-------------------------------------------------------------------------------- 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: Y Y Renamed to : Y Z Matching the following chains: LIGAND: Target: C Prediction: Z RECEPTOR: Target: B Prediction: Y Through alignments: LIGAND: 0 10 20 30 40 50 60 70 80 90 100 T C: PGNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP-- P Z: ----AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNN RECEPTOR: 0 10 20 30 40 50 60 70 80 90 100 T B: PGNSAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP-- P Y: ----AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNN Alternative match returns: "BCYZ" -------------------------------------------------------------------------------- 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 Z with TARGET CHAIN C: 100.00 % RECEPTOR PREDICTION CHAIN Y 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 1740 atoms CALPHA contains 204 atoms BACKBONE contains 816 atoms LIGAND contains 870 atoms RECEPTOR contains 870 atoms INTERFACE contains 1092 atoms INTERFACE LIGAND contains 546 atoms INTERFACE RECEPTOR contains 546 atoms PREDICTION INTERFACE RECEPTOR residues are ALA 1Y GLU 2Y ALA 3Y TRP 4Y TYR 5Y ASN 6Y LEU 7Y GLY 8Y ASN 9Y ALA 10Y TYR 11Y TYR 12Y LYS 13Y GLN 14Y GLY 15Y ASP 16Y TYR 17Y ALA 20Y TYR 23Y TYR 24Y TYR 31Y ASN 34Y ALA 35Y GLU 36Y ALA 37Y TRP 38Y TYR 39Y ASN 40Y LEU 41Y GLY 42Y ASN 43Y ALA 44Y TYR 45Y TYR 46Y LYS 47Y GLN 48Y GLY 49Y ASP 50Y TYR 51Y TYR 58Y TYR 65Y ASN 67Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y TYR 73Y ASN 74Y GLY 76Y ASN 77Y ALA 78Y TYR 79Y TYR 80Y LYS 81Y GLN 82Y GLY 83Y TYR 85Y TYR 92Y LEU 96Y TYR 99Y PRO 100Y ASN 101Y ASN 102Y AEAWYNLGNAYYKQGDYAYYYNAEAWYNLGNAYYKQGDYYYNNAEAYNGNAYYKQGYYLYPNN PREDICTION INTERFACE LIGAND residues are ALA 1Z GLU 2Z ALA 3Z TRP 4Z TYR 5Z ASN 6Z LEU 7Z GLY 8Z ASN 9Z ALA 10Z TYR 11Z TYR 12Z LYS 13Z GLN 14Z GLY 15Z ASP 16Z TYR 17Z ALA 20Z TYR 23Z TYR 24Z TYR 31Z ASN 34Z ALA 35Z GLU 36Z ALA 37Z TRP 38Z TYR 39Z ASN 40Z LEU 41Z GLY 42Z ASN 43Z ALA 44Z TYR 45Z TYR 46Z LYS 47Z GLN 48Z GLY 49Z ASP 50Z TYR 51Z TYR 58Z TYR 65Z ASN 67Z ASN 68Z ALA 69Z GLU 70Z ALA 71Z TYR 73Z ASN 74Z GLY 76Z ASN 77Z ALA 78Z TYR 79Z TYR 80Z LYS 81Z GLN 82Z GLY 83Z TYR 85Z TYR 92Z LEU 96Z TYR 99Z PRO 100Z ASN 101Z ASN 102Z AEAWYNLGNAYYKQGDYAYYYNAEAWYNLGNAYYKQGDYYYNNAEAYNGNAYYKQGYYLYPNN -------------------------------------------------------------------------------- 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 46Z ASN 68Z ALA 69Z GLU 70Z ALA 71Z TRP 72Z TYR 73Z ASN 74Z LEU 75Z GLY 76Z ASN 77Z ALA 78Z TYR 79Z TYR 80Z LYS 81Z GLN 82Z GLY 83Z ASP 84Z TYR 85Z ASP 86Z GLU 87Z ALA 88Z ILE 89Z GLU 90Z TYR 91Z TYR 92Z GLN 93Z LYS 94Z ALA 95Z LEU 96Z GLU 97Z LEU 98Z TYR 99Z PRO 100Z TYR 46Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y TRP 72Y TYR 73Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y TYR 79Y TYR 80Y LYS 81Y