-------------------------------------------------------------------------------- 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: R L Renamed to : R L Matching the following chains: LIGAND: Target: A Prediction: L RECEPTOR: Target: C Prediction: R Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 T A: CFLVNLNADPALNELLVYYLKEHTLIGSANSQDIQLCGMGILPEHCIIDITSEGQVMLTPQKNTRTFVNGSSVSSPIQLHHGDRILWGNNHFFRLNLP P L: 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 R: -------NLYFQG--KERRRAVLELLQRPGNARCADCGAPDPDWASYTLGVFICLSCSGIHRNIPQVSKVKSVRLDAWEEAQVEFMASHGNDAARARFESKVPSFYYRPTPSDCQLLREQWIRAKYERQEFIYPEKQEPYSAGYREGFLWKRGRDNGQFLSRKFVLTEREGALKYFNRNDAKEPKAVMKIEHLNATFQPAKIGHPHGLQVTYLKDNSTRNIFIYHEDGKEIVDWFNALRAARFHYLQVAFPGASDADLVPKLSRNYLKEGYMEKTGFRKRWFTMDDRRLMYFKDPLDAFARGEVFIGSKESGYTVLHGFPPSTQGHHWPHGITIVTPDRKFLFACETESDQREWVAAFQKAVDRPM----------- Alternative match returns: "ACLR" -------------------------------------------------------------------------------- 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 L with TARGET CHAIN A: 100.00 % RECEPTOR PREDICTION CHAIN R 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 3705 atoms CALPHA contains 455 atoms BACKBONE contains 1820 atoms LIGAND contains 768 atoms RECEPTOR contains 2937 atoms INTERFACE contains 762 atoms INTERFACE LIGAND contains 336 atoms INTERFACE RECEPTOR contains 426 atoms PREDICTION INTERFACE RECEPTOR residues are ARG 49R ASN 50R CYS 101R GLN 102R LEU 103R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R ASN 166R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R GLU 217R ILE 218R ASP 287R PRO 288R LEU 289R RNCQLREQRFLWKRGDNGQFLSRNRNFQPAKIGHPHGFIYHEDGKEIDPL PREDICTION INTERFACE LIGAND residues are PHE 449L LEU 450L VAL 451L ASN 452L LEU 453L ASN 454L ALA 455L ASP 456L PRO 457L ALA 458L LEU 459L ASN 460L GLU 461L LEU 462L LEU 463L VAL 464L MET 486L ASN 510L ARG 512L THR 513L PHE 514L VAL 515L ASN 516L GLY 517L SER 518L SER 519L VAL 520L SER 521L GLY 529L ASP 530L ARG 531L ILE 532L LEU 533L TRP 534L GLY 535L ASN 536L ASN 537L HIS 538L PHE 539L PHE 540L ARG 541L LEU 542L FLVNLNADPALNELLVMNRTFVNGSSVSGDRILWGNNHFFRL -------------------------------------------------------------------------------- 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 449L LEU 450L VAL 451L ASN 452L LEU 453L ASN 454L ALA 455L ASP 456L PRO 457L ALA 458L LEU 459L GLU 461L LEU 462L LEU 463L VAL 464L CYS 484L GLY 485L MET 486L GLY 487L ARG 512L THR 513L PHE 514L VAL 515L ASN 516L GLY 517L SER 518L SER 519L VAL 520L HIS 528L GLY 529L ASP 530L ARG 531L ILE 532L LEU 533L TRP 534L GLY 535L ASN 536L ASN 537L HIS 538L PHE 539L PHE 540L ARG 541L LEU 542L ILE 47R ASN 50R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R ILE 218R TYR 258R LYS 272R TRP 274R ASP 287R PRO 288R LEU 289R 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 47R ASN 50R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R ILE 218R TYR 258R LYS 272R TRP 274R ASP 287R PRO 288R LEU 289R 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 