Project name: 7132d7db4edc6bb

Chain sequence(s)	A: SASIGRVRELCAQARGAAS; C: RDIEEIMKCIRNLEDIRKT; B: GEVRSLLKDISQKVAVYST
Selected Chain(s)	A,B,C
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]                                                (00:00:01)
[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 all 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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7132d7db4edc6bb/tmp/folded.pdb                (00:04:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:47)

• Minimal score value: -2.8748
• Maximal score value: 2.1499
• Average score: -0.2136
• Total score value: -12.1744

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	S	A	-1.4439
2	A	A	-1.3600
3	S	A	-1.0459
4	I	A	-0.3795
5	G	A	0.0000
6	R	A	-1.7309
7	V	A	0.1345
8	R	A	0.0000
9	E	A	-1.3003
10	L	A	0.0304
11	C	A	-0.2643
12	A	A	0.0000
13	Q	A	-1.3382
14	A	A	-0.5151
15	R	A	-0.7072
16	G	A	-1.3171
17	A	A	-0.5295
18	A	A	-0.3201
19	S	A	-1.2517
1	G	B	-1.3622
2	E	B	-1.2969
3	V	B	0.9647
4	R	B	-0.1351
5	S	B	0.0000
6	L	B	2.1499
7	L	B	1.7850
8	K	B	0.0000
9	D	B	1.3238
10	I	B	1.7432
11	S	B	1.5682
12	Q	B	0.0000
13	K	B	0.5984
14	V	B	1.7602
15	A	B	0.0000
16	V	B	1.2448
17	Y	B	1.6814
18	S	B	0.4273
19	T	B	0.2442
1	R	C	-2.7294
2	D	C	-1.8344
3	I	C	0.5887
4	E	C	-1.0457
5	E	C	0.0000
6	I	C	1.0450
7	M	C	0.8279
8	K	C	0.0000
9	C	C	1.0096
10	I	C	1.0138
11	R	C	-0.4755
12	N	C	0.0000
13	L	C	0.0051
14	E	C	-2.3155
15	D	C	0.0000
16	I	C	-0.6932
17	R	C	-2.8558
18	K	C	-2.8748
19	T	C	-1.1983

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	-0.3883	2.5366
4.5	-0.4749	2.4215
5.0	-0.5832	2.2853
5.5	-0.6966	2.1482
6.0	-0.7959	2.0294
6.5	-0.8626	1.9753
7.0	-0.8907	2.0114
7.5	-0.8901	2.0587
8.0	-0.8733	2.111
8.5	-0.8459	2.1673
9.0	-0.8099	2.2295