Project name: CRH_WT [mutate: HN13P]

Status: done

Started: 2026-06-01 19:17:35
Chain sequence(s) P: EEPPISLDLTFHLLREVLEMARAEQLAQQAHSN
input PDB
Selected Chain(s) P
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues HN13P
Energy difference between WT (input) and mutated protein (by FoldX) 0.214015 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 P chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                                       (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3df04bc7fb2e83e/tmp/folded.pdb                (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)
Show buried residues
Minimal score value
-2.2036
Maximal score value
1.9539
Average score
-0.3374
Total score value
-11.1358
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
2 E P -2.1571
3 E P -2.2036
4 P P -0.6335
5 P P 0.0377
6 I P 1.7360
7 S P 0.4080
8 L P 1.2043
9 D P -1.2482
10 L P 0.4312
11 T P 0.4299
12 F P 1.9539
13 N P 0.3327 mutated: HN13P
14 L P 1.6109
15 L P 0.7245
16 R P -2.0982
17 E P -2.0013
18 V P 0.7825
19 L P 0.5088
20 E P -1.5050
21 M P 0.8152
22 A P -0.1153
23 R P -1.8285
24 A P -0.4772
25 E P -2.0275
26 Q P -1.2905
27 L P 1.0368
28 A P -0.1207
29 Q P -1.3139
30 Q P -0.7414
31 A P -0.4309
32 H P -1.0230
33 S P -0.6251
34 N P -1.3073
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.1066 4.2705 View CSV PDB
4.5 0.0415 4.2705 View CSV PDB
5.0 -0.0496 4.2705 View CSV PDB
5.5 -0.152 4.2705 View CSV PDB
6.0 -0.2493 4.2705 View CSV PDB
6.5 -0.3284 4.2705 View CSV PDB
7.0 -0.3828 4.2705 View CSV PDB
7.5 -0.4167 4.2705 View CSV PDB
8.0 -0.439 4.2705 View CSV PDB
8.5 -0.4553 4.2705 View CSV PDB
9.0 -0.4664 4.2705 View CSV PDB