-------------------------------------------------------------------------------- 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 1758 atoms CALPHA contains 208 atoms BACKBONE contains 832 atoms LIGAND contains 879 atoms RECEPTOR contains 879 atoms INTERFACE contains 588 atoms INTERFACE LIGAND contains 294 atoms INTERFACE RECEPTOR contains 294 atoms TARGET INTERFACE RECEPTOR residues are TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B TRP 184B TYR 185B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B TYR 191B TYR 192B LYS 193B GLN 194B GLY 195B ASP 196B TYR 197B ASP 198B GLU 199B ALA 200B ILE 201B GLU 202B TYR 203B TYR 204B GLN 205B LYS 206B ALA 207B LEU 208B GLU 209B LEU 210B TYR 211B PRO 212B YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP TARGET INTERFACE LIGAND residues are TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C TRP 288C TYR 289C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C TYR 295C TYR 296C LYS 297C GLN 298C GLY 299C ASP 300C TYR 301C ASP 302C GLU 303C ALA 304C ILE 305C GLU 306C TYR 307C TYR 308C GLN 309C LYS 310C ALA 311C LEU 312C GLU 313C LEU 314C TYR 315C PRO 316C YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- 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: C Prediction: B RECEPTOR: Target: B Prediction: A Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 T C: PGNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP---------------- P B: -GNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAKQNLGNAKQKQ RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 T B: PGNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP---------------- P A: -GNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAKQNLGNAKQKQ Alternative match returns: "BCBA" -------------------------------------------------------------------------------- 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 C: .................................................Y.....................NAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP T C: PGNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP C C: ----------LGNAYYKQGDYDEAIEYYQKALELyPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELyPNNAEAwyNLGNAyyKQG----------------- S C: ......................................AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALEL.. I B: .................................................Y.....................NAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP T B: PGNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP C B: ----------LGNAYYKQGDYDEAIEYYQKALELyPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELyPNNAEAwyNLGNAyyKQG----------------- S B: ......................................AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALEL.. -------------------------------------------------------------------------------- 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 C: 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 1988 atoms CALPHA contains 238 atoms BACKBONE contains 952 atoms LIGAND contains 994 atoms RECEPTOR contains 994 atoms INTERFACE contains 944 atoms INTERFACE LIGAND contains 464 atoms INTERFACE RECEPTOR contains 480 atoms PREDICTION INTERFACE RECEPTOR residues are GLY 1A ASN 2A SER 3A ALA 4A GLU 5A ALA 6A TRP 7A TYR 8A ASN 9A LEU 10A GLY 11A ASN 12A ALA 13A TYR 14A TYR 15A LYS 16A GLN 17A GLY 18A ASP 19A TYR 20A GLU 22A ALA 23A TYR 26A TYR 27A LYS 29A ALA 30A ASN 36A TYR 42A ASN 46A TYR 49A LYS 50A TYR 61A TYR 68A ASN 70A ASN 71A ALA 72A GLU 73A ALA 74A TYR 76A ASN 77A ASN 80A TYR 95A ALA 98A LEU 99A GLU 100A LEU 101A TYR 102A PRO 103A ASN 104A ASN 105A ALA 106A GLU 107A ALA 108A