-------------------------------------------------------------------------------- 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 7945 atoms CALPHA contains 983 atoms BACKBONE contains 3932 atoms LIGAND contains 828 atoms RECEPTOR contains 7117 atoms INTERFACE contains 962 atoms INTERFACE LIGAND contains 261 atoms INTERFACE RECEPTOR contains 701 atoms TARGET INTERFACE RECEPTOR residues are PRO 5M ARG 6M ALA 7M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M GLN 62M GLU 64M LYS 65M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M THR 198M GLY 199M PHE 200M THR 201M ASN 202M MET 203M GLN 204M PHE 205M LEU 206M GLY 207M LEU 208M ALA 209M ALA 210M ASP 211M ALA 213M ALA 221M ASN 222M LEU 223M ILE 224M SER 225M SER 226M ILE 227M GLN 228M THR 229M ASP 230M GLU 231M SER 232M ARG 233M HIS 234M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M GLN 288M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M ILE 299M GLY 300M GLN 301M PHE 302M GLU 303M ARG 304M SER 305M LEU 306M ASP 308M LEU 309M PRAYERYDEPYKTSEYSIQEKMDRHAILTFSFETGFTNMQFLGLAADAANLISSIQTDESRHAQQGGPALQQFYEWIIGQFERSLDL TARGET INTERFACE LIGAND residues are GLU 27A MET 44A CYS 45A PRO 46A HIS 47A GLN 48A GLU 49A ILE 50A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A GLY 78A ILE 79A ASN 80A PRO 81A ASP 82A ASP 83A ALA 84A PRO 107A ASN 108A LYS 109A ALA 110A ALA 111A ALA 112A EMCPHQEILEGITCRAHLWTFGINPDDAPNKAAA -------------------------------------------------------------------------------- D E F I N I N G M A T C H I N G C H A I N S -------------------------------------------------------------------------------- Chain names: A B C L Renamed to : A B C L Matching the following chains: LIGAND: Target: A Prediction: L RECEPTOR: Target: M N O Prediction: A B C Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 110 T A: SFEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEILLSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEYPVEVKGDDIYVSTKGILPNKAAA P L: SFEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEILLSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEYPVEVKGDDIYVSTKGILPNKA-- RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 410 420 430 440 450 460 470 480 T M: -MHPRADWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKC P A: AMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKC 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 T N: SFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPMNLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSML-- P B: SFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPMNLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSMLSS 0 10 20 30 40 50 60 70 T O: --FPVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSTELFPRDMTIAESGLNPTEVIDVVF-- P C: SAFPVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSTELFPR-MTIAESGLNPTEVIDVVFEE Alternative match returns: "AMNOLABC" -------------------------------------------------------------------------------- C O N S E R V A T I O N o f S E Q U E N C E -------------------------------------------------------------------------------- (I)nterface residues (T)arget sequence (C)ommon residues (S)tructurally invariant residues I A: .........................E................MCPHQEIL..EG......ITCRAHLWTF......GINPDDA......................PNKAAA T A: SFEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEILLSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEYPVEVKGDDIYVSTKGILPNKAAA C A: -FEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEILLSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEY-VEVKGDDIYVSTKGILP----- S A: .FEKICS......GEMETFETS.GTEVLIVNSEEHGVKAYQAMCP....LLSEGSYEGGVITCRAHLWTFNDGTG.......AALAEYPVE...DDIYV............ I M: ..PRA..YE..R................................YDEPYKTS..EY.SIQ.EK............................................................M......D..RH...................................................AI.LTFSFETGFTNMQFLGLAAD.A.......ANLISSIQTDESRHAQQGGPALQ............................................Q....F.YEWIIGQFERSL.DL....................................................................................................................................................................................... T M: MHPRADWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKC C M: MHPRaDWYELTRATNWTP-YVTEEQLFPERM-GHMGIPLEKWE-YDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLK-HYGA-AVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKRE-AQKKVDMA-WRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQF-RSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDL-SPET-PSVCNMSQIPLVGVPGDDW-IEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNH-NIVDRFLAGQIQPMTLEGAL-YMGFQSIEEMGKDAH-FAWADK- S M: ..HPRKDWYELTRATNWTPSYVTEEQLFPERMSGH.GIPLEKWESYDEPYKTSYPEYVS....................IYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSF.....................................HAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPL.....SFKEFMYEW.............LDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADK. I N: ............................................................................................................................................................................................................................................................................................................... T N: SFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPMNLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSML C N: -FESKKPMRTWSHLA-MRKKPSEYDIVSRKLHYSTNNPD-PWELSPDSPMNLWYKQYRNASPLKHD-W-AFTDPDQLVYRTYNLMQDGQE-YVQSLFD-FNEREHDQ-VREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGE-ERELWEKEPGWQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDA-RHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSML S N: ....................PSEYDIVSRKLHYSTNNPDSPWELSP.SPMNLWYKQYRNASPLKH.NWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWE.....QGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSM... I O: ............................................................................... T O: FPVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSTELFPRDMTIAESGLNPTEVIDVVF C O: FPVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSTELFPR-MT-AESGLNPTEVIDVVF S O: ...PVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKH............AESGLNPTEVIDVV... -------------------------------------------------------------------------------- S E Q U E N C E I D E N T I T Y A N A L Y S I S -------------------------------------------------------------------------------- LIGAND PREDICTION CHAIN L with TARGET CHAIN A: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN M: 99.80 % RECEPTOR PREDICTION CHAIN B with TARGET CHAIN N: 100.00 % RECEPTOR PREDICTION CHAIN C with TARGET CHAIN O: 98.70 % -------------------------------------------------------------------------------- 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 8058 atoms CALPHA contains 987 atoms BACKBONE contains 3948 atoms LIGAND contains 836 atoms RECEPTOR contains 7222 atoms INTERFACE contains 1184 