Project name: 44e140dabe19c72 [mutate: FA65A]

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAE
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	FA65A
Energy difference between WT (input) and mutated protein (by FoldX)	2.64443 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/446aa80853b4f33/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -4.032
• Maximal score value: 3.3735
• Average score: -0.0597
• Total score value: -5.2559

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	0.5921
2	R	A	-0.4788
3	F	A	1.3499
4	P	A	0.8937
5	S	A	1.4165
6	I	A	3.0086
7	F	A	3.0145
8	T	A	2.0618
9	A	A	2.3002
10	V	A	3.2765
11	L	A	3.3735
12	F	A	3.1829
13	A	A	1.5805
14	A	A	0.6534
15	S	A	0.1785
16	S	A	0.1590
17	A	A	0.6750
18	L	A	1.5048
19	A	A	1.0083
20	A	A	0.6395
21	P	A	0.4665
22	V	A	1.2403
23	N	A	-0.7965
24	T	A	-1.1048
25	T	A	-1.1426
26	T	A	-2.1462
27	E	A	-3.3891
28	D	A	-3.5864
29	E	A	-3.3693
30	T	A	-1.7278
31	A	A	-0.7182
32	Q	A	-0.5033
33	I	A	1.4449
34	P	A	0.1518
35	A	A	-0.0284
36	E	A	-0.9430
37	A	A	0.4109
38	V	A	1.5062
39	I	A	2.0442
40	G	A	1.2951
41	Y	A	1.1475
42	S	A	-0.5765
43	D	A	-2.0565
44	L	A	-1.2410
45	E	A	-2.5366
46	G	A	-1.6786
47	D	A	-1.6663
48	F	A	0.6933
49	D	A	0.4184
50	V	A	0.9352
51	A	A	1.4665
52	V	A	2.5141
53	L	A	2.1919
54	P	A	1.1719
55	F	A	0.5862
56	S	A	-1.2670
57	N	A	-2.0914
58	S	A	-1.4281
59	T	A	-1.4787
60	N	A	-2.3986
61	N	A	-1.9226
62	G	A	-0.2351
63	L	A	2.2301
64	L	A	2.1783
65	A	A	1.6531	mutated: FA65A
66	I	A	1.5317
67	N	A	0.6187
68	T	A	1.0851
69	T	A	1.3385
70	I	A	2.3610
71	A	A	1.2508
72	S	A	0.5276
73	I	A	1.1069
74	A	A	0.1643
75	A	A	-0.7003
76	K	A	-2.5056
77	E	A	-2.9876
78	E	A	-3.1440
79	G	A	-1.5234
80	V	A	-0.8076
81	S	A	-0.7744
82	L	A	-0.0000
83	E	A	-2.5931
84	K	A	-3.5956
85	R	A	-4.0320
86	E	A	-3.8222
87	A	A	-2.3740
88	E	A	-2.4849

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.2042	5.9795
4.5	1.0947	5.9795
5.0	0.9477	5.9795
5.5	0.7874	5.9795
6.0	0.6384	5.9795
6.5	0.5226	5.9795
7.0	0.4498	5.9795
7.5	0.4115	5.9795
8.0	0.3924	5.9795
8.5	0.3844	5.9795
9.0	0.3865	5.9795