Project name: a98dab6c478f0c0

Chain sequence(s)	A: GIVEQCCTSICSLYQLENYCN; C: GIVEQCCTSICSLYQLENYCN; B: FVNQHLCGSHLVEALYLVCGERGFFYTPKT; D: FVNQHLCGSHLVEALYLVCGERGFFYTPKT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a98dab6c478f0c0/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -2.6154
• Maximal score value: 2.6724
• Average score: -0.4121
• Total score value: -42.0313

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	-1.1015
2	I	A	0.0000
3	V	A	-0.5824
4	E	A	-0.8599
5	Q	A	-0.4559
6	C	A	0.0000
7	C	A	-0.1489
8	T	A	-0.1040
9	S	A	0.0261
10	I	A	0.3169
11	C	A	0.0000
12	S	A	0.4479
13	L	A	0.8345
14	Y	A	0.9591
15	Q	A	-0.5333
16	L	A	0.0000
17	E	A	-0.8704
18	N	A	-1.2353
19	Y	A	-0.1383
20	C	A	-0.8003
21	N	A	-1.4798
1	F	B	2.6724
2	V	B	2.1276
3	N	B	0.0670
4	Q	B	-0.4632
5	H	B	-1.0827
6	L	B	0.0000
7	C	B	-0.2261
8	G	B	-0.4665
9	S	B	-0.9131
10	H	B	-1.6823
11	L	B	0.0000
12	V	B	0.0000
13	E	B	-1.5183
14	A	B	0.0000
15	L	B	0.0000
16	Y	B	0.0684
17	L	B	1.1668
18	V	B	0.5830
19	C	B	0.0000
20	G	B	-0.8315
21	E	B	-2.5928
22	R	B	-2.4448
23	G	B	0.0000
24	F	B	0.0000
25	F	B	1.2562
26	Y	B	0.0000
27	T	B	-0.8099
28	P	B	-1.6638
29	K	B	-2.4379
30	T	B	-1.5656
1	G	C	-1.1425
2	I	C	0.0000
3	V	C	-0.9273
4	E	C	-1.9824
5	Q	C	-1.3371
6	C	C	0.0000
7	C	C	-0.8271
8	T	C	-0.7562
9	S	C	-0.8883
10	I	C	-0.2303
11	C	C	0.0000
12	S	C	0.5794
13	L	C	1.5165
14	Y	C	1.0408
15	Q	C	-0.2755
16	L	C	0.0000
17	E	C	-1.2341
18	N	C	-1.6981
19	Y	C	-0.9914
20	C	C	-1.3887
21	N	C	-1.8476
1	F	D	2.5406
2	V	D	2.2426
3	N	D	0.2317
4	Q	D	-1.1511
5	H	D	-1.4994
6	L	D	0.0000
7	C	D	-0.5895
8	G	D	-0.5954
9	S	D	-1.0019
10	H	D	-1.7610
11	L	D	0.0000
12	V	D	0.0000
13	E	D	-1.7250
14	A	D	-0.1682
15	L	D	0.0000
16	Y	D	0.0716
17	L	D	1.2634
18	V	D	0.6616
19	C	D	0.0000
20	G	D	-0.7447
21	E	D	-2.5904
22	R	D	-2.4293
23	G	D	0.0000
24	F	D	0.0000
25	F	D	0.6885
26	Y	D	0.0000
27	T	D	-0.9092
28	P	D	-1.8327
29	K	D	-2.6154
30	T	D	-1.2456

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	-0.2173	4.8849
4.5	-0.2712	4.8849
5.0	-0.3394	4.8849
5.5	-0.4022	4.8849
6.0	-0.4432	4.8849
6.5	-0.4569	4.8849
7.0	-0.4479	4.8849
7.5	-0.4259	4.8848
8.0	-0.3987	4.8848
8.5	-0.3699	4.8846
9.0	-0.3412	4.8841