Project name: b9647ad66476997

Chain sequence(s)	A: PVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b9647ad66476997/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)

• Minimal score value: -4.0522
• Maximal score value: 3.2339
• Average score: -0.442
• Total score value: -30.4981

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	P	A	0.2572
2	V	A	0.9983
3	N	A	-0.5413
4	T	A	-0.5323
5	T	A	-1.1291
6	T	A	-1.9955
7	E	A	-3.3618
8	D	A	-3.6074
9	E	A	-3.4939
10	T	A	-1.8199
11	A	A	-0.8161
12	Q	A	-0.5573
13	I	A	1.1805
14	P	A	-0.0030
15	A	A	-0.0904
16	E	A	-0.9878
17	A	A	0.3539
18	V	A	1.4659
19	I	A	2.0283
20	G	A	1.2904
21	Y	A	1.1263
22	S	A	-0.6117
23	D	A	-1.8789
24	L	A	-0.9165
25	E	A	-2.2672
26	G	A	-1.6817
27	D	A	-1.4439
28	F	A	0.4443
29	D	A	0.2778
30	V	A	1.0458
31	A	A	1.7245
32	V	A	2.6633
33	L	A	2.3123
34	P	A	1.4346
35	F	A	1.1877
36	S	A	-0.9701
37	N	A	-2.0065
38	S	A	-1.4330
39	T	A	-1.4817
40	N	A	-2.1771
41	N	A	-1.8301
42	G	A	-0.0318
43	L	A	2.4556
44	L	A	2.9989
45	F	A	3.2339
46	I	A	2.0446
47	N	A	0.9644
48	T	A	1.0653
49	T	A	1.2177
50	I	A	2.2681
51	A	A	0.8228
52	S	A	0.4247
53	I	A	0.6620
54	A	A	-0.5262
55	A	A	-1.1456
56	K	A	-2.5033
57	E	A	-2.5382
58	E	A	-2.5462
59	G	A	-1.3625
60	V	A	0.1581
61	S	A	-0.0782
62	L	A	-0.2516
63	E	A	-2.4483
64	K	A	-3.5982
65	R	A	-4.0522
66	E	A	-3.9221
67	A	A	-2.4273
68	E	A	-2.4955
69	A	A	-1.0439

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	0.9051	6.0895
4.5	0.751	6.0895
5.0	0.5528	6.0895
5.5	0.3397	6.0895
6.0	0.1442	6.0895
6.5	-0.0042	6.0895
7.0	-0.0942	6.0895
7.5	-0.1394	6.0895
8.0	-0.159	6.0895
8.5	-0.1631	6.0895
9.0	-0.1528	6.0895