-------------------------------------------------------------------------------- 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 2207 atoms CALPHA contains 284 atoms BACKBONE contains 1136 atoms LIGAND contains 720 atoms RECEPTOR contains 1487 atoms INTERFACE contains 869 atoms INTERFACE LIGAND contains 341 atoms INTERFACE RECEPTOR contains 528 atoms PREDICTION INTERFACE RECEPTOR residues are HIS 12A HIS 13A HIS 14A HIS 15A THR 16A ASP 17A PRO 18A VAL 21A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A GLY 47A ASP 48A GLU 49A ARG 50A ALA 51A VAL 52A GLU 53A ILE 56A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLY 78A ASP 79A GLU 80A ARG 81A ALA 82A VAL 83A GLU 84A PRO 85A ILE 87A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A ILE 108A GLY 109A ASP 110A GLU 111A ARG 112A ALA 113A VAL 114A GLU 115A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ILE 139A GLY 140A ASP 141A GLU 142A ARG 143A ALA 144A VAL 145A ALA 166A LEU 167A GLY 168A GLU 169A ILE 170A GLY 171A GLY 172A GLU 173A ARG 174A VAL 175A HHHHTDPVALGKIGDERAVEIALGQIGDERAVEPIAVALGQIGDERAVEAFALGEIGDERAVALGEIGGERV PREDICTION INTERFACE LIGAND residues are LYS 32B ALA 35B VAL 36B GLY 39B GLU 40B GLY 42B GLU 44B VAL 47B LEU 50B ILE 51B LEU 54B GLN 59B PHE 60B VAL 61B ARG 62B ILE 63B ALA 64B ALA 65B ALA 66B TRP 67B ALA 68B LEU 69B GLY 70B LYS 71B ILE 72B GLY 73B GLY 74B GLU 75B ARG 76B VAL 77B ARG 78B ALA 79B ALA 80B MET 81B GLU 82B LYS 83B LEU 84B ALA 85B GLU 86B THR 87B GLY 88B THR 89B GLY 90B PHE 91B ALA 92B ARG 93B KAVGEGEVLILQFVRIAAAWALGKIGGERVRAAMEKLAETGTGFAR -------------------------------------------------------------------------------- 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 13B GLU 14B LYS 15B VAL 16B MET 18B TYR 19B ILE 20B LYS 21B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B SER 28B VAL 29B VAL 30B ARG 31B LYS 32B ALA 33B ALA 34B ALA 35B VAL 36B ALA 37B LEU 38B GLY 39B GLU 40B ILE 41B GLY 42B LEU 50B ALA 53B LEU 54B LYS 55B ASP 56B GLU 57B ASP 58B GLN 59B PHE 60B VAL 61B ARG 62B ILE 63B ALA 64B ALA 65B ALA 66B TRP 67B ALA 68B LEU 69B GLY 70B LYS 71B HIS 12A HIS 13A SER 32A TYR 33A TYR 34A VAL 35A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A GLY 47A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A LEU 117A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A GLU 169A 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 12A HIS 13A SER 32A TYR 33A TYR 34A VAL 35A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A GLY 47A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A LEU 117A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A GLU 169A 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 13B GLU 14B LYS 15B VAL 16B GLU 17B MET 18B TYR 19B ILE 20B LYS 21B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B SER 28B VAL 29B VAL 30B ARG 31B LYS 32B ALA 33B ALA 34B ALA 35B VAL 36B ALA 37B LEU 38B GLY 39B GLU 40B ILE 41B GLY 42B ASP 43B GLU 44B ARG 45B ALA 46B VAL 47B GLU 48B PRO 49B LEU 50B ILE 51B LYS 52B ALA 53B LEU 54B LYS 55B ASP 56B GLU 57B ASP 58B GLN 59B PHE 60B VAL 61B ARG 62B ILE 63B ALA 64B ALA 65B ALA 66B TRP 67B ALA 68B LEU 69B GLY 70B LYS 71B ILE 72B GLY 