-------------------------------------------------------------------------------- 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 4610 atoms CALPHA contains 571 atoms BACKBONE contains 2284 atoms LIGAND contains 1572 atoms RECEPTOR contains 3038 atoms INTERFACE contains 954 atoms INTERFACE LIGAND contains 428 atoms INTERFACE RECEPTOR contains 526 atoms TARGET INTERFACE RECEPTOR residues are ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN TARGET INTERFACE LIGAND residues are PRO 73F GLN 74F ASP 75F MET 76F ILE 127F ASN 161F ALA 162F MET 163F LYS 164F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ALA 194F ARG 195F ILE 196F ILE 197F THR 198F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F ARG 279F LEU 280F PRO 281F THR 282F PRO 283F ALA 284F ILE 285F LEU 286F PQDMINAMKFLNFFEKGQARIITNTLLSEYAYVLEWKHEHPLFRLPTPAIL -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Matching the following chains: LIGAND: Target: F Prediction: A RECEPTOR: Target: D Prediction: B Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 T F: PQDMDWSKLYPYYKNAENGQMTKKVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRNNTASKHGFQNINVLRGNAMKFL-NFFEKGQLSKMFFCFPDP--ARIITNTLLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIMRNAT-----------DKFVACFTRLPTPAIL P A: PQDMDWSKLYPYYK-----QMTKKVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRNNTASKHGFQNINVLRGNAMKFLPNFFEKGQLSKMFFCFPDPHKARIITNTLLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIMRNATEEGKKVERKKGDKFVACFTRLPTPAIL RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 370 T D: SVIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYLNDQHLAPPRIIEFAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSSL P B: SVIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYLNDQHLAP--IIEFAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSSL Alternative match returns: "DFBA" -------------------------------------------------------------------------------- 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 F: PQDM..................................................I.................................NAMKFLNFFEKGQ...........ARIITNTLLSEYAYVL.E...............W..KH..EHPLF.............................RLPTPAIL T F: PQDMDWSKLYPYYKNAENGQMTKKVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRNNTASKHGFQNINVLRGNAMKFLNFFEKGQLSKMFFCFPDPARIITNTLLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIMRNATDKFVACFTRLPTPAIL C F: PQDMDWSKLYPYYK-----QMTKKVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRNNTASKHGFQNINVLRGNAMKFLNFFEKGQLSKMFFCFPDPARIITNTLLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIMRNATdk-------------- S F: ..................KVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRN...SKHGFQNINVLR..........FEKGQLSKMFFCFPD..........LLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIM................KFVACFTRLPT.... I D: ...................................................................................................................D.FGDVY.............QEPILGHVSML.......DSDGHQF..T.DRDEHIKISHYPQCFIVDKWLFGHKHF.........Y...........F.W.WKTGKN........................................................................................................................................................... T D: SVIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYLNDQHLAPPRIIEFAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSSL C D: -VIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPY--------------AVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSS- S D: SVIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYLNDQHLAPPRIIEFAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSSL -------------------------------------------------------------------------------- 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 A with TARGET CHAIN F: 90.90 % RECEPTOR PREDICTION CHAIN B with TARGET CHAIN D: 99.50 % -------------------------------------------------------------------------------- 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 4672 atoms CALPHA contains 578 atoms BACKBONE contains 2312 atoms LIGAND contains 1652 atoms RECEPTOR contains 3020 atoms INTERFACE contains 1212 atoms INTERFACE LIGAND contains 543 atoms INTERFACE RECEPTOR contains 669 atoms PREDICTION INTERFACE RECEPTOR residues are THR 11B SER 12B ARG 13B ASP 14B GLY 15B SER 16B LEU 17B VAL 18B TYR 31B GLN 32B SER 33B PRO 34B ASN 35B HIS 36B TRP 37B GLU 113B LYS 133B LYS 204B ASP 205B SER 206B ASP 207B CYS 248B GLY 249B