Project name: bb909dc2b638d5d

Chain sequence(s)	A: HMSSFAALTPAFLLHKADEALSEGDARALGRLLHAVEERDVSGEQTRPALLLAKNVLGVLVSALDARP
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb909dc2b638d5d/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -3.8188
• Maximal score value: 1.3388
• Average score: -1.0055
• Total score value: -68.377

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	-0.5391
2	M	A	0.4660
3	S	A	0.0766
4	S	A	-0.1966
5	F	A	0.0000
6	A	A	-0.6256
7	A	A	-0.0253
8	L	A	0.3722
9	T	A	0.0185
10	P	A	-0.6345
11	A	A	0.0685
12	F	A	0.5871
13	L	A	0.0000
14	L	A	-0.5569
15	H	A	-1.5747
16	K	A	-1.5922
17	A	A	-1.4797
18	D	A	-2.7961
19	E	A	-2.7348
20	A	A	-1.5483
21	L	A	-1.6969
22	S	A	-1.8284
23	E	A	-2.6110
24	G	A	-2.3640
25	D	A	-2.5856
26	A	A	0.0000
27	R	A	-2.7490
28	A	A	-2.0193
29	L	A	-1.5946
30	G	A	0.0000
31	R	A	-2.5373
32	L	A	0.0000
33	L	A	-0.8369
34	H	A	-1.6088
35	A	A	-1.2421
36	V	A	-1.8603
37	E	A	-3.2262
38	E	A	-3.7073
39	R	A	-3.8188
40	D	A	-3.3069
41	V	A	-2.4199
42	S	A	-2.0034
43	G	A	-2.0314
44	E	A	-2.4751
45	Q	A	0.0000
46	T	A	-1.3556
47	R	A	-1.6279
48	P	A	0.0000
49	A	A	0.0283
50	L	A	0.7460
51	L	A	-0.1043
52	L	A	0.0000
53	A	A	-0.1416
54	K	A	-0.8363
55	N	A	-0.9390
56	V	A	0.0000
57	L	A	0.7333
58	G	A	0.1753
59	V	A	-0.2454
60	L	A	0.3779
61	V	A	1.3388
62	S	A	0.0085
63	A	A	-0.0856
64	L	A	0.5372
65	D	A	-1.3561
66	A	A	-1.1190
67	R	A	-2.0464
68	P	A	-1.2270

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	-0.9176	1.8617
4.5	-1.0383	1.7383
5.0	-1.1885	1.59
5.5	-1.3389	1.4963
6.0	-1.4654	1.5943
6.5	-1.5585	1.6856
7.0	-1.625	1.7479
7.5	-1.6775	1.7876
8.0	-1.7234	1.8169
8.5	-1.7618	1.8424
9.0	-1.7873	1.8666