Aggrescan3D: c3-tetra

Project name: c3-tetra

Status: done

Started: 2026-03-03 10:48:41

Settings

Chain sequence(s)	A: GPQQQQMLALIDDELDAMDEDELQQLSRLIEKKKRARLQRGAASSGTSPSSTSPVYDLQRYTAESLRLAPYPADLKVPTAFPQDHQPRGRILLSHDELMHTDYLLHIRQQFDWLEEPLLRKLVVEKIFAVYNAPNLHTLLAIIDETLSYMKYHHLHGLPVNPHDPYLETVGGMRQLLFNKLNNLDLGCILDHQDGWGDHCSTLKRLVKKPGQMSAWLRDDVCDLQKRPPETFSQPMHRAMAYVCSFSRVAVSLRRRALQVTGTPQFFDQFDTNNAMGTYRCGAVSDLILGALQCHECQNEMCELRIQRALAPYRFMIAYCPFDEQSLLDLTVFAGTTTTTA C: GPQQQQMLALIDDELDAMDEDELQQLSRLIEKKKRARLQRGAASSGTSPSSTSPVYDLQRYTAESLRLAPYPADLKVPTAFPQDHQPRGRILLSHDELMHTDYLLHIRQQFDWLEEPLLRKLVVEKIFAVYNAPNLHTLLAIIDETLSYMKYHHLHGLPVNPHDPYLETVGGMRQLLFNKLNNLDLGCILDHQDGWGDHCSTLKRLVKKPGQMSAWLRDDVCDLQKRPPETFSQPMHRAMAYVCSFSRVAVSLRRRALQVTGTPQFFDQFDTNNAMGTYRCGAVSDLILGALQCHECQNEMCELRIQRALAPYRFMIAYCPFDEQSLLDLTVFAGTTTTTA B: GPQQQQMLALIDDELDAMDEDELQQLSRLIEKKKRARLQRGAASSGTSPSSTSPVYDLQRYTAESLRLAPYPADLKVPTAFPQDHQPRGRILLSHDELMHTDYLLHIRQQFDWLEEPLLRKLVVEKIFAVYNAPNLHTLLAIIDETLSYMKYHHLHGLPVNPHDPYLETVGGMRQLLFNKLNNLDLGCILDHQDGWGDHCSTLKRLVKKPGQMSAWLRDDVCDLQKRPPETFSQPMHRAMAYVCSFSRVAVSLRRRALQVTGTPQFFDQFDTNNAMGTYRCGAVSDLILGALQCHECQNEMCELRIQRALAPYRFMIAYCPFDEQSLLDLTVFAGTTTTTA D: GPQQQQMLALIDDELDAMDEDELQQLSRLIEKKKRARLQRGAASSGTSPSSTSPVYDLQRYTAESLRLAPYPADLKVPTAFPQDHQPRGRILLSHDELMHTDYLLHIRQQFDWLEEPLLRKLVVEKIFAVYNAPNLHTLLAIIDETLSYMKYHHLHGLPVNPHDPYLETVGGMRQLLFNKLNNLDLGCILDHQDGWGDHCSTLKRLVKKPGQMSAWLRDDVCDLQKRPPETFSQPMHRAMAYVCSFSRVAVSLRRRALQVTGTPQFFDQFDTNNAMGTYRCGAVSDLILGALQCHECQNEMCELRIQRALAPYRFMIAYCPFDEQSLLDLTVFAGTTTTTA input PDB
Selected Chain(s)	A,B,C,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	Yes
Downloads	Download all the data

