Project name: e41d9ae86cef086

Chain sequence(s)	A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
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]                                                (00:00:02)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e41d9ae86cef086/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.0491
• Maximal score value: 1.8645
• Average score: -0.5874
• Total score value: -51.6904

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	0.0901
2	T	A	0.1089
3	I	A	0.0000
4	L	A	0.8924
5	S	A	0.3352
6	T	A	0.4719
7	F	A	0.1634
8	T	A	-0.1633
9	S	A	-0.3290
10	F	A	0.0000
11	S	A	-1.3130
12	N	A	-1.8031
13	P	A	-1.7780
14	P	A	-1.7578
15	K	A	-3.0491
16	L	A	0.0000
17	N	A	-2.5248
18	K	A	-2.6647
19	S	A	-1.8499
20	S	A	-0.6535
21	F	A	0.0633
22	S	A	-0.2904
23	S	A	-0.3327
24	S	A	-0.4514
25	T	A	-0.5234
26	G	A	-0.6666
27	S	A	-0.4803
28	S	A	-0.2837
29	L	A	0.2391
30	S	A	-0.6781
31	M	A	0.0000
32	G	A	-1.7182
33	S	A	-1.6331
34	N	A	-2.0957
35	S	A	-0.9946
36	F	A	-0.2201
37	A	A	-0.1056
38	W	A	-0.1789
39	G	A	-0.7886
40	G	A	-0.8269
41	G	A	-1.3520
42	W	A	0.0000
43	G	A	-1.5947
44	G	A	-1.1173
45	F	A	-0.2626
46	G	A	-0.8735
47	G	A	-1.4697
48	P	A	-1.4682
49	K	A	-2.6094
50	G	A	-1.9182
51	G	A	-1.4369
52	S	A	-1.2772
53	F	A	0.0000
54	N	A	-1.1604
55	V	A	0.0000
56	D	A	-0.3081
57	I	A	0.0000
58	A	A	-0.6085
59	G	A	-1.1958
60	N	A	-1.4350
61	L	A	0.1863
62	I	A	0.0000
63	W	A	-0.1356
64	G	A	0.0000
65	V	A	-0.5088
66	Y	A	0.0000
67	G	A	0.9092
68	F	A	1.2160
69	I	A	1.8645
70	R	A	-0.3176
71	G	A	-0.4321
72	G	A	0.2213
73	V	A	1.6397
74	G	A	1.4369
75	L	A	1.7407
76	V	A	1.7496
77	K	A	-0.1740
78	W	A	-0.1513
79	R	A	-1.0958
80	G	A	-1.0101
81	L	A	0.0000
82	Q	A	-1.1071
83	K	A	-1.8307
84	G	A	-1.2022
85	C	A	-1.2763
86	K	A	-2.0176
87	Q	A	-2.0105
88	P	A	-1.5072

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	-0.5209	2.3376
4.5	-0.5238	2.3376
5.0	-0.5256	2.3376
5.5	-0.5217	2.3376
6.0	-0.504	2.3376
6.5	-0.4642	2.3376
7.0	-0.4031	2.3376
7.5	-0.3298	2.3376
8.0	-0.2514	2.3376
8.5	-0.171	2.3376
9.0	-0.0898	2.4671