Project name: 1123

Chain sequence(s)	A: SARTQCLLLIVQINKASEGLVLPQSVKDQIAAALDLIQQEKHAEAIPLLQSALAQIQALS
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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8762aeae88ce19a/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -3.9159
• Maximal score value: 1.9395
• Average score: -0.9355
• Total score value: -56.1329

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	-0.7993
2	A	A	-1.3013
3	R	A	-1.8564
4	T	A	-0.2774
5	Q	A	0.0609
6	C	A	0.0000
7	L	A	1.9307
8	L	A	1.9395
9	L	A	0.0000
10	I	A	1.0214
11	V	A	0.6454
12	Q	A	-0.7752
13	I	A	0.0000
14	N	A	-2.2050
15	K	A	-3.0363
16	A	A	-1.9935
17	S	A	-1.6213
18	E	A	-2.4677
19	G	A	-0.9239
20	L	A	0.7550
21	V	A	1.7352
22	L	A	0.4093
23	P	A	-0.6911
24	Q	A	-2.0531
25	S	A	-1.8701
26	V	A	0.0000
27	K	A	-2.6550
28	D	A	-2.7692
29	Q	A	-1.5489
30	I	A	-0.9442
31	A	A	-0.9769
32	A	A	-0.8931
33	A	A	0.0000
34	L	A	-0.7621
35	D	A	-2.2774
36	L	A	-2.1601
37	I	A	-2.2822
38	Q	A	-2.8082
39	Q	A	-3.2175
40	E	A	-3.9159
41	K	A	-3.5294
42	H	A	-2.5409
43	A	A	-1.6925
44	E	A	-2.1447
45	A	A	0.0000
46	I	A	-0.5184
47	P	A	-0.5626
48	L	A	-0.0195
49	L	A	0.0000
50	Q	A	-0.8213
51	S	A	-0.4503
52	A	A	0.0000
53	L	A	-0.7905
54	A	A	-0.6403
55	Q	A	-0.6786
56	I	A	0.0000
57	Q	A	-1.2689
58	A	A	-0.2458
59	L	A	0.7272
60	S	A	-0.3715

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	-0.5222	2.3026
4.5	-0.6025	2.3026
5.0	-0.7083	2.3026
5.5	-0.8209	2.3026
6.0	-0.9178	2.3026
6.5	-0.984	2.3026
7.0	-1.0154	2.3026
7.5	-1.0173	2.3026
8.0	-0.9994	2.3026
8.5	-0.9677	2.3026
9.0	-0.9213	2.3026