Project name: TRU_FAB-104_Conserved

Status: done

Started: 2026-04-22 21:44:03
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGFTFSSYWMSWVRQAPGKGLEWVANIKQDGSEKYYVDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCARESVSYDFWSGPGGMDVWGQGTTVTVSS
L: AIRMTQSPSSLSASVGDRVTITCRASQGIRNDLGWYQQKPGKAPKRLIYAASSLQSGVPSRFSGSGSGTEFTLTISSLQPEDFATYYCLQDYNYPLTFGGGTKVEIK
input PDB
Selected Chain(s) H,L
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:08)
[INFO]       AutoMutEv:Residue number 111B from chain H and a score of 1.894 (phenylalanine)       
                       selected for automated mutation                                             (00:02:10)
[INFO]       AutoMutEv:Residue number 112C from chain H and a score of 1.579 (tryptophan) selected 
                       for automated mutation                                                      (00:02:10)
[INFO]       AutoMutEv:Residue number 12 from chain H and a score of 1.179 (leucine) selected for  
                       automated mutation                                                          (00:02:10)
[INFO]       AutoMutEv:Residue number 114 from chain L and a score of 1.032 (tyrosine) selected    
                       for automated mutation                                                      (00:02:10)
[INFO]       AutoMutEv:Residue number 28 from chain H and a score of 1.006 (phenylalanine)         
                       selected for automated mutation                                             (00:02:10)
[INFO]       AutoMutEv:Residue number 112B from chain H and a score of 0.931 (serine) selected for 
                       automated mutation                                                          (00:02:10)
[INFO]       AutoMutEv:Mutating residue number 12 from chain H (leucine) into methionine           (00:02:10)
[INFO]       AutoMutEv:Mutating residue number 111B from chain H (phenylalanine) into methionine   (00:02:10)
[INFO]       AutoMutEv:Mutating residue number 111B from chain H (phenylalanine) into tyrosine     (00:02:10)
[WARNING]    AutoMutEv:Mutation FY111BH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/FY111BH/Aggrescan.error       (00:02:12)
[INFO]       AutoMutEv:Mutating residue number 112C from chain H (tryptophan) into arginine        (00:02:12)
[WARNING]    AutoMutEv:Mutation FM111BH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/FM111BH/Aggrescan.error       (00:02:12)
[INFO]       AutoMutEv:Mutating residue number 111B from chain H (phenylalanine) into tryptophan   (00:02:12)
[WARNING]    AutoMutEv:Mutation FW111BH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/FW111BH/Aggrescan.error       (00:02:14)
[INFO]       AutoMutEv:Mutating residue number 114 from chain L (tyrosine) into cysteine           (00:02:14)
[WARNING]    AutoMutEv:Mutation WR112CH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/WR112CH/Aggrescan.error       (00:02:14)
[INFO]       AutoMutEv:Mutating residue number 28 from chain H (phenylalanine) into methionine     (00:02:14)
[INFO]       AutoMutEv:Mutating residue number 114 from chain L (tyrosine) into histidine          (00:02:17)
[INFO]       AutoMutEv:Mutating residue number 114 from chain L (tyrosine) into tryptophan         (00:02:19)
[INFO]       AutoMutEv:Mutating residue number 28 from chain H (phenylalanine) into tryptophan     (00:02:21)
[INFO]       AutoMutEv:Mutating residue number 28 from chain H (phenylalanine) into tyrosine       (00:02:23)
[INFO]       AutoMutEv:Mutating residue number 112B from chain H (serine) into glutamic acid       (00:02:27)
[WARNING]    AutoMutEv:Mutation SE112BH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/SE112BH/Aggrescan.error       (00:02:29)
[INFO]       AutoMutEv:Mutating residue number 112B from chain H (serine) into aspartic acid       (00:02:29)
[INFO]       AutoMutEv:Mutating residue number 112B from chain H (serine) into arginine            (00:02:30)
[WARNING]    AutoMutEv:Mutation SD112BH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/SD112BH/Aggrescan.error       (00:02:31)
[WARNING]    AutoMutEv:Mutation SR112BH could have failed (this can be ignored if the main program 
                       reports the energy difference). Simulation log for that run should be       
                       available at                                                                
                       /STORAGE/DATA/lcbio/aggreskan/51aa1302a028023/SR112BH/Aggrescan.error       (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 12 from chain H (leucine) into            
                       methionine: Energy difference: 0.5882 kcal/mol, Difference in average score 
                       from the base case: -0.0076                                                 (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 114 from chain L (tyrosine) into          
                       histidine: Energy difference: 0.3713 kcal/mol, Difference in average score  
                       from the base case: -0.0408                                                 (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 114 from chain L (tyrosine) into          
