-------------------------------------------------------------------------------- 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 A 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 4592 atoms CALPHA contains 582 atoms BACKBONE contains 2328 atoms LIGAND contains 659 atoms RECEPTOR contains 3933 atoms INTERFACE contains 871 atoms INTERFACE LIGAND contains 348 atoms INTERFACE RECEPTOR contains 523 atoms PREDICTION INTERFACE RECEPTOR residues are HIS 12A ASN 14A THR 31A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A CYS 283A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A PHE 296A GLN 297A GLY 305A GLU 306A CYS 307A PRO 308A LYS 309A ARG 317A MET 318A ALA 319A THR 320A GLY 321A MET 517B ILE 518B ASP 519B GLY 520B TRP 521B TYR 522B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ASN 543B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B LYS 558B MET 559B ASN 560B THR 561B GLN 562B PHE 563B HIS 611B HNTHSVNLLENTKCINSSLPFQGECPKRMATGMIDGWYADQKSTQNAIDGITNKVNSVIEKMNTQFH PREDICTION INTERFACE LIGAND residues are PHE 18C ASP 26C VAL 27C GLU 28C ALA 29C GLU 30C ALA 31C VAL 32C 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 LYS 68C ARG 71C FDVEAEAVQAETESAFDLAMRIMWIYVFAFNRPIPFSHAQKR -------------------------------------------------------------------------------- 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 11A HIS 12A ALA 13A ASN 14A ASN 15A SER 16A ASP 18A VAL 30A THR 31A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A PHE 296A GLU 306A PRO 308A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A ASN 324A TRP 514B THR 515B GLY 516B MET 517B ILE 518B ASP 519B GLY 520B TRP 521B TYR 522B GLY 523B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ASN 543B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B LYS 558B MET 559B ASN 560B THR 561B THR 607B HIS 611B 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 11A HIS 12A ALA 13A ASN 14A ASN 15A SER 16A ASP 18A VAL 30A THR 31A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A PHE 296A GLU 306A PRO 308A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A ASN 324A TRP 514B THR 515B GLY 516B MET 517B ILE 518B ASP 519B GLY 520B TRP 521B TYR 522B GLY 523B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ASN 543B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B LYS 558B MET 559B ASN 560B THR 561B THR 607B HIS 611B 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 5A THR 6A ILE 7A CYS 8A ILE 9A GLY 10A TYR 11A HIS 12A ALA 13A ASN 14A ASN 15A SER 16A THR 17A ASP 18A THR 19A VAL 20A ASP 21A THR 22A VAL 23A LEU 24A GLU 25A LYS 26A ASN 27A VAL 28A THR 29A VAL 30A THR 31A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASP 39A SER 40A HIS 41A ASN 42A GLY 43A LYS 44A LEU 45A CYS 46A LYS 47A LEU 48A LYS 49A GLY 50A ILE 51A ALA 52A PRO 53A LEU 54A GLN 55A LEU 56A GLY 57A LYS 58A CYS 59A ASN 60A ILE 61A ALA 62A GLY 63A TRP 64A LEU 65A LEU 66A GLY 67A ASN 68A PRO 69A GLU 70A CYS 71A ASP 72A LEU 73A LEU 74A LEU 75A THR 76A ALA 77A SER 78A SER 79A TRP 80A SER 81A TYR 82A ILE 83A VAL 84A GLU 85A THR 86A SER 87A ASN 88A SER 89A GLU 90A ASN 91A GLY 92A THR 93A CYS 94A TYR 95A PRO 96A GLY 97A ASP 98A PHE 99A ILE 100A ASP 101A TYR 102A GLU 103A GLU 104A LEU 105A ARG 106A GLU 107A GLN 108A LEU 109A SER 110A SER 111A VAL 112A SER 113A SER 114A PHE 115A GLU 116A LYS 117A PHE 118A GLU 119A ILE 120A PHE 121A PRO 122A LYS 123A THR 124A SER 125A SER 126A TRP 127A PRO 128A ASN 129A HIS 130A GLU 131A THR 132A THR 133A LYS 134A GLY 135A VAL 136A THR 137A ALA 138A ALA 139A CYS 140A SER 141A TYR 142A ALA 143A GLY 144A ALA 145A SER 146A SER 147A PHE 148A TYR 149A ARG 150A ASN 151A LEU 152A LEU 153A TRP 154A LEU 155A THR 156A LYS 157A LYS 158A GLY 159A SER 160A SER 161A TYR 162A PRO 163A LYS 164A LEU 165A SER 166A LYS 167A SER 168A TYR 169A VAL 170A ASN 171A ASN 172A LYS 173A GLY 174A LYS 175A GLU 