Project name: 94t

Chain sequence(s)	A: GLSLEEICNLIITICNVQNADESTILDTIQEICSVELNLTLNSDQLQKIKDLASALKKDELISYLESLLS
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2bcf27bfa9fd153/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -3.2874
• Maximal score value: 0.5617
• Average score: -1.032
• Total score value: -72.238

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	G	A	-0.0520
2	L	A	0.1362
3	S	A	-0.8138
4	L	A	-1.1863
5	E	A	-2.5888
6	E	A	-1.9832
7	I	A	0.0000
8	C	A	0.0000
9	N	A	-1.3048
10	L	A	-0.2987
11	I	A	0.0000
12	I	A	0.0000
13	T	A	0.4098
14	I	A	0.0757
15	C	A	0.0000
16	N	A	-0.1946
17	V	A	0.1241
18	Q	A	-1.4263
19	N	A	-2.1154
20	A	A	-1.7546
21	D	A	-2.6210
22	E	A	-2.5806
23	S	A	-1.7524
24	T	A	-1.6852
25	I	A	0.0000
26	L	A	-1.8119
27	D	A	-2.5207
28	T	A	-1.6481
29	I	A	0.0000
30	Q	A	-1.7767
31	E	A	-2.1774
32	I	A	0.0000
33	C	A	0.0000
34	S	A	-0.5876
35	V	A	0.5617
36	E	A	-0.2871
37	L	A	-0.1676
38	N	A	-0.9067
39	L	A	-0.4260
40	T	A	-0.6357
41	L	A	0.0000
42	N	A	-2.1318
43	S	A	-2.0811
44	D	A	-2.9173
45	Q	A	-2.3439
46	L	A	0.0000
47	Q	A	-2.6864
48	K	A	-2.6129
49	I	A	0.0000
50	K	A	-1.8826
51	D	A	-2.4132
52	L	A	0.0000
53	A	A	0.0000
54	S	A	-0.6687
55	A	A	-0.3799
56	L	A	-0.2139
57	K	A	-2.0650
58	K	A	-2.7908
59	D	A	-3.2874
60	E	A	-2.9978
61	L	A	0.0000
62	I	A	-2.0789
63	S	A	-1.6191
64	Y	A	-1.1991
65	L	A	0.0000
66	E	A	-1.4516
67	S	A	-0.5886
68	L	A	0.0789
69	L	A	0.2438
70	S	A	-0.1550

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	-0.5848	0.8496
4.5	-0.7423	0.7756
5.0	-0.9388	0.7756
5.5	-1.1479	0.7756
6.0	-1.3432	0.7756
6.5	-1.5015	0.7756
7.0	-1.6135	0.7756
7.5	-1.6888	0.7756
8.0	-1.7412	0.7756
8.5	-1.774	0.7756
9.0	-1.7823	0.7756