Simulation log

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[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:24:06)
[INFO]       Auto_mut: Residue number 276 from chain A and a score of 0.589 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 354 from chain A and a score of 0.574 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 330 from chain A and a score of 0.561 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 354 from chain D and a score of 0.546 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 330 from chain B and a score of 0.533 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 330 from chain C and a score of 0.531 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 330 from chain D and a score of 0.530 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 276 from chain D and a score of 0.505 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 276 from chain B and a score of 0.500 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 276 from chain C and a score of 0.485 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 354 from chain B and a score of 0.452 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 254 from chain B and a score of 0.436 (valine) selected for  
                       automated muatation                                                         (00:24:26)
[INFO]       Auto_mut: Residue number 280 from chain B and a score of 0.436 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 254 from chain A and a score of 0.430 (valine) selected for  
                       automated muatation                                                         (00:24:26)
[INFO]       Auto_mut: Residue number 354 from chain C and a score of 0.414 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 254 from chain D and a score of 0.365 (valine) selected for  
                       automated muatation                                                         (00:24:26)
[INFO]       Auto_mut: Residue number 280 from chain A and a score of 0.329 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 254 from chain C and a score of 0.327 (valine) selected for  
                       automated muatation                                                         (00:24:26)
[INFO]       Auto_mut: Residue number 415 from chain A and a score of 0.290 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 209 from chain B and a score of 0.260 (leucine) selected for 
                       automated muatation                                                         (00:24:26)
[INFO]       Auto_mut: Residue number 280 from chain D and a score of 0.259 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 326 from chain A and a score of 0.256 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 415 from chain D and a score of 0.252 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 326 from chain B and a score of 0.248 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 463 from chain B and a score of 0.228 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 415 from chain B and a score of 0.224 omitted from automated 
                       muatation (excluded by the user).                                           (00:24:26)
[INFO]       Auto_mut: Residue number 209 from chain A and a score of 0.223 (leucine) selected for 
                       automated muatation                                                         (00:24:26)
[INFO]       Auto_mut: Mutating residue number 254 from chain B (valine) into glutamic acid        (00:24:26)
[INFO]       Auto_mut: Mutating residue number 254 from chain B (valine) into aspartic acid        (00:24:26)
[INFO]       Auto_mut: Mutating residue number 254 from chain A (valine) into glutamic acid        (00:24:26)
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Auto_mut: Mutating residue number 254 from chain B (valine) into arginine             (00:35:22)
[INFO]       Auto_mut: Mutating residue number 254 from chain A (valine) into lysine               (00:35:24)
[INFO]       Auto_mut: Mutating residue number 254 from chain B (valine) into lysine               (00:35:30)
[INFO]       Auto_mut: Mutating residue number 254 from chain A (valine) into aspartic acid        (00:45:22)
[INFO]       Auto_mut: Mutating residue number 254 from chain D (valine) into glutamic acid        (00:45:47)
[INFO]       Auto_mut: Mutating residue number 254 from chain D (valine) into aspartic acid        (00:45:57)
[INFO]       Auto_mut: Mutating residue number 254 from chain A (valine) into arginine             (00:55:10)
[INFO]       Auto_mut: Mutating residue number 254 from chain D (valine) into lysine               (00:55:52)
[INFO]       Auto_mut: Mutating residue number 254 from chain D (valine) into arginine             (00:56:01)
[INFO]       Auto_mut: Mutating residue number 254 from chain C (valine) into glutamic acid        (01:04:48)
[INFO]       Auto_mut: Mutating residue number 254 from chain C (valine) into aspartic acid        (01:05:55)
[INFO]       Auto_mut: Mutating residue number 209 from chain B (leucine) into glutamic acid       (01:06:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:40:26)
[INFO]       Auto_mut: Residue number 276 from chain A and a score of 0.589 (valine) selected for  
                       automated muatation                                                         (00:41:01)
[INFO]       Auto_mut: Residue number 354 from chain A and a score of 0.574 (leucine) selected for 
                       automated muatation                                                         (00:41:01)
[INFO]       Auto_mut: Residue number 330 from chain A and a score of 0.561 (tyrosine) selected    
                       for automated muatation                                                     (00:41:01)
[INFO]       Auto_mut: Residue number 354 from chain D and a score of 0.546 (leucine) selected for 
                       automated muatation                                                         (00:41:01)
[INFO]       Auto_mut: Residue number 330 from chain B and a score of 0.533 (tyrosine) selected    
                       for automated muatation                                                     (00:41:01)
[INFO]       Auto_mut: Residue number 330 from chain C and a score of 0.531 (tyrosine) selected    
                       for automated muatation                                                     (00:41:01)
[INFO]       Auto_mut: Mutating residue number 276 from chain A (valine) into glutamic acid        (00:41:01)
[INFO]       Auto_mut: Mutating residue number 276 from chain A (valine) into aspartic acid        (00:41:01)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (leucine) into glutamic acid       (00:41:01)
[INFO]       Auto_mut: Mutating residue number 254 from chain C (valine) into lysine               (01:14:28)
[INFO]       Auto_mut: Mutating residue number 254 from chain C (valine) into arginine             (01:15:37)
[INFO]       Auto_mut: Mutating residue number 209 from chain B (leucine) into lysine              (01:15:57)
[INFO]       Auto_mut: Mutating residue number 209 from chain B (leucine) into aspartic acid       (01:24:26)
[INFO]       Auto_mut: Mutating residue number 209 from chain A (leucine) into glutamic acid       (01:25:35)