LYS 250B ASP 251B TYR 252B LEU 253B LEU 254B LEU 255B TRP 266B ASP 267B LYS 269B LEU 274B LYS 314B SER 315B LYS 316B ASN 317B LEU 318B PRO 319B PHE 320B VAL 321B LEU 334B GLU 335B MET 336B SER 337B GLU 338B LYS 339B GLN 340B LYS 341B GLY 342B ASP 343B LEU 344B ALA 345B LEU 346B LYS 347B GLN 348B ALA 361B HIS 362B ASN 363B ASP 364B GLU 365B PHE 366B GLN 367B PHE 385B ILE 386B GLU 387B TYR 388B ASN 389B LEU 390B ASN 391B GLU 392B ASN 393B SER 394B PHE 395B VAL 396B VAL 397B ASN 398B ASN 399B GLU 400B LYS 401B SER 402B TSRDGSLVYQSPNHWEKKDSDCGKDYLLLWDKLKSKNLPFVLEMSEKQKGDLALKQAHNDEFQFIEYNLNENSFVVNNEKS PREDICTION INTERFACE LIGAND residues are PRO 1A GLN 2A ASP 3A MET 4A ASP 5A TRP 6A SER 7A LYS 8A LEU 9A TYR 10A PRO 11A TYR 12A LYS 14A GLN 15A MET 16A VAL 20A ILE 45A LEU 46A GLY 47A MET 48A GLU 49A ILE 50A ARG 51A VAL 52A GLN 53A VAL 54A THR 55A ASN 56A TYR 57A VAL 58A GLU 59A ASP 60A ARG 61A ILE 62A ILE 63A ALA 64A ARG 66A ASN 67A PHE 75A GLN 76A ILE 78A ASN 79A VAL 80A LEU 81A ARG 82A GLY 83A ASN 84A ALA 85A MET 86A LYS 87A PHE 88A LEU 89A PRO 90A ASN 91A PHE 92A PHE 93A GLU 94A ASP 107A HIS 115A LYS 116A ALA 117A ARG 118A ILE 119A GLU 127A PQDMDWSKLYPYKQMVILGMEIRVQVTNYVEDRIIARNFQINVLRGNAMKFLPNFFEDHKARIE -------------------------------------------------------------------------------- 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 PRO 73F GLN 74F ASP 75F MET 76F ILE 127F ASN 161F ALA 162F MET 163F LYS 164F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ALA 194F ARG 195F ILE 196F ILE 197F THR 198F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F ARG 279F LEU 280F PRO 281F THR 282F PRO 283F ALA 284F ILE 285F LEU 286F ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D PQDMINAMKFLNFFEKGQARIITNTLLSEYAYVLEWKHEHPLFRLPTPAILDFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN PROJECTED INTERFACE residues for PREDICTION PRO 1A GLN 2A ASP 3A MET 4A ILE 50A ASN 84A ALA 85A MET 86A LYS 87A PHE 88A LEU 89A ASN 91A PHE 92A PHE 93A GLU 94A LYS 95A GLY 96A GLN 97A ALA 117A ARG 118A ILE 119A ILE 120A THR 121A ASN 122A THR 123A LEU 124A LEU 125A SER 126A GLU 127A TYR 128A ALA 129A TYR 130A VAL 131A LEU 132A GLU 134A TRP 150A LYS 153A HIS 154A GLU 157A HIS 158A PRO 159A LEU 160A PHE 161A ARG 202A LEU 203A PRO 204A THR 205A PRO 206A ALA 207A ILE 208A LEU 209A ASP 167B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B THR 214B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B TYR 252B PHE 264B TRP 266B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B PQDMINAMKFLNFFEKGQARIITNTLLSEYAYVLEWKHEHPLFRLPTPAILDFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN -------------------------------------------------------------------------------- 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 ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN PROJECTED RECEPTOR INTERFACE residues for PREDICTION ASP 167B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B THR 214B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B TYR 252B PHE 264B TRP 266B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET PRO 73F GLN 74F ASP 75F MET 76F ASP 77F TRP 78F SER 79F LYS 80F LEU 81F TYR 82F PRO 83F TYR 84F TYR 85F LYS 86F GLN 92F MET 93F THR 94F LYS 95F LYS 96F VAL 97F THR 98F ILE 99F ALA 100F ASP 101F ILE 102F GLY 103F CYS 104F GLY 105F PHE 106F GLY 107F GLY 108F LEU 109F MET 110F ILE 111F ASP 112F LEU 113F SER 114F PRO 115F ALA 116F PHE 117F PRO 118F GLU 119F ASP 120F LEU 121F ILE 122F LEU 123F GLY 124F MET 125F GLU 126F ILE 127F ARG 128F VAL 129F GLN 130F VAL 131F THR 132F ASN 133F TYR 134F VAL 135F GLU 136F ASP 137F ARG 138F ILE 139F ILE 140F ALA 141F LEU 142F ARG 143F ASN 144F ASN 145F THR 146F ALA 147F SER 148F LYS 149F HIS 150F GLY 151F PHE 152F GLN 153F ASN 154F ILE 155F ASN 156F VAL 157F LEU 158F ARG 159F GLY 160F ASN 161F ALA 162F MET 163F LYS 164F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F LEU 175F SER 176F LYS 177F MET 178F PHE 179F PHE 180F CYS 181F PHE 182F PRO 183F ASP 184F PRO 185F ALA 194F ARG 195F ILE 196F ILE 197F THR 198F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F LYS 210F GLU 211F GLY 212F GLY 213F VAL 214F VAL 215F TYR 216F THR 217F ILE 218F THR 219F ASP 220F VAL 221F LYS 222F ASP 223F LEU 224F HIS 225F GLU 226F TRP 227F MET 228F VAL 229F LYS 230F HIS 231F LEU 232F GLU 233F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F GLU 239F ARG 240F LEU 241F SER 242F LYS 243F GLU 244F TRP 245F GLU 246F GLU 247F ASN 248F