Project name: 2JSB [mutate: LI14A, VL8A] [mutate: VI4A] [mutate: IA4A]

Chain sequence(s)	A: CIYTSLRSPGSIVRYRKC
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	IA4A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.0277984 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                                                       (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa96f9e7f96896b/tmp/folded.pdb                (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:31)

• Minimal score value: -1.8284
• Maximal score value: 1.9453
• Average score: -0.0021
• Total score value: -0.038

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	0.8563
4	A	A	0.4313	mutated: IA4A
5	Y	A	1.3229
6	T	A	0.2165
7	S	A	-0.2587
8	L	A	0.2126
9	R	A	-1.4939
10	S	A	-0.5309
11	P	A	-0.3651
12	G	A	-0.5516
13	S	A	0.0782
14	I	A	1.9453
15	V	A	1.4264
16	R	A	-1.3686
17	Y	A	0.6509
18	R	A	-1.8284
19	K	A	-1.4044
20	C	A	0.6232

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	-0.3105	2.2973
4.5	-0.3101	2.2973
5.0	-0.309	2.2973
5.5	-0.3059	2.2973
6.0	-0.298	2.2973
6.5	-0.2829	2.2973
7.0	-0.2613	2.2973
7.5	-0.2363	2.2973
8.0	-0.2099	2.2973
8.5	-0.1832	2.2973
9.0	-0.1571	2.2973