Project name: 6091181c6b28dfb

Chain sequence(s)	A: HMVSTIELPVQINGKVRERIVVSADASVEAIKEQTLASDRIQTLIDGKNVVKFIVVPGKIINIVV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6091181c6b28dfb/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)

• Minimal score value: -3.0307
• Maximal score value: 1.5577
• Average score: -0.8627
• Total score value: -56.0746

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	H	A	0.0157
2	M	A	1.3615
3	V	A	1.5577
4	S	A	0.5740
5	T	A	0.3038
6	I	A	-0.7427
7	E	A	-1.7012
8	L	A	0.0000
9	P	A	-1.5919
10	V	A	0.0000
11	Q	A	-1.3005
12	I	A	0.0000
13	N	A	-1.6384
14	G	A	-1.6925
15	K	A	-2.1884
16	V	A	-1.1939
17	R	A	-1.9338
18	E	A	-2.1496
19	R	A	-2.0717
20	I	A	0.0000
21	V	A	0.5952
22	V	A	0.0000
23	S	A	-0.1387
24	A	A	-0.6219
25	D	A	-1.4625
26	A	A	-1.0459
27	S	A	-0.8727
28	V	A	-0.2063
29	E	A	-2.0977
30	A	A	-1.7744
31	I	A	0.0000
32	K	A	-1.8690
33	E	A	-2.7749
34	Q	A	-1.7867
35	T	A	0.0000
36	L	A	-1.4060
37	A	A	-1.5602
38	S	A	-1.9704
39	D	A	-2.8048
40	R	A	-3.0307
41	I	A	0.0000
42	Q	A	-2.3696
43	T	A	-2.1569
44	L	A	-1.4490
45	I	A	-1.5230
46	D	A	-2.8143
47	G	A	-2.2347
48	K	A	-2.2985
49	N	A	-1.4720
50	V	A	0.3477
51	V	A	1.1976
52	K	A	-0.0573
53	F	A	0.5494
54	I	A	0.9284
55	V	A	0.4895
56	V	A	0.6231
57	P	A	-0.3406
58	G	A	-1.5254
59	K	A	-1.7670
60	I	A	-0.7359
61	I	A	0.0000
62	N	A	-0.3763
63	I	A	0.0000
64	V	A	0.2040
65	V	A	-0.0743

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	-0.8215	1.5658
4.5	-0.9265	1.5234
5.0	-1.0502	1.4843
5.5	-1.1695	1.4677
6.0	-1.2613	1.4918
6.5	-1.309	1.5559
7.0	-1.314	1.6433
7.5	-1.2919	1.7409
8.0	-1.255	1.8438
8.5	-1.2056	1.9912
9.0	-1.1401	2.1497