Project name: 3652 [mutate: PI52A] [mutate: IA52A]

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVECILKKGESSEKILEKVREMIEKILKKVECDGQDIEMIQEVREMLNKMIEEVECKLKKGESSSVILEDVKEMAKKILDKVECQSSSKKGNK
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	IA52A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.0239938 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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:02:56)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1f32a694633e72f/tmp/folded.pdb                (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:01)

• Minimal score value: -4.2164
• Maximal score value: 0.0
• Average score: -2.1807
• Total score value: -235.5133

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	-1.2673
2	S	A	-1.6097
3	I	A	-2.1407
4	E	A	-3.2966
5	E	A	-3.2052
6	V	A	0.0000
7	K	A	-3.7499
8	K	A	-3.8591
9	M	A	-2.9538
10	L	A	0.0000
11	E	A	-3.8761
12	D	A	-3.7550
13	M	A	0.0000
14	I	A	-2.5246
15	K	A	-3.0943
16	E	A	-2.5101
17	V	A	0.0000
18	E	A	-2.3630
19	C	A	-1.9037
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.0957
23	K	A	-3.1998
24	G	A	-2.6156
25	E	A	-2.9284
26	S	A	-2.1621
27	S	A	-2.4302
28	E	A	-3.1349
29	K	A	-3.0934
30	I	A	0.0000
31	L	A	-2.8757
32	E	A	-3.8138
33	K	A	-3.2656
34	V	A	0.0000
35	R	A	-4.1501
36	E	A	-4.0538
37	M	A	-3.1193
38	I	A	0.0000
39	E	A	-4.2164
40	K	A	-3.4456
41	I	A	0.0000
42	L	A	0.0000
43	K	A	-3.2934
44	K	A	-2.6203
45	V	A	0.0000
46	E	A	-3.1173
47	C	A	-1.4082
48	D	A	-1.8748
49	G	A	-1.5434
50	Q	A	-1.8398
51	D	A	-2.3637
52	A	A	-2.0362	mutated: IA52A
53	E	A	-2.8250
54	M	A	0.0000
55	I	A	-2.7848
56	Q	A	-3.2642
57	E	A	-3.2300
58	V	A	0.0000
59	R	A	-4.0643
60	E	A	-3.7014
61	M	A	-2.7253
62	L	A	0.0000
63	N	A	-3.6343
64	K	A	-3.4651
65	M	A	0.0000
66	I	A	-2.5540
67	E	A	-3.1792
68	E	A	-2.9557
69	V	A	0.0000
70	E	A	-2.7915
71	C	A	-2.2872
72	K	A	-2.4686
73	L	A	-2.5111
74	K	A	-3.1336
75	K	A	-3.1891
76	G	A	-2.4977
77	E	A	-2.0271
78	S	A	-0.8327
79	S	A	-1.1122
80	S	A	-0.8836
81	V	A	-0.4269
82	I	A	0.0000
83	L	A	-1.5444
84	E	A	-2.6233
85	D	A	-2.6066
86	V	A	0.0000
87	K	A	-3.2770
88	E	A	-3.6396
89	M	A	-2.8316
90	A	A	0.0000
91	K	A	-3.6980
92	K	A	-3.2622
93	I	A	0.0000
94	L	A	-2.5905
95	D	A	-3.2227
96	K	A	-2.2818
97	V	A	0.0000
98	E	A	-2.5489
99	C	A	-1.4289
100	Q	A	-1.9142
101	S	A	-1.6625
102	S	A	-1.8156
103	S	A	-2.2267
104	K	A	-3.3231
105	K	A	-3.5482
106	G	A	-3.0014
107	N	A	-3.1820
108	K	A	-2.9329

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	-2.3289	0.0252
4.5	-2.5105	0.0
5.0	-2.7518	0.0
5.5	-3.0012	0.0
6.0	-3.196	0.0
6.5	-3.285	0.0
7.0	-3.2579	0.0
7.5	-3.1466	0.0
8.0	-2.9916	0.0
8.5	-2.8164	0.0
9.0	-2.6291	0.0