-------------------------------------------------------------------------------- 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 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1403 atoms RECEPTOR contains 1880 atoms INTERFACE contains 1044 atoms INTERFACE LIGAND contains 442 atoms INTERFACE RECEPTOR contains 602 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP TARGET INTERFACE LIGAND residues are ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C ALA 181C DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPA -------------------------------------------------------------------------------- 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 C Renamed to : A C Matching the following chains: LIGAND: Target: C Prediction: C RECEPTOR: Target: A Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 T C: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA P C: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP- 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 T A: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR P A: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAAT- Alternative match returns: "ACAC" -------------------------------------------------------------------------------- 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: ................DAN.Y...........LTMAPGHGRHCPLFVS.D.N.QHDGFPVR.T..................ISFRAYTTCLQSTEW..............TGPVK.............................................A.F..............APPA T C: ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPPA C C: -DPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP- S C: .................ANYYVLSANR.HGGGLTMA.......PLFVSQDPNGQHDGFPVRITP........IIRLSTDVRISF........STEWHI.........HVITG.......SGRENAFRIEK.......EYKLMSC...CQDLGVF........FLGAT..YHVVVFKK.... I A: .............................VLDTG..............FVPGE....DGNGHGTHV.........................KVLGASGSGSVSSIA..L...........NLSLGSPSPSATLEQAV..........VAASGNSGA.SISYPARY....AVGA........SFSQ..........G......YP......LNGTSMATP.................................................. T A: AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR C A: --SVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSL------------------ S A: .QSVPWGISRVQAPAAH..GLTGSGVKVAVLDTGISTHPDLNIRGGASF...EPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGA.....VSSIAQGLEWAGNNGMHVANLSL....PSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGAT...............LDIVAPGVNVQSTYPGSTYASL.GTSMATPHVAGAAALVKQKN.SWSNVQIRNHLKNTATSL.STNLYGSGLVNAEAAT. -------------------------------------------------------------------------------- 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: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN A: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 3346 atoms CALPHA contains 448 atoms BACKBONE contains 1792 atoms LIGAND contains 1414 atoms RECEPTOR contains 1932 atoms INTERFACE contains 1191 atoms INTERFACE LIGAND contains 503 atoms INTERFACE RECEPTOR contains 688 atoms PREDICTION INTERFACE RECEPTOR residues are VAL 4A PRO 5A TRP 6A GLY 7A ARG 10A LEU 31A ASP 32A THR 33A GLY 34A SER 36A THR 37A HIS 38A GLU 53A GLN 57A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A VAL 93A LEU 94A GLY 95A ALA 96A SER 97A GLY 98A SER 99A GLY 100A SER 101A VAL 102A SER 103A ILE 105A ASN 121A LEU 122A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A LEU 133A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A GLY 157A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A VAL 171A ALA 173A THR 174A ASP 175A GLN 176A ASN 177A ARG 180A ALA 181A SER 182A PHE 183A SER 184A GLN 185A TYR 186A GLY 196A VAL 197A ASN 198A VAL 199A GLN 200A SER 201A THR 202A TYR 203A PRO 204A GLY 205A SER 206A THR 207A TYR 208A ALA 209A SER 210A LEU 211A ASN 212A GLY 213A THR 214A SER 215A MET 216A THR 218A VPWGRLDTGSTHEQDGNGHGTHVVLGASGSGSVSINLSLGSPSPSLAASGNSGAGSISYPAVATDQNRASFSQYGVNVQSTYPGSTYASLNGTSMT PREDICTION