-------------------------------------------------------------------------------- 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 2035 atoms CALPHA contains 263 atoms BACKBONE contains 1052 atoms LIGAND contains 557 atoms RECEPTOR contains 1478 atoms INTERFACE contains 948 atoms INTERFACE LIGAND contains 372 atoms INTERFACE RECEPTOR contains 576 atoms TARGET INTERFACE RECEPTOR residues are HIS 6B HIS 7B SER 26B TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B GLY 41B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B HHSYYVRAAAYALGKIGDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE TARGET INTERFACE LIGAND residues are PRO 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A SER 28A VAL 29A VAL 30A ARG 31A LYS 32A ALA 33A ALA 34A ALA 35A VAL 36A ALA 37A LEU 38A GLY 39A GLU 40A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A GLN 59A PHE 60A VAL 61A ARG 62A ILE 63A ALA 64A ALA 65A ALA 66A TRP 67A ALA 68A LEU 69A GLY 70A LYS 71A PEKVMYIKNLQDDSSVVRKAAAVALGEIGLALKDEDQFVRIAAAWALGK -------------------------------------------------------------------------------- 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 Renamed to : A B Matching the following chains: LIGAND: Target: A Prediction: B RECEPTOR: Target: B Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 T A: ------------PEKVEMYIKNLQDDSSVVRKAAAVALGEIGDERAVEPLIKALKDEDQFVRIAAAWALGKIGGERVRAAMEKLA-------- P B: MRGSHHHHHHTDPEKVEMYIKNLQDDSSVVRKAAAVALGEIGDERAVEPLIKALKDEDQFVRIAAAWALGKIGGERVRAAMEKLAETGTGFAR RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 T B: HHHHTDPEKVEMYIKNLQDDSYYVRRAAAYALGKIGDERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIGGERVRAAMEKLAETGTGFARKVAVNYLETH- P A: HHHHTDPEKVEMYIKNLQDDSYYVRRAAAYALGKIGDERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIGGERVRAAMEKLAETGTGFARKVAVNYLETHK Alternative match returns: "ABBA" -------------------------------------------------------------------------------- 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: PEKV.MYIKNLQDDSSVVRKAAAVALGEIG.......L..ALKDEDQFVRIAAAWALGK.............. T A: PEKVEMYIKNLQDDSSVVRKAAAVALGEIGDERAVEPLIKALKDEDQFVRIAAAWALGKIGGERVRAAMEKLA C A: PEKVEMYIKNLQDDSsvVRkAAAvALGeIGDERAVEPLIKALKDEDqFVRiaAAwALGkIGgER--------- S A: PEKVEMYIKNLQDDSSVVRKAAAVALGEIGDERAVEPLIKALKDEDQFVRIAAAWALGKIGGERVRAAMEKLA I B: HH..................SYYV.RAAAYALGKIG...............DAWVRRAAADALGQI...............EDGWVRQSAAVALGQ.........L......EDWFVRIAAAFALGE.................DGWVRQSAADA..E................................ T B: HHHHTDPEKVEMYIKNLQDDSYYVRRAAAYALGKIGDERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIGGERVRAAMEKLAETGTGFARKVAVNYLETH C B: ------PEKVEMYIKNLQDDSYYVRRAAAYALGKIGDERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIGGERVRAAMEKLAETGTGFARKVAVNYLETH S B: ......PEKVEMYIKNLQ...YYVRRAAAYALGKI..ERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEI..ERVRAAMEKLAETGTGFARKVAVNYLET.. -------------------------------------------------------------------------------- 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 B with TARGET CHAIN A: 100.00 % RECEPTOR PREDICTION CHAIN A with TARGET CHAIN B: 100.00 % -------------------------------------------------------------------------------- D E F I N I N G G R O U P S f o r P R E D I C T I O N -------------------------------------------------------------------------------- Groups summary for PREDICTION: MODEL contains 2208 atoms CALPHA contains 284 atoms BACKBONE contains 1136 atoms LIGAND