Project name: b9896cfe19450c9

Chain sequence(s)	A: HMKKEWVEKIRSSVLTNADFAGMSDEELDRWIVSETERLLADEQLTIGEKAELVDQVYSSIR
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b9896cfe19450c9/tmp/folded.pdb                (00:02:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)

• Minimal score value: -4.1287
• Maximal score value: 1.0413
• Average score: -1.6157
• Total score value: -100.1741

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	H	A	-2.0594
2	M	A	-1.9162
3	K	A	-3.3039
4	K	A	-3.9923
5	E	A	-4.0365
6	W	A	-2.7740
7	V	A	0.0000
8	E	A	-3.8901
9	K	A	-2.9643
10	I	A	0.0000
11	R	A	-1.7840
12	S	A	-1.2865
13	S	A	-0.9783
14	V	A	0.0000
15	L	A	0.0433
16	T	A	-0.7397
17	N	A	-1.3735
18	A	A	-1.1035
19	D	A	-1.7055
20	F	A	-0.3034
21	A	A	-0.1786
22	G	A	-0.9662
23	M	A	-1.4832
24	S	A	-2.4173
25	D	A	-3.4628
26	E	A	-4.1287
27	E	A	-3.7649
28	L	A	0.0000
29	D	A	-3.1948
30	R	A	-3.1205
31	W	A	-1.9079
32	I	A	0.0000
33	V	A	-1.2019
34	S	A	-1.4097
35	E	A	0.0000
36	T	A	0.0000
37	E	A	-2.8348
38	R	A	-2.8475
39	L	A	-1.7380
40	L	A	0.0000
41	A	A	-2.3665
42	D	A	-2.8368
43	E	A	-2.5157
44	Q	A	-1.8289
45	L	A	-1.0379
46	T	A	0.1095
47	I	A	1.0413
48	G	A	-0.4071
49	E	A	-1.4841
50	K	A	-1.4049
51	A	A	-1.3215
52	E	A	-2.8825
53	L	A	0.0000
54	V	A	-2.1316
55	D	A	-2.8191
56	Q	A	-2.6552
57	V	A	0.0000
58	Y	A	-1.6042
59	S	A	-1.4199
60	S	A	-1.3243
61	I	A	-0.7356
62	R	A	-1.7245

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	-1.3505	2.4715
4.5	-1.5324	2.3358
5.0	-1.761	2.2445
5.5	-2.0015	2.1469
6.0	-2.2219	2.0655
6.5	-2.3957	2.0215
7.0	-2.5102	2.0221
7.5	-2.5762	2.0555
8.0	-2.6122	2.1047
8.5	-2.6251	2.1598
9.0	-2.612	2.2164