Project name: 5fff12bb28a6b18

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

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5fff12bb28a6b18/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -2.6877
• Maximal score value: 1.5832
• Average score: -0.9844
• Total score value: -37.4081

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	-0.5796
2	F	A	-0.0870
3	T	A	-0.3505
4	N	A	0.0000
5	I	A	1.1046
6	G	A	-0.1550
7	N	A	-1.3340
8	G	A	-1.2023
9	N	A	-1.5946
10	Q	A	-1.6567
11	Y	A	-0.9779
12	N	A	-1.5510
13	A	A	-1.2916
14	T	A	-1.4526
15	D	A	-2.2750
16	G	A	-1.7693
17	P	A	-1.4754
18	Q	A	-2.0071
19	N	A	-2.0397
20	I	A	-1.7435
21	N	A	-2.6632
22	Q	A	-1.8089
23	G	A	-1.6931
24	G	A	-1.9677
25	N	A	-2.5945
26	Q	A	-2.6877
27	V	A	-1.4601
28	T	A	-1.3265
29	G	A	-1.0391
30	G	A	-0.6438
31	T	A	-0.2814
32	F	A	0.7543
33	P	A	0.0472
34	G	A	-0.2543
35	T	A	0.1373
36	V	A	0.6593
37	N	A	0.2691
38	F	A	1.5832

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	0.4966	4.3432
4.5	0.4742	4.3432
5.0	0.4492	4.3432
5.5	0.4232	4.3432
6.0	0.397	4.3432
6.5	0.3706	4.3432
7.0	0.3444	4.3432
7.5	0.3187	4.3432
8.0	0.2942	4.3432
8.5	0.2732	4.3432
9.0	0.2585	4.3432