LYS 109A GLN 110A ASN 111A ASN 114A GNSAEAWYNLGNAYYKQGDYEAYYKANYNYKYYNNAEAYNNYALELYPNNAEAKQNN PREDICTION INTERFACE LIGAND residues are GLY 1B ASN 2B SER 3B ALA 4B GLU 5B ALA 6B TRP 7B TYR 8B ASN 9B LEU 10B GLY 11B ASN 12B ALA 13B TYR 14B TYR 15B LYS 16B GLN 17B GLY 18B ASP 19B TYR 20B GLU 22B ALA 23B TYR 26B TYR 27B LYS 29B ALA 30B ASN 36B GLU 39B TYR 42B ASN 43B ASN 46B TYR 49B LYS 50B TYR 68B ASN 70B ASN 71B ALA 72B GLU 73B ALA 74B TYR 76B ASN 77B ASN 80B ALA 98B LEU 99B LEU 101B TYR 102B PRO 103B ASN 104B ASN 105B ALA 106B GLU 107B ALA 108B LYS 109B GLN 110B ASN 111B ASN 114B GNSAEAWYNLGNAYYKQGDYEAYYKANEYNNYKYNNAEAYNNALLYPNNAEAKQNN -------------------------------------------------------------------------------- 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 TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C TRP 288C TYR 289C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C TYR 295C TYR 296C LYS 297C GLN 298C GLY 299C ASP 300C TYR 301C ASP 302C GLU 303C ALA 304C ILE 305C GLU 306C TYR 307C TYR 308C GLN 309C LYS 310C ALA 311C LEU 312C GLU 313C LEU 314C TYR 315C PRO 316C TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B TRP 184B TYR 185B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B TYR 191B TYR 192B LYS 193B GLN 194B GLY 195B ASP 196B TYR 197B ASP 198B GLU 199B ALA 200B ILE 201B GLU 202B TYR 203B TYR 204B GLN 205B LYS 206B ALA 207B LEU 208B GLU 209B LEU 210B TYR 211B PRO 212B YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPYNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP PROJECTED INTERFACE residues for PREDICTION TYR 49B ASN 71B ALA 72B GLU 73B ALA 74B TRP 75B TYR 76B ASN 77B LEU 78B GLY 79B ASN 80B ALA 81B TYR 82B TYR 83B LYS 84B GLN 85B GLY 86B ASP 87B TYR 88B ASP 89B GLU 90B ALA 91B ILE 92B GLU 93B TYR 94B TYR 95B GLN 96B LYS 97B ALA 98B LEU 99B GLU 100B LEU 101B TYR 102B PRO 103B TYR 49A ASN 71A ALA 72A GLU 73A ALA 74A TRP 75A TYR 76A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A TYR 82A TYR 83A LYS 84A GLN 85A GLY 86A ASP 87A TYR 88A ASP 89A GLU 90A ALA 91A ILE 92A GLU 93A TYR 94A TYR 95A GLN 96A LYS 97A ALA 98A LEU 99A GLU 100A LEU 101A TYR 102A PRO 103A YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPYNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- 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 TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B TRP 184B TYR 185B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B TYR 191B TYR 192B LYS 193B GLN 194B GLY 195B ASP 196B TYR 197B ASP 198B GLU 199B ALA 200B ILE 201B GLU 202B TYR 203B TYR 204B GLN 205B LYS 206B ALA 207B LEU 208B GLU 209B LEU 210B TYR 211B PRO 212B YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP PROJECTED RECEPTOR INTERFACE residues for PREDICTION TYR 49A ASN 71A ALA 72A GLU 73A ALA 74A TRP 75A TYR 76A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A TYR 82A TYR 83A LYS 84A GLN 85A GLY 86A ASP 87A TYR 88A ASP 89A GLU 90A ALA 91A ILE 92A GLU 93A TYR 94A TYR 95A GLN 96A LYS 97A ALA 98A LEU 99A GLU 100A LEU 101A TYR 102A PRO 103A YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET GLY 214C ASN 215C SER 216C ALA 217C GLU 218C ALA 219C TRP 220C TYR 221C ASN 222C LEU 223C GLY 224C ASN 225C ALA 226C TYR 227C TYR 228C LYS 229C GLN 230C GLY 231C ASP 232C TYR 233C ASP 234C GLU 235C ALA 236C ILE 237C GLU 238C TYR 239C TYR 240C GLN 241C LYS 242C ALA 243C LEU 244C GLU 245C LEU 246C TYR 247C PRO 248C ASN 249C ASN 250C ALA 251C GLU 252C ALA 253C TRP 254C TYR 255C ASN 256C LEU 257C GLY 258C ASN 259C ALA 260C TYR 261C TYR 262C LYS 263C GLN 264C GLY 265C ASP 266C TYR 267C ASP 268C GLU 269C ALA 270C ILE 271C GLU 