[INFO]       Auto_mut: Mutating residue number 209 from chain A (leucine) into aspartic acid       (01:26:14)
[INFO]       Auto_mut: Mutating residue number 276 from chain A (valine) into lysine               (00:58:51)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (leucine) into lysine              (00:59:16)
[INFO]       Auto_mut: Mutating residue number 276 from chain A (valine) into arginine             (00:59:52)
[INFO]       Auto_mut: Mutating residue number 209 from chain B (leucine) into arginine            (01:33:36)
[INFO]       Auto_mut: Mutating residue number 209 from chain A (leucine) into lysine              (01:34:58)
[INFO]       Auto_mut: Mutating residue number 209 from chain A (leucine) into arginine            (01:35:53)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain B (valine) into glutamic   
                       acid: Energy difference: -0.9405 kcal/mol, Difference in average score from 
                       the base case: -0.0038                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain B (valine) into lysine:    
                       Energy difference: -0.2063 kcal/mol, Difference in average score from the   
                       base case: -0.0046                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain B (valine) into aspartic   
                       acid: Energy difference: -0.1832 kcal/mol, Difference in average score from 
                       the base case: -0.0036                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain B (valine) into arginine:  
                       Energy difference: -0.2334 kcal/mol, Difference in average score from the   
                       base case: -0.0035                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.9127 kcal/mol, Difference in average score from 
                       the base case: -0.0028                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain A (valine) into lysine:    
                       Energy difference: -0.1283 kcal/mol, Difference in average score from the   
                       base case: -0.0026                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.1539 kcal/mol, Difference in average score from 
                       the base case: -0.0026                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain A (valine) into arginine:  
                       Energy difference: 0.1215 kcal/mol, Difference in average score from the    
                       base case: -0.0012                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain D (valine) into glutamic   
                       acid: Energy difference: -1.2229 kcal/mol, Difference in average score from 
                       the base case: -0.0024                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain D (valine) into lysine:    
                       Energy difference: -0.5229 kcal/mol, Difference in average score from the   
                       base case: -0.0010                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain D (valine) into aspartic   
                       acid: Energy difference: 0.2788 kcal/mol, Difference in average score from  
                       the base case: -0.0027                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain D (valine) into arginine:  
                       Energy difference: -0.2042 kcal/mol, Difference in average score from the   
                       base case: -0.0012                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain C (valine) into glutamic   
                       acid: Energy difference: -1.2088 kcal/mol, Difference in average score from 
                       the base case: -0.0022                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain C (valine) into lysine:    
                       Energy difference: 0.0007 kcal/mol, Difference in average score from the    
                       base case: -0.0031                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain C (valine) into aspartic   
                       acid: Energy difference: -0.0127 kcal/mol, Difference in average score from 
                       the base case: -0.0027                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 254 from chain C (valine) into arginine:  
                       Energy difference: 0.2295 kcal/mol, Difference in average score from the    
                       base case: -0.0036                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain B (leucine) into glutamic  
                       acid: Energy difference: 0.9813 kcal/mol, Difference in average score from  
                       the base case: -0.0090                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain B (leucine) into lysine:   
                       Energy difference: 0.0413 kcal/mol, Difference in average score from the    
                       base case: -0.0082                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain B (leucine) into aspartic  
                       acid: Energy difference: 1.6936 kcal/mol, Difference in average score from  
                       the base case: -0.0089                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain B (leucine) into arginine: 
                       Energy difference: -0.1087 kcal/mol, Difference in average score from the   
                       base case: -0.0101                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.9048 kcal/mol, Difference in average score from  
                       the base case: -0.0063                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain A (leucine) into lysine:   
                       Energy difference: -0.3326 kcal/mol, Difference in average score from the   
                       base case: -0.0075                                                          (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.7404 kcal/mol, Difference in average score from  
                       the base case: -0.0101                                                      (01:45:25)
[INFO]       Auto_mut: Effect of mutation residue number 209 from chain A (leucine) into arginine: 
                       Energy difference: -0.5318 kcal/mol, Difference in average score from the   
                       base case: -0.0115                                                          (01:45:25)
[INFO]       Main:     Simulation completed successfully.                                          (01:45:41)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (leucine) into aspartic acid       (01:18:50)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (tyrosine) into glutamic acid      (01:19:21)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (tyrosine) into aspartic acid      (01:19:44)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (tyrosine) into lysine             (01:37:11)
[INFO]       Auto_mut: Mutating residue number 354 from chain A (leucine) into arginine            (01:37:12)
[INFO]       Auto_mut: Mutating residue number 330 from chain A (tyrosine) into arginine           (01:37:45)
[INFO]       Auto_mut: Mutating residue number 354 from chain D (leucine) into glutamic acid       (01:54:38)
