-------------------------------------------------------------------------------- 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 4673 atoms CALPHA contains 578 atoms BACKBONE contains 2312 atoms LIGAND contains 1652 atoms RECEPTOR contains 3021 atoms INTERFACE contains 958 atoms INTERFACE LIGAND contains 425 atoms INTERFACE RECEPTOR contains 533 atoms PREDICTION INTERFACE RECEPTOR residues are LYS 169B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B THR 199B THR 215B SER 216B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B VAL 244B ASP 261B LYS 263B ILE 264B PHE 265B ALA 266B TRP 267B ASP 268B THR 271B GLY 272B LYS 273B ASN 274B LEU 275B SER 276B THR 277B PHE 278B ASP 279B GLY 343B ASP 344B SER 435B LEU 436B KFGDVYEPILGHVSMLTTSDRDEHIKISHQCFIVDKWLFGHKHFVDKIFAWDTGKNLSTFDGDSL PREDICTION INTERFACE LIGAND residues are PRO 73A GLN 74A ASP 75A MET 76A TRP 78A MET 125A ARG 159A GLY 160A ASN 161A ALA 162A MET 163A LYS 164A PHE 165A LEU 166A PRO 167A ASN 168A PHE 169A PHE 170A GLU 171A LYS 172A GLY 173A GLN 174A HIS 192A LYS 193A ALA 194A ARG 195A ILE 196A ILE 197A THR 198A ASN 199A THR 200A LEU 201A LEU 202A SER 203A GLU 204A TYR 205A ALA 206A TYR 207A VAL 208A LEU 209A GLU 211A HIS 235A PRO 236A LEU 237A PHE 238A ARG 279A THR 282A PRO 283A ALA 284A ILE 285A LEU 286A PQDMWMRGNAMKFLPNFFEKGQHKARIITNTLLSEYAYVLEHPLFRTPAIL -------------------------------------------------------------------------------- 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 73A GLN 74A ASP 75A MET 76A ILE 127A ASN 161A ALA 162A MET 163A LYS 164A PHE 165A LEU 166A ASN 168A PHE 169A PHE 170A GLU 171A LYS 172A GLY 173A GLN 174A ALA 194A ARG 195A ILE 196A ILE 197A THR 198A ASN 199A THR 200A LEU 201A LEU 202A SER 203A GLU 204A TYR 205A ALA 206A TYR 207A VAL 208A LEU 209A GLU 211A TRP 227A LYS 230A HIS 231A GLU 234A HIS 235A PRO 236A LEU 237A PHE 238A ARG 279A LEU 280A PRO 281A THR 282A PRO 283A ALA 284A ILE 285A LEU 286A ASP 168B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B THR 215B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B TYR 253B PHE 265B TRP 267B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B 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 168B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B THR 215B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B TYR 253B PHE 265B TRP 267B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B 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 73A GLN 74A ASP 75A MET 76A ASP 77A TRP 78A SER 79A LYS 80A LEU 81A TYR 82A PRO 83A TYR 84A TYR 85A LYS 86A GLN 92A MET 93A THR 94A LYS 95A LYS 96A VAL 97A THR 98A ILE 99A ALA 100A ASP 101A ILE 102A GLY 103A CYS 104A GLY 105A PHE 106A GLY 107A GLY 108A LEU 109A MET 110A ILE 111A ASP 112A LEU 113A SER 114A PRO 115A ALA 116A PHE 117A PRO 118A GLU 119A ASP 120A LEU 121A ILE 122A LEU 123A GLY 124A MET 125A GLU 126A ILE 127A ARG 128A VAL 129A GLN 130A VAL 131A THR 132A ASN 133A TYR 134A VAL 135A GLU 136A ASP 137A ARG 138A ILE 139A ILE 140A ALA 141A LEU 142A ARG 143A ASN 144A ASN 145A THR 146A ALA 147A SER 148A LYS 149A HIS 150A GLY 151A PHE 152A GLN 153A ASN 154A ILE 155A ASN 156A VAL 157A LEU 158A ARG 159A GLY 160A ASN 161A ALA 162A MET 163A LYS 164A PHE 165A LEU 166A ASN 168A PHE 169A PHE 170A GLU 171A LYS 172A GLY 173A GLN 174A LEU 175A SER 176A LYS 177A MET 178A PHE 