INTERFACE LIGAND residues are ASN 288C TYR 289C TYR 290C VAL 291C LEU 292C ARG 296C GLY 300C GLY 301C LEU 302C THR 303C MET 304C ALA 305C PRO 306C GLY 307C HIS 308C GLY 309C ARG 310C HIS 311C CYS 312C PRO 313C LEU 314C PHE 315C VAL 316C SER 317C GLN 318C ASP 319C PRO 320C ASN 321C GLY 322C GLN 323C HIS 324C ASP 325C GLY 326C PHE 327C PRO 328C VAL 329C ARG 330C SER 352C PHE 353C ARG 354C ALA 355C TYR 356C THR 357C THR 358C CYS 359C LEU 360C GLN 361C SER 362C THR 363C GLU 364C THR 380C GLY 381C PRO 382C LEU 426C GLY 428C GLY 429C ALA 430C TRP 431C PHE 432C LYS 445C LYS 446C ALA 447C PRO 448C PRO 449C NYYVLRGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRSFRAYTTCLQSTETGPLGGAWFKKAPP -------------------------------------------------------------------------------- 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 ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPVLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP PROJECTED INTERFACE residues for PREDICTION ASP 286C ALA 287C ASN 288C TYR 290C LEU 302C THR 303C MET 304C ALA 305C PRO 306C GLY 307C HIS 308C GLY 309C ARG 310C HIS 311C CYS 312C PRO 313C LEU 314C PHE 315C VAL 316C SER 317C ASP 319C ASN 321C GLN 323C HIS 324C ASP 325C GLY 326C PHE 327C PRO 328C VAL 329C ARG 330C THR 332C ILE 351C SER 352C PHE 353C ARG 354C ALA 355C TYR 356C THR 357C THR 358C CYS 359C LEU 360C GLN 361C SER 362C THR 363C GLU 364C TRP 365C THR 380C GLY 381C PRO 382C VAL 383C LYS 384C ALA 430C PHE 432C ALA 447C PRO 448C PRO 449C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 49A VAL 50A PRO 51A GLY 52A GLU 53A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A SER 97A GLY 98A SER 99A GLY 100A SER 101A VAL 102A SER 103A SER 104A ILE 105A ALA 106A LEU 109A ASN 121A LEU 122A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 170A VAL 171A GLY 172A ALA 173A SER 182A PHE 183A SER 184A GLN 185A GLY 196A TYR 203A PRO 204A LEU 211A ASN 212A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPPVLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP -------------------------------------------------------------------------------- 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 VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP PROJECTED RECEPTOR INTERFACE residues for PREDICTION VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 49A VAL 50A PRO 51A GLY 52A GLU 53A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A SER 97A GLY 98A SER 99A GLY 100A SER 101A VAL 102A SER 103A SER 104A ILE 105A ALA 106A LEU 109A ASN 121A LEU 122A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 170A VAL 171A GLY 172A ALA 173A SER 182A PHE 183A SER 184A GLN 185A GLY 196A TYR 203A PRO 204A LEU 211A ASN 212A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET ALA 1C ASP 2C PRO 3C PRO 4C PRO 5C VAL 6C HIS 7C ASP 8C THR 9C ASP 10C GLY 11C HIS 12C GLU 13C LEU 14C ARG 15C ALA 16C ASP 17C ALA 18C ASN 19C TYR 20C TYR 21C VAL 22C LEU 23C SER 24C ALA 25C ASN 26C ARG 27C ALA 28C HIS 29C GLY 30C GLY 31C GLY 32C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C GLN 49C ASP 50C PRO 51C ASN 52C GLY 53C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C ILE 62C THR 63C PRO 64C TYR 65C GLY 66C VAL 67C ALA 68C PRO 69C SER 70C ASP 71C LYS 72C ILE 73C ILE 74C ARG 75C LEU 76C SER 77C THR 78C ASP 79C VAL 80C ARG 81C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C HIS 97C ILE 98C ASP 99C SER 100C GLU 101C LEU 102C ALA 103C ALA 104C GLY 105C ARG 106C ARG 107C HIS 108C VAL 109C ILE 110C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ASP 116C PRO 117C SER 118C PRO 119C SER 120C GLY 121C ARG 122C GLU 123C ASN 124C ALA 125C PHE 126C ARG 127C ILE 128C GLU 129C LYS 130C TYR 131C SER 132C GLY 133C ALA 134C GLU 135C VAL 136C HIS 137C GLU 138C TYR 139C LYS 140C LEU 141C MET 142C SER 143C CYS 144C GLY 145C ASP 146C TRP 147C CYS 148C GLN 149C ASP 150C LEU 151C GLY 152C VAL 153C PHE 154C ARG 155C ASP 156C LEU 157C LYS 