272C TYR 273C TYR 274C GLN 275C LYS 276C ALA 277C LEU 278C GLU 279C LEU 280C TYR 281C PRO 282C ASN 283C ASN 284C ALA 285C GLU 286C ALA 287C TRP 288C TYR 289C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C TYR 295C TYR 296C LYS 297C GLN 298C GLY 299C ASP 300C TYR 301C ASP 302C GLU 303C ALA 304C ILE 305C GLU 306C TYR 307C TYR 308C GLN 309C LYS 310C ALA 311C LEU 312C GLU 313C LEU 314C TYR 315C PRO 316C GNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP PROJECTED LIGAND residues for PREDICTION GLY 1B ASN 2B SER 3B ALA 4B GLU 5B ALA 6B TRP 7B TYR 8B ASN 9B LEU 10B GLY 11B ASN 12B ALA 13B TYR 14B TYR 15B LYS 16B GLN 17B GLY 18B ASP 19B TYR 20B ASP 21B GLU 22B ALA 23B ILE 24B GLU 25B TYR 26B TYR 27B GLN 28B LYS 29B ALA 30B LEU 31B GLU 32B LEU 33B TYR 34B PRO 35B ASN 36B ASN 37B ALA 38B GLU 39B ALA 40B TRP 41B TYR 42B ASN 43B LEU 44B GLY 45B ASN 46B ALA 47B TYR 48B TYR 49B LYS 50B GLN 51B GLY 52B ASP 53B TYR 54B ASP 55B GLU 56B ALA 57B ILE 58B GLU 59B TYR 60B TYR 61B GLN 62B LYS 63B ALA 64B LEU 65B GLU 66B LEU 67B TYR 68B PRO 69B ASN 70B ASN 71B ALA 72B GLU 73B ALA 74B TRP 75B TYR 76B ASN 77B LEU 78B GLY 79B ASN 80B ALA 81B TYR 82B TYR 83B LYS 84B GLN 85B GLY 86B ASP 87B TYR 88B ASP 89B GLU 90B ALA 91B ILE 92B GLU 93B TYR 94B TYR 95B GLN 96B LYS 97B ALA 98B LEU 99B GLU 100B LEU 101B TYR 102B PRO 103B GNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET GLY 110B ASN 111B SER 112B ALA 113B GLU 114B ALA 115B TRP 116B TYR 117B ASN 118B LEU 119B GLY 120B ASN 121B ALA 122B TYR 123B TYR 124B LYS 125B GLN 126B GLY 127B ASP 128B TYR 129B ASP 130B GLU 131B ALA 132B ILE 133B GLU 134B TYR 135B TYR 136B GLN 137B LYS 138B ALA 139B LEU 140B GLU 141B LEU 142B TYR 143B PRO 144B ASN 145B ASN 146B ALA 147B GLU 148B ALA 149B TRP 150B TYR 151B ASN 152B LEU 153B GLY 154B ASN 155B ALA 156B TYR 157B TYR 158B LYS 159B GLN 160B GLY 161B ASP 162B TYR 163B ASP 164B GLU 165B ALA 166B ILE 167B GLU 168B TYR 169B TYR 170B GLN 171B LYS 172B ALA 173B LEU 174B GLU 175B LEU 176B TYR 177B PRO 178B ASN 179B ASN 180B ALA 181B GLU 182B ALA 183B TRP 184B TYR 185B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B TYR 191B TYR 192B LYS 193B GLN 194B GLY 195B ASP 196B TYR 197B ASP 198B GLU 199B ALA 200B ILE 201B GLU 202B TYR 203B TYR 204B GLN 205B LYS 206B ALA 207B LEU 208B GLU 209B LEU 210B TYR 211B PRO 212B GNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP PROJECTED RECEPTOR residues for PREDICTION GLY 1A ASN 2A SER 3A ALA 4A GLU 5A ALA 6A TRP 7A TYR 8A ASN 9A LEU 10A GLY 11A ASN 12A ALA 13A TYR 14A TYR 15A LYS 16A GLN 17A GLY 18A ASP 19A TYR 20A ASP 21A GLU 22A ALA 23A ILE 24A GLU 25A TYR 26A TYR 27A GLN 28A LYS 29A ALA 30A LEU 31A GLU 32A LEU 33A TYR 34A PRO 35A ASN 36A ASN 37A ALA 38A GLU 39A ALA 40A TRP 41A TYR 42A ASN 43A LEU 44A GLY 45A ASN 46A ALA 47A TYR 48A TYR 49A LYS 50A GLN 51A GLY 52A ASP 53A TYR 54A ASP 55A GLU 56A ALA 57A ILE 58A GLU 59A TYR 60A TYR 61A GLN 62A LYS 63A ALA 64A LEU 65A GLU 66A LEU 67A TYR 68A PRO 69A ASN 70A ASN 71A ALA 72A GLU 73A ALA 74A TRP 75A TYR 76A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A TYR 82A TYR 83A LYS 84A GLN 85A GLY 86A ASP 87A TYR 88A ASP 89A GLU 90A ALA 91A ILE 92A GLU 93A TYR 94A TYR 95A GLN 96A LYS 97A ALA 98A LEU 99A GLU 100A LEU 101A TYR 102A PRO 103A GNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- 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: 46 Number of Clashes: 7 TARGET NATIVE CONTACTS: 33 PREDICTION NO CONTACTS: 46 of which native: 0 and non-native: 46 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 34 PREDICTION INTERFACE RESIDUES: 56 of which native: 13 and non-native: 43 p(IR) = 0.3824 