Project name: 7067

Chain sequence(s)	A: DPDAPQVVSGALLAAVNTVAALLKAHPEGLTFDQLLALSGLSPAALSQALAVLLEGEVASESGGVYRLVP
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                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ef3fac2bbd2c8a9/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -2.6877
• Maximal score value: 2.3906
• Average score: -0.5919
• Total score value: -41.4342

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	D	A	-2.6583
2	P	A	-2.1969
3	D	A	-2.6877
4	A	A	-1.7220
5	P	A	-0.9306
6	Q	A	-0.5130
7	V	A	1.9221
8	V	A	2.3906
9	S	A	1.2204
10	G	A	0.5628
11	A	A	0.5075
12	L	A	0.7180
13	L	A	1.0074
14	A	A	0.0975
15	A	A	0.0000
16	V	A	0.0300
17	N	A	-0.8569
18	T	A	-0.4022
19	V	A	0.0000
20	A	A	-0.7722
21	A	A	-0.7476
22	L	A	-0.5488
23	L	A	0.0000
24	K	A	-2.0973
25	A	A	-1.2265
26	H	A	-1.6321
27	P	A	-1.9758
28	E	A	-2.4587
29	G	A	-2.0707
30	L	A	0.0000
31	T	A	-0.8013
32	F	A	-0.3225
33	D	A	-1.5118
34	Q	A	-0.8564
35	L	A	0.0000
36	L	A	-0.0390
37	A	A	0.1547
38	L	A	0.9771
39	S	A	0.3369
40	G	A	-0.0323
41	L	A	0.1761
42	S	A	-0.2622
43	P	A	-0.4944
44	A	A	-0.3297
45	A	A	-0.2380
46	L	A	0.0000
47	S	A	-0.3187
48	Q	A	-0.6062
49	A	A	0.0000
50	L	A	0.0000
51	A	A	-0.5360
52	V	A	-0.1549
53	L	A	0.0000
54	L	A	-0.9061
55	E	A	-1.9836
56	G	A	-1.6364
57	E	A	-1.7971
58	V	A	-0.3421
59	A	A	0.0000
60	S	A	-1.5126
61	E	A	-1.7541
62	S	A	-1.3268
63	G	A	-0.8640
64	G	A	-0.9626
65	V	A	-1.0698
66	Y	A	-1.2349
67	R	A	-2.3843
68	L	A	-1.2138
69	V	A	-0.3058
70	P	A	-0.2406

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	0.2806	2.4988
4.5	0.2083	2.3903
5.0	0.1089	2.3851
5.5	-0.0027	2.3851
6.0	-0.1107	2.3851
6.5	-0.2018	2.3851
7.0	-0.2689	2.3851
7.5	-0.3142	2.3851
8.0	-0.3455	2.3851
8.5	-0.368	2.3851
9.0	-0.3809	2.3851