAQKLARRLLELKQAAS RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 T A: ----DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTKGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTDQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRDQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNIP-- P A: ADPGDTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTKGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTDQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRDQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNIPSI 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 11170 T B: GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAIDGITNKVNSVIEKMNTQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEIGNGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNRE-- P B: GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAIDGITNKVNSVIEKMNTQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEIGNGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNREEI Alternative match returns: "ABCABC" -------------------------------------------------------------------------------- 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 C: ..................F.......DVE.EA......ETESAFDLAMRIMWIYVFAFNRPIPFPHAQK..R..L...Q... T C: DGQQLNRLLLEWIGAWDPFGLGKDAYDVEAEAVLQAVYETESAFDLAMRIMWIYVFAFNRPIPFPHAQKLARRLLELKQAAS C C: -GQQLNRLLLEWIGAWDPFGLGKDAYDVEAeaVLQAVYETEsAfdLAmRImwIYvFAFnrPIPFpHaqKLARRLLELKQAA- S C: ...QLNRLLLEWIGAWDPFGLGKDAYDVEAEAVLQAVYET.SAFDLAMRIMWIYVFAFN....................... I A: ......YHANNS.D...........VTHSVNLLE.................................................................................................................................................................................................................................................NTK.......INSSLPF.........E.P.......LRMATGL.N.. T A: DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTKGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTDQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRDQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNIP C A: DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKL-KL-GIAPLQLGK-NIAGWLLGNPE-DLLLTAS-WSYIVETSNSEN-TCYPGDFIDYEELREQLSSVSSFEKFEIF-----------------------------------------------------------------------------------------------------------GRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGS-SGIITSDAPVHD-NTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGL---- S A: .......CIGYHANNSTDTV.......VTVTHSVNLLEDSHNGKLCKL..IAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIF.......................ASSFYRNLLWLTK.......LSKSYVNNKGKEVLVLWGVHHP.............DAYVSVG...YNRRFTPEIAA.....DQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAIN.SLPFQNIHPVTIGECPKYVRSTKLRMATGLRNI... I B: .............WTGMIDGWYG............ADQKSTQNAIDGITNKVNSVIEKMNT.............................................T...H............................................................ T B: GLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAIDGITNKVNSVIEKMNTQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEIGNGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNRE C B: -LFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQ-AIDGITNKVNSVIEKMNTQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEIGNGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNRE S B: ...................GWYGYHHQN....GYAADQKSTQNAIDGITNKVNSVIE...TQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKE...GCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNR... -------------------------------------------------------------------------------- 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 C with TARGET CHAIN C: 98.80 % RECEPTOR 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 4593 atoms CALPHA contains 582 atoms BACKBONE contains 2328 atoms LIGAND contains 659 atoms RECEPTOR contains 3934 atoms INTERFACE contains 838 atoms INTERFACE LIGAND contains 304 atoms INTERFACE RECEPTOR contains 534 atoms PREDICTION INTERFACE RECEPTOR residues are GLY 55A ILE 56A ALA 57A LEU 59A TRP 69A LEU 70A LEU 71A GLY 72A ASN 73A PRO 74A CYS 76A ASP 77A LEU 78A LEU 79A LEU 80A THR 81A ALA 82A SER 83A SER 83A TRP 84A SER 116A SER 117A PHE 118A GLU 119A LYS 120A