Project name: 318d8644745b98b

Chain sequence(s)	A: GIVEQCCTSICSLYQLENYCN; C: GIVEQCCTSICSLYQLENYCN; B: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; D: FVNQHLCGSHLVEALYLVCGERGFFYTPK
Selected Chain(s)	A,B,C,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                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/318d8644745b98b/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)

• Minimal score value: -2.7663
• Maximal score value: 2.2773
• Average score: -0.2135
• Total score value: -21.3491

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	-1.5200
2	I	A	0.0000
3	V	A	-1.5153
4	E	A	-2.4000
5	Q	A	-1.5526
6	C	A	0.0000
7	C	A	-0.5463
8	T	A	-0.4256
9	S	A	0.3514
10	I	A	1.9527
11	C	A	1.2288
12	S	A	1.3210
13	L	A	2.0263
14	Y	A	1.2634
15	Q	A	0.2426
16	L	A	0.0000
17	E	A	-0.9979
18	N	A	-1.5611
19	Y	A	-0.7969
20	C	A	-1.3867
21	N	A	-1.6791
1	F	B	2.1335
2	V	B	1.9395
3	N	B	0.0954
4	Q	B	-0.4144
5	H	B	0.4348
6	L	B	0.9233
7	C	B	-0.0283
8	G	B	0.0000
9	S	B	-0.2445
10	H	B	-1.0040
11	L	B	0.0000
12	V	B	0.0000
13	E	B	-0.5831
14	A	B	0.2741
15	L	B	0.0000
16	Y	B	0.0000
17	L	B	1.2830
18	V	B	0.6935
19	C	B	0.0000
20	G	B	-1.0650
21	E	B	-2.7446
22	R	B	-2.5835
23	G	B	0.0000
24	F	B	0.0000
25	F	B	1.1046
26	Y	B	0.0000
27	T	B	-0.9475
28	P	B	-1.7582
29	K	B	-2.4851
1	G	C	-1.5122
2	I	C	0.0000
3	V	C	-1.5123
4	E	C	-2.3901
5	Q	C	-1.5801
6	C	C	0.0000
7	C	C	-0.4868
8	T	C	-0.4357
9	S	C	0.3194
10	I	C	1.8943
11	C	C	1.0900
12	S	C	1.2015
13	L	C	1.9864
14	Y	C	1.1868
15	Q	C	-0.0325
16	L	C	0.0000
17	E	C	-0.9120
18	N	C	-1.5605
19	Y	C	-0.9659
20	C	C	0.0000
21	N	C	-1.8511
1	F	D	2.2773
2	V	D	2.0498
3	N	D	0.1717
4	Q	D	-0.0712
5	H	D	0.6618
6	L	D	0.9205
7	C	D	0.0249
8	G	D	0.0000
9	S	D	-0.2940
10	H	D	-1.0537
11	L	D	0.0000
12	V	D	0.0000
13	E	D	-0.7258
14	A	D	0.2427
15	L	D	0.0000
16	Y	D	0.1457
17	L	D	1.3300
18	V	D	0.8462
19	C	D	0.0000
20	G	D	-1.2362
21	E	D	-2.7663
22	R	D	-2.5747
23	G	D	0.0000
24	F	D	0.0000
25	F	D	0.7163
26	Y	D	0.0000
27	T	D	-1.0574
28	P	D	-1.9205
29	K	D	-2.5036

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	0.0461	4.2967
4.5	-0.0039	4.3013
5.0	-0.0658	4.3138
5.5	-0.1214	4.3406
6.0	-0.1565	4.3804
6.5	-0.1682	4.4179
7.0	-0.1625	4.4406
7.5	-0.1462	4.4503
8.0	-0.125	4.4538
8.5	-0.1019	4.4549
9.0	-0.0787	4.4553