179A PHE 180A CYS 181A PHE 182A PRO 183A ASP 184A PRO 185A ALA 194A ARG 195A ILE 196A ILE 197A THR 198A ASN 199A THR 200A LEU 201A LEU 202A SER 203A GLU 204A TYR 205A ALA 206A TYR 207A VAL 208A LEU 209A LYS 210A GLU 211A GLY 212A GLY 213A VAL 214A VAL 215A TYR 216A THR 217A ILE 218A THR 219A ASP 220A VAL 221A LYS 222A ASP 223A LEU 224A HIS 225A GLU 226A TRP 227A MET 228A VAL 229A LYS 230A HIS 231A LEU 232A GLU 233A GLU 234A HIS 235A PRO 236A LEU 237A PHE 238A GLU 239A ARG 240A LEU 241A SER 242A LYS 243A GLU 244A TRP 245A GLU 246A GLU 247A ASN 248A ASP 249A GLU 250A CYS 251A VAL 252A LYS 253A ILE 254A MET 255A ARG 256A ASN 257A ALA 258A THR 259A ASP 271A LYS 272A PHE 273A VAL 274A ALA 275A CYS 276A PHE 277A THR 278A ARG 279A LEU 280A PRO 281A THR 282A PRO 283A ALA 284A ILE 285A LEU 286A 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 2B VAL 3B ILE 4B HIS 5B PRO 6B LEU 7B GLN 8B ASN 9B LEU 10B LEU 11B THR 12B SER 13B ARG 14B ASP 15B GLY 16B SER 17B LEU 18B VAL 19B PHE 20B ALA 21B ILE 22B ILE 23B LYS 24B ASN 25B CYS 26B ILE 27B LEU 28B SER 29B PHE 30B LYS 31B TYR 32B GLN 33B SER 34B PRO 35B ASN 36B HIS 37B TRP 38B GLU 39B PHE 40B ALA 41B GLY 42B LYS 43B TRP 44B SER 45B ASP 46B ASP 47B PHE 48B PRO 100B ILE 101B TYR 102B SER 103B TYR 104B ILE 105B ARG 106B ASN 107B LEU 108B ARG 109B LEU 110B THR 111B SER 112B ASP 113B GLU 114B SER 115B ARG 116B LEU 117B ILE 118B ALA 119B CYS 120B ALA 121B ASP 122B SER 123B ASP 124B LYS 125B SER 126B LEU 127B LEU 128B VAL 129B PHE 130B ASP 131B VAL 132B ASP 133B LYS 134B THR 135B SER 136B LYS 137B ASN 138B VAL 139B LEU 140B LYS 141B LEU 142B ARG 143B LYS 144B ARG 145B PHE 146B CYS 147B PHE 148B SER 149B LYS 150B ARG 151B PRO 152B ASN 153B ALA 154B ILE 155B SER 156B ILE 157B ALA 158B GLU 159B ASP 160B ASP 161B THR 162B THR 163B VAL 164B ILE 165B ILE 166B ALA 167B ASP 168B LYS 169B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B SER 175B ILE 176B ASP 177B ILE 178B ASN 179B SER 180B ILE 181B PRO 182B GLU 183B GLU 184B LYS 185B PHE 186B THR 187B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B THR 199B ASP 200B VAL 201B HIS 202B LEU 203B ILE 204B LYS 205B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B ILE 213B ILE 214B THR 215B SER 216B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B VAL 244B SER 245B SER 246B ILE 247B CYS 248B CYS 249B GLY 250B LYS 251B ASP 252B TYR 253B LEU 254B LEU 255B LEU 256B SER 257B ALA 258B GLY 259B GLY 260B ASP 261B ASP 262B LYS 263B ILE 264B PHE 265B ALA 266B TRP 267B ASP 268B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B LEU 275B SER 276B THR 277B PHE 278B ASP 279B TYR 280B ASN 281B SER 282B LEU 283B ILE 284B LYS 285B PRO 286B TYR 287B LEU 288B ASN 289B ASP 290B GLN 291B HIS 292B LEU 293B ALA 294B PRO 295B ILE 305B ILE 306B GLU 307B PHE 308B ALA 309B VAL 310B SER 311B LYS 312B ILE 313B ILE 314B LYS 315B SER 316B LYS 317B ASN 318B LEU 319B PRO 320B PHE 321B VAL 322B ALA 323B PHE 324B PHE 325B VAL 326B GLU 327B ALA 328B THR 329B LYS 330B CYS 331B ILE 332B ILE 333B ILE 334B LEU 335B GLU 336B MET 337B SER 338B GLU 339B LYS 340B GLN 341B LYS 342B GLY 343B ASP 344B LEU 345B ALA 346B LEU 347B LYS 348B GLN 349B ILE 350B ILE 351B THR 352B PHE 353B PRO 354B TYR 355B ASN 356B VAL 357B ILE 358B SER 359B LEU 360B SER 361B ALA 362B HIS 363B ASN 364B ASP 365B GLU 366B PHE 367B GLN 368B VAL 369B THR 