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

Status: done

Started: 2026-02-24 21:41:25
Chain sequence(s) C: DARRKAEMLQNEAKTLLAQAISLLQLLKDLERKYEDIQRYLEDKAQELARLEGEVRSLLKDISQKVAVYSTCR
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 GA53C
Energy difference between WT (input) and mutated protein (by FoldX) -0.620898 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                                                       (00:03:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/528219066160f3/tmp/folded.pdb                 (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:00)
Show buried residues
Minimal score value
-4.4366
Maximal score value
1.2871
Average score
-1.5144
Total score value
-357.4091
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 -2.3757
19 G B -1.3688
20 Q B -1.7589
21 A B 0.0000
22 V B 0.0000
23 L B -0.0081
24 D B -1.1186
25 A B 0.0000
26 G B -0.9958
27 H B -1.2977
28 S B -1.4230
29 V B 0.0000
30 S B -1.3328
31 T B -1.4032
32 L B 0.0000
33 E B -2.3533
34 K B -2.3820
35 T B -1.0880
36 L B 0.0000
37 P B -1.3288
38 Q B -1.1818
39 L B 0.0000
40 L B 0.0070
41 A B -0.0266
42 K B -0.3445
43 L B 0.0000
44 S B -0.2720
45 I B 0.7205
46 L B 0.0000
47 E B -2.1330
48 N B -1.5279
49 R B -0.9848
50 G B -0.4673
51 V B 0.9706
52 H B -0.0630
53 N B -0.6114
54 A B 0.0000
55 S B 0.2865
56 L B 1.2871
57 A B 0.2990
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 -2.7847
67 E B -3.2025
68 L B 0.0000
69 C B 0.0000
70 A B -1.9481
71 Q B -2.1992
72 A B 0.0000
73 R B -2.3416
74 G B -1.6533
75 A B -1.7477
76 A B -1.4572
77 S B -1.6388
78 K B -2.2342
79 V B 0.0000
80 K B -1.2777
81 V B 0.6642
1 D C -2.8245
2 A C -2.2924
3 R C -3.3087
4 R C -3.4355
5 K C -2.7281
6 A C 0.0000
7 E C -2.4560
8 M C -1.5635
9 L C 0.0000
10 Q C -2.1562
11 N C -2.4586
12 E C -1.9662
13 A C 0.0000
14 K C -2.3362
15 T C -1.3334
16 L C -0.7097
17 L C -0.6463
18 A C -0.0884
19 Q C -0.3931
20 A C 0.0000
21 I C 1.0461
22 S C 0.2145
23 L C -0.0624
24 L C -0.1163
25 Q C -0.7626
26 L C -0.6661
27 L C 0.0000
28 K C -2.1599
29 D C -2.3658
30 L C 0.0000
31 E C -2.8748
32 R C -4.1473
33 K C -3.9430
34 Y C 0.0000
35 E C -4.4366
36 D C -4.3412
37 I C 0.0000
38 Q C -3.2616
39 R C -3.6904
40 Y C -2.1781
41 L C 0.0000
42 E C -2.8881
43 D C -2.5844
44 K C -2.1416
45 A C -1.7169
46 Q C -2.4030
47 E C -2.4259
48 L C 0.0000
49 A C -1.7796
50 R C -2.6250
51 L C -1.7638
52 E C -2.0276
53 A C -1.7486 mutated: GA53C
54 E C -2.4055
55 V C 0.0000
56 R C -2.6284
57 S C -2.1180
58 L C 0.0000
59 L C -2.4939
60 K C -3.1182
61 D C -2.8345
62 I C 0.0000
63 S C -2.1491
64 Q C -2.1077
65 K C -1.5782
66 V C 0.0000
67 A C -0.5495
68 V C -0.0529
69 Y C -0.6170
70 S C -0.8440
71 T C -0.5591
72 C C -0.8940
73 R C -2.0653
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 -2.4496
13 G D -2.3095
14 T D -2.1617
15 L D 0.0000
16 N D -2.4323
17 K D -3.3484
18 A D 0.0000
19 K D -2.5864
20 D D -3.2247
21 E D -2.5306
22 M D -1.9467
23 K D -2.3846
24 V D -0.0603
25 S D -1.0167
26 D D -1.8874
27 L D 0.0000
28 D D -3.5289
29 R D -3.8642
30 K D -3.4440
31 V D 0.0000
32 S D -3.2003
33 D D -4.2675
34 L D 0.0000
35 E D -3.6254
36 N D -4.1290
37 E D -4.1970
38 A D 0.0000
39 K D -4.3363
40 K D -3.8746
41 Q D -3.0739
42 E D -2.9716
43 A D -1.9693
44 A D -1.6685
45 I D 0.0000
46 M D -1.1134
47 D D -2.4631
48 Y D -1.8628
49 N D -2.0197
50 R D -3.3575
51 D D -3.0263
52 I D 0.0000
53 E D -3.2385
54 E D -3.3798
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 -3.4539
64 D D -3.5230
65 I D -2.3630
66 R D -2.6951
67 K D -2.7168
68 T D -1.2600
69 L D -0.8146
70 P D -0.3064
71 S D -0.5173
72 G D -0.4635
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 -1.5657 1.7897 View CSV PDB
4.5 -1.6827 1.7901 View CSV PDB
5.0 -1.8282 1.7911 View CSV PDB
5.5 -1.9749 1.7938 View CSV PDB
6.0 -2.0942 1.7988 View CSV PDB
6.5 -2.1659 1.8048 View CSV PDB
7.0 -2.1876 1.8095 View CSV PDB
7.5 -2.1733 1.8118 View CSV PDB
8.0 -2.1385 1.8128 View CSV PDB
8.5 -2.089 1.8131 View CSV PDB
9.0 -2.0231 1.8132 View CSV PDB