Project name: 11768ce7306ffd

Chain sequence(s)	A: AVSRLEEEMRKLQATVQELQKRLDRLEETVQAK; C: AVSRLEEEMRKLQATVQELQKRLDRLEETVQAK; B: AVSRLEEEMRKLQATVQELQKRLDRLEETVQAK
Selected Chain(s)	A,B,C
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:03:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/11768ce7306ffd/tmp/folded.pdb                 (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:47)

• Minimal score value: -4.3666
• Maximal score value: 0.0
• Average score: -2.1189
• Total score value: -209.7746

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	A	A	-0.6406
2	V	A	-0.6926
3	S	A	-1.7648
4	R	A	-2.9503
5	L	A	0.0000
6	E	A	-3.5992
7	E	A	-4.3166
8	E	A	-3.6371
9	M	A	0.0000
10	R	A	-4.0581
11	K	A	-3.6728
12	L	A	0.0000
13	Q	A	-2.8066
14	A	A	-2.2535
15	T	A	-2.0985
16	V	A	0.0000
17	Q	A	-2.7669
18	E	A	-3.1835
19	L	A	0.0000
20	Q	A	-2.6841
21	K	A	-3.5173
22	R	A	-2.9786
23	L	A	0.0000
24	D	A	-3.0665
25	R	A	-3.5890
26	L	A	0.0000
27	E	A	-2.8338
28	E	A	-3.4378
29	T	A	-2.4457
30	V	A	-2.2592
31	Q	A	-2.5794
32	A	A	-1.8506
33	K	A	-2.6014
1	A	B	-0.5544
2	V	B	-0.5834
3	S	B	-1.6198
4	R	B	-2.7292
5	L	B	0.0000
6	E	B	-3.2776
7	E	B	-4.0916
8	E	B	-3.4151
9	M	B	0.0000
10	R	B	-3.7385
11	K	B	-3.4571
12	L	B	0.0000
13	Q	B	-2.1568
14	A	B	-1.9454
15	T	B	-1.8637
16	V	B	0.0000
17	Q	B	-2.4301
18	E	B	-2.7274
19	L	B	0.0000
20	Q	B	-2.5324
21	K	B	-2.9206
22	R	B	-2.8362
23	L	B	0.0000
24	D	B	-3.2055
25	R	B	-3.6460
26	L	B	0.0000
27	E	B	-2.7743
28	E	B	-3.5291
29	T	B	-2.5762
30	V	B	0.0000
31	Q	B	-2.5986
32	A	B	-1.8874
33	K	B	-2.6663
1	A	C	-0.6215
2	V	C	-0.6904
3	S	C	-1.7295
4	R	C	-3.0097
5	L	C	0.0000
6	E	C	-3.3960
7	E	C	-4.3666
8	E	C	-4.0687
9	M	C	0.0000
10	R	C	-3.8954
11	K	C	-3.6461
12	L	C	0.0000
13	Q	C	-2.2674
14	A	C	-2.0272
15	T	C	-1.9262
16	V	C	0.0000
17	Q	C	-2.6681
18	E	C	-3.0317
19	L	C	0.0000
20	Q	C	-2.8819
21	K	C	-3.7489
22	R	C	-3.1645
23	L	C	0.0000
24	D	C	-3.7833
25	R	C	-4.0017
26	L	C	0.0000
27	E	C	-3.2040
28	E	C	-3.7059
29	T	C	-2.6443
30	V	C	0.0000
31	Q	C	-2.6851
32	A	C	-1.9201
33	K	C	-2.6432

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	-2.6112	0.0
4.5	-2.7354	0.0
5.0	-2.9086	0.0
5.5	-3.0962	0.0
6.0	-3.2549	0.0
6.5	-3.3467	0.0
7.0	-3.3567	0.0
7.5	-3.3024	0.0
8.0	-3.2138	0.0
8.5	-3.1095	0.0
9.0	-2.9965	0.0