ASP 249F GLU 250F CYS 251F VAL 252F LYS 253F ILE 254F MET 255F ARG 256F ASN 257F ALA 258F THR 259F ASP 271F LYS 272F PHE 273F VAL 274F ALA 275F CYS 276F PHE 277F THR 278F ARG 279F LEU 280F PRO 281F THR 282F PRO 283F ALA 284F ILE 285F LEU 286F PQDMDWSKLYPYYKQMTKKVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRNNTASKHGFQNINVLRGNAMKFLNFFEKGQLSKMFFCFPDPARIITNTLLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIMRNATDKFVACFTRLPTPAIL PROJECTED LIGAND residues for PREDICTION PRO 1A GLN 2A ASP 3A MET 4A ASP 5A TRP 6A SER 7A LYS 8A LEU 9A TYR 10A PRO 11A TYR 12A TYR 13A LYS 14A GLN 15A MET 16A THR 17A LYS 18A LYS 19A VAL 20A THR 21A ILE 22A ALA 23A ASP 24A ILE 25A GLY 26A CYS 27A GLY 28A PHE 29A GLY 30A GLY 31A LEU 32A MET 33A ILE 34A ASP 35A LEU 36A SER 37A PRO 38A ALA 39A PHE 40A PRO 41A GLU 42A ASP 43A LEU 44A ILE 45A LEU 46A GLY 47A MET 48A GLU 49A ILE 50A ARG 51A VAL 52A GLN 53A VAL 54A THR 55A ASN 56A TYR 57A VAL 58A GLU 59A ASP 60A ARG 61A ILE 62A ILE 63A ALA 64A LEU 65A ARG 66A ASN 67A ASN 68A THR 69A ALA 70A SER 71A LYS 72A HIS 73A GLY 74A PHE 75A GLN 76A ASN 77A ILE 78A ASN 79A VAL 80A LEU 81A ARG 82A GLY 83A ASN 84A ALA 85A MET 86A LYS 87A PHE 88A LEU 89A ASN 91A PHE 92A PHE 93A GLU 94A LYS 95A GLY 96A GLN 97A LEU 98A SER 99A LYS 100A MET 101A PHE 102A PHE 103A CYS 104A PHE 105A PRO 106A ASP 107A PRO 108A ALA 117A ARG 118A ILE 119A ILE 120A THR 121A ASN 122A THR 123A LEU 124A LEU 125A SER 126A GLU 127A TYR 128A ALA 129A TYR 130A VAL 131A LEU 132A LYS 133A GLU 134A GLY 135A GLY 136A VAL 137A VAL 138A TYR 139A THR 140A ILE 141A THR 142A ASP 143A VAL 144A LYS 145A ASP 146A LEU 147A HIS 148A GLU 149A TRP 150A MET 151A VAL 152A LYS 153A HIS 154A LEU 155A GLU 156A GLU 157A HIS 158A PRO 159A LEU 160A PHE 161A GLU 162A ARG 163A LEU 164A SER 165A LYS 166A GLU 167A TRP 168A GLU 169A GLU 170A ASN 171A ASP 172A GLU 173A CYS 174A VAL 175A LYS 176A ILE 177A MET 178A ARG 179A ASN 180A ALA 181A THR 182A ASP 194A LYS 195A PHE 196A VAL 197A ALA 198A CYS 199A PHE 200A THR 201A ARG 202A LEU 203A PRO 204A THR 205A PRO 206A ALA 207A ILE 208A LEU 209A PQDMDWSKLYPYYKQMTKKVTIADIGCGFGGLMIDLSPAFPEDLILGMEIRVQVTNYVEDRIIALRNNTASKHGFQNINVLRGNAMKFLNFFEKGQLSKMFFCFPDPARIITNTLLSEYAYVLKEGGVVYTITDVKDLHEWMVKHLEEHPLFERLSKEWEENDECVKIMRNATDKFVACFTRLPTPAIL -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET SER 2D VAL 3D ILE 4D HIS 5D PRO 6D LEU 7D GLN 8D ASN 9D LEU 10D LEU 11D THR 12D SER 13D ARG 14D ASP 15D GLY 16D SER 17D LEU 18D VAL 19D PHE 20D ALA 21D ILE 22D ILE 23D LYS 24D ASN 25D CYS 26D ILE 27D LEU 28D SER 29D PHE 30D LYS 31D TYR 32D GLN 33D SER 34D PRO 35D ASN 36D HIS 37D TRP 38D GLU 39D PHE 40D ALA 41D GLY 42D LYS 43D TRP 44D SER 45D ASP 46D ASP 47D PHE 48D PRO 100D ILE 101D TYR 102D SER 103D TYR 104D ILE 105D ARG 106D ASN 107D LEU 108D ARG 109D LEU 110D THR 111D SER 112D ASP 113D GLU 114D SER 115D ARG 116D LEU 117D ILE 118D ALA 119D CYS 120D ALA 121D ASP 122D SER 123D ASP 124D LYS 125D SER 126D LEU 127D LEU 128D VAL 129D PHE 130D ASP 131D VAL 132D ASP 133D LYS 134D THR 135D SER 136D LYS 137D ASN 138D VAL 139D LEU 140D LYS 141D LEU 142D ARG 143D LYS 144D ARG 145D PHE 146D CYS 147D PHE 148D SER 149D LYS 150D ARG 151D PRO 152D ASN 153D ALA 154D ILE 155D SER 156D ILE 157D ALA 158D GLU 159D ASP 160D ASP 161D THR 162D THR 163D VAL 164D ILE 165D ILE 166D ALA 167D ASP 168D LYS 169D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D SER 175D ILE 176D ASP 177D ILE 178D ASN 179D SER 180D ILE 181D PRO 182D GLU 183D GLU 184D LYS 185D PHE 186D THR 187D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D THR 199D ASP 200D VAL 201D HIS 202D LEU 203D ILE 204D LYS 205D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D ILE 213D ILE 214D THR 215D SER 216D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D VAL 244D SER 245D SER 246D ILE 247D CYS 248D CYS 249D GLY 250D LYS 251D ASP 252D TYR 253D LEU 254D LEU 255D LEU 256D SER 257D ALA 258D GLY 259D GLY 260D ASP 261D ASP 262D LYS 263D ILE 264D PHE 265D ALA 266D TRP 267D ASP 268D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D LEU 275D SER 276D THR 277D PHE 278D ASP 279D TYR 280D ASN 281D SER 282D LEU 283D ILE 284D LYS 285D PRO 286D TYR 287D LEU 288D ASN 289D ASP 290D GLN 291D HIS 292D LEU 293D ALA 294D PRO 295D ILE 305D ILE 306D GLU 307D PHE 308D ALA 309D VAL 310D SER 311D LYS 312D ILE 313D ILE 314D LYS 315D SER 316D LYS 317D ASN 318D LEU 319D PRO 320D PHE 321D VAL 322D ALA 323D PHE 324D PHE 325D VAL 326D GLU 327D ALA 