contains 720 atoms RECEPTOR contains 1488 atoms INTERFACE contains 1245 atoms INTERFACE LIGAND contains 465 atoms INTERFACE RECEPTOR contains 780 atoms PREDICTION INTERFACE RECEPTOR residues are HIS 1A HIS 2A HIS 3A ARG 26A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A GLY 36A ASP 37A GLU 38A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLY 67A ASP 68A GLU 69A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A ILE 97A GLY 98A ASP 99A LEU 106A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ILE 128A GLY 129A ASP 130A LEU 137A LEU 141A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A LEU 156A GLY 157A GLU 158A ILE 159A GLY 160A VAL 164A ARG 165A MET 168A GLY 177A PHE 178A ALA 179A ARG 180A LYS 181A VAL 182A ALA 183A VAL 184A ASN 185A TYR 186A LEU 187A GLU 188A THR 189A HIS 190A LYS 191A HHHRAYALGKIGDEAWVRRAAADALGQIGDEDGWVRQSAAVALGQIGDLDWFVRIAAAFALGEIGDLLDGWVRQSAADALGEIGVRMGFARKVAVNYLETHK PREDICTION INTERFACE LIGAND residues are THR 202B PRO 204B GLU 205B VAL 207B GLU 208B MET 209B TYR 210B ILE 211B LYS 212B ASN 213B LEU 214B GLN 215B ASP 216B ASP 217B SER 218B VAL 221B ARG 222B LEU 229B GLY 233B ASP 234B GLU 235B ARG 236B ALA 237B VAL 238B GLU 239B PRO 240B LEU 241B ILE 242B LYS 243B ALA 244B LEU 245B LYS 246B ASP 247B GLU 248B ASP 249B VAL 252B ARG 253B ALA 256B LEU 260B ILE 263B GLY 265B GLU 266B ARG 267B VAL 268B ARG 269B ALA 270B ALA 271B MET 272B GLU 273B LYS 274B LEU 275B ALA 276B GLU 277B THR 278B GLY 279B THR 280B GLY 281B PHE 282B ARG 284B TPEVEMYIKNLQDDSVRLGDERAVEPLIKALKDEDVRALIGERVRAAMEKLAETGTGFR -------------------------------------------------------------------------------- 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 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A SER 28A VAL 29A VAL 30A ARG 31A LYS 32A ALA 33A ALA 34A ALA 35A VAL 36A ALA 37A LEU 38A GLY 39A GLU 40A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A GLN 59A PHE 60A VAL 61A ARG 62A ILE 63A ALA 64A ALA 65A ALA 66A TRP 67A ALA 68A LEU 69A GLY 70A LYS 71A HIS 6B HIS 7B SER 26B TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B GLY 41B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B PEKVMYIKNLQDDSSVVRKAAAVALGEIGLALKDEDQFVRIAAAWALGKHHSYYVRAAAYALGKIGDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE PROJECTED INTERFACE residues for PREDICTION PRO 204B GLU 205B LYS 206B VAL 207B MET 209B TYR 210B ILE 211B LYS 212B ASN 213B LEU 214B GLN 215B ASP 216B ASP 217B SER 218B SER 219B VAL 220B VAL 221B ARG 222B LYS 223B ALA 224B ALA 225B ALA 226B VAL 227B ALA 228B LEU 229B GLY 230B GLU 231B ILE 232B GLY 233B LEU 241B ALA 244B LEU 245B LYS 246B ASP 247B GLU 248B ASP 249B GLN 250B PHE 251B VAL 252B ARG 253B ILE 254B ALA 255B ALA 256B ALA 257B TRP 258B ALA 259B LEU 260B GLY 261B LYS 262B HIS 1A HIS 2A SER 21A TYR 22A TYR 23A VAL 24A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A GLY 36A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A LEU 106A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A GLU 158A PEKVMYIKNLQDDSSVVRKAAAVALGEIGLALKDEDQFVRIAAAWALGKHHSYYVRAAAYALGKIGDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE -------------------------------------------------------------------------------- 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 HIS 6B HIS 7B SER 26B TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B GLY 41B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B HHSYYVRAAAYALGKIGDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE