Project name: IL10_auto_scan

Status: done

Started: 2026-04-21 20:24:47
Settings
Chain sequence(s) L: CTHFPGNLPNMLRDLRDAFSRVKTFFQMKDQLDNLLLKESLLEDFKGYLGCQALSEMIQFYLEEVMPQAENQDPDIKAHVNSLGENLKTLRLRLRRCHRFLPCENKSKAVEQVKNAFNKLQEKGIYKAMSEFDIFINYIEAYMTM
input PDB
Selected Chain(s) L
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[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 L chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:16)
[INFO]       Auto_mut: Residue number 146 from chain L and a score of 2.684 (phenylalanine)        
                       selected for automated muatation                                            (00:03:16)
[INFO]       Auto_mut: Residue number 145 from chain L and a score of 2.070 (isoleucine) selected  
                       for automated muatation                                                     (00:03:16)
[INFO]       Auto_mut: Residue number 149 from chain L and a score of 2.032 (tyrosine) selected    
                       for automated muatation                                                     (00:03:16)
[INFO]       Auto_mut: Residue number 153 from chain L and a score of 1.945 (tyrosine) selected    
                       for automated muatation                                                     (00:03:16)
[INFO]       Auto_mut: Residue number 143 from chain L and a score of 1.863 (phenylalanine)        
                       selected for automated muatation                                            (00:03:16)
[INFO]       Auto_mut: Residue number 140 from chain L and a score of 1.814 (methionine) selected  
                       for automated muatation                                                     (00:03:16)
[INFO]       Auto_mut: Mutating residue number 145 from chain L (isoleucine) into glutamic acid    (00:03:16)
[INFO]       Auto_mut: Mutating residue number 146 from chain L (phenylalanine) into glutamic acid 
                       Mutating residue number 146 from chain L (phenylalanine) into glutamic acid (00:03:16)
[INFO]       Auto_mut: Mutating residue number 146 from chain L (phenylalanine) into aspartic acid 
                       Mutating residue number 146 from chain L (phenylalanine) into aspartic acid (00:03:16)
[INFO]       Auto_mut: Mutating residue number 146 from chain L (phenylalanine) into arginine      (00:04:36)
[INFO]       Auto_mut: Mutating residue number 145 from chain L (isoleucine) into lysine           (00:04:43)
[INFO]       Auto_mut: Mutating residue number 146 from chain L (phenylalanine) into lysine        (00:04:43)
[INFO]       Auto_mut: Mutating residue number 145 from chain L (isoleucine) into aspartic acid    (00:06:20)
[INFO]       Auto_mut: Mutating residue number 149 from chain L (tyrosine) into glutamic acid      (00:06:37)
[INFO]       Auto_mut: Mutating residue number 149 from chain L (tyrosine) into aspartic acid      (00:06:45)
[INFO]       Auto_mut: Mutating residue number 145 from chain L (isoleucine) into arginine         (00:08:09)
[INFO]       Auto_mut: Mutating residue number 149 from chain L (tyrosine) into lysine             (00:08:22)
[INFO]       Auto_mut: Mutating residue number 149 from chain L (tyrosine) into arginine           (00:08:36)
[INFO]       Auto_mut: Mutating residue number 153 from chain L (tyrosine) into glutamic acid      (00:09:40)
[INFO]       Auto_mut: Mutating residue number 153 from chain L (tyrosine) into aspartic acid      (00:10:02)
[INFO]       Auto_mut: Mutating residue number 143 from chain L (phenylalanine) into glutamic acid 
                       Mutating residue number 143 from chain L (phenylalanine) into glutamic acid (00:10:07)
[INFO]       Auto_mut: Mutating residue number 153 from chain L (tyrosine) into lysine             (00:10:59)
[INFO]       Auto_mut: Mutating residue number 153 from chain L (tyrosine) into arginine           (00:11:18)
[INFO]       Auto_mut: Mutating residue number 143 from chain L (phenylalanine) into lysine        (00:11:33)
[INFO]       Auto_mut: Mutating residue number 143 from chain L (phenylalanine) into aspartic acid 
                       Mutating residue number 143 from chain L (phenylalanine) into aspartic acid (00:12:24)
[INFO]       Auto_mut: Mutating residue number 140 from chain L (methionine) into glutamic acid    (00:12:41)
[INFO]       Auto_mut: Mutating residue number 140 from chain L (methionine) into aspartic acid    (00:13:01)
[INFO]       Auto_mut: Mutating residue number 143 from chain L (phenylalanine) into arginine      (00:13:43)
[INFO]       Auto_mut: Mutating residue number 140 from chain L (methionine) into lysine           (00:14:08)
[INFO]       Auto_mut: Mutating residue number 140 from chain L (methionine) into arginine         (00:14:22)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain L (phenylalanine) into     
