Project name: 53b10034419038d

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNV
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/53b10034419038d/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)

• Minimal score value: -3.7116
• Maximal score value: 2.3374
• Average score: -0.9169
• Total score value: -60.5135

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	M	A	1.2097
2	D	A	0.0886
3	V	A	1.8559
4	F	A	2.3313
5	M	A	1.2459
6	K	A	-0.8464
7	G	A	-0.4223
8	L	A	-0.0797
9	S	A	-1.3853
10	K	A	-2.6258
11	A	A	-1.6261
12	K	A	-2.4253
13	E	A	-2.5359
14	G	A	-1.2948
15	V	A	0.0666
16	V	A	-0.5865
17	A	A	-1.1971
18	A	A	-1.0461
19	A	A	-1.5540
20	E	A	-2.9951
21	K	A	-3.0737
22	T	A	-2.4026
23	K	A	-3.2342
24	Q	A	-3.1447
25	G	A	-1.9871
26	V	A	-0.5429
27	A	A	-1.4344
28	E	A	-2.4368
29	A	A	-1.5129
30	A	A	-1.5377
31	G	A	-2.4585
32	K	A	-2.8906
33	T	A	-1.7852
34	K	A	-2.0873
35	E	A	-1.7501
36	G	A	-0.0134
37	V	A	1.6718
38	L	A	1.7834
39	Y	A	1.6972
40	V	A	1.4586
41	G	A	0.4161
42	S	A	-0.4555
43	K	A	-1.4405
44	T	A	-1.1252
45	K	A	-2.1418
46	E	A	-2.3868
47	G	A	-1.0866
48	V	A	1.0364
49	V	A	1.3772
50	H	A	0.1515
51	G	A	0.9338
52	V	A	2.3374
53	A	A	0.9256
54	T	A	0.1157
55	V	A	0.6992
56	A	A	-1.0502
57	E	A	-2.9393
58	K	A	-3.0451
59	T	A	-2.4466
60	K	A	-3.4833
61	E	A	-3.7116
62	Q	A	-2.5678
63	V	A	-0.3407
64	T	A	-0.9536
65	N	A	-1.0094
66	V	A	1.1811

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	-1.2453	4.3411
4.5	-1.3645	4.2217
5.0	-1.515	4.0976
5.5	-1.6528	3.9849
6.0	-1.7182	3.906
6.5	-1.6666	3.8829
7.0	-1.5	3.9133
7.5	-1.2554	3.9767
8.0	-0.9715	4.0618
8.5	-0.6701	4.1731
9.0	-0.3613	4.3205