Project name: phlamhtrimer [mutate: LR73C, FH74D] [mutate: NI21C] [mutate: KL23C] [mutate: NI37C] [mutate: GA53C] [mutate: SE70C]

Status: done

Started: 2026-02-24 21:49:47
Chain sequence(s) C: DARRKAEMLQNEAKTLLAQAISLLQLLKDLERKYEDIQRYLEDKAQELARLEAEVRSLLKDISQKVAVYSTCR
B: ENVERWQGQYEGLRGQDLGQAVLDAGHSVSTLEKTLPQLLAKLSILENRGVHNASLALSASIGRVRELCAQARGAASKVKV
D: DTVDLNKLNEIEGTLNKAKDEMKVSDLDRKVSDLENEAKKQEAAIMDYNRDIEEIMKCIRNLEDIRKTLPSGCHNTPSIEKP
input PDB
Selected Chain(s) B,C,D
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues SE70C
Energy difference between WT (input) and mutated protein (by FoldX) -0.248267 kcal/mol
Downloads Download all the data
Simulation log 
[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]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e9c755ce138f0d/tmp/folded.pdb                (00:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:55)
Show buried residues
Minimal score value
-4.4416
Maximal score value
1.2869
Average score
-1.5428
Total score value
-364.1019
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 E B -2.8742
2 N B -2.3304
3 V B -0.8251
4 E B -2.9698
5 R B -3.2786
6 W B -1.2831
7 Q B -1.9276
8 G B -2.4674
9 Q B -2.0528
10 Y B -1.6049
11 E B -2.8831
12 G B -1.9511
13 L B -1.0146
14 R B -2.7220
15 G B -2.7574
16 Q B -2.3268
17 D B -2.3283
18 L B -2.3753
19 G B -1.3682
20 Q B -1.7578
21 A B 0.0000
22 V B 0.0000
23 L B -0.0063
24 D B -1.1148
25 A B 0.0000
26 G B -0.9946
27 H B -1.2964
28 S B -1.4222
29 V B 0.0000
30 S B -1.3324
31 T B -1.4032
32 L B 0.0000
33 E B -2.3538
34 K B -2.3820
35 T B -1.0881
36 L B 0.0000
37 P B -1.3291
38 Q B -1.1814
39 L B 0.0000
40 L B 0.0083
41 A B -0.0230
42 K B -0.3383
43 L B 0.0000
44 S B -0.2667
45 I B 0.7294
46 L B 0.0000
47 E B -2.1302
48 N B -1.5258
49 R B -0.9862
50 G B -0.4679
51 V B 0.9692
52 H B -0.0644
53 N B -0.6115
54 A B 0.0000
55 S B 0.2868
56 L B 1.2869
57 A B 0.2995
58 L B 0.0000
59 S B 0.1391
60 A B -0.0369
61 S B -0.7004
62 I B 0.0000
63 G B -1.8687
64 R B -2.3554
65 V B 0.0000
66 R B -2.7906
67 E B -3.2151
68 L B 0.0000
69 C B 0.0000
70 A B -1.9713
71 Q B -2.2466
72 A B 0.0000
73 R B -2.3571
74 G B -1.6706
75 A B -1.7617
76 A B -1.4639
77 S B -1.6437
78 K B -2.4655
79 V B 0.0000
80 K B -1.2777
81 V B 0.6643
1 D C -2.8245
2 A C -2.2924
3 R C -3.3087
4 R C -3.4356
5 K C -2.7282
6 A C 0.0000
7 E C -2.4557
8 M C -1.5637
9 L C 0.0000
10 Q C -2.1561
11 N C -2.4586
12 E C -1.9664
13 A C 0.0000
14 K C -2.3364
15 T C -1.3335
16 L C -0.7098
