Project name: 7bd5b6c140ff2ea [mutate: FY33A]

Chain sequence(s)	A: SALDQVKSRVQKVLEKVLSQIASDPNLSAQQRFLVSHAVYEDISHVQDTISTLDVSSANQVVDATAQQLEALLKQASAQ
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	FY33A
Energy difference between WT (input) and mutated protein (by FoldX)	0.384628 kcal/mol

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)
[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]       FoldX:    Building mutant model                                                       (00:00:49)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/35ad1f628c16a60/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)

• Minimal score value: -2.9603
• Maximal score value: 1.1229
• Average score: -1.0568
• Total score value: -83.4889

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	S	A	-0.7000
2	A	A	-0.4286
3	L	A	-0.0856
4	D	A	-2.0590
5	Q	A	-2.0129
6	V	A	0.0000
7	K	A	-2.2178
8	S	A	-2.1416
9	R	A	-2.3184
10	V	A	0.0000
11	Q	A	-2.5398
12	K	A	-2.9603
13	V	A	0.0000
14	L	A	-1.4918
15	E	A	-2.3604
16	K	A	-2.5134
17	V	A	0.0000
18	L	A	-0.8857
19	S	A	-1.1725
20	Q	A	-1.7228
21	I	A	0.0000
22	A	A	-0.5125
23	S	A	-0.9065
24	D	A	-1.3716
25	P	A	-1.1625
26	N	A	-1.9562
27	L	A	0.0000
28	S	A	-0.9029
29	A	A	-0.4918
30	Q	A	-0.7020
31	Q	A	-0.5438
32	R	A	-0.3132
33	Y	A	1.0012	mutated: FY33A
34	L	A	1.1229
35	V	A	0.0000
36	S	A	0.1989
37	H	A	-0.2913
38	A	A	-0.3499
39	V	A	0.0000
40	Y	A	-0.5833
41	E	A	-2.1979
42	D	A	-1.9396
43	I	A	0.0000
44	S	A	-1.8143
45	H	A	-2.3785
46	V	A	0.0000
47	Q	A	-2.3555
48	D	A	-2.5197
49	T	A	-1.2628
50	I	A	0.0000
51	S	A	-0.7852
52	T	A	-0.5466
53	L	A	-0.3423
54	D	A	-0.9928
55	V	A	0.0573
56	S	A	-0.5605
57	S	A	-0.8260
58	A	A	0.0000
59	N	A	-1.3766
60	Q	A	-1.5120
61	V	A	-0.6438
62	V	A	0.0000
63	D	A	-2.1527
64	A	A	-1.5774
65	T	A	0.0000
66	A	A	-2.0106
67	Q	A	-2.2366
68	Q	A	-2.2232
69	L	A	0.0000
70	E	A	-2.4170
71	A	A	-1.8201
72	L	A	-1.2342
73	L	A	0.0000
74	K	A	-2.7897
75	Q	A	-2.2506
76	A	A	0.0000
77	S	A	-1.8794
78	A	A	-1.6194
79	Q	A	-1.9061

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	-0.9934	0.9874
4.5	-1.0805	0.9625
5.0	-1.1752	0.9405
5.5	-1.2627	1.0038
6.0	-1.3331	1.068
6.5	-1.3813	1.1095
7.0	-1.4079	1.1282
7.5	-1.4181	1.135
8.0	-1.4152	1.1371
8.5	-1.3979	1.1374
9.0	-1.364	1.1365