Project name: 757a808d2ea73e

Chain sequence(s)	A: SVAEIAAAAAREVAATLSPELRRMAFEIAAEDAEWLGLHELAARLRELQEEF
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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/757a808d2ea73e/tmp/folded.pdb                 (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -3.1566
• Maximal score value: 1.7382
• Average score: -0.7377
• Total score value: -38.3596

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	0.3698
2	V	A	1.7382
3	A	A	0.0000
4	E	A	-0.6761
5	I	A	1.5955
6	A	A	0.6475
7	A	A	0.0000
8	A	A	-0.3906
9	A	A	-0.2452
10	A	A	-0.5966
11	R	A	-1.3913
12	E	A	-1.5338
13	V	A	0.5591
14	A	A	0.0000
15	A	A	-0.0912
16	T	A	0.1602
17	L	A	0.0329
18	S	A	-0.6219
19	P	A	-0.9969
20	E	A	-1.8290
21	L	A	-0.5408
22	R	A	-0.8023
23	R	A	-1.8755
24	M	A	-0.0459
25	A	A	0.2071
26	F	A	0.0000
27	E	A	-0.5792
28	I	A	0.5974
29	A	A	-0.3943
30	A	A	0.0000
31	E	A	-2.3100
32	D	A	-1.7336
33	A	A	0.0000
34	E	A	-2.2941
35	W	A	-0.1785
36	L	A	0.5447
37	G	A	-0.5468
38	L	A	-0.2696
39	H	A	-1.8446
40	E	A	-2.2007
41	L	A	-1.4293
42	A	A	0.0000
43	A	A	-1.8494
44	R	A	-2.5938
45	L	A	0.0000
46	R	A	-2.9049
47	E	A	-2.9928
48	L	A	0.0000
49	Q	A	-2.6375
50	E	A	-3.1566
51	E	A	-2.4214
52	F	A	-0.8378

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	0.0363	3.5977
4.5	-0.1349	3.3983
5.0	-0.3702	3.0782
5.5	-0.6312	2.6796
6.0	-0.8774	2.2601
6.5	-1.0762	1.9577
7.0	-1.2103	1.8722
7.5	-1.2883	1.836
8.0	-1.3334	1.8231
8.5	-1.3634	1.8189
9.0	-1.3858	1.8175