PROJECTED RECEPTOR INTERFACE residues for PREDICTION HIS 1A HIS 2A SER 21A TYR 22A TYR 23A VAL 24A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A GLY 36A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A LEU 106A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A GLU 158A HHSYYVRAAAYALGKIGDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET PRO 13A GLU 14A LYS 15A VAL 16A GLU 17A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A SER 28A VAL 29A VAL 30A ARG 31A LYS 32A ALA 33A ALA 34A ALA 35A VAL 36A ALA 37A LEU 38A GLY 39A GLU 40A ILE 41A GLY 42A ASP 43A GLU 44A ARG 45A ALA 46A VAL 47A GLU 48A PRO 49A LEU 50A ILE 51A LYS 52A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A GLN 59A PHE 60A VAL 61A ARG 62A ILE 63A ALA 64A ALA 65A ALA 66A TRP 67A ALA 68A LEU 69A GLY 70A LYS 71A ILE 72A GLY 73A GLY 74A GLU 75A ARG 76A VAL 77A ARG 78A ALA 79A ALA 80A MET 81A GLU 82A LYS 83A LEU 84A ALA 85A PEKVEMYIKNLQDDSSVVRKAAAVALGEIGDERAVEPLIKALKDEDQFVRIAAAWALGKIGGERVRAAMEKLA PROJECTED LIGAND residues for PREDICTION PRO 204B GLU 205B LYS 206B VAL 207B GLU 208B MET 209B TYR 210B ILE 211B LYS 212B ASN 213B LEU 214B GLN 215B ASP 216B ASP 217B SER 218B SER 219B VAL 220B VAL 221B ARG 222B LYS 223B ALA 224B ALA 225B ALA 226B VAL 227B ALA 228B LEU 229B GLY 230B GLU 231B ILE 232B GLY 233B ASP 234B GLU 235B ARG 236B ALA 237B VAL 238B GLU 239B PRO 240B LEU 241B ILE 242B LYS 243B ALA 244B LEU 245B LYS 246B ASP 247B GLU 248B ASP 249B GLN 250B PHE 251B VAL 252B ARG 253B ILE 254B ALA 255B ALA 256B ALA 257B TRP 258B ALA 259B LEU 260B GLY 261B LYS 262B ILE 263B GLY 264B GLY 265B GLU 266B ARG 267B VAL 268B ARG 269B ALA 270B ALA 271B MET 272B GLU 273B LYS 274B LEU 275B ALA 276B PEKVEMYIKNLQDDSSVVRKAAAVALGEIGDERAVEPLIKALKDEDQFVRIAAAWALGKIGGERVRAAMEKLA -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET HIS 6B HIS 7B HIS 8B HIS 9B THR 10B ASP 11B PRO 12B GLU 13B LYS 14B VAL 15B GLU 16B MET 17B TYR 18B ILE 19B LYS 20B ASN 21B LEU 22B GLN 23B ASP 24B ASP 25B SER 26B TYR 27B TYR 28B VAL 29B ARG 30B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B GLY 41B ASP 42B GLU 43B ARG 44B ALA 45B VAL 46B GLU 47B PRO 48B LEU 49B ILE 50B LYS 51B ALA 52B LEU 53B LYS 54B ASP 55B GLU 56B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLY 72B ASP 73B GLU 74B ARG 75B ALA 76B VAL 77B GLU 78B PRO 79B LEU 80B ILE 81B LYS 82B ALA 83B LEU 84B LYS 85B ASP 86B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B ILE 102B GLY 103B ASP 104B GLU 105B ARG 106B ALA 107B VAL 108B GLU 109B PRO 110B LEU 111B ILE 112B LYS 113B ALA 114B LEU 115B LYS 116B ASP 117B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ILE 133B GLY 134B ASP 135B GLU 136B ARG 137B ALA 138B VAL 139B GLU 140B PRO 141B LEU 142B ILE 143B LYS 144B ALA 145B LEU 146B LYS 147B ASP 148B GLU 149B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B LEU 161B GLY 162B GLU 163B ILE 164B GLY 165B GLY 166B GLU 167B ARG 168B VAL 169B ARG 170B ALA 171B ALA 172B MET 173B GLU 174B LYS 175B LEU 176B ALA 177B GLU 178B THR 179B GLY 180B THR 181B GLY 182B PHE 183B ALA 184B ARG 185B LYS 186B VAL 187B ALA 188B VAL 189B ASN 190B TYR 191B LEU 192B GLU 193B THR 194B HIS 195B HHHHTDPEKVEMYIKNLQDDSYYVRRAAAYALGKIGDERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIGGERVRAAMEKLAETGTGFARKVAVNYLETH PROJECTED RECEPTOR residues for PREDICTION HIS 1A HIS 2A HIS 3A HIS 4A THR 5A ASP 6A PRO 7A GLU 8A LYS 9A VAL 10A GLU 11A MET 12A TYR 13A ILE 14A LYS 15A ASN 16A LEU 17A GLN 