Project name: 40407af1c186a79

Chain sequence(s)	A: IESVTRIGQELACLLAQERDVKESGTSVLNLDGDNMIHIDAFFSIVCELTSTRIGQIKRVRAGCNNNMFNIDVVVNEGKQTILNQDKTLGLLDRLFQSQS
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:02:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40407af1c186a79/tmp/folded.pdb                (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)

• Minimal score value: -3.824
• Maximal score value: 0.7874
• Average score: -1.3963
• Total score value: -139.6331

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	I	A	0.7874
2	E	A	-1.5070
3	S	A	-0.9934
4	V	A	-0.6692
5	T	A	-1.4311
6	R	A	-2.6817
7	I	A	0.0000
8	G	A	0.0000
9	Q	A	-1.4428
10	E	A	-1.2530
11	L	A	0.0000
12	A	A	0.0000
13	C	A	-0.2654
14	L	A	-0.6419
15	L	A	0.0000
16	A	A	-1.6236
17	Q	A	-2.4106
18	E	A	-3.5797
19	R	A	-3.7407
20	D	A	-3.8240
21	V	A	-3.0817
22	K	A	-3.4579
23	E	A	-3.2652
24	S	A	-2.2830
25	G	A	-1.4868
26	T	A	-0.8704
27	S	A	-0.5694
28	V	A	0.1052
29	L	A	-0.5019
30	N	A	-1.9284
31	L	A	0.0000
32	D	A	-3.0698
33	G	A	-2.5533
34	D	A	-2.8291
35	N	A	-2.2028
36	M	A	-1.1541
37	I	A	0.0000
38	H	A	-1.3093
39	I	A	0.0000
40	D	A	-1.8388
41	A	A	-1.3732
42	F	A	0.0000
43	F	A	0.0000
44	S	A	-1.1138
45	I	A	-0.8951
46	V	A	0.0000
47	C	A	-1.1542
48	E	A	-1.8778
49	L	A	-0.8369
50	T	A	0.0000
51	S	A	-1.0026
52	T	A	-1.3965
53	R	A	-1.9802
54	I	A	-0.8690
55	G	A	-1.4571
56	Q	A	-2.3559
57	I	A	0.0000
58	K	A	-3.7985
59	R	A	-3.3070
60	V	A	0.0000
61	R	A	-1.9275
62	A	A	0.0000
63	G	A	-0.9314
64	C	A	-1.3351
65	N	A	-2.1393
66	N	A	-2.3030
67	N	A	-2.3291
68	M	A	-1.5598
69	F	A	0.0000
70	N	A	-1.1876
71	I	A	0.0000
72	D	A	-0.5315
73	V	A	0.0000
74	V	A	-2.2675
75	V	A	0.0000
76	N	A	-3.6454
77	E	A	-3.5939
78	G	A	-3.0926
79	K	A	-3.2128
80	Q	A	-2.2329
81	T	A	-0.2096
82	I	A	0.6871
83	L	A	0.0000
84	N	A	-2.0961
85	Q	A	-2.5487
86	D	A	-3.0434
87	K	A	-2.1994
88	T	A	0.0000
89	L	A	-1.5685
90	G	A	-1.8452
91	L	A	0.0000
92	L	A	0.0000
93	D	A	-2.4857
94	R	A	-2.7902
95	L	A	0.0000
96	F	A	-1.5819
97	Q	A	-2.3739
98	S	A	-1.8256
99	Q	A	-1.5425
100	S	A	-0.9289

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.2786	1.574
4.5	-1.3819	1.4141
5.0	-1.5056	1.3611
5.5	-1.6329	1.3537
6.0	-1.7448	1.3594
6.5	-1.8248	1.3865
7.0	-1.8715	1.4337
7.5	-1.8957	1.4925
8.0	-1.906	1.5564
8.5	-1.9023	1.6233
9.0	-1.8808	1.6934