Project name: 1_DIMER_pH6_7nyx_439_487_7nyx_439_487

Chain sequence(s)	A: NAEEWLETFQAKEQQATEALLALEQKLSVADAAHNQFEQAYQLVKNIVG; B: NAEEWLETFQAKEQQATEALLALEQKLSVADAAHNQFEQAYQLVKNIVG
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	No
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7cba93022de700a/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:29)

• Minimal score value: -3.5016
• Maximal score value: 1.4279
• Average score: -1.4999
• Total score value: -146.9875

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	N	A	-2.1902
2	A	A	-1.7666
3	E	A	-3.2163
4	E	A	-3.4849
5	W	A	-2.0386
6	L	A	-2.2829
7	E	A	-2.9574
8	T	A	-1.9079
9	F	A	-1.7612
10	Q	A	-2.2300
11	A	A	-2.1434
12	K	A	-2.8884
13	E	A	-2.6427
14	Q	A	-3.0178
15	Q	A	-2.9668
16	A	A	-2.1925
17	T	A	-1.9689
18	E	A	-2.3547
19	A	A	-1.1399
20	L	A	0.0000
21	L	A	-0.4724
22	A	A	-0.8863
23	L	A	-1.4619
24	E	A	-1.7248
25	Q	A	-1.6653
26	K	A	-1.8465
27	L	A	-1.1476
28	S	A	-0.7477
29	V	A	0.5069
30	A	A	-0.4297
31	D	A	-0.9640
32	A	A	-0.3545
33	A	A	-0.5633
34	H	A	-1.3814
35	N	A	-2.0649
36	Q	A	-2.1906
37	F	A	-1.5586
38	E	A	-2.0214
39	Q	A	-1.9429
40	A	A	-0.8755
41	Y	A	-1.0496
42	Q	A	-1.1696
43	L	A	0.5922
44	V	A	0.1858
45	K	A	-1.4611
46	N	A	-0.6540
47	I	A	1.4279
48	V	A	0.3201
49	G	A	-0.6262
1	N	B	-2.2499
2	A	B	-1.8110
3	E	B	-3.4381
4	E	B	-3.5016
5	W	B	-2.0338
6	L	B	-2.4414
7	E	B	-3.0390
8	T	B	-2.0079
9	F	B	-1.8531
10	Q	B	-2.4110
11	A	B	-2.1864
12	K	B	-3.1314
13	E	B	-2.5812
14	Q	B	-3.0989
15	Q	B	-3.1287
16	A	B	-2.1848
17	T	B	-1.9599
18	E	B	-2.3595
19	A	B	-1.1022
20	L	B	0.0000
21	L	B	-0.3333
22	A	B	-0.8760
23	L	B	-1.6078
24	E	B	-1.7210
25	Q	B	-1.6845
26	K	B	-1.8613
27	L	B	-1.1806
28	S	B	-0.7970
29	V	B	0.4290
30	A	B	-0.5116
31	D	B	-1.1253
32	A	B	-0.4472
33	A	B	-0.7784
34	H	B	-1.6247
35	N	B	-2.2791
36	Q	B	-2.2482
37	F	B	-1.9225
38	E	B	-2.0872
39	Q	B	-2.0958
40	A	B	-1.0056
41	Y	B	-1.1395
42	Q	B	-1.0992
43	L	B	0.5140
44	V	B	0.0747
45	K	B	-1.5552
46	N	B	-0.7029
47	I	B	1.1684
48	V	B	0.0486
49	G	B	-0.6405

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	-0.7806	2.1283
4.5	-0.9073	2.1299
5.0	-1.0827	2.1347
5.5	-1.2702	2.1489
6.0	-1.4266	2.1861
6.5	-1.5153	2.2638
7.0	-1.5209	2.3837
7.5	-1.4615	2.5296
8.0	-1.3679	2.6865
8.5	-1.2591	2.8469
9.0	-1.142	3.0077