158C GLY 159C GLY 160C ALA 161C TRP 162C PHE 163C LEU 164C GLY 165C ALA 166C THR 167C GLU 168C PRO 169C TYR 170C HIS 171C VAL 172C VAL 173C VAL 174C PHE 175C LYS 176C LYS 177C ALA 178C PRO 179C PRO 180C ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP PROJECTED LIGAND residues for PREDICTION ALA 270C ASP 271C PRO 272C PRO 273C PRO 274C VAL 275C HIS 276C ASP 277C THR 278C ASP 279C GLY 280C HIS 281C GLU 282C LEU 283C ARG 284C ALA 285C ASP 286C ALA 287C ASN 288C TYR 289C TYR 290C VAL 291C LEU 292C SER 293C ALA 294C ASN 295C ARG 296C ALA 297C HIS 298C GLY 299C GLY 300C GLY 301C LEU 302C THR 303C MET 304C ALA 305C PRO 306C GLY 307C HIS 308C GLY 309C ARG 310C HIS 311C CYS 312C PRO 313C LEU 314C PHE 315C VAL 316C SER 317C GLN 318C ASP 319C PRO 320C ASN 321C GLY 322C GLN 323C HIS 324C ASP 325C GLY 326C PHE 327C PRO 328C VAL 329C ARG 330C ILE 331C THR 332C PRO 333C TYR 334C GLY 335C VAL 336C ALA 337C PRO 338C SER 339C ASP 340C LYS 341C ILE 342C ILE 343C ARG 344C LEU 345C SER 346C THR 347C ASP 348C VAL 349C ARG 350C ILE 351C SER 352C PHE 353C ARG 354C ALA 355C TYR 356C THR 357C THR 358C CYS 359C LEU 360C GLN 361C SER 362C THR 363C GLU 364C TRP 365C HIS 366C ILE 367C ASP 368C SER 369C GLU 370C LEU 371C ALA 372C ALA 373C GLY 374C ARG 375C ARG 376C HIS 377C VAL 378C ILE 379C THR 380C GLY 381C PRO 382C VAL 383C LYS 384C ASP 385C PRO 386C SER 387C PRO 388C SER 389C GLY 390C ARG 391C GLU 392C ASN 393C ALA 394C PHE 395C ARG 396C ILE 397C GLU 398C LYS 399C TYR 400C SER 401C GLY 402C ALA 403C GLU 404C VAL 405C HIS 406C GLU 407C TYR 408C LYS 409C LEU 410C MET 411C SER 412C CYS 413C GLY 414C ASP 415C TRP 416C CYS 417C GLN 418C ASP 419C LEU 420C GLY 421C VAL 422C PHE 423C ARG 424C ASP 425C LEU 426C LYS 427C GLY 428C GLY 429C ALA 430C TRP 431C PHE 432C LEU 433C GLY 434C ALA 435C THR 436C GLU 437C PRO 438C TYR 439C HIS 440C VAL 441C VAL 442C VAL 443C PHE 444C LYS 445C LYS 446C ALA 447C PRO 448C PRO 449C ADPPPVHDTDGHELRADANYYVLSANRAHGGGLTMAPGHGRHCPLFVSQDPNGQHDGFPVRITPYGVAPSDKIIRLSTDVRISFRAYTTCLQSTEWHIDSELAAGRRHVITGPVKDPSPSGRENAFRIEKYSGAEVHEYKLMSCGDWCQDLGVFRDLKGGAWFLGATEPYHVVVFKKAPP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A SER 9A ARG 10A VAL 11A GLN 12A ALA 13A PRO 14A ALA 15A ALA 16A HIS 17A ASN 18A ARG 19A GLY 20A LEU 21A THR 22A GLY 23A SER 24A GLY 25A VAL 26A LYS 27A VAL 28A ALA 29A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A ILE 35A SER 36A THR 38A HIS 39A PRO 40A ASP 41A LEU 42A ASN 43A ILE 44A ARG 45A GLY 46A GLY 47A ALA 48A SER 49A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A PRO 55A SER 56A THR 57A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A ALA 69A GLY 70A THR 71A ILE 72A ALA 73A ALA 74A LEU 75A ASN 76A ASN 77A SER 78A ILE 79A GLY 80A VAL 81A LEU 82A GLY 83A VAL 84A ALA 85A PRO 86A SER 87A ALA 88A GLU 89A LEU 90A TYR 91A ALA 92A VAL 93A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A GLN 109A GLY 110A LEU 111A GLU 112A TRP 113A ALA 114A GLY 115A ASN 116A ASN 117A GLY 118A MET 119A HIS 120A VAL 121A ALA 122A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A ASN 140A SER 141A ALA 142A THR 143A SER 144A ARG 145A GLY 146A VAL 147A LEU 148A VAL 149A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A GLY 159A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 172A ASN 173A ALA 174A MET 175A ALA 176A VAL 177A GLY 178A ALA 179A THR 180A ASP 181A GLN 182A ASN 183A ASN 184A ASN 185A ARG 186A ALA 187A SER 188A PHE 189A SER 190A GLN 191A TYR 192A GLY 193A ALA 194A GLY 195A LEU 196A ASP 197A ILE 198A VAL 199A ALA 200A PRO 201A GLY 202A VAL 203A ASN 204A VAL 205A GLN 206A SER 207A THR 208A TYR 209A PRO 210A GLY 211A SER 212A THR 213A TYR 214A ALA 215A SER 216A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A HIS 226A VAL 227A ALA 228A GLY 229A ALA 230A ALA 231A ALA 232A LEU 233A VAL 234A LYS 235A GLN 236A LYS 237A ASN 238A PRO 239A SER 240A TRP 241A SER 242A ASN 243A VAL 244A GLN 245A ILE 246A ARG 