Project name: 8a60dd0e6843b8a [mutate: RP10A, GP9A]

Chain sequence(s)	A: TEGRAEDNGRVYQSQGDQHITEH
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	GP9A,RP10A
Energy difference between WT (input) and mutated protein (by FoldX)	4.24314 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:00:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b58027219b0ca6/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)

• Minimal score value: -3.8937
• Maximal score value: 1.2716
• Average score: -1.8798
• Total score value: -43.2345

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	T	A	-2.4361
2	E	A	-3.3719
3	G	A	-2.8551
4	R	A	-3.3500
5	A	A	-2.4440
6	E	A	-2.7363
7	D	A	-3.8937
8	N	A	-2.8370
9	P	A	-1.1408	mutated: GP9A
10	P	A	-0.9299	mutated: RP10A
11	V	A	1.2716
12	Y	A	0.8350
13	Q	A	-0.4727
14	S	A	-0.8921
15	Q	A	-2.1623
16	G	A	-2.1983
17	D	A	-2.0244
18	Q	A	-2.4235
19	H	A	-2.8435
20	I	A	0.0000
21	T	A	-1.2949
22	E	A	-2.6135
23	H	A	-2.4211

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	-0.9478	2.8819
4.5	-1.0951	2.7769
5.0	-1.2913	2.634
5.5	-1.4999	2.4725
6.0	-1.6851	2.3104
6.5	-1.8265	2.1629
7.0	-1.9329	2.0411
7.5	-2.0282	1.943
8.0	-2.1235	1.8595
8.5	-2.2145	1.7864
9.0	-2.2919	1.7255