Project name: 326a6b9365ccde9

Chain sequence(s)	A: ENIKIKEEEGKVYLEIDETSREVIEEGLKKGVETMGEDKPLRVTVQATIPSRTVNRKKSIEGLFRTKEEQEEGIKKLVDETMKIVEEWKDEEKTIIKIKLEEVE
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/326a6