Project name: 132

Chain sequence(s)	A: SSTIAKVRQAAMMLAAGKTVAEVAAELNLSEPHLSKIFKKHVGMTPREYQIFRQQNPEIVTSEVMALLHA
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.         (00:00:01)
[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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c6dfff666206ba0/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -3.0836
• Maximal score value: 1.5377
• Average score: -0.8551
• Total score value: -59.8579

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	-0.2176
2	S	A	-0.3514
3	T	A	-0.2965
4	I	A	0.0105
5	A	A	-0.3374
6	K	A	-0.9961
7	V	A	0.0000
8	R	A	-0.6774
9	Q	A	-0.7925
10	A	A	0.0000
11	A	A	0.0000
12	M	A	-0.0106
13	M	A	-0.5588
14	L	A	0.0000
15	A	A	-0.1197
16	A	A	-0.5002
17	G	A	-0.8815
18	K	A	-1.1951
19	T	A	-1.0527
20	V	A	-1.2352
21	A	A	-1.0240
22	E	A	-1.8744
23	V	A	0.0000
24	A	A	0.0000
25	A	A	-1.6929
26	E	A	-2.3894
27	L	A	-1.6119
28	N	A	-2.0426
29	L	A	-1.3638
30	S	A	-1.4449
31	E	A	-2.1879
32	P	A	-1.7372
33	H	A	-1.9661
34	L	A	0.0000
35	S	A	-2.3499
36	K	A	-3.0836
37	I	A	0.0000
38	F	A	0.0000
39	K	A	-2.9421
40	K	A	-2.9793
41	H	A	-2.0303
42	V	A	0.0000
43	G	A	-1.8173
44	M	A	-1.8766
45	T	A	-2.1604
46	P	A	0.0000
47	R	A	-2.0597
48	E	A	-1.9615
49	Y	A	0.0000
50	Q	A	-0.9604
51	I	A	0.0683
52	F	A	-0.3314
53	R	A	-0.9567
54	Q	A	-1.5238
55	Q	A	-1.6141
56	N	A	-1.1734
57	P	A	-1.2387
58	E	A	-1.4831
59	I	A	0.5452
60	V	A	1.5377
61	T	A	0.7028
62	S	A	-0.0313
63	E	A	-0.9257
64	V	A	0.0000
65	M	A	0.3631
66	A	A	-0.3313
67	L	A	0.0000
68	L	A	0.0508
69	H	A	-0.5912
70	A	A	-0.1567

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	-0.7601	2.0388
4.5	-0.8185	1.922
5.0	-0.8929	1.7897
5.5	-0.9648	1.6467
6.0	-1.0158	1.515
6.5	-1.0316	1.4165
7.0	-1.0077	1.3613
7.5	-0.9537	1.3379
8.0	-0.8839	1.3295
8.5	-0.8076	1.3268
9.0	-0.7295	1.3259