370B LEU 371B ASP 372B ASN 373B LYS 374B GLU 375B SER 376B SER 377B GLY 378B VAL 379B GLN 380B LYS 381B ASN 382B PHE 383B ALA 384B LYS 385B PHE 386B ILE 387B GLU 388B TYR 389B ASN 390B LEU 391B ASN 392B GLU 393B ASN 394B SER 395B PHE 396B VAL 397B VAL 398B ASN 399B ASN 400B GLU 401B LYS 402B SER 403B ASN 404B GLU 405B PHE 406B ASP 407B SER 408B ALA 409B ILE 410B ILE 411B GLN 412B SER 413B VAL 414B GLN 415B GLY 416B ASP 417B SER 418B ASN 419B LEU 420B VAL 421B THR 422B LYS 423B LYS 424B GLU 425B GLU 426B ILE 427B TYR 428B PRO 429B LEU 430B TYR 431B ASN 432B VAL 433B SER 434B SER 435B LEU 436B 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: 48 Number of Clashes: 7 TARGET NATIVE CONTACTS: 49 PREDICTION NO CONTACTS: 48 of which native: 3 and non-native: 45 f(nat) = 0.0612 f(nonnat) = 0.9375 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 51 PREDICTION INTERFACE RESIDUES: 51 of which native: 44 and non-native: 7 p(IR) = 0.8627 p(OP) = 0.1373 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 61 PREDICTION INTERFACE RESIDUES: 65 of which native: 47 and non-native: 18 p(IR) = 0.7705 p(OP) = 0.2769 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 11156.40 RECEPTOR ASA: 16846.50 COMPLEX ASA: 26280.20 IA = 1722.70 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET 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 73A GLN 74A ASP 75A LYS 164A PHE 165A PRO 167A ASN 168A PHE 169A LYS 172A ARG 195A ILE 196A THR 198A THR 200A LEU 201A SER 203A GLU 204A TYR 207A HIS 235A LEU 237A THR 282A ILE 285A LEU 286A ASP 172B GLY 193B HIS 194B VAL 195B SER 196B MET 197B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B LYS 223B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B PHE 238B GLY 239B HIS 240B LYS 241B LYS 263B PHE 265B TRP 267B LYS 273B ASN 274B LEU 275B SER 276B THR 277B PQDKFPNFKRITTLSEYHLTILDGHVSMDRDEHKFIVDKWFGHKKFWKNLST 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 2 GLY 2 ALA 0 VAL 2 LEU 4 ILE 3 MET 1 PHE 5 TYR 1 TRP 2 HIS 4 CYS 0 SER 3 THR 4 ASN 2 GLN 1 ASP 5 GLU 2 LYS 7 ARG 2 UNK 0 non-polar 21 (40.4%) polar 11 (21.2%) charged 20 (38.5%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 22 PREDICTION LIGAND INTERFACE RESIDUES: 22 of which native: 15 and non-native: 7 f(IR)_L = 0.6818 f(OP)_L = 0.3182 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 24 PREDICTION RECEPTOR INTERFACE RESIDUES: 30 of which native: 16 and non-native: 14 f(IR)_R = 0.6667 f(OP)_R = 0.4667 -------------------------------------------------------------------------------- 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: 47 residues out of a possible 61 overlap with TARGET PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B THR 215B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B PHE 265B TRP 267B THR 271B GLY 272B LYS 273B ASN 274B FGDVYEPILGHVSMLTDRDEHIKISHQCFIVDKWLFGHKHFFWTGKN -------------------------------------------------------------------------------- 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) = 0.8156 -------------------------------------------------------------------------------- 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 168B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B THR 215B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B TYR 253B PHE 265B TRP 267B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B 