176A VAL 177A LEU 178A VAL 179A LEU 180A TRP 181A GLY 182A VAL 183A HIS 184A HIS 185A PRO 186A PRO 187A THR 188A GLY 189A THR 190A ASP 191A GLN 192A GLN 193A SER 194A LEU 195A TYR 196A GLN 197A ASN 198A ALA 199A ASP 200A ALA 201A TYR 202A VAL 203A SER 204A VAL 205A GLY 206A SER 207A SER 208A LYS 209A TYR 210A ASN 211A ARG 212A ARG 213A PHE 214A THR 215A PRO 216A GLU 217A ILE 218A ALA 219A ALA 220A ARG 221A PRO 222A LYS 223A VAL 224A ARG 225A ASP 226A GLN 227A ALA 228A GLY 229A ARG 230A MET 231A ASN 232A TYR 233A TYR 234A TRP 235A THR 236A LEU 237A LEU 238A GLU 239A PRO 240A GLY 241A ASP 242A THR 243A ILE 244A THR 245A PHE 246A GLU 247A ALA 248A THR 249A GLY 250A ASN 251A LEU 252A ILE 253A ALA 254A PRO 255A TRP 256A TYR 257A ALA 258A PHE 259A ALA 260A LEU 261A ASN 262A ARG 263A GLY 264A SER 265A GLY 266A SER 267A GLY 268A ILE 269A ILE 270A THR 271A SER 272A ASP 273A ALA 274A PRO 275A VAL 276A HIS 277A ASP 278A CYS 279A ASN 280A THR 281A LYS 282A CYS 283A GLN 284A THR 285A PRO 286A HIS 287A GLY 288A ALA 289A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A PHE 296A GLN 297A ASN 298A ILE 299A HIS 300A PRO 301A VAL 302A THR 303A ILE 304A GLY 305A GLU 306A CYS 307A PRO 308A LYS 309A TYR 310A VAL 311A ARG 312A SER 313A THR 314A LYS 315A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A ARG 323A ASN 324A ILE 325A PRO 326A GLY 501B LEU 502B PHE 503B GLY 504B ALA 505B ILE 506B ALA 507B GLY 508B PHE 509B ILE 510B GLU 511B GLY 512B GLY 513B TRP 514B THR 515B GLY 516B MET 517B ILE 518B ASP 519B GLY 520B TRP 521B TYR 522B GLY 523B TYR 524B HIS 525B HIS 526B GLN 527B ASN 528B GLU 529B GLN 530B GLY 531B SER 532B GLY 533B TYR 534B ALA 535B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ASN 543B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B LYS 558B MET 559B ASN 560B THR 561B GLN 562B PHE 563B THR 564B ALA 565B VAL 566B GLY 567B LYS 568B GLU 569B PHE 570B ASN 571B ASN 572B LEU 573B GLU 574B ARG 575B ARG 576B ILE 577B GLU 578B ASN 579B LEU 580B ASN 581B LYS 582B LYS 583B VAL 584B ASP 585B ASP 586B GLY 587B PHE 588B LEU 589B ASP 590B ILE 591B TRP 592B THR 593B TYR 594B ASN 595B ALA 596B GLU 597B LEU 598B LEU 599B VAL 600B LEU 601B LEU 602B GLU 603B ASN 604B GLU 605B ARG 606B THR 607B LEU 608B ASP 609B PHE 610B HIS 611B ASP 612B SER 613B ASN 614B VAL 615B ARG 616B ASN 617B LEU 618B TYR 619B GLU 620B LYS 621B VAL 622B LYS 623B SER 624B GLN 625B LEU 626B LYS 627B ASN 628B ASN 629B ALA 630B LYS 631B GLU 632B ILE 633B GLY 634B ASN 635B GLY 636B CYS 637B PHE 638B GLU 639B PHE 640B TYR 641B HIS 642B LYS 643B CYS 644B ASP 645B ASP 646B ALA 647B CYS 648B MET 649B GLU 650B SER 651B VAL 652B ARG 653B ASN 654B GLY 655B THR 656B TYR 657B ASP 658B TYR 659B PRO 660B LYS 661B TYR 662B SER 663B GLU 664B GLU 665B SER 666B LYS 667B LEU 668B ASN 669B ARG 670B GLU 671B 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: 46 Number of Clashes: 3 TARGET NATIVE CONTACTS: 49 PREDICTION NO CONTACTS: 46 of which native: 23 and non-native: 23 f(nat) = 0.4694 f(nonnat) = 0.5000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 40 PREDICTION INTERFACE RESIDUES: 42 of which native: 38 and non-native: 4 p(IR) = 0.9500 p(OP) = 0.0952 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 74 PREDICTION INTERFACE RESIDUES: 67 of which native: 60 and non-native: 7 p(IR) = 0.8108 p(OP) = 0.1045 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 5070.60 RECEPTOR ASA: 23886.30 COMPLEX ASA: 27408.00 IA = 1548.90 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET 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 GLU 28C ALA 31C PHE 43C ASP 44C MET 47C MET 50C TRP 51C ILE 52C VAL 54C PHE 55C ASN 58C PRO 60C ILE 61C PRO 62C PHE 63C SER 64C GLN 67C HIS 32A VAL 34A ASN 35A LEU 36A LYS 282A SER 292A SER 293A LEU 294A PRO 295A PRO 308A THR 320A ILE 518B ASP 519B GLY 520B TRP 521B GLN 538B THR 541B