atoms INTERFACE LIGAND contains 508 atoms INTERFACE RECEPTOR contains 676 atoms PREDICTION INTERFACE RECEPTOR residues are GLN 255A ASP 259A ILE 262A TRP 266A SER 289A PHE 290A LYS 291A GLU 292A PHE 293A MET 294A TYR 295A GLU 296A TRP 297A ILE 298A ILE 299A GLY 300A GLN 301A PHE 302A GLU 303A ARG 304A SER 305A LEU 306A ILE 307A ASP 308A LEU 311A ASP 312A LYS 313A PRO 314A TRP 315A TYR 316A TRP 317A ASP 318A LEU 319A PHE 320A LEU 321A LYS 322A ASP 323A ILE 324A ASP 325A GLU 326A LEU 327A HIS 328A HIS 329A PRO 352A GLU 353A ARG 355A ASP 356A TRP 357A LEU 358A GLU 359A GLU 360A LYS 361A TYR 362A PRO 363A GLY 364A TRP 365A ASN 366A LYS 367A ARG 368A TRP 369A ARG 371A GLY 406A VAL 407A PRO 408A GLY 409A ASP 410A ASP 411A TRP 412A ASN 413A ILE 414A GLU 415A PHE 417A GLU 431A GLU 84C QDIWSFKEFMYEWIIGQFERSLIDLDKPWYWDLFLKDIDELHHPERDWLEEKYPGWNKRWRGVPGDDWNIEFEE PREDICTION INTERFACE LIGAND residues are SER 2L PHE 3L SER 8L LEU 9L ILE 12L TRP 13L VAL 14L GLY 15L ILE 30L VAL 31L ASN 32L SER 33L GLU 34L GLU 35L HIS 36L GLY 37L VAL 38L LYS 39L ALA 40L TYR 41L GLN 42L PRO 46L TYR 57L GLU 58L GLY 59L GLY 60L VAL 61L ILE 62L LEU 68L THR 70L PHE 71L ASN 72L ASP 73L GLY 74L THR 75L GLY 76L HIS 77L GLY 78L ILE 79L ASN 80L PRO 81L ASP 82L ASP 83L ALA 84L ALA 85L LEU 86L ALA 87L GLU 88L TYR 89L PRO 90L VAL 91L GLU 92L VAL 93L LYS 94L GLY 95L ASP 96L ASP 97L ILE 98L TYR 99L VAL 100L SER 101L LYS 103L GLY 104L ILE 105L ASN 108L LYS 109L ALA 110L SFSLIWVGIVNSEEHGVKAYQPYEGGVILTFNDGTGHGINPDDAALAEYPVEVKGDDIYVSKGINKA -------------------------------------------------------------------------------- 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 GLU 27A MET 44A CYS 45A PRO 46A HIS 47A GLN 48A GLU 49A ILE 50A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A GLY 78A ILE 79A ASN 80A PRO 81A ASP 82A ASP 83A ALA 84A PRO 107A ASN 108A LYS 109A ALA 110A PRO 5M ARG 6M ALA 7M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M GLN 62M GLU 64M LYS 65M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M THR 198M GLY 199M PHE 200M THR 201M ASN 202M MET 203M GLN 204M PHE 205M LEU 206M GLY 207M LEU 208M ALA 209M ALA 210M ASP 211M ALA 213M ALA 221M ASN 222M LEU 223M ILE 224M SER 225M SER 226M ILE 227M GLN 228M THR 229M ASP 230M GLU 231M SER 232M ARG 233M HIS 234M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M GLN 288M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M ILE 299M GLY 300M GLN 301M PHE 302M GLU 303M ARG 304M SER 305M LEU 306M ASP 308M LEU 309M EMCPHQEILEGITCRAHLWTFGINPDDAPNKAPRAYERYDEPYKTSEYSIQEKMDRHAILTFSFETGFTNMQFLGLAADAANLISSIQTDESRHAQQGGPALQQFYEWIIGQFERSLDL PROJECTED INTERFACE residues for PREDICTION GLU 27L MET 44L CYS 45L PRO 46L HIS 47L GLN 48L GLU 49L ILE 50L LEU 51L GLU 54L GLY 55L ILE 62L THR 63L CYS 64L ARG 65L ALA 66L HIS 67L LEU 68L TRP 69L THR 70L PHE 71L GLY 78L ILE 79L ASN 80L PRO 81L ASP 82L ASP 83L ALA 84L PRO 107L ASN 108L LYS 109L ALA 110L PRO 5A ARG 6A LYS 7A TYR 10A GLU 11A ARG 14A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A GLU 57A TYR 58A SER 60A ILE 61A GLN 62A GLU 64A LYS 65A MET 126A ASP 133A ARG 136A HIS 137A ALA 189A ILE 190A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A THR 198A GLY 199A PHE 200A THR 201A ASN 202A MET 203A GLN 204A PHE 205A LEU 206A GLY 207A LEU 208A ALA 209A ALA 210A ASP 211A ALA 213A ALA 221A ASN 222A LEU 223A ILE 224A SER 225A SER 226A ILE 227A GLN 228A THR 229A ASP 230A GLU 231A SER 232A ARG 233A HIS 234A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A GLN 288A PHE 293A TYR 295A GLU 296A TRP 297A ILE 298A ILE 299A GLY 300A GLN 301A PHE 302A GLU 303A ARG 304A SER 305A LEU 306A ASP 308A LEU 309A EMCPHQEILEGITCRAHLWTFGINPDDAPNKAPRKYERYDEPYKTSEYSIQEKMDRHAILTFSFETGFTNMQFLGLAADAANLISSIQTDESRHAQQGGPALQQFYEWIIGQFERSLDL -------------------------------------------------------------------------------- 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 PRO 5M ARG 6M ALA 7M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M GLN 62M GLU 64M LYS 65M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M THR 198M GLY 199M PHE 200M THR 201M ASN 202M MET 203M GLN 204M PHE 205M LEU 206M GLY 207M LEU 208M ALA 209M ALA 210M ASP 211M ALA 213M ALA 221M ASN 222M LEU 223M ILE 224M SER 225M SER 226M ILE 227M GLN 228M THR 229M ASP 230M GLU 231M SER 232M ARG 233M HIS 234M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M GLN 288M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M ILE 299M GLY 300M GLN 301M PHE 302M GLU 303M ARG 304M SER 305M LEU 306M ASP 308M LEU 309M PRAYERYDEPYKTSEYSIQEKMDRHAILTFSFETGFTNMQFLGLAADAANLISSIQTDESRHAQQGGPALQQFYEWIIGQFERSLDL PROJECTED RECEPTOR INTERFACE residues for PREDICTION PRO 5A ARG 6A LYS 7A TYR 10A GLU 11A ARG 14A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A GLU 57A TYR 58A SER 60A ILE 61A GLN 62A GLU 64A LYS 65A MET 126A ASP 133A ARG 136A HIS 137A ALA 189A ILE 190A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A THR 198A GLY 199A PHE 200A THR 201A ASN 202A MET 203A GLN 204A PHE 205A LEU 206A GLY 207A LEU 208A ALA 209A ALA 210A ASP 211A ALA 213A ALA 221A ASN 222A LEU 223A ILE 224A SER 225A SER 226A ILE 227A GLN 228A THR 229A ASP 230A GLU 231A SER 232A ARG 233A HIS 234A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A GLN 288A PHE 293A TYR 295A GLU 296A TRP 297A ILE 298A ILE 299A GLY 300A GLN 301A PHE 302A GLU 303A ARG 304A SER 305A LEU 306A ASP 308A LEU 309A PRKYERYDEPYKTSEYSIQEKMDRHAILTFSFETGFTNMQFLGLAADAANLISSIQTDESRHAQQGGPALQQFYEWIIGQFERSLDL -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET SER 2A PHE 3A GLU 4A LYS 5A ILE 6A CYS 7A SER 8A LEU 9A ASP 10A ASP 11A ILE 12A TRP 13A VAL 14A GLY 15A GLU 16A MET 17A GLU 18A THR 19A PHE 20A GLU 21A THR 22A SER 23A ASP 24A GLY 25A THR 26A GLU 27A VAL 28A LEU 29A ILE 30A VAL 31A ASN 32A SER 33A GLU 34A GLU 35A HIS 36A GLY 37A VAL 38A LYS 39A ALA 40A TYR 41A GLN 42A ALA 43A MET 44A CYS 45A PRO 46A HIS 47A GLN 48A GLU 49A ILE 50A LEU 51A LEU 52A SER 53A GLU 54A GLY 55A SER 56A TYR 57A GLU 58A GLY 59A GLY 60A VAL 61A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A ASN 72A ASP 73A GLY 74A THR 75A GLY 76A HIS 77A GLY 78A ILE 79A ASN 80A PRO 81A ASP 82A ASP 83A ALA 84A ALA 85A LEU 86A ALA 87A GLU 88A TYR 89A PRO 90A VAL 91A GLU 92A VAL 93A LYS 94A GLY 95A ASP 96A ASP 97A ILE 98A TYR 99A VAL 100A SER 101A THR 102A LYS 103A GLY 104A ILE 105A LEU 106A PRO 107A ASN 108A LYS 109A ALA 110A SFEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEILLSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEYPVEVKGDDIYVSTKGILPNKA PROJECTED LIGAND residues for PREDICTION SER 2L PHE 3L GLU 4L LYS 5L ILE 6L CYS 7L SER 8L LEU 9L ASP 10L ASP 11L ILE 12L TRP 13L VAL 14L GLY 15L GLU 16L MET 17L GLU 18L THR 19L PHE 20L GLU 21L THR 22L SER 23L ASP 24L GLY 25L THR 26L GLU 27L VAL 28L LEU 29L ILE 30L VAL 31L ASN 32L SER 33L GLU 34L GLU 35L HIS 36L GLY 37L VAL 38L LYS 39L ALA 40L TYR 41L GLN 42L ALA 43L MET 44L CYS 45L PRO 46L HIS 47L GLN 48L GLU 49L ILE 50L LEU 51L LEU 52L SER 53L GLU 54L GLY 55L SER 56L TYR 57L GLU 58L GLY 59L GLY 60L