PHE 121A GLU 122A ILE 123A PHE 124A PRO 125A LYS 125A THR 125A SER 125A SER 126A TRP 127A PRO 128A GLU 131A THR 132A THR 133A LYS 133A VAL 135A TYR 141A ALA 142A SER 145A SER 146A PHE 147A TYR 148A ARG 149A ASN 150A LEU 151A LEU 152A LYS 157A LYS 166A TYR 168A ASN 171A LYS 172A GLY 173A LYS 174A PRO 254A TRP 255A TYR 256A ALA 257A PHE 258A ALA 259A ASN 261A GIALWLLGNPCDLLLTASSWSSFEKFEIFPKTSSWPETTKVYASSFYRNLLKKYNKGKPWYAFAN PREDICTION INTERFACE LIGAND residues are TRP 15C PRO 17C PHE 18C ALA 31C GLN 34C ALA 35C GLU 38C THR 39C GLU 40C SER 41C ALA 42C PHE 43C ASP 44C LEU 45C ALA 46C MET 47C ARG 48C ILE 49C MET 50C TRP 51C ILE 52C TYR 53C VAL 54C PHE 55C ALA 56C PHE 57C ASN 58C ARG 59C PRO 60C ILE 61C PRO 62C PHE 63C SER 64C HIS 65C ALA 66C GLN 67C WPFAQAETESAFDLAMRIMWIYVFAFNRPIPFSHAQ -------------------------------------------------------------------------------- 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 PHE 24C ASP 32C VAL 33C GLU 34C GLU 36C ALA 37C GLU 44C THR 45C GLU 46C SER 47C ALA 48C PHE 49C ASP 50C LEU 51C ALA 52C MET 53C ARG 54C ILE 55C MET 56C TRP 57C ILE 58C TYR 59C VAL 60C PHE 61C ALA 62C PHE 63C ASN 64C ARG 65C PRO 66C ILE 67C PRO 68C PHE 69C PRO 70C HIS 71C ALA 72C GLN 73C LYS 74C ARG 77C LEU 80C GLN 84C TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ASN 322A TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B THR 107B HIS 111B FDVEEAETESAFDLAMRIMWIYVFAFNRPIPFPHAQKRLQYHANNSDVTHSVNLLENTKINSSLPFEPLRMATGLNWTGMIDGWYGADQKSTQNAIDGITNKVNSVIEKMNTTH PROJECTED INTERFACE residues for PREDICTION PHE 18C ASP 26C VAL 27C GLU 28C GLU 30C ALA 31C GLU 38C THR 39C GLU 40C SER 41C ALA 42C PHE 43C ASP 44C LEU 45C ALA 46C MET 47C ARG 48C ILE 49C MET 50C TRP 51C ILE 52C TYR 53C VAL 54C PHE 55C ALA 56C PHE 57C ASN 58C ARG 59C PRO 60C ILE 61C PRO 62C PHE 63C SER 64C HIS 65C ALA 66C GLN 67C LYS 68C ARG 71C LEU 74C GLN 78C TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ASN 322A TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B THR 107B HIS 111B FDVEEAETESAFDLAMRIMWIYVFAFNRPIPFSHAQKRLQYHANNSDVTHSVNLLENTKINSSLPFEPLRMATGLNWTGMIDGWYGADQKSTQNAIDGITNKVNSVIEKMNTTH -------------------------------------------------------------------------------- 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 TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ASN 322A TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B THR 107B HIS 111B YHANNSDVTHSVNLLENTKINSSLPFEPLRMATGLNWTGMIDGWYGADQKSTQNAIDGITNKVNSVIEKMNTTH PROJECTED RECEPTOR INTERFACE residues for PREDICTION TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ASN 322A TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B THR 107B HIS 111B YHANNSDVTHSVNLLENTKINSSLPFEPLRMATGLNWTGMIDGWYGADQKSTQNAIDGITNKVNSVIEKMNTTH -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET GLY 7C GLN 8C GLN 9C LEU 10C ASN 11C ARG 12C LEU 13C LEU 14C LEU 15C GLU 16C TRP 17C ILE 18C GLY 19C ALA 20C TRP 21C ASP 22C PRO 23C PHE 24C GLY 25C LEU 26C GLY 27C LYS 28C ASP 29C ALA 30C TYR 31C ASP 32C VAL 33C GLU 34C ALA 35C GLU 36C ALA 37C VAL 38C LEU 39C GLN 40C ALA 41C VAL 42C TYR 43C GLU 44C THR 45C GLU 46C SER 47C ALA 48C PHE 49C ASP 50C LEU 51C ALA 52C MET 53C ARG 54C ILE 55C MET 56C TRP 57C ILE 58C TYR 59C VAL 60C PHE 61C ALA 62C PHE 63C ASN 64C ARG 65C PRO 66C ILE 67C PRO 68C PHE 69C PRO 70C HIS 71C ALA 72C GLN 73C LYS 74C LEU 75C ALA 76C ARG 77C ARG 78C LEU 79C LEU 80C GLU 81C LEU 82C LYS 83C GLN 84C ALA 85C ALA 86C SER 87C GQQLNRLLLEWIGAWDPFGLGKDAYDVEAEAVLQAVYETESAFDLAMRIMWIYVFAFNRPIPFPHAQKLARRLLELKQAAS PROJECTED LIGAND residues for PREDICTION GLY 1C GLN 2C GLN 3C LEU 4C ASN 5C ARG 6C LEU 7C LEU 8C LEU 9C GLU 10C TRP 11C ILE 12C GLY 13C ALA 14C TRP 15C ASP 16C PRO 17C PHE 18C GLY 19C LEU 20C GLY 21C LYS 22C ASP 23C ALA 24C TYR 25C ASP 26C VAL 27C GLU 28C ALA 29C GLU 30C ALA 31C VAL 32C LEU 33C GLN 34C ALA 35C VAL 36C TYR 37C GLU 38C THR 39C GLU 40C SER 41C ALA 42C PHE 43C ASP 44C LEU 45C ALA 46C MET 47C ARG 48C ILE 49C MET 50C TRP 51C ILE 52C TYR 53C VAL 54C PHE 55C ALA 56C PHE 57C ASN 58C ARG 59C PRO 60C ILE 61C PRO 62C PHE 63C SER 64C HIS 65C ALA 66C GLN 67C LYS 68C LEU 69C ALA 70C ARG 71C ARG 72C LEU 73C LEU 74C GLU 75C LEU 76C LYS 77C GLN 78C ALA 79C ALA 80C SER 81C