p(OP) = 0.7679 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 34 PREDICTION INTERFACE RESIDUES: 57 of which native: 15 and non-native: 42 p(IR) = 0.4412 p(OP) = 0.7368 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 6440.20 RECEPTOR ASA: 6437.90 COMPLEX ASA: 11327.70 IA = 1550.40 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 TYR 289C ASN 293C TYR 296C TYR 301C ASP 302C ALA 304C ILE 305C TYR 308C GLN 309C ALA 311C LEU 312C GLU 313C TYR 315C PRO 316C TYR 185B ASN 189B TYR 192B TYR 197B ASP 198B ALA 200B ILE 201B TYR 204B GLN 205B ALA 207B LEU 208B GLU 209B TYR 211B PRO 212B YNYYDAIYQALEYPYNYYDAIYQALEYP PREDICTION ASN 2B GLU 5B ALA 6B TRP 7B ASN 9B LEU 10B ASN 12B ALA 13B TYR 14B LYS 16B GLN 17B ASP 19B TYR 42B GLU 73B TYR 76B ASN 77B TYR 102B ASN 104B ASN 105B ALA 106B GLU 107B GLN 110B GLU 5A ALA 6A TRP 7A ASN 9A LEU 10A ASN 12A ALA 13A TYR 14A LYS 16A GLN 17A ASP 19A TYR 42A GLU 73A TYR 76A ASN 77A TYR 102A PRO 103A ASN 104A ASN 105A ALA 106A GLU 107A GLN 110A NEAWNLNAYKQDYEYNYNNAEQEAWNLNAYKQDYEYNYPNNAEQ TARGET residue composition PRO 2 GLY 0 ALA 4 VAL 0 LEU 2 ILE 2 MET 0 PHE 0 TYR 10 TRP 0 HIS 0 CYS 0 SER 0 THR 0 ASN 2 GLN 2 ASP 2 GLU 2 LYS 0 ARG 0 UNK 0 non-polar 10 (35.7%) polar 14 (50.0%) charged 4 (14.3%) unknown 0 ( 0.0%) PREDICTION residue composition PRO 1 GLY 0 ALA 6 VAL 0 LEU 2 ILE 0 MET 0 PHE 0 TYR 8 TRP 2 HIS 0 CYS 0 SER 0 THR 0 ASN 11 GLN 4 ASP 2 GLU 6 LYS 2 ARG 0 UNK 0 non-polar 11 (25.0%) polar 23 (52.3%) charged 10 (22.7%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 14 PREDICTION LIGAND INTERFACE RESIDUES: 22 of which native: 2 and non-native: 20 f(IR)_L = 0.1429 f(OP)_L = 0.9091 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 14 PREDICTION RECEPTOR INTERFACE RESIDUES: 22 of which native: 3 and non-native: 19 f(IR)_R = 0.2143 f(OP)_R = 0.8636 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION throughout PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1758 atoms CALPHA contains 208 atoms BACKBONE contains 832 atoms LIGAND contains 577 atoms RECEPTOR contains 577 atoms INTERFACE contains 188 atoms INTERFACE LIGAND contains 94 atoms INTERFACE RECEPTOR contains 94 atoms TARGET INTERFACE RECEPTOR residues are TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B YNAEANLGNAKQG TARGET INTERFACE LIGAND residues are TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C LYS 297C GLN 298C GLY 299C YNAEANLGNAKQG -------------------------------------------------------------------------------- FILTERING NON-INTERFACE GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 188 atoms in TARGET INTERFACE 188 atoms in PREDICTION INTERFACE (projected) 94 atoms in TARGET INTERFACE RECEPTOR 94 atoms in PREDICTION INTERFACE RECEPTOR (projected) 352 atoms in TARGET LIGAND 352 atoms in PREDICTION LIGAND (projected) 352 atoms in TARGET RECEPTOR 352 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: 7 residues out of a possible 13 overlap with TARGET TYR 49A ASN 71A ALA 72A GLU 73A ALA 74A ASN 77A ASN 80A YNAEANN -------------------------------------------------------------------------------- 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 44 common out of 104 LIGAND residues M_RMSD(L) = 0.3314 -------------------------------------------------------------------------------- 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 44 common out of 104 RECEPTOR residues M_RMSD(R) = 0.3284 -------------------------------------------------------------------------------- FILTERING GROUPS for CONFORMATIONAL CHANGE INVARIANT residues -------------------------------------------------------------------------------- After filtering