Project name: 3ee8fd70fbb3ebc

Chain sequence(s)	A: HMADTMTIAVQINGKTRGTIEVDSGLDKENIFNNIQENEQFIKYLENGNIIKKIYVPNRLVNFVI
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ee8fd70fbb3ebc/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)

• Minimal score value: -3.7279
• Maximal score value: 1.1624
• Average score: -1.3684
• Total score value: -88.9456

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	H	A	-0.7213
2	M	A	0.1065
3	A	A	-0.9717
4	D	A	-2.1012
5	T	A	-1.9678
6	M	A	0.0000
7	T	A	-1.5684
8	I	A	0.0000
9	A	A	-1.0067
10	V	A	0.0000
11	Q	A	-1.3271
12	I	A	0.0000
13	N	A	-1.5276
14	G	A	-1.7729
15	K	A	-2.5518
16	T	A	-1.7226
17	R	A	-1.8850
18	G	A	-1.1202
19	T	A	-1.0611
20	I	A	0.0000
21	E	A	-2.2595
22	V	A	0.0000
23	D	A	-2.3763
24	S	A	-2.0648
25	G	A	-1.5483
26	L	A	-1.8036
27	D	A	-3.0000
28	K	A	-3.2238
29	E	A	-3.7279
30	N	A	-3.2133
31	I	A	0.0000
32	F	A	0.0000
33	N	A	-3.1445
34	N	A	-3.3287
35	I	A	0.0000
36	Q	A	-2.6968
37	E	A	-3.3792
38	N	A	-2.9998
39	E	A	-3.2576
40	Q	A	-2.7253
41	F	A	0.0000
42	I	A	-2.4912
43	K	A	-2.9346
44	Y	A	-1.5593
45	L	A	0.0000
46	E	A	-2.8692
47	N	A	-2.5508
48	G	A	-1.5149
49	N	A	-1.1248
50	I	A	0.0157
51	I	A	1.1624
52	K	A	-0.8380
53	K	A	-1.1026
54	I	A	0.0354
55	Y	A	-0.4175
56	V	A	-0.1615
57	P	A	-1.2388
58	N	A	-2.0339
59	R	A	-2.1517
60	L	A	-0.6077
61	V	A	0.0000
62	N	A	-0.7592
63	F	A	0.0000
64	V	A	0.1058
65	I	A	0.0391

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.0742	1.1809
4.5	-1.172	1.1836
5.0	-1.2971	1.1919
5.5	-1.4274	1.2167
6.0	-1.535	1.2826
6.5	-1.5974	1.4228
7.0	-1.6085	1.6442
7.5	-1.5799	1.9175
8.0	-1.5272	2.2131
8.5	-1.4579	2.5163
9.0	-1.3743	2.8207