[INFO]       Auto_mut: Mutating residue number 354 from chain D (leucine) into aspartic acid       (01:55:17)
[INFO]       Auto_mut: Mutating residue number 330 from chain B (tyrosine) into glutamic acid      (01:55:44)
[INFO]       Auto_mut: Mutating residue number 354 from chain D (leucine) into lysine              (02:14:43)
[INFO]       Auto_mut: Mutating residue number 330 from chain B (tyrosine) into lysine             (02:16:15)
[INFO]       Auto_mut: Mutating residue number 354 from chain D (leucine) into arginine            (02:16:37)
[INFO]       Auto_mut: Mutating residue number 330 from chain B (tyrosine) into aspartic acid      (02:37:24)
[INFO]       Auto_mut: Mutating residue number 330 from chain C (tyrosine) into glutamic acid      (02:40:11)
[INFO]       Auto_mut: Mutating residue number 330 from chain C (tyrosine) into aspartic acid      (02:40:14)
[INFO]       Auto_mut: Mutating residue number 330 from chain B (tyrosine) into arginine           (02:58:47)
[INFO]       Auto_mut: Mutating residue number 330 from chain C (tyrosine) into arginine           (03:01:02)
[INFO]       Auto_mut: Mutating residue number 330 from chain C (tyrosine) into lysine             (03:01:06)
[INFO]       Auto_mut: Effect of mutation residue number 276 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.3291 kcal/mol, Difference in average score from 
                       the base case: -0.0029                                                      (03:19:32)
[INFO]       Auto_mut: Effect of mutation residue number 276 from chain A (valine) into lysine:    
                       Energy difference: -0.4310 kcal/mol, Difference in average score from the   
                       base case: -0.0023                                                          (03:19:32)
[INFO]       Auto_mut: Effect of mutation residue number 276 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.2470 kcal/mol, Difference in average score from 
                       the base case: -0.0024                                                      (03:19:32)
[INFO]       Auto_mut: Effect of mutation residue number 276 from chain A (valine) into arginine:  
                       Energy difference: -0.0099 kcal/mol, Difference in average score from the   
                       base case: -0.0033                                                          (03:19:32)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.1255 kcal/mol, Difference in average score from  
                       the base case: -0.0061                                                      (03:19:32)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (leucine) into lysine:   
                       Energy difference: 0.3343 kcal/mol, Difference in average score from the    
                       base case: -0.0032                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.8042 kcal/mol, Difference in average score from  
                       the base case: -0.0053                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain A (leucine) into arginine: 
                       Energy difference: 0.2191 kcal/mol, Difference in average score from the    
                       base case: -0.0036                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 1.4678 kcal/mol, Difference in average score from  
                       the base case: -0.0036                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.6776 kcal/mol, Difference in average score from the    
                       base case: -0.0015                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 2.0664 kcal/mol, Difference in average score from  
                       the base case: -0.0018                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain A (tyrosine) into          
                       arginine: Energy difference: -0.1176 kcal/mol, Difference in average score  
                       from the base case: -0.0012                                                 (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain D (leucine) into glutamic  
                       acid: Energy difference: 1.0965 kcal/mol, Difference in average score from  
                       the base case: -0.0044                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain D (leucine) into lysine:   
                       Energy difference: 0.4317 kcal/mol, Difference in average score from the    
                       base case: -0.0016                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain D (leucine) into aspartic  
                       acid: Energy difference: 1.8087 kcal/mol, Difference in average score from  
                       the base case: -0.0051                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 354 from chain D (leucine) into arginine: 
                       Energy difference: 0.2923 kcal/mol, Difference in average score from the    
                       base case: -0.0016                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain B (tyrosine) into glutamic 
                       acid: Energy difference: 1.3052 kcal/mol, Difference in average score from  
                       the base case: -0.0016                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain B (tyrosine) into lysine:  
                       Energy difference: 0.7661 kcal/mol, Difference in average score from the    
                       base case: -0.0014                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain B (tyrosine) into aspartic 
                       acid: Energy difference: 1.9949 kcal/mol, Difference in average score from  
                       the base case: -0.0008                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain B (tyrosine) into          
                       arginine: Energy difference: 0.1122 kcal/mol, Difference in average score   
                       from the base case: 0.0002                                                  (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain C (tyrosine) into glutamic 
                       acid: Energy difference: 1.4538 kcal/mol, Difference in average score from  
                       the base case: -0.0019                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain C (tyrosine) into lysine:  
                       Energy difference: 0.7947 kcal/mol, Difference in average score from the    
                       base case: -0.0013                                                          (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain C (tyrosine) into aspartic 
                       acid: Energy difference: 2.0756 kcal/mol, Difference in average score from  
                       the base case: -0.0009                                                      (03:19:33)
[INFO]       Auto_mut: Effect of mutation residue number 330 from chain C (tyrosine) into          
                       arginine: Energy difference: 0.0855 kcal/mol, Difference in average score   
                       from the base case: -0.0000                                                 (03:19:33)
[INFO]       Main:     Simulation completed successfully.                                          (03:20:05)

