-------------------------------------------------------------------------------- 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 3663 atoms CALPHA contains 462 atoms BACKBONE contains 1848 atoms LIGAND contains 760 atoms RECEPTOR contains 2903 atoms INTERFACE contains 797 atoms INTERFACE LIGAND contains 334 atoms INTERFACE RECEPTOR contains 463 atoms TARGET INTERFACE RECEPTOR residues are ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C LYS 272C TRP 274C ASP 287C PRO 288C LEU 289C INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIYKWDPL TARGET INTERFACE LIGAND residues are PHE 449A LEU 450A VAL 451A ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A FLVNLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRL -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B Renamed to : A B Matching the following chains: LIGAND: Target: A Prediction: B RECEPTOR: Target: C Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 T A: CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP P B: CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 T C: HHSSGRENLYFQGMAKERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNR----EPKAVMKIEHLNATFQPAKIGHPHGLQVTYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEK--FRKRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLHGFP-------WPHGITIVTPDRKFLFACETESDQREWVAAFQKAVDRPMLPQEYAVEAHF P A: -------NLYFQG--KERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNRNDAKEPKAVMKIEHLNATFQPAKIGHPHGLQVTYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEKTGFRKRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLHGFPPSTQGHHWPHGITIVTPDRKFLFACETESDQREWVAAFQKAVDRPM----------- Alternative match returns: "ACBA" -------------------------------------------------------------------------------- C O N S E R V A T I O N o f S E Q U E N C E -------------------------------------------------------------------------------- (I)nterface residues (T)arget sequence (C)ommon residues (S)tructurally invariant residues I A: .FLVNLNADPAL.ELLV...................CGMG........................RTFVNGSSV.......HGDRILWGNNHFFRL... T A: CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP C A: ----NLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNL- S A: CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP I C: ...........................................................I..N.................................................DCQLLREQ..R........................FLWKRGRDNGQFLSR..............NR..............FQPAKIGHPHGL.............FIYHEDGK.I.......................................Y.....K.W............DPL.......................................................................... T C: HHSSGRENLYFQGMAKERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEKFRKRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLHGFPWPHGITIVTPDRKFLFACETESDQREWVAAFQKAVDRPMLPQEYAVEAHF C C: ---------------KERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTY-KDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEK---------------------------------------------------------------------------------------------- S C: .................RRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTYLK..STRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYL.EGYMEK..KRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLH..................................................... -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- LIGAND PREDICTION CHAIN B with TARGET CHAIN A: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN C: 95.80 % -------------------------------------------------------------------------------- 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 3707 atoms CALPHA contains 455 atoms BACKBONE contains 1820 atoms LIGAND contains 769 atoms RECEPTOR contains 2938 atoms INTERFACE contains 1064 atoms INTERFACE LIGAND contains 412 atoms