                       cysteine: Energy difference: 0.7788 kcal/mol, Difference in average score   
                       from the base case: -0.0109                                                 (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 114 from chain L (tyrosine) into          
                       tryptophan: Energy difference: 0.1393 kcal/mol, Difference in average score 
                       from the base case: -0.0045                                                 (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       methionine: Energy difference: -0.1049 kcal/mol, Difference in average      
                       score from the base case: -0.0134                                           (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       tryptophan: Energy difference: -0.6475 kcal/mol, Difference in average      
                       score from the base case: -0.0131                                           (00:02:31)
[INFO]       AutoMutEv:Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       tyrosine: Energy difference: 0.2577 kcal/mol, Difference in average score   
                       from the base case: -0.0027                                                 (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues
Minimal score value
-2.9785
Maximal score value
1.8939
Average score
-0.5729
Total score value
-132.9058
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 Q H -0.9025
2 V H 0.1543
3 Q H -0.3596
4 L H 0.0000
5 V H -0.3075
6 E H -0.5657
7 S H -0.7376
8 G H -0.8898
9 G H -0.4189
11 G H 0.1228
12 L H 1.1788
13 V H -0.1271
14 Q H -1.4461
15 P H -1.7540
16 G H -1.4571
17 G H -1.2107
18 S H -1.1004
19 L H -1.0203
20 R H -2.0189
21 L H 0.0000
22 S H -0.5186
23 C H 0.0000
24 A H -0.3942
25 A H -0.1493
26 S H -0.2127
27 G H -0.1199
28 F H 1.0057
29 T H 0.3637
30 F H 0.0000
35 S H -0.9386
36 S H -0.3300
37 Y H 0.2344
38 W H -0.1669
39 M H 0.0000
40 S H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H -0.8282
45 A H -1.2245
46 P H -1.0127
47 G H -1.4555
48 K H -2.2434
49 G H -1.3457
50 L H 0.0000
51 E H -0.7437
52 W H 0.0000
53 V H 0.0000
54 A H 0.0000
55 N H 0.0000
56 I H 0.0000
57 K H -1.6663
58 Q H 0.0000
59 D H -2.6091
62 G H -1.8299
63 S H -1.6891
64 E H -2.0360
65 K H -1.1548
66 Y H -0.3753
67 Y H -0.3976
68 V H -0.5461
69 D H -1.9258
70 S H -1.2910
71 V H 0.0000
72 K H -1.7997
74 G H -1.4407
75 R H -1.3508
76 F H 0.0000
77 T H -0.7024
78 I H 0.0000
79 S H -0.7624
80 R H -1.4291
81 D H -1.9993
82 N H -2.5664
83 A H -1.6227
84 K H -2.3663
85 N H -1.5757
86 S H 0.0000
87 L H 0.0000
88 Y H -0.3472
89 L H 0.0000
90 Q H -1.1082
91 M H 0.0000
92 N H -1.4029
93 S H -1.3574
94 L H 0.0000
95 R H -2.8567
96 A H -1.9901
97 E H -2.4219
98 D H 0.0000
99 T H -0.7280
100 A H 0.0000
101 V H 0.1115
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 A H 0.0000
106 R H 0.0000
107 E H 0.0000
108 S H 0.3206
109 V H 0.4787
110 S H 0.2025
111 Y H 0.8225
111A D H -0.0121
111B F H 1.8939
112C W H 1.5793
112B S H 0.9315
112A G H 0.0000
112 P H 0.3282
113 G H 0.0000
114 G H 0.0000
115 M H 0.0000
116 D H 0.0000
117 V H 0.5008
118 W H 0.0000
119 G H -0.6955
120 Q H -1.5369
121 G H -0.9236
122 T H -0.4906
123 T H -0.1012
124 V H 0.0000
125 T H -0.0751
126 V H 0.0000
127 S H -0.8212
128 S H -0.8093
1 A L -0.4929
2 I L 0.0000
3 R L -2.1658
4 M L 0.0000
5 T L -1.2225
6 Q L 0.0000
7 S L -0.6594
8 P L -0.6547
9 S L -0.8934
10 S L -1.1249
11 L L -0.7249
12 S L -0.9669
13 A L 0.0000
14 S L -1.0090
15 V L 0.0512
16 G L -0.9126
17 D L -2.0813
18 R L -2.4447
19 V L -1.0894
20 T L -0.6203
21 I L 0.0000
22 T L -0.9481
23 C L 0.0000
24 R L -2.9785
25 A L 0.0000
26 S L -1.6815
27 Q L -1.4909
28 G L -1.6367
29 I L 0.0000
36 R L -2.4250
37 N L -1.4970
38 D L -0.8284
39 L L 0.0000
40 G L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 Q L 0.0000
44 Q L 0.0000
45 K L -1.6433
46 P L -1.0886
47 G L -1.5342
48 K L -2.4906
49 A L -1.4572
50 P L 0.0000
51 K L -1.4048
52 R L -0.6725
53 L L 0.0000
54 I L 0.0000
55 Y L 0.1271
56 A L -0.1884
57 A L 0.0000
65 S L -0.1968
66 S L 0.0878
67 L L 0.2474
68 Q L 0.0000
69 S L -0.3860
70 G L -0.5852
71 V L 0.0000
72 P L -0.3932
74 S L -0.4317
75 R L -0.7340
76 F L 0.0000
77 S L -0.2744
78 G L -0.1348
79 S L -0.4817
80 G L -1.1479
83 S L -1.5472
84 G L -2.0463
85 T L -2.3061
86 E L -2.9660
87 F L 0.0000
88 T L -0.8078
89 L L 0.0000
90 T L -0.5379
91 I L 0.0000
92 S L -1.4141
93 S L -1.2605
94 L L 0.0000
95 Q L -0.8196
96 P L -0.7891
97 E L -1.7016
98 D L 0.0000
99 F L 0.0025
100 A L 0.0000
101 T L 0.0000
102 Y L 0.0000
103 Y L 0.0000
104 C L 0.0000
105 L L 0.0000
106 Q L 0.0000
107 D L 0.0000
108 Y L -0.1436
109 N L 0.2875
114 Y L 1.0322
115 P L 0.3602
116 L L 0.3746
117 T L -0.1522
118 F L -0.2153
119 G L 0.0000
120 G L -0.8235
121 G L 0.0000
122 T L 0.0000
123 K L -1.7745
124 V L 0.0000
125 E L -1.3562
126 I L -0.8246
127 K L -1.6108
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. 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
FW28H -0.6475 -0.0131 View CSV PDB
FM28H -0.1049 -0.0134 View CSV PDB
YH114L 0.3713 -0.0408 View CSV PDB
YW114L 0.1393 -0.0045 View CSV PDB
LM12H 0.5882 -0.0076 View CSV PDB