Project name: 6a92f0fe4e5cc66

Chain sequence(s)	A: GIVEQCCTSICSLYQLENYCN; C: GIVEQCCTSICSLYQLENYCN; B: FVNQHLCGSHLVEALYLVCGERGFFYTPKA; D: FVNQHLCGSHLVEALYLVCGERGFFYTPKA
Selected Chain(s)	A,C,B,D
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6a92f0fe4e5cc66/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)

• Minimal score value: -2.8335
• Maximal score value: 2.3797
• Average score: -0.4338
• Total score value: -44.2482

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	-1.3627
2	I	A	0.0000
3	V	A	0.0000
4	E	A	-2.5759
5	Q	A	-1.6029
6	C	A	0.0000
7	C	A	-0.3510
8	T	A	-0.3071
9	S	A	0.3675
10	I	A	1.8913
11	C	A	1.0984
12	S	A	1.2301
13	L	A	1.8933
14	Y	A	1.1489
15	Q	A	-0.0566
16	L	A	0.0000
17	E	A	-1.1539
18	N	A	-1.5785
19	Y	A	-0.5350
20	C	A	-1.1599
21	N	A	-1.6350
1	F	B	1.7320
2	V	B	0.4908
3	N	B	-0.6609
4	Q	B	-1.2772
5	H	B	-1.1070
6	L	B	0.3382
7	C	B	-0.2966
8	G	B	0.0000
9	S	B	-0.5256
10	H	B	-1.3128
11	L	B	0.0000
12	V	B	0.0000
13	E	B	-1.4488
14	A	B	-0.1338
15	L	B	0.0000
16	Y	B	-0.0486
17	L	B	1.4087
18	V	B	0.8669
19	C	B	0.0000
20	G	B	-1.0536
21	E	B	-2.7518
22	R	B	-2.6769
23	G	B	0.0000
24	F	B	0.0000
25	F	B	1.7323
26	Y	B	0.0000
27	T	B	-0.8646
28	P	B	-1.8447
29	K	B	-2.4284
30	A	B	-1.3758
1	G	C	-1.2312
2	I	C	0.0000
3	V	C	-1.0880
4	E	C	-2.2404
5	Q	C	-1.6530
6	C	C	0.0000
7	C	C	-0.7689
8	T	C	-0.8436
9	S	C	-0.7201
10	I	C	-0.3575
11	C	C	0.0000
12	S	C	0.4663
13	L	C	1.0182
14	Y	C	0.6370
15	Q	C	-0.5896
16	L	C	0.0000
17	E	C	-1.0752
18	N	C	-1.5575
19	Y	C	-0.8377
20	C	C	-1.2876
21	N	C	-1.6885
1	F	D	2.3797
2	V	D	1.6699
3	N	D	-0.2962
4	Q	D	-0.6669
5	H	D	-1.1924
6	L	D	0.0000
7	C	D	-0.4967
8	G	D	-0.2480
9	S	D	-0.7554
10	H	D	-1.4089
11	L	D	0.0000
12	V	D	0.0000
13	E	D	-0.8454
14	A	D	0.0000
15	L	D	0.0000
16	Y	D	-0.0468
17	L	D	1.1323
18	V	D	0.7749
19	C	D	0.0000
20	G	D	-1.2826
21	E	D	-2.8335
22	R	D	-2.5527
23	G	D	0.0000
24	F	D	0.0000
25	F	D	0.7815
26	Y	D	0.0000
27	T	D	-0.9034
28	P	D	-1.7851
29	K	D	-2.5813
30	A	D	-1.3467

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	-0.2092	4.5606
4.5	-0.2643	4.5606
5.0	-0.3303	4.5606
5.5	-0.3883	4.5606
6.0	-0.4254	4.5606
6.5	-0.4393	4.5606
7.0	-0.4339	4.5606
7.5	-0.4156	4.5606
8.0	-0.3911	4.5606
8.5	-0.3642	4.5606
9.0	-0.337	4.5606