328D THR 329D LYS 330D CYS 331D ILE 332D ILE 333D ILE 334D LEU 335D GLU 336D MET 337D SER 338D GLU 339D LYS 340D GLN 341D LYS 342D GLY 343D ASP 344D LEU 345D ALA 346D LEU 347D LYS 348D GLN 349D ILE 350D ILE 351D THR 352D PHE 353D PRO 354D TYR 355D ASN 356D VAL 357D ILE 358D SER 359D LEU 360D SER 361D ALA 362D HIS 363D ASN 364D ASP 365D GLU 366D PHE 367D GLN 368D VAL 369D THR 370D LEU 371D ASP 372D ASN 373D LYS 374D GLU 375D SER 376D SER 377D GLY 378D VAL 379D GLN 380D LYS 381D ASN 382D PHE 383D ALA 384D LYS 385D PHE 386D ILE 387D GLU 388D TYR 389D ASN 390D LEU 391D ASN 392D GLU 393D ASN 394D SER 395D PHE 396D VAL 397D VAL 398D ASN 399D ASN 400D GLU 401D LYS 402D SER 403D ASN 404D GLU 405D PHE 406D ASP 407D SER 408D ALA 409D ILE 410D ILE 411D GLN 412D SER 413D VAL 414D GLN 415D GLY 416D ASP 417D SER 418D ASN 419D LEU 420D VAL 421D THR 422D LYS 423D LYS 424D GLU 425D GLU 426D ILE 427D TYR 428D PRO 429D LEU 430D TYR 431D ASN 432D VAL 433D SER 434D SER 435D LEU 436D SVIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYLNDQHLAPIIEFAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSSL PROJECTED RECEPTOR residues for PREDICTION SER 1B VAL 2B ILE 3B HIS 4B PRO 5B LEU 6B GLN 7B ASN 8B LEU 9B LEU 10B THR 11B SER 12B ARG 13B ASP 14B GLY 15B SER 16B LEU 17B VAL 18B PHE 19B ALA 20B ILE 21B ILE 22B LYS 23B ASN 24B CYS 25B ILE 26B LEU 27B SER 28B PHE 29B LYS 30B TYR 31B GLN 32B SER 33B PRO 34B ASN 35B HIS 36B TRP 37B GLU 38B PHE 39B ALA 40B GLY 41B LYS 42B TRP 43B SER 44B ASP 45B ASP 46B PHE 47B PRO 99B ILE 100B TYR 101B SER 102B TYR 103B ILE 104B ARG 105B ASN 106B LEU 107B ARG 108B LEU 109B THR 110B SER 111B ASP 112B GLU 113B SER 114B ARG 115B LEU 116B ILE 117B ALA 118B CYS 119B ALA 120B ASP 121B SER 122B ASP 123B LYS 124B SER 125B LEU 126B LEU 127B VAL 128B PHE 129B ASP 130B VAL 131B ASP 132B LYS 133B THR 134B SER 135B LYS 136B ASN 137B VAL 138B LEU 139B LYS 140B LEU 141B ARG 142B LYS 143B ARG 144B PHE 145B CYS 146B PHE 147B SER 148B LYS 149B ARG 150B PRO 151B ASN 152B ALA 153B ILE 154B SER 155B ILE 156B ALA 157B GLU 158B ASP 159B ASP 160B THR 161B THR 162B VAL 163B ILE 164B ILE 165B ALA 166B ASP 167B LYS 168B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B SER 174B ILE 175B ASP 176B ILE 177B ASN 178B SER 179B ILE 180B PRO 181B GLU 182B GLU 183B LYS 184B PHE 185B THR 186B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B THR 198B ASP 199B VAL 200B HIS 201B LEU 202B ILE 203B LYS 204B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B ILE 212B ILE 213B THR 214B SER 215B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B VAL 243B SER 244B SER 245B ILE 246B CYS 247B CYS 248B GLY 249B LYS 250B ASP 251B TYR 252B LEU 253B LEU 254B LEU 255B SER 256B ALA 257B GLY 258B GLY 259B ASP 260B ASP 261B LYS 262B ILE 263B PHE 264B ALA 265B TRP 266B ASP 267B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B LEU 274B SER 275B THR 276B PHE 277B ASP 278B TYR 279B ASN 280B SER 281B LEU 282B ILE 283B LYS 284B PRO 285B TYR 286B LEU 287B ASN 288B ASP 289B GLN 290B HIS 291B LEU 292B ALA 293B PRO 294B ILE 304B ILE 305B GLU 306B PHE 307B ALA 308B VAL 309B SER 310B LYS 311B ILE 312B ILE 313B LYS 314B SER 315B LYS 316B ASN 317B LEU 318B PRO 319B PHE 320B VAL 321B ALA 322B PHE 323B PHE 324B VAL 325B GLU 326B ALA 327B THR 328B LYS 329B CYS 330B ILE 331B ILE 332B ILE 333B LEU 334B GLU 335B MET 336B SER 337B GLU 338B LYS 339B GLN 340B LYS 341B GLY 342B ASP 343B LEU 344B ALA 345B LEU 346B LYS 347B GLN 348B ILE 349B ILE 350B THR 351B PHE 352B PRO 353B TYR 354B ASN 355B VAL 356B ILE 357B SER 358B LEU 359B SER 360B ALA 361B HIS 362B ASN 363B ASP 364B GLU 365B PHE 366B GLN 367B VAL 368B THR 369B LEU 370B ASP 371B ASN 372B LYS 373B GLU 374B SER 375B SER 376B GLY 377B VAL 378B GLN 379B LYS 380B ASN 381B PHE 382B ALA 383B LYS 384B PHE 385B ILE 386B GLU 387B TYR 388B ASN 389B LEU 390B ASN 391B GLU 392B ASN 393B SER 394B PHE 395B VAL 396B VAL 397B ASN 398B ASN 399B GLU 400B LYS 401B SER 402B ASN 403B GLU 404B PHE 405B ASP 406B SER 407B ALA 408B ILE 409B ILE 410B GLN 411B SER 412B VAL 413B GLN 414B GLY 415B ASP 416B SER 417B ASN 418B LEU 419B VAL 420B THR 421B LYS 422B LYS 423B GLU 424B GLU 425B ILE 426B TYR 427B PRO 428B LEU 429B TYR 430B ASN 431B VAL 432B SER 433B SER 434B LEU 435B SVIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYLNDQHLAPIIEFAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSSL -------------------------------------------------------------------------------- 