448L PHE 449L LEU 450L VAL 451L ASN 452L LEU 453L ASN 454L ALA 455L ASP 456L PRO 457L ALA 458L LEU 459L ASN 460L GLU 461L LEU 462L LEU 463L VAL 464L TYR 465L TYR 466L LEU 467L LYS 468L GLU 469L HIS 470L THR 471L LEU 472L ILE 473L GLY 474L SER 475L ALA 476L ASN 477L SER 478L GLN 479L ASP 480L ILE 481L GLN 482L LEU 483L CYS 484L GLY 485L MET 486L GLY 487L ILE 488L LEU 489L PRO 490L GLU 491L HIS 492L CYS 493L ILE 494L ILE 495L ASP 496L ILE 497L THR 498L SER 499L GLU 500L GLY 501L GLN 502L VAL 503L MET 504L LEU 505L THR 506L PRO 507L GLN 508L LYS 509L ASN 510L THR 511L ARG 512L THR 513L PHE 514L VAL 515L ASN 516L GLY 517L SER 518L SER 519L VAL 520L SER 521L SER 522L PRO 523L ILE 524L GLN 525L LEU 526L HIS 527L HIS 528L GLY 529L ASP 530L ARG 531L ILE 532L LEU 533L TRP 534L GLY 535L ASN 536L ASN 537L HIS 538L PHE 539L PHE 540L ARG 541L LEU 542L ASN 543L LEU 544L PRO 545L 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 -3R LEU -2R TYR -1R PHE 0R GLN 1R GLY 2R LYS 3R GLU 4R ARG 5R ARG 6R ARG 7R ALA 8R VAL 9R LEU 10R GLU 11R LEU 12R LEU 13R GLN 14R ARG 15R PRO 16R GLY 17R ASN 18R ALA 19R ARG 20R CYS 21R ALA 22R ASP 23R CYS 24R GLY 25R ALA 26R PRO 27R ASP 28R PRO 29R ASP 30R TRP 31R ALA 32R SER 33R TYR 34R THR 35R LEU 36R GLY 37R VAL 38R PHE 39R ILE 40R CYS 41R LEU 42R SER 43R CYS 44R SER 45R GLY 46R ILE 47R HIS 48R ARG 49R ASN 50R ILE 51R PRO 52R GLN 53R VAL 54R SER 55R LYS 56R VAL 57R LYS 58R SER 59R VAL 60R ARG 61R LEU 62R ASP 63R ALA 64R TRP 65R GLU 66R GLU 67R ALA 68R GLN 69R VAL 70R GLU 71R PHE 72R MET 73R ALA 74R SER 75R HIS 76R GLY 77R ASN 78R ASP 79R ALA 80R ALA 81R ARG 82R ALA 83R ARG 84R PHE 85R GLU 86R SER 87R LYS 88R VAL 89R PRO 90R SER 91R PHE 92R TYR 93R TYR 94R ARG 95R PRO 96R THR 97R PRO 98R SER 99R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R TRP 108R ILE 109R ARG 110R ALA 111R LYS 112R TYR 113R GLU 114R ARG 115R GLN 116R GLU 117R PHE 118R ILE 119R TYR 120R PRO 121R GLU 122R LYS 123R GLN 124R GLU 125R PRO 126R TYR 127R SER 128R ALA 129R GLY 130R TYR 131R ARG 132R GLU 133R GLY 134R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R LYS 150R PHE 151R VAL 152R LEU 153R THR 154R GLU 155R ARG 156R GLU 157R GLY 158R ALA 159R LEU 160R LYS 161R TYR 162R PHE 163R ASN 164R ARG 165R GLU 170R PRO 171R LYS 172R ALA 173R VAL 174R MET 175R LYS 176R ILE 177R GLU 178R HIS 179R LEU 180R ASN 181R ALA 182R THR 183R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R GLN 196R VAL 197R THR 198R TYR 199R LEU 200R LYS 201R ASP 202R ASN 203R SER 204R THR 205R ARG 206R ASN 207R ILE 208R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R GLU 217R ILE 218R VAL 219R ASP 220R TRP 221R PHE 222R ASN 223R ALA 224R LEU 225R ARG 226R ALA 227R ALA 228R ARG 229R PHE 230R HIS 231R TYR 232R LEU 233R GLN 234R VAL 235R ALA 236R PHE 237R PRO 238R GLY 239R ALA 240R SER 241R ASP 242R ALA 243R ASP 244R LEU 245R VAL 246R PRO 247R LYS 248R LEU 249R SER 250R ARG 251R ASN 252R TYR 253R LEU 254R LYS 255R GLU 256R GLY 257R TYR 258R