Project name: 3a71c7bce7827a8

Chain sequence(s)	A: HMVDQVEIVLQINGKVRGRIMVPAEIDKAALEKLALEDPHIQELIGTGTVRKVIAVPGHLVNVVV
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a71c7bce7827a8/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -3.1664
• Maximal score value: 0.7132
• Average score: -1.051
• Total score value: -68.3143

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	-0.2559
2	M	A	0.7132
3	V	A	0.4387
4	D	A	-1.5525
5	Q	A	-1.7518
6	V	A	-1.5832
7	E	A	-2.0115
8	I	A	0.0000
9	V	A	-0.8375
10	L	A	0.0000
11	Q	A	-0.8567
12	I	A	0.0000
13	N	A	-1.3512
14	G	A	-1.4417
15	K	A	-1.7959
16	V	A	-0.4553
17	R	A	-1.2771
18	G	A	-1.2858
19	R	A	-1.8118
20	I	A	-0.6425
21	M	A	-0.4061
22	V	A	0.0000
23	P	A	-1.3397
24	A	A	-1.8696
25	E	A	-2.7122
26	I	A	0.0000
27	D	A	-3.1664
28	K	A	-2.9641
29	A	A	-2.0110
30	A	A	-1.7673
31	L	A	0.0000
32	E	A	-2.3454
33	K	A	-2.4804
34	L	A	-1.2413
35	A	A	0.0000
36	L	A	-1.4791
37	E	A	-2.5310
38	D	A	-1.8754
39	P	A	-1.7693
40	H	A	-1.9386
41	I	A	0.0000
42	Q	A	-2.5550
43	E	A	-2.4130
44	L	A	-0.8055
45	I	A	-0.4956
46	G	A	-1.1648
47	T	A	-0.5219
48	G	A	-0.2713
49	T	A	-0.3686
50	V	A	-0.3706
51	R	A	-2.0647
52	K	A	-2.0989
53	V	A	-0.7939
54	I	A	0.2720
55	A	A	0.0000
56	V	A	-0.0712
57	P	A	-1.4159
58	G	A	-1.4139
59	H	A	-0.9210
60	L	A	-0.1705
61	V	A	0.0000
62	N	A	-0.3557
63	V	A	0.0000
64	V	A	-0.6379
65	V	A	-0.0210

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	-0.9904	1.1851
4.5	-1.0858	0.966
5.0	-1.2039	0.7183
5.5	-1.3199	0.4806
6.0	-1.4066	0.3735
6.5	-1.4479	0.3801
7.0	-1.446	0.3485
7.5	-1.4136	0.3643
8.0	-1.3629	0.543
8.5	-1.2994	0.7278
9.0	-1.2232	0.9136