247A ASN 248A HIS 249A LEU 250A LYS 251A ASN 252A THR 253A ALA 254A THR 255A SER 256A LEU 257A GLY 258A SER 259A THR 260A ASN 261A LEU 262A TYR 263A GLY 264A SER 265A GLY 266A LEU 267A VAL 268A ASN 269A ALA 270A GLU 271A ALA 272A ALA 273A THR 274A AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAAT PROJECTED RECEPTOR residues for PREDICTION ALA 1A GLN 2A SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A SER 9A ARG 10A VAL 11A GLN 12A ALA 13A PRO 14A ALA 15A ALA 16A HIS 17A ASN 18A ARG 19A GLY 20A LEU 21A THR 22A GLY 23A SER 24A GLY 25A VAL 26A LYS 27A VAL 28A ALA 29A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A ILE 35A SER 36A THR 37A HIS 38A PRO 39A ASP 40A LEU 41A ASN 42A ILE 43A ARG 44A GLY 45A GLY 46A ALA 47A SER 48A PHE 49A VAL 50A PRO 51A GLY 52A GLU 53A PRO 54A SER 55A THR 56A GLN 57A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A ALA 67A GLY 68A THR 69A ILE 70A ALA 71A ALA 72A LEU 73A ASN 74A ASN 75A SER 76A ILE 77A GLY 78A VAL 79A LEU 80A GLY 81A VAL 82A ALA 83A PRO 84A SER 85A ALA 86A GLU 87A LEU 88A TYR 89A ALA 90A VAL 91A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A SER 97A GLY 98A SER 99A GLY 100A SER 101A VAL 102A SER 103A SER 104A ILE 105A ALA 106A GLN 107A GLY 108A LEU 109A GLU 110A TRP 111A ALA 112A GLY 113A ASN 114A ASN 115A GLY 116A MET 117A HIS 118A VAL 119A ALA 120A ASN 121A LEU 122A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A ASN 138A SER 139A ALA 140A THR 141A SER 142A ARG 143A GLY 144A VAL 145A LEU 146A VAL 147A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A GLY 157A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 166A ASN 167A ALA 168A MET 169A ALA 170A VAL 171A GLY 172A ALA 173A THR 174A ASP 175A GLN 176A ASN 177A ASN 178A ASN 179A ARG 180A ALA 181A SER 182A PHE 183A SER 184A GLN 185A TYR 186A GLY 187A ALA 188A GLY 189A LEU 190A ASP 191A ILE 192A VAL 193A ALA 194A PRO 195A GLY 196A VAL 197A ASN 198A VAL 199A GLN 200A SER 201A THR 202A TYR 203A PRO 204A GLY 205A SER 206A THR 207A TYR 208A ALA 209A SER 210A LEU 211A ASN 212A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A HIS 220A VAL 221A ALA 222A GLY 223A ALA 224A ALA 225A ALA 226A LEU 227A VAL 228A LYS 229A GLN 230A LYS 231A ASN 232A PRO 233A SER 234A TRP 235A SER 236A ASN 237A VAL 238A GLN 239A ILE 240A ARG 241A ASN 242A HIS 243A LEU 244A LYS 245A ASN 246A THR 247A ALA 248A THR 249A SER 250A LEU 251A GLY 252A SER 253A THR 254A ASN 255A LEU 256A TYR 257A GLY 258A SER 259A GLY 260A LEU 261A VAL 262A ASN 263A ALA 264A GLU 265A ALA 266A ALA 267A THR 268A AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAAT -------------------------------------------------------------------------------- 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: 82 Number of Clashes: 21 TARGET NATIVE CONTACTS: 82 PREDICTION NO CONTACTS: 82 of which native: 11 and non-native: 71 f(nat) = 0.1341 f(nonnat) = 0.8659 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 56 PREDICTION INTERFACE RESIDUES: 64 of which native: 49 and non-native: 15 p(IR) = 0.8750 p(OP) = 0.2344 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 89 PREDICTION INTERFACE RESIDUES: 96 of which native: 67 and non-native: 29 p(IR) = 0.7528 p(OP) = 0.3021 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 8664.50 RECEPTOR ASA: 9580.30 COMPLEX ASA: 16028.80 IA = 2216.00 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 THR 34C MET 35C ALA 36C PRO 37C HIS 42C LEU 45C HIS 55C PHE 58C PRO 59C ARG 61C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C PRO 113C ALA 181C THR 33A PRO 52A GLY 53A ASN 62A HIS 64A LEU 96A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A ILE 107A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A THR 134A LEU 135A ALA 152A GLY 154A ASN 155A SER 156A SER 166A TYR 167A PRO 168A GLN 191A TYR 209A THR 220A SER 221A TMAPHLHFPRSFRAYTTCLQSTPATPGNHLASGSGSVSISLGSPSPSTLAGNSSYPQYTS PREDICTION TYR 290C THR 303C MET 304C