Project name: 5f02a5524638e88

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVECILKKGESSEKILEKVREMIEKILKKVECDGQDAEMIQEVREMLNKMIEEVECKLKKGESSSVILEDVKEMAKKILDKVECQSSSKKGNK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f02a5524638e88/tmp/folded.pdb                (00:06:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:26)

• Minimal score value: -4.25
• Maximal score value: 0.0
• Average score: -2.1737
• Total score value: -234.762

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	-1.2151
2	S	A	-1.3761
3	I	A	-2.0743
4	E	A	-3.2492
5	E	A	-3.0408
6	V	A	0.0000
7	K	A	-3.6421
8	K	A	-3.6947
9	M	A	-2.7997
10	L	A	0.0000
11	E	A	-3.5019
12	D	A	-3.5434
13	M	A	0.0000
14	I	A	-2.3960
15	K	A	-3.0221
16	E	A	-2.4883
17	V	A	0.0000
18	E	A	-2.4593
19	C	A	-1.9557
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.1248
23	K	A	-3.2109
24	G	A	-2.6201
25	E	A	-2.9278
26	S	A	-2.1681
27	S	A	-2.4058
28	E	A	-3.1338
29	K	A	-3.1490
30	I	A	0.0000
31	L	A	-2.7907
32	E	A	-3.7397
33	K	A	-3.1693
34	V	A	0.0000
35	R	A	-3.9969
36	E	A	-3.7187
37	M	A	-2.9310
38	I	A	0.0000
39	E	A	-4.0940
40	K	A	-3.3578
41	I	A	0.0000
42	L	A	-2.7309
43	K	A	-3.1948
44	K	A	-2.4997
45	V	A	0.0000
46	E	A	-3.0828
47	C	A	-1.2969
48	D	A	-1.7011
49	G	A	-1.5083
50	Q	A	-2.0108
51	D	A	-2.5723
52	A	A	-2.1575
53	E	A	-2.9927
54	M	A	0.0000
55	I	A	-2.9319
56	Q	A	-3.5133
57	E	A	-3.4521
58	V	A	0.0000
59	R	A	-4.2500
60	E	A	-3.7113
61	M	A	-2.7814
62	L	A	0.0000
63	N	A	-3.6874
64	K	A	-3.5181
65	M	A	0.0000
66	I	A	-2.5284
67	E	A	-3.1425
68	E	A	-2.8748
69	V	A	0.0000
70	E	A	-2.6108
71	C	A	-2.1868
72	K	A	-2.4241
73	L	A	-2.4413
74	K	A	-3.0838
75	K	A	-3.1700
76	G	A	-2.4923
77	E	A	-2.0560
78	S	A	-0.8435
79	S	A	-1.0601
80	S	A	-0.8830
81	V	A	-0.4429
82	I	A	0.0000
83	L	A	-1.5931
84	E	A	-2.6954
85	D	A	-2.6455
86	V	A	0.0000
87	K	A	-3.5472
88	E	A	-3.8313
89	M	A	-2.9178
90	A	A	0.0000
91	K	A	-3.7593
92	K	A	-3.1850
93	I	A	0.0000
94	L	A	-2.3644
95	D	A	-2.6608
96	K	A	-2.0266
97	V	A	0.0000
98	E	A	-2.2119
99	C	A	-0.9821
100	Q	A	-1.7946
101	S	A	-1.7475
102	S	A	-1.7438
103	S	A	-2.1801
104	K	A	-3.3225
105	K	A	-3.5780
106	G	A	-3.0076
107	N	A	-3.1972
108	K	A	-2.9396

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	-2.401	0.072
4.5	-2.5752	0.0
5.0	-2.8051	0.0
5.5	-3.0407	0.0
6.0	-3.2203	0.0
6.5	-3.2935	0.0
7.0	-3.2501	0.0
7.5	-3.1223	0.0
8.0	-2.9503	0.0
8.5	-2.758	0.0
9.0	-2.5537	0.0