Project name: c39d14b81893ed5

Chain sequence(s)	A: HMDGEPVILAINKIDTVKSKEEILTFIAAYKDILNFAEIIPVSALKEMNIEDVKSSIFKYLPAGPQFYD
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.         (00:00:02)
[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                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c39d14b81893ed5/tmp/folded.pdb                (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)

• Minimal score value: -3.1473
• Maximal score value: 1.6899
• Average score: -0.6174
• Total score value: -42.6015

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	-1.3050
2	M	A	-0.9195
3	D	A	-2.3300
4	G	A	-2.1742
5	E	A	-2.1428
6	P	A	-0.6865
7	V	A	0.3899
8	I	A	0.6903
9	L	A	0.5975
10	A	A	0.0720
11	I	A	-0.0879
12	N	A	-1.4020
13	K	A	-1.6401
14	I	A	-1.4218
15	D	A	-1.4222
16	T	A	-0.9927
17	V	A	-1.5649
18	K	A	-2.3897
19	S	A	-2.3303
20	K	A	-2.7831
21	E	A	-2.6441
22	E	A	-1.8249
23	I	A	-0.7193
24	L	A	0.2840
25	T	A	0.1100
26	F	A	0.7938
27	I	A	0.5238
28	A	A	0.2619
29	A	A	0.3635
30	Y	A	0.4607
31	K	A	-1.2190
32	D	A	-1.1815
33	I	A	1.3157
34	L	A	1.1826
35	N	A	-0.7997
36	F	A	-0.0509
37	A	A	-0.1637
38	E	A	-0.2009
39	I	A	0.5077
40	I	A	0.0000
41	P	A	-0.2074
42	V	A	0.0000
43	S	A	0.0000
44	A	A	-0.8484
45	L	A	-0.1236
46	K	A	-1.9613
47	E	A	-2.3152
48	M	A	-1.7532
49	N	A	-2.2663
50	I	A	-2.0452
51	E	A	-3.1473
52	D	A	-2.6356
53	V	A	-1.3557
54	K	A	-1.7380
55	S	A	-1.1105
56	S	A	0.0000
57	I	A	0.8215
58	F	A	1.5912
59	K	A	-0.1207
60	Y	A	0.8556
61	L	A	1.6899
62	P	A	0.5419
63	A	A	-0.0526
64	G	A	-0.3244
65	P	A	-0.3498
66	Q	A	-0.4302
67	F	A	1.4082
68	Y	A	0.9929
69	D	A	-0.8740

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	0.2269	5.0428
4.5	0.0988	4.9918
5.0	-0.0588	4.913
5.5	-0.2123	4.8172
6.0	-0.3251	4.7141
6.5	-0.3709	4.6085
7.0	-0.3493	4.5022
7.5	-0.283	4.3959
8.0	-0.1934	4.2903
8.5	-0.0888	4.4975
9.0	0.0303	4.7865