Project name: c1900a019f6a0ac

Chain sequence(s)	A: AVEEAARRAAAALQERYGLSPEQAAAWLAELLAALAKFPEENALYLAEALAEEY
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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1900a019f6a0ac/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -3.1215
• Maximal score value: 0.7023
• Average score: -1.2211
• Total score value: -65.9401

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	A	A	-1.2333
2	V	A	-1.5097
3	E	A	-2.3927
4	E	A	-3.1215
5	A	A	0.0000
6	A	A	0.0000
7	R	A	-2.6083
8	R	A	-2.7622
9	A	A	0.0000
10	A	A	0.0000
11	A	A	-1.5282
12	A	A	-1.8783
13	L	A	0.0000
14	Q	A	-1.9968
15	E	A	-2.5214
16	R	A	-2.1355
17	Y	A	-0.3057
18	G	A	-1.1252
19	L	A	-1.0737
20	S	A	-1.2943
21	P	A	-1.5499
22	E	A	-2.4483
23	Q	A	-2.0773
24	A	A	-1.5413
25	A	A	-1.2571
26	A	A	-1.1108
27	W	A	-0.8577
28	L	A	-0.9729
29	A	A	-0.7000
30	E	A	-1.4281
31	L	A	-0.6345
32	L	A	-0.6255
33	A	A	-0.5440
34	A	A	-0.5999
35	L	A	0.0000
36	A	A	-0.8800
37	K	A	-1.6130
38	F	A	-0.9872
39	P	A	-1.8128
40	E	A	-2.5800
41	E	A	-2.3240
42	N	A	-1.4125
43	A	A	0.0000
44	L	A	-0.3379
45	Y	A	0.7023
46	L	A	0.5723
47	A	A	0.0000
48	E	A	-1.3342
49	A	A	-0.7382
50	L	A	-0.9490
51	A	A	-2.0213
52	E	A	-2.8109
53	E	A	-2.4173
54	Y	A	-1.1623

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	-0.2404	1.571
4.5	-0.3966	1.4168
5.0	-0.6216	1.1976
5.5	-0.8811	0.9501
6.0	-1.1304	0.7547
6.5	-1.3252	0.6171
7.0	-1.439	0.5345
7.5	-1.4807	0.5174
8.0	-1.4801	0.7447
8.5	-1.4613	0.9845
9.0	-1.4364	1.2268