Project name: e41d9ae86cef086 [mutate: LA61A]

Chain sequence(s)	A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
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	LA61A
Energy difference between WT (input) and mutated protein (by FoldX)	0.782187 kcal/mol

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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:00:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8efa51fd892824b/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.075
• Maximal score value: 1.8667
• Average score: -0.6403
• Total score value: -56.3466

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	0.1028
2	T	A	0.1201
3	I	A	0.0000
4	L	A	0.8736
5	S	A	0.3385
6	T	A	0.0000
7	F	A	-0.0309
8	T	A	-0.2969
9	S	A	-0.3422
10	F	A	0.0000
11	S	A	-1.5337
12	N	A	-1.8254
13	P	A	-1.8023
14	P	A	-1.7810
15	K	A	-3.0750
16	L	A	0.0000
17	N	A	-2.5173
18	K	A	-2.6609
19	S	A	-1.8511
20	S	A	-0.6585
21	F	A	0.0566
22	S	A	-0.2945
23	S	A	-0.3370
24	S	A	-0.4511
25	T	A	-0.5233
26	G	A	-0.6691
27	S	A	-0.4852
28	S	A	-0.2937
29	L	A	0.2184
30	S	A	-0.6861
31	M	A	0.0000
32	G	A	-1.7158
33	S	A	-1.6437
34	N	A	-2.1264
35	S	A	-1.1396
36	F	A	-0.2420
37	A	A	-0.1089
38	W	A	-0.1972
39	G	A	-0.8173
40	G	A	-0.8570
41	G	A	-1.3698
42	W	A	0.0000
43	G	A	-1.5849
44	G	A	-1.1042
45	F	A	-0.2160
46	G	A	-0.8486
47	G	A	-1.4566
48	P	A	-1.4617
49	K	A	-2.6126
50	G	A	-1.9219
51	G	A	-1.4466
52	S	A	-1.2915
53	F	A	0.0000
54	N	A	-1.1812
55	V	A	0.0000
56	D	A	-0.4574
57	I	A	0.0000
58	A	A	-0.9687
59	G	A	-1.6051
60	N	A	-2.0067
61	A	A	-0.8566	mutated: LA61A
62	I	A	0.0000
63	W	A	-0.3058
64	G	A	0.0000
65	V	A	-0.5103
66	Y	A	0.0000
67	G	A	0.9099
68	F	A	1.2233
69	I	A	1.8667
70	R	A	-0.3160
71	G	A	-0.4313
72	G	A	0.2221
73	V	A	1.6413
74	G	A	1.4398
75	L	A	1.7527
76	V	A	1.7576
77	K	A	-0.1520
78	W	A	-0.1507
79	R	A	-1.0911
80	G	A	-1.1862
81	L	A	0.0000
82	Q	A	-1.4303
83	K	A	-1.8931
84	G	A	-1.2332
85	C	A	-1.2799
86	K	A	-2.0083
87	Q	A	-2.0105
88	P	A	-1.5181

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	-0.5604	2.3411
4.5	-0.5634	2.3411
5.0	-0.5653	2.3411
5.5	-0.5615	2.3411
6.0	-0.5438	2.3411
6.5	-0.5042	2.3411
7.0	-0.4436	2.3411
7.5	-0.3708	2.3411
8.0	-0.2929	2.3411
8.5	-0.2131	2.3411
9.0	-0.1324	2.4562