Project name: d008fc9526ad48b

Chain sequence(s)	A: TAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAEVAKIKAKNQ; B: TAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAEVAKIKAKNQ
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]                                                (00:00:01)
[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]       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/d008fc9526ad48b/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)

• Minimal score value: -4.1957
• Maximal score value: 0.0
• Average score: -2.3635
• Total score value: -231.6217

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	T	A	-1.5104
2	A	A	-2.1090
3	E	A	-2.3856
4	E	A	-2.1142
5	A	A	0.0000
6	V	A	-0.3425
7	Q	A	-1.8480
8	K	A	-2.2331
9	E	A	-1.8459
10	T	A	-1.7728
11	E	A	-2.2943
12	I	A	-2.2071
13	K	A	-2.6502
14	E	A	-3.3540
15	D	A	-2.4911
16	Y	A	-1.9621
17	T	A	-2.3839
18	K	A	-3.1412
19	Q	A	-2.3957
20	A	A	-2.3526
21	E	A	-3.8647
22	D	A	-3.7035
23	I	A	-2.9578
24	K	A	-3.9388
25	K	A	-4.0456
26	T	A	-2.8463
27	T	A	-2.6942
28	D	A	-3.5140
29	Q	A	-3.0301
30	Y	A	-2.0168
31	K	A	-2.4988
32	S	A	-2.0413
33	D	A	-1.7005
34	V	A	-1.5214
35	A	A	-1.2333
36	A	A	-1.1305
37	H	A	-1.8469
38	E	A	-2.1087
39	A	A	-1.6041
40	E	A	-2.1983
41	V	A	0.0000
42	A	A	-1.5330
43	K	A	-2.7278
44	I	A	-2.1534
45	K	A	-2.3711
46	A	A	-2.3058
47	K	A	-3.0400
48	N	A	-3.1423
49	Q	A	-2.3560
1	T	B	-1.5572
2	A	B	-2.3122
3	E	B	-2.7223
4	E	B	-2.8165
5	A	B	0.0000
6	V	B	-0.6745
7	Q	B	-2.2908
8	K	B	-2.6126
9	E	B	-2.2155
10	T	B	-2.2219
11	E	B	-2.9107
12	I	B	-2.4419
13	K	B	-2.8519
14	E	B	-3.6679
15	D	B	-2.9646
16	Y	B	-2.3647
17	T	B	-2.6048
18	K	B	-3.5939
19	Q	B	-3.0214
20	A	B	-2.8008
21	E	B	-4.0467
22	D	B	-3.9687
23	I	B	-3.0446
24	K	B	-4.1593
25	K	B	-4.1957
26	T	B	-2.8046
27	T	B	-2.7742
28	D	B	-3.5515
29	Q	B	-3.0598
30	Y	B	-2.1367
31	K	B	-2.4832
32	S	B	-2.0182
33	D	B	-1.8583
34	V	B	-1.4172
35	A	B	-1.0892
36	A	B	-1.1279
37	H	B	-1.7113
38	E	B	-1.8718
39	A	B	-1.3762
40	E	B	-2.1665
41	V	B	0.0000
42	A	B	-1.5170
43	K	B	-2.9796
44	I	B	-2.3365
45	K	B	-2.3882
46	A	B	-2.4299
47	K	B	-3.1556
48	N	B	-3.2077
49	Q	B	-2.5808

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	-2.2497	0.1311
4.5	-2.4591	0.0
5.0	-2.7211	0.0
5.5	-2.9795	0.0
6.0	-3.1688	0.0
6.5	-3.2345	0.0
7.0	-3.172	0.0
7.5	-3.0244	0.0
8.0	-2.8347	0.0
8.5	-2.6217	0.0
9.0	-2.387	0.0