Project name: 95670156e900fd4

Chain sequence(s)	A: MVQTIVFQGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/95670156e900fd4/tmp/folded.pdb                (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)

• Minimal score value: -3.196
• Maximal score value: 3.126
• Average score: -0.2406
• Total score value: -12.7524

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	1.5789
2	V	A	1.9440
3	Q	A	0.7214
4	T	A	1.7468
5	I	A	3.1260
6	V	A	3.0889
7	F	A	2.5788
8	Q	A	0.0618
9	G	A	-0.8884
10	G	A	-1.7017
11	H	A	-2.4503
12	H	A	-2.6355
13	H	A	-2.7996
14	H	A	-3.0454
15	H	A	-3.1960
16	H	A	-2.9353
17	E	A	-2.5511
18	N	A	-0.8907
19	L	A	1.4022
20	Y	A	1.8880
21	F	A	2.0527
22	Q	A	-0.5327
23	H	A	-1.2805
24	A	A	-1.2333
25	E	A	-2.1742
26	G	A	-1.2328
27	T	A	-0.1592
28	F	A	0.9321
29	T	A	-0.0693
30	S	A	-0.4648
31	D	A	-0.7543
32	V	A	0.7116
33	S	A	0.0564
34	S	A	-0.4088
35	Y	A	0.8205
36	L	A	0.6595
37	E	A	-1.6418
38	G	A	-1.1121
39	Q	A	-1.3637
40	A	A	-0.8398
41	A	A	-0.6102
42	K	A	-1.6141
43	E	A	-0.9249
44	F	A	1.9100
45	I	A	2.3326
46	A	A	1.1759
47	W	A	1.4450
48	L	A	1.2216
49	V	A	1.1605
50	R	A	-0.9443
51	G	A	-1.1950
52	R	A	-2.0664
53	G	A	-1.6514

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	0.2581	5.4077
4.5	0.1649	5.3363
5.0	0.0474	5.3363
5.5	-0.0618	5.3363
6.0	-0.1269	5.3363
6.5	-0.1349	5.3363
7.0	-0.1105	5.3363
7.5	-0.0858	5.3363
8.0	-0.0694	5.3363
8.5	-0.0557	5.3363
9.0	-0.0384	5.3363