Project name: ca7df8d97c6a277 [mutate: SK42A] [mutate: KL42A]

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYKDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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	KL42A
Energy difference between WT (input) and mutated protein (by FoldX)	0.238813 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                                                       (00:00:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d127430651e8ed1/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -4.0604
• Maximal score value: 4.1749
• Average score: 0.1569
• Total score value: 13.9642

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	0.6652
2	R	A	-0.4338
3	F	A	1.7473
4	P	A	1.5884
5	S	A	1.7593
6	I	A	3.6634
7	F	A	4.1749
8	T	A	2.9160
9	A	A	3.1942
10	V	A	4.1738
11	L	A	4.0011
12	F	A	3.4315
13	A	A	1.9558
14	A	A	1.3583
15	S	A	0.9344
16	S	A	0.4654
17	A	A	0.6822
18	L	A	1.4932
19	A	A	1.0677
20	A	A	0.7257
21	P	A	0.4910
22	V	A	1.0139
23	N	A	-0.5348
24	T	A	-0.5509
25	T	A	-1.5138
26	T	A	-2.1149
27	E	A	-3.4463
28	D	A	-3.6381
29	E	A	-3.5839
30	T	A	-1.9192
31	A	A	-0.8418
32	Q	A	-0.5727
33	I	A	1.1932
34	P	A	0.0169
35	A	A	-0.0672
36	E	A	-0.9572
37	A	A	0.3682
38	V	A	1.4995
39	I	A	2.0284
40	G	A	1.6849
41	Y	A	1.9607
42	L	A	1.0946	mutated: KL42A
43	D	A	-1.3414
44	L	A	-0.9773
45	E	A	-2.2016
46	G	A	-1.7935
47	D	A	-1.5659
48	F	A	0.6205
49	D	A	0.4184
50	V	A	0.7695
51	A	A	1.4515
52	V	A	2.3479
53	L	A	2.1560
54	P	A	1.2988
55	F	A	0.9270
56	S	A	-1.0764
57	N	A	-2.0503
58	S	A	-1.4281
59	T	A	-1.4806
60	N	A	-2.3635
61	N	A	-1.8425
62	G	A	-0.0182
63	L	A	2.4437
64	L	A	2.7526
65	F	A	2.8146
66	I	A	1.8707
67	N	A	0.6849
68	T	A	1.2197
69	T	A	1.4588
70	I	A	2.5127
71	A	A	1.2105
72	S	A	0.7773
73	I	A	1.4442
74	A	A	0.4720
75	A	A	-0.6918
76	K	A	-2.2731
77	E	A	-2.4002
78	E	A	-2.7221
79	G	A	-1.0824
80	V	A	0.3197
81	S	A	0.0086
82	L	A	0.0497
83	E	A	-2.4906
84	K	A	-3.5869
85	R	A	-4.0604
86	E	A	-3.8818
87	A	A	-2.3769
88	E	A	-2.4884
89	A	A	-1.0457

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	1.5309	7.5352
4.5	1.4057	7.5352
5.0	1.2479	7.5352
5.5	1.0813	7.5352
6.0	0.9306	7.5352
6.5	0.8186	7.5352
7.0	0.7527	7.5352
7.5	0.7198	7.5352
8.0	0.7046	7.5352
8.5	0.7007	7.5352
9.0	0.7082	7.5352