GLN 82Y GLY 83Y ASP 84Y TYR 85Y ASP 86Y GLU 87Y ALA 88Y ILE 89Y GLU 90Y TYR 91Y TYR 92Y GLN 93Y LYS 94Y ALA 95Y LEU 96Y GLU 97Y LEU 98Y TYR 99Y PRO 100Y 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 46Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y TRP 72Y TYR 73Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y TYR 79Y TYR 80Y LYS 81Y GLN 82Y GLY 83Y ASP 84Y TYR 85Y ASP 86Y GLU 87Y ALA 88Y ILE 89Y GLU 90Y TYR 91Y TYR 92Y GLN 93Y LYS 94Y ALA 95Y LEU 96Y GLU 97Y LEU 98Y TYR 99Y PRO 100Y YNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- P R O J E C T I O N o f L I G A N D -------------------------------------------------------------------------------- LIGAND residues for TARGET 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 AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP PROJECTED LIGAND residues for PREDICTION ALA 1Z GLU 2Z ALA 3Z TRP 4Z TYR 5Z ASN 6Z LEU 7Z GLY 8Z ASN 9Z ALA 10Z TYR 11Z TYR 12Z LYS 13Z GLN 14Z GLY 15Z ASP 16Z TYR 17Z ASP 18Z GLU 19Z ALA 20Z ILE 21Z GLU 22Z TYR 23Z TYR 24Z GLN 25Z LYS 26Z ALA 27Z LEU 28Z GLU 29Z LEU 30Z TYR 31Z PRO 32Z ASN 33Z ASN 34Z ALA 35Z GLU 36Z ALA 37Z TRP 38Z TYR 39Z ASN 40Z LEU 41Z GLY 42Z ASN 43Z ALA 44Z TYR 45Z TYR 46Z LYS 47Z GLN 48Z GLY 49Z ASP 50Z TYR 51Z ASP 52Z GLU 53Z ALA 54Z ILE 55Z GLU 56Z TYR 57Z TYR 58Z GLN 59Z LYS 60Z ALA 61Z LEU 62Z GLU 63Z LEU 64Z TYR 65Z PRO 66Z ASN 67Z ASN 68Z ALA 69Z GLU 70Z ALA 71Z TRP 72Z TYR 73Z ASN 74Z LEU 75Z GLY 76Z ASN 77Z ALA 78Z TYR 79Z TYR 80Z LYS 81Z GLN 82Z GLY 83Z ASP 84Z TYR 85Z ASP 86Z GLU 87Z ALA 88Z ILE 89Z GLU 90Z TYR 91Z TYR 92Z GLN 93Z LYS 94Z ALA 95Z LEU 96Z GLU 97Z LEU 98Z TYR 99Z PRO 100Z AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- P R O J E C T I O N o f R E C E P T O R -------------------------------------------------------------------------------- RECEPTOR residues for TARGET 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 AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP PROJECTED RECEPTOR residues for PREDICTION ALA 1Y GLU 2Y ALA 3Y TRP 4Y TYR 5Y ASN 6Y LEU 7Y GLY 8Y ASN 9Y ALA 10Y TYR 11Y TYR 12Y LYS 13Y GLN 14Y GLY 15Y ASP 16Y TYR 17Y ASP 18Y GLU 19Y ALA 20Y ILE 21Y GLU 22Y TYR 23Y TYR 24Y GLN 25Y LYS 26Y ALA 27Y LEU 28Y GLU 29Y LEU 30Y TYR 31Y PRO 32Y ASN 33Y ASN 34Y ALA 35Y GLU 36Y ALA 37Y TRP 38Y TYR 39Y ASN 40Y LEU 41Y GLY 42Y ASN 43Y ALA 44Y TYR 45Y TYR 46Y LYS 47Y GLN 48Y GLY 49Y ASP 50Y TYR 51Y ASP 52Y GLU 53Y ALA 54Y ILE 55Y GLU 56Y TYR 57Y TYR 58Y GLN 59Y LYS 60Y ALA 61Y LEU 62Y GLU 63Y LEU 64Y TYR 65Y PRO 66Y ASN 67Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y TRP 72Y TYR 73Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y TYR 79Y TYR 80Y LYS 81Y GLN 82Y GLY 83Y ASP 84Y TYR 85Y ASP 86Y GLU 87Y ALA 88Y ILE 89Y GLU 90Y TYR 91Y TYR 92Y GLN 93Y LYS 94Y ALA 95Y LEU 96Y GLU 97Y LEU 98Y TYR 99Y PRO 100Y AEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYPNNAEAWYNLGNAYYKQGDYDEAIEYYQKALELYP -------------------------------------------------------------------------------- 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: 34 Number of Clashes: 6 TARGET NATIVE CONTACTS: 33 PREDICTION NO CONTACTS: 34 of which native: 0 and non-native: 34 f(nat) = 0.0000 f(nonnat) = 1.0000 -------------------------------------------------------------------------------- CALCULATION of NATIVE INTERFACE RESIDUES -------------------------------------------------------------------------------- LIGAND TARGET NATIVE INTERFACE RESIDUES: 34 PREDICTION INTERFACE RESIDUES: 63 of which native: 20 and non-native: 43 p(IR) = 0.5882 p(OP) = 0.6825 RECEPTOR TARGET NATIVE INTERFACE RESIDUES: 34 PREDICTION INTERFACE RESIDUES: 63 of which native: 20 and non-native: 43 p(IR) = 0.5882 p(OP) = 0.6825 -------------------------------------------------------------------------------- CALCULATION of INTERFACE SOLVENT ACCESSIBLE SURFACE AREA -------------------------------------------------------------------------------- LIGAND ASA: 6078.10 RECEPTOR ASA: 6085.60 COMPLEX ASA: 10945.00 IA = 1218.70 A2 -------------------------------------------------------------------------------- A S A - B A S E D I N T E R F A C E R E S I D U E S -------------------------------------------------------------------------------- TARGET 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 GLU 2Z TYR 5Z ASN 6Z LEU 7Z ASN 9Z ALA 10Z TYR 12Z LYS 13Z GLN 14Z TYR 17Z TYR 24Z GLU 36Z TYR 39Z ASN 40Z ASN 43Z LYS 47Z TYR 51Z GLU 70Z TYR 73Z TYR 80Z LYS 81Z TYR 99Z ASN 101Z ASN 102Z GLU 2Y TYR 5Y ASN 6Y LEU 7Y ASN 9Y ALA 10Y TYR 12Y LYS 13Y GLN 14Y TYR 17Y TYR 24Y GLU 36Y TYR 39Y ASN 40Y ASN 43Y LYS 47Y TYR 51Y GLU 70Y TYR 73Y TYR 80Y LYS 81Y TYR 99Y ASN 101Y ASN 102Y EYNLNAYKQYYEYNNKYEYYKYNNEYNLNAYKQYYEYNNKYEYYKYNN 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 0 GLY 0 ALA 2 VAL 0 LEU 2 ILE 0 MET 0 PHE 0 TYR 18 TRP 0 HIS 0 CYS 0 SER 0 THR 0 ASN 12 GLN 2 ASP 0 GLU 6 LYS 6 ARG 0 UNK 0 non-polar 4 ( 8.3%) polar 32 (66.7%) charged 12 (25.0%) unknown 0 ( 0.0%) TARGET LIGAND NATIVE INTERFACE RESIDUES: 14 PREDICTION LIGAND INTERFACE RESIDUES: 24 of which native: 3 and non-native: 21 f(IR)_L = 0.2143 f(OP)_L = 0.8750 TARGET RECEPTOR NATIVE INTERFACE RESIDUES: 14 PREDICTION RECEPTOR INTERFACE RESIDUES: 24 of which native: 3 and non-native: 21 f(IR)_R = 0.2143 f(OP)_R = 0.8750 -------------------------------------------------------------------------------- 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: 12 residues out of a possible 13 overlap with TARGET TYR 46Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y ASN 74Y GLY 76Y ASN 77Y ALA 78Y LYS 81Y GLN 82Y GLY 83Y YNAEANGNAKQG -------------------------------------------------------------------------------- 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) = 0.4918 -------------------------------------------------------------------------------- 