Project name: 788

Chain sequence(s)	A: GPQVVTARGLALAERLGEIPGIGSVRLSAIMMLDQQGKLTLEEVQKIPGIGPKTAQKILDVKAEVDAEFP
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/994b6695e8ba701/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -2.8549
• Maximal score value: 2.5442
• Average score: -0.8434
• Total score value: -59.0357

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	-0.6939
2	P	A	-0.4370
3	Q	A	-0.1392
4	V	A	1.7772
5	V	A	2.5442
6	T	A	1.5492
7	A	A	0.6487
8	R	A	-0.1859
9	G	A	0.6761
10	L	A	1.2350
11	A	A	-0.5882
12	L	A	0.0000
13	A	A	-0.8703
14	E	A	-2.1527
15	R	A	-2.0349
16	L	A	0.0000
17	G	A	-2.1711
18	E	A	-2.7035
19	I	A	0.0000
20	P	A	-1.0726
21	G	A	-1.1401
22	I	A	0.0000
23	G	A	-0.5205
24	S	A	0.2530
25	V	A	1.3294
26	R	A	0.1595
27	L	A	0.1997
28	S	A	0.5161
29	A	A	0.4544
30	I	A	0.0000
31	M	A	-0.1690
32	M	A	-0.0788
33	L	A	0.0000
34	D	A	-1.4409
35	Q	A	-1.6841
36	Q	A	-2.1963
37	G	A	-1.9279
38	K	A	-2.2778
39	L	A	0.0000
40	T	A	-1.1593
41	L	A	-1.4923
42	E	A	-2.6704
43	E	A	-2.5727
44	V	A	0.0000
45	Q	A	-2.5386
46	K	A	-2.7148
47	I	A	0.0000
48	P	A	-1.1416
49	G	A	-1.1194
50	I	A	0.0000
51	G	A	-1.4112
52	P	A	-1.7575
53	K	A	-2.3865
54	T	A	-1.9304
55	A	A	0.0000
56	Q	A	-2.1515
57	K	A	-2.5081
58	I	A	0.0000
59	L	A	-1.4208
60	D	A	-2.7502
61	V	A	0.0000
62	K	A	-2.0725
63	A	A	-2.0125
64	E	A	-2.8549
65	V	A	0.0000
66	D	A	-1.8983
67	A	A	-1.6388
68	E	A	-2.1532
69	F	A	-0.9089
70	P	A	-0.6291

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	-0.2554	2.6992
4.5	-0.3468	2.6992
5.0	-0.4623	2.6992
5.5	-0.5807	2.6992
6.0	-0.6774	2.6992
6.5	-0.7317	2.6992
7.0	-0.7404	2.6992
7.5	-0.7169	2.6992
8.0	-0.6767	2.6992
8.5	-0.6268	2.6992
9.0	-0.5688	2.6992