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: 83 Number of Clashes: 22 TARGET NATIVE CONTACTS: 49 PREDICTION NO CONTACTS: 83 of which native: 0 and non-native: 83 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 51 PREDICTION INTERFACE RESIDUES: 64 of which native: 19 and non-native: 45 p(IR) = 0.3725 p(OP) = 0.7031 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 61 PREDICTION INTERFACE RESIDUES: 81 of which native: 6 and non-native: 75 p(IR) = 0.0984 p(OP) = 0.9259 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 11425.10 RECEPTOR ASA: 16735.40 COMPLEX ASA: 25819.20 IA = 2341.30 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 PRO 73F ASN 161F MET 163F LYS 164F PHE 165F LEU 166F ASN 168F LYS 172F ASN 199F THR 200F LEU 201F SER 203F GLU 204F TYR 207F GLU 234F HIS 235F PRO 236F LEU 237F THR 282F PRO 283F ILE 285F LEU 286F ASP 172D GLU 189D PRO 190D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D ASP 208D HIS 210D ASP 219D GLU 220D HIS 221D LYS 223D HIS 226D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D PHE 238D PNMKFLNKNTLSEYEHPLTPILDEPLGHVSDHDEHKHQCFIVDKWF PREDICTION PRO 1A GLN 2A ASP 3A MET 4A ASP 5A LYS 8A LEU 9A PRO 11A LYS 14A GLN 15A ILE 50A ARG 51A VAL 52A GLN 53A THR 55A ASN 56A GLU 59A ILE 62A ILE 63A ARG 66A ASN 79A VAL 80A LEU 81A ARG 82A GLY 83A ASN 84A LYS 87A PHE 88A ASN 91A PHE 92A HIS 115A LYS 116A ALA 117A ILE 119A ARG 13B ASP 14B GLY 15B TYR 31B PRO 34B SER 206B LYS 250B ASP 251B LYS 314B LYS 316B ASN 317B LEU 318B PRO 319B PHE 320B GLU 335B MET 336B SER 337B GLU 338B LYS 339B LYS 341B LYS 347B HIS 362B ASN 363B ASP 364B GLU 365B GLU 387B TYR 388B ASN 389B LEU 390B ASN 391B GLU 392B ASN 393B VAL 396B ASN 398B GLU 400B LYS 401B PQDMDKLPKQIRVQTNEIIRNVLRGNKFNFHKAIRDGYPSKDKKNLPFEMSEKKKHNDEEYNLNENVNEK TARGET residue composition PRO 4 GLY 1 ALA 0 VAL 2 LEU 5 ILE 2 MET 1 PHE 3 TYR 1 TRP 1 HIS 5 CYS 1 SER 2 THR 2 ASN 3 GLN 1 ASP 4 GLU 4 LYS 4 ARG 0 UNK 0 non-polar 19 (41.3%) polar 10 (21.7%) charged 17 (37.0%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 4 GLY 2 ALA 1 VAL 3 LEU 4 ILE 4 MET 2 PHE 3 TYR 2 TRP 0 HIS 2 CYS 0 SER 2 THR 1 ASN 10 GLN 3 ASP 5 GLU 7 LYS 11 ARG 4 UNK 0 non-polar 23 (32.9%) polar 18 (25.7%) charged 29 (41.4%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 22 PREDICTION LIGAND INTERFACE RESIDUES: 34 of which native: 5 and non-native: 29 f(IR)_L = 0.2273 f(OP)_L = 0.8529 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 24 PREDICTION RECEPTOR INTERFACE RESIDUES: 36 of which native: 0 and non-native: 36 f(IR)_R = 0.0000 f(OP)_R = 1.0000 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 4610 atoms CALPHA contains 571 atoms BACKBONE contains 2284 atoms LIGAND contains 1413 atoms RECEPTOR contains 2907 atoms INTERFACE contains 893 atoms INTERFACE LIGAND contains 367 atoms INTERFACE RECEPTOR contains 526 atoms TARGET INTERFACE RECEPTOR residues are ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN TARGET INTERFACE LIGAND residues are PRO 73F GLN 74F ASP 75F MET 76F ILE 127F ASN 161F ALA 162F MET 163F LYS 164F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ALA 194F ARG 195F ILE 196F ILE 197F THR 198F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F PQDMINAMKFLNFFEKGQARIITNTLLSEYAYVLEWKHEHPLF -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 892 atoms in TARGET INTERFACE 892 atoms in PREDICTION INTERFACE (projected) 526 atoms in TARGET INTERFACE RECEPTOR 526 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1061 atoms in TARGET LIGAND 1061 atoms in PREDICTION LIGAND (projected) 2907 atoms in TARGET RECEPTOR 2907 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: 6 residues out of a possible 61 overlap with TARGET ASP 205B SER 206B ASP 207B TYR 252B TRP 266B LYS 269B DSDYWK -------------------------------------------------------------------------------- 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 130 common out of 194 LIGAND residues M_RMSD(L) = 0.6287 -------------------------------------------------------------------------------- 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 361 common out of 377 RECEPTOR residues M_RMSD(R) = 0.0386 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 4610 atoms CALPHA contains 571 atoms BACKBONE contains 2284 atoms LIGAND contains 554 atoms RECEPTOR contains 2907 atoms INTERFACE contains 661 atoms INTERFACE LIGAND contains 135 atoms INTERFACE RECEPTOR contains 526 atoms TARGET INTERFACE