INTERFACE RECEPTOR contains 652 atoms PREDICTION INTERFACE RECEPTOR residues are LEU 12A GLN 14A ARG 15A PRO 16A GLY 17A ASN 18A ALA 19A ARG 20A CYS 21A ALA 22A ASP 23A CYS 24A GLY 25A ALA 26A PRO 27A VAL 38A MET 73A ALA 74A SER 75A HIS 76A GLY 77A ASN 78A ASP 79A ALA 80A ALA 81A ARG 82A ALA 83A ARG 84A PHE 85A GLU 86A SER 87A LYS 88A VAL 89A PRO 90A SER 91A PHE 92A TYR 93A TYR 94A ARG 95A PRO 96A THR 97A PRO 98A ASP 100A LEU 104A TRP 108A LYS 112A TYR 113A GLU 117A PHE 118A ILE 119A TYR 120A PRO 121A GLN 124A TYR 127A SER 128A GLU 155A PHE 222A ASN 223A ARG 226A PHE 230A HIS 231A TYR 232A LEU 233A GLN 234A VAL 235A ALA 236A PHE 237A PRO 238A GLY 239A ALA 240A SER 241A ASP 242A ALA 243A ASP 244A LEU 245A VAL 246A PRO 247A LYS 248A LEU 249A SER 250A ASN 252A LQRPGNARCADCGAPVMASHGNDAARARFESKVPSFYYRPTPDLWKYEFIYPQYSEFNRFHYLQVAFPGASDADLVPKLSN PREDICTION INTERFACE LIGAND residues are CYS 448B PHE 449B LEU 450B VAL 451B ASN 452B ALA 455B LEU 459B ASN 460B GLU 461B LEU 462B LEU 463B VAL 464B TYR 465B TYR 466B LEU 467B LYS 468B THR 471B LEU 472B ILE 473B GLY 474B SER 475B ALA 476B ASN 477B SER 478B GLN 479B ASP 480B ILE 481B GLN 482B LEU 483B CYS 484B GLY 485B MET 486B GLY 487B ILE 488B LEU 489B PRO 490B GLU 491B HIS 492B CYS 493B ILE 494B PRO 507B GLN 508B LYS 509B ASN 510B THR 511B ARG 512B TRP 534B GLY 535B ASN 536B ASN 537B HIS 538B PHE 540B CFLVNALNELLVYYLKTLIGSANSQDIQLCGMGILPEHCIPQKNTRWGNNHF -------------------------------------------------------------------------------- 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 449A LEU 450A VAL 451A ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C LYS 272C TRP 274C ASP 287C PRO 288C LEU 289C FLVNLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRLINDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIYKWDPL PROJECTED INTERFACE residues for PREDICTION PHE 449B LEU 450B VAL 451B ASN 452B LEU 453B ASN 454B ALA 455B ASP 456B PRO 457B ALA 458B LEU 459B GLU 461B LEU 462B LEU 463B VAL 464B CYS 484B GLY 485B MET 486B GLY 487B ARG 512B THR 513B PHE 514B VAL 515B ASN 516B GLY 517B SER 518B SER 519B VAL 520B HIS 528B GLY 529B ASP 530B ARG 531B ILE 532B LEU 533B TRP 534B GLY 535B ASN 536B ASN 537B HIS 538B PHE 539B PHE 540B ARG 541B LEU 542B ILE 47A ASN 50A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A ARG 110A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A ASN 164A ARG 165A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A ILE 218A TYR 258A LYS 266A TRP 268A ASP 281A PRO 282A LEU 283A FLVNLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRLINDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIYKWDPL -------------------------------------------------------------------------------- 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 ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C LYS 272C TRP 274C ASP 287C PRO 288C LEU 289C INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIYKWDPL PROJECTED RECEPTOR INTERFACE residues for PREDICTION ILE 47A ASN 50A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A ARG 110A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A ASN 164A ARG 165A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A ILE 218A TYR 258A LYS 266A TRP 268A ASP 281A PRO 282A LEU 283A INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIYKWDPL -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET CYS 448A PHE 449A LEU 450A VAL 451A ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A ASN 460A GLU 461A LEU 462A LEU 463A VAL 464A TYR 465A TYR 466A LEU 467A LYS 468A GLU 469A HIS 470A THR 471A LEU 472A ILE 473A GLY 474A SER 475A ALA 476A ASN 477A SER 478A GLN 479A ASP 480A ILE 481A GLN 482A LEU 483A CYS 484A GLY 485A MET 486A GLY 487A ILE 488A LEU 489A PRO 490A GLU 491A HIS 492A CYS 493A ILE 494A ILE 495A ASP 496A ILE 497A THR 498A SER 499A GLU 500A GLY 501A