VAL 61L ILE 62L THR 63L CYS 64L ARG 65L ALA 66L HIS 67L LEU 68L TRP 69L THR 70L PHE 71L ASN 72L ASP 73L GLY 74L THR 75L GLY 76L HIS 77L GLY 78L ILE 79L ASN 80L PRO 81L ASP 82L ASP 83L ALA 84L ALA 85L LEU 86L ALA 87L GLU 88L TYR 89L PRO 90L VAL 91L GLU 92L VAL 93L LYS 94L GLY 95L ASP 96L ASP 97L ILE 98L TYR 99L VAL 100L SER 101L THR 102L LYS 103L GLY 104L ILE 105L LEU 106L PRO 107L ASN 108L LYS 109L ALA 110L SFEKICSLDDIWVGEMETFETSDGTEVLIVNSEEHGVKAYQAMCPHQEILLSEGSYEGGVITCRAHLWTFNDGTGHGINPDDAALAEYPVEVKGDDIYVSTKGILPNKA -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET MET 3M HIS 4M PRO 5M ARG 6M ALA 7M ASP 8M TRP 9M TYR 10M GLU 11M LEU 12M THR 13M ARG 14M ALA 15M THR 16M ASN 17M TRP 18M THR 19M PRO 20M SER 21M TYR 22M VAL 23M THR 24M GLU 25M GLU 26M GLN 27M LEU 28M PHE 29M PRO 30M GLU 31M ARG 32M MET 33M SER 34M GLY 35M HIS 36M MET 37M GLY 38M ILE 39M PRO 40M LEU 41M GLU 42M LYS 43M TRP 44M GLU 45M SER 46M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M TYR 55M PRO 56M GLU 57M TYR 58M VAL 59M SER 60M ILE 61M GLN 62M ARG 63M GLU 64M LYS 65M ASP 66M ALA 67M GLY 68M ALA 69M TYR 70M SER 71M VAL 72M LYS 73M ALA 74M ALA 75M LEU 76M GLU 77M ARG 78M ALA 79M LYS 80M ILE 81M TYR 82M GLU 83M ASN 84M SER 85M ASP 86M PRO 87M GLY 88M TRP 89M ILE 90M SER 91M THR 92M LEU 93M LYS 94M SER 95M HIS 96M TYR 97M GLY 98M ALA 99M ILE 100M ALA 101M VAL 102M GLY 103M GLU 104M TYR 105M ALA 106M ALA 107M VAL 108M THR 109M GLY 110M GLU 111M GLY 112M ARG 113M MET 114M ALA 115M ARG 116M PHE 117M SER 118M LYS 119M ALA 120M PRO 121M GLY 122M ASN 123M ARG 124M ASN 125M MET 126M ALA 127M THR 128M PHE 129M GLY 130M MET 131M MET 132M ASP 133M GLU 134M LEU 135M ARG 136M HIS 137M GLY 138M GLN 139M LEU 140M GLN 141M LEU 142M PHE 143M PHE 144M PRO 145M HIS 146M GLU 147M TYR 148M CYS 149M LYS 150M LYS 151M ASP 152M ARG 153M GLN 154M PHE 155M ASP 156M TRP 157M ALA 158M TRP 159M ARG 160M ALA 161M TYR 162M HIS 163M SER 164M ASN 165M GLU 166M TRP 167M ALA 168M ALA 169M ILE 170M ALA 171M ALA 172M LYS 173M HIS 174M PHE 175M PHE 176M ASP 177M ASP 178M ILE 179M ILE 180M THR 181M GLY 182M ARG 183M ASP 184M ALA 185M ILE 186M SER 187M VAL 188M ALA 189M ILE 190M MET 191M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M THR 198M GLY 199M PHE 200M THR 201M ASN 202M MET 203M GLN 204M PHE 205M LEU 206M GLY 207M LEU 208M ALA 209M ALA 210M ASP 211M ALA 212M ALA 213M GLU 214M ALA 215M GLY 216M ASP 217M TYR 218M THR 219M PHE 220M ALA 221M ASN 222M LEU 223M ILE 224M SER 225M SER 226M ILE 227M GLN 228M THR 229M ASP 230M GLU 231M SER 232M ARG 233M HIS 234M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M LEU 244M LEU 245M ILE 246M GLU 247M ASN 248M GLY 249M LYS 250M ARG 251M GLU 252M GLU 253M ALA 254M GLN 255M LYS 256M LYS 257M VAL 258M ASP 259M MET 260M ALA 261M ILE 262M TRP 263M ARG 264M ALA 265M TRP 266M ARG 267M LEU 268M PHE 269M ALA 270M VAL 271M LEU 272M THR 273M GLY 274M PRO 275M VAL 276M MET 277M ASP 278M TYR 279M TYR 280M THR 281M PRO 282M LEU 283M GLU 284M ASP 285M ARG 286M SER 287M GLN 288M SER 289M PHE 290M LYS 291M GLU 292M PHE 293M MET 294M TYR 295M GLU 296M TRP 297M ILE 298M ILE 299M GLY 300M GLN 301M PHE 302M GLU 303M ARG 304M SER 305M LEU 306M ILE 307M ASP 308M LEU 309M GLY 310M LEU 311M ASP 312M LYS 313M PRO 314M TRP 315M TYR 316M TRP 317M ASP 318M LEU 319M PHE 320M LEU 321M LYS 322M ASP 323M ILE 324M ASP 325M GLU 326M LEU 327M HIS 328M HIS 329M SER 330M TYR 331M HIS 332M MET 333M GLY 334M VAL 335M TRP 336M TYR 337M TRP 338M ARG 339M THR 340M THR 341M ALA 342M TRP 343M TRP 344M ASN 345M PRO 346M ALA 347M ALA 348M GLY 349M VAL 350M THR 351M PRO 352M GLU 353M GLU 354M ARG 355M ASP 356M TRP 357M LEU 358M GLU 359M GLU 360M LYS 361M TYR 362M PRO 363M GLY 364M TRP 365M ASN 366M LYS 367M ARG 368M TRP 369M GLY 370M ARG 371M CYS 372M TRP 373M ASP 374M VAL 375M ILE 376M THR 377M GLU 378M ASN 379M VAL 380M LEU 381M ASN 382M ASP 383M ARG 384M MET 385M ASP 386M LEU 387M VAL 388M SER 389M PRO 390M GLU 391M THR 392M LEU 393M PRO 394M SER 395M VAL 396M CYS 397M ASN 398M MET 399M SER 400M GLN 401M ILE 402M PRO 403M LEU 404M VAL 405M GLY 406M VAL 407M PRO 408M GLY 409M ASP 410M ASP 411M TRP 412M ASN 413M ILE 414M GLU 415M VAL 416M PHE 417M SER 418M LEU 419M GLU 420M HIS 421M ASN 422M GLY 423M ARG 424M LEU 425M TYR 426M HIS 427M PHE 428M GLY 429M SER 430M GLU 431M VAL 432M ASP 433M ARG 434M TRP 435M VAL 436M PHE 437M GLN 438M GLN 439M ASP 440M PRO 441M VAL 442M GLN 443M TYR 444M GLN 445M ASN 446M HIS 447M MET 448M ASN 449M ILE 450M VAL 451M ASP 452M ARG 453M PHE 454M LEU 455M ALA 456M GLY 457M GLN 458M ILE 459M GLN 460M PRO 461M MET 462M THR 463M LEU 464M GLU 465M GLY 466M ALA 467M LEU 468M LYS 469M TYR 470M MET 471M GLY 472M PHE 473M GLN 474M SER 475M ILE 476M GLU 477M GLU 478M MET 479M GLY 480M LYS 481M ASP 482M ALA 483M HIS 484M ASP 485M PHE 486M ALA 487M TRP 488M ALA 489M ASP 490M LYS 491M CYS 492M SER 2N PHE 3N GLU 4N SER 5N LYS 6N LYS 7N PRO 8N MET 9N ARG 10N THR 11N TRP 12N SER 13N HIS 14N LEU 15N ALA 16N GLU 17N MET 18N ARG 19N LYS 20N LYS 21N PRO 22N SER 23N GLU 24N TYR 25N ASP 26N ILE 27N VAL 28N SER 29N ARG 30N LYS 31N LEU 32N HIS 33N TYR 34N SER 35N THR 36N ASN 37N ASN 38N PRO 39N ASP 40N SER 41N PRO 42N TRP 43N GLU 44N LEU 45N SER 46N PRO 47N ASP 48N SER 49N PRO 50N MET 51N ASN 52N LEU 53N TRP 54N TYR 55N LYS 56N GLN 57N TYR 58N ARG 59N ASN 60N ALA 61N SER 62N PRO 63N LEU 64N LYS 65N HIS 66N ASP 67N ASN 68N TRP 69N ASP 70N ALA 71N PHE 72N THR 73N ASP 74N PRO 75N ASP 76N GLN 77N LEU 78N VAL 79N TYR 80N ARG 81N THR 82N TYR 83N ASN 84N LEU 85N MET 86N GLN 87N ASP 88N GLY 89N GLN 90N GLU 91N SER 92N TYR 93N VAL 94N GLN 95N SER 96N LEU 97N PHE 98N ASP 99N GLN 100N PHE 101N ASN 102N GLU 103N ARG 104N GLU 105N HIS 106N ASP 107N GLN 108N MET 109N VAL 110N ARG 111N GLU 112N GLY 113N TRP 114N GLU 115N HIS 116N THR 117N MET 118N ALA 119N ARG 120N CYS 121N TYR 122N SER 123N PRO 124N LEU 125N ARG 126N TYR 127N LEU 128N PHE 129N HIS 130N CYS 131N LEU 132N GLN 133N MET 134N SER 135N SER 136N ALA 137N TYR 138N VAL 139N GLN 140N GLN 141N MET 142N ALA 143N PRO 144N ALA 145N SER 146N THR 147N ILE 148N SER 149N ASN 150N CYS 151N CYS 152N ILE 153N LEU 154N GLN 155N THR 156N ALA 157N ASP 158N SER 159N LEU 160N ARG 161N TRP 162N LEU 163N THR 164N HIS 165N THR 166N ALA 167N TYR 168N ARG 169N THR 170N HIS 171N GLU 172N LEU 173N SER 174N LEU 175N THR 176N TYR 177N PRO 178N ASP 179N ALA 180N GLY 181N LEU 182N GLY 183N GLU 184N HIS 185N GLU 186N ARG 187N GLU 188N LEU 189N TRP 190N GLU 191N LYS 192N GLU 193N PRO 194N GLY 195N TRP 196N GLN 197N GLY 198N LEU 199N ARG 200N GLU 201N LEU 202N MET 203N GLU 204N LYS 205N GLN 206N LEU 207N THR 208N ALA 209N PHE 210N ASP 211N TRP 212N GLY 213N GLU 214N ALA 215N PHE 216N VAL 217N SER 218N LEU 219N ASN 220N LEU 221N VAL 222N VAL 223N LYS 224N PRO 225N MET 226N ILE 227N VAL 228N GLU 229N SER 230N ILE 231N PHE 232N LYS 233N PRO 234N LEU 235N GLN 236N GLN 237N GLN 238N ALA 239N TRP 240N GLU 241N ASN 242N ASN 243N ASP 244N THR 245N LEU 246N LEU 247N PRO 248N LEU 249N LEU 250N ILE 251N ASP 