Project name: cec09eaeb50ffe2

Chain sequence(s)	A: MQIQLNGEPFELPDAQSVADLLARLELGGRRVAVELNLDIVPRSQHASTALKDGDRVEIVHAIGGG
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cec09eaeb50ffe2/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -4.0468
• Maximal score value: 1.2302
• Average score: -1.366
• Total score value: -90.1569

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	-2.6923
2	Q	A	-3.3906
3	I	A	0.0000
4	Q	A	-3.4903
5	L	A	0.0000
6	N	A	-2.8769
7	G	A	-2.6630
8	E	A	-2.9836
9	P	A	-2.4001
10	F	A	-2.0521
11	E	A	-2.6635
12	L	A	0.0000
13	P	A	-1.8825
14	D	A	-2.8272
15	A	A	-1.5427
16	Q	A	-1.3254
17	S	A	-0.9909
18	V	A	0.0000
19	A	A	-1.1405
20	D	A	-1.6793
21	L	A	0.0000
22	L	A	0.0000
23	A	A	-2.0052
24	R	A	-2.4760
25	L	A	-1.4591
26	E	A	-2.5747
27	L	A	-2.1303
28	G	A	-2.1413
29	G	A	-2.0935
30	R	A	-2.9566
31	R	A	-2.7163
32	V	A	0.0000
33	A	A	-0.7054
34	V	A	0.0000
35	E	A	-0.7479
36	L	A	-1.1286
37	N	A	-1.6727
38	L	A	0.0284
39	D	A	-0.8772
40	I	A	0.7929
41	V	A	0.0000
42	P	A	-0.8954
43	R	A	-1.7341
44	S	A	-1.2983
45	Q	A	-1.4552
46	H	A	0.0000
47	A	A	-0.7487
48	S	A	-0.6399
49	T	A	-0.7724
50	A	A	-0.8678
51	L	A	0.0000
52	K	A	-3.4619
53	D	A	-4.0468
54	G	A	-2.8321
55	D	A	-2.8997
56	R	A	-3.8307
57	V	A	0.0000
58	E	A	-2.2541
59	I	A	0.0000
60	V	A	-0.1726
61	H	A	-0.7302
62	A	A	-0.1536
63	I	A	1.2302
64	G	A	-0.1924
65	G	A	-0.3622
66	G	A	-0.5746

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	-0.7699	3.2687
4.5	-0.8781	3.0768
5.0	-1.0141	2.8181
5.5	-1.1593	2.5266
6.0	-1.2971	2.2285
6.5	-1.4172	2.0853
7.0	-1.5136	2.1234
7.5	-1.587	2.1395
8.0	-1.6428	2.1452
8.5	-1.6819	2.1471
9.0	-1.7009	2.1477