Project name: 6f9e24f79a3386

Chain sequence(s)	A: HMKNLTEEELSEILDKIIEDNLDKIEQDGMRSISSLMGLAMKQVRGQVSGNLVNNLLVEKIKK
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                                          (00:04:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f9e24f79a3386/tmp/folded.pdb                 (00:04:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:36)

• Minimal score value: -3.5807
• Maximal score value: 0.0
• Average score: -1.6866
• Total score value: -106.2586

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	-1.0969
2	M	A	-0.8720
3	K	A	-2.1266
4	N	A	-2.4706
5	L	A	-1.7630
6	T	A	-2.1430
7	E	A	-3.0734
8	E	A	-3.3442
9	E	A	-2.5428
10	L	A	0.0000
11	S	A	-2.6045
12	E	A	-3.2729
13	I	A	-2.0542
14	L	A	0.0000
15	D	A	-2.9641
16	K	A	-3.5807
17	I	A	0.0000
18	I	A	-2.0260
19	E	A	-3.1718
20	D	A	-3.1313
21	N	A	-1.9824
22	L	A	-1.1535
23	D	A	-2.7757
24	K	A	-2.3861
25	I	A	-2.0421
26	E	A	-2.8021
27	Q	A	-2.9476
28	D	A	-2.4483
29	G	A	-1.8920
30	M	A	-1.0688
31	R	A	-2.0537
32	S	A	0.0000
33	I	A	-0.3817
34	S	A	-0.5532
35	S	A	-0.4118
36	L	A	0.0000
37	M	A	-0.2236
38	G	A	-0.4255
39	L	A	-0.3691
40	A	A	0.0000
41	M	A	-1.5250
42	K	A	-2.6754
43	Q	A	-2.4094
44	V	A	0.0000
45	R	A	-2.9666
46	G	A	-2.0498
47	Q	A	-1.7301
48	V	A	-1.3420
49	S	A	-0.9728
50	G	A	-1.0766
51	N	A	-1.6882
52	L	A	-1.0279
53	V	A	0.0000
54	N	A	-1.5240
55	N	A	-1.9641
56	L	A	-1.6004
57	L	A	0.0000
58	V	A	-1.3734
59	E	A	-2.7790
60	K	A	-2.1902
61	I	A	-1.5082
62	K	A	-2.8245
63	K	A	-2.8758

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	-1.5901	1.1517
4.5	-1.7337	0.7467
5.0	-1.9194	0.2286
5.5	-2.1132	0.0
6.0	-2.2761	0.0
6.5	-2.3772	0.0
7.0	-2.4083	0.0
7.5	-2.3863	0.0
8.0	-2.3343	0.0
8.5	-2.2632	0.0
9.0	-2.1741	0.0