GLN 542B ILE 545B ASP 546B ILE 548B THR 549B ASN 550B VAL 552B ASN 553B SER 554B ILE 556B GLU 557B ASN 560B THR 561B EAFDMMWIVFNPIPFSQHVNLKSSLPPTIDGWQTQIDITNVNSIENT 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 4 GLY 1 ALA 1 VAL 3 LEU 2 ILE 6 MET 2 PHE 3 TYR 0 TRP 2 HIS 1 CYS 0 SER 4 THR 4 ASN 5 GLN 3 ASP 3 GLU 2 LYS 1 ARG 0 UNK 0 non-polar 24 (51.1%) polar 16 (34.0%) charged 7 (14.9%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 22 PREDICTION LIGAND INTERFACE RESIDUES: 17 of which native: 15 and non-native: 2 f(IR)_L = 0.6818 f(OP)_L = 0.1176 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 28 PREDICTION RECEPTOR INTERFACE RESIDUES: 30 of which native: 24 and non-native: 6 f(IR)_R = 0.8571 f(OP)_R = 0.2000 -------------------------------------------------------------------------------- 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: 59 residues out of a possible 72 overlap with TARGET HIS 12A ASN 14A THR 31A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A PHE 296A GLU 306A PRO 308A ARG 317A MET 318A ALA 319A THR 320A GLY 321A MET 517B ILE 518B ASP 519B GLY 520B TRP 521B TYR 522B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B LYS 558B MET 559B ASN 560B THR 561B HIS 611B HNTHSVNLLENTKINSSLPFEPRMATGMIDGWYADQKSTQAIDGITNKVNSVIEKMNTH -------------------------------------------------------------------------------- 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) = 0.5648 -------------------------------------------------------------------------------- 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) = 0.7113 -------------------------------------------------------------------------------- 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 0.6902 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 12A ALA 13A ASN 14A ASN 15A SER 16A ASP 18A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A GLU 306A PRO 308A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A GLY 520B TRP 521B TYR 522B GLY 523B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B THR 561B THR 607B HIS 611B HANNSDHSVNLLENTKINSSLPEPLRMATGLGWYGADQKSTQAIDGITNKVNSVIETTH Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.7113 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 12A ALA 13A ASN 14A ASN 15A SER 16A THR 17A ASP 18A THR 19A VAL 20A ASP 21A THR 22A VAL 23A LEU 24A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASP 39A SER 40A HIS 41A ASN 42A GLY 43A LYS 44A LEU 45A LYS 47A LEU 48A GLY 50A ILE 51A ALA 52A GLN 55A LEU 56A GLY 57A LYS 58A ASN 60A ILE 61A ALA 62A GLY 63A TRP 64A LEU 65A LEU 66A GLY 67A ASN 68A PRO 69A GLU 70A ASP 72A LEU 73A LEU 74A LEU 75A THR 76A ALA 77A SER 78A TRP 80A SER 81A TYR 82A ILE 83A VAL 84A GLU 85A THR 86A SER 87A ASN 88A SER 89A GLU 90A ASN 91A THR 93A CYS 94A TYR 95A PRO 96A GLY 97A ASP 98A PHE 99A ILE 100A ASP 101A TYR 102A GLU 103A GLU 104A LEU 105A ARG 106A GLU 107A GLN 108A LEU 109A SER 110A SER 111A VAL 112A SER 113A SER 114A PHE 115A GLU 116A LYS 117A PHE 118A GLU 119A ILE 120A PHE 121A ARG 230A MET 231A ASN 232A TYR 233A TYR 234A TRP 235A THR 236A LEU 237A LEU 238A GLU 239A PRO 240A GLY 241A ASP 242A THR 243A ILE 244A THR 245A PHE 246A GLU 247A ALA 248A THR 249A GLY 250A ASN 251A LEU 252A ILE 253A ALA 254A PRO 255A TRP 256A TYR 257A ALA 258A PHE 259A ALA 260A LEU 261A ASN 262A ARG 263A GLY 264A SER 265A SER 267A GLY 268A ILE 269A ILE 270A THR 271A SER 272A ASP 273A ALA 274A PRO 275A VAL 276A HIS 277A ASP 278A ASN 280A THR 281A LYS 282A CYS 283A GLN 284A THR 285A PRO 286A HIS 287A GLY 288A ALA 289A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A GLN 297A ASN 298A ILE 299A HIS 300A PRO 301A VAL 302A THR 303A ILE 304A GLY 305A GLU 306A CYS 307A PRO 308A LYS 309A TYR 310A VAL 311A ARG 312A SER 313A THR 314A LYS 315A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A GLY 520B TRP 521B TYR 522B GLY 523B