Note Your prediction results will be deleted after 360 days.

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Show buried residues

Minimal score value: -3.7301
Maximal score value: 0.5891
Average score: -0.7711
Total score value: -1051.7598

Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
residue index	residue name	chain	Aggrescan3D score	mutation
200	G	A	-1.5876
201	P	A	-1.8678
202	Q	A	-2.4031
203	Q	A	-2.0930
204	Q	A	-2.1883
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525	S	D	0.0000
526	L	D	-0.7222
527	L	D	0.0000
528	D	D	0.0000
529	L	D	0.0000
530	T	D	-0.0512
531	V	D	0.0000
532	F	D	0.0000
533	A	D	0.0000
534	G	D	-0.2155
535	T	D	-0.1431
536	T	D	0.0000
537	T	D	-0.1429
538	T	D	0.0000
539	T	D	-0.1146
540	A	D	-0.0465

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Automated mutations analysis

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file.

Mutant	Energetic effect	Score comparison
VE276A	-0.3291	-0.0029	View	CSV	PDB
VK276A	-0.431	-0.0023	View	CSV	PDB
YR330A	-0.1176	-0.0012	View	CSV	PDB
LR354A	0.2191	-0.0036	View	CSV	PDB
LK354A	0.3343	-0.0032	View	CSV	PDB
LR354D	0.2923	-0.0016	View	CSV	PDB
LE354D	1.0965	-0.0044	View	CSV	PDB
YE330A	1.4678	-0.0036	View	CSV	PDB
YK330B	0.7661	-0.0014	View	CSV	PDB
YK330C	0.7947	-0.0013	View	CSV	PDB
YE330C	1.4538	-0.0019	View	CSV	PDB
YE330B	1.3052	-0.0016	View	CSV	PDB

Project name: c3-tetra

Status: done

Started: 2026-03-03 10:48:41

Automated mutations analysis

Mutant

Energetic effect

Score comparison