GLN 502A VAL 503A MET 504A LEU 505A THR 506A PRO 507A GLN 508A LYS 509A ASN 510A THR 511A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A SER 521A SER 522A PRO 523A ILE 524A GLN 525A LEU 526A HIS 527A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A ASN 543A LEU 544A PRO 545A CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP PROJECTED LIGAND residues for PREDICTION CYS 448B PHE 449B LEU 450B VAL 451B ASN 452B LEU 453B ASN 454B ALA 455B ASP 456B PRO 457B ALA 458B LEU 459B ASN 460B GLU 461B LEU 462B LEU 463B VAL 464B TYR 465B TYR 466B LEU 467B LYS 468B GLU 469B HIS 470B THR 471B LEU 472B ILE 473B GLY 474B SER 475B ALA 476B ASN 477B SER 478B GLN 479B ASP 480B ILE 481B GLN 482B LEU 483B CYS 484B GLY 485B MET 486B GLY 487B ILE 488B LEU 489B PRO 490B GLU 491B HIS 492B CYS 493B ILE 494B ILE 495B ASP 496B ILE 497B THR 498B SER 499B GLU 500B GLY 501B GLN 502B VAL 503B MET 504B LEU 505B THR 506B PRO 507B GLN 508B LYS 509B ASN 510B THR 511B ARG 512B THR 513B PHE 514B VAL 515B ASN 516B GLY 517B SER 518B SER 519B VAL 520B SER 521B SER 522B PRO 523B ILE 524B GLN 525B LEU 526B HIS 527B HIS 528B GLY 529B ASP 530B ARG 531B ILE 532B LEU 533B TRP 534B GLY 535B ASN 536B ASN 537B HIS 538B PHE 539B PHE 540B ARG 541B LEU 542B ASN 543B LEU 544B PRO 545B CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ASN -5C LEU -4C TYR -3C PHE -2C GLN -1C GLY 0C LYS 3C GLU 4C ARG 5C ARG 6C ARG 7C ALA 8C VAL 9C LEU 10C GLU 11C LEU 12C LEU 13C GLN 14C ARG 15C PRO 16C GLY 17C ASN 18C ALA 19C ARG 20C CYS 21C ALA 22C ASP 23C CYS 24C GLY 25C ALA 26C PRO 27C ASP 28C PRO 29C ASP 30C TRP 31C ALA 32C SER 33C TYR 34C THR 35C LEU 36C GLY 37C VAL 38C PHE 39C ILE 40C CYS 41C LEU 42C SER 43C CYS 44C SER 45C GLY 46C ILE 47C HIS 48C ARG 49C ASN 50C ILE 51C PRO 52C GLN 53C VAL 54C SER 55C LYS 56C VAL 57C LYS 58C SER 59C VAL 60C ARG 61C LEU 62C ASP 63C ALA 64C TRP 65C GLU 66C GLU 67C ALA 68C GLN 69C VAL 70C GLU 71C PHE 72C MET 73C ALA 74C SER 75C HIS 76C GLY 77C ASN 78C ASP 79C ALA 80C ALA 81C ARG 82C ALA 83C ARG 84C PHE 85C GLU 86C SER 87C LYS 88C VAL 89C PRO 90C SER 91C PHE 92C TYR 93C TYR 94C ARG 95C PRO 96C THR 97C PRO 98C SER 99C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C TRP 108C ILE 109C ARG 110C ALA 111C LYS 112C TYR 113C GLU 114C ARG 115C GLN 116C GLU 117C PHE 118C ILE 119C TYR 120C PRO 121C GLU 122C LYS 123C GLN 124C GLU 125C PRO 126C TYR 127C SER 128C ALA 129C GLY 130C TYR 131C ARG 132C GLU 133C GLY 134C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C LYS 150C PHE 151C VAL 152C LEU 153C THR 154C GLU 155C ARG 156C GLU 157C GLY 158C ALA 159C LEU 160C LYS 161C TYR 162C PHE 163C ASN 164C ARG 165C GLU 170C PRO 171C LYS 172C ALA 173C VAL 174C MET 175C LYS 176C ILE 177C GLU 178C HIS 179C LEU 180C ASN 181C ALA 182C THR 183C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C GLN 196C VAL 197C THR 198C TYR 199C LEU 200C LYS 201C ASP 202C ASN 203C SER 204C THR 205C ARG 206C ASN 207C ILE 208C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C GLU 217C ILE 218C VAL 219C ASP 220C TRP 221C PHE 222C ASN 223C ALA 224C LEU 225C ARG 226C ALA 227C ALA 228C ARG 229C PHE 230C HIS 231C TYR 232C LEU 233C GLN 234C VAL 235C ALA 236C PHE 237C PRO 238C GLY 239C ALA 240C SER 241C ASP 242C ALA 243C ASP 244C LEU 245C VAL 246C PRO 247C LYS 248C LEU 249C SER 250C ARG 251C ASN 252C TYR 253C LEU 254C LYS 255C GLU 256C GLY 257C TYR 258C MET 259C GLU 260C LYS 261C PHE 270C ARG 271C LYS 272C ARG 273C TRP 274C PHE 275C THR 276C MET 277C ASP 278C ASP 279C ARG 280C ARG 281C LEU 282C MET 283C TYR 284C PHE 285C LYS 286C ASP 287C PRO 288C LEU 289C ASP 290C ALA 291C PHE 292C ALA 293C ARG 294C GLY 295C GLU 296C VAL 297C PHE 298C ILE 299C GLY 300C SER 301C LYS 302C GLU 303C SER 304C GLY 305C TYR 306C THR 307C VAL 308C LEU 309C HIS 310C GLY 311C PHE 312C PRO 313C TRP 321C PRO 322C HIS 323C GLY 324C