18A ASP 19A ASP 20A SER 21A TYR 22A TYR 23A VAL 24A ARG 25A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A GLY 36A ASP 37A GLU 38A ARG 39A ALA 40A VAL 41A GLU 42A PRO 43A LEU 44A ILE 45A LYS 46A ALA 47A LEU 48A LYS 49A ASP 50A GLU 51A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLY 67A ASP 68A GLU 69A ARG 70A ALA 71A VAL 72A GLU 73A PRO 74A LEU 75A ILE 76A LYS 77A ALA 78A LEU 79A LYS 80A ASP 81A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A ILE 97A GLY 98A ASP 99A GLU 100A ARG 101A ALA 102A VAL 103A GLU 104A PRO 105A LEU 106A ILE 107A LYS 108A ALA 109A LEU 110A LYS 111A ASP 112A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ILE 128A GLY 129A ASP 130A GLU 131A ARG 132A ALA 133A VAL 134A GLU 135A PRO 136A LEU 137A ILE 138A LYS 139A ALA 140A LEU 141A LYS 142A ASP 143A GLU 144A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A LEU 156A GLY 157A GLU 158A ILE 159A GLY 160A GLY 161A GLU 162A ARG 163A VAL 164A ARG 165A ALA 166A ALA 167A MET 168A GLU 169A LYS 170A LEU 171A ALA 172A GLU 173A THR 174A GLY 175A THR 176A GLY 177A PHE 178A ALA 179A ARG 180A LYS 181A VAL 182A ALA 183A VAL 184A ASN 185A TYR 186A LEU 187A GLU 188A THR 189A HIS 190A HHHHTDPEKVEMYIKNLQDDSYYVRRAAAYALGKIGDERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIGGERVRAAMEKLAETGTGFARKVAVNYLETH -------------------------------------------------------------------------------- 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: 56 Number of Clashes: 12 TARGET NATIVE CONTACTS: 52 PREDICTION NO CONTACTS: 56 of which native: 0 and non-native: 56 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 49 PREDICTION INTERFACE RESIDUES: 59 of which native: 28 and non-native: 31 p(IR) = 0.5714 p(OP) = 0.5254 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 75 PREDICTION INTERFACE RESIDUES: 102 of which native: 66 and non-native: 36 p(IR) = 0.8800 p(OP) = 0.3529 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 6555.60 RECEPTOR ASA: 10157.30 COMPLEX ASA: 14601.00 IA = 2111.90 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 13A LYS 15A MET 18A TYR 19A ASN 22A ASP 25A ASP 26A SER 27A SER 28A VAL 29A VAL 30A LYS 32A ALA 33A ALA 34A VAL 36A ALA 37A GLU 40A ILE 41A LEU 54A GLN 59A PHE 60A ARG 62A ILE 63A ALA 64A ALA 66A TRP 67A TYR 27B TYR 28B ARG 31B TYR 35B LYS 39B TRP 59B ARG 62B ASP 66B GLN 70B TRP 90B GLN 93B SER 94B VAL 97B TRP 120B PHE 121B ILE 124B ALA 125B PHE 128B TRP 152B SER 156B PKMYNDDSSVVKAAVAEILQFRIAAWYYRYKWRDQWQSVWFIAFWS PREDICTION GLU 208B ILE 211B LYS 212B GLN 215B ASP 216B ASP 217B ASP 234B GLU 235B ARG 236B GLU 239B PRO 240B ILE 242B LYS 243B ALA 244B LYS 246B ASP 247B ARG 267B ARG 269B ALA 270B ALA 271B GLU 273B LYS 274B ALA 276B GLU 277B ARG 284B HIS 1A HIS 2A TYR 30A GLY 33A LYS 34A ASP 61A GLN 65A GLY 67A TRP 85A GLN 88A SER 89A VAL 92A GLY 95A GLN 96A GLY 98A TRP 115A PHE 116A ILE 119A PHE 123A GLY 126A GLU 127A TRP 147A GLN 150A SER 151A ALA 153A ASP 154A ALA 155A GLY 157A GLU 158A LYS 181A VAL 182A ASN 185A TYR 186A GLU 188A THR 189A HIS 190A EIKQDDDEREPIKAKDRRAAEKAERHHYGKDQGWQSVGQGWFIFGEWQSADAGEKVNYETH TARGET residue composition PRO 1 GLY 0 ALA 6 VAL 4 LEU 1 ILE 3 MET 1 PHE 3 TYR 4 TRP 5 HIS 0 CYS 0 SER 4 THR 0 ASN 1 GLN 3 ASP 3 GLU 1 LYS 3 ARG 3 UNK 0 non-polar 24 (52.2%) polar 12 (26.1%) charged 10 (21.7%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 1 GLY 6 ALA 6 VAL 2 LEU 0 ILE 3 MET 0 PHE 2 TYR 2 TRP 3 HIS 3 CYS 0 SER 2 THR 1 ASN 1 GLN 5 ASP 6 GLU 8 LYS 6 ARG 