                       glutamic acid: Energy difference: 0.4502 kcal/mol, Difference in average    
                       score from the base case: -0.0746                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain L (phenylalanine) into     
                       lysine: Energy difference: -0.0245 kcal/mol, Difference in average score    
                       from the base case: -0.0783                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain L (phenylalanine) into     
                       aspartic acid: Energy difference: 0.7884 kcal/mol, Difference in average    
                       score from the base case: -0.0683                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain L (phenylalanine) into     
                       arginine: Energy difference: 0.1186 kcal/mol, Difference in average score   
                       from the base case: -0.0884                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain L (isoleucine) into        
                       glutamic acid: Energy difference: 0.0831 kcal/mol, Difference in average    
                       score from the base case: -0.0854                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain L (isoleucine) into        
                       lysine: Energy difference: -0.0709 kcal/mol, Difference in average score    
                       from the base case: -0.0882                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain L (isoleucine) into        
                       aspartic acid: Energy difference: 0.7394 kcal/mol, Difference in average    
                       score from the base case: -0.0952                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain L (isoleucine) into        
                       arginine: Energy difference: -0.1960 kcal/mol, Difference in average score  
                       from the base case: -0.0819                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 149 from chain L (tyrosine) into glutamic 
                       acid: Energy difference: -0.0402 kcal/mol, Difference in average score from 
                       the base case: -0.0469                                                      (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 149 from chain L (tyrosine) into lysine:  
                       Energy difference: 0.0456 kcal/mol, Difference in average score from the    
                       base case: -0.0610                                                          (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 149 from chain L (tyrosine) into aspartic 
                       acid: Energy difference: 0.6916 kcal/mol, Difference in average score from  
                       the base case: -0.0451                                                      (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 149 from chain L (tyrosine) into          
                       arginine: Energy difference: -0.3644 kcal/mol, Difference in average score  
                       from the base case: -0.0639                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain L (tyrosine) into glutamic 
                       acid: Energy difference: 0.2780 kcal/mol, Difference in average score from  
                       the base case: -0.0539                                                      (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain L (tyrosine) into lysine:  
                       Energy difference: 0.0910 kcal/mol, Difference in average score from the    
                       base case: -0.0477                                                          (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain L (tyrosine) into aspartic 
                       acid: Energy difference: 0.7847 kcal/mol, Difference in average score from  
                       the base case: -0.0550                                                      (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 153 from chain L (tyrosine) into          
                       arginine: Energy difference: 0.1475 kcal/mol, Difference in average score   
                       from the base case: -0.0613                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 143 from chain L (phenylalanine) into     
                       glutamic acid: Energy difference: 0.6321 kcal/mol, Difference in average    
                       score from the base case: -0.0746                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 143 from chain L (phenylalanine) into     
                       lysine: Energy difference: 0.1993 kcal/mol, Difference in average score     