LIGAND residues are ILE 127F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F IFLNFFEKGQNTLLSEYAYVLEWKHEHPLF TARGET INTERFACE RECEPTOR residues are ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 791 atoms in TARGET INTERFACE 791 atoms in PREDICTION INTERFACE (projected) 526 atoms in TARGET INTERFACE RECEPTOR 526 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1061 atoms in TARGET LIGAND 1061 atoms in PREDICTION LIGAND (projected) 2907 atoms in TARGET RECEPTOR 2907 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 61 matching residues out of a possible 61 with RMSD of 0.0464 The matching residues are: TARGET ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN PREDICTION ASP 167B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B THR 214B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B TYR 252B PHE 264B TRP 266B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.0386 The matching residues are: TARGET VAL 3D ILE 4D HIS 5D PRO 6D LEU 7D GLN 8D ASN 9D LEU 10D LEU 11D THR 12D SER 13D ARG 14D ASP 15D GLY 16D SER 17D LEU 18D VAL 19D PHE 20D ALA 21D ILE 22D ILE 23D LYS 24D ASN 25D CYS 26D ILE 27D LEU 28D SER 29D PHE 30D LYS 31D TYR 32D GLN 33D SER 34D PRO 35D ASN 36D HIS 37D TRP 38D GLU 39D PHE 40D ALA 41D GLY 42D LYS 43D TRP 44D SER 45D ASP 46D ASP 47D PHE 48D PRO 100D ILE 101D TYR 102D SER 103D TYR 104D ILE 105D ARG 106D ASN 107D LEU 108D ARG 109D LEU 110D THR 111D SER 112D ASP 113D GLU 114D SER 115D ARG 116D LEU 117D ILE 118D ALA 119D CYS 120D ALA 121D ASP 122D SER 123D ASP 124D LYS 125D SER 126D LEU 127D LEU 128D VAL 129D PHE 130D ASP 131D VAL 132D ASP 133D LYS 134D THR 135D SER 136D LYS 137D ASN 138D VAL 139D LEU 140D LYS 141D LEU 142D ARG 143D LYS 144D ARG 145D PHE 146D CYS 147D PHE 148D SER 149D LYS 150D ARG 151D PRO 152D ASN 153D ALA 154D ILE 155D SER 156D ILE 157D ALA 158D GLU 159D ASP 160D ASP 161D THR 162D THR 163D VAL 164D ILE 165D ILE 166D ALA 167D ASP 168D LYS 169D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D SER 175D ILE 176D ASP 177D ILE 178D ASN 179D SER 180D ILE 181D PRO 182D GLU 183D GLU 184D LYS 185D PHE 186D THR 187D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D THR 199D ASP 200D VAL 201D HIS 202D LEU 203D ILE 204D LYS 205D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D ILE 213D ILE 214D THR 215D SER 216D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D VAL 244D SER 245D SER 246D ILE 247D CYS 248D CYS 249D GLY 250D LYS 251D ASP 252D TYR 253D LEU 254D LEU 255D LEU 256D SER 257D ALA 258D GLY 259D GLY 260D ASP 261D ASP 262D LYS 263D ILE 264D PHE 265D ALA 266D TRP 267D ASP 268D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D LEU 275D SER 276D THR 277D PHE 278D ASP 279D TYR 280D ASN 281D SER 282D LEU 283D ILE 284D LYS 285D PRO 286D TYR 287D ALA 309D VAL 310D SER 311D LYS 312D ILE 313D ILE 314D LYS 315D SER 316D LYS 317D ASN 318D LEU 319D PRO 320D PHE 321D VAL 322D ALA 323D PHE 324D PHE 325D VAL 326D GLU 327D ALA 328D THR 329D LYS 330D CYS 331D ILE 332D ILE 333D ILE 334D LEU 335D GLU 336D MET 337D SER 338D GLU 339D LYS 340D GLN 341D LYS 342D GLY 343D ASP 344D LEU 345D ALA 346D LEU 347D LYS 348D GLN 349D ILE 350D ILE 351D THR 352D PHE 353D PRO 354D TYR 355D ASN 356D VAL 357D ILE 358D SER 359D LEU 360D SER 361D ALA 362D HIS 363D ASN 364D ASP 365D GLU 366D PHE 367D GLN 368D VAL 369D THR 370D LEU 371D ASP 372D ASN 373D LYS 374D GLU 375D SER 376D SER 377D GLY 378D VAL 379D GLN 380D LYS 381D ASN 382D PHE 383D ALA 384D LYS 385D PHE 386D ILE 387D GLU 388D TYR 389D ASN 390D LEU 391D ASN 392D GLU 393D ASN 394D SER 395D PHE 396D VAL 397D VAL 398D ASN 399D ASN 400D GLU 401D LYS 402D SER 403D ASN 404D GLU 405D PHE 406D ASP 407D SER 408D ALA 409D ILE 410D ILE 411D GLN 412D SER 413D VAL 414D GLN 415D GLY 416D ASP 417D SER 418D ASN 419D LEU 420D VAL 421D THR 422D LYS 423D LYS 424D GLU 425D GLU 426D ILE 427D TYR 428D PRO 429D LEU 430D TYR 431D ASN 432D VAL 433D SER 434D SER 435D VIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSS PREDICTION VAL 2B ILE 3B HIS 4B PRO 5B LEU 6B GLN 7B ASN 8B LEU 9B LEU 10B THR 11B SER 12B ARG 13B ASP 14B GLY 15B SER 16B LEU 17B VAL 18B PHE 19B ALA 20B ILE 21B ILE 22B LYS 23B ASN 24B CYS 25B ILE 26B LEU 27B SER 28B PHE 29B LYS 30B TYR 31B GLN 32B SER 33B PRO 34B ASN 35B HIS 36B TRP 37B GLU 38B PHE 39B ALA 40B GLY 41B LYS 42B TRP 43B SER 44B ASP 45B ASP 46B PHE 47B PRO 99B ILE 100B TYR 101B SER 102B TYR 103B ILE 104B ARG 105B ASN 106B LEU 107B ARG 108B LEU 109B