252N SER 253N GLN 254N LEU 255N LYS 256N ASP 257N ALA 258N GLU 259N ARG 260N HIS 261N SER 262N ARG 263N TRP 264N SER 265N LYS 266N ALA 267N LEU 268N VAL 269N LYS 270N HIS 271N ALA 272N LEU 273N GLU 274N ASN 275N PRO 276N ASP 277N ASN 278N HIS 279N ALA 280N VAL 281N ILE 282N GLU 283N GLY 284N TRP 285N ILE 286N GLU 287N LYS 288N TRP 289N ARG 290N PRO 291N LEU 292N ALA 293N ASP 294N ARG 295N ALA 296N ALA 297N GLU 298N ALA 299N TYR 300N LEU 301N SER 302N MET 303N LEU 304N PHE 4O PRO 5O VAL 6O HIS 7O ALA 8O ALA 9O PHE 10O GLU 11O LYS 12O ASP 13O PHE 14O LEU 15O VAL 16O GLN 17O LEU 18O VAL 19O VAL 20O VAL 21O ASP 22O LEU 23O ASN 24O ASP 25O SER 26O MET 27O ASP 28O GLN 29O VAL 30O ALA 31O GLU 32O LYS 33O VAL 34O ALA 35O TYR 36O HIS 37O CYS 38O VAL 39O ASN 40O ARG 41O ARG 42O VAL 43O ALA 44O PRO 45O ARG 46O GLU 47O GLY 48O VAL 49O MET 50O ARG 51O VAL 52O ARG 53O LYS 54O HIS 55O ARG 56O SER 57O THR 58O GLU 59O LEU 60O PHE 61O PRO 62O ARG 63O MET 65O THR 66O ILE 67O ALA 68O GLU 69O SER 70O GLY 71O LEU 72O ASN 73O PRO 74O THR 75O GLU 76O VAL 77O ILE 78O ASP 79O VAL 80O VAL 81O PHE 82O MHPRADWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKCSFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPMNLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSMLFPVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSTELFPRMTIAESGLNPTEVIDVVF PROJECTED RECEPTOR residues for PREDICTION MET 3A HIS 4A PRO 5A ARG 6A LYS 7A ASP 8A TRP 9A TYR 10A GLU 11A LEU 12A THR 13A ARG 14A ALA 15A THR 16A ASN 17A TRP 18A THR 19A PRO 20A SER 21A TYR 22A VAL 23A THR 24A GLU 25A GLU 26A GLN 27A LEU 28A PHE 29A PRO 30A GLU 31A ARG 32A MET 33A SER 34A GLY 35A HIS 36A MET 37A GLY 38A ILE 39A PRO 40A LEU 41A GLU 42A LYS 43A TRP 44A GLU 45A SER 46A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A TYR 55A PRO 56A GLU 57A TYR 58A VAL 59A SER 60A ILE 61A GLN 62A ARG 63A GLU 64A LYS 65A ASP 66A ALA 67A GLY 68A ALA 69A TYR 70A SER 71A VAL 72A LYS 73A ALA 74A ALA 75A LEU 76A GLU 77A ARG 78A ALA 79A LYS 80A ILE 81A TYR 82A GLU 83A ASN 84A SER 85A ASP 86A PRO 87A GLY 88A TRP 89A ILE 90A SER 91A THR 92A LEU 93A LYS 94A SER 95A HIS 96A TYR 97A GLY 98A ALA 99A ILE 100A ALA 101A VAL 102A GLY 103A GLU 104A TYR 105A ALA 106A ALA 107A VAL 108A THR 109A GLY 110A GLU 111A GLY 112A ARG 113A MET 114A ALA 115A ARG 116A PHE 117A SER 118A LYS 119A ALA 120A PRO 121A GLY 122A ASN 123A ARG 124A ASN 125A MET 126A ALA 127A THR 128A PHE 129A GLY 130A MET 131A MET 132A ASP 133A GLU 134A LEU 135A ARG 136A HIS 137A GLY 138A GLN 139A LEU 140A GLN 141A LEU 142A PHE 143A PHE 144A PRO 145A HIS 146A GLU 147A TYR 148A CYS 149A LYS 150A LYS 151A ASP 152A ARG 153A GLN 154A PHE 155A ASP 156A TRP 157A ALA 158A TRP 159A ARG 160A ALA 161A TYR 162A HIS 163A SER 164A ASN 165A GLU 166A TRP 167A ALA 168A ALA 169A ILE 170A ALA 171A ALA 172A LYS 173A HIS 174A PHE 175A PHE 176A ASP 177A ASP 178A ILE 179A ILE 180A THR 181A GLY 182A ARG 183A ASP 184A ALA 185A ILE 186A SER 187A VAL 188A ALA 189A ILE 190A MET 191A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A THR 198A GLY 199A PHE 200A THR 201A ASN 202A MET 203A GLN 204A PHE 205A LEU 206A GLY 207A LEU 208A ALA 209A ALA 210A ASP 211A ALA 212A ALA 213A GLU 214A ALA 215A GLY 216A ASP 217A TYR 218A THR 219A PHE 220A ALA 221A ASN 222A LEU 223A ILE 224A SER 225A SER 226A ILE 227A GLN 228A THR 229A ASP 230A GLU 231A SER 232A ARG 233A HIS 234A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A LEU 244A LEU 245A ILE 246A GLU 247A ASN 248A GLY 249A LYS 250A ARG 251A GLU 252A GLU 253A ALA 254A GLN 255A LYS 256A LYS 257A VAL 258A ASP 259A MET 260A ALA 261A ILE 262A TRP 263A ARG 264A ALA 265A TRP 266A ARG 267A LEU 268A PHE 269A ALA 270A VAL 271A LEU 272A THR 273A GLY 274A PRO 275A VAL 276A MET 277A ASP 278A TYR 279A TYR 280A THR 281A PRO 282A LEU 283A GLU 284A ASP 285A ARG 286A SER 287A GLN 288A SER 289A PHE 290A LYS 291A GLU 292A PHE 293A MET 294A TYR 295A GLU 296A TRP 297A ILE 298A ILE 299A GLY 300A GLN 301A PHE 302A GLU 303A ARG 304A SER 305A LEU 306A ILE 307A ASP 308A LEU 309A GLY 310A LEU 311A ASP 312A LYS 313A PRO 314A TRP 315A TYR 316A TRP 317A ASP 318A LEU 319A PHE 320A LEU 321A LYS 322A ASP 323A ILE 324A ASP 325A GLU 326A LEU 327A HIS 328A HIS 329A SER 330A TYR 331A HIS 332A MET 333A GLY 334A VAL 335A TRP 336A TYR 337A TRP 338A ARG 339A THR 340A THR 341A ALA 342A TRP 343A TRP 344A ASN 345A PRO 346A ALA 347A ALA 348A GLY 349A VAL 350A THR 351A PRO 352A GLU 353A GLU 354A ARG 355A ASP 356A TRP 357A LEU 358A GLU 359A GLU 360A LYS 361A TYR 362A PRO 363A GLY 364A TRP 365A ASN 366A LYS 367A ARG 368A TRP 369A GLY 370A ARG 371A CYS 372A TRP 373A ASP 374A VAL 375A ILE 376A THR 377A GLU 378A ASN 379A VAL 380A LEU 381A ASN 382A ASP 383A ARG 384A MET 385A ASP 386A LEU 387A VAL 388A SER 389A PRO 390A GLU 391A THR 392A LEU 393A PRO 394A SER 395A VAL 396A CYS 397A ASN 398A MET 399A SER 400A GLN 401A ILE 402A PRO 403A LEU 404A VAL 405A GLY 406A VAL 407A PRO 408A GLY 409A ASP 410A ASP 411A TRP 412A ASN 413A ILE 414A GLU 415A VAL 416A PHE 417A SER 418A LEU 419A GLU 420A HIS 421A ASN 422A GLY 423A ARG 424A LEU 425A TYR 426A HIS 427A PHE 428A GLY 429A SER 430A GLU 431A VAL 432A ASP 433A ARG 434A TRP 435A VAL 436A PHE 437A GLN 438A GLN 439A ASP 440A PRO 441A VAL 442A GLN 443A TYR 444A GLN 445A ASN 446A HIS 447A MET 448A ASN 449A ILE 450A VAL 451A ASP 452A ARG 453A PHE 454A LEU 455A ALA 456A GLY 457A GLN 458A ILE 459A GLN 460A PRO 461A MET 462A THR 463A LEU 464A GLU 465A GLY 466A ALA 467A LEU 468A LYS 469A TYR 470A MET 471A GLY 472A PHE 473A GLN 474A SER 475A ILE 476A GLU 477A GLU 478A MET 479A GLY 480A LYS 481A ASP 482A ALA 483A HIS 484A ASP 485A PHE 486A ALA 487A TRP 488A ALA 489A ASP 490A LYS 491A CYS 492A SER 2B PHE 3B GLU 4B SER 5B LYS 6B LYS 7B PRO 8B MET 9B ARG 10B THR 11B TRP 12B SER 13B HIS 14B LEU 15B ALA 16B GLU 17B MET 18B ARG 19B LYS 20B LYS 21B PRO 22B SER 23B GLU 24B TYR 25B ASP 26B ILE 27B VAL 28B SER 29B ARG 30B LYS 31B LEU 32B HIS 33B TYR 34B SER 35B THR 36B ASN 37B ASN 38B PRO 39B ASP 40B SER 41B PRO 42B TRP 43B GLU 44B LEU 45B SER 46B PRO 47B ASP 48B SER 49B PRO 50B MET 51B ASN 52B LEU 53B TRP 54B TYR 55B LYS 56B GLN 57B TYR 58B ARG 59B ASN 60B ALA 61B SER 62B PRO 63B LEU 64B LYS 65B HIS 66B ASP 67B ASN 68B TRP 69B ASP 70B ALA 71B PHE 72B THR 73B ASP 74B PRO 75B ASP 76B GLN 77B LEU 78B VAL 79B TYR 80B ARG 81B THR 82B TYR 83B ASN 84B LEU 85B MET 86B GLN 87B ASP 88B GLY 89B GLN 90B GLU 91B SER 92B TYR 93B VAL 94B GLN 95B SER 96B LEU 97B PHE 98B ASP 99B GLN 100B PHE 101B ASN 102B GLU 103B ARG 104B GLU 105B HIS 106B ASP 107B GLN 108B MET 109B VAL 110B ARG 111B GLU 112B GLY 113B TRP 114B GLU 115B HIS 116B THR 117B MET 118B ALA 119B ARG 120B CYS 121B TYR 122B SER 123B PRO 124B LEU 125B ARG 126B TYR 127B LEU 128B PHE 129B HIS 130B CYS 131B LEU 132B GLN 133B MET 134B SER 135B SER 136B ALA 137B TYR 138B VAL 139B GLN 140B GLN 141B MET 142B ALA 143B PRO 144B ALA 145B SER 146B THR 147B ILE 148B SER 149B ASN 150B CYS 151B CYS 152B ILE 153B LEU 154B GLN 155B THR 156B ALA 157B ASP 158B SER 159B LEU 160B ARG 161B TRP 