ALA 305C PRO 306C HIS 311C CYS 312C LEU 314C ASP 319C ASN 321C GLN 323C HIS 324C ASP 325C GLY 326C PHE 327C PRO 328C ARG 354C ALA 355C TYR 356C THR 357C THR 358C CYS 359C LEU 360C GLN 361C THR 363C GLY 429C ALA 430C PRO 448C PRO 449C THR 33A GLY 59A ASN 60A HIS 62A LEU 94A ALA 96A SER 97A GLY 98A SER 99A GLY 100A SER 101A VAL 102A ILE 105A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A GLN 176A SER 182A PHE 183A VAL 197A ASN 198A GLN 200A TYR 203A PRO 204A GLY 205A THR 207A TYR 208A ALA 209A SER 210A LEU 211A ASN 212A GLY 213A SER 215A MET 216A YTMAPHCLDNQHDGFPRAYTTCLQTGAPPTGNHLASGSGSVISLGSPSGNSGAQSFVNQYPGTYASLNGSM TARGET residue composition PRO 7 GLY 5 ALA 5 VAL 1 LEU 5 ILE 1 MET 1 PHE 2 TYR 3 TRP 0 HIS 3 CYS 1 SER 13 THR 7 ASN 2 GLN 2 ASP 0 GLU 0 LYS 0 ARG 2 UNK 0 non-polar 27 (45.0%) polar 28 (46.7%) charged 5 ( 8.3%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 6 GLY 10 ALA 6 VAL 2 LEU 5 ILE 1 MET 2 PHE 2 TYR 4 TRP 0 HIS 3 CYS 2 SER 10 THR 6 ASN 5 GLN 4 ASP 2 GLU 0 LYS 0 ARG 1 UNK 0 non-polar 34 (47.9%) polar 31 (43.7%) charged 6 ( 8.5%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 24 PREDICTION LIGAND INTERFACE RESIDUES: 29 of which native: 18 and non-native: 11 f(IR)_L = 0.7500 f(OP)_L = 0.3793 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 36 PREDICTION RECEPTOR INTERFACE RESIDUES: 42 of which native: 23 and non-native: 19 f(IR)_R = 0.6389 f(OP)_R = 0.4524 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 1393 atoms RECEPTOR contains 1741 atoms INTERFACE contains 1039 atoms INTERFACE LIGAND contains 437 atoms INTERFACE RECEPTOR contains 602 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A VAL 51A PRO 52A GLY 53A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A SER 99A GLY 100A SER 101A GLY 102A SER 103A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A GLY 127A SER 128A PRO 129A SER 130A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A SER 188A PHE 189A SER 190A GLN 191A GLY 202A TYR 209A PRO 210A LEU 217A ASN 218A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFVPGEDGNGHGTHVKVLGASGSGSVSSIALNLSLGSPSPSATLEQAVVAASGNSGASISYPARYAVGASFSQGYPLNGTSMATP TARGET INTERFACE LIGAND residues are ASP 17C ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 37C GLY 38C HIS 39C GLY 40C ARG 41C HIS 42C CYS 43C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C ARG 85C ALA 86C TYR 87C THR 88C THR 89C CYS 90C LEU 91C GLN 92C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PRO 113C VAL 114C LYS 115C ALA 161C PHE 163C ALA 178C PRO 179C PRO 180C DANYLTMAPGHGRHCPLFVSDNQHDGFPVRTISFRAYTTCLQSTEWTGPVKAFAPP -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 1039 atoms in TARGET INTERFACE 1039 atoms in PREDICTION INTERFACE (projected) 602 atoms in TARGET INTERFACE RECEPTOR 602 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 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: 67 residues out of a possible 89 overlap with TARGET LEU 31A ASP 32A THR 33A GLY 34A GLU 53A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A VAL 93A LEU 94A GLY 95A ALA 96A SER 97A GLY 98A SER 99A GLY 100A SER 101A VAL 102A SER 103A ILE 105A ASN 121A LEU 122A SER 123A LEU 124A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A LEU 133A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A VAL 171A ALA 173A SER 182A PHE 183A SER 184A GLN 185A GLY 196A TYR 203A PRO 204A LEU 211A ASN 212A GLY 213A THR 214A SER 215A MET 216A THR 218A LDTGEDGNGHGTHVVLGASGSGSVSINLSLGSPSPSLAASGNSGASISYPAVASFSQGYPLNGTSMT -------------------------------------------------------------------------------- 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 100 common out of 181 LIGAND residues M_RMSD(L) = 0.7658 -------------------------------------------------------------------------------- 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 218 common out of 269 RECEPTOR residues M_RMSD(R) = 0.6890 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 