Project name: 2JSB [mutate: LI14A, VL8A] [mutate: VI4A]

Chain sequence(s)	A: CVYTSLRSPGSIVRYRKC
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	VI4A
Energy difference between WT (input) and mutated protein (by FoldX)	0.144386 kcal/mol

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 A 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                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c3957443df147bd/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:32)

• Minimal score value: -1.8216
• Maximal score value: 2.3854
• Average score: 0.15
• Total score value: 2.6993

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
3	C	A	1.2152
4	I	A	2.3854	mutated: VI4A
5	Y	A	1.6758
6	T	A	0.2085
7	S	A	-0.2606
8	L	A	0.2204
9	R	A	-1.4924
10	S	A	-0.5295
11	P	A	-0.3648
12	G	A	-0.5516
13	S	A	0.0782
14	I	A	1.9479
15	V	A	1.4412
16	R	A	-1.3663
17	Y	A	0.6509
18	R	A	-1.8216
19	K	A	-1.3675
20	C	A	0.6301

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	-0.1353	3.4665
4.5	-0.1349	3.4665
5.0	-0.1339	3.4665
5.5	-0.1307	3.4665
6.0	-0.123	3.4665
6.5	-0.1082	3.4665
7.0	-0.0872	3.4665
7.5	-0.0628	3.4665
8.0	-0.0372	3.4664
8.5	-0.0114	3.4661
9.0	0.0139	3.4653