Project name: 48r

Chain sequence(s)	A: GSINSVLASELAAGNISQAQYDDLTSTLKDINAIYAKAVSDTQTVTAADVASLESLQNKFLSLLTEYFPV
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed6c2b2a8784843/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)

• Minimal score value: -2.922
• Maximal score value: 1.5707
• Average score: -0.4924
• Total score value: -34.4668

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	G	A	-0.1438
2	S	A	0.2335
3	I	A	1.0101
4	N	A	-0.1822
5	S	A	0.3889
6	V	A	1.5440
7	L	A	0.0000
8	A	A	0.2392
9	S	A	0.1153
10	E	A	-0.3875
11	L	A	-0.3965
12	A	A	-0.2535
13	A	A	-0.6078
14	G	A	-1.2083
15	N	A	-1.6100
16	I	A	0.0000
17	S	A	-1.3325
18	Q	A	-1.8176
19	A	A	-1.3012
20	Q	A	-1.5185
21	Y	A	-1.3761
22	D	A	-2.0237
23	D	A	-1.8403
24	L	A	0.0000
25	T	A	-1.4538
26	S	A	-2.0053
27	T	A	0.0000
28	L	A	-2.0111
29	K	A	-2.9220
30	D	A	-2.7809
31	I	A	0.0000
32	N	A	-1.9400
33	A	A	-1.2394
34	I	A	0.2591
35	Y	A	1.0884
36	A	A	0.2988
37	K	A	0.0159
38	A	A	1.0675
39	V	A	1.4744
40	S	A	-0.2979
41	D	A	-1.8528
42	T	A	-1.4124
43	Q	A	-1.3546
44	T	A	-0.2264
45	V	A	1.5473
46	T	A	0.7280
47	A	A	0.8140
48	A	A	0.4954
49	D	A	0.8104
50	V	A	1.3637
51	A	A	0.0881
52	S	A	-0.4275
53	L	A	-0.8608
54	E	A	-2.0874
55	S	A	-1.6672
56	L	A	-1.5003
57	Q	A	-1.8775
58	N	A	-2.1240
59	K	A	-1.8430
60	F	A	0.0000
61	L	A	0.1566
62	S	A	-0.6196
63	L	A	-0.6335
64	L	A	-0.0083
65	T	A	0.0577
66	E	A	-1.1685
67	Y	A	-0.2809
68	F	A	0.3023
69	P	A	0.4585
70	V	A	1.5707

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	0.1118	3.1055
4.5	0.027	3.0475
5.0	-0.0833	2.9495
5.5	-0.2031	2.8246
6.0	-0.3146	2.6934
6.5	-0.4035	2.5764
7.0	-0.4642	2.493
7.5	-0.5009	2.4492
8.0	-0.522	2.4315
8.5	-0.5309	2.4253
9.0	-0.5241	2.4232