Project name: 37e

Chain sequence(s)	A: MTLVEYLESEIAAEEAKAEPNEDLLANLKEMLANQKQIDAIYAKAVSATQSVTADDIATLKELQAKQLELLDAYVALSAQ
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                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed45b978f34528f/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)

• Minimal score value: -3.2879
• Maximal score value: 1.8136
• Average score: -0.8243
• Total score value: -65.9452

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	0.9600
2	T	A	0.3002
3	L	A	0.2524
4	V	A	-0.7052
5	E	A	-1.1377
6	Y	A	-0.2765
7	L	A	0.0000
8	E	A	-2.2580
9	S	A	-1.3693
10	E	A	-1.3599
11	I	A	-1.3917
12	A	A	-1.2398
13	A	A	-1.1650
14	E	A	0.0000
15	E	A	-2.7338
16	A	A	-1.7688
17	K	A	-2.6062
18	A	A	-1.8760
19	E	A	-2.8934
20	P	A	-2.8433
21	N	A	-2.8352
22	E	A	-3.2879
23	D	A	-2.8140
24	L	A	0.0000
25	L	A	-1.9939
26	A	A	-1.7989
27	N	A	0.0000
28	L	A	0.0000
29	K	A	-2.4161
30	E	A	-1.8876
31	M	A	0.0000
32	L	A	-1.4631
33	A	A	-1.4384
34	N	A	0.0000
35	Q	A	-1.5239
36	K	A	-1.9152
37	Q	A	-1.5268
38	I	A	0.0000
39	D	A	-1.0789
40	A	A	-0.6106
41	I	A	0.5723
42	Y	A	1.4146
43	A	A	0.7125
44	K	A	0.2099
45	A	A	1.1468
46	V	A	1.8136
47	S	A	0.4982
48	A	A	-0.0144
49	T	A	-0.5381
50	Q	A	-1.0625
51	S	A	-0.3884
52	V	A	0.5104
53	T	A	-0.2732
54	A	A	-0.2544
55	D	A	-1.4656
56	D	A	-0.4792
57	I	A	0.4248
58	A	A	-0.9311
59	T	A	-1.3178
60	L	A	-1.2120
61	K	A	-2.6148
62	E	A	-2.7390
63	L	A	-1.7989
64	Q	A	-1.8699
65	A	A	-1.6093
66	K	A	-1.8589
67	Q	A	0.0000
68	L	A	-0.0098
69	E	A	-1.7664
70	L	A	-0.6639
71	L	A	0.2372
72	D	A	-1.0411
73	A	A	-0.2905
74	Y	A	0.5881
75	V	A	1.4122
76	A	A	0.5154
77	L	A	-0.2775
78	S	A	0.0948
79	A	A	0.0230
80	Q	A	-0.9398

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	-0.0979	2.2416
4.5	-0.2484	2.1607
5.0	-0.4442	2.1018
5.5	-0.651	2.0446
6.0	-0.8319	2.0027
6.5	-0.9557	1.9862
7.0	-1.0118	1.992
7.5	-1.0167	2.01
8.0	-0.9937	2.0339
8.5	-0.9541	2.0705
9.0	-0.8977	2.122