Project name: 6e572323a6b131c

Chain sequence(s)	A: DIQVQVNIDDNGKNFDYTYTVTTESELQKVLNELMDYIKKQGAKRVRISITARTKKEAEKFAAILIKVFAELGYNDINVTFDGDTVTVEGQL
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                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6e572323a6b131c/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -3.9127
• Maximal score value: 0.1416
• Average score: -1.4006
• Total score value: -128.8567

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
3	D	A	-2.4316
4	I	A	0.0000
5	Q	A	-1.5287
6	V	A	0.0000
7	Q	A	-1.1279
8	V	A	0.0000
9	N	A	-2.0195
10	I	A	0.0000
11	D	A	-3.3604
12	D	A	-3.0399
13	N	A	-2.8072
14	G	A	-2.3329
15	K	A	-2.9453
16	N	A	-2.9699
17	F	A	-1.5634
18	D	A	-2.0951
19	Y	A	-0.4886
20	T	A	-0.4959
21	Y	A	-0.0545
22	T	A	-0.8258
23	V	A	0.0000
24	T	A	-1.1193
25	T	A	-1.3110
26	E	A	-1.9228
27	S	A	-1.9618
28	E	A	-2.6187
29	L	A	0.0000
30	Q	A	-3.0045
31	K	A	-3.3246
32	V	A	0.0000
33	L	A	-1.8939
34	N	A	-2.4866
35	E	A	-1.7336
36	L	A	0.0000
37	M	A	-1.7086
38	D	A	-2.0795
39	Y	A	-1.2845
40	I	A	0.0000
41	K	A	-2.8696
42	K	A	-2.8599
43	Q	A	-2.2133
44	G	A	-2.0800
45	A	A	0.0000
46	K	A	-2.4786
47	R	A	-2.6371
48	V	A	0.0000
49	R	A	-2.4334
50	I	A	0.0000
51	S	A	-0.7743
52	I	A	0.0000
53	T	A	-1.7752
54	A	A	0.0000
55	R	A	-3.1869
56	T	A	-2.7633
57	K	A	-3.9127
58	K	A	-3.6504
59	E	A	0.0000
60	A	A	0.0000
61	E	A	-2.9202
62	K	A	-2.5095
63	F	A	0.0000
64	A	A	0.0000
65	A	A	-0.6804
66	I	A	-0.5036
67	L	A	0.0000
68	I	A	-0.4254
69	K	A	-1.7610
70	V	A	0.0000
71	F	A	0.0000
72	A	A	-1.7840
73	E	A	-2.3589
74	L	A	-1.4623
75	G	A	-1.4644
76	Y	A	0.0000
77	N	A	-2.1455
78	D	A	-2.4521
79	I	A	-1.2767
80	N	A	-1.4102
81	V	A	0.1416
82	T	A	-0.1980
83	F	A	-1.1033
84	D	A	-2.2342
85	G	A	-2.2053
86	D	A	-2.9750
87	T	A	-1.8941
88	V	A	0.0000
89	T	A	-0.7229
90	V	A	0.0000
91	E	A	-1.6941
92	G	A	0.0000
93	Q	A	-2.2256
94	L	A	-0.4209

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	-1.3005	0.8782
4.5	-1.3875	0.8135
5.0	-1.4944	0.7189
5.5	-1.6006	0.6078
6.0	-1.6818	0.4906
6.5	-1.7188	0.3733
7.0	-1.7119	0.2591
7.5	-1.6759	0.2279
8.0	-1.6237	0.2278
8.5	-1.5591	0.2319
9.0	-1.479	0.476