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 3B ILE 4B HIS 5B PRO 6B LEU 7B GLN 8B ASN 9B LEU 10B LEU 11B THR 12B SER 13B ARG 14B ASP 15B GLY 16B SER 17B LEU 18B VAL 19B PHE 20B ALA 21B ILE 22B ILE 23B LYS 24B ASN 25B CYS 26B ILE 27B LEU 28B SER 29B PHE 30B LYS 31B TYR 32B GLN 33B SER 34B PRO 35B ASN 36B HIS 37B TRP 38B GLU 39B PHE 40B ALA 41B GLY 42B LYS 43B TRP 44B SER 45B ASP 46B ASP 47B PHE 48B PRO 100B ILE 101B TYR 102B SER 103B TYR 104B ILE 105B ARG 106B ASN 107B LEU 108B ARG 109B LEU 110B THR 111B SER 112B ASP 113B GLU 114B SER 115B ARG 116B LEU 117B ILE 118B ALA 119B CYS 120B ALA 121B ASP 122B SER 123B ASP 124B LYS 125B SER 126B LEU 127B LEU 128B VAL 129B PHE 130B ASP 131B VAL 132B ASP 133B LYS 134B THR 135B SER 136B LYS 137B ASN 138B VAL 139B LEU 140B LYS 141B LEU 142B ARG 143B LYS 144B ARG 145B PHE 146B CYS 147B PHE 148B SER 149B LYS 150B ARG 151B PRO 152B ASN 153B ALA 154B ILE 155B SER 156B ILE 157B ALA 158B GLU 159B ASP 160B ASP 161B THR 162B THR 163B VAL 164B ILE 165B ILE 166B ALA 167B ASP 168B LYS 169B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B SER 175B ILE 176B ASP 177B ILE 178B ASN 179B SER 180B ILE 181B PRO 182B GLU 183B GLU 184B LYS 185B PHE 186B THR 187B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B THR 199B ASP 200B VAL 201B HIS 202B LEU 203B ILE 204B LYS 205B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B ILE 213B ILE 214B THR 215B SER 216B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B VAL 244B SER 245B SER 246B ILE 247B CYS 248B CYS 249B GLY 250B LYS 251B ASP 252B TYR 253B LEU 254B LEU 255B LEU 256B SER 257B ALA 258B GLY 259B GLY 260B ASP 261B ASP 262B LYS 263B ILE 264B PHE 265B ALA 266B TRP 267B ASP 268B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B LEU 275B SER 276B THR 277B PHE 278B ASP 279B TYR 280B ASN 281B SER 282B LEU 283B ILE 284B LYS 285B PRO 286B TYR 287B ALA 309B VAL 310B SER 311B LYS 312B ILE 313B ILE 314B LYS 315B SER 316B LYS 317B ASN 318B LEU 319B PRO 320B PHE 321B VAL 322B ALA 323B PHE 324B PHE 325B VAL 326B GLU 327B ALA 328B THR 329B LYS 330B CYS 331B ILE 332B ILE 333B ILE 334B LEU 335B GLU 336B MET 337B SER 338B GLU 339B LYS 340B GLN 341B LYS 342B GLY 343B ASP 344B LEU 345B ALA 346B LEU 347B LYS 348B GLN 349B ILE 350B ILE 351B THR 352B PHE 353B PRO 354B TYR 355B ASN 356B VAL 357B ILE 358B SER 359B LEU 360B SER 361B ALA 362B HIS 363B ASN 364B ASP 365B GLU 366B PHE 367B GLN 368B VAL 369B THR 370B LEU 371B ASP 372B ASN 373B LYS 374B GLU 375B SER 376B SER 377B GLY 378B VAL 379B GLN 380B LYS 381B ASN 382B PHE 383B ALA 384B LYS 385B PHE 386B ILE 387B GLU 388B TYR 389B ASN 390B LEU 391B ASN 392B GLU 393B ASN 394B SER 395B PHE 396B VAL 397B VAL 398B ASN 399B ASN 400B GLU 401B LYS 402B SER 403B ASN 404B GLU 405B PHE 406B ASP 407B SER 408B ALA 409B ILE 410B ILE 411B GLN 412B SER 413B VAL 414B GLN 415B GLY 416B ASP 417B SER 418B ASN 419B LEU 420B VAL 421B THR 422B LYS 423B LYS 424B GLU 425B GLU 426B ILE 427B TYR 428B PRO 429B LEU 430B TYR 431B ASN 432B VAL 433B SER 434B SER 435B 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: -9.2064 24.7639 31.7729 DISTANCE = 10.3170 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: 26 residues out of a possible 30 overlap with TARGET VAL 195B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ILE 247B CYS 248B CYS 249B GLY 250B LYS 