Project name: 481b5e62ba1c09c

Chain sequence(s)	A: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK
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                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/481b5e62ba1c09c/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -3.1925
• Maximal score value: 2.8046
• Average score: 0.0023
• Total score value: 0.1351

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
38	L	A	2.2265
39	Y	A	2.8046
40	V	A	2.4613
41	G	A	0.7948
42	S	A	-0.1395
43	K	A	-2.0768
44	T	A	-1.9169
45	K	A	-3.0077
46	E	A	-3.1925
47	G	A	-1.5936
48	V	A	0.0039
49	V	A	1.7644
50	H	A	0.2094
51	G	A	0.4586
52	V	A	1.6431
53	A	A	1.1778
54	T	A	1.0520
55	V	A	1.1328
56	A	A	-0.4324
57	E	A	-2.1906
58	K	A	-2.7793
59	T	A	-2.5883
60	K	A	-3.1209
61	E	A	-2.9077
62	Q	A	-1.8230
63	V	A	0.0065
64	T	A	0.0194
65	N	A	-0.0347
66	V	A	0.8729
67	G	A	0.1241
68	G	A	0.0872
69	A	A	0.8503
70	V	A	1.8440
71	V	A	2.4893
72	T	A	1.1936
73	G	A	0.8983
74	V	A	2.2341
75	T	A	1.1306
76	A	A	1.4398
77	V	A	1.7761
78	A	A	0.0782
79	Q	A	-1.8518
80	K	A	-2.6535
81	T	A	-1.2944
82	V	A	0.2815
83	E	A	-1.4336
84	G	A	-1.1977
85	A	A	-0.6309
86	G	A	-0.7759
87	S	A	0.1743
88	I	A	2.0287
89	A	A	1.5674
90	A	A	0.8146
91	A	A	0.8362
92	T	A	0.5225
93	G	A	0.6644
94	F	A	2.0633
95	V	A	1.3952
96	K	A	-1.2200
97	K	A	-2.1249

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	-0.0059	4.2869
4.5	-0.0469	4.2878
5.0	-0.1036	4.2906
5.5	-0.1571	4.2989
6.0	-0.1825	4.3213
6.5	-0.1588	4.3708
7.0	-0.0813	4.4519
7.5	0.0346	4.5543
8.0	0.1691	4.6663
8.5	0.3104	4.7816
9.0	0.453	4.8976