Project name: 3cc8b1076fab968

Chain sequence(s)	A: HMGTDIAADGITVSAKNGLLIIESEKPATVRAYNIDGTFRTITVAAGTSTVRLPVGFYIINGSKII
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3cc8b1076fab968/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)

• Minimal score value: -3.3506
• Maximal score value: 1.8187
• Average score: -0.6444
• Total score value: -42.5282

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	-0.6081
2	M	A	0.0978
3	G	A	-0.4721
4	T	A	-0.8795
5	D	A	-1.6341
6	I	A	-1.1614
7	A	A	-1.0143
8	A	A	-1.1131
9	D	A	-2.2622
10	G	A	-2.0812
11	I	A	-1.8657
12	T	A	-1.3362
13	V	A	0.0000
14	S	A	-0.7060
15	A	A	-0.8547
16	K	A	-2.5284
17	N	A	-2.4200
18	G	A	-1.4687
19	L	A	-1.4941
20	L	A	0.0000
21	I	A	-0.6225
22	I	A	0.0000
23	E	A	-2.0869
24	S	A	0.0000
25	E	A	-3.3506
26	K	A	-3.1447
27	P	A	-1.5961
28	A	A	-1.2411
29	T	A	-0.6194
30	V	A	0.0000
31	R	A	-1.2796
32	A	A	0.0000
33	Y	A	0.1462
34	N	A	0.9036
35	I	A	1.4623
36	D	A	-0.9256
37	G	A	-0.3909
38	T	A	-0.2781
39	F	A	0.1590
40	R	A	-0.8919
41	T	A	-0.7761
42	I	A	0.0000
43	T	A	-0.4101
44	V	A	0.0000
45	A	A	-1.0327
46	A	A	-1.8390
47	G	A	-1.6177
48	T	A	-0.9916
49	S	A	-0.3886
50	T	A	-0.5458
51	V	A	-0.4884
52	R	A	-1.7210
53	L	A	-0.2572
54	P	A	0.4365
55	V	A	1.7456
56	G	A	1.3727
57	F	A	1.3486
58	Y	A	1.5777
59	I	A	0.3026
60	I	A	0.0000
61	N	A	-1.1186
62	G	A	-1.0235
63	S	A	-0.8866
64	K	A	-0.8601
65	I	A	0.3847
66	I	A	1.8187

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	-0.1847	3.2261
4.5	-0.2527	3.0193
5.0	-0.3307	2.8105
5.5	-0.4024	2.6015
6.0	-0.4537	2.476
6.5	-0.479	2.5462
7.0	-0.481	2.6488
7.5	-0.4659	2.7694
8.0	-0.438	2.8973
8.5	-0.3986	3.0273
9.0	-0.3499	3.157