4 UNK 0 non-polar 23 (37.7%) polar 11 (18.0%) charged 27 (44.3%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 26 PREDICTION LIGAND INTERFACE RESIDUES: 25 of which native: 2 and non-native: 23 f(IR)_L = 0.0769 f(OP)_L = 0.9200 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 20 PREDICTION RECEPTOR INTERFACE RESIDUES: 36 of which native: 14 and non-native: 22 f(IR)_R = 0.7000 f(OP)_R = 0.6111 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2035 atoms CALPHA contains 263 atoms BACKBONE contains 1052 atoms LIGAND contains 403 atoms RECEPTOR contains 1423 atoms INTERFACE contains 845 atoms INTERFACE LIGAND contains 289 atoms INTERFACE RECEPTOR contains 556 atoms TARGET INTERFACE RECEPTOR residues are SER 26B TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B GLY 41B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B SYYVRAAAYALGKIGDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE TARGET INTERFACE LIGAND residues are PRO 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A VAL 30A ARG 31A ALA 33A ALA 34A ALA 35A ALA 37A LEU 38A GLY 39A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A PHE 60A VAL 61A ARG 62A ALA 65A ALA 66A ALA 68A LEU 69A GLY 70A PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALG -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 845 atoms in TARGET INTERFACE 845 atoms in PREDICTION INTERFACE (projected) 556 atoms in TARGET INTERFACE RECEPTOR 556 atoms in PREDICTION INTERFACE RECEPTOR (projected) 403 atoms in TARGET LIGAND 403 atoms in PREDICTION LIGAND (projected) 1371 atoms in TARGET RECEPTOR 1371 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: 64 residues out of a possible 73 overlap with TARGET ARG 26A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A GLY 36A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A LEU 106A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A GLU 158A RAYALGKIGAWVRRAAADALGQIDGWVRQSAAVALGQLDWFVRIAAAFALGEDGWVRQSAADAE -------------------------------------------------------------------------------- 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 53 common out of 73 LIGAND residues M_RMSD(L) = 2.2750 -------------------------------------------------------------------------------- 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 176 common out of 190 RECEPTOR residues M_RMSD(R) = 0.5661 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 2035 atoms CALPHA contains 263 atoms BACKBONE contains 1052 atoms LIGAND contains 403 atoms RECEPTOR contains 1371 atoms INTERFACE contains 835 atoms INTERFACE LIGAND contains 289 atoms INTERFACE RECEPTOR contains 546 atoms TARGET INTERFACE LIGAND residues are PRO 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A VAL 30A ARG 31A ALA 33A ALA 34A ALA 35A ALA 37A LEU 38A GLY 39A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A PHE 60A VAL 61A ARG 62A ALA 65A ALA 66A ALA 68A LEU 69A GLY 70A PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALG TARGET INTERFACE RECEPTOR residues are TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B YYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 835 atoms in TARGET INTERFACE 835 atoms in PREDICTION INTERFACE (projected) 546 atoms in TARGET INTERFACE RECEPTOR 546 atoms in PREDICTION INTERFACE RECEPTOR (projected) 403 atoms in TARGET LIGAND 403 atoms in PREDICTION LIGAND (projected) 1371 atoms in TARGET RECEPTOR 1371 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 71 matching residues