Project name: b739dc7c9a265d0

Chain sequence(s)	A: MKFSTILAASTALISVVMAAPVSTETDIDDLPISVPEEALIGFIDLTGDEVSLLPVNNGTHTGILFLNTTIAEAAFADKDDLEKREAEA
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                                          (00:00:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b739dc7c9a265d0/tmp/folded.pdb                (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -4.0647
• Maximal score value: 3.8265
• Average score: 0.0881
• Total score value: 7.841

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	0.9338
2	K	A	0.2486
3	F	A	2.3439
4	S	A	1.6270
5	T	A	1.5995
6	I	A	3.0144
7	L	A	2.6629
8	A	A	1.7427
9	A	A	1.6591
10	S	A	1.6951
11	T	A	1.5616
12	A	A	1.7648
13	L	A	3.1118
14	I	A	3.6499
15	S	A	2.7430
16	V	A	3.8265
17	V	A	3.7824
18	M	A	2.6281
19	A	A	1.5261
20	A	A	0.9234
21	P	A	0.7131
22	V	A	1.2986
23	S	A	-0.2420
24	T	A	-0.8109
25	E	A	-2.1425
26	T	A	-1.7976
27	D	A	-2.4104
28	I	A	-0.1245
29	D	A	-1.9061
30	D	A	-2.3006
31	L	A	0.1461
32	P	A	0.6392
33	I	A	2.0969
34	S	A	0.9673
35	V	A	1.0779
36	P	A	-0.6690
37	E	A	-2.0015
38	E	A	-1.9534
39	A	A	-0.3702
40	L	A	0.9233
41	I	A	1.9499
42	G	A	1.9494
43	F	A	2.8509
44	I	A	2.1365
45	D	A	-0.1074
46	L	A	0.3496
47	T	A	-0.6887
48	G	A	-1.6588
49	D	A	-2.4655
50	E	A	-1.8186
51	V	A	-0.0266
52	S	A	0.9274
53	L	A	2.4923
54	L	A	2.3068
55	P	A	1.4497
56	V	A	0.5425
57	N	A	-1.7097
58	N	A	-2.2474
59	G	A	-1.6716
60	T	A	-1.4357
61	H	A	-1.8381
62	T	A	-0.9703
63	G	A	0.5197
64	I	A	2.6176
65	L	A	2.9330
66	F	A	2.8846
67	L	A	1.7764
68	N	A	0.0230
69	T	A	-0.4253
70	T	A	-0.2767
71	I	A	1.4108
72	A	A	0.3904
73	E	A	-0.8033
74	A	A	-0.0651
75	A	A	0.1926
76	F	A	0.2487
77	A	A	-1.5102
78	D	A	-2.8938
79	K	A	-3.1245
80	D	A	-3.4691
81	D	A	-3.5672
82	L	A	-2.1338
83	E	A	-3.6187
84	K	A	-3.7822
85	R	A	-4.0647
86	E	A	-3.9220
87	A	A	-2.4354
88	E	A	-2.5227
89	A	A	-1.0360

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	1.615	6.2974
4.5	1.4463	6.1964
5.0	1.2346	6.0919
5.5	1.0119	5.9865
6.0	0.807	5.8809
6.5	0.6398	5.7758
7.0	0.5155	5.6729
7.5	0.4242	5.576
8.0	0.3541	5.4942
8.5	0.3031	5.4388
9.0	0.277	5.411