                       from the base case: -0.0768                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 143 from chain L (phenylalanine) into     
                       aspartic acid: Energy difference: 1.2757 kcal/mol, Difference in average    
                       score from the base case: -0.0653                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 143 from chain L (phenylalanine) into     
                       arginine: Energy difference: -0.2250 kcal/mol, Difference in average score  
                       from the base case: -0.0725                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 140 from chain L (methionine) into        
                       glutamic acid: Energy difference: 0.2470 kcal/mol, Difference in average    
                       score from the base case: -0.0531                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 140 from chain L (methionine) into        
                       lysine: Energy difference: 0.0588 kcal/mol, Difference in average score     
                       from the base case: -0.0469                                                 (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 140 from chain L (methionine) into        
                       aspartic acid: Energy difference: 0.5986 kcal/mol, Difference in average    
                       score from the base case: -0.0493                                           (00:15:46)
[INFO]       Auto_mut: Effect of mutation residue number 140 from chain L (methionine) into        
                       arginine: Energy difference: -0.0531 kcal/mol, Difference in average score  
                       from the base case: -0.0681                                                 (00:15:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:51)
Show buried residues
Minimal score value
-3.9831
Maximal score value
2.6837
Average score
-1.1022
Total score value
-159.8146
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
12 C L -0.4701
13 T L -0.5503
14 H L -1.4606
15 F L -0.8439
16 P L -0.7918
17 G L -1.2778
18 N L -1.5619
19 L L -1.3007
20 P L -1.7035
21 N L -2.5443
22 M L -2.2310
23 L L -2.3096
24 R L -3.9831
25 D L -3.7985
26 L L -2.7890
27 R L -3.7408
28 D L -3.9677
29 A L 0.0000
30 F L -1.9057
31 S L -2.0796
32 R L -2.6440
33 V L 0.0000
34 K L -1.8124
35 T L -0.9935
36 F L -0.8144
37 F L -1.0814
38 Q L -1.7893
39 M L -0.9569
40 K L -2.2696
41 D L -2.8542
42 Q L -2.2483
43 L L -0.7929
44 D L -1.7806
45 N L -1.0828
46 L L 0.4221
47 L L 1.3119
48 L L 0.6006
49 K L -1.5851
50 E L -2.2132
51 S L -1.9559
52 L L -0.9394
53 L L -1.0953
54 E L -2.5211
55 D L -1.4046
56 F L -0.6194
57 K L -1.5951
58 G L -0.6152
59 Y L 0.8401
60 L L 0.5809
61 G L -0.1003
62 C L -0.3665
63 Q L -1.0100
64 A L 0.0000
65 L L -0.1622
66 S L -1.0944
67 E L -1.8363
68 M L -0.8224
69 I L 0.0000
70 Q L -1.4444
71 F L -0.7337
72 Y L -0.4799
73 L L -1.6066
74 E L -2.3177
75 E L -2.1208
76 V L -0.6982
77 M L 0.0000
78 P L -2.0971
79 Q L -2.5823
80 A L -2.1958
81 E L 0.0000
82 N L -3.1603
83 Q L -2.9726
84 D L -2.8497
85 P L -2.6215
86 D L -2.7815
87 I L 0.0000
88 K L -2.9150
89 A L -1.7479
90 H L -1.8584
91 V L 0.0000
92 N L -2.2918
93 S L -1.7470
94 L L -1.9768
95 G L 0.0000
96 E L -2.5859
97 N L -2.2711
98 L L -1.3231
99 K L -1.8294
100 T L -1.2715
101 L L 0.0000
102 R L -1.0834
103 L L -0.7517
104 R L -1.1621
105 L L 0.0000
106 R L -2.1155
107 R L -2.5992
108 C L 0.0000
109 H L -2.6006
110 R L -2.3940
111 F L -0.9562
112 L L 0.0000
113 P L -1.7517
114 C L -0.8374
115 E L -1.4361
116 N L -2.5355
117 K L -2.5025
118 S L -1.8039
119 K L -2.3881
120 A L -1.0701
121 V L -0.5759
122 E L -1.7610
123 Q L -1.6951
124 V L -0.8471
125 K L -2.1436
126 N L -2.1850
127 A L -1.4002
128 F L -1.4521
129 N L -2.7700
130 K L -2.8206
131 L L -1.8985
132 Q L -2.5780
133 E L -2.6030
134 K L -2.1821
135 G L 0.0000
136 I L 1.3212
137 Y L 0.7634
138 K L -0.3719
139 A L 0.9758
140 M L 1.8136
141 S L 0.4766
142 E L -0.0502
143 F L 1.8634
144 D L 0.4417
145 I L 2.0696
146 F L 2.6837
147 I L 1.3284
148 N L 0.3644
149 Y L 2.0317
150 I L 1.3688
151 E L 0.0044
152 A L 0.8491
153 Y L 1.9452
154 M L 1.5998
155 T L 1.1437
156 M L 1.5542
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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
IR145L -0.196 -0.0819 View CSV PDB
YR149L -0.3644 -0.0639 View CSV PDB
FR143L -0.225 -0.0725 View CSV PDB
IK145L -0.0709 -0.0882 View CSV PDB
FK146L -0.0245 -0.0783 View CSV PDB
MR140L -0.0531 -0.0681 View CSV PDB
YE149L -0.0402 -0.0469 View CSV PDB
MK140L 0.0588 -0.0469 View CSV PDB
FR146L 0.1186 -0.0884 View CSV PDB
YK153L 0.091 -0.0477 View CSV PDB
YR153L 0.1475 -0.0613 View CSV PDB
FK143L 0.1993 -0.0768 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018