Project name: 5fff12bb28a6b18 [mutate: TP35A]

Chain sequence(s)	A: TFTNIGNGNQYNATDGPQNINQGGNQVTGGTFPGTVNF
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	TP35A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.22303 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7bf3c11946c0b2b/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)

• Minimal score value: -2.6831
• Maximal score value: 1.606
• Average score: -0.974
• Total score value: -37.0112

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	-0.5800
2	F	A	-0.0886
3	T	A	-0.3498
4	N	A	0.0000
5	I	A	1.1040
6	G	A	-0.1556
7	N	A	-1.3352
8	G	A	-1.2044
9	N	A	-1.5992
10	Q	A	-1.6594
11	Y	A	-0.9809
12	N	A	-1.5515
13	A	A	-1.2895
14	T	A	-1.4524
15	D	A	-2.2746
16	G	A	-1.7657
17	P	A	-1.4680
18	Q	A	-1.9931
19	N	A	-2.0161
20	I	A	-1.7350
21	N	A	-2.6593
22	Q	A	-1.8091
23	G	A	-1.6943
24	G	A	-1.9686
25	N	A	-2.5956
26	Q	A	-2.6831
27	V	A	-1.4534
28	T	A	-1.3164
29	G	A	-1.0302
30	G	A	-0.6394
31	T	A	-0.2646
32	F	A	0.7923
33	P	A	0.0928
34	G	A	-0.1798
35	P	A	0.0947	mutated: TP35A
36	V	A	0.7732
37	N	A	0.3186
38	F	A	1.6060

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	0.616	4.557
4.5	0.5934	4.557
5.0	0.5684	4.557
5.5	0.5424	4.557
6.0	0.5161	4.557
6.5	0.4898	4.557
7.0	0.4636	4.557
7.5	0.4378	4.557
8.0	0.4135	4.557
8.5	0.3927	4.557
9.0	0.3783	4.557