162B LEU 163B THR 164B HIS 165B THR 166B ALA 167B TYR 168B ARG 169B THR 170B HIS 171B GLU 172B LEU 173B SER 174B LEU 175B THR 176B TYR 177B PRO 178B ASP 179B ALA 180B GLY 181B LEU 182B GLY 183B GLU 184B HIS 185B GLU 186B ARG 187B GLU 188B LEU 189B TRP 190B GLU 191B LYS 192B GLU 193B PRO 194B GLY 195B TRP 196B GLN 197B GLY 198B LEU 199B ARG 200B GLU 201B LEU 202B MET 203B GLU 204B LYS 205B GLN 206B LEU 207B THR 208B ALA 209B PHE 210B ASP 211B TRP 212B GLY 213B GLU 214B ALA 215B PHE 216B VAL 217B SER 218B LEU 219B ASN 220B LEU 221B VAL 222B VAL 223B LYS 224B PRO 225B MET 226B ILE 227B VAL 228B GLU 229B SER 230B ILE 231B PHE 232B LYS 233B PRO 234B LEU 235B GLN 236B GLN 237B GLN 238B ALA 239B TRP 240B GLU 241B ASN 242B ASN 243B ASP 244B THR 245B LEU 246B LEU 247B PRO 248B LEU 249B LEU 250B ILE 251B ASP 252B SER 253B GLN 254B LEU 255B LYS 256B ASP 257B ALA 258B GLU 259B ARG 260B HIS 261B SER 262B ARG 263B TRP 264B SER 265B LYS 266B ALA 267B LEU 268B VAL 269B LYS 270B HIS 271B ALA 272B LEU 273B GLU 274B ASN 275B PRO 276B ASP 277B ASN 278B HIS 279B ALA 280B VAL 281B ILE 282B GLU 283B GLY 284B TRP 285B ILE 286B GLU 287B LYS 288B TRP 289B ARG 290B PRO 291B LEU 292B ALA 293B ASP 294B ARG 295B ALA 296B ALA 297B GLU 298B ALA 299B TYR 300B LEU 301B SER 302B MET 303B LEU 304B PHE 4C PRO 5C VAL 6C HIS 7C ALA 8C ALA 9C PHE 10C GLU 11C LYS 12C ASP 13C PHE 14C LEU 15C VAL 16C GLN 17C LEU 18C VAL 19C VAL 20C VAL 21C ASP 22C LEU 23C ASN 24C ASP 25C SER 26C MET 27C ASP 28C GLN 29C VAL 30C ALA 31C GLU 32C LYS 33C VAL 34C ALA 35C TYR 36C HIS 37C CYS 38C VAL 39C ASN 40C ARG 41C ARG 42C VAL 43C ALA 44C PRO 45C ARG 46C GLU 47C GLY 48C VAL 49C MET 50C ARG 51C VAL 52C ARG 53C LYS 54C HIS 55C ARG 56C SER 57C THR 58C GLU 59C LEU 60C PHE 61C PRO 62C ARG 63C MET 65C THR 66C ILE 67C ALA 68C GLU 69C SER 70C GLY 71C LEU 72C ASN 73C PRO 74C THR 75C GLU 76C VAL 77C ILE 78C ASP 79C VAL 80C VAL 81C PHE 82C MHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKCSFESKKPMRTWSHLAEMRKKPSEYDIVSRKLHYSTNNPDSPWELSPDSPMNLWYKQYRNASPLKHDNWDAFTDPDQLVYRTYNLMQDGQESYVQSLFDQFNEREHDQMVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEHERELWEKEPGWQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDAERHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSMLFPVHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSTELFPRMTIAESGLNPTEVIDVVF -------------------------------------------------------------------------------- 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: 71 Number of Clashes: 5 TARGET NATIVE CONTACTS: 35 PREDICTION NO CONTACTS: 71 of which native: 0 and non-native: 71 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 32 PREDICTION INTERFACE RESIDUES: 67 of which native: 15 and non-native: 52 p(IR) = 0.4688 p(OP) = 0.7761 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 87 PREDICTION INTERFACE RESIDUES: 74 of which native: 14 and non-native: 60 p(IR) = 0.1609 p(OP) = 0.8108 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 5939.90 RECEPTOR ASA: 32028.10 COMPLEX ASA: 35984.90 IA = 1983.10 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 MET 44A HIS 47A GLN 48A GLU 49A ILE 50A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A ASN 80A PRO 81A ASP 82A ASP 83A LYS 109A ALA 111A ALA 112A ARG 6M PRO 50M TYR 51M LYS 52M ILE 61M LYS 65M PHE 194M THR 198M ASN 202M MET 203M LEU 206M ALA 209M SER 225M GLN 228M THR 229M GLU 231M SER 232M ALA 235M GLN 236M GLY 238M GLY 239M PRO 240M GLU 296M TRP 297M GLN 301M ARG 304M SER 305M ASP 308M LEU 309M MHQEIRAHLWTNPDDKAARPYKIKFTNMLASQTESAQGGPEWQRSDL PREDICTION PHE 3L LEU 9L VAL 14L ASN 32L SER 33L GLU 34L GLU 35L HIS 36L GLY 37L VAL 38L LYS 39L ALA 40L GLY 59L GLY 60L VAL 61L ASN 72L ASP 73L GLY 74L THR 75L HIS 77L GLY 78L ILE 79L ASN 80L PRO 81L ASP 82L ASP 83L ALA 84L ALA 85L GLU 88L TYR 89L PRO 90L VAL 91L GLU 92L VAL 93L ASN 108L LYS 291A TYR 295A ILE 299A GLY 300A GLU 303A ARG 304A ILE 307A LYS 313A TRP 317A ASP 318A LEU 321A LYS 322A ILE 324A ASP 325A GLU 326A ASP 356A GLU 359A GLU 360A LYS 361A TYR 362A PRO 363A GLY 364A LYS 367A ARG 368A VAL 407A ASP 411A ASN 413A FLVNSEEHGVKAGGVNDGTHGINPDDAAEYPVEVNKYIGERIKWDLKIDEDEEKYPGKRVDN TARGET residue composition PRO 3 GLY 2 ALA 5 VAL 0 LEU 3 ILE 2 MET 2 PHE 1 TYR 1 TRP 2 HIS 2 CYS 0 SER 3 THR 3 ASN 2 GLN 4 ASP 3 GLU 3 LYS 3 ARG 3 UNK 0 non-polar 20 (42.6%) polar 13 (27.7%) charged 14 (29.8%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 3 GLY 7 ALA 3 VAL 6 LEU 2 ILE 4 MET 0 PHE 1 TYR 3 TRP 1 HIS 2 CYS 0 SER 1 THR 1 ASN 5 GLN 0 ASP 7 GLU 8 LYS 6 ARG 2 UNK 0 non-polar 27 (43.5%) polar 10 (16.1%) charged 25 (40.3%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 18 PREDICTION LIGAND INTERFACE RESIDUES: 35 of which native: 4 and non-native: 31 f(IR)_L = 0.2222 f(OP)_L = 0.8857 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 29 PREDICTION RECEPTOR INTERFACE RESIDUES: 27 of which native: 1 and non-native: 26 f(IR)_R = 0.0345 f(OP)_R = 0.9630 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 7945 atoms CALPHA contains 983 atoms BACKBONE contains 3932 atoms LIGAND contains 783 atoms RECEPTOR contains 6906 atoms INTERFACE contains 916 atoms INTERFACE LIGAND contains 229 atoms INTERFACE RECEPTOR contains 687 atoms TARGET INTERFACE RECEPTOR residues are PRO 5M ARG 6M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M GLN 62M GLU 64M LYS 65M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M THR 198M GLY 199M PHE 200M THR 201M ASN 202M MET 203M GLN 204M PHE 205M LEU 206M GLY 207M LEU 208M ALA 209M ALA 210M ASP 211M ALA 213M ALA 221M ASN 222M LEU 223M ILE 224M SER 225M SER 226M ILE 227M GLN 228M THR 229M ASP 230M GLU 231M SER 232M ARG 233M HIS 234M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M GLN 288M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M ILE 299M GLY 300M GLN 301M PHE 302M ARG 304M SER 305M LEU 306M ASP 308M LEU 309M PRYERYDEPYKTSEYSIQEKMDRHAILTFSFETGFTNMQFLGLAADAANLISSIQTDESRHAQQGGPALQQFYEWIIGQFRSLDL TARGET INTERFACE LIGAND residues are GLU 27A MET 44A CYS 45A PRO 46A HIS 47A GLN 48A GLU 49A ILE 50A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A GLY 78A ILE 79A ASN 80A PRO 81A ASP 82A ASP 83A ALA 84A PRO 107A EMCPHQEILEGITCRAHLWTFGINPDDAP -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 916 atoms in TARGET INTERFACE 916 atoms in PREDICTION INTERFACE (projected) 687 atoms in TARGET INTERFACE RECEPTOR 687 atoms in PREDICTION INTERFACE RECEPTOR (projected) 573 atoms in TARGET LIGAND 573 atoms in PREDICTION LIGAND (projected) 6030 atoms in TARGET RECEPTOR 6030 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: 13 residues out of a possible 85 overlap with TARGET PHE 293A TYR 295A GLU 296A TRP 297A ILE 298A ILE 299A GLY 300A GLN 301A PHE 302A ARG 304A SER 305A LEU 306A ASP 308A FYEWIIGQFRSLD -------------------------------------------------------------------------------- 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 76 common out of 111 LIGAND residues M_RMSD(L) = 0.3498 -------------------------------------------------------------------------------- 