TYR 524B HIS 525B HIS 526B GLN 527B ASN 528B GLY 533B TYR 534B ALA 535B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B THR 561B GLN 562B PHE 563B THR 564B ALA 565B VAL 566B GLY 567B LYS 568B GLU 569B PHE 570B ASN 571B ASN 572B LEU 573B GLU 574B ARG 575B ARG 576B ILE 577B GLU 578B ASN 579B LEU 580B ASN 581B LYS 582B LYS 583B VAL 584B ASP 585B ASP 586B GLY 587B PHE 588B LEU 589B ASP 590B ILE 591B TRP 592B THR 593B TYR 594B ASN 595B ALA 596B GLU 597B LEU 598B LEU 599B VAL 600B LEU 601B LEU 602B GLU 603B ASN 604B GLU 605B ARG 606B THR 607B LEU 608B ASP 609B PHE 610B HIS 611B ASP 612B SER 613B ASN 614B VAL 615B ARG 616B ASN 617B LEU 618B TYR 619B GLU 620B LYS 621B VAL 622B LYS 623B SER 624B GLN 625B LEU 626B LYS 627B ASN 628B ASN 629B ALA 630B LYS 631B GLU 632B GLY 636B CYS 637B PHE 638B GLU 639B PHE 640B TYR 641B HIS 642B LYS 643B CYS 644B ASP 645B ASP 646B ALA 647B CYS 648B MET 649B GLU 650B SER 651B VAL 652B ARG 653B ASN 654B GLY 655B THR 656B TYR 657B ASP 658B TYR 659B PRO 660B LYS 661B TYR 662B SER 663B GLU 664B GLU 665B SER 666B LYS 667B LEU 668B ASN 669B ARG 670B 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: 16.5801 -7.6414 9.5894 DISTANCE = 5.3528 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 16 overlap with TARGET GLU 603B LEU 608B ASP 609B ASN 617B LYS 621B VAL 622B LYS 623B ASN 628B ALA 630B LYS 631B ELDNKVKNAK -------------------------------------------------------------------------------- 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 = 5.5395 -------------------------------------------------------------------------------- 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) = 9.6617 -------------------------------------------------------------------------------- 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: 67 residues out of a possible 75 overlap with TARGET GLU 603B LEU 608B ASP 609B ASN 617B LYS 621B VAL 622B LYS 623B ASN 628B ALA 630B LYS 631B ILE 7A ILE 9A TYR 11A HIS 12A LEU 24A GLU 25A ASN 27A VAL 28A THR 29A ASP 226A TYR 233A TYR 234A TRP 235A ILE 244A PHE 246A PRO 255A TRP 256A TYR 257A THR 285A HIS 287A HIS 300A PRO 301A VAL 302A ILE 304A GLY 305A CYS 307A PRO 308A TYR 310A SER 313A THR 314A LYS 315A MET 318A GLY 533B ASP 537B ELDNKVKNAKIIYHLENVTDYYWIFPWYTHHPVIGCPYSTKMGD -------------------------------------------------------------------------------- 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 67 matching residues out of a possible 75 with RMSD of 1.9439 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 12A ALA 13A ASN 14A ASN 15A SER 16A ASP 18A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A GLU 306A PRO 308A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A GLY 520B TRP 521B TYR 522B GLY 523B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B THR 561B THR 607B HIS 611B 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 = 1.9439 -------------------------------------------------------------------------------- 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 2.4496 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 12A ALA 13A ASN 14A ASN 15A SER 16A ASP 18A HIS 32A SER 33A VAL 34A ASN 35A LEU 36A LEU 37A GLU 38A ASN 280A THR 281A LYS 282A ILE 290A ASN 291A SER 292A SER 293A LEU 294A PRO 295A GLU 306A PRO 308A LEU 316A ARG 317A MET 318A ALA 319A THR 320A GLY 321A LEU 322A GLY 520B TRP 521B TYR 522B GLY 523B ALA 536B ASP 537B GLN 538B LYS 539B SER 540B THR 541B GLN 542B ALA 544B ILE 545B ASP 546B GLY 547B ILE 548B THR 549B ASN 550B LYS 551B VAL 552B ASN 553B SER 554B VAL 555B ILE 556B GLU 557B THR 561B THR 607B HIS 611B 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 = 2.4496 -------------------------------------------------------------------------------- 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 = 0.4694 lrmsd = 5.5395 irmsdbb = 1.9439 classification = medium