Project name: ca7df8d97c6a277 [mutate: SK42A]

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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	SK42A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.38343 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                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d7a04ac5e15c605/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -4.0604
• Maximal score value: 4.1748
• Average score: 0.0785
• Total score value: 6.9837

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	1.7592
6	I	A	3.6633
7	F	A	4.1748
8	T	A	2.9158
9	A	A	3.1940
10	V	A	4.1737
11	L	A	4.0010
12	F	A	3.4314
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	-0.8425
32	Q	A	-0.5743
33	I	A	1.1903
34	P	A	0.0110
35	A	A	-0.0700
36	E	A	-0.9591
37	A	A	0.3663
38	V	A	1.4983
39	I	A	2.0284
40	G	A	0.9656
41	Y	A	0.3767
42	K	A	-2.1648	mutated: SK42A
43	D	A	-2.9469
44	L	A	-1.8527
45	E	A	-2.6121
46	G	A	-1.8013
47	D	A	-1.5640
48	F	A	0.6214
49	D	A	0.4214
50	V	A	0.8281
51	A	A	1.5199
52	V	A	2.4401
53	L	A	2.2124
54	P	A	1.3324
55	F	A	0.9671
56	S	A	-1.0732
57	N	A	-2.0462
58	S	A	-1.4281
59	T	A	-1.4806
60	N	A	-2.3622
61	N	A	-1.8488
62	G	A	-0.0072
63	L	A	2.4889
64	L	A	2.8429
65	F	A	3.0886
66	I	A	1.9976
67	N	A	0.7668
68	T	A	1.2781
69	T	A	1.4868
70	I	A	2.5496
71	A	A	1.2448
72	S	A	0.8238
73	I	A	1.5368
74	A	A	0.5222
75	A	A	-0.6590
76	K	A	-2.2377
77	E	A	-2.3658
78	E	A	-2.7039
79	G	A	-1.0718
80	V	A	0.3390
81	S	A	0.0178
82	L	A	0.0552
83	E	A	-2.4883
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	1.4178	7.5355
4.5	1.2946	7.5355
5.0	1.1388	7.5355
5.5	0.9743	7.5355
6.0	0.8266	7.5355
6.5	0.7198	7.5355
7.0	0.662	7.5355
7.5	0.6401	7.5355
8.0	0.6379	7.5355
8.5	0.6484	7.5355
9.0	0.671	7.5355