Project name: 62e944a1b241fb1

Chain sequence(s)	A: HMVSFSDIESAIQSENTTIGAGNLKIDGIDNFMIIDGKFKTLSELNSLVVKHEDNDNVYLRDVANVSFS
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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62e944a1b241fb1/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)

• Minimal score value: -3.5423
• Maximal score value: 1.9145
• Average score: -0.8932
• Total score value: -61.6337

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	-0.5097
2	M	A	0.5643
3	V	A	0.0000
4	S	A	-0.2849
5	F	A	-0.1100
6	S	A	-0.7705
7	D	A	-1.0837
8	I	A	0.0000
9	E	A	-1.7164
10	S	A	-1.6406
11	A	A	-1.3382
12	I	A	0.0000
13	Q	A	-2.1057
14	S	A	-1.7561
15	E	A	-2.1128
16	N	A	-2.2343
17	T	A	0.0000
18	T	A	-0.1174
19	I	A	1.7409
20	G	A	0.9371
21	A	A	1.3865
22	G	A	0.0000
23	N	A	0.0033
24	L	A	0.0000
25	K	A	-1.9460
26	I	A	0.0000
27	D	A	-1.9191
28	G	A	-1.2991
29	I	A	0.2242
30	D	A	-1.5440
31	N	A	0.0536
32	F	A	1.4915
33	M	A	0.0000
34	I	A	1.9145
35	I	A	0.5899
36	D	A	-0.7865
37	G	A	-1.8562
38	K	A	-2.9259
39	F	A	-2.0619
40	K	A	-2.4207
41	T	A	-0.9907
42	L	A	-0.4510
43	S	A	-1.0169
44	E	A	-1.5468
45	L	A	0.0000
46	N	A	-1.5607
47	S	A	-0.9576
48	L	A	0.0000
49	V	A	-0.5676
50	V	A	0.0000
51	K	A	-1.2830
52	H	A	-2.5711
53	E	A	-3.0404
54	D	A	-3.4170
55	N	A	-3.4528
56	D	A	-3.5423
57	N	A	-2.4005
58	V	A	-1.3671
59	Y	A	-1.0885
60	L	A	0.0000
61	R	A	-2.5590
62	D	A	-2.4439
63	V	A	-1.4790
64	A	A	-2.0487
65	N	A	-2.7796
66	V	A	0.0000
67	S	A	0.1570
68	F	A	1.6622
69	S	A	0.7452

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	-0.5571	4.3496
4.5	-0.6641	4.2641
5.0	-0.794	4.1673
5.5	-0.9263	4.0687
6.0	-1.0413	3.9757
6.5	-1.1273	3.8944
7.0	-1.1884	3.8257
7.5	-1.2366	3.7658
8.0	-1.2774	3.7133
8.5	-1.3071	3.6733
9.0	-1.3159	3.6564