794 atoms RECEPTOR contains 1526 atoms INTERFACE contains 760 atoms INTERFACE LIGAND contains 265 atoms INTERFACE RECEPTOR contains 495 atoms TARGET INTERFACE LIGAND residues are ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGF TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 760 atoms in TARGET INTERFACE 760 atoms in PREDICTION INTERFACE (projected) 495 atoms in TARGET INTERFACE RECEPTOR 495 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 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 72 matching residues out of a possible 89 with RMSD of 0.6442 The matching residues are: TARGET VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP PREDICTION VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 49A GLU 53A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A VAL 102A SER 103A SER 104A ILE 105A ALA 106A LEU 109A ASN 121A LEU 122A SER 123A LEU 124A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 170A VAL 171A GLY 172A ALA 173A GLY 196A TYR 203A PRO 204A LEU 211A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.6890 The matching residues are: TARGET SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A SER 9A ARG 10A VAL 11A GLN 12A ALA 13A PRO 14A ALA 15A ALA 16A HIS 17A GLY 20A LEU 21A THR 22A GLY 23A SER 24A GLY 25A VAL 26A LYS 27A VAL 28A ALA 29A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A ILE 35A SER 36A THR 38A HIS 39A PRO 40A ASP 41A LEU 42A ASN 43A ILE 44A ARG 45A GLY 46A GLY 47A ALA 48A SER 49A PHE 50A GLU 54A PRO 55A SER 56A THR 57A GLN 59A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A ALA 69A GLY 70A THR 71A ILE 72A ALA 73A ALA 74A LEU 75A ASN 76A ASN 77A SER 78A ILE 79A GLY 80A VAL 81A LEU 82A GLY 83A VAL 84A ALA 85A PRO 86A SER 87A ALA 88A GLU 89A LEU 90A TYR 91A ALA 92A VAL 93A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A GLN 109A GLY 110A LEU 111A GLU 112A TRP 113A ALA 114A GLY 115A ASN 116A ASN 117A GLY 118A MET 119A HIS 120A VAL 121A ALA 122A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A ASN 140A SER 141A ALA 142A THR 143A SER 144A ARG 145A GLY 146A VAL 147A LEU 148A VAL 149A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A GLY 159A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 172A ASN 173A ALA 174A MET 175A ALA 176A VAL 177A GLY 178A ALA 179A THR 180A LEU 196A ASP 197A ILE 198A VAL 199A ALA 200A PRO 201A GLY 202A VAL 203A ASN 204A VAL 205A GLN 206A SER 207A THR 208A TYR 209A PRO 210A GLY 211A SER 212A THR 213A TYR 214A ALA 215A SER 216A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A HIS 226A VAL 227A ALA 228A GLY 229A ALA 230A ALA 231A ALA 232A LEU 233A VAL 234A LYS 235A GLN 236A LYS 237A ASN 238A SER 240A TRP 241A SER 242A ASN 243A VAL 244A GLN 245A ILE 246A ARG 247A ASN 248A HIS 249A LEU 250A LYS 251A ASN 252A THR 253A ALA 254A THR 255A SER 256A LEU 257A SVPWGISRVQAPAAHGLTGSGVKVAVLDTGISTHPDLNIRGGASFEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGAVSSIAQGLEWAGNNGMHVANLSLPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATLDIVAPGVNVQSTYPGSTYASLGTSMATPHVAGAAALVKQKNSWSNVQIRNHLKNTATSL PREDICTION SER 3A VAL 4A PRO 5A TRP 6A GLY 7A ILE 8A SER 9A ARG 10A VAL 11A GLN 12A ALA 13A PRO 14A ALA 15A ALA 16A HIS 17A GLY 20A LEU 21A THR 22A GLY 23A SER 24A GLY 25A VAL 26A LYS 27A VAL 28A ALA 29A VAL 30A LEU 31A ASP 32A THR 33A GLY 34A ILE 35A SER 36A THR 37A HIS 38A PRO 39A ASP 40A LEU 41A ASN 42A ILE 43A ARG 44A GLY 45A GLY 46A ALA 47A SER 48A PHE 49A GLU 53A PRO 54A SER 55A THR 56A GLN 57A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A ALA 67A GLY 68A THR 69A ILE 70A ALA 71A ALA 72A LEU 73A ASN 74A ASN 75A SER 76A ILE 77A GLY 78A VAL 79A LEU 80A GLY 81A VAL 82A ALA 83A PRO 84A SER 85A ALA 86A GLU 87A LEU 88A TYR 89A ALA 90A VAL 91A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A VAL 102A SER 103A SER 104A ILE 105A ALA 106A GLN 107A GLY 108A LEU 109A GLU 110A TRP 111A ALA 112A GLY 113A ASN 114A