Project name: 26y

Chain sequence(s)	A: SAKDNLQEKINNLESKIKNNSSINSNYKNLLLEMIELEKKQLQLAGDSSYLLDLIDKSIDFIDNLLDKYS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1c11eb809a58b92/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:29)

• Minimal score value: -4.2833
• Maximal score value: 0.685
• Average score: -1.4896
• Total score value: -104.2696

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	-1.6365
2	A	A	-2.1574
3	K	A	-3.0427
4	D	A	-3.6178
5	N	A	-3.6387
6	L	A	0.0000
7	Q	A	-3.7979
8	E	A	-4.2833
9	K	A	-3.5993
10	I	A	0.0000
11	N	A	-3.5848
12	N	A	-3.3961
13	L	A	0.0000
14	E	A	-2.9344
15	S	A	-2.7309
16	K	A	-3.2181
17	I	A	0.0000
18	K	A	-3.2556
19	N	A	-2.8770
20	N	A	-2.1730
21	S	A	-1.4573
22	S	A	-0.8951
23	I	A	0.0000
24	N	A	-1.9164
25	S	A	-1.6933
26	N	A	-1.8154
27	Y	A	-0.9253
28	K	A	-1.8773
29	N	A	-2.0561
30	L	A	-0.7082
31	L	A	0.0000
32	L	A	-1.3598
33	E	A	-1.8798
34	M	A	-0.7404
35	I	A	0.0000
36	E	A	-2.0754
37	L	A	-0.4336
38	E	A	-1.0542
39	K	A	-1.9641
40	K	A	-1.8015
41	Q	A	-0.9523
42	L	A	0.0000
43	Q	A	-1.3933
44	L	A	0.1867
45	A	A	0.0000
46	G	A	-1.1508
47	D	A	-1.7522
48	S	A	-0.5766
49	S	A	-0.3425
50	Y	A	0.6850
51	L	A	0.1661
52	L	A	-0.7918
53	D	A	-1.5279
54	L	A	-0.5054
55	I	A	0.0000
56	D	A	-2.1543
57	K	A	-2.3077
58	S	A	-1.2084
59	I	A	0.0000
60	D	A	-1.8777
61	F	A	-0.3080
62	I	A	0.0000
63	D	A	-2.0544
64	N	A	-2.2135
65	L	A	-1.3112
66	L	A	0.0000
67	D	A	-2.8474
68	K	A	-2.7151
69	Y	A	-1.2766
70	S	A	-1.4436

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	-1.2742	2.3345
4.5	-1.4026	2.1156
5.0	-1.56	1.8698
5.5	-1.7188	1.6255
6.0	-1.8478	1.4057
6.5	-1.9259	1.2213
7.0	-1.9529	1.0643
7.5	-1.9426	0.9236
8.0	-1.909	0.7992
8.5	-1.8554	0.7066
9.0	-1.777	0.7177