ILE 325C THR 326C ILE 327C VAL 328C THR 329C PRO 330C ASP 331C ARG 332C LYS 333C PHE 334C LEU 335C PHE 336C ALA 337C CYS 338C GLU 339C THR 340C GLU 341C SER 342C ASP 343C GLN 344C ARG 345C GLU 346C TRP 347C VAL 348C ALA 349C ALA 350C PHE 351C GLN 352C LYS 353C ALA 354C VAL 355C ASP 356C ARG 357C PRO 358C MET 359C NLYFQGKERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEKFRKRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLHGFPWPHGITIVTPDRKFLFACETESDQREWVAAFQKAVDRPM PROJECTED RECEPTOR residues for PREDICTION ASN -3A LEU -2A TYR -1A PHE 0A GLN 1A GLY 2A LYS 3A GLU 4A ARG 5A ARG 6A ARG 7A ALA 8A VAL 9A LEU 10A GLU 11A LEU 12A LEU 13A GLN 14A ARG 15A PRO 16A GLY 17A ASN 18A ALA 19A ARG 20A CYS 21A ALA 22A ASP 23A CYS 24A GLY 25A ALA 26A PRO 27A ASP 28A PRO 29A ASP 30A TRP 31A ALA 32A SER 33A TYR 34A THR 35A LEU 36A GLY 37A VAL 38A PHE 39A ILE 40A CYS 41A LEU 42A SER 43A CYS 44A SER 45A GLY 46A ILE 47A HIS 48A ARG 49A ASN 50A ILE 51A PRO 52A GLN 53A VAL 54A SER 55A LYS 56A VAL 57A LYS 58A SER 59A VAL 60A ARG 61A LEU 62A ASP 63A ALA 64A TRP 65A GLU 66A GLU 67A ALA 68A GLN 69A VAL 70A GLU 71A PHE 72A MET 73A ALA 74A SER 75A HIS 76A GLY 77A ASN 78A ASP 79A ALA 80A ALA 81A ARG 82A ALA 83A ARG 84A PHE 85A GLU 86A SER 87A LYS 88A VAL 89A PRO 90A SER 91A PHE 92A TYR 93A TYR 94A ARG 95A PRO 96A THR 97A PRO 98A SER 99A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A TRP 108A ILE 109A ARG 110A ALA 111A LYS 112A TYR 113A GLU 114A ARG 115A GLN 116A GLU 117A PHE 118A ILE 119A TYR 120A PRO 121A GLU 122A LYS 123A GLN 124A GLU 125A PRO 126A TYR 127A SER 128A ALA 129A GLY 130A TYR 131A ARG 132A GLU 133A GLY 134A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A LYS 150A PHE 151A VAL 152A LEU 153A THR 154A GLU 155A ARG 156A GLU 157A GLY 158A ALA 159A LEU 160A LYS 161A TYR 162A PHE 163A ASN 164A ARG 165A GLU 170A PRO 171A LYS 172A ALA 173A VAL 174A MET 175A LYS 176A ILE 177A GLU 178A HIS 179A LEU 180A ASN 181A ALA 182A THR 183A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A GLN 196A VAL 197A THR 198A TYR 199A LEU 200A LYS 201A ASP 202A ASN 203A SER 204A THR 205A ARG 206A ASN 207A ILE 208A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A GLU 217A ILE 218A VAL 219A ASP 220A TRP 221A PHE 222A ASN 223A ALA 224A LEU 225A ARG 226A ALA 227A ALA 228A ARG 229A PHE 230A HIS 231A TYR 232A LEU 233A GLN 234A VAL 235A ALA 236A PHE 237A PRO 238A GLY 239A ALA 240A SER 241A ASP 242A ALA 243A ASP 244A LEU 245A VAL 246A PRO 247A LYS 248A LEU 249A SER 250A ARG 251A ASN 252A TYR 253A LEU 254A LYS 255A GLU 256A GLY 257A TYR 258A MET 259A GLU 260A LYS 261A PHE 264A ARG 265A LYS 266A ARG 267A TRP 268A PHE 269A THR 270A MET 271A ASP 272A ASP 273A ARG 274A ARG 275A LEU 276A MET 277A TYR 278A PHE 279A LYS 280A ASP 281A PRO 282A LEU 283A ASP 284A ALA 285A PHE 286A ALA 287A ARG 288A GLY 289A GLU 290A VAL 291A PHE 292A ILE 293A GLY 294A SER 295A LYS 296A GLU 297A SER 298A GLY 299A TYR 300A THR 301A VAL 302A LEU 303A HIS 304A GLY 305A PHE 306A PRO 307A TRP 315A PRO 316A HIS 317A GLY 318A ILE 319A THR 320A ILE 321A VAL 322A THR 323A PRO 324A ASP 325A ARG 326A LYS 327A PHE 328A LEU 329A PHE 330A ALA 331A CYS 332A GLU 333A THR 334A GLU 335A SER 336A ASP 337A GLN 338A ARG 339A GLU 340A TRP 341A VAL 342A ALA 343A ALA 344A PHE 345A GLN 346A LYS 347A ALA 348A VAL 349A ASP 350A ARG 351A PRO 352A MET 353A NLYFQGKERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEKFRKRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLHGFPWPHGITIVTPDRKFLFACETESDQREWVAAFQKAVDRPM -------------------------------------------------------------------------------- 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: 59 Number of Clashes: 10 TARGET NATIVE CONTACTS: 51 PREDICTION NO CONTACTS: 59 of which native: 0 and non-native: 59 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 43 PREDICTION