GQQLNRLLLEWIGAWDPFGLGKDAYDVEAEAVLQAVYETESAFDLAMRIMWIYVFAFNRPIPFSHAQKLARRLLELKQAAS -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ASP 11A THR 12A ILE 13A CYS 14A ILE 15A GLY 16A TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A THR 23A ASP 24A THR 25A VAL 26A ASP 27A THR 28A VAL 29A LEU 30A GLU 31A LYS 32A ASN 33A VAL 34A THR 35A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASP 45A SER 46A HIS 47A ASN 48A GLY 49A LYS 50A LEU 51A CYS 52A LYS 53A LEU 54A LYS 54A GLY 55A ILE 56A ALA 57A PRO 58A LEU 59A GLN 60A LEU 61A GLY 62A LYS 63A CYS 64A ASN 65A ILE 66A ALA 67A GLY 68A TRP 69A LEU 70A LEU 71A GLY 72A ASN 73A PRO 74A GLU 75A CYS 76A ASP 77A LEU 78A LEU 79A LEU 80A THR 81A ALA 82A SER 83A SER 83A TRP 84A SER 85A TYR 86A ILE 87A VAL 88A GLU 89A THR 90A SER 91A ASN 92A SER 93A GLU 94A ASN 95A GLY 95A THR 96A CYS 97A TYR 98A PRO 99A GLY 100A ASP 101A PHE 102A ILE 103A ASP 104A TYR 105A GLU 106A GLU 107A LEU 108A ARG 109A GLU 110A GLN 111A LEU 112A SER 113A SER 114A VAL 115A SER 116A SER 117A PHE 118A GLU 119A LYS 120A PHE 121A GLU 122A ILE 123A PHE 124A PRO 125A LYS 125A THR 125A SER 125A SER 126A TRP 127A PRO 128A ASN 129A HIS 130A GLU 131A THR 132A THR 133A LYS 133A GLY 134A VAL 135A THR 136A ALA 137A ALA 138A CYS 139A SER 140A TYR 141A ALA 142A GLY 143A ALA 144A SER 145A SER 146A PHE 147A TYR 148A ARG 149A ASN 150A LEU 151A LEU 152A TRP 153A LEU 154A THR 155A LYS 156A LYS 157A GLY 158A SER 159A SER 160A TYR 161A PRO 162A LYS 163A LEU 164A SER 165A LYS 166A SER 167A TYR 168A VAL 169A ASN 170A ASN 171A LYS 172A GLY 173A LYS 174A GLU 175A VAL 176A LEU 177A VAL 178A LEU 179A TRP 180A GLY 181A VAL 182A HIS 183A HIS 184A PRO 185A PRO 186A THR 187A GLY 188A THR 189A ASP 190A GLN 191A GLN 192A SER 193A LEU 194A TYR 195A GLN 196A ASN 197A ALA 198A ASP 199A ALA 200A TYR 201A VAL 202A SER 203A VAL 204A GLY 205A SER 206A SER 207A LYS 208A TYR 209A ASN 210A ARG 211A ARG 212A PHE 213A THR 214A PRO 215A GLU 216A ILE 217A ALA 218A ALA 219A ARG 220A PRO 221A LYS 222A VAL 223A ARG 224A ASP 225A GLN 226A ALA 227A GLY 228A ARG 229A MET 230A ASN 231A TYR 232A TYR 233A TRP 234A THR 235A LEU 236A LEU 237A GLU 238A PRO 239A GLY 240A ASP 241A THR 242A ILE 243A THR 244A PHE 245A GLU 246A ALA 247A THR 248A GLY 249A ASN 250A LEU 251A ILE 252A ALA 253A PRO 254A TRP 255A TYR 256A ALA 257A PHE 258A ALA 259A LEU 260A ASN 261A ARG 262A GLY 263A SER 264A GLY 264A SER 265A GLY 266A ILE 267A ILE 268A THR 269A SER 270A ASP 271A ALA 272A PRO 273A VAL 274A HIS 275A ASP 276A CYS 277A ASN 278A THR 279A LYS 280A CYS 281A GLN 282A THR 283A PRO 284A HIS 285A GLY 286A ALA 287A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLN 295A ASN 296A ILE 297A HIS 298A PRO 299A VAL 300A THR 301A ILE 302A GLY 303A GLU 304A CYS 305A PRO 306A LYS 307A TYR 308A VAL 309A ARG 310A SER 311A THR 312A LYS 313A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ARG 321A ASN 322A ILE 323A PRO 324A GLY 1B LEU 2B PHE 3B GLY 4B ALA 5B ILE 6B ALA 7B GLY 8B PHE 9B ILE 10B GLU 11B GLY 12B GLY 13B TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B TYR 24B HIS 25B HIS 26B GLN 27B ASN 28B GLU 29B GLN 30B GLY 31B SER 32B GLY 33B TYR 34B ALA 35B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B GLN 62B PHE 63B THR 64B ALA 65B VAL 66B GLY 67B LYS 68B GLU 69B PHE 70B ASN 71B ASN 72B LEU 73B GLU 74B ARG 75B ARG 76B ILE 77B GLU 78B ASN 79B LEU 80B ASN 81B LYS 82B LYS 83B VAL 84B ASP 85B ASP 86B GLY 87B PHE 88B LEU 89B ASP 90B ILE 91B TRP 92B THR 93B TYR 94B ASN 95B ALA 96B GLU 97B LEU 98B LEU 99B VAL 100B LEU 101B LEU 102B GLU 103B ASN 104B GLU 105B ARG 106B THR 107B LEU 108B ASP 109B PHE 110B HIS 111B ASP 112B SER 113B ASN 114B VAL 115B ARG 116B ASN 117B LEU 118B TYR 119B GLU 120B LYS 121B VAL 122B LYS 123B SER 124B GLN 125B LEU 126B LYS 127B ASN 128B ASN 129B ALA 130B LYS 131B GLU 132B ILE 133B GLY 134B ASN 135B GLY 136B CYS 137B PHE 138B GLU 139B PHE 140B TYR 141B HIS 142B LYS 143B CYS 144B ASP 145B ASP 146B ALA 147B CYS 148B MET 149B GLU 150B SER 151B VAL 152B ARG 153B ASN 154B GLY 155B THR 156B TYR 157B ASP 158B TYR 159B PRO 160B LYS 161B TYR 162B SER 163B GLU 164B GLU 165B SER 166B LYS 167B LEU 168B ASN 169B ARG 170B GLU 171B DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTKGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTDQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRDQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNIPGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAIDGITNKVNSVIEKMNTQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEIGNGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNRE PROJECTED RECEPTOR residues for PREDICTION ASP 11A THR 12A ILE 13A CYS 14A ILE 15A GLY 16A TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A THR 23A ASP 24A THR 25A VAL 26A ASP 27A THR 28A VAL 29A LEU 30A GLU 31A LYS 32A ASN 33A VAL 34A THR 35A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASP 45A SER 46A HIS 47A ASN 48A GLY 49A LYS 50A LEU 51A CYS 52A LYS 53A LEU 54A LYS 54A GLY 55A ILE 56A ALA 57A PRO 58A LEU 59A GLN 60A LEU 61A GLY 62A LYS 63A CYS 64A ASN 65A ILE 66A ALA 67A GLY 68A TRP 69A LEU 70A LEU 71A GLY 72A ASN 73A PRO 74A GLU 75A CYS 76A ASP 77A LEU 78A LEU 79A LEU 80A THR 81A ALA 82A SER 83A SER 83A TRP 84A SER 85A TYR 86A ILE 87A VAL 88A GLU 89A THR 90A SER 91A ASN 92A SER 93A GLU 94A ASN 95A GLY 95A THR 96A CYS 97A TYR 98A PRO 99A GLY 100A ASP 101A PHE 102A ILE 103A ASP 104A TYR 105A GLU 106A GLU 107A LEU 108A ARG 109A GLU 110A GLN 111A LEU 112A SER 113A SER 114A VAL 115A SER 116A SER 117A PHE 118A GLU 119A LYS 120A PHE 121A GLU 122A ILE 123A PHE 124A PRO 125A LYS 125A THR 125A SER 125A SER 126A TRP 127A PRO 128A ASN 129A HIS 130A GLU 131A THR 132A THR 133A LYS 133A GLY 134A VAL 135A THR 136A ALA 137A ALA 138A CYS 139A SER 140A TYR 141A ALA 142A GLY 143A ALA 144A SER 145A SER 146A PHE 147A TYR 148A ARG 149A ASN 150A LEU 151A LEU 152A TRP 153A LEU 154A THR 155A LYS 156A LYS 157A GLY 158A SER 159A SER 160A TYR 161A PRO 162A LYS 163A LEU 164A SER 165A LYS 166A SER 167A TYR 168A VAL 169A ASN 170A ASN 171A LYS 172A GLY 173A LYS 174A GLU 175A VAL 176A LEU 177A VAL 178A LEU 179A TRP 180A GLY 181A VAL 182A HIS 183A HIS 184A PRO 185A PRO 186A THR 187A GLY 188A THR 189A ASP 190A GLN 191A GLN 192A SER 193A LEU 194A TYR 195A GLN 196A ASN 197A ALA 198A ASP 199A ALA 200A TYR 201A VAL 202A SER 203A VAL 204A GLY 205A SER 206A SER 207A LYS 208A TYR 209A ASN 210A ARG 211A ARG 212A PHE 213A THR 214A PRO 215A GLU 216A ILE 217A ALA 218A ALA 219A ARG 220A PRO 221A LYS 222A VAL 223A ARG 224A ASP 225A GLN 226A ALA 227A GLY 228A ARG 229A MET 230A ASN 231A TYR 232A TYR 233A TRP 234A THR 235A LEU 236A LEU 237A GLU 238A PRO 239A GLY 240A ASP 241A THR 242A ILE 243A THR 244A PHE 245A GLU 246A ALA 247A THR 248A GLY 249A ASN 250A LEU 251A ILE 252A ALA 253A PRO 254A TRP 255A TYR 256A ALA 257A PHE 258A ALA 259A LEU 260A ASN 261A ARG 262A GLY 263A SER 264A GLY 264A SER 265A GLY 266A ILE 267A ILE 268A THR 269A SER 270A ASP 271A ALA 272A PRO 273A VAL 274A HIS 275A ASP 276A CYS 277A ASN 278A THR 279A LYS 280A CYS 281A GLN 282A THR 283A PRO 284A HIS 285A GLY 286A ALA 287A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLN 295A ASN 296A ILE 297A HIS 298A PRO 299A VAL 300A THR 301A ILE 302A GLY 303A GLU 304A CYS 305A PRO 306A LYS 307A TYR 308A VAL 309A ARG 310A SER 311A THR 312A LYS 313A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A ARG 321A ASN 322A ILE 323A PRO 324A GLY 1B LEU 2B PHE 3B GLY 4B ALA 5B ILE 6B ALA 7B GLY 8B PHE 9B ILE 10B GLU 11B GLY 12B GLY 13B TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B TYR 24B HIS 25B HIS 26B GLN 27B ASN 28B GLU 29B GLN 30B GLY 31B SER 32B GLY 33B TYR 34B ALA 35B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B GLN 62B PHE 63B THR 64B ALA 65B VAL 66B GLY 67B LYS 68B GLU 69B PHE 70B ASN 71B ASN 72B LEU 73B GLU 74B ARG 75B ARG 76B ILE 77B GLU 78B ASN 79B LEU 80B ASN 81B LYS 82B LYS 83B VAL 84B ASP 85B ASP 86B GLY 87B PHE 88B LEU 89B ASP 90B ILE 91B TRP 92B THR 93B TYR 94B ASN 95B ALA 96B GLU 97B LEU 98B LEU 99B VAL 100B LEU 101B LEU 102B GLU 103B ASN 104B GLU 105B ARG 106B THR 107B LEU 108B ASP 109B PHE 110B HIS 111B ASP 112B SER 113B ASN 114B VAL 115B ARG 116B ASN 117B LEU 118B TYR 119B GLU 120B LYS 121B VAL 122B LYS 123B SER 124B GLN 125B LEU 126B LYS 127B ASN 128B ASN 129B ALA 130B LYS 131B GLU 132B ILE 133B GLY 134B ASN 135B GLY 136B CYS 137B PHE 138B GLU 139B PHE 140B TYR 141B HIS 142B LYS 143B CYS 144B ASP 145B ASP 146B ALA 147B CYS 148B MET 149B GLU 150B SER 151B