Project name: b35278babfaebab

Chain sequence(s)	A: VLYVGSKTKEGVVHGVTTVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b35278babfaebab/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -3.4436
• Maximal score value: 3.4014
• Average score: 0.0282
• Total score value: 1.7766

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
37	V	A	2.8193
38	L	A	3.4014
39	Y	A	3.1769
40	V	A	2.2955
41	G	A	0.3517
42	S	A	-0.7590
43	K	A	-2.4000
44	T	A	-2.4775
45	K	A	-2.6567
46	E	A	-2.9487
47	G	A	-1.5193
48	V	A	0.1820
49	V	A	1.5676
50	H	A	0.4705
51	G	A	0.2328
52	V	A	1.6785
53	T	A	1.1053
54	T	A	1.3844
55	V	A	1.0430
56	A	A	-0.5858
57	E	A	-2.2060
58	K	A	-3.1494
59	T	A	-2.7479
60	K	A	-3.2750
61	E	A	-3.2042
62	Q	A	-1.6474
63	V	A	0.8277
64	T	A	0.4628
65	N	A	0.0412
66	V	A	0.9660
67	G	A	0.2424
68	G	A	0.3754
69	A	A	1.3737
70	V	A	2.4459
71	V	A	2.7309
72	T	A	1.5639
73	G	A	0.9503
74	V	A	1.9758
75	T	A	1.5210
76	A	A	1.8120
77	V	A	1.9125
78	A	A	0.3291
79	Q	A	-1.1251
80	K	A	-2.1585
81	T	A	-0.7991
82	V	A	0.3866
83	E	A	-0.9476
84	G	A	-0.6127
85	A	A	-0.5010
86	G	A	-0.4321
87	S	A	0.2457
88	I	A	1.5320
89	A	A	1.0121
90	A	A	0.8186
91	A	A	1.0358
92	T	A	1.0486
93	G	A	1.3286
94	F	A	1.6833
95	V	A	0.7708
96	K	A	-1.9142
97	K	A	-3.1758
98	D	A	-3.4436
99	Q	A	-2.6384

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	-0.0397	3.6336
4.5	-0.0978	3.6336
5.0	-0.1674	3.6336
5.5	-0.2253	3.6336
6.0	-0.2439	3.6336
6.5	-0.2073	3.6336
7.0	-0.1234	3.6336
7.5	-0.0123	3.6378
8.0	0.1112	3.7442
8.5	0.2407	3.8517
9.0	0.3742	3.9587