for conformational change invariant residues Groups summary for TARGET: MODEL contains 1758 atoms CALPHA contains 208 atoms BACKBONE contains 832 atoms LIGAND contains 352 atoms RECEPTOR contains 352 atoms INTERFACE contains 188 atoms INTERFACE LIGAND contains 94 atoms INTERFACE RECEPTOR contains 94 atoms TARGET INTERFACE LIGAND residues are TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C LYS 297C GLN 298C GLY 299C YNAEANLGNAKQG TARGET INTERFACE RECEPTOR residues are TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B YNAEANLGNAKQG -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 188 atoms in TARGET INTERFACE 188 atoms in PREDICTION INTERFACE (projected) 94 atoms in TARGET INTERFACE RECEPTOR 94 atoms in PREDICTION INTERFACE RECEPTOR (projected) 352 atoms in TARGET LIGAND 352 atoms in PREDICTION LIGAND (projected) 352 atoms in TARGET RECEPTOR 352 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 13 matching residues out of a possible 34 with RMSD of 0.2752 The matching residues are: TARGET TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B YNAEANLGNAKQG PREDICTION TYR 49A ASN 71A ALA 72A GLU 73A ALA 74A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A LYS 84A GLN 85A GLY 86A YNAEANLGNAKQG Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.3284 The matching residues are: TARGET ALA 147B GLU 148B ALA 149B TRP 150B TYR 151B ASN 152B LEU 153B GLY 154B ASN 155B ALA 156B TYR 157B TYR 158B LYS 159B GLN 160B GLY 161B ASP 162B TYR 163B ASP 164B GLU 165B ALA 166B ILE 167B GLU 168B TYR 169B TYR 170B GLN 171B LYS 172B ALA 173B LEU 174B GLU 175B LEU 176B PRO 178B ASN 179B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B AEAWYNLGNAYYKQGDYDEAIEYYQKALELPNNAEANLGNAKQG PREDICTION ALA 38A GLU 39A ALA 40A TRP 41A TYR 42A ASN 43A LEU 44A GLY 45A ASN 46A ALA 47A TYR 48A TYR 49A LYS 50A GLN 51A GLY 52A ASP 53A TYR 54A ASP 55A GLU 56A ALA 57A ILE 58A GLU 59A TYR 60A TYR 61A GLN 62A LYS 63A ALA 64A LEU 65A GLU 66A LEU 67A PRO 69A ASN 70A ASN 71A ALA 72A GLU 73A ALA 74A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A LYS 84A GLN 85A GLY 86A AEAWYNLGNAYYKQGDYDEAIEYYQKALELPNNAEANLGNAKQG -------------------------------------------------------------------------------- CALCULATION of LIGAND CENTER-OF-MASS DISTANCE -------------------------------------------------------------------------------- DISTANCE calculated over 44 target and 44 prediction residues TARGET LIGAND AVG COORDINATES: 2.2871 0.0083 30.2346 PREDICTION LIGAND AVG COORDINATES: 17.9075 -21.0888 5.0341 DISTANCE = 36.3889 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: 13 residues out of a possible 13 overlap with TARGET TYR 8B TYR 27B LEU 31B GLU 32B LEU 33B TYR 34B ASN 37B ALA 38B GLU 39B YYLELYNAE -------------------------------------------------------------------------------- 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 44 common out of 104 LIGAND residues L_RMSD = 38.4358 -------------------------------------------------------------------------------- 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) = 101.9274 -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 188 atoms in TARGET INTERFACE 188 atoms in PREDICTION INTERFACE (projected) 94 atoms in TARGET INTERFACE RECEPTOR 94 atoms in PREDICTION INTERFACE RECEPTOR (projected) 352 atoms in TARGET LIGAND 352 atoms in PREDICTION LIGAND (projected) 352 atoms in TARGET RECEPTOR 352 atoms in PREDICTION RECEPTOR (projected) -------------------------------------------------------------------------------- I N T E R F A C E O V E R L A P -------------------------------------------------------------------------------- PREDICTION