Project name: 8441623a0159c24

Chain sequence(s)	A: HHHHHHTHHHHYHGGEHHHH; C: HHHHHHTHHHHYHGGEHHHH; B: HHHHHHTHHHHYHGGEHHHH; E: HHHHHHTHHHHYHGGEHHHH; D: HHHHHHTHHHHYHGGEHHHH; F: HHHHHHTHHHHYHGGEHHHH
Selected Chain(s)	A,C,B,E,D,F
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.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8441623a0159c24/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)

• Minimal score value: -2.9946
• Maximal score value: 0.4812
• Average score: -1.523
• Total score value: -182.7601

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	H	A	-2.4131
2	H	A	-2.4046
3	H	A	-2.1398
4	H	A	-1.7155
5	H	A	-1.4786
6	H	A	-1.4306
7	T	A	-1.2709
8	H	A	-1.6504
9	H	A	-1.8799
10	H	A	-1.4127
11	H	A	-0.8009
12	Y	A	0.1233
13	H	A	-0.3728
14	G	A	-0.8801
15	G	A	0.0000
16	E	A	-2.3352
17	H	A	-2.2074
18	H	A	-2.4194
19	H	A	-2.5607
20	H	A	-2.5372
1	H	B	-2.2178
2	H	B	-1.8470
3	H	B	-1.5834
4	H	B	-1.0619
5	H	B	-0.9139
6	H	B	-0.8748
7	T	B	-0.6578
8	H	B	-0.9976
9	H	B	-1.2279
10	H	B	-0.9678
11	H	B	-0.5238
12	Y	B	0.4184
13	H	B	-0.2238
14	G	B	0.0000
15	G	B	0.0000
16	E	B	-1.6122
17	H	B	-1.5029
18	H	B	-1.7542
19	H	B	-1.9979
20	H	B	-2.3744
1	H	C	-2.1641
2	H	C	-1.8762
3	H	C	-1.5366
4	H	C	-0.9776
5	H	C	-0.9543
6	H	C	-0.8129
7	T	C	-0.6596
8	H	C	-0.9565
9	H	C	-1.2373
10	H	C	-0.9638
11	H	C	-0.5417
12	Y	C	0.4812
13	H	C	-0.2285
14	G	C	0.0000
15	G	C	0.0000
16	E	C	-1.6896
17	H	C	-1.4571
18	H	C	-1.8061
19	H	C	-2.0186
20	H	C	-2.3691
1	H	D	-2.3630
2	H	D	-2.1634
3	H	D	-2.0324
4	H	D	-1.5608
5	H	D	-1.3713
6	H	D	-1.2165
7	T	D	-1.1133
8	H	D	-1.4415
9	H	D	-1.8369
10	H	D	-1.4835
11	H	D	-0.9664
12	Y	D	0.0496
13	H	D	-0.3458
14	G	D	0.0000
15	G	D	0.0000
16	E	D	-2.2414
17	H	D	-2.2427
18	H	D	-2.5047
19	H	D	-2.4180
20	H	D	-2.5512
1	H	E	-2.1635
2	H	E	-2.4195
3	H	E	-2.4138
4	H	E	-1.9013
5	H	E	-1.9671
6	H	E	-1.5699
7	T	E	-1.2925
8	H	E	-1.8796
9	H	E	-2.3946
10	H	E	-2.0489
11	H	E	-1.5463
12	Y	E	0.0682
13	H	E	-0.9202
14	G	E	-0.9994
15	G	E	-1.6053
16	E	E	-2.9946
17	H	E	-2.6262
18	H	E	-2.8315
19	H	E	-2.5315
20	H	E	-2.2289
1	H	F	-2.1209
2	H	F	-2.5814
3	H	F	-2.5431
4	H	F	-2.3269
5	H	F	-1.9577
6	H	F	-2.0992
7	T	F	-1.5261
8	H	F	-2.2090
9	H	F	-2.4778
10	H	F	-1.9187
11	H	F	-1.0472
12	Y	F	0.3381
13	H	F	-0.7193
14	G	F	-1.1556
15	G	F	-1.7857
16	E	F	-2.9277
17	H	F	-2.7774
18	H	F	-2.4949
19	H	F	-2.5660
20	H	F	-2.3184

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	-4.1054	0.0
4.5	-4.1005	0.0
5.0	-4.0557	0.0
5.5	-3.9203	0.0
6.0	-3.6673	0.0
6.5	-3.3521	0.0
7.0	-3.0864	0.0
7.5	-2.9309	0.0
8.0	-2.8632	0.0
8.5	-2.8387	0.0
9.0	-2.8307	0.0