Project name: 83r

Chain sequence(s)	A: GVNTKKITVDGVEYTVGVVGDKYVASYKEGAQDVITSASSLAELEAKLKANKYSPAAIDAIISTIQALSS
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/11bf487c4b6f347/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -3.2997
• Maximal score value: 1.4811
• Average score: -1.0654
• Total score value: -74.5757

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	G	A	-0.0956
2	V	A	0.8800
3	N	A	-0.2324
4	T	A	-0.8801
5	K	A	-2.2962
6	K	A	-2.7754
7	I	A	-1.4301
8	T	A	-1.3087
9	V	A	-1.1811
10	D	A	-1.9857
11	G	A	-1.3381
12	V	A	-1.1764
13	E	A	-2.3763
14	Y	A	0.0000
15	T	A	-1.4494
16	V	A	0.0000
17	G	A	0.0000
18	V	A	-0.3000
19	V	A	0.2290
20	G	A	-0.9732
21	D	A	-2.1100
22	K	A	-1.4924
23	Y	A	-0.7242
24	V	A	0.3089
25	A	A	0.0000
26	S	A	-0.2528
27	Y	A	-1.6188
28	K	A	-3.2997
29	E	A	-3.2303
30	G	A	-2.2502
31	A	A	-1.8697
32	Q	A	-2.8042
33	D	A	-2.6176
34	V	A	-0.5141
35	I	A	1.4811
36	T	A	0.0000
37	S	A	-0.1195
38	A	A	0.0000
39	S	A	-1.0706
40	S	A	-0.7884
41	L	A	-0.5450
42	A	A	-0.5600
43	E	A	-1.3120
44	L	A	0.0000
45	E	A	-1.8063
46	A	A	-1.7514
47	K	A	-2.1709
48	L	A	0.0000
49	K	A	-3.0540
50	A	A	-2.1835
51	N	A	-2.8087
52	K	A	-2.9315
53	Y	A	-1.9511
54	S	A	-1.4364
55	P	A	-1.2155
56	A	A	-0.9467
57	A	A	0.0000
58	I	A	0.0000
59	D	A	-1.8861
60	A	A	-0.9154
61	I	A	0.0000
62	I	A	-0.7033
63	S	A	-0.8829
64	T	A	-0.9862
65	I	A	0.0000
66	Q	A	-0.9501
67	A	A	-0.4384
68	L	A	-0.5388
69	S	A	-0.5014
70	S	A	-0.4379

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	-0.9151	2.4685
4.5	-1.0165	2.3717
5.0	-1.1353	2.2635
5.5	-1.2492	2.1538
6.0	-1.3332	2.0505
6.5	-1.3664	1.9621
7.0	-1.347	1.8919
7.5	-1.2926	1.8359
8.0	-1.2197	1.7908
8.5	-1.1329	1.7617
9.0	-1.0287	1.7599