ASN 115A GLY 116A MET 117A HIS 118A VAL 119A ALA 120A ASN 121A LEU 122A SER 123A LEU 124A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A ASN 138A SER 139A ALA 140A THR 141A SER 142A ARG 143A GLY 144A VAL 145A LEU 146A VAL 147A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A GLY 157A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 166A ASN 167A ALA 168A MET 169A ALA 170A VAL 171A GLY 172A ALA 173A THR 174A LEU 190A ASP 191A ILE 192A VAL 193A ALA 194A PRO 195A GLY 196A VAL 197A ASN 198A VAL 199A GLN 200A SER 201A THR 202A TYR 203A PRO 204A GLY 205A SER 206A THR 207A TYR 208A ALA 209A SER 210A LEU 211A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A HIS 220A VAL 221A ALA 222A GLY 223A ALA 224A ALA 225A ALA 226A LEU 227A VAL 228A LYS 229A GLN 230A LYS 231A ASN 232A SER 234A TRP 235A SER 236A ASN 237A VAL 238A GLN 239A ILE 240A ARG 241A ASN 242A HIS 243A LEU 244A LYS 245A ASN 246A THR 247A ALA 248A THR 249A SER 250A LEU 251A SVPWGISRVQAPAAHGLTGSGVKVAVLDTGISTHPDLNIRGGASFEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGAVSSIAQGLEWAGNNGMHVANLSLPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATLDIVAPGVNVQSTYPGSTYASLGTSMATPHVAGAAALVKQKNSWSNVQIRNHLKNTATSL -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 100 target and 100 prediction residues TARGET LIGAND AVG COORDINATES: -12.1802 25.1751 -18.1257 PREDICTION LIGAND AVG COORDINATES: -17.0655 23.4707 7.6167 DISTANCE = 26.2573 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: 40 residues out of a possible 33 overlap with TARGET ASP 279C GLU 282C LEU 292C SER 293C ALA 294C ASN 295C MET 304C PRO 306C HIS 308C ARG 310C CYS 312C LEU 314C PHE 315C VAL 316C SER 317C GLN 318C ASP 319C PRO 320C ASN 321C GLN 323C ILE 342C ILE 343C ARG 344C PHE 353C ARG 354C TYR 356C GLU 370C LEU 371C VAL 422C DELSANMPHRCLFVSQDPNQIIRFRYELV -------------------------------------------------------------------------------- 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 100 common out of 181 LIGAND residues L_RMSD = 32.3267 -------------------------------------------------------------------------------- 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) = 138.2788 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 760 atoms in TARGET INTERFACE 760 atoms in PREDICTION INTERFACE (projected) 495 atoms in TARGET INTERFACE RECEPTOR 495 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 82 residues out of a possible 105 overlap with TARGET ASP 279C GLU 282C LEU 292C SER 293C ALA 294C ASN 295C MET 304C PRO 306C HIS 308C ARG 310C CYS 312C LEU 314C PHE 315C VAL 316C SER 317C GLN 318C ASP 319C PRO 320C ASN 321C GLN 323C ILE 342C ILE 343C ARG 344C PHE 353C ARG 354C TYR 356C GLU 370C LEU 371C VAL 422C ALA 29A VAL 30A LEU 31A ASP 32A THR 33A ALA 47A PRO 51A GLN 57A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A TYR 89A VAL 91A LYS 92A VAL 93A SER 99A GLY 100A SER 101A VAL 102A SER 103A ALA 106A HIS 118A ALA 120A ASN 121A GLY 125A SER 126A PRO 127A SER 128A PRO 129A SER 130A THR 132A LEU 133A GLU 134A ARG 143A VAL 145A LEU 146A VAL 147A VAL 148A ALA 149A ALA 150A SER 151A ASN 153A SER 154A ALA 156A SER 158A ILE 159A SER 160A TYR 161A TYR 165A ALA 166A ASN 167A LEU 190A VAL 197A ASN 198A PRO 204A THR 207A TYR 208A SER 210A LEU 211A ASN 212A DELSANMPHRCLFVSQDPNQIIRFRYELVAVLDTAPQDGNGHGTYVKVSGSVSAHANGSPSPSTLERVLVVAASNSASISYYANLVNPTYSLN -------------------------------------------------------------------------------- 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 82 matching residues out of a possible 105 with RMSD of 10.9882 The matching residues are: TARGET ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP PREDICTION ALA 287C ASN 288C TYR 290C LEU 302C THR 303C MET 304C ALA 305C PRO 313C LEU 314C PHE 315C VAL 316C SER 317C ASP 319C ASN 321C GLN 323C HIS 324C ASP 325C GLY 326C PHE 327C PRO 328C VAL 329C ARG 330C THR 332C ILE 351C SER 352C PHE 353C SER 362C THR 363C