INTERFACE RESIDUES: 52 of which native: 21 and non-native: 31 p(IR) = 0.4884 p(OP) = 0.5962 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 55 PREDICTION INTERFACE RESIDUES: 81 of which native: 2 and non-native: 79 p(IR) = 0.0364 p(OP) = 0.9753 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 5807.30 RECEPTOR ASA: 17947.60 COMPLEX ASA: 21989.00 IA = 1765.90 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 451A ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A LEU 463A ARG 512A PHE 514A ASN 516A GLY 517A ARG 531A ILE 532A LEU 533A ASN 536A ASN 537A PHE 539A GLN 102C TRP 137C ARG 139C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C ARG 149C ARG 165C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C TYR 211C GLU 213C LEU 289C VNLNADPLRFNGRILNNFQWRNGQFLRRPAKIGHPHYEL PREDICTION ASN 460B GLU 461B LEU 462B LEU 463B VAL 464B TYR 465B TYR 466B LYS 468B SER 475B ALA 476B ASN 477B SER 478B GLN 479B ASP 480B ILE 481B GLN 482B LEU 483B CYS 484B GLY 485B MET 486B GLY 487B ILE 488B LEU 489B PRO 490B GLU 491B LYS 509B ASN 510B PRO 16A GLY 17A ARG 20A ASP 79A ALA 80A ARG 82A ALA 83A GLU 86A SER 87A LYS 88A VAL 89A PRO 90A SER 91A TYR 93A TYR 94A ARG 95A ARG 226A GLN 234A VAL 235A GLY 239A ALA 240A SER 241A ASP 242A ALA 243A ASP 244A LEU 245A VAL 246A PRO 247A NELLVYYKSANSQDIQLCGMGILPEKNPGRDARAESKVPSYYRRQVGASDADLVP TARGET residue composition PRO 3 GLY 3 ALA 2 VAL 1 LEU 5 ILE 2 MET 0 PHE 3 TYR 1 TRP 1 HIS 2 CYS 0 SER 0 THR 0 ASN 6 GLN 2 ASP 1 GLU 1 LYS 1 ARG 5 UNK 0 non-polar 20 (51.3%) polar 9 (23.1%) charged 10 (25.6%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 4 GLY 4 ALA 5 VAL 4 LEU 5 ILE 2 MET 1 PHE 0 TYR 4 TRP 0 HIS 0 CYS 1 SER 5 THR 0 ASN 3 GLN 3 ASP 4 GLU 3 LYS 3 ARG 4 UNK 0 non-polar 25 (45.5%) polar 16 (29.1%) charged 14 (25.5%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 18 PREDICTION LIGAND INTERFACE RESIDUES: 27 of which native: 1 and non-native: 26 f(IR)_L = 0.0556 f(OP)_L = 0.9630 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 21 PREDICTION RECEPTOR INTERFACE RESIDUES: 28 of which native: 0 and non-native: 28 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 3663 atoms CALPHA contains 462 atoms BACKBONE contains 1848 atoms LIGAND contains 721 atoms RECEPTOR contains 2041 atoms INTERFACE contains 725 atoms INTERFACE LIGAND contains 308 atoms INTERFACE RECEPTOR contains 417 atoms TARGET INTERFACE RECEPTOR residues are ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY TARGET INTERFACE LIGAND residues are ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRL -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 725 atoms in TARGET INTERFACE 725 atoms in PREDICTION INTERFACE (projected) 417 atoms in TARGET INTERFACE RECEPTOR 417 atoms in PREDICTION INTERFACE RECEPTOR (projected) 721 atoms in TARGET LIGAND 721 atoms in PREDICTION LIGAND (projected) 2005 atoms in TARGET RECEPTOR 2005 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: 2 residues out of a possible 50 overlap with TARGET ASP 100A LEU 104A DL -------------------------------------------------------------------------------- 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 93 common out of 98 LIGAND residues M_RMSD(L) = 0.0028 -------------------------------------------------------------------------------- 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 249 common out of 364 RECEPTOR residues M_RMSD(R) = 1.0012 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 3663 atoms CALPHA contains 462 atoms BACKBONE contains 1848 atoms LIGAND contains 721 atoms RECEPTOR contains 2005 atoms INTERFACE contains 725 atoms INTERFACE LIGAND contains 308 atoms INTERFACE RECEPTOR contains 417 atoms TARGET INTERFACE LIGAND residues are ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRL TARGET INTERFACE RECEPTOR residues are ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 725 atoms in TARGET INTERFACE 725 atoms in PREDICTION INTERFACE (projected) 417 atoms in TARGET INTERFACE RECEPTOR 417 atoms in PREDICTION INTERFACE RECEPTOR (projected) 721 atoms in TARGET LIGAND 721 atoms in PREDICTION LIGAND (projected) 2005 atoms in TARGET RECEPTOR 2005 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 50 matching residues out of a possible 55 with RMSD of 0.7602 The matching residues are: TARGET ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY PREDICTION ILE 47A ASN 50A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A ARG 110A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A ASN 164A ARG 165A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A ILE 218A TYR 258A INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 1.0012 The matching residues are: TARGET ARG 5C ARG 6C ARG 7C ALA 8C VAL 9C LEU 10C GLU 11C LEU 12C LEU 13C GLN 14C ARG 15C PRO 16C GLY 17C ASN 18C ALA 19C ARG 20C CYS 21C ALA 22C ASP 23C CYS 24C GLY 25C ALA 26C PRO 27C ASP 28C PRO 29C ASP 30C TRP 31C ALA 32C SER 33C TYR 34C THR 35C LEU 36C GLY 37C VAL 38C PHE 39C ILE 40C CYS 41C LEU 42C SER 43C CYS 44C SER 45C GLY 46C ILE 47C HIS 48C ARG 49C ASN 50C ILE 51C PRO 52C GLN 53C VAL 54C SER 55C LYS 56C VAL 57C LYS 58C SER 59C VAL 60C ARG 61C LEU 62C ASP 63C ALA 64C TRP 65C GLU 66C GLU 67C ALA 68C GLN 69C VAL 70C GLU 71C PHE 72C MET 73C ALA 74C SER 75C HIS 76C GLY 77C ASN 78C ASP 79C ALA 80C ALA 81C ARG 82C ALA 83C ARG 84C PHE 85C GLU 86C SER 87C LYS 88C VAL 89C PRO 90C SER 91C PHE 92C TYR 93C TYR 94C ARG 95C PRO 96C THR 97C PRO 98C SER 99C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C TRP 108C ILE 109C ARG 110C ALA 111C LYS 112C TYR 113C GLU 114C ARG 115C GLN 116C GLU 117C PHE 118C ILE 119C TYR 120C PRO 121C GLU 122C LYS 123C GLN 124C GLU 125C PRO 126C TYR 127C SER 128C ALA 129C GLY 130C TYR 131C ARG 132C GLU 133C GLY 134C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C LYS 150C PHE 151C VAL 152C LEU 153C THR 154C GLU 155C ARG 156C GLU 157C GLY 158C ALA 159C LEU 160C LYS 161C TYR 162C PHE 163C ASN 164C ARG 165C GLU 170C PRO 171C LYS 172C ALA 173C VAL 174C MET 175C LYS 176C ILE 177C GLU 178C HIS 179C LEU 180C ASN 181C ALA 182C THR 183C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C GLN 196C VAL 197C THR 198C TYR 199C LYS 201C SER 204C THR 205C ARG 206C ASN 207C ILE 208C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C GLU 217C ILE 218C VAL 219C ASP 220C TRP 221C PHE 222C ASN 223C ALA 224C LEU 225C ARG 226C ALA 227C ALA 228C ARG 229C PHE 230C HIS 231C TYR 232C LEU 233C GLN 234C VAL 235C ALA 236C PHE 237C PRO 238C GLY 239C ALA 240C SER 241C ASP 242C ALA 243C ASP 244C LEU 245C VAL 246C PRO 247C LYS 248C LEU 249C SER 250C ARG 251C ASN 252C TYR 253C LEU 254C GLU 256C GLY 257C TYR 258C MET 259C GLU 260C LYS 261C RRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTYKSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLEGYMEK PREDICTION ARG 5A ARG 6A ARG 7A ALA 8A VAL 9A LEU 10A GLU 11A LEU 12A LEU 13A GLN 14A ARG 15A PRO 16A GLY 17A ASN 18A ALA 19A ARG 20A CYS 21A ALA 22A ASP 23A CYS 24A GLY 25A ALA 26A PRO 27A ASP 28A PRO 29A ASP 30A TRP 31A ALA 32A SER 33A TYR 34A THR 35A LEU 36A GLY 37A VAL 38A PHE 39A ILE 40A CYS 41A LEU 42A SER 43A CYS 44A SER 45A GLY 46A ILE 47A HIS 48A ARG 49A ASN 50A ILE 51A PRO 52A GLN 53A VAL 54A SER 55A LYS 56A VAL 57A LYS 58A SER 59A VAL 60A ARG 61A LEU 62A ASP 63A ALA 64A TRP 65A GLU 66A GLU 67A ALA 68A GLN 69A VAL 70A GLU 71A PHE 72A MET 73A ALA 74A SER 75A HIS 76A GLY 77A ASN 78A ASP 79A ALA 80A ALA 81A ARG 82A ALA 83A ARG 84A PHE 85A GLU 86A SER 87A LYS 88A VAL 89A PRO 90A SER 91A PHE 92A TYR 93A TYR 94A ARG 95A PRO 96A THR 97A PRO 98A SER 99A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A TRP 108A ILE 109A ARG 110A ALA 111A LYS 112A TYR 113A