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 728 common out of 872 RECEPTOR residues M_RMSD(R) = 0.4538 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 7945 atoms CALPHA contains 983 atoms BACKBONE contains 3932 atoms LIGAND contains 573 atoms RECEPTOR contains 4163 atoms INTERFACE contains 320 atoms INTERFACE LIGAND contains 143 atoms INTERFACE RECEPTOR contains 177 atoms TARGET INTERFACE LIGAND residues are GLU 27A MET 44A CYS 45A PRO 46A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A ALA 84A EMCPLEGITCRAHLWTFA TARGET INTERFACE RECEPTOR residues are PRO 5M ARG 6M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M PRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 514 atoms in TARGET INTERFACE 514 atoms in PREDICTION INTERFACE (projected) 371 atoms in TARGET INTERFACE RECEPTOR 371 atoms in PREDICTION INTERFACE RECEPTOR (projected) 573 atoms in TARGET LIGAND 573 atoms in PREDICTION LIGAND (projected) 6030 atoms in TARGET RECEPTOR 6030 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 43 matching residues out of a possible 87 with RMSD of 0.6416 The matching residues are: TARGET PRO 5M ARG 6M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M PRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI PREDICTION PRO 5A ARG 6A TYR 10A GLU 11A ARG 14A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A GLU 57A TYR 58A SER 60A ILE 61A MET 126A ASP 133A ARG 136A HIS 137A ALA 189A ILE 190A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A PHE 293A TYR 295A GLU 296A TRP 297A ILE 298A PRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.4538 The matching residues are: TARGET PRO 5M ARG 6M ASP 8M TRP 9M TYR 10M GLU 11M LEU 12M THR 13M ARG 14M ALA 15M THR 16M ASN 17M TRP 18M THR 19M PRO 20M TYR 22M VAL 23M THR 24M GLU 25M GLU 26M GLN 27M LEU 28M PHE 29M PRO 30M GLU 31M ARG 32M MET 33M GLY 35M HIS 36M MET 37M ILE 39M PRO 40M LEU 41M GLU 42M LYS 43M TRP 44M GLU 45M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M TYR 55M PRO 56M GLU 57M TYR 58M VAL 59M SER 60M ILE 61M TYR 82M GLU 83M ASN 84M SER 85M ASP 86M PRO 87M GLY 88M TRP 89M ILE 90M SER 91M THR 92M LEU 93M LYS 94M HIS 96M TYR 97M GLY 98M ALA 99M ALA 101M VAL 102M GLY 103M GLU 104M TYR 105M ALA 106M ALA 107M VAL 108M THR 109M GLY 110M GLU 111M GLY 112M ARG 113M MET 114M ALA 115M ARG 116M PHE 117M SER 118M LYS 119M ALA 120M PRO 121M GLY 122M ASN 123M ARG 124M ASN 125M MET 126M ALA 127M THR 128M PHE 129M GLY 130M MET 131M MET 132M ASP 133M GLU 134M LEU 135M ARG 136M HIS 137M GLY 138M GLN 139M LEU 140M GLN 141M LEU 142M PHE 143M PHE 144M PRO 145M HIS 146M GLU 147M TYR 148M CYS 149M LYS 150M LYS 151M ASP 152M ARG 153M GLN 154M PHE 155M ASP 156M TRP 157M ALA 158M TRP 159M ARG 160M ALA 161M TYR 162M HIS 163M SER 164M ASN 165M GLU 166M TRP 167M ALA 168M ALA 169M ILE 170M ALA 171M ALA 172M LYS 173M HIS 174M PHE 175M PHE 176M ASP 177M ASP 178M ILE 179M ILE 180M THR 181M GLY 182M ARG 183M ASP 184M ALA 185M ILE 186M SER 187M VAL 188M ALA 189M ILE 190M MET 191M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M LEU 244M LEU 245M ILE 246M GLU 247M ASN 248M GLY 249M LYS 250M ARG 251M GLU 252M ALA 254M GLN 255M LYS 256M LYS 257M VAL 258M ASP 259M MET 260M ALA 261M TRP 263M ARG 264M ALA 265M TRP 266M ARG 267M LEU 268M PHE 269M ALA 270M VAL 271M LEU 272M THR 273M GLY 274M PRO 275M VAL 276M MET 277M ASP 278M TYR 279M TYR 280M THR 281M PRO 282M LEU 283M GLU 284M PHE 290M LYS 291M GLU 292M PHE 293M MET 294M TYR 295M GLU 296M TRP 297M ILE 298M ASP 312M LYS 313M PRO 314M TRP 315M TYR 316M TRP 317M ASP 318M LEU 319M PHE 320M LEU 321M LYS 322M ASP 323M ILE 324M ASP 325M GLU 326M LEU 327M HIS 328M HIS 329M SER 330M TYR 331M HIS 332M MET 333M GLY 334M VAL 335M TRP 336M TYR 337M TRP 338M ARG 339M THR 340M THR 341M ALA 342M TRP 343M TRP 344M ASN 345M PRO 346M ALA 347M ALA 348M GLY 349M VAL 350M THR 351M PRO 352M GLU 353M GLU 354M ARG 355M ASP 356M TRP 357M LEU 358M GLU 359M GLU 360M LYS 361M TYR 362M PRO 363M GLY 364M TRP 365M ASN 366M LYS 367M ARG 368M TRP 369M GLY 370M ARG 371M CYS 372M TRP 373M ASP 374M VAL 375M ILE 376M THR 377M GLU 378M ASN 379M VAL 380M LEU 381M ASN 382M ASP 383M ARG 384M MET 385M ASP 386M LEU 387M SER 389M PRO 390M GLU 391M THR 392M PRO 394M SER 395M VAL 396M CYS 397M ASN 398M MET 399M SER 400M GLN 401M ILE 402M PRO 403M LEU 404M VAL 405M GLY 406M VAL 407M PRO 408M GLY 409M ASP 410M ASP 411M TRP 412M ILE 414M GLU 415M VAL 416M PHE 417M SER 418M LEU 419M GLU 420M HIS 421M ASN 422M GLY 423M ARG 424M LEU 425M TYR 426M HIS 427M PHE 428M GLY 429M SER 430M GLU 431M VAL 432M ASP 433M ARG 434M TRP 435M VAL 436M PHE 437M GLN 438M GLN 439M ASP 440M PRO 441M VAL 442M GLN 443M TYR 444M GLN 445M ASN 446M HIS 447M ASN 449M ILE 450M VAL 451M ASP 452M ARG 453M PHE 454M LEU 455M ALA 456M GLY 457M GLN 458M ILE 459M GLN 460M PRO 461M MET 462M THR 463M LEU 464M GLU 465M GLY 466M ALA 467M LEU 468M TYR 470M MET 471M GLY 472M PHE 473M GLN 474M SER 475M ILE 476M GLU 477M GLU 478M MET 479M GLY 480M LYS 481M ASP 482M ALA 483M HIS 484M PHE 486M ALA 487M TRP 488M ALA 489M ASP 490M LYS 491M PRO 22N SER 23N GLU 24N TYR 25N ASP 26N ILE 27N VAL 28N SER 29N ARG 30N LYS 31N LEU 32N HIS 33N TYR 34N SER 35N THR 36N ASN 37N ASN 38N PRO 39N ASP 40N PRO 42N TRP 43N GLU 44N LEU 45N SER 46N PRO 47N SER 49N PRO 50N MET 51N ASN 52N LEU 53N TRP 54N TYR 55N LYS 56N GLN 57N TYR 58N ARG 59N ASN 60N ALA 61N SER 62N PRO 63N LEU 64N LYS 65N HIS 66N TRP 69N ALA 71N PHE 72N THR 73N ASP 74N PRO 75N ASP 76N GLN 77N LEU 78N VAL 79N TYR 80N ARG 81N THR 82N TYR 83N ASN 84N LEU 85N MET 86N GLN 87N ASP 88N GLY 89N GLN 90N GLU 91N TYR 93N VAL 94N GLN 95N SER 96N LEU 97N PHE 98N ASP 99N PHE 101N ASN 102N GLU 103N ARG 104N GLU 105N HIS 106N ASP 107N GLN 108N VAL 110N ARG 111N GLU 112N GLY 113N TRP 114N GLU 115N HIS 116N THR 117N MET 118N ALA 119N ARG 120N CYS 121N TYR 122N SER 123N PRO 124N LEU 125N ARG 126N TYR 127N LEU 128N PHE 129N HIS 130N CYS 131N LEU 132N GLN 133N MET 134N SER 135N SER 136N ALA 137N TYR 138N VAL 139N GLN 140N GLN 141N MET 142N ALA 143N PRO 144N ALA 145N SER 146N THR 147N ILE 148N SER 149N ASN 150N CYS 151N CYS 152N ILE 153N LEU 154N GLN 155N THR 156N ALA 157N ASP 158N SER 159N LEU 160N ARG 161N TRP 162N LEU 163N THR 164N HIS 165N THR 166N ALA 167N TYR 168N ARG 169N THR 170N HIS 171N GLU 172N LEU 173N SER 174N LEU 175N THR 176N TYR 177N PRO 178N ASP 179N ALA 180N GLY 181N LEU 182N GLY 183N GLU 184N GLU 186N ARG 187N GLU 188N LEU 189N TRP 190N GLU 191N GLN 197N GLY 198N LEU 199N ARG 200N GLU 201N LEU 202N MET 203N GLU 204N LYS 205N GLN 206N LEU 207N THR 208N ALA 209N PHE 210N ASP 211N TRP 212N GLY 213N GLU 214N ALA 215N PHE 216N VAL 217N SER 218N LEU 219N ASN 220N LEU 221N VAL 222N VAL 223N LYS 224N PRO 225N MET 226N ILE 227N VAL 228N GLU 229N SER 230N ILE 231N PHE 232N LYS 233N PRO 234N LEU 235N GLN 236N GLN 237N GLN 238N ALA 239N TRP 240N GLU 241N ASN 242N ASN 243N ASP 244N THR 245N LEU 246N LEU 247N PRO 248N LEU 249N LEU 250N ILE 251N ASP 252N SER 253N GLN 254N LEU 255N LYS 256N ASP 257N ALA 258N ARG 260N