THR 110B SER 111B ASP 112B GLU 113B SER 114B ARG 115B LEU 116B ILE 117B ALA 118B CYS 119B ALA 120B ASP 121B SER 122B ASP 123B LYS 124B SER 125B LEU 126B LEU 127B VAL 128B PHE 129B ASP 130B VAL 131B ASP 132B LYS 133B THR 134B SER 135B LYS 136B ASN 137B VAL 138B LEU 139B LYS 140B LEU 141B ARG 142B LYS 143B ARG 144B PHE 145B CYS 146B PHE 147B SER 148B LYS 149B ARG 150B PRO 151B ASN 152B ALA 153B ILE 154B SER 155B ILE 156B ALA 157B GLU 158B ASP 159B ASP 160B THR 161B THR 162B VAL 163B ILE 164B ILE 165B ALA 166B ASP 167B LYS 168B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B SER 174B ILE 175B ASP 176B ILE 177B ASN 178B SER 179B ILE 180B PRO 181B GLU 182B GLU 183B LYS 184B PHE 185B THR 186B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B THR 198B ASP 199B VAL 200B HIS 201B LEU 202B ILE 203B LYS 204B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B ILE 212B ILE 213B THR 214B SER 215B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B VAL 243B SER 244B SER 245B ILE 246B CYS 247B CYS 248B GLY 249B LYS 250B ASP 251B TYR 252B LEU 253B LEU 254B LEU 255B SER 256B ALA 257B GLY 258B GLY 259B ASP 260B ASP 261B LYS 262B ILE 263B PHE 264B ALA 265B TRP 266B ASP 267B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B LEU 274B SER 275B THR 276B PHE 277B ASP 278B TYR 279B ASN 280B SER 281B LEU 282B ILE 283B LYS 284B PRO 285B TYR 286B ALA 308B VAL 309B SER 310B LYS 311B ILE 312B ILE 313B LYS 314B SER 315B LYS 316B ASN 317B LEU 318B PRO 319B PHE 320B VAL 321B ALA 322B PHE 323B PHE 324B VAL 325B GLU 326B ALA 327B THR 328B LYS 329B CYS 330B ILE 331B ILE 332B ILE 333B LEU 334B GLU 335B MET 336B SER 337B GLU 338B LYS 339B GLN 340B LYS 341B GLY 342B ASP 343B LEU 344B ALA 345B LEU 346B LYS 347B GLN 348B ILE 349B ILE 350B THR 351B PHE 352B PRO 353B TYR 354B ASN 355B VAL 356B ILE 357B SER 358B LEU 359B SER 360B ALA 361B HIS 362B ASN 363B ASP 364B GLU 365B PHE 366B GLN 367B VAL 368B THR 369B LEU 370B ASP 371B ASN 372B LYS 373B GLU 374B SER 375B SER 376B GLY 377B VAL 378B GLN 379B LYS 380B ASN 381B PHE 382B ALA 383B LYS 384B PHE 385B ILE 386B GLU 387B TYR 388B ASN 389B LEU 390B ASN 391B GLU 392B ASN 393B SER 394B PHE 395B VAL 396B VAL 397B ASN 398B ASN 399B GLU 400B LYS 401B SER 402B ASN 403B GLU 404B PHE 405B ASP 406B SER 407B ALA 408B ILE 409B ILE 410B GLN 411B SER 412B VAL 413B GLN 414B GLY 415B ASP 416B SER 417B ASN 418B LEU 419B VAL 420B THR 421B LYS 422B LYS 423B GLU 424B GLU 425B ILE 426B TYR 427B PRO 428B LEU 429B TYR 430B ASN 431B VAL 432B SER 433B SER 434B VIHPLQNLLTSRDGSLVFAIIKNCILSFKYQSPNHWEFAGKWSDDFPIYSYIRNLRLTSDESRLIACADSDKSLLVFDVDKTSKNVLKLRKRFCFSKRPNAISIAEDDTTVIIADKFGDVYSIDINSIPEEKFTQEPILGHVSMLTDVHLIKDSDGHQFIITSDRDEHIKISHYPQCFIVDKWLFGHKHFVSSICCGKDYLLLSAGGDDKIFAWDWKTGKNLSTFDYNSLIKPYAVSKIIKSKNLPFVAFFVEATKCIIILEMSEKQKGDLALKQIITFPYNVISLSAHNDEFQVTLDNKESSGVQKNFAKFIEYNLNENSFVVNNEKSNEFDSAIIQSVQGDSNLVTKKEEIYPLYNVSS -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 130 target and 130 prediction residues TARGET LIGAND AVG COORDINATES: -15.5809 17.3747 35.1204 PREDICTION LIGAND AVG COORDINATES: 16.8458 -31.9838 5.1849 DISTANCE = 66.2109 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: 32 residues out of a possible 30 overlap with TARGET PHE 29B LYS 30B TYR 31B GLN 32B LYS 42B TRP 43B SER 44B ASP 45B PHE 47B PRO 99B ARG 108B LEU 109B THR 110B FKYQKWSDFPRLT -------------------------------------------------------------------------------- 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 130 common out of 194 LIGAND residues L_RMSD = 69.4882 -------------------------------------------------------------------------------- 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) = 129.6481 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 791 atoms in TARGET INTERFACE 791 atoms in PREDICTION INTERFACE (projected) 526 atoms in TARGET INTERFACE RECEPTOR 526 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1061 atoms in TARGET LIGAND 1061 atoms in PREDICTION LIGAND (projected) 2907 atoms in TARGET RECEPTOR 2907 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 14 residues out of a possible 91 overlap with TARGET PHE 29B LYS 30B TYR 31B GLN 32B LYS 42B TRP 43B SER 44B ASP 45B PHE 47B PRO 99B ARG 108B LEU 109B THR 110B GLU 59A ASP 60A ARG 61A THR 69A SER 71A LYS 72A HIS 73A ILE 78A ASN 79A LEU 81A ARG 82A ALA 85A MET 86A LYS 87A PHE 88A LEU 89A PRO 90A ASN 91A PHE 92A PHE 93A GLU 94A LYS 95A GLY 96A GLN 97A HIS 115A LYS 116A ALA 117A ARG 118A