VAL 152B ARG 153B ASN 154B GLY 155B THR 156B TYR 157B ASP 158B TYR 159B PRO 160B LYS 161B TYR 162B SER 163B GLU 164B GLU 165B SER 166B LYS 167B LEU 168B ASN 169B ARG 170B GLU 171B DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTKGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTDQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRDQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNIPGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAIDGITNKVNSVIEKMNTQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEIGNGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNRE -------------------------------------------------------------------------------- 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: 43 Number of Clashes: 4 TARGET NATIVE CONTACTS: 49 PREDICTION NO CONTACTS: 43 of which native: 0 and non-native: 43 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 40 PREDICTION INTERFACE RESIDUES: 36 of which native: 32 and non-native: 4 p(IR) = 0.8000 p(OP) = 0.1111 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 74 PREDICTION INTERFACE RESIDUES: 65 of which native: 0 and non-native: 65 p(IR) = 0.0000 p(OP) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 5098.30 RECEPTOR ASA: 23860.00 COMPLEX ASA: 27534.10 IA = 1424.20 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 VAL 33C SER 47C ALA 48C PHE 49C ASP 50C MET 53C ARG 54C MET 56C TRP 57C ILE 58C VAL 60C PHE 61C ALA 62C ASN 64C ARG 65C PRO 66C ILE 67C PRO 68C PHE 69C PRO 70C GLN 73C ARG 77C HIS 18A ASN 20A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A ASN 289A SER 291A LEU 292A PRO 293A THR 318A ILE 18B ASP 19B GLY 20B TRP 21B GLN 38B THR 41B GLN 42B ILE 45B ASP 46B ILE 48B THR 49B ASN 50B VAL 52B ASN 53B ILE 56B GLU 57B VSAFDMRMWIVFANRPIPFPQRHNHSVNLNSLPTIDGWQTQIDITNVNIE PREDICTION SER 41C PHE 43C ASP 44C MET 47C ARG 48C MET 50C TRP 51C VAL 54C PHE 55C ASN 58C ARG 59C PRO 60C ILE 61C PRO 62C PHE 63C SER 64C GLN 67C ASP 77A LEU 79A LEU 80A THR 81A ALA 82A SER 83A PHE 118A GLU 119A LYS 120A PHE 121A GLU 122A PRO 125A TYR 141A ARG 149A LYS 172A TRP 255A TYR 256A PHE 258A SFDMRMWVFNRPIPFSQDLLTASFEKFEPYRKWYF TARGET residue composition PRO 4 GLY 1 ALA 2 VAL 4 LEU 2 ILE 6 MET 2 PHE 3 TYR 0 TRP 2 HIS 2 CYS 0 SER 3 THR 3 ASN 6 GLN 3 ASP 3 GLU 1 LYS 0 ARG 3 UNK 0 non-polar 26 (52.0%) polar 15 (30.0%) charged 9 (18.0%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 3 GLY 0 ALA 1 VAL 1 LEU 2 ILE 1 MET 2 PHE 6 TYR 2 TRP 2 HIS 0 CYS 0 SER 3 THR 1 ASN 1 GLN 1 ASP 2 GLU 2 LYS 2 ARG 3 UNK 0 non-polar 18 (51.4%) polar 8 (22.9%) charged 9 (25.7%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 22 PREDICTION LIGAND INTERFACE RESIDUES: 17 of which native: 17 and non-native: 0 f(IR)_L = 0.7727 f(OP)_L = 0.0000 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 28 PREDICTION RECEPTOR INTERFACE RESIDUES: 18 of which native: 0 and non-native: 18 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 4544 atoms CALPHA contains 575 atoms BACKBONE contains 2300 atoms LIGAND contains 537 atoms RECEPTOR contains 2944 atoms INTERFACE contains 783 atoms INTERFACE LIGAND contains 224 atoms INTERFACE RECEPTOR contains 559 atoms TARGET INTERFACE RECEPTOR residues are TYR 17A HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A VAL 36A THR 37A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A PHE 294A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A TRP 14B THR 15B GLY 16B MET 17B ILE 18B ASP 19B GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B THR 61B THR 107B HIS 111B YHANNSDVTHSVNLLENTKINSSLPFEPLRMATGLWTGMIDGWYGADQKSTQAIDGITNKVNSVIEKMNTTH TARGET INTERFACE LIGAND residues are PHE 24C ASP 32C VAL 33C GLU 34C GLU 44C THR 45C GLU 46C ALA 48C LEU 51C ALA 52C ARG 54C ILE 55C ILE 58C TYR 59C PHE 61C ALA 62C PHE 63C PRO 66C ILE 67C PRO 68C PHE 69C HIS 71C LYS 74C ARG 77C LEU 80C GLN 84C FDVEETEALARIIYFAFPIPFHKRLQ -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 783 atoms in TARGET INTERFACE 783 atoms in PREDICTION INTERFACE (projected) 559 atoms in TARGET INTERFACE RECEPTOR 559 atoms in PREDICTION INTERFACE RECEPTOR (projected) 367 atoms in TARGET LIGAND 367 atoms in PREDICTION LIGAND (projected) 2595 atoms in TARGET RECEPTOR 2595 