Project name: 54a08714a20fbb5

Chain sequence(s)	A: HMTQDSMDLEILKMMKENPKISAEKLAAALGVTTRTIRRHIKMLNNVHYVGRGFSGHWEVDE
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                                          (00:03:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/54a08714a20fbb5/tmp/folded.pdb                (00:03:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:21)

• Minimal score value: -3.9195
• Maximal score value: 0.8054
• Average score: -1.3747
• Total score value: -85.2339

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	-0.8284
2	M	A	-0.4191
3	T	A	-1.1727
4	Q	A	-1.9143
5	D	A	-2.1272
6	S	A	-0.9755
7	M	A	0.0000
8	D	A	0.0000
9	L	A	-0.0684
10	E	A	-1.0217
11	I	A	0.0000
12	L	A	-1.2915
13	K	A	-2.4374
14	M	A	-2.4217
15	M	A	0.0000
16	K	A	-3.9195
17	E	A	-3.7765
18	N	A	-3.5100
19	P	A	-2.5947
20	K	A	-2.5850
21	I	A	0.0000
22	S	A	-1.6517
23	A	A	-2.2611
24	E	A	-3.0157
25	K	A	-2.7583
26	L	A	0.0000
27	A	A	0.0000
28	A	A	-1.0261
29	A	A	-0.6984
30	L	A	-0.3732
31	G	A	-0.3345
32	V	A	-0.2469
33	T	A	-1.3086
34	T	A	-2.4553
35	R	A	-3.1455
36	T	A	-2.0074
37	I	A	0.0000
38	R	A	-3.8253
39	R	A	-3.5027
40	H	A	0.0000
41	I	A	-1.8239
42	K	A	-2.5239
43	M	A	-0.7621
44	L	A	-0.7881
45	N	A	-1.6336
46	N	A	-2.0134
47	V	A	-1.1041
48	H	A	-0.7582
49	Y	A	0.1208
50	V	A	0.0594
51	G	A	-0.7800
52	R	A	-1.6547
53	G	A	-0.4664
54	F	A	0.8054
55	S	A	-0.2765
56	G	A	0.0000
57	H	A	-1.0554
58	W	A	-1.0895
59	E	A	-1.7595
60	V	A	-2.0969
61	D	A	-3.2048
62	E	A	-2.7542

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	-1.7776	2.0229
4.5	-1.8562	2.0251
5.0	-1.9581	2.0317
5.5	-2.0537	2.0494
6.0	-2.1097	2.0876
6.5	-2.1078	2.1476
7.0	-2.0568	2.2187
7.5	-1.9776	2.2912
8.0	-1.8855	2.3625
8.5	-1.7873	2.4328
9.0	-1.6838	2.5019