73B GLY 74B GLU 75B ARG 76B VAL 77B ARG 78B ALA 79B ALA 80B MET 81B GLU 82B LYS 83B LEU 84B ALA 85B 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 12A HIS 13A HIS 14A HIS 15A THR 16A ASP 17A PRO 18A GLU 19A LYS 20A VAL 21A GLU 22A MET 23A TYR 24A ILE 25A LYS 26A ASN 27A LEU 28A GLN 29A ASP 30A ASP 31A SER 32A TYR 33A TYR 34A VAL 35A ARG 36A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A GLY 47A ASP 48A GLU 49A ARG 50A ALA 51A VAL 52A GLU 53A PRO 54A LEU 55A ILE 56A LYS 57A ALA 58A LEU 59A LYS 60A ASP 61A GLU 62A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLY 78A ASP 79A GLU 80A ARG 81A ALA 82A VAL 83A GLU 84A PRO 85A LEU 86A ILE 87A LYS 88A ALA 89A LEU 90A LYS 91A ASP 92A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A ILE 108A GLY 109A ASP 110A GLU 111A ARG 112A ALA 113A VAL 114A GLU 115A PRO 116A LEU 117A ILE 118A LYS 119A ALA 120A LEU 121A LYS 122A ASP 123A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ILE 139A GLY 140A ASP 141A GLU 142A ARG 143A ALA 144A VAL 145A GLU 146A PRO 147A LEU 148A ILE 149A LYS 150A ALA 151A LEU 152A LYS 153A ASP 154A GLU 155A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A LEU 167A GLY 168A GLU 169A ILE 170A GLY 171A GLY 172A GLU 173A ARG 174A VAL 175A ARG 176A ALA 177A ALA 178A MET 179A GLU 180A LYS 181A LEU 182A ALA 183A GLU 184A THR 185A GLY 186A THR 187A GLY 188A PHE 189A ALA 190A ARG 191A LYS 192A VAL 193A ALA 194A VAL 195A ASN 196A TYR 197A LEU 198A GLU 199A THR 200A HIS 201A 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: 55 Number of Clashes: 22 TARGET NATIVE CONTACTS: 52 PREDICTION NO CONTACTS: 55 of which native: 0 and non-native: 55 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 49 PREDICTION INTERFACE RESIDUES: 46 of which native: 21 and non-native: 25 p(IR) = 0.4286 p(OP) = 0.5435 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 75 PREDICTION INTERFACE RESIDUES: 72 of which native: 27 and non-native: 45 p(IR) = 0.3600 p(OP) = 0.6250 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 6557.10 RECEPTOR ASA: 10211.10 COMPLEX ASA: 15143.20 IA = 1625.00 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET 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 ILE 63B ALA 66B TRP 67B LEU 69B GLY 70B LYS 71B ILE 72B GLY 73B GLY 74B GLU 75B VAL 77B ARG 78B ALA 79B MET 81B GLU 82B ALA 85B GLY 90B PHE 91B ALA 92B ARG 93B HIS 12A HIS 13A HIS 14A THR 16A ILE 46A GLY 47A ASP 48A GLU 49A ARG 50A GLN 76A ILE 77A GLY 78A ASP 79A GLU 80A ARG 81A GLY 106A GLN 107A ILE 108A GLY 109A ASP 110A GLU 111A ARG 112A PHE 134A GLY 137A GLU 138A ILE 139A GLY 140A ASP 141A GLU 142A GLU 169A ILE 170A IAWLGKIGGEVRAMEAGFARHHHTIGDERQIGDERGQIGDERFGEIGDEEI 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 0 GLY 10 ALA 4 VAL 1 LEU 1 ILE 7 MET 1 PHE 2 TYR 0 TRP 1 HIS 3 CYS 0 SER 0 THR 1 ASN 0 GLN 2 ASP 4 GLU 8 LYS 1 ARG 5 UNK 0 non-polar 27 (52.9%) polar 3 ( 5.9%) charged 21 (41.2%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 26 PREDICTION LIGAND INTERFACE RESIDUES: 20 of which native: 3 and non-native: 17 f(IR)_L = 0.1154 f(OP)_L = 0.8500 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 20 PREDICTION RECEPTOR INTERFACE