GLU 364C TRP 365C THR 380C GLY 381C PHE 432C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 49A GLU 53A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A VAL 102A SER 103A SER 104A ILE 105A ALA 106A LEU 109A ASN 121A LEU 122A SER 123A LEU 124A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 170A VAL 171A GLY 172A ALA 173A GLY 196A TYR 203A PRO 204A LEU 211A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP -------------------------------------------------------------------------------- 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 105 common out of 146 INTERFACE residues I_RMSD = 10.9882 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 3283 atoms CALPHA contains 450 atoms BACKBONE contains 1800 atoms LIGAND contains 794 atoms RECEPTOR contains 1526 atoms INTERFACE contains 760 atoms INTERFACE LIGAND contains 265 atoms INTERFACE RECEPTOR contains 495 atoms TARGET INTERFACE RECEPTOR residues are VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A VLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP TARGET INTERFACE LIGAND residues are ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGF -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 760 atoms in TARGET INTERFACE 760 atoms in PREDICTION INTERFACE (projected) 495 atoms in TARGET INTERFACE RECEPTOR 495 atoms in PREDICTION INTERFACE RECEPTOR (projected) 794 atoms in TARGET LIGAND 794 atoms in PREDICTION LIGAND (projected) 1526 atoms in TARGET RECEPTOR 1526 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 105 matching residues out of a possible 105 with RMSD of 12.1061 The matching residues are: TARGET ALA 18C ASN 19C TYR 21C LEU 33C THR 34C MET 35C ALA 36C PRO 44C LEU 45C PHE 46C VAL 47C SER 48C ASP 50C ASN 52C GLN 54C HIS 55C ASP 56C GLY 57C PHE 58C PRO 59C VAL 60C ARG 61C THR 63C ILE 82C SER 83C PHE 84C SER 93C THR 94C GLU 95C TRP 96C THR 111C GLY 112C PHE 163C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 50A GLU 54A ASP 60A GLY 61A ASN 62A GLY 63A HIS 64A GLY 65A THR 66A HIS 67A VAL 68A LYS 94A VAL 95A LEU 96A GLY 97A ALA 98A VAL 104A SER 105A SER 106A ILE 107A ALA 108A LEU 111A ASN 123A LEU 124A SER 125A LEU 126A PRO 131A SER 132A ALA 133A THR 134A LEU 135A GLU 136A GLN 137A ALA 138A VAL 139A VAL 150A ALA 151A ALA 152A SER 153A GLY 154A ASN 155A SER 156A GLY 157A ALA 158A SER 164A ILE 165A SER 166A TYR 167A PRO 168A ALA 169A ARG 170A TYR 171A ALA 176A VAL 177A GLY 178A ALA 179A GLY 202A TYR 209A PRO 210A LEU 217A GLY 219A THR 220A SER 221A MET 222A ALA 223A THR 224A PRO 225A ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP PREDICTION ALA 287C ASN 288C TYR 290C LEU 302C THR 303C MET 304C ALA 305C PRO 313C LEU 314C PHE 315C VAL 316C SER 317C ASP 319C ASN 321C GLN 323C HIS 324C ASP 325C GLY 326C PHE 327C PRO 328C VAL 329C ARG 330C THR 332C ILE 351C SER 352C PHE 353C SER 362C THR 363C GLU 364C TRP 365C THR 380C GLY 381C PHE 432C VAL 30A LEU 31A ASP 32A THR 33A GLY 34A PHE 49A GLU 53A ASP 58A GLY 59A ASN 60A GLY 61A HIS 62A GLY 63A THR 64A HIS 65A VAL 66A LYS 92A VAL 93A LEU 94A GLY 95A ALA 96A VAL 102A SER 103A SER 104A ILE 105A ALA 106A LEU 109A ASN 121A LEU 122A SER 123A LEU 124A PRO 129A SER 130A ALA 131A THR 132A LEU 133A GLU 134A GLN 135A ALA 136A VAL 137A VAL 148A ALA 149A ALA 150A SER 151A GLY 152A ASN 153A SER 154A GLY 155A ALA 156A SER 158A ILE 159A SER 160A TYR 161A PRO 162A ALA 163A ARG 164A TYR 165A ALA 170A VAL 171A GLY 172A ALA 173A GLY 196A TYR 203A PRO 204A LEU 211A GLY 213A THR 214A SER 215A MET 216A ALA 217A THR 218A PRO 219A ANYLTMAPLFVSDNQHDGFPVRTISFSTEWTGFVLDTGFEDGNGHGTHVKVLGAVSSIALNLSLPSATLEQAVVAASGNSGASISYPARYAVGAGYPLGTSMATP -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 105 common out of 146 SIDE-CHAIN residues S_RMSD = 12.1061 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- track = 55ba15a4562a8b137f0f58fe859a2d3c fnat = 0.1341 lrmsd = 32.3267 irmsdbb = 10.9882 classification = incorrect