Project name: M13 wild-type

Chain sequence(s)	A: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
Selected Chain(s)	A,B
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                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d28b1e317391f02/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)

• Minimal score value: -3.6361
• Maximal score value: 4.7203
• Average score: 0.7061
• Total score value: 70.6057

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	-1.7079
2	E	A	-2.9420
3	G	A	-2.7968
4	D	A	-3.2309
5	D	A	-2.5376
6	P	A	-1.4563
7	A	A	-1.0515
8	K	A	-1.9754
9	A	A	-1.0901
10	A	A	0.0231
11	F	A	0.5763
12	N	A	-0.8293
13	S	A	-0.0547
14	L	A	0.8186
15	Q	A	-0.3662
16	A	A	-0.1527
17	S	A	0.1915
18	A	A	0.4480
19	T	A	0.2698
20	E	A	-0.0716
21	Y	A	1.8525
22	I	A	2.4670
23	G	A	1.5651
24	Y	A	2.8665
25	A	A	2.7880
26	W	A	3.7370
27	A	A	3.4492
28	M	A	4.0828
29	V	A	4.4192
30	V	A	4.7191
31	V	A	4.4271
32	I	A	4.2245
33	V	A	3.6267
34	G	A	2.4088
35	A	A	2.1729
36	T	A	2.1651
37	I	A	1.8724
38	G	A	1.5249
39	I	A	2.2543
40	K	A	0.5314
41	L	A	1.7343
42	F	A	1.7927
43	K	A	-0.7938
44	K	A	-1.1926
45	F	A	0.6483
46	T	A	-0.5385
47	S	A	-1.1993
48	K	A	-1.7697
49	A	A	-0.9079
50	S	A	-0.7508
1	A	B	-1.8873
2	E	B	-3.1268
3	G	B	-3.0513
4	D	B	-3.6361
5	D	B	-3.3754
6	P	B	-1.8519
7	A	B	-1.3191
8	K	B	-2.2011
9	A	B	-1.2246
10	A	B	-0.0389
11	F	B	0.5257
12	N	B	-0.6929
13	S	B	0.0350
14	L	B	0.9221
15	Q	B	-0.1611
16	A	B	-0.0371
17	S	B	0.2669
18	A	B	0.5346
19	T	B	0.3443
20	E	B	0.0063
21	Y	B	1.8977
22	I	B	2.4898
23	G	B	1.5859
24	Y	B	2.8827
25	A	B	2.8007
26	W	B	3.7422
27	A	B	3.4534
28	M	B	4.0888
29	V	B	4.4246
30	V	B	4.7203
31	V	B	4.4270
32	I	B	4.1896
33	V	B	3.5579
34	G	B	2.3435
35	A	B	2.1019
36	T	B	2.0445
37	I	B	1.7041
38	G	B	1.4938
39	I	B	2.3005
40	K	B	0.6144
41	L	B	1.7873
42	F	B	1.9879
43	K	B	-0.6151
44	K	B	-1.1204
45	F	B	0.6192
46	T	B	-0.5068
47	S	B	-1.1906
48	K	B	-1.7837
49	A	B	-0.9366
50	S	B	-0.7716

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	1.6215	6.7796
4.5	1.5567	6.7796
5.0	1.4875	6.7796
5.5	1.4372	6.7796
6.0	1.4319	6.7796
6.5	1.4836	6.7796
7.0	1.5813	6.7796
7.5	1.7057	6.7795
8.0	1.8444	6.7793
8.5	1.9939	6.7787
9.0	2.1533	6.7768