Project name: M13_OR10A5D

Chain sequence(s)	A: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
Selected Chain(s)	A,B
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/14df1bb04f02e23/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)

• Minimal score value: -2.0501
• Maximal score value: 4.1028
• Average score: 1.2018
• Total score value: 120.1795

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	A	A	-0.9481
2	D	A	-2.0445
3	S	A	-0.9518
4	P	A	-0.1877
5	P	A	0.5965
6	V	A	2.5786
7	L	A	2.3759
8	R	A	0.6394
9	L	A	1.7147
10	A	A	2.0277
11	F	A	2.1489
12	N	A	0.2012
13	S	A	0.5506
14	L	A	1.2719
15	Q	A	-0.1191
16	A	A	-0.1997
17	S	A	0.0611
18	A	A	0.4181
19	T	A	0.1726
20	E	A	-0.4054
21	Y	A	1.7566
22	I	A	2.6837
23	G	A	1.4806
24	Y	A	2.6449
25	A	A	2.8576
26	W	A	3.4040
27	A	A	3.2849
28	M	A	3.7656
29	V	A	3.9445
30	V	A	3.7473
31	V	A	3.9911
32	I	A	4.1028
33	V	A	3.1933
34	G	A	2.0655
35	A	A	2.0702
36	T	A	2.0264
37	I	A	1.7712
38	G	A	1.1862
39	I	A	1.3736
40	K	A	-0.1313
41	L	A	1.4262
42	F	A	1.5682
43	K	A	-1.0034
44	K	A	-1.2938
45	F	A	0.7933
46	T	A	-0.4324
47	S	A	-1.1261
48	K	A	-1.6862
49	A	A	-0.8245
50	S	A	-0.5130
1	A	B	-0.9277
2	D	B	-2.0501
3	S	B	-0.9742
4	P	B	-0.1503
5	P	B	0.9892
6	V	B	2.8000
7	L	B	2.6739
8	R	B	1.3228
9	L	B	2.2681
10	A	B	2.1653
11	F	B	2.2638
12	N	B	0.2742
13	S	B	0.5667
14	L	B	1.0162
15	Q	B	-0.4122
16	A	B	-0.3423
17	S	B	-0.0476
18	A	B	0.3238
19	T	B	0.1062
20	E	B	-0.2831
21	Y	B	1.7378
22	I	B	2.6405
23	G	B	1.4196
24	Y	B	2.5397
25	A	B	2.7297
26	W	B	3.1142
27	A	B	3.1363
28	M	B	3.4632
29	V	B	3.8963
30	V	B	3.7242
31	V	B	3.9837
32	I	B	4.0529
33	V	B	3.3925
34	G	B	2.1709
35	A	B	2.1496
36	T	B	2.1620
37	I	B	1.9122
38	G	B	1.5181
39	I	B	2.0531
40	K	B	0.3338
41	L	B	1.6794
42	F	B	2.0125
43	K	B	-0.6820
44	K	B	-1.1050
45	F	B	0.9053
46	T	B	-0.3800
47	S	B	-1.0649
48	K	B	-1.6367
49	A	B	-0.8051
50	S	B	-0.4849

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.8922	6.4991
4.5	1.8523	6.4644
5.0	1.8101	6.4202
5.5	1.7811	6.3738
6.0	1.7844	6.3324
6.5	1.8332	6.3029
7.0	1.9229	6.2873
7.5	2.0377	6.281
8.0	2.1654	6.2787
8.5	2.3012	6.2852
9.0	2.4421	6.8663