Project name: 343fc25a558f57

Chain sequence(s)	A: MVQIVYKGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/343fc25a558f57/tmp/folded.pdb                 (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -3.2563
• Maximal score value: 3.0361
• Average score: -0.4067
• Total score value: -21.1466

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	M	A	1.8374
2	V	A	2.4598
3	Q	A	1.5712
4	I	A	3.0361
5	V	A	2.7153
6	Y	A	1.5480
7	K	A	-0.7590
8	G	A	-1.3133
9	G	A	-1.8875
10	H	A	-2.4759
11	H	A	-2.5977
12	H	A	-3.1369
13	H	A	-3.2563
14	H	A	-2.9521
15	H	A	-2.3364
16	E	A	-2.3510
17	N	A	-1.9724
18	L	A	-0.7605
19	Y	A	0.2961
20	F	A	0.4286
21	Q	A	-1.2451
22	H	A	-1.0329
23	A	A	-0.3102
24	E	A	-1.4460
25	G	A	-1.0759
26	T	A	-0.5472
27	F	A	0.3517
28	T	A	-0.2154
29	S	A	-0.4114
30	D	A	-0.9363
31	V	A	0.5822
32	S	A	-0.0198
33	S	A	-0.3010
34	Y	A	0.6820
35	L	A	0.3449
36	E	A	-1.7193
37	G	A	-1.0166
38	Q	A	-1.3477
39	A	A	-0.9053
40	A	A	-0.5118
41	K	A	-1.5076
42	E	A	-0.9320
43	F	A	1.9319
44	I	A	2.3587
45	A	A	1.2484
46	W	A	1.5524
47	L	A	1.4352
48	V	A	1.2620
49	R	A	-0.8755
50	G	A	-1.0821
51	R	A	-1.9655
52	G	A	-1.5849

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	-0.0529	5.4246
4.5	-0.1353	5.2836
5.0	-0.2351	5.0926
5.5	-0.3156	4.8914
6.0	-0.3568	4.7276
6.5	-0.3656	4.6519
7.0	-0.3551	4.6837
7.5	-0.3346	4.7914
8.0	-0.3103	4.9342
8.5	-0.2835	5.0896
9.0	-0.2525	5.2485