out of a possible 75 with RMSD of 0.4574 The matching residues are: TARGET TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B YYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE PREDICTION TYR 22A TYR 23A VAL 24A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A LEU 106A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A GLU 158A YYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.5661 The matching residues are: TARGET PRO 12B GLU 13B LYS 14B VAL 15B GLU 16B MET 17B TYR 18B ILE 19B LYS 20B ASN 21B LEU 22B GLN 23B TYR 27B TYR 28B VAL 29B ARG 30B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B GLU 43B ARG 44B ALA 45B VAL 46B GLU 47B PRO 48B LEU 49B ILE 50B LYS 51B ALA 52B LEU 53B LYS 54B ASP 55B GLU 56B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLY 72B ASP 73B GLU 74B ARG 75B ALA 76B VAL 77B GLU 78B PRO 79B LEU 80B ILE 81B LYS 82B ALA 83B LEU 84B LYS 85B ASP 86B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B ILE 102B GLY 103B ASP 104B GLU 105B ARG 106B ALA 107B VAL 108B GLU 109B PRO 110B LEU 111B ILE 112B LYS 113B ALA 114B LEU 115B LYS 116B ASP 117B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ILE 133B GLY 134B ASP 135B GLU 136B ARG 137B ALA 138B VAL 139B GLU 140B PRO 141B LEU 142B ILE 143B LYS 144B ALA 145B LEU 146B LYS 147B ASP 148B GLU 149B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B LEU 161B GLY 162B GLU 163B ILE 164B GLU 167B ARG 168B VAL 169B ARG 170B ALA 171B ALA 172B MET 173B GLU 174B LYS 175B LEU 176B ALA 177B GLU 178B THR 179B GLY 180B THR 181B GLY 182B PHE 183B ALA 184B ARG 185B LYS 186B VAL 187B ALA 188B VAL 189B ASN 190B TYR 191B LEU 192B GLU 193B THR 194B PEKVEMYIKNLQYYVRRAAAYALGKIERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIERVRAAMEKLAETGTGFARKVAVNYLET PREDICTION PRO 7A GLU 8A LYS 9A VAL 10A GLU 11A MET 12A TYR 13A ILE 14A LYS 15A ASN 16A LEU 17A GLN 18A TYR 22A TYR 23A VAL 24A ARG 25A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A GLU 38A ARG 39A ALA 40A VAL 41A GLU 42A PRO 43A LEU 44A ILE 45A LYS 46A ALA 47A LEU 48A LYS 49A ASP 50A GLU 51A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLY 67A ASP 68A GLU 69A ARG 70A ALA 71A VAL 72A GLU 73A PRO 74A LEU 75A ILE 76A LYS 77A ALA 78A LEU 79A LYS 80A ASP 81A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A ILE 97A GLY 98A ASP 99A GLU 100A ARG 101A ALA 102A VAL 103A GLU 104A PRO 105A LEU 106A ILE 107A LYS 108A ALA 109A LEU 110A LYS 111A ASP 112A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ILE 128A GLY 129A ASP 130A GLU 131A ARG 132A ALA 133A VAL 134A GLU 135A PRO 136A LEU 137A ILE 138A LYS 139A ALA 140A LEU 141A LYS 142A ASP 143A GLU 144A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A LEU 156A GLY 157A GLU 158A ILE 159A GLU 162A ARG 163A VAL 164A ARG 165A ALA 166A ALA 167A MET 168A GLU 169A LYS 170A LEU 171A ALA 172A GLU 173A THR 174A GLY 175A THR 176A GLY 177A PHE 178A ALA 179A ARG 180A LYS 181A VAL 182A ALA 183A VAL 184A ASN 185A TYR 186A LEU 187A GLU 188A THR 189A PEKVEMYIKNLQYYVRRAAAYALGKIERAVEPLIKALKDEDAWVRRAAADALGQIGDERAVEPLIKALKDEDGWVRQSAAVALGQIGDERAVEPLIKALKDEDWFVRIAAAFALGEIGDERAVEPLIKALKDEDGWVRQSAADALGEIERVRAAMEKLAETGTGFARKVAVNYLET -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 53 target and 53 prediction residues TARGET LIGAND AVG COORDINATES: 1.2890 20.0946 6.5298 PREDICTION LIGAND AVG COORDINATES: 17.7261 7.4777 1.1400 DISTANCE = 21.4106 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: 41 residues out of a