Project name: b7218306ccfb174

Chain sequence(s)	A: GIVEQCCTSICSLYQLENYCN; C: GIVEQCCTSICSLYQLENYCN; B: FVNQHLCGSHLVEALYLVCGE; E: GIVEQCCTSICSLYQLENYCN; D: FVNQHLCGSHLVEALYLVCGE; G: GIVEQCCTSICSLYQLENYCN; F: FVNQHLCGSHLVEALYLVCGE; I: GIVEQCCTSICSLYQLENYCN; H: FVNQHLCGSHLVEALYLVCGE; J: FVNQHLCGSHLVEALYLVCGE
Selected Chain(s)	A,C,B,E,D,G,F,I,H,J
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7218306ccfb174/tmp/folded.pdb                (00:06:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:13)

• Minimal score value: -2.5132
• Maximal score value: 2.2416
• Average score: 0.1223
• Total score value: 25.684

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	1.2464
2	I	A	0.0000
3	V	A	-0.0074
4	E	A	0.0000
5	Q	A	-1.0478
6	C	A	0.0000
7	C	A	0.5603
8	T	A	0.5237
9	S	A	0.0000
10	I	A	0.6677
11	C	A	0.0000
12	S	A	0.7421
13	L	A	0.0000
14	Y	A	1.9031
15	Q	A	0.0000
16	L	A	1.7566
17	E	A	0.0000
18	N	A	0.0000
19	Y	A	-0.0570
20	C	A	-0.9951
21	N	A	-1.5579
1	F	B	2.0439
2	V	B	0.8547
3	N	B	-1.0048
4	Q	B	0.0000
5	H	B	-1.1533
6	L	B	0.1874
7	C	B	0.6105
8	G	B	0.1018
9	S	B	-0.0747
10	H	B	-0.3109
11	L	B	0.6834
12	V	B	1.6873
13	E	B	0.6607
14	A	B	1.1551
15	L	B	1.6223
16	Y	B	2.2128
17	L	B	1.9632
18	V	B	0.7834
19	C	B	-0.2823
20	G	B	-1.4681
21	E	B	-1.9794
1	G	C	1.2791
2	I	C	0.0000
3	V	C	0.2749
4	E	C	0.0000
5	Q	C	-1.0063
6	C	C	0.0000
7	C	C	0.6690
8	T	C	0.5094
9	S	C	0.0000
10	I	C	0.4441
11	C	C	0.0000
12	S	C	0.1780
13	L	C	0.0000
14	Y	C	1.6925
15	Q	C	0.0000
16	L	C	1.2895
17	E	C	0.0000
18	N	C	0.0000
19	Y	C	-0.5731
20	C	C	-1.4892
21	N	C	-1.7769
1	F	D	2.2416
2	V	D	0.0000
3	N	D	-0.3129
4	Q	D	0.0000
5	H	D	-0.8372
6	L	D	0.0000
7	C	D	0.4944
8	G	D	0.3503
9	S	D	-0.0115
10	H	D	-0.6200
11	L	D	0.0000
12	V	D	0.8154
13	E	D	0.0000
14	A	D	1.1887
15	L	D	0.0000
16	Y	D	1.3976
17	L	D	0.0000
18	V	D	0.0000
19	C	D	-1.0580
20	G	D	-2.0110
21	E	D	-2.3432
1	G	E	1.2043
2	I	E	0.0000
3	V	E	0.3407
4	E	E	0.0000
5	Q	E	-0.8850
6	C	E	0.0000
7	C	E	0.6942
8	T	E	0.5147
9	S	E	0.0000
10	I	E	0.4364
11	C	E	0.0000
12	S	E	0.1336
13	L	E	0.0000
14	Y	E	1.4581
15	Q	E	0.0000
16	L	E	1.0771
17	E	E	0.0000
18	N	E	0.0000
19	Y	E	-0.5701
20	C	E	-1.4858
21	N	E	-1.7778
1	F	F	2.2060
2	V	F	0.0000
3	N	F	-0.2880
4	Q	F	0.0000
5	H	F	-0.8531
6	L	F	0.0000
7	C	F	0.4653
8	G	F	0.3206
9	S	F	0.0021
10	H	F	-0.6445
11	L	F	0.0000
12	V	F	0.5608
13	E	F	0.0000
14	A	F	1.0872
15	L	F	0.0000
16	Y	F	1.2163
17	L	F	0.0000
18	V	F	0.0000
19	C	F	-1.1835
20	G	F	-2.0300
21	E	F	-2.5117
1	G	G	1.3212
2	I	G	0.0000
3	V	G	0.3639
4	E	G	0.0000
5	Q	G	-1.0557
6	C	G	0.0000
7	C	G	0.6703
8	T	G	0.4686
9	S	G	0.0000
10	I	G	0.6083
11	C	G	0.0000
12	S	G	0.2059
13	L	G	0.0000
14	Y	G	1.6455
15	Q	G	0.0000
16	L	G	1.3837
17	E	G	0.0000
18	N	G	0.0000
19	Y	G	-0.4374
20	C	G	-1.4781
21	N	G	-1.5742
1	F	H	2.2170
2	V	H	0.0000
3	N	H	-0.2156
4	Q	H	0.0000
5	H	H	-0.7809
6	L	H	0.0000
7	C	H	0.4364
8	G	H	0.3175
9	S	H	-0.0066
10	H	H	-0.6261
11	L	H	0.0000
12	V	H	0.5521
13	E	H	0.0000
14	A	H	1.0551
15	L	H	0.0000
16	Y	H	1.2284
17	L	H	0.0000
18	V	H	0.0000
19	C	H	-1.1933
20	G	H	-2.0637
21	E	H	-2.5132
1	G	I	0.7082
2	I	I	1.1909
3	V	I	0.0920
4	E	I	-1.6128
5	Q	I	-1.6371
6	C	I	0.1841
7	C	I	0.9653
8	T	I	0.8856
9	S	I	1.1102
10	I	I	2.0821
11	C	I	1.0490
12	S	I	0.7988
13	L	I	1.1194
14	Y	I	2.0419
15	Q	I	1.6138
16	L	I	1.6389
17	E	I	0.3089
18	N	I	-0.4818
19	Y	I	0.4879
20	C	I	-0.0726
21	N	I	-0.8677
1	F	J	2.0721
2	V	J	0.0000
3	N	J	-0.4263
4	Q	J	0.0000
5	H	J	-1.2347
6	L	J	0.0000
7	C	J	0.7010
8	G	J	0.6766
9	S	J	0.4255
10	H	J	0.0665
11	L	J	0.0000
12	V	J	0.8947
13	E	J	0.0000
14	A	J	1.4055
15	L	J	0.0000
16	Y	J	1.2642
17	L	J	0.0000
18	V	J	0.0000
19	C	J	-0.7894
20	G	J	-1.5072
21	E	J	-2.2994

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	0.3959	5.1364
4.5	0.376	5.1364
5.0	0.3504	5.1364
5.5	0.3289	5.1364
6.0	0.3199	5.1364
6.5	0.3221	5.1364
7.0	0.3276	5.1364
7.5	0.3311	5.1364
8.0	0.3327	5.1364
8.5	0.3331	5.1364
9.0	0.333	5.1364