GLU 114A ARG 115A GLN 116A GLU 117A PHE 118A ILE 119A TYR 120A PRO 121A GLU 122A LYS 123A GLN 124A GLU 125A PRO 126A TYR 127A SER 128A ALA 129A GLY 130A TYR 131A ARG 132A GLU 133A GLY 134A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A LYS 150A PHE 151A VAL 152A LEU 153A THR 154A GLU 155A ARG 156A GLU 157A GLY 158A ALA 159A LEU 160A LYS 161A TYR 162A PHE 163A ASN 164A ARG 165A GLU 170A PRO 171A LYS 172A ALA 173A VAL 174A MET 175A LYS 176A ILE 177A GLU 178A HIS 179A LEU 180A ASN 181A ALA 182A THR 183A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A GLN 196A VAL 197A THR 198A TYR 199A LYS 201A SER 204A THR 205A ARG 206A ASN 207A ILE 208A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A GLU 217A ILE 218A VAL 219A ASP 220A TRP 221A PHE 222A ASN 223A ALA 224A LEU 225A ARG 226A ALA 227A ALA 228A ARG 229A PHE 230A HIS 231A TYR 232A LEU 233A GLN 234A VAL 235A ALA 236A PHE 237A PRO 238A GLY 239A ALA 240A SER 241A ASP 242A ALA 243A ASP 244A LEU 245A VAL 246A PRO 247A LYS 248A LEU 249A SER 250A ARG 251A ASN 252A TYR 253A LEU 254A GLU 256A GLY 257A TYR 258A MET 259A GLU 260A LYS 261A RRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNREPKAVMKIEHLNATFQPAKIGHPHGLQVTYKSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLEGYMEK -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 93 target and 93 prediction residues TARGET LIGAND AVG COORDINATES: 18.1359 -7.6298 21.0461 PREDICTION LIGAND AVG COORDINATES: -18.2175 4.9734 -16.1442 DISTANCE = 53.5119 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: 48 residues out of a possible 40 overlap with TARGET PHE 0A GLN 1A GLY 2A LYS 3A GLU 4A ARG 5A ARG 6A ARG 7A ALA 8A LEU 10A GLU 11A TRP 31A SER 33A TYR 34A SER 59A ARG 61A ASP 63A TRP 65A GLU 66A MET 73A SER 75A HIS 76A ASN 78A ASP 79A ALA 81A ARG 82A ALA 83A ARG 84A PHE 85A GLU 86A SER 87A VAL 89A PRO 90A FQGKERRRALEWSYSRDWEMSHNDARARFESVP -------------------------------------------------------------------------------- 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 93 common out of 98 LIGAND residues L_RMSD = 54.4998 -------------------------------------------------------------------------------- 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) = 65.3339 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 725 atoms in TARGET INTERFACE 725 atoms in PREDICTION INTERFACE (projected) 417 atoms in TARGET INTERFACE RECEPTOR 417 atoms in PREDICTION INTERFACE RECEPTOR (projected) 721 atoms in TARGET LIGAND 721 atoms in PREDICTION LIGAND (projected) 2005 atoms in TARGET RECEPTOR 2005 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 20 residues out of a possible 90 overlap with TARGET PHE 0A GLN 1A GLY 2A LYS 3A GLU 4A ARG 5A ARG 6A ARG 7A ALA 8A LEU 10A GLU 11A TRP 31A SER 33A TYR 34A SER 59A ARG 61A ASP 63A TRP 65A GLU 66A MET 73A SER 75A HIS 76A ASN 78A ASP 79A ALA 81A ARG 82A ALA 83A ARG 84A PHE 85A GLU 86A SER 87A VAL 89A PRO 90A ARG 141A GLN 145A GLY 194A LEU 195A GLN 196A VAL 197A THR 198A TYR 199A LEU 200A LYS 201A ARG 206A HIS 231A TYR 232A GLN 234A VAL 235A PHE 237A PRO 238A GLY 239A SER 241A ASP 242A ALA 243A ASP 244A LEU 245A VAL 246A THR 262A ARG 274A ARG 275A LEU 276A MET 277A TYR 278A PHE 279A LYS 280A ASP 281A LEU 283A GLU 297A TYR 300A VAL 302A LEU 303A HIS 304A GLY 305A PHE 306A PRO 308A GLN 346A FQGKERRRALEWSYSRDWEMSHNDARARFESVPRQGLQVTYLKRHYQVFPGSDADLVTRRLMYFKDLEYVLHGFPQ -------------------------------------------------------------------------------- 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 20 matching residues out of a possible 90 with RMSD of 19.5421 The matching residues are: TARGET ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRLINDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY PREDICTION ASN 452B LEU 453B ASN 454B ALA 455B ASP 456B PRO 457B ALA 458B LEU 459B GLU 461B LEU 462B LEU 