Project name: ca7df8d97c6a277 [mutate: SK42A] [mutate: KL42A] [mutate: VA50A] [mutate: LS42A]

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYLDLEGDFDAAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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	LS42A
Energy difference between WT (input) and mutated protein (by FoldX)	1.22286 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:00:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2b9b6c66fb1cdb3/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)

• Minimal score value: -4.0604
• Maximal score value: 4.1748
• Average score: 0.0889
• Total score value: 7.9148

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	-0.4339
3	F	A	1.7471
4	P	A	1.5880
5	S	A	1.7591
6	I	A	3.6632
7	F	A	4.1748
8	T	A	2.9159
9	A	A	3.1941
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	1.2950
41	Y	A	1.1096
42	S	A	-0.6545	mutated: LS42A
43	D	A	-2.2005
44	L	A	-1.5398
45	E	A	-2.4966
46	G	A	-1.9283
47	D	A	-1.9003
48	F	A	0.3593
49	D	A	0.0428
50	A	A	0.2949
51	A	A	1.3061
52	V	A	2.4036
53	L	A	2.2618
54	P	A	1.3396
55	F	A	0.9400
56	S	A	-1.0961
57	N	A	-2.0592
58	S	A	-1.4281
59	T	A	-1.4806
60	N	A	-2.3705
61	N	A	-1.8538
62	G	A	0.0262
63	L	A	2.5585
64	L	A	3.0052
65	F	A	3.2154
66	I	A	1.9445
67	N	A	0.4836
68	T	A	1.0707
69	T	A	1.3335
70	I	A	2.4209
71	A	A	1.1769
72	S	A	0.7551
73	I	A	1.4251
74	A	A	0.4628
75	A	A	-0.6977
76	K	A	-2.2793
77	E	A	-2.4047
78	E	A	-2.7241
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	1.4842	7.5359
4.5	1.3555	7.5359
5.0	1.1954	7.5359
5.5	1.0279	7.5359
6.0	0.8778	7.5359
6.5	0.7667	7.5359
7.0	0.7008	7.5359
7.5	0.6669	7.5359
8.0	0.6505	7.5359
8.5	0.6461	7.5359
9.0	0.6539	7.5359