possible 39 overlap with TARGET HIS 1A HIS 2A HIS 3A THR 5A ASP 6A GLU 8A LYS 9A GLU 11A TYR 13A ILE 14A ASN 16A LEU 17A ASP 20A SER 21A TYR 22A TYR 23A ARG 25A ARG 26A LYS 34A GLU 38A ARG 39A ALA 40A VAL 41A GLU 42A ILE 45A LYS 46A ALA 47A ASP 50A GLU 51A ALA 53A TRP 54A HHHTDEKEYINLDSYYRRKERAVEIKADEAW -------------------------------------------------------------------------------- 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 53 common out of 73 LIGAND residues L_RMSD = 25.4413 -------------------------------------------------------------------------------- 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) = 160.3550 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 835 atoms in TARGET INTERFACE 835 atoms in PREDICTION INTERFACE (projected) 546 atoms in TARGET INTERFACE RECEPTOR 546 atoms in PREDICTION INTERFACE RECEPTOR (projected) 403 atoms in TARGET LIGAND 403 atoms in PREDICTION LIGAND (projected) 1371 atoms in TARGET RECEPTOR 1371 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 91 residues out of a possible 110 overlap with TARGET HIS 1A HIS 2A HIS 3A THR 5A ASP 6A GLU 8A LYS 9A GLU 11A TYR 13A ILE 14A ASN 16A LEU 17A ASP 20A SER 21A TYR 22A TYR 23A ARG 25A ARG 26A LYS 34A GLU 38A ARG 39A ALA 40A VAL 41A GLU 42A ILE 45A LYS 46A ALA 47A ASP 50A GLU 51A ALA 53A TRP 54A LEU 94A GLN 96A ILE 97A GLU 100A ARG 101A ALA 102A VAL 103A PRO 105A LEU 106A ILE 107A LYS 108A ALA 124A LEU 125A GLY 126A ILE 128A GLY 129A GLU 131A ARG 132A ALA 133A VAL 134A GLU 135A LEU 137A ILE 138A ASP 154A ALA 155A LEU 156A GLY 157A ILE 159A GLY 160A GLU 162A ARG 163A VAL 164A ARG 165A ALA 166A ALA 167A MET 168A ALA 179A TYR 186A LEU 187A GLU 188A HIS 190A LYS 191A ARG 193B SER 195B HIS 196B HIS 197B HIS 198B HIS 199B GLN 215B ASP 216B SER 218B VAL 220B VAL 221B ARG 222B LYS 223B ALA 224B ALA 226B LEU 229B HHHTDEKEYINLDSYYRRKERAVEIKADEAWLQIERAVPLIKALGIGERAVELIDALGIGERVRAAMAYLEHKRSHHHHQDSVVRKAAL -------------------------------------------------------------------------------- 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 91 matching residues out of a possible 110 with RMSD of 10.8149 The matching residues are: TARGET PRO 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A VAL 30A ARG 31A ALA 33A ALA 34A ALA 35A ALA 37A LEU 38A GLY 39A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A PHE 60A VAL 61A ARG 62A ALA 65A ALA 66A ALA 68A LEU 69A GLY 70A TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALGYYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE PREDICTION PRO 204B GLU 205B LYS 206B VAL 207B MET 209B TYR 210B ILE 211B LYS 212B ASN 213B LEU 214B GLN 215B ASP 216B ASP 217B SER 218B VAL 221B ARG 222B ALA 224B ALA 225B ALA 226B ALA 228B LEU 229B GLY 230B ILE 232B GLY 233B LEU 241B ALA 244B LEU 245B LYS 246B ASP 247B GLU 248B ASP 249B PHE 251B VAL 252B ARG 253B ALA 256B ALA 257B ALA 259B LEU 260B GLY 261B TYR 22A TYR 23A VAL 24A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A LEU 106A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A GLU 158A PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALGYYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE -------------------------------------------------------------------------------- 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 110 common out of 124 INTERFACE residues I_RMSD = 10.8149 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 2035 atoms CALPHA contains 263 atoms BACKBONE contains 1052 atoms