HIS 261N SER 262N ARG 263N TRP 264N SER 265N LYS 266N ALA 267N LEU 268N VAL 269N LYS 270N HIS 271N ALA 272N LEU 273N GLU 274N ASN 275N PRO 276N ASP 277N ASN 278N HIS 279N ALA 280N VAL 281N ILE 282N GLU 283N GLY 284N TRP 285N ILE 286N GLU 287N LYS 288N TRP 289N ARG 290N PRO 291N LEU 292N ALA 293N ASP 294N ARG 295N ALA 296N ALA 297N GLU 298N ALA 299N TYR 300N LEU 301N SER 302N MET 303N HIS 7O ALA 8O ALA 9O PHE 10O GLU 11O LYS 12O ASP 13O PHE 14O LEU 15O VAL 16O GLN 17O LEU 18O VAL 19O VAL 20O VAL 21O ASP 22O LEU 23O ASN 24O ASP 25O SER 26O MET 27O ASP 28O GLN 29O VAL 30O ALA 31O GLU 32O LYS 33O VAL 34O ALA 35O TYR 36O HIS 37O CYS 38O VAL 39O ASN 40O ARG 41O ARG 42O VAL 43O ALA 44O PRO 45O ARG 46O GLU 47O GLY 48O VAL 49O MET 50O ARG 51O VAL 52O ARG 53O LYS 54O HIS 55O ARG 56O SER 57O SER 70O GLY 71O LEU 72O ASN 73O PRO 74O THR 75O GLU 76O VAL 77O ILE 78O ASP 79O VAL 80O VAL 81O PHE 82O PRDWYELTRATNWTPYVTEEQLFPERMGHMIPLEKWEYDEPYKTSYPEYVSIYENSDPGWISTLKHYGAAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFEAQQGGPALQLLIENGKREAQKKVDMAWRAWRLFAVLTGPVMDYYTPLEFKEFMYEWIDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLSPETPSVCNMSQIPLVGVPGDDWIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHNIVDRFLAGQIQPMTLEGALYMGFQSIEEMGKDAHFAWADKPSEYDIVSRKLHYSTNNPDPWELSPSPMNLWYKQYRNASPLKHWAFTDPDQLVYRTYNLMQDGQEYVQSLFDFNEREHDQVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEERELWEQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDARHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSMHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSSGLNPTEVIDVVF PREDICTION PRO 5A ARG 6A ASP 8A TRP 9A TYR 10A GLU 11A LEU 12A THR 13A ARG 14A ALA 15A THR 16A ASN 17A TRP 18A THR 19A PRO 20A TYR 22A VAL 23A THR 24A GLU 25A GLU 26A GLN 27A LEU 28A PHE 29A PRO 30A GLU 31A ARG 32A MET 33A GLY 35A HIS 36A MET 37A ILE 39A PRO 40A LEU 41A GLU 42A LYS 43A TRP 44A GLU 45A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A TYR 55A PRO 56A GLU 57A TYR 58A VAL 59A SER 60A ILE 61A TYR 82A GLU 83A ASN 84A SER 85A ASP 86A PRO 87A GLY 88A TRP 89A ILE 90A SER 91A THR 92A LEU 93A LYS 94A HIS 96A TYR 97A GLY 98A ALA 99A ALA 101A VAL 102A GLY 103A GLU 104A TYR 105A ALA 106A ALA 107A VAL 108A THR 109A GLY 110A GLU 111A GLY 112A ARG 113A MET 114A ALA 115A ARG 116A PHE 117A SER 118A LYS 119A ALA 120A PRO 121A GLY 122A ASN 123A ARG 124A ASN 125A MET 126A ALA 127A THR 128A PHE 129A GLY 130A MET 131A MET 132A ASP 133A GLU 134A LEU 135A ARG 136A HIS 137A GLY 138A GLN 139A LEU 140A GLN 141A LEU 142A PHE 143A PHE 144A PRO 145A HIS 146A GLU 147A TYR 148A CYS 149A LYS 150A LYS 151A ASP 152A ARG 153A GLN 154A PHE 155A ASP 156A TRP 157A ALA 158A TRP 159A ARG 160A ALA 161A TYR 162A HIS 163A SER 164A ASN 165A GLU 166A TRP 167A ALA 168A ALA 169A ILE 170A ALA 171A ALA 172A LYS 173A HIS 174A PHE 175A PHE 176A ASP 177A ASP 178A ILE 179A ILE 180A THR 181A GLY 182A ARG 183A ASP 184A ALA 185A ILE 186A SER 187A VAL 188A ALA 189A ILE 190A MET 191A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A LEU 244A LEU 245A ILE 246A GLU 247A ASN 248A GLY 249A LYS 250A ARG 251A GLU 252A ALA 254A GLN 255A LYS 256A LYS 257A VAL 258A ASP 259A MET 260A ALA 261A TRP 263A ARG 264A ALA 265A TRP 266A ARG 267A LEU 268A PHE 269A ALA 270A VAL 271A LEU 272A THR 273A GLY 274A PRO 275A VAL 276A MET 277A ASP 278A TYR 279A TYR 280A THR 281A PRO 282A LEU 283A GLU 284A PHE 290A LYS 291A GLU 292A PHE 293A MET 294A TYR 295A GLU 296A TRP 297A ILE 298A ASP 312A LYS 313A PRO 314A TRP 315A TYR 316A TRP 317A ASP 318A LEU 319A PHE 320A LEU 321A LYS 322A ASP 323A ILE 324A ASP 325A GLU 326A LEU 327A HIS 328A HIS 329A SER 330A TYR 331A HIS 332A MET 333A GLY 334A VAL 335A TRP 336A TYR 337A TRP 338A ARG 339A THR 340A THR 341A ALA 342A TRP 343A TRP 344A ASN 345A PRO 346A ALA 347A ALA 348A GLY 349A VAL 350A THR 351A PRO 352A GLU 353A GLU 354A ARG 355A ASP 356A TRP 357A LEU 358A GLU 359A GLU 360A LYS 361A TYR 362A PRO 363A GLY 364A TRP 365A ASN 366A LYS 367A ARG 368A TRP 369A GLY 370A ARG 371A CYS 372A TRP 373A ASP 374A VAL 375A ILE 376A THR 377A GLU 378A ASN 379A VAL 380A LEU 381A ASN 382A ASP 383A ARG 384A MET 385A ASP 386A LEU 387A SER 389A PRO 390A GLU 391A THR 392A PRO 394A SER 395A VAL 396A CYS 397A ASN 398A MET 399A SER 400A GLN 401A ILE 402A PRO 403A LEU 404A VAL 405A GLY 406A VAL 407A PRO 408A GLY 409A ASP 410A ASP 411A TRP 412A ILE 414A GLU 415A VAL 416A PHE 417A SER 418A LEU 419A GLU 420A HIS 421A ASN 422A GLY 423A ARG 424A LEU 425A TYR 426A HIS 427A PHE 428A GLY 429A SER 430A GLU 431A VAL 432A ASP 433A ARG 434A TRP 435A VAL 436A PHE 437A GLN 438A GLN 439A ASP 440A PRO 441A VAL 442A GLN 443A TYR 444A GLN 445A ASN 446A HIS 447A ASN 449A ILE 450A VAL 451A ASP 452A ARG 453A PHE 454A LEU 455A ALA 456A GLY 457A GLN 458A ILE 459A GLN 460A PRO 461A MET 462A THR 463A LEU 464A GLU 465A GLY 466A ALA 467A LEU 468A TYR 470A MET 471A GLY 472A PHE 473A GLN 474A SER 475A ILE 476A GLU 477A GLU 478A MET 479A GLY 480A LYS 481A ASP 482A ALA 483A HIS 484A PHE 486A ALA 487A TRP 488A ALA 489A ASP 490A LYS 491A PRO 22B SER 23B GLU 24B TYR 25B ASP 26B ILE 27B VAL 28B SER 29B ARG 30B LYS 31B LEU 32B HIS 33B TYR 34B SER 35B THR 36B ASN 37B ASN 38B PRO 39B ASP 40B PRO 42B TRP 43B GLU 44B LEU 45B SER 46B PRO 47B SER 49B PRO 50B MET 51B ASN 52B LEU 53B TRP 54B TYR 55B LYS 56B GLN 57B TYR 58B ARG 59B ASN 60B ALA 61B SER 62B PRO 63B LEU 64B LYS 65B HIS 66B TRP 69B ALA 71B PHE 72B THR 73B ASP 74B PRO 75B ASP 76B GLN 77B LEU 78B VAL 79B TYR 80B ARG 81B THR 82B TYR 83B ASN 84B LEU 85B MET 86B GLN 87B ASP 88B GLY 89B GLN 90B GLU 91B TYR 93B VAL 94B GLN 95B SER 96B LEU 97B PHE 98B ASP 99B PHE 101B ASN 102B GLU 103B ARG 104B GLU 105B HIS 106B ASP 107B GLN 108B VAL 110B ARG 111B GLU 112B GLY 113B TRP 114B GLU 115B HIS 116B THR 117B MET 118B ALA 119B ARG 120B CYS 121B TYR 122B SER 123B PRO 124B LEU 125B ARG 126B TYR 127B LEU 128B PHE 129B HIS 130B CYS 131B LEU 132B GLN 133B MET 134B SER 135B SER 136B ALA 137B TYR 138B VAL 139B GLN 140B GLN 141B MET 142B ALA 143B PRO 144B ALA 145B SER 146B THR 147B ILE 148B SER 149B ASN 150B CYS 151B CYS 152B ILE 153B LEU 154B GLN 155B THR 156B ALA 157B ASP 158B SER 159B LEU 160B ARG 161B TRP 162B LEU 163B THR 164B HIS 165B THR 166B ALA 167B TYR 168B ARG 169B THR 170B HIS 171B GLU 172B LEU 173B SER 174B LEU 175B THR 176B TYR 177B PRO 178B ASP 179B ALA 180B GLY 181B LEU 182B GLY 183B GLU 184B GLU 186B ARG 187B GLU 188B LEU 189B TRP 190B GLU 191B GLN 197B GLY 198B LEU 199B ARG 200B GLU 201B LEU 202B MET 203B GLU 204B LYS 205B GLN 206B LEU 207B THR 208B ALA 209B PHE 210B ASP 211B TRP 212B GLY 213B GLU 214B ALA 215B PHE 216B VAL 217B SER 218B LEU 219B ASN 220B LEU 221B VAL 222B VAL 223B LYS 224B PRO 225B MET 226B ILE 227B VAL 228B GLU 229B SER 230B ILE 231B PHE 232B LYS 233B PRO 234B LEU 235B GLN 236B GLN 237B GLN 238B ALA 239B TRP 240B GLU 241B ASN 242B ASN 243B ASP 244B THR 245B LEU 246B LEU 247B PRO 248B LEU 249B LEU 250B ILE 251B ASP 252B SER 253B GLN 254B LEU 255B LYS 256B ASP 257B ALA 258B ARG 260B HIS 261B SER 262B ARG 263B TRP 264B SER 265B LYS 266B ALA 