MET 259R GLU 260R LYS 261R PHE 270R ARG 271R LYS 272R ARG 273R TRP 274R PHE 275R THR 276R MET 277R ASP 278R ASP 279R ARG 280R ARG 281R LEU 282R MET 283R TYR 284R PHE 285R LYS 286R ASP 287R PRO 288R LEU 289R ASP 290R ALA 291R PHE 292R ALA 293R ARG 294R GLY 295R GLU 296R VAL 297R PHE 298R ILE 299R GLY 300R SER 301R LYS 302R GLU 303R SER 304R GLY 305R TYR 306R THR 307R VAL 308R LEU 309R HIS 310R GLY 311R PHE 312R PRO 313R TRP 321R PRO 322R HIS 323R GLY 324R ILE 325R THR 326R ILE 327R VAL 328R THR 329R PRO 330R ASP 331R ARG 332R LYS 333R PHE 334R LEU 335R PHE 336R ALA 337R CYS 338R GLU 339R THR 340R GLU 341R SER 342R ASP 343R GLN 344R ARG 345R GLU 346R TRP 347R VAL 348R ALA 349R ALA 350R PHE 351R GLN 352R LYS 353R ALA 354R VAL 355R ASP 356R ARG 357R PRO 358R MET 359R 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: 48 Number of Clashes: 2 TARGET NATIVE CONTACTS: 51 PREDICTION NO CONTACTS: 48 of which native: 42 and non-native: 6 f(nat) = 0.8235 f(nonnat) = 0.1250 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 43 PREDICTION INTERFACE RESIDUES: 42 of which native: 39 and non-native: 3 p(IR) = 0.9070 p(OP) = 0.0714 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 55 PREDICTION INTERFACE RESIDUES: 50 of which native: 47 and non-native: 3 p(IR) = 0.8545 p(OP) = 0.0600 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 5806.50 RECEPTOR ASA: 18784.50 COMPLEX ASA: 23226.30 IA = 1364.70 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET 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 VAL 451L ASN 452L LEU 453L ASN 454L ALA 455L ASP 456L PRO 457L LEU 459L LEU 463L ARG 512L PHE 514L ASN 516L GLY 517L SER 518L SER 519L ARG 531L LEU 533L ASN 536L ASN 537L PHE 539L ARG 541L GLN 102R TRP 137R ARG 139R GLY 144R GLN 145R PHE 146R LEU 147R ARG 165R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R TYR 211R GLU 213R ASP 214R LEU 289R VNLNADPLLRFNGSSRLNNFRQWRGQFLRPAKIGHPHYEDL 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 3 GLY 3 ALA 2 VAL 1 LEU 6 ILE 1 MET 0 PHE 3 TYR 1 TRP 1 HIS 2 CYS 0 SER 2 THR 0 ASN 5 GLN 2 ASP 2 GLU 1 LYS 1 ARG 5 UNK 0 non-polar 20 (48.8%) polar 10 (24.4%) charged 11 (26.8%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 18 PREDICTION LIGAND INTERFACE RESIDUES: 21 of which native: 17 and non-native: 4 f(IR)_L = 0.9444 f(OP)_L = 0.1905 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 21 PREDICTION RECEPTOR INTERFACE RESIDUES: 20 of which native: 19 and non-native: 1 f(IR)_R = 0.9048 f(OP)_R = 0.0500 -------------------------------------------------------------------------------- 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: 44 residues out of a possible 50 overlap with TARGET ASN 50R CYS 101R GLN 102R LEU 103R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R ILE 218R NCQLREQRFLWKRGDNGQFLSRNRFQPAKIGHPHGFIYHEDGKI -------------------------------------------------------------------------------- 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) = 0.0136 -------------------------------------------------------------------------------- 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) = 0.9456 -------------------------------------------------------------------------------- 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 0.7139 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 47R ASN 50R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R ILE 218R TYR 258R INDCQLLREQRFLWKRGRDNGQFLSRNRFQPAKIGHPHGLFIYHEDGKIY Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.9456 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 5R ARG 6R ARG 7R ALA 8R VAL 9R LEU 10R GLU 11R LEU 12R LEU 13R GLN 14R ARG 15R PRO 16R GLY 17R ASN 18R ALA 19R ARG 20R CYS 21R ALA 22R ASP 23R CYS 24R GLY 25R ALA 26R PRO 27R ASP 28R PRO 29R ASP 30R TRP 31R ALA 32R SER 33R TYR 34R THR 35R LEU 36R GLY 37R VAL 38R PHE 39R ILE 40R CYS 41R LEU 42R SER 43R CYS 44R SER 45R GLY 46R ILE 47R HIS 48R ARG 49R ASN 50R ILE 51R PRO 52R GLN 53R VAL 54R SER 55R LYS 56R VAL 57R LYS 58R SER 59R VAL 60R ARG 61R LEU 62R ASP 63R ALA 64R TRP 65R GLU 66R GLU 67R ALA 68R GLN 69R VAL 70R GLU 71R PHE 72R MET 73R ALA 74R SER 75R HIS 76R GLY 77R ASN 78R ASP 79R ALA 80R ALA 81R ARG 82R ALA 83R ARG 84R PHE 85R GLU 86R SER 87R LYS 88R VAL 89R PRO 90R SER 91R PHE 92R TYR 93R TYR 94R ARG 95R PRO 96R THR 97R PRO 98R SER 99R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R TRP 108R ILE 109R ARG 110R ALA 111R LYS 112R TYR 113R GLU 114R ARG 115R GLN 116R GLU 117R PHE 118R ILE 119R TYR 120R PRO 121R GLU 122R LYS 123R GLN 124R GLU 125R PRO 126R TYR 127R SER 128R ALA 129R GLY 130R TYR 131R ARG 132R GLU 133R GLY 134R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R LYS 150R PHE 151R VAL 152R LEU 153R THR 154R GLU 155R ARG 156R GLU 157R GLY 158R ALA 159R LEU 160R LYS 161R TYR 162R PHE 163R ASN 164R ARG 165R GLU 170R PRO 171R LYS 172R ALA 173R VAL 174R MET 175R LYS 176R ILE 177R GLU 178R HIS 179R LEU 180R ASN 181R ALA 182R THR 183R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R GLN 196R VAL 197R THR 198R TYR 199R LYS 201R SER 204R THR 205R ARG 206R ASN 207R ILE 208R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R GLU 217R ILE 218R VAL 219R ASP 220R TRP 221R PHE 222R ASN 223R ALA 224R LEU 225R ARG 226R ALA 227R ALA 228R ARG 229R PHE 230R HIS 231R TYR 232R LEU 233R GLN 234R VAL 235R ALA 236R PHE 237R PRO 238R GLY 239R ALA 240R SER 241R ASP 242R ALA 243R ASP 244R LEU 245R VAL 246R PRO 247R LYS 248R LEU 249R SER 250R ARG 251R ASN 252R TYR 253R LEU 254R GLU 256R GLY 257R TYR 258R MET 259R GLU 260R LYS 261R 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: 18.0485 -7.4072 21.2994 DISTANCE = 0.3484 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: 39 residues out of a possible 40 overlap with TARGET PHE 0R GLN 1R GLY 2R LYS 3R GLU 4R ARG 5R ARG 6R ARG 7R ALA 8R LEU 10R GLU 11R TRP 31R SER 33R TYR 34R SER 59R ARG 61R ASP 63R TRP 65R GLU 66R MET 73R SER 75R HIS 76R ASN 78R ASP 79R ALA 81R ARG 82R ALA 83R ARG 84R PHE 85R GLU 86R SER 87R VAL 