INTERFACE: 14 residues out of a possible 26 overlap with TARGET TYR 8B TYR 27B LEU 31B GLU 32B LEU 33B TYR 34B ASN 37B ALA 38B GLU 39B TRP 41A TYR 60A TYR 61A ALA 64A LEU 65A GLU 66A LEU 67A ASN 70A ASN 71A ALA 72A YYLELYNAEWYYALELNNA -------------------------------------------------------------------------------- R M S F I T o f I N T E R F A C E B A C K B O N E -------------------------------------------------------------------------------- Fitting PREDICTION INTERFACE onto TARGET through 14 matching residues out of a possible 26 with RMSD of 7.8586 The matching residues are: TARGET TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C LYS 297C GLN 298C GLY 299C TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B YNAEANLGNAKQGYNAEANLGNAKQG PREDICTION TYR 49B ASN 71B ALA 72B GLU 73B ALA 74B ASN 77B LEU 78B GLY 79B ASN 80B ALA 81B LYS 84B GLN 85B GLY 86B TYR 49A ASN 71A ALA 72A GLU 73A ALA 74A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A LYS 84A GLN 85A GLY 86A YNAEANLGNAKQGYNAEANLGNAKQG -------------------------------------------------------------------------------- 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 26 common out of 68 INTERFACE residues I_RMSD = 7.8586 -------------------------------------------------------------------------------- FILTERING GROUPS for CONSERVATION THROUGHOUT PREDICTIONS -------------------------------------------------------------------------------- After filtering for conservation among predictions Groups summary for TARGET: MODEL contains 1758 atoms CALPHA contains 208 atoms BACKBONE contains 832 atoms LIGAND contains 352 atoms RECEPTOR contains 352 atoms INTERFACE contains 188 atoms INTERFACE LIGAND contains 94 atoms INTERFACE RECEPTOR contains 94 atoms TARGET INTERFACE RECEPTOR residues are TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B YNAEANLGNAKQG TARGET INTERFACE LIGAND residues are TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C LYS 297C GLN 298C GLY 299C YNAEANLGNAKQG -------------------------------------------------------------------------------- P R O J E C T I O N S -------------------------------------------------------------------------------- 188 atoms in TARGET INTERFACE 188 atoms in PREDICTION INTERFACE (projected) 94 atoms in TARGET INTERFACE RECEPTOR 94 atoms in PREDICTION INTERFACE RECEPTOR (projected) 352 atoms in TARGET LIGAND 352 atoms in PREDICTION LIGAND (projected) 352 atoms in TARGET RECEPTOR 352 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 26 matching residues out of a possible 26 with RMSD of 7.3281 The matching residues are: TARGET TYR 262C ASN 284C ALA 285C GLU 286C ALA 287C ASN 290C LEU 291C GLY 292C ASN 293C ALA 294C LYS 297C GLN 298C GLY 299C TYR 158B ASN 180B ALA 181B GLU 182B ALA 183B ASN 186B LEU 187B GLY 188B ASN 189B ALA 190B LYS 193B GLN 194B GLY 195B YNAEANLGNAKQGYNAEANLGNAKQG PREDICTION TYR 49B ASN 71B ALA 72B GLU 73B ALA 74B ASN 77B LEU 78B GLY 79B ASN 80B ALA 81B LYS 84B GLN 85B GLY 86B TYR 49A ASN 71A ALA 72A GLU 73A ALA 74A ASN 77A LEU 78A GLY 79A ASN 80A ALA 81A LYS 84A GLN 85A GLY 86A YNAEANLGNAKQGYNAEANLGNAKQG -------------------------------------------------------------------------------- CALCULATION of INTERFACE SIDE-CHAIN RMSD -------------------------------------------------------------------------------- TARGET and PREDICTION do show a PERFECT FIT SIDE-CHAIN RMSD calculated over 26 common out of 68 SIDE-CHAIN residues S_RMSD = 7.3281 -------------------------------------------------------------------------------- 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 = 38.4358 irmsdbb = 7.8586 classification = incorrect