463B VAL 464B CYS 484B GLY 485B MET 486B GLY 487B ARG 512B THR 513B PHE 514B VAL 515B ASN 516B GLY 517B SER 518B SER 519B VAL 520B HIS 528B GLY 529B ASP 530B ARG 531B ILE 532B LEU 533B TRP 534B GLY 535B ASN 536B ASN 537B HIS 538B PHE 539B PHE 540B ARG 541B LEU 542B ILE 47A ASN 50A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A ARG 110A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A ASN 164A ARG 165A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A ILE 218A TYR 258A NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRLINDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY -------------------------------------------------------------------------------- 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 90 common out of 98 INTERFACE residues I_RMSD = 19.5421 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3663 atoms CALPHA contains 462 atoms BACKBONE contains 1848 atoms LIGAND contains 721 atoms RECEPTOR contains 2005 atoms INTERFACE contains 725 atoms INTERFACE LIGAND contains 308 atoms INTERFACE RECEPTOR contains 417 atoms TARGET INTERFACE RECEPTOR residues are ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY TARGET INTERFACE LIGAND residues are ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRL -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 725 atoms in TARGET INTERFACE 725 atoms in PREDICTION INTERFACE (projected) 417 atoms in TARGET INTERFACE RECEPTOR 417 atoms in PREDICTION INTERFACE RECEPTOR (projected) 721 atoms in TARGET LIGAND 721 atoms in PREDICTION LIGAND (projected) 2005 atoms in TARGET RECEPTOR 2005 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 90 matching residues out of a possible 90 with RMSD of 20.8944 The matching residues are: TARGET ASN 452A LEU 453A ASN 454A ALA 455A ASP 456A PRO 457A ALA 458A LEU 459A GLU 461A LEU 462A LEU 463A VAL 464A CYS 484A GLY 485A MET 486A GLY 487A ARG 512A THR 513A PHE 514A VAL 515A ASN 516A GLY 517A SER 518A SER 519A VAL 520A HIS 528A GLY 529A ASP 530A ARG 531A ILE 532A LEU 533A TRP 534A GLY 535A ASN 536A ASN 537A HIS 538A PHE 539A PHE 540A ARG 541A LEU 542A ILE 47C ASN 50C ASP 100C CYS 101C GLN 102C LEU 103C LEU 104C ARG 105C GLU 106C GLN 107C ARG 110C PHE 135C LEU 136C TRP 137C LYS 138C ARG 139C GLY 140C ARG 141C ASP 142C ASN 143C GLY 144C GLN 145C PHE 146C LEU 147C SER 148C ARG 149C ASN 164C ARG 165C PHE 184C GLN 185C PRO 186C ALA 187C LYS 188C ILE 189C GLY 190C HIS 191C PRO 192C HIS 193C GLY 194C LEU 195C PHE 209C ILE 210C TYR 211C HIS 212C GLU 213C ASP 214C GLY 215C LYS 216C ILE 218C TYR 258C NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRLINDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY PREDICTION ASN 452B LEU 453B ASN 454B ALA 455B ASP 456B PRO 457B ALA 458B LEU 459B GLU 461B LEU 462B LEU 463B VAL 464B CYS 484B GLY 485B MET 486B GLY 487B ARG 512B THR 513B PHE 514B VAL 515B ASN 516B GLY 517B SER 518B SER 519B VAL 520B HIS 528B GLY 529B ASP 530B ARG 531B ILE 532B LEU 533B TRP 534B GLY 535B ASN 536B ASN 537B HIS 538B PHE 539B PHE 540B ARG 541B LEU 542B ILE 47A ASN 50A ASP 100A CYS 101A GLN 102A LEU 103A LEU 104A ARG 105A GLU 106A GLN 107A ARG 110A PHE 135A LEU 136A TRP 137A LYS 138A ARG 139A GLY 140A ARG 141A ASP 142A ASN 143A GLY 144A GLN 145A PHE 146A LEU 147A SER 148A ARG 149A ASN 164A ARG 165A PHE 184A GLN 185A PRO 186A ALA 187A LYS 188A ILE 189A GLY 190A HIS 191A PRO 192A HIS 193A GLY 194A LEU 195A PHE 209A ILE 210A TYR 211A HIS 212A GLU 213A ASP 214A GLY 215A LYS 216A ILE 218A TYR 258A NLNADPALELLVCGMGRTFVNGSSVHGDRILWGNNHFFRLINDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 90 common out of 98 SIDE-CHAIN residues S_RMSD = 20.8944 -------------------------------------------------------------------------------- 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 = 54.4998 irmsdbb = 19.5421 classification = incorrect