Project name: 158

Chain sequence(s)	A: IVIDESDTVQQLMEKYGLDEPALAEVLAAYLTAKLGKEITPAQVQAVMTPSVTVGQLVAFFEKYGDLVDT
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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4c5da5a4ce8d21/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -3.2932
• Maximal score value: 2.9339
• Average score: -0.8722
• Total score value: -61.0526

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	I	A	2.9339
2	V	A	2.4610
3	I	A	0.7434
4	D	A	-1.1972
5	E	A	-1.8085
6	S	A	-1.5191
7	D	A	-1.7701
8	T	A	-1.4616
9	V	A	0.0000
10	Q	A	-2.1908
11	Q	A	-2.4659
12	L	A	0.0000
13	M	A	-2.4397
14	E	A	-3.2932
15	K	A	-2.8327
16	Y	A	-1.1455
17	G	A	-1.7163
18	L	A	-1.6577
19	D	A	-2.5975
20	E	A	-2.5212
21	P	A	-1.8337
22	A	A	-1.4692
23	L	A	0.0000
24	A	A	0.0000
25	E	A	-1.9344
26	V	A	-0.1384
27	L	A	0.0000
28	A	A	0.0000
29	A	A	-0.6578
30	Y	A	0.1518
31	L	A	0.0000
32	T	A	-1.1611
33	A	A	-1.0081
34	K	A	-1.6362
35	L	A	-1.3891
36	G	A	-1.2703
37	K	A	-1.9987
38	E	A	-2.2922
39	I	A	0.0000
40	T	A	-1.1688
41	P	A	-1.4148
42	A	A	-0.7716
43	Q	A	-0.7915
44	V	A	0.0000
45	Q	A	-1.4334
46	A	A	-0.2768
47	V	A	0.3578
48	M	A	-0.3904
49	T	A	-0.3612
50	P	A	-0.8011
51	S	A	-0.5286
52	V	A	-0.4282
53	T	A	-1.2034
54	V	A	0.0000
55	G	A	-1.2392
56	Q	A	-1.3977
57	L	A	0.0000
58	V	A	-1.0190
59	A	A	-0.9876
60	F	A	-0.5108
61	F	A	0.0000
62	E	A	-2.6895
63	K	A	-1.9929
64	Y	A	-0.0187
65	G	A	-0.9322
66	D	A	-1.3411
67	L	A	1.1546
68	V	A	1.3117
69	D	A	-0.7764
70	T	A	-0.2857

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	-0.0622	3.8528
4.5	-0.1825	3.8184
5.0	-0.3364	3.7819
5.5	-0.5032	3.7447
6.0	-0.6579	3.7073
6.5	-0.7777	3.6699
7.0	-0.8519	3.6329
7.5	-0.8869	3.5972
8.0	-0.8961	3.565
8.5	-0.8851	3.54
9.0	-0.8543	3.5253