RESIDUES: 31 of which native: 2 and non-native: 29 f(IR)_R = 0.1000 f(OP)_R = 0.9355 -------------------------------------------------------------------------------- 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: 25 residues out of a possible 73 overlap with TARGET ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A GLY 47A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ALA 166A GLU 169A ALGKIGALGQIAVALGQAFALGEAE -------------------------------------------------------------------------------- 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) = 2.2689 -------------------------------------------------------------------------------- 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) = 0.5380 -------------------------------------------------------------------------------- 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 0.4365 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 33A TYR 34A VAL 35A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A LEU 117A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A GLU 169A YYVRAAAYALGKIDAWVRRAAADALGQIEDGWVRQSAAVALGQLEDWFVRIAAAFALGEDGWVRQSAADAE Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.5380 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 18A GLU 19A LYS 20A VAL 21A GLU 22A MET 23A TYR 24A ILE 25A LYS 26A ASN 27A LEU 28A GLN 29A TYR 33A TYR 34A VAL 35A ARG 36A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A GLU 49A ARG 50A ALA 51A VAL 52A GLU 53A PRO 54A LEU 55A ILE 56A LYS 57A ALA 58A LEU 59A LYS 60A ASP 61A GLU 62A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLY 78A ASP 79A GLU 80A ARG 81A ALA 82A VAL 83A GLU 84A PRO 85A LEU 86A ILE 87A LYS 88A ALA 89A LEU 90A LYS 91A ASP 92A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A ILE 108A GLY 109A ASP 110A GLU 111A ARG 112A ALA 113A VAL 114A GLU 115A PRO 116A LEU 117A ILE 118A LYS 119A ALA 120A LEU 121A LYS 122A ASP 123A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ILE 139A GLY 140A ASP 141A GLU 142A ARG 143A ALA 144A VAL 145A GLU 146A PRO 147A LEU 148A ILE 149A LYS 150A ALA 151A LEU 152A LYS 153A ASP 154A GLU 155A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A LEU 167A GLY 168A GLU 169A ILE 170A GLU 173A ARG 174A VAL 175A ARG 176A ALA 177A ALA 178A MET 179A GLU 180A LYS 181A LEU 182A ALA 183A GLU 184A THR 185A GLY 186A THR 187A GLY 188A PHE 189A ALA 190A ARG 191A LYS 192A VAL 193A ALA 194A VAL 195A ASN 196A TYR 197A LEU 198A GLU 199A THR 200A 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: 1.3313 -23.1059 14.0253 DISTANCE = 43.8459 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: 20 residues out of a possible 39 overlap with TARGET HIS 12A HIS 13A HIS 14A THR 16A ASP 17A GLU 19A LYS 20A GLU 22A TYR 24A ILE 25A ASN 27A LEU 28A ASP 31A SER 32A TYR 33A TYR 34A ARG 36A ARG 37A LYS 45A GLU 49A ARG 50A ALA 51A VAL 52A GLU 53A ILE 56A LYS 57A ALA 58A ASP 61A GLU 62A ALA 64A TRP 65A 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 = 45.2190 -------------------------------------------------------------------------------- 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) = 83.3624 -------------------------------------------------------------------------------- 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: 37 residues out of a possible 110 overlap with TARGET HIS 12A HIS 13A HIS 14A THR 16A ASP 17A GLU 19A LYS 20A GLU 22A TYR 24A ILE 25A ASN 27A LEU 28A ASP 31A SER 32A TYR 33A TYR 34A ARG 36A ARG 37A LYS 45A GLU 49A ARG 50A ALA 51A VAL 52A GLU 53A ILE 56A LYS 57A ALA 58A ASP 61A GLU 62A ALA 64A TRP 65A LEU 105A GLN 107A ILE 108A GLU 111A ARG 112A ALA 113A VAL 114A PRO 116A LEU 117A ILE 118A LYS 119A ALA 135A LEU 136A GLY 137A ILE 139A GLY 140A GLU 142A ARG 143A ALA 144A VAL 145A GLU 146A LEU 148A ILE 149A ASP 165A ALA 166A LEU 167A GLY 168A ILE 170A GLY 171A GLU 173A ARG 174A VAL 175A ARG 176A ALA 177A ALA 178A MET 179A ALA 190A TYR 197A LEU 198A GLU 199A HIS 201A LYS 202A MET 1B ARG 2B GLY 3B SER 4B HIS 5B HIS 6B HIS 7B HIS 8B GLN 24B ASP 25B ASP 26B SER 28B VAL 29B VAL 30B ARG 31B LYS 32B ALA 33B ALA 35B LEU 38B HHHTDEKEYINLDSYYRRKERAVEIKADEAWLQIERAVPLIKALGIGERAVELIDALGIGERVRAAMAYLEHKMRGSHHHHQDDSVVRKAAL -------------------------------------------------------------------------------- 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 37 matching residues out of a possible 110 with RMSD of 14.8345 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 13B GLU 14B LYS 15B VAL 16B MET 18B TYR 19B ILE 20B LYS 21B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B VAL 30B ARG 31B ALA 33B ALA 34B ALA 35B ALA 37B LEU 38B GLY 39B ILE 41B GLY 42B LEU 50B ALA 53B LEU 54B LYS 55B ASP 56B GLU 57B ASP 58B PHE 60B VAL 61B ARG 62B ALA 65B ALA 66B ALA 68B LEU 69B GLY 70B TYR 33A TYR 34A VAL 35A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A LEU 117A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A GLU 169A 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 = 14.8345 -------------------------------------------------------------------------------- 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 16.7189 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 13B GLU 14B LYS 15B VAL 16B MET 18B TYR 19B ILE 20B LYS 21B ASN 22B LEU 23B GLN 24B ASP 25B ASP 26B SER 27B VAL 30B ARG 31B ALA 33B ALA 34B ALA 35B ALA 37B LEU 38B GLY 39B ILE 41B GLY 42B LEU 50B ALA 53B LEU 54B LYS 55B ASP 56B GLU 57B ASP 58B PHE 60B VAL 61B ARG 62B ALA 65B ALA 66B ALA 68B LEU 69B GLY 70B TYR 33A TYR 34A VAL 35A ARG 37A ALA 38A ALA 39A ALA 40A TYR 41A ALA 42A LEU 43A GLY 44A LYS 45A ILE 46A ASP 63A ALA 64A TRP 65A VAL 66A ARG 67A ARG 68A ALA 69A ALA 70A ALA 71A ASP 72A ALA 73A LEU 74A GLY 75A GLN 76A ILE 77A GLU 93A ASP 94A GLY 95A TRP 96A VAL 97A ARG 98A GLN 99A SER 100A ALA 101A ALA 102A VAL 103A ALA 104A LEU 105A GLY 106A GLN 107A LEU 117A GLU 124A ASP 125A TRP 126A PHE 127A VAL 128A ARG 129A ILE 130A ALA 131A ALA 132A ALA 133A PHE 134A ALA 135A LEU 136A GLY 137A GLU 138A ASP 156A GLY 157A TRP 158A VAL 159A ARG 160A GLN 161A SER 162A ALA 163A ALA 164A ASP 165A ALA 166A GLU 169A 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 = 16.7189 -------------------------------------------------------------------------------- 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 = 45.2190 irmsdbb = 14.8345 classification = incorrect