Project name: 10d90bf3ad42601

Chain sequence(s)	A: HHHHHHHTHHHHYHGGEHHHHHHSSHH; C: HHHHHHHTHHHHYHGGEHHHHHHSSHH; B: HHHHHHHTHHHHYHGGEHHHHHHSSHH; E: HHHHHHHTHHHHYHGGEHHHHHHSSHH; D: HHHHHHHTHHHHYHGGEHHHHHHSSHH; F: HHHHHHHTHHHHYHGGEHHHHHHSSHH
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]                                                (00:00:01)
[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                                          (00:03:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10d90bf3ad42601/tmp/folded.pdb                (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:21)

• Minimal score value: -3.3664
• Maximal score value: 0.4121
• Average score: -1.6565
• Total score value: -268.3509

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	-2.3424
2	H	A	-2.6825
3	H	A	-2.6966
4	H	A	-2.3290
5	H	A	-2.3781
6	H	A	-1.8888
7	H	A	-1.6667
8	T	A	-1.3435
9	H	A	-1.7569
10	H	A	-1.6548
11	H	A	-1.7537
12	H	A	-1.0900
13	Y	A	0.1144
14	H	A	-1.1462
15	G	A	-1.4485
16	G	A	-2.2042
17	E	A	-3.1992
18	H	A	-2.9607
19	H	A	-2.6478
20	H	A	-2.7042
21	H	A	-2.7948
22	H	A	-2.6718
23	H	A	-2.1147
24	S	A	-1.4298
25	S	A	-1.5169
26	H	A	-2.1346
27	H	A	-2.1530
1	H	B	-2.4822
2	H	B	-2.5100
3	H	B	-2.3532
4	H	B	-2.0313
5	H	B	-1.9378
6	H	B	-1.5284
7	H	B	-1.2991
8	T	B	0.0000
9	H	B	-1.3326
10	H	B	-1.5210
11	H	B	-1.4411
12	H	B	-0.8367
13	Y	B	-0.1066
14	H	B	-0.7139
15	G	B	-1.2510
16	G	B	-1.9342
17	E	B	-2.7406
18	H	B	-2.5445
19	H	B	-2.4194
20	H	B	-2.2427
21	H	B	-2.2464
22	H	B	-2.2394
23	H	B	-1.7620
24	S	B	-1.3342
25	S	B	0.0000
26	H	B	-2.4144
27	H	B	-2.5879
1	H	C	-2.2751
2	H	C	-2.0938
3	H	C	-1.7945
4	H	C	-1.3837
5	H	C	-1.3844
6	H	C	-1.0919
7	H	C	-0.8597
8	T	C	0.0000
9	H	C	-0.8801
10	H	C	-0.9567
11	H	C	-0.9099
12	H	C	-0.5079
13	Y	C	0.4121
14	H	C	-0.4895
15	G	C	-0.8155
16	G	C	-1.4309
17	E	C	-2.2374
18	H	C	-1.9671
19	H	C	-1.7651
20	H	C	-1.7465
21	H	C	-1.6680
22	H	C	-1.6676
23	H	C	-1.2997
24	S	C	-0.9509
25	S	C	0.0000
26	H	C	-2.2235
27	H	C	-2.5314
1	H	D	-2.1277
2	H	D	-1.8842
3	H	D	-1.6864
4	H	D	-1.4042
5	H	D	-1.2415
6	H	D	-1.0923
7	H	D	-0.8321
8	T	D	-0.6384
9	H	D	-0.8108
10	H	D	-1.0008
11	H	D	-0.8810
12	H	D	-0.6020
13	Y	D	0.2795
14	H	D	-0.5534
15	G	D	-0.8037
16	G	D	-1.6218
17	E	D	-2.1228
18	H	D	-1.8703
19	H	D	-1.7514
20	H	D	-1.7468
21	H	D	-1.7039
22	H	D	-1.6675
23	H	D	-1.3022
24	S	D	-0.9230
25	S	D	0.0000
26	H	D	-2.1899
27	H	D	-2.4819
1	H	E	-2.3955
2	H	E	-2.3821
3	H	E	-2.1972
4	H	E	-2.0514
5	H	E	-1.8120
6	H	E	-1.5675
7	H	E	-1.1759
8	T	E	0.0000
9	H	E	-1.2020
10	H	E	-1.5511
11	H	E	-1.3590
12	H	E	-1.1462
13	Y	E	-0.2624
14	H	E	-0.9675
15	G	E	-1.1287
16	G	E	0.0000
17	E	E	-2.6792
18	H	E	-2.5015
19	H	E	-2.4462
20	H	E	-2.3502
21	H	E	-2.3172
22	H	E	-2.2155
23	H	E	-1.7549
24	S	E	-1.3151
25	S	E	0.0000
26	H	E	-2.2464
27	H	E	-2.5246
1	H	F	-2.1958
2	H	F	-2.5935
3	H	F	-2.5543
4	H	F	-2.5290
5	H	F	-2.1595
6	H	F	-2.0130
7	H	F	-1.4121
8	T	F	-1.2052
9	H	F	-1.4845
10	H	F	-1.9895
11	H	F	-1.9535
12	H	F	-1.6060
13	Y	F	-0.2824
14	H	F	-1.2958
15	G	F	-1.3995
16	G	F	-2.0541
17	E	F	-3.3664
18	H	F	-2.9562
19	H	F	-2.9321
20	H	F	-2.8141
21	H	F	-2.7007
22	H	F	-2.5350
23	H	F	-2.0397
24	S	F	-1.3059
25	S	F	-1.5901
26	H	F	-2.1211
27	H	F	-2.1278

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	-4.4055	0.0
4.5	-4.3961	0.0
5.0	-4.3381	0.0
5.5	-4.1732	0.0
6.0	-3.8762	0.0
6.5	-3.5257	0.0
7.0	-3.2526	0.0
7.5	-3.1065	0.0
8.0	-3.0474	0.0
8.5	-3.0268	0.0
9.0	-3.0202	0.0