89R PRO 90R 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 = 1.5131 -------------------------------------------------------------------------------- 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) = 8.1834 -------------------------------------------------------------------------------- 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: 80 residues out of a possible 90 overlap with TARGET PHE 0R GLN 1R GLY 2R LYS 3R GLU 4R ARG 5R ARG 6R ARG 7R ALA 8R LEU 10R GLU 11R TRP 31R SER 33R TYR 34R SER 59R ARG 61R ASP 63R TRP 65R GLU 66R MET 73R SER 75R HIS 76R ASN 78R ASP 79R ALA 81R ARG 82R ALA 83R ARG 84R PHE 85R GLU 86R SER 87R VAL 89R PRO 90R ARG 141R GLN 145R GLY 194R LEU 195R GLN 196R VAL 197R THR 198R TYR 199R LEU 200R LYS 201R ARG 206R HIS 231R TYR 232R GLN 234R VAL 235R PHE 237R PRO 238R GLY 239R SER 241R ASP 242R ALA 243R ASP 244R LEU 245R VAL 246R THR 262R ARG 280R ARG 281R LEU 282R MET 283R TYR 284R PHE 285R LYS 286R ASP 287R LEU 289R GLU 303R TYR 306R VAL 308R LEU 309R HIS 310R GLY 311R PHE 312R PRO 314R GLN 352R 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 80 matching residues out of a possible 90 with RMSD of 0.8570 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 452L LEU 453L ASN 454L ALA 455L ASP 456L PRO 457L ALA 458L LEU 459L GLU 461L LEU 462L LEU 463L VAL 464L CYS 484L GLY 485L MET 486L GLY 487L ARG 512L THR 513L PHE 514L VAL 515L ASN 516L GLY 517L SER 518L SER 519L VAL 520L HIS 528L GLY 529L ASP 530L ARG 531L ILE 532L LEU 533L TRP 534L GLY 535L ASN 536L ASN 537L HIS 538L PHE 539L PHE 540L ARG 541L LEU 542L ILE 47R ASN 50R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R ILE 218R TYR 258R 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 = 0.8570 -------------------------------------------------------------------------------- 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 1.1856 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 452L LEU 453L ASN 454L ALA 455L ASP 456L PRO 457L ALA 458L LEU 459L GLU 461L LEU 462L LEU 463L VAL 464L CYS 484L GLY 485L MET 486L GLY 487L ARG 512L THR 513L PHE 514L VAL 515L ASN 516L GLY 517L SER 518L SER 519L VAL 520L HIS 528L GLY 529L ASP 530L ARG 531L ILE 532L LEU 533L TRP 534L GLY 535L ASN 536L ASN 537L HIS 538L PHE 539L PHE 540L ARG 541L LEU 542L ILE 47R ASN 50R ASP 100R CYS 101R GLN 102R LEU 103R LEU 104R ARG 105R GLU 106R GLN 107R ARG 110R PHE 135R LEU 136R TRP 137R LYS 138R ARG 139R GLY 140R ARG 141R ASP 142R ASN 143R GLY 144R GLN 145R PHE 146R LEU 147R SER 148R ARG 149R ASN 164R ARG 165R PHE 184R GLN 185R PRO 186R ALA 187R LYS 188R ILE 189R GLY 190R HIS 191R PRO 192R HIS 193R GLY 194R LEU 195R PHE 209R ILE 210R TYR 211R HIS 212R GLU 213R ASP 214R GLY 215R LYS 216R ILE 218R TYR 258R 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 = 1.1856 -------------------------------------------------------------------------------- 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 = 0.8235 lrmsd = 1.5131 irmsdbb = 0.8570 classification = high