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) = 0.4918 -------------------------------------------------------------------------------- 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 0.3477 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 46Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y LYS 81Y GLN 82Y GLY 83Y YNAEANLGNAKQG Fitting PREDICTION INVARIANT RECEPTOR onto TARGET with RMSD of 0.4918 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 35Y GLU 36Y ALA 37Y TRP 38Y TYR 39Y ASN 40Y LEU 41Y GLY 42Y ASN 43Y ALA 44Y TYR 45Y TYR 46Y LYS 47Y GLN 48Y GLY 49Y ASP 50Y TYR 51Y ASP 52Y GLU 53Y ALA 54Y ILE 55Y GLU 56Y TYR 57Y TYR 58Y GLN 59Y LYS 60Y ALA 61Y LEU 62Y GLU 63Y LEU 64Y PRO 66Y ASN 67Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y LYS 81Y GLN 82Y GLY 83Y 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: 16.9905 -12.1326 8.3187 DISTANCE = 29.0499 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: 30 residues out of a possible 13 overlap with TARGET TYR 24Z ASN 43Z TYR 45Z LYS 47Z GLN 48Z GLY 49Z ASP 50Z GLU 53Z ILE 55Z GLU 56Z YNYKQGDEIE -------------------------------------------------------------------------------- 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 = 31.4984 -------------------------------------------------------------------------------- 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) = 111.0206 -------------------------------------------------------------------------------- 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: 24 residues out of a possible 26 overlap with TARGET TYR 24Z ASN 43Z TYR 45Z LYS 47Z GLN 48Z GLY 49Z ASP 50Z GLU 53Z ILE 55Z GLU 56Z ASN 40Y GLN 59Y LYS 60Y LEU 64Y TYR 65Y PRO 66Y ASN 67Y GLU 70Y ALA 71Y TRP 72Y YNYKQGDEIENQKLYPNEAW -------------------------------------------------------------------------------- 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 24 matching residues out of a possible 26 with RMSD of 6.1147 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 46Z ASN 68Z ALA 69Z GLU 70Z ALA 71Z ASN 74Z LEU 75Z GLY 76Z ASN 77Z ALA 78Z LYS 81Z GLN 82Z GLY 83Z TYR 46Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y LYS 81Y GLN 82Y GLY 83Y 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 = 6.1147 -------------------------------------------------------------------------------- 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 7.6864 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 46Z ASN 68Z ALA 69Z GLU 70Z ALA 71Z ASN 74Z LEU 75Z GLY 76Z ASN 77Z ALA 78Z LYS 81Z GLN 82Z GLY 83Z TYR 46Y ASN 68Y ALA 69Y GLU 70Y ALA 71Y ASN 74Y LEU 75Y GLY 76Y ASN 77Y ALA 78Y LYS 81Y GLN 82Y GLY 83Y 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 = 7.6864 -------------------------------------------------------------------------------- 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 = 31.4984 irmsdbb = 6.1147 classification = incorrect