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 72 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 45 common out of 82 LIGAND residues M_RMSD(L) = 0.4331 -------------------------------------------------------------------------------- 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 325 common out of 493 RECEPTOR residues M_RMSD(R) = 0.5123 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 4544 atoms CALPHA contains 575 atoms BACKBONE contains 2300 atoms LIGAND contains 367 atoms RECEPTOR contains 1916 atoms INTERFACE contains 475 atoms INTERFACE LIGAND contains 135 atoms INTERFACE RECEPTOR contains 340 atoms TARGET INTERFACE LIGAND residues are PHE 24C ASP 32C VAL 33C GLU 34C GLU 44C THR 45C ALA 48C LEU 51C ALA 52C ARG 54C ILE 55C ILE 58C TYR 59C PHE 61C ALA 62C PHE 63C FDVEETALARIIYFAF TARGET INTERFACE RECEPTOR residues are HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B HANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 583 atoms in TARGET INTERFACE 583 atoms in PREDICTION INTERFACE (projected) 448 atoms in TARGET INTERFACE RECEPTOR 448 atoms in PREDICTION INTERFACE RECEPTOR (projected) 367 atoms in TARGET LIGAND 367 atoms in PREDICTION LIGAND (projected) 2595 atoms in TARGET RECEPTOR 2595 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 59 matching residues out of a possible 74 with RMSD of 0.4194 The matching residues are: TARGET HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B HANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH PREDICTION HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B HANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.5123 The matching residues are: TARGET HIS 18A ALA 19A ASN 20A ASN 21A SER 22A THR 23A ASP 24A THR 25A VAL 26A ASP 27A THR 28A VAL 29A LEU 30A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASP 45A SER 46A HIS 47A ASN 48A GLY 49A LYS 50A LEU 51A LYS 53A LEU 54A GLY 55A ILE 56A ALA 57A GLN 60A LEU 61A GLY 62A LYS 63A ASN 65A ILE 66A ALA 67A GLY 68A TRP 69A LEU 70A LEU 71A GLY 72A ASN 73A PRO 74A GLU 75A ASP 77A LEU 78A LEU 79A LEU 80A THR 81A ALA 82A SER 83A TRP 84A SER 85A TYR 86A ILE 87A VAL 88A GLU 89A THR 90A SER 91A ASN 92A SER 93A GLU 94A ASN 95A THR 96A CYS 97A TYR 98A PRO 99A GLY 100A ASP 101A PHE 102A ILE 103A ASP 104A TYR 105A GLU 106A GLU 107A LEU 108A ARG 109A GLU 110A GLN 111A LEU 112A SER 113A SER 114A VAL 115A SER 116A SER 117A PHE 118A GLU 119A LYS 120A PHE 121A GLU 122A ILE 123A PHE 124A ARG 229A MET 230A ASN 231A TYR 232A TYR 233A TRP 234A THR 235A LEU 236A LEU 237A GLU 238A PRO 239A GLY 240A ASP 241A THR 242A ILE 243A THR 244A PHE 245A GLU 246A ALA 247A THR 248A GLY 249A ASN 250A LEU 251A ILE 252A ALA 253A PRO 254A TRP 255A TYR 256A ALA 257A PHE 258A ALA 259A LEU 260A ASN 261A ARG 262A GLY 263A SER 264A SER 265A GLY 266A ILE 267A ILE 268A THR 269A SER 270A ASP 271A ALA 272A PRO 273A VAL 274A HIS 275A ASP 276A ASN 278A THR 279A LYS 280A CYS 281A GLN 282A THR 283A PRO 284A HIS 285A GLY 286A ALA 287A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLN 295A ASN 296A ILE 297A HIS 298A PRO 299A VAL 300A THR 301A ILE 302A GLY 303A GLU 304A CYS 305A PRO 306A LYS 307A TYR 308A VAL 309A ARG 310A SER 311A THR 312A LYS 313A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B TYR 24B HIS 25B HIS 26B GLN 27B ASN 28B GLY 33B TYR 34B ALA 35B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B GLN 62B PHE 63B THR 64B ALA 65B VAL 66B GLY 67B LYS 68B GLU 69B PHE 70B ASN 71B ASN 72B LEU 73B GLU 74B ARG 75B ARG 76B ILE 77B GLU 78B ASN 79B LEU 80B ASN 81B LYS 82B LYS 83B VAL 84B ASP 85B ASP 86B GLY 87B PHE 88B LEU 89B ASP 90B ILE 91B TRP 92B THR 93B TYR 94B ASN 95B ALA 96B GLU 97B LEU 98B LEU 99B VAL 100B LEU 101B LEU 102B GLU 103B ASN 104B GLU 105B ARG 106B THR 107B LEU 108B ASP 109B PHE 110B HIS 111B ASP 112B SER 113B ASN 114B VAL 115B ARG 116B ASN 117B LEU 118B TYR 119B GLU 120B LYS 121B VAL 122B LYS 123B SER 124B GLN 125B LEU 126B LYS 127B ASN 128B ASN 129B ALA 130B LYS 131B GLU 132B GLY 136B CYS 137B PHE 138B GLU 139B PHE 140B TYR 141B HIS 142B LYS 143B CYS 144B ASP 145B ASP 146B ALA 147B CYS 148B MET 149B GLU 150B SER 151B VAL 152B ARG 153B ASN 154B GLY 155B THR 156B TYR 157B ASP 158B TYR 159B PRO 160B LYS 161B TYR 162B SER 163B GLU 164B GLU 