Project name: 38i

Chain sequence(s)	A: GLSSELTQLQAEIQILSLLMANPQGLSFSQLQSQLPFKKTTLSAALSALEAKKFIFFDSASSVWKSSFPA
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c109d54f530e98/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)

• Minimal score value: -2.6105
• Maximal score value: 1.6404
• Average score: -0.2786
• Total score value: -19.5046

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	G	A	-0.1423
2	L	A	0.7504
3	S	A	0.1728
4	S	A	-0.5398
5	E	A	-0.9376
6	L	A	0.6478
7	T	A	0.1183
8	Q	A	-0.2149
9	L	A	0.9701
10	Q	A	0.2654
11	A	A	0.0000
12	E	A	0.0000
13	I	A	1.6404
14	Q	A	0.5607
15	I	A	0.0000
16	L	A	1.0540
17	S	A	0.8140
18	L	A	0.5182
19	L	A	0.0000
20	M	A	1.0905
21	A	A	0.3078
22	N	A	-0.3426
23	P	A	-0.5848
24	Q	A	-1.3152
25	G	A	0.0000
26	L	A	0.0000
27	S	A	-0.1319
28	F	A	-0.1667
29	S	A	-0.8888
30	Q	A	-1.2435
31	L	A	0.0000
32	Q	A	-1.7692
33	S	A	-1.2637
34	Q	A	-1.6300
35	L	A	0.0000
36	P	A	-1.1194
37	F	A	-1.6311
38	K	A	-2.5996
39	K	A	-2.6105
40	T	A	-1.4410
41	T	A	-1.4236
42	L	A	0.0000
43	S	A	-0.8403
44	A	A	-0.6087
45	A	A	0.0000
46	L	A	0.0000
47	S	A	-0.8373
48	A	A	-0.8531
49	L	A	0.0000
50	E	A	-1.4995
51	A	A	-1.4623
52	K	A	-2.1900
53	K	A	-2.0259
54	F	A	-0.1837
55	I	A	0.0000
56	F	A	0.7363
57	F	A	1.0616
58	D	A	0.0695
59	S	A	-0.0947
60	A	A	-0.2042
61	S	A	-0.4235
62	S	A	-0.1569
63	V	A	0.0526
64	W	A	0.2150
65	K	A	0.2410
66	S	A	0.5291
67	S	A	0.5689
68	F	A	1.0398
69	P	A	0.3577
70	A	A	0.0898

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	-0.0406	3.5233
4.5	-0.0679	3.5233
5.0	-0.1018	3.5233
5.5	-0.1296	3.5233
6.0	-0.1347	3.5233
6.5	-0.1061	3.5405
7.0	-0.0463	3.5981
7.5	0.0337	3.6629
8.0	0.124	3.7303
8.5	0.2191	3.7984
9.0	0.3162	3.8662