251B ASP 252B TYR 253B LEU 255B LEU 256B ALA 258B ASN 274B THR 277B PHE 278B ASP 279B TYR 280B VHYPQCFIVICCGKDYLLANTFDY -------------------------------------------------------------------------------- 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 = 21.2991 -------------------------------------------------------------------------------- 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) = 90.9082 -------------------------------------------------------------------------------- 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: 72 residues out of a possible 91 overlap with TARGET VAL 195B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ILE 247B CYS 248B CYS 249B GLY 250B LYS 251B ASP 252B TYR 253B LEU 255B LEU 256B ALA 258B ASN 274B THR 277B PHE 278B ASP 279B TYR 280B LYS 172A GLN 174A LEU 175A SER 176A LYS 177A ARG 195A ILE 196A ILE 197A THR 198A ASN 199A THR 200A LEU 201A LEU 202A LEU 209A LYS 210A GLU 211A GLY 213A VAL 214A THR 217A ILE 218A THR 219A ASP 220A VAL 221A LYS 222A ASP 223A LEU 224A HIS 225A GLU 226A TRP 227A MET 228A LYS 230A HIS 231A LEU 232A GLU 233A GLU 234A HIS 235A PRO 236A PHE 238A GLU 239A ARG 240A ARG 256A THR 259A GLU 261A LYS 263A LYS 264A VHYPQCFIVICCGKDYLLANTFDYKQLSKRIITNTLLLKEGVTITDVKDLHEWMKHLEEHPFERRTEKK -------------------------------------------------------------------------------- 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 72 matching residues out of a possible 91 with RMSD of 7.9628 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 127A PHE 165A LEU 166A ASN 168A PHE 169A PHE 170A GLU 171A LYS 172A GLY 173A GLN 174A ASN 199A THR 200A LEU 201A LEU 202A SER 203A GLU 204A TYR 205A ALA 206A TYR 207A VAL 208A LEU 209A GLU 211A TRP 227A LYS 230A HIS 231A GLU 234A HIS 235A PRO 236A LEU 237A PHE 238A ASP 168B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B THR 215B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B TYR 253B PHE 265B TRP 267B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B 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 = 7.9628 -------------------------------------------------------------------------------- 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 8.5471 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 127A PHE 165A LEU 166A ASN 168A PHE 169A PHE 170A GLU 171A LYS 172A GLY 173A GLN 174A ASN 199A THR 200A LEU 201A LEU 202A SER 203A GLU 204A TYR 205A ALA 206A TYR 207A VAL 208A LEU 209A GLU 211A TRP 227A LYS 230A HIS 231A GLU 234A HIS 235A PRO 236A LEU 237A PHE 238A ASP 168B PHE 170B GLY 171B ASP 172B VAL 173B TYR 174B GLN 188B GLU 189B PRO 190B ILE 191B LEU 192B GLY 193B HIS 194B VAL 195B SER 196B MET 197B LEU 198B ASP 206B SER 207B ASP 208B GLY 209B HIS 210B GLN 211B PHE 212B THR 215B ASP 217B ARG 218B ASP 219B GLU 220B HIS 221B ILE 222B LYS 223B ILE 224B SER 225B HIS 226B TYR 227B PRO 228B GLN 229B CYS 230B PHE 231B ILE 232B VAL 233B ASP 234B LYS 235B TRP 236B LEU 237B PHE 238B GLY 239B HIS 240B LYS 241B HIS 242B PHE 243B TYR 253B PHE 265B TRP 267B TRP 269B LYS 270B THR 271B GLY 272B LYS 273B ASN 274B 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 = 8.5471 -------------------------------------------------------------------------------- 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 = 0.0612 lrmsd = 21.2991 irmsdbb = 7.9628 classification = incorrect