Project name: e05cbda6c90bd0d [mutate: LS21A]

Chain sequence(s)	A: MLKVAIVLLLLATLVSLFSGLFFLVKDQGHGSRVVNSLTVRVVLAAATLVLVAWGFYSGELNSHAPWHF
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	LS21A
Energy difference between WT (input) and mutated protein (by FoldX)	0.807779 kcal/mol

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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/19b27d43881e29d/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -2.3598
• Maximal score value: 3.7894
• Average score: 1.3624
• Total score value: 94.0062

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	1.7206
2	L	A	2.0330
3	K	A	0.5640
4	V	A	2.1473
5	A	A	2.6202
6	I	A	3.6268
7	V	A	3.3294
8	L	A	3.1207
9	L	A	3.7894
10	L	A	3.7562
11	L	A	3.4371
12	A	A	2.9039
13	T	A	2.3821
14	L	A	2.8261
15	V	A	2.5181
16	S	A	1.8696
17	L	A	2.9707
18	F	A	3.3525
19	S	A	2.5386
20	G	A	2.1516
21	S	A	2.3184	mutated: LS21A
22	F	A	2.5285
23	F	A	2.3210
24	L	A	2.0988
25	V	A	1.7594
26	K	A	-0.3315
27	D	A	-1.7779
28	Q	A	-1.8562
29	G	A	-1.9423
30	H	A	-2.3598
31	G	A	-1.6826
32	S	A	-1.7679
33	R	A	-1.2361
34	V	A	1.1500
35	V	A	0.9480
36	N	A	-0.4901
37	S	A	0.5839
38	L	A	1.8710
39	T	A	0.0000
40	V	A	1.5495
41	R	A	0.3945
42	V	A	1.6055
43	V	A	2.0845
44	L	A	2.1931
45	A	A	1.6099
46	A	A	1.8633
47	A	A	1.8355
48	T	A	2.2663
49	L	A	2.8326
50	V	A	2.8087
51	L	A	3.1316
52	V	A	3.2556
53	A	A	2.6768
54	W	A	2.5772
55	G	A	2.0262
56	F	A	2.7015
57	Y	A	1.9771
58	S	A	0.6301
59	G	A	-0.4152
60	E	A	-1.2159
61	L	A	0.7436
62	N	A	-0.9319
63	S	A	-1.1438
64	H	A	-1.4486
65	A	A	-0.6307
66	P	A	0.0169
67	W	A	0.9917
68	H	A	0.4772
69	F	A	1.7509

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	1.8309	5.7149
4.5	1.8008	5.7149
5.0	1.7684	5.7149
5.5	1.7453	5.7149
6.0	1.7419	5.7149
6.5	1.7576	5.7149
7.0	1.7802	5.7149
7.5	1.8001	5.7149
8.0	1.8171	5.7149
8.5	1.8347	5.7149
9.0	1.8562	5.7149