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

Status: done

Started: 2026-02-24 21:33:50
Chain sequence(s) C: DARRKAEMLQNEAKTLLAQAISLLQLLKDLERKYEDNQRYLEDKAQELARLEGEVRSLLKDISQKVAVYSTCR
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 NI37C
Energy difference between WT (input) and mutated protein (by FoldX) -1.94042 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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:03:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/555c2826f8b7ef7/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:34)
Show buried residues
Minimal score value
-4.4023
Maximal score value
1.2594
Average score
-1.5314
Total score value
-361.4013
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 -2.4691
9 Q B -2.0551
10 Y B -1.6093
11 E B -2.8894
12 G B -1.9570
13 L B -1.0239
14 R B -2.7401
15 G B -2.7671
16 Q B -2.3344
17 D B -2.3413
18 L B -2.3879
19 G B -1.3807
20 Q B -1.7745
21 A B 0.0000
22 V B 0.0000
23 L B -0.0398
24 D B -1.1439
25 A B 0.0000
26 G B -1.0081
27 H B -1.3083
28 S B -1.4292
29 V B 0.0000
30 S B -1.3339
31 T B -1.4032
32 L B 0.0000
33 E B -2.3534
34 K B -2.3812
35 T B -1.0861
36 L B 0.0000
37 P B -1.3264
38 Q B -1.1771
39 L B 0.0000
40 L B 0.0081
41 A B -0.0296
42 K B -0.3487
43 L B 0.0000
44 S B -0.2604
45 I B 0.7420
46 L B 0.0000
47 E B -2.0937
48 N B -1.4608
49 R B -0.8680
50 G B -0.4489
51 V B 0.9511
52 H B -0.1276
53 N B -0.6555
54 A B 0.0000
55 S B 0.2784
56 L B 1.2594
57 A B 0.2819
58 L B 0.0000
59 S B 0.1383
60 A B -0.0372
61 S B -0.6996
62 I B 0.0000
63 G B -1.8687
64 R B -2.3554
65 V B 0.0000
66 R B -2.7847
67 E B -3.2025
68 L B 0.0000
69 C B 0.0000
70 A B -1.9482
71 Q B -2.1995
72 A B 0.0000
73 R B -2.3416
74 G B -1.6527
75 A B -1.7482
76 A B -1.4577
77 S B -1.6384
78 K B -2.2341
79 V B 0.0000
80 K B -1.2777
81 V B 0.6642
1 D C -2.8245
2 A C -2.2936
3 R C -3.3136
4 R C -3.4385
5 K C -2.7313
6 A C 0.0000
7 E C -2.4653
8 M C -1.5701
9 L C 0.0000
10 Q C -2.1643
11 N C -2.4623
12 E C -1.9679
13 A C 0.0000
14 K C -2.3364
15 T C -1.3333
16 L C -0.7096
17 L C -0.6463
18 A C -0.0884
19 Q C -0.3931
20 A C 0.0000
21 I C 1.0465
22 S C 0.2135
23 L C -0.0636
24 L C -0.1179
25 Q C -0.7630
26 L C -0.6649
27 L C 0.0000
28 K C -2.1586
29 D C -2.3594
30 L C 0.0000
31 E C -2.8137
32 R C -4.0726
33 K C -3.8391
34 Y C 0.0000
35 E C -4.2614
36 D C -4.1393
37 I C -2.9412 mutated: NI37C
38 Q C -2.9137
39 R C -3.4822
40 Y C -2.0159
41 L C 0.0000
42 E C -2.8017
43 D C -2.5294
44 K C -2.1209
45 A C -1.7198
46 Q C -2.4043
47 E C -2.4280
48 L C 0.0000
49 A C -1.8951
50 R C -2.7915
51 L C -1.9273
52 E C -2.2606
53 G C -2.2230
54 E C -2.6634
55 V C 0.0000
56 R C -2.7977
57 S C -2.2459
58 L C 0.0000
59 L C -2.5469
60 K C -3.1212
61 D C -2.8312
62 I C 0.0000
63 S C -2.1493
64 Q C -2.1080
65 K C -1.5801
66 V C 0.0000
67 A C -0.5500
68 V C -0.0540
69 Y C -0.6178
70 S C -0.8445
71 T C -0.5594
72 C C -0.8940
73 R C -2.0653
1 D D -1.3005
2 T D -0.2938
3 V D 0.6604
4 D D -0.6793
5 L D -0.7374
6 N D -1.9293
7 K D -1.8423
8 L D 0.0000
9 N D -3.0704
10 E D -3.3369
11 I D 0.0000
12 E D -2.4493
13 G D -2.3091
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 -2.5351
22 M D -1.9485
23 K D -2.3862
24 V D -0.0619
25 S D -1.0171
26 D D -1.8879
27 L D 0.0000
28 D D -3.5289
29 R D -3.8641
30 K D -3.4440
31 V D 0.0000
32 S D -3.2164
33 D D -4.2975
34 L D 0.0000
35 E D -3.6704
36 N D -4.1965
37 E D -4.3333
38 A D 0.0000
39 K D -4.4023
40 K D -3.9585
41 Q D -3.1245
42 E D -2.9972
43 A D -2.0102
44 A D -1.7008
45 I D 0.0000
46 M D -1.1284
47 D D -2.4731
48 Y D -1.8650
49 N D -2.0180
50 R D -3.3565
51 D D -3.0257
52 I D 0.0000
53 E D -3.2373
54 E D -3.3793
55 I D 0.0000
56 M D -2.1328
57 K D -2.9293
58 C D -2.4614
59 I D 0.0000
60 R D -3.4808
61 N D -3.0591
62 L D 0.0000
63 E D -3.4573
64 D D -3.5230
65 I D -2.3630
66 R D -2.6949
67 K D -2.7168
68 T D -1.2600
69 L D -0.8153
70 P D -0.3070
71 S D -0.5180
72 G D -0.4639
73 C D -0.8835
74 H D -1.6878
75 N D -2.1334
76 T D -0.9772
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 -1.57 1.7074 View CSV PDB
4.5 -1.6875 1.7095 View CSV PDB
5.0 -1.8342 1.7148 View CSV PDB
5.5 -1.9824 1.725 View CSV PDB
6.0 -2.1033 1.7381 View CSV PDB
6.5 -2.1764 1.7488 View CSV PDB
7.0 -2.1993 1.7545 View CSV PDB
7.5 -2.186 1.7568 View CSV PDB
8.0 -2.1523 1.7576 View CSV PDB
8.5 -2.104 1.7578 View CSV PDB
9.0 -2.0393 1.7579 View CSV PDB