Project name: 1424

Chain sequence(s)	A: GAVADLQAQLFALQSEPDISVDLLEKQKAVLEKLLELEPDNQDYKEQLKQVEELIEQFSK
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                                          (00:02:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6a3c8f1c69789e5/tmp/folded.pdb                (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:48)

• Minimal score value: -3.9825
• Maximal score value: 1.0083
• Average score: -1.6353
• Total score value: -98.1152

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	-0.7539
2	A	A	-0.4991
3	V	A	-0.4619
4	A	A	-0.8660
5	D	A	-1.6915
6	L	A	-0.8585
7	Q	A	-0.4295
8	A	A	-0.3111
9	Q	A	-0.7375
10	L	A	0.0000
11	F	A	1.0083
12	A	A	0.0913
13	L	A	0.0000
14	Q	A	-0.8302
15	S	A	-0.9440
16	E	A	-1.8879
17	P	A	-1.6274
18	D	A	-1.6748
19	I	A	0.3098
20	S	A	-0.3237
21	V	A	-0.8026
22	D	A	-2.2481
23	L	A	-1.8808
24	L	A	0.0000
25	E	A	-3.1256
26	K	A	-2.9572
27	Q	A	0.0000
28	K	A	-2.8777
29	A	A	-1.9566
30	V	A	0.0000
31	L	A	0.0000
32	E	A	-2.9486
33	K	A	-2.3621
34	L	A	0.0000
35	L	A	-2.5006
36	E	A	-2.5080
37	L	A	-0.7480
38	E	A	-1.8506
39	P	A	-2.3781
40	D	A	-3.0220
41	N	A	-3.0478
42	Q	A	-3.5591
43	D	A	-3.6858
44	Y	A	0.0000
45	K	A	-3.9379
46	E	A	-3.9435
47	Q	A	-3.1300
48	L	A	-3.2240
49	K	A	-3.9825
50	Q	A	-3.3179
51	V	A	0.0000
52	E	A	-3.7734
53	E	A	-3.5560
54	L	A	-1.6233
55	I	A	-2.3421
56	E	A	-2.8755
57	Q	A	-1.9808
58	F	A	-0.1446
59	S	A	-1.2795
60	K	A	-2.0573

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	-0.4459	3.9524
4.5	-0.6388	3.8902
5.0	-0.9023	3.8091
5.5	-1.195	3.7195
6.0	-1.4672	3.63
6.5	-1.6804	3.5487
7.0	-1.8147	3.4815
7.5	-1.8768	3.4275
8.0	-1.8923	3.3819
8.5	-1.8782	3.3433
9.0	-1.8346	3.3147