267B LEU 268B VAL 269B LYS 270B HIS 271B ALA 272B LEU 273B GLU 274B ASN 275B PRO 276B ASP 277B ASN 278B HIS 279B ALA 280B VAL 281B ILE 282B GLU 283B GLY 284B TRP 285B ILE 286B GLU 287B LYS 288B TRP 289B ARG 290B PRO 291B LEU 292B ALA 293B ASP 294B ARG 295B ALA 296B ALA 297B GLU 298B ALA 299B TYR 300B LEU 301B SER 302B MET 303B HIS 7C ALA 8C ALA 9C PHE 10C GLU 11C LYS 12C ASP 13C PHE 14C LEU 15C VAL 16C GLN 17C LEU 18C VAL 19C VAL 20C VAL 21C ASP 22C LEU 23C ASN 24C ASP 25C SER 26C MET 27C ASP 28C GLN 29C VAL 30C ALA 31C GLU 32C LYS 33C VAL 34C ALA 35C TYR 36C HIS 37C CYS 38C VAL 39C ASN 40C ARG 41C ARG 42C VAL 43C ALA 44C PRO 45C ARG 46C GLU 47C GLY 48C VAL 49C MET 50C ARG 51C VAL 52C ARG 53C LYS 54C HIS 55C ARG 56C SER 57C SER 70C GLY 71C LEU 72C ASN 73C PRO 74C THR 75C GLU 76C VAL 77C ILE 78C ASP 79C VAL 80C VAL 81C PHE 82C PRDWYELTRATNWTPYVTEEQLFPERMGHMIPLEKWEYDEPYKTSYPEYVSIYENSDPGWISTLKHYGAAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFEAQQGGPALQLLIENGKREAQKKVDMAWRAWRLFAVLTGPVMDYYTPLEFKEFMYEWIDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLSPETPSVCNMSQIPLVGVPGDDWIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHNIVDRFLAGQIQPMTLEGALYMGFQSIEEMGKDAHFAWADKPSEYDIVSRKLHYSTNNPDPWELSPSPMNLWYKQYRNASPLKHWAFTDPDQLVYRTYNLMQDGQEYVQSLFDFNEREHDQVREGWEHTMARCYSPLRYLFHCLQMSSAYVQQMAPASTISNCCILQTADSLRWLTHTAYRTHELSLTYPDAGLGEERELWEQGLRELMEKQLTAFDWGEAFVSLNLVVKPMIVESIFKPLQQQAWENNDTLLPLLIDSQLKDARHSRWSKALVKHALENPDNHAVIEGWIEKWRPLADRAAEAYLSMHAAFEKDFLVQLVVVDLNDSMDQVAEKVAYHCVNRRVAPREGVMRVRKHRSSGLNPTEVIDVVF -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 76 target and 76 prediction residues TARGET LIGAND AVG COORDINATES: -20.7562 -20.4825 24.2659 PREDICTION LIGAND AVG COORDINATES: -22.5843 17.5075 31.3345 DISTANCE = 38.6852 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: 44 residues out of a possible 18 overlap with TARGET VAL 23A ILE 39A PRO 40A LEU 41A GLU 45A ASP 48A GLU 49A SER 54A TYR 55A PRO 56A GLU 57A TYR 58A VAL 59A ILE 61A GLN 62A ARG 63A LEU 76A VIPLEDESYPEYVIQRL -------------------------------------------------------------------------------- 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 76 common out of 111 LIGAND residues L_RMSD = 42.0134 -------------------------------------------------------------------------------- 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) = 147.7610 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 514 atoms in TARGET INTERFACE 514 atoms in PREDICTION INTERFACE (projected) 371 atoms in TARGET INTERFACE RECEPTOR 371 atoms in PREDICTION INTERFACE RECEPTOR (projected) 573 atoms in TARGET LIGAND 573 atoms in PREDICTION LIGAND (projected) 6030 atoms in TARGET RECEPTOR 6030 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 11 residues out of a possible 61 overlap with TARGET VAL 23A ILE 39A PRO 40A LEU 41A GLU 45A ASP 48A GLU 49A SER 54A TYR 55A PRO 56A GLU 57A TYR 58A VAL 59A ILE 61A GLN 62A ARG 63A LEU 76A TYR 105A GLY 112A ARG 113A ARG 116A CYS 149A LYS 151A ARG 153A GLN 154A PHE 155A ASP 156A TRP 159A TYR 162A ILE 227A ARG 233A GLN 236A GLN 237A GLU 292A PHE 293A MET 294A TYR 295A GLU 296A TRP 297A ILE 298A TYR 331A HIS 332A GLY 334A VAL 335A TRP 336A TYR 337A ARG 384A LEU 387A VAL 388A PRO 390A THR 392A VIPLEDESYPEYVIQRLYGRRCKRQFDWYIRQQEFMYEWIYHGVWYRLVPT -------------------------------------------------------------------------------- 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 11 matching residues out of a possible 61 with RMSD of 14.6159 The matching residues are: TARGET GLU 27A MET 44A CYS 45A PRO 46A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A ALA 84A PRO 5M ARG 6M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M EMCPLEGITCRAHLWTFAPRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI PREDICTION GLU 27L MET 44L CYS 45L PRO 46L LEU 51L GLU 54L GLY 55L ILE 62L THR 63L CYS 64L ARG 65L ALA 66L HIS 67L LEU 68L TRP 69L THR 70L PHE 71L ALA 84L PRO 5A ARG 6A TYR 10A GLU 11A ARG 14A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A GLU 57A TYR 58A SER 60A ILE 61A MET 126A ASP 133A ARG 136A HIS 137A ALA 189A ILE 190A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A PHE 293A TYR 295A GLU 296A TRP 297A ILE 298A EMCPLEGITCRAHLWTFAPRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI -------------------------------------------------------------------------------- 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 61 common out of 121 INTERFACE residues I_RMSD = 14.6159 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 7945 atoms CALPHA contains 983 atoms BACKBONE contains 3932 atoms LIGAND contains 573 atoms RECEPTOR contains 4163 atoms INTERFACE contains 320 atoms INTERFACE LIGAND contains 143 atoms INTERFACE RECEPTOR contains 177 atoms TARGET INTERFACE RECEPTOR residues are PRO 5M ARG 6M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M PRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI TARGET INTERFACE LIGAND residues are GLU 27A MET 44A CYS 45A PRO 46A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A ALA 84A EMCPLEGITCRAHLWTFA -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 514 atoms in TARGET INTERFACE 514 atoms in PREDICTION INTERFACE (projected) 371 atoms in TARGET INTERFACE RECEPTOR 371 atoms in PREDICTION INTERFACE RECEPTOR (projected) 573 atoms in TARGET LIGAND 573 atoms in PREDICTION LIGAND (projected) 6030 atoms in TARGET RECEPTOR 6030 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 61 matching residues out of a possible 61 with RMSD of 14.5031 The matching residues are: TARGET GLU 27A MET 44A CYS 45A PRO 46A LEU 51A GLU 54A GLY 55A ILE 62A THR 63A CYS 64A ARG 65A ALA 66A HIS 67A LEU 68A TRP 69A THR 70A PHE 71A ALA 84A PRO 5M ARG 6M TYR 10M GLU 11M ARG 14M TYR 47M ASP 48M GLU 49M PRO 50M TYR 51M LYS 52M THR 53M SER 54M GLU 57M TYR 58M SER 60M ILE 61M MET 126M ASP 133M ARG 136M HIS 137M ALA 189M ILE 190M LEU 192M THR 193M PHE 194M SER 195M PHE 196M GLU 197M ALA 235M GLN 236M GLN 237M GLY 238M GLY 239M PRO 240M ALA 241M LEU 242M GLN 243M PHE 293M TYR 295M GLU 296M TRP 297M ILE 298M EMCPLEGITCRAHLWTFAPRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI PREDICTION GLU 27L MET 44L CYS 45L PRO 46L LEU 51L GLU 54L GLY 55L ILE 62L THR 63L CYS 64L ARG 65L ALA 66L HIS 67L LEU 68L TRP 69L THR 70L PHE 71L ALA 84L PRO 5A ARG 6A TYR 10A GLU 11A ARG 14A TYR 47A ASP 48A GLU 49A PRO 50A TYR 51A LYS 52A THR 53A SER 54A GLU 57A TYR 58A SER 60A ILE 61A MET 126A ASP 133A ARG 136A HIS 137A ALA 189A ILE 190A LEU 192A THR 193A PHE 194A SER 195A PHE 196A GLU 197A ALA 235A GLN 236A GLN 237A GLY 238A GLY 239A PRO 240A ALA 241A LEU 242A GLN 243A PHE 293A TYR 295A GLU 296A TRP 297A ILE 298A EMCPLEGITCRAHLWTFAPRYERYDEPYKTSEYSIMDRHAILTFSFEAQQGGPALQFYEWI -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 61 common out of 121 SIDE-CHAIN residues S_RMSD = 14.5031 -------------------------------------------------------------------------------- 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 = 42.0134 irmsdbb = 14.6159 classification = incorrect