Project name: 17d0e70d42a8c91

Chain sequence(s)	A: MEQEQDIPWTQLTEHINIQKKGNGQQTQKLEHLNSIQLMDLCLRTMSQVDMHKRTVSLKQWLSLKSPTQESLKTRVLKQWKLFNKQEWTS
Selected Chain(s)	A
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 A 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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17d0e70d42a8c91/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)

• Minimal score value: -3.692
• Maximal score value: 2.2245
• Average score: -1.0451
• Total score value: -94.0548

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	M	A	-0.3631
2	E	A	-2.5110
3	Q	A	-3.2534
4	E	A	-3.6920
5	Q	A	-3.2155
6	D	A	-2.3928
7	I	A	-0.1114
8	P	A	0.2327
9	W	A	1.0030
10	T	A	0.0852
11	Q	A	-0.2234
12	L	A	0.5976
13	T	A	-0.1337
14	E	A	-1.4025
15	H	A	-0.7315
16	I	A	0.5847
17	N	A	-0.9059
18	I	A	0.0519
19	Q	A	-1.8264
20	K	A	-2.9702
21	K	A	-3.2314
22	G	A	-2.9807
23	N	A	-3.5178
24	G	A	-3.5195
25	Q	A	-3.0133
26	Q	A	-3.2047
27	T	A	-3.0707
28	Q	A	-3.4570
29	K	A	-3.0141
30	L	A	-1.6516
31	E	A	-2.8488
32	H	A	-1.9730
33	L	A	-0.3231
34	N	A	-1.1358
35	S	A	-0.0832
36	I	A	1.0938
37	Q	A	0.6651
38	L	A	2.0880
39	M	A	2.2245
40	D	A	1.2735
41	L	A	1.8737
42	C	A	1.9501
43	L	A	1.6662
44	R	A	-0.5692
45	T	A	0.0664
46	M	A	0.4007
47	S	A	-0.8210
48	Q	A	-1.7741
49	V	A	-1.2317
50	D	A	-2.5998
51	M	A	-1.5117
52	H	A	-2.0145
53	K	A	-2.9314
54	R	A	-2.8071
55	T	A	-1.2038
56	V	A	-0.4333
57	S	A	-0.6424
58	L	A	0.2246
59	K	A	-1.0803
60	Q	A	-0.5645
61	W	A	0.9423
62	L	A	0.5070
63	S	A	-0.0744
64	L	A	0.7527
65	K	A	-0.9258
66	S	A	-0.4658
67	P	A	-1.0570
68	T	A	-1.5283
69	Q	A	-2.5741
70	E	A	-2.9314
71	S	A	-1.6847
72	L	A	-1.3013
73	K	A	-2.3955
74	T	A	-1.7848
75	R	A	-2.0576
76	V	A	0.1169
77	L	A	0.1787
78	K	A	-1.6091
79	Q	A	-1.0673
80	W	A	0.5778
81	K	A	-0.7837
82	L	A	-0.4276
83	F	A	0.1659
84	N	A	-1.0221
85	K	A	-2.1138
86	Q	A	-2.1230
87	E	A	-2.0592
88	W	A	-0.5581
89	T	A	-0.9815
90	S	A	-0.9094

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	-1.016	4.7754
4.5	-1.0986	4.6981
5.0	-1.1931	4.5997
5.5	-1.2653	4.4922
6.0	-1.2848	4.3851
6.5	-1.2397	4.2868
7.0	-1.1387	4.203
7.5	-1.0013	4.1323
8.0	-0.845	4.0702
8.5	-0.6782	4.0164
9.0	-0.5028	4.3426