LIGAND contains 403 atoms RECEPTOR contains 1371 atoms INTERFACE contains 835 atoms INTERFACE LIGAND contains 289 atoms INTERFACE RECEPTOR contains 546 atoms TARGET INTERFACE RECEPTOR residues are TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B YYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE TARGET INTERFACE LIGAND residues are PRO 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A VAL 30A ARG 31A ALA 33A ALA 34A ALA 35A ALA 37A LEU 38A GLY 39A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A PHE 60A VAL 61A ARG 62A ALA 65A ALA 66A ALA 68A LEU 69A GLY 70A PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALG -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 835 atoms in TARGET INTERFACE 835 atoms in PREDICTION INTERFACE (projected) 546 atoms in TARGET INTERFACE RECEPTOR 546 atoms in PREDICTION INTERFACE RECEPTOR (projected) 403 atoms in TARGET LIGAND 403 atoms in PREDICTION LIGAND (projected) 1371 atoms in TARGET RECEPTOR 1371 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 110 matching residues out of a possible 110 with RMSD of 12.3545 The matching residues are: TARGET PRO 13A GLU 14A LYS 15A VAL 16A MET 18A TYR 19A ILE 20A LYS 21A ASN 22A LEU 23A GLN 24A ASP 25A ASP 26A SER 27A VAL 30A ARG 31A ALA 33A ALA 34A ALA 35A ALA 37A LEU 38A GLY 39A ILE 41A GLY 42A LEU 50A ALA 53A LEU 54A LYS 55A ASP 56A GLU 57A ASP 58A PHE 60A VAL 61A ARG 62A ALA 65A ALA 66A ALA 68A LEU 69A GLY 70A TYR 27B TYR 28B VAL 29B ARG 31B ALA 32B ALA 33B ALA 34B TYR 35B ALA 36B LEU 37B GLY 38B LYS 39B ILE 40B ASP 57B ALA 58B TRP 59B VAL 60B ARG 61B ARG 62B ALA 63B ALA 64B ALA 65B ASP 66B ALA 67B LEU 68B GLY 69B GLN 70B ILE 71B GLU 87B ASP 88B GLY 89B TRP 90B VAL 91B ARG 92B GLN 93B SER 94B ALA 95B ALA 96B VAL 97B ALA 98B LEU 99B GLY 100B GLN 101B LEU 111B GLU 118B ASP 119B TRP 120B PHE 121B VAL 122B ARG 123B ILE 124B ALA 125B ALA 126B ALA 127B PHE 128B ALA 129B LEU 130B GLY 131B GLU 132B ASP 150B GLY 151B TRP 152B VAL 153B ARG 154B GLN 155B SER 156B ALA 157B ALA 158B ASP 159B ALA 160B GLU 163B PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALGYYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE PREDICTION PRO 204B GLU 205B LYS 206B VAL 207B MET 209B TYR 210B ILE 211B LYS 212B ASN 213B LEU 214B GLN 215B ASP 216B ASP 217B SER 218B VAL 221B ARG 222B ALA 224B ALA 225B ALA 226B ALA 228B LEU 229B GLY 230B ILE 232B GLY 233B LEU 241B ALA 244B LEU 245B LYS 246B ASP 247B GLU 248B ASP 249B PHE 251B VAL 252B ARG 253B ALA 256B ALA 257B ALA 259B LEU 260B GLY 261B TYR 22A TYR 23A VAL 24A ARG 26A ALA 27A ALA 28A ALA 29A TYR 30A ALA 31A LEU 32A GLY 33A LYS 34A ILE 35A ASP 52A ALA 53A TRP 54A VAL 55A ARG 56A ARG 57A ALA 58A ALA 59A ALA 60A ASP 61A ALA 62A LEU 63A GLY 64A GLN 65A ILE 66A GLU 82A ASP 83A GLY 84A TRP 85A VAL 86A ARG 87A GLN 88A SER 89A ALA 90A ALA 91A VAL 92A ALA 93A LEU 94A GLY 95A GLN 96A LEU 106A GLU 113A ASP 114A TRP 115A PHE 116A VAL 117A ARG 118A ILE 119A ALA 120A ALA 121A ALA 122A PHE 123A ALA 124A LEU 125A GLY 126A GLU 127A ASP 145A GLY 146A TRP 147A VAL 148A ARG 149A GLN 150A SER 151A ALA 152A ALA 153A ASP 154A ALA 155A GLU 158A PEKVMYIKNLQDDSVRAAAALGIGLALKDEDFVRAAALGYYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 110 common out of 124 SIDE-CHAIN residues S_RMSD = 12.3545 -------------------------------------------------------------------------------- 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 = 25.4413 irmsdbb = 10.8149 classification = incorrect