165B SER 166B LYS 167B LEU 168B ASN 169B ARG 170B HANNSTDTVDTVLHSVNLLEDSHNGKLKLGIAQLGKNIAGWLLGNPEDLLLTASWSYIVETSNSENTCYPGDFIDYEELREQLSSVSSFEKFEIFRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSSGIITSDAPVHDNTKCQTPHGAINSSLPQNIHPVTIGECPKYVRSTKLRMATGLGWYGYHHQNGYAADQKSTQAIDGITNKVNSVIETQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNR PREDICTION HIS 18A ALA 19A ASN 20A ASN 21A SER 22A THR 23A ASP 24A THR 25A VAL 26A ASP 27A THR 28A VAL 29A LEU 30A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASP 45A SER 46A HIS 47A ASN 48A GLY 49A LYS 50A LEU 51A LYS 53A LEU 54A GLY 55A ILE 56A ALA 57A GLN 60A LEU 61A GLY 62A LYS 63A ASN 65A ILE 66A ALA 67A GLY 68A TRP 69A LEU 70A LEU 71A GLY 72A ASN 73A PRO 74A GLU 75A ASP 77A LEU 78A LEU 79A LEU 80A THR 81A ALA 82A SER 83A TRP 84A SER 85A TYR 86A ILE 87A VAL 88A GLU 89A THR 90A SER 91A ASN 92A SER 93A GLU 94A ASN 95A THR 96A CYS 97A TYR 98A PRO 99A GLY 100A ASP 101A PHE 102A ILE 103A ASP 104A TYR 105A GLU 106A GLU 107A LEU 108A ARG 109A GLU 110A GLN 111A LEU 112A SER 113A SER 114A VAL 115A SER 116A SER 117A PHE 118A GLU 119A LYS 120A PHE 121A GLU 122A ILE 123A PHE 124A ARG 229A MET 230A ASN 231A TYR 232A TYR 233A TRP 234A THR 235A LEU 236A LEU 237A GLU 238A PRO 239A GLY 240A ASP 241A THR 242A ILE 243A THR 244A PHE 245A GLU 246A ALA 247A THR 248A GLY 249A ASN 250A LEU 251A ILE 252A ALA 253A PRO 254A TRP 255A TYR 256A ALA 257A PHE 258A ALA 259A LEU 260A ASN 261A ARG 262A GLY 263A SER 264A SER 265A GLY 266A ILE 267A ILE 268A THR 269A SER 270A ASP 271A ALA 272A PRO 273A VAL 274A HIS 275A ASP 276A ASN 278A THR 279A LYS 280A CYS 281A GLN 282A THR 283A PRO 284A HIS 285A GLY 286A ALA 287A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLN 295A ASN 296A ILE 297A HIS 298A PRO 299A VAL 300A THR 301A ILE 302A GLY 303A GLU 304A CYS 305A PRO 306A LYS 307A TYR 308A VAL 309A ARG 310A SER 311A THR 312A LYS 313A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B TYR 24B HIS 25B HIS 26B GLN 27B ASN 28B GLY 33B TYR 34B ALA 35B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B GLN 62B PHE 63B THR 64B ALA 65B VAL 66B GLY 67B LYS 68B GLU 69B PHE 70B ASN 71B ASN 72B LEU 73B GLU 74B ARG 75B ARG 76B ILE 77B GLU 78B ASN 79B LEU 80B ASN 81B LYS 82B LYS 83B VAL 84B ASP 85B ASP 86B GLY 87B PHE 88B LEU 89B ASP 90B ILE 91B TRP 92B THR 93B TYR 94B ASN 95B ALA 96B GLU 97B LEU 98B LEU 99B VAL 100B LEU 101B LEU 102B GLU 103B ASN 104B GLU 105B ARG 106B THR 107B LEU 108B ASP 109B PHE 110B HIS 111B ASP 112B SER 113B ASN 114B VAL 115B ARG 116B ASN 117B LEU 118B TYR 119B GLU 120B LYS 121B VAL 122B LYS 123B SER 124B GLN 125B LEU 126B LYS 127B ASN 128B ASN 129B ALA 130B LYS 131B GLU 132B GLY 136B CYS 137B PHE 138B GLU 139B PHE 140B TYR 141B HIS 142B LYS 143B CYS 144B ASP 145B ASP 146B ALA 147B CYS 148B MET 149B GLU 150B SER 151B VAL 152B ARG 153B ASN 154B GLY 155B THR 156B TYR 157B ASP 158B TYR 159B PRO 160B LYS 161B TYR 162B SER 163B GLU 164B GLU 165B SER 166B LYS 167B LEU 168B ASN 169B ARG 170B HANNSTDTVDTVLHSVNLLEDSHNGKLKLGIAQLGKNIAGWLLGNPEDLLLTASWSYIVETSNSENTCYPGDFIDYEELREQLSSVSSFEKFEIFRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSSGIITSDAPVHDNTKCQTPHGAINSSLPQNIHPVTIGECPKYVRSTKLRMATGLGWYGYHHQNGYAADQKSTQAIDGITNKVNSVIETQFTAVGKEFNNLERRIENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVRNLYEKVKSQLKNNAKEGCFEFYHKCDDACMESVRNGTYDYPKYSEESKLNR -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 45 target and 45 prediction residues TARGET LIGAND AVG COORDINATES: 17.6786 -2.8690 11.7504 PREDICTION LIGAND AVG COORDINATES: 31.4306 -2.0489 -37.9216 DISTANCE = 51.5471 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: 17 residues out of a possible 16 overlap with TARGET LEU 20C GLU 28C ALA 29C GLU 30C GLU 40C SER 41C ASP 44C MET 47C ARG 48C ILE 49C TRP 51C TYR 53C VAL 54C PHE 57C ASN 58C LEAEESDMRIWYVFN -------------------------------------------------------------------------------- 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 45 common out of 82 LIGAND residues L_RMSD = 52.0752 -------------------------------------------------------------------------------- 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) = 53.1279 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 583 atoms in TARGET INTERFACE 