Project name: 78bc629fa38d12 [mutate: AE52A]

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVEEILKKGESSEKILCKVREMIEKILKKVEKDGQDACMIQEVREMLNKMIEEVEKKLKKGESSSVILCDVKEMAKKILDKVEKQSSS
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	AE52A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.644432 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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/afdfd1de38114ea/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:55)

• Minimal score value: -4.428
• Maximal score value: 0.2864
• Average score: -2.1165
• Total score value: -217.9973

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	-1.1217
2	S	A	-1.6525
3	I	A	-2.1471
4	E	A	-3.2479
5	E	A	-2.9671
6	V	A	0.0000
7	K	A	-3.5342
8	K	A	-3.5199
9	M	A	-2.6114
10	L	A	0.0000
11	E	A	-3.2587
12	D	A	-3.1925
13	M	A	0.0000
14	I	A	-2.2842
15	K	A	-3.4335
16	E	A	-3.1406
17	V	A	0.0000
18	E	A	-3.1119
19	E	A	-3.8456
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.7196
23	K	A	-3.5691
24	G	A	-2.7657
25	E	A	-2.8249
26	S	A	-1.8448
27	S	A	-2.0566
28	E	A	-2.5576
29	K	A	-2.5211
30	I	A	0.0000
31	L	A	-1.7533
32	C	A	-1.4938
33	K	A	-2.2422
34	V	A	0.0000
35	R	A	-3.4265
36	E	A	-3.5392
37	M	A	-2.7860
38	I	A	0.0000
39	E	A	-4.1641
40	K	A	-3.4553
41	I	A	0.0000
42	L	A	0.0000
43	K	A	-3.5698
44	K	A	-3.2475
45	V	A	0.0000
46	E	A	-4.4280
47	K	A	-3.6829
48	D	A	-3.0485
49	G	A	-2.8446
50	Q	A	-2.9169
51	D	A	-3.2516
52	E	A	-3.0911	mutated: AE52A
53	C	A	-1.4998
54	M	A	0.0000
55	I	A	-2.7471
56	Q	A	-2.9694
57	E	A	-2.7971
58	V	A	0.0000
59	R	A	-3.1529
60	E	A	-3.2088
61	M	A	-2.4069
62	L	A	0.0000
63	N	A	-3.2156
64	K	A	-2.9802
65	M	A	0.0000
66	I	A	-2.1882
67	E	A	-3.0856
68	E	A	-2.8533
69	V	A	0.0000
70	E	A	-3.1423
71	K	A	-3.4235
72	K	A	-2.9465
73	L	A	-2.8475
74	K	A	-3.5297
75	K	A	-3.5372
76	G	A	-2.6851
77	E	A	-2.3070
78	S	A	-0.9067
79	S	A	-0.7332
80	S	A	-0.2517
81	V	A	0.2864
82	I	A	0.0000
83	L	A	-0.3735
84	C	A	-0.1461
85	D	A	-1.2536
86	V	A	0.0000
87	K	A	-2.6676
88	E	A	-3.1232
89	M	A	-2.5146
90	A	A	0.0000
91	K	A	-3.8062
92	K	A	-3.2989
93	I	A	0.0000
94	L	A	-2.9971
95	D	A	-3.6748
96	K	A	-2.9926
97	V	A	0.0000
98	E	A	-3.8526
99	K	A	-3.4350
100	Q	A	-2.6204
101	S	A	-1.7452
102	S	A	-1.4612
103	S	A	-1.0363

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-2.4181	0.7143
4.5	-2.5929	0.5856
5.0	-2.8181	0.4229
5.5	-3.0446	0.26
6.0	-3.2127	0.13
6.5	-3.2739	0.0524
7.0	-3.2198	0.0306
7.5	-3.0835	0.0512
8.0	-2.9042	0.0957
8.5	-2.7031	0.1559
9.0	-2.4876	0.2316