FKYQKWSDFPRLTEDRTSKHINLRAMKFLPNFFEKGQHKAR -------------------------------------------------------------------------------- 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 14 matching residues out of a possible 91 with RMSD of 17.6855 The matching residues are: TARGET ILE 127F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D IFLNFFEKGQNTLLSEYAYVLEWKHEHPLFDFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN PREDICTION ILE 50A PHE 88A LEU 89A ASN 91A PHE 92A PHE 93A GLU 94A LYS 95A GLY 96A GLN 97A ASN 122A THR 123A LEU 124A LEU 125A SER 126A GLU 127A TYR 128A ALA 129A TYR 130A VAL 131A LEU 132A GLU 134A TRP 150A LYS 153A HIS 154A GLU 157A HIS 158A PRO 159A LEU 160A PHE 161A ASP 167B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B THR 214B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B TYR 252B PHE 264B TRP 266B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B IFLNFFEKGQNTLLSEYAYVLEWKHEHPLFDFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN -------------------------------------------------------------------------------- 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 91 common out of 112 INTERFACE residues I_RMSD = 17.6855 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 4610 atoms CALPHA contains 571 atoms BACKBONE contains 2284 atoms LIGAND contains 554 atoms RECEPTOR contains 2907 atoms INTERFACE contains 661 atoms INTERFACE LIGAND contains 135 atoms INTERFACE RECEPTOR contains 526 atoms TARGET INTERFACE RECEPTOR residues are ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D DFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN TARGET INTERFACE LIGAND residues are ILE 127F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F IFLNFFEKGQNTLLSEYAYVLEWKHEHPLF -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 791 atoms in TARGET INTERFACE 791 atoms in PREDICTION INTERFACE (projected) 526 atoms in TARGET INTERFACE RECEPTOR 526 atoms in PREDICTION INTERFACE RECEPTOR (projected) 1061 atoms in TARGET LIGAND 1061 atoms in PREDICTION LIGAND (projected) 2907 atoms in TARGET RECEPTOR 2907 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 91 matching residues out of a possible 91 with RMSD of 18.5686 The matching residues are: TARGET ILE 127F PHE 165F LEU 166F ASN 168F PHE 169F PHE 170F GLU 171F LYS 172F GLY 173F GLN 174F ASN 199F THR 200F LEU 201F LEU 202F SER 203F GLU 204F TYR 205F ALA 206F TYR 207F VAL 208F LEU 209F GLU 211F TRP 227F LYS 230F HIS 231F GLU 234F HIS 235F PRO 236F LEU 237F PHE 238F ASP 168D PHE 170D GLY 171D ASP 172D VAL 173D TYR 174D GLN 188D GLU 189D PRO 190D ILE 191D LEU 192D GLY 193D HIS 194D VAL 195D SER 196D MET 197D LEU 198D ASP 206D SER 207D ASP 208D GLY 209D HIS 210D GLN 211D PHE 212D THR 215D ASP 217D ARG 218D ASP 219D GLU 220D HIS 221D ILE 222D LYS 223D ILE 224D SER 225D HIS 226D TYR 227D PRO 228D GLN 229D CYS 230D PHE 231D ILE 232D VAL 233D ASP 234D LYS 235D TRP 236D LEU 237D PHE 238D GLY 239D HIS 240D LYS 241D HIS 242D PHE 243D TYR 253D PHE 265D TRP 267D TRP 269D LYS 270D THR 271D GLY 272D LYS 273D ASN 274D IFLNFFEKGQNTLLSEYAYVLEWKHEHPLFDFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN PREDICTION ILE 50A PHE 88A LEU 89A ASN 91A PHE 92A PHE 93A GLU 94A LYS 95A GLY 96A GLN 97A ASN 122A THR 123A LEU 124A LEU 125A SER 126A GLU 127A TYR 128A ALA 129A TYR 130A VAL 131A LEU 132A GLU 134A TRP 150A LYS 153A HIS 154A GLU 157A HIS 158A PRO 159A LEU 160A PHE 161A ASP 167B PHE 169B GLY 170B ASP 171B VAL 172B TYR 173B GLN 187B GLU 188B PRO 189B ILE 190B LEU 191B GLY 192B HIS 193B VAL 194B SER 195B MET 196B LEU 197B ASP 205B SER 206B ASP 207B GLY 208B HIS 209B GLN 210B PHE 211B THR 214B ASP 216B ARG 217B ASP 218B GLU 219B HIS 220B ILE 221B LYS 222B ILE 223B SER 224B HIS 225B TYR 226B PRO 227B GLN 228B CYS 229B PHE 230B ILE 231B VAL 232B ASP 233B LYS 234B TRP 235B LEU 236B PHE 237B GLY 238B HIS 239B LYS 240B HIS 241B PHE 242B TYR 252B PHE 264B TRP 266B TRP 268B LYS 269B THR 270B GLY 271B LYS 272B ASN 273B IFLNFFEKGQNTLLSEYAYVLEWKHEHPLFDFGDVYQEPILGHVSMLDSDGHQFTDRDEHIKISHYPQCFIVDKWLFGHKHFYFWWKTGKN -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 91 common out of 112 SIDE-CHAIN residues S_RMSD = 18.5686 -------------------------------------------------------------------------------- E V A L U A T I O N C L A S S I F I C A T I O N -------------------------------------------------------------------------------- fnat = 0.0000 lrmsd = 69.4882 irmsdbb = 17.6855 classification = incorrect