583 atoms in PREDICTION INTERFACE (projected) 448 atoms in TARGET INTERFACE RECEPTOR 448 atoms in PREDICTION INTERFACE RECEPTOR (projected) 367 atoms in TARGET LIGAND 367 atoms in PREDICTION LIGAND (projected) 2595 atoms in TARGET RECEPTOR 2595 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 13 residues out of a possible 75 overlap with TARGET LEU 20C GLU 28C ALA 29C GLU 30C GLU 40C SER 41C ASP 44C MET 47C ARG 48C ILE 49C TRP 51C TYR 53C VAL 54C PHE 57C ASN 58C ILE 15A GLY 16A TYR 17A HIS 18A ASN 20A VAL 34A VAL 36A THR 37A HIS 38A VAL 40A ASN 41A HIS 275A ASP 276A PRO 284A HIS 285A GLY 286A ALA 287A ILE 288A ASN 289A VAL 300A ILE 302A ARG 310A THR 312A LYS 313A LEU 314A ARG 315A MET 316A TYR 22B GLY 23B TYR 24B HIS 26B LYS 39B SER 40B THR 41B GLN 42B ASN 43B ALA 44B ILE 45B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B LYS 58B MET 59B ASN 60B PHE 63B PHE 110B ASN 114B LEAEESDMRIWYVFNIGYHNVVTHVNHDPHGAINVIRTKLRMYGYHKSTQNAIITNKVNSVIEKMNFFN -------------------------------------------------------------------------------- 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 13 matching residues out of a possible 75 with RMSD of 21.0401 The matching residues are: TARGET PHE 24C ASP 32C VAL 33C GLU 34C GLU 44C THR 45C ALA 48C LEU 51C ALA 52C ARG 54C ILE 55C ILE 58C TYR 59C PHE 61C ALA 62C PHE 63C HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B FDVEETALARIIYFAFHANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH PREDICTION PHE 18C ASP 26C VAL 27C GLU 28C GLU 38C THR 39C ALA 42C LEU 45C ALA 46C ARG 48C ILE 49C ILE 52C TYR 53C PHE 55C ALA 56C PHE 57C HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B FDVEETALARIIYFAFHANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH -------------------------------------------------------------------------------- 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 75 common out of 114 INTERFACE residues I_RMSD = 21.0401 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 4544 atoms CALPHA contains 575 atoms BACKBONE contains 2300 atoms LIGAND contains 367 atoms RECEPTOR contains 1916 atoms INTERFACE contains 475 atoms INTERFACE LIGAND contains 135 atoms INTERFACE RECEPTOR contains 340 atoms TARGET INTERFACE RECEPTOR residues are HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B HANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH TARGET INTERFACE LIGAND residues are PHE 24C ASP 32C VAL 33C GLU 34C GLU 44C THR 45C ALA 48C LEU 51C ALA 52C ARG 54C ILE 55C ILE 58C TYR 59C PHE 61C ALA 62C PHE 63C FDVEETALARIIYFAF -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 583 atoms in TARGET INTERFACE 583 atoms in PREDICTION INTERFACE (projected) 448 atoms in TARGET INTERFACE RECEPTOR 448 atoms in PREDICTION INTERFACE RECEPTOR (projected) 367 atoms in TARGET LIGAND 367 atoms in PREDICTION LIGAND (projected) 2595 atoms in TARGET RECEPTOR 2595 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 75 matching residues out of a possible 75 with RMSD of 22.3350 The matching residues are: TARGET PHE 24C ASP 32C VAL 33C GLU 34C GLU 44C THR 45C ALA 48C LEU 51C ALA 52C ARG 54C ILE 55C ILE 58C TYR 59C PHE 61C ALA 62C PHE 63C HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B FDVEETALARIIYFAFHANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH PREDICTION PHE 18C ASP 26C VAL 27C GLU 28C GLU 38C THR 39C ALA 42C LEU 45C ALA 46C ARG 48C ILE 49C ILE 52C TYR 53C PHE 55C ALA 56C PHE 57C HIS 18A ALA 19A ASN 20A ASN 21A SER 22A ASP 24A HIS 38A SER 39A VAL 40A ASN 41A LEU 42A LEU 43A GLU 44A ASN 278A THR 279A LYS 280A ILE 288A ASN 289A SER 290A SER 291A LEU 292A PRO 293A GLU 304A PRO 306A LEU 314A ARG 315A MET 316A ALA 317A THR 318A GLY 319A LEU 320A GLY 20B TRP 21B TYR 22B GLY 23B ALA 36B ASP 37B GLN 38B LYS 39B SER 40B THR 41B GLN 42B ALA 44B ILE 45B ASP 46B GLY 47B ILE 48B THR 49B ASN 50B LYS 51B VAL 52B ASN 53B SER 54B VAL 55B ILE 56B GLU 57B THR 61B THR 107B HIS 111B FDVEETALARIIYFAFHANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 75 common out of 114 SIDE-CHAIN residues S_RMSD = 22.3350 -------------------------------------------------------------------------------- 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 = 52.0752 irmsdbb = 21.0401 classification = incorrect