17 L C -0.6463
18 A C -0.0885
19 Q C -0.3933
20 A C 0.0000
21 I C 1.0460
22 S C 0.2161
23 L C -0.0585
24 L C -0.1108
25 Q C -0.7546
26 L C -0.6591
27 L C 0.0000
28 K C -2.1436
29 D C -2.3508
30 L C 0.0000
31 E C -2.8781
32 R C -4.1491
33 K C -3.9499
34 Y C 0.0000
35 E C -4.4416
36 D C -4.3463
37 I C 0.0000
38 Q C -3.2609
39 R C -3.6869
40 Y C -2.1738
41 L C 0.0000
42 E C -2.8754
43 D C -2.5650
44 K C -2.1311
45 A C -1.7080
46 Q C -2.3925
47 E C -2.4124
48 L C 0.0000
49 A C -1.7752
50 R C -2.6221
51 L C -1.7615
52 E C -2.0263
53 A C -1.7485
54 E C -2.4054
55 V C 0.0000
56 R C -2.6329
57 S C -2.1176
58 L C 0.0000
59 L C -2.5024
60 K C -3.1177
61 D C -2.8351
62 I C 0.0000
63 S C -2.1567
64 Q C -2.2801
65 K C -1.8169
66 V C 0.0000
67 A C -1.1183
68 V C -0.5764
69 Y C -1.4392
70 E C -2.5004 mutated: SE70C
71 T C -1.3648
72 C C -1.3806
73 R C -2.2943
1 D D -1.3005
2 T D -0.2944
3 V D 0.6593
4 D D -0.6777
5 L D -0.7388
6 N D -1.9314
7 K D -1.8431
8 L D 0.0000
9 N D -3.0718
10 E D -3.3384
11 I D 0.0000
12 E D -2.4497
13 G D -2.3095
14 T D -2.1617
15 L D 0.0000
16 N D -2.4331
17 K D -3.3497
18 A D 0.0000
19 K D -2.5880
20 D D -3.2271
21 E D -2.5356
22 M D -1.9492
23 K D -2.3862
24 V D -0.0620
25 S D -1.0181
26 D D -1.8880
27 L D 0.0000
28 D D -3.5288
29 R D -3.8659
30 K D -3.4465
31 V D 0.0000
32 S D -3.2031
33 D D -4.2671
34 L D 0.0000
35 E D -3.6363
36 N D -4.1260
37 E D -4.1789
38 A D 0.0000
39 K D -4.3309
40 K D -3.8666
41 Q D -3.0670
42 E D -2.9624
43 A D -1.9636
44 A D -1.6663
45 I D 0.0000
46 M D -1.1122
47 D D -2.4627
48 Y D -1.8624
49 N D -2.0206
50 R D -3.3564
51 D D -3.0229
52 I D 0.0000
53 E D -3.2321
54 E D -3.3682
55 I D 0.0000
56 M D -2.1242
57 K D -2.9137
58 C D -2.4538
59 I D 0.0000
60 R D -3.4756
61 N D -3.0558
62 L D 0.0000
63 E D -3.4525
64 D D -3.5231
65 I D -2.3630
66 R D -2.6948
67 K D -2.7167
68 T D -1.2597
69 L D -0.8133
70 P D -0.3036
71 S D -0.5143
72 G D -0.6391
73 C D -1.1858
74 H D -1.9517
75 N D -2.4436
76 T D -0.9769
77 P D -0.7362
78 S D -0.3630
79 I D 0.3722
80 E D -1.8395
81 K D -2.1345
82 P D -1.2832
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.5682 1.789 View CSV PDB
4.5 -1.6885 1.7895 View CSV PDB
5.0 -1.8391 1.7908 View CSV PDB
5.5 -1.9925 1.7939 View CSV PDB
6.0 -2.1186 1.7992 View CSV PDB
6.5 -2.1963 1.8053 View CSV PDB
7.0 -2.2223 1.8095 View CSV PDB
7.5 -2.2104 1.8116 View CSV PDB
8.0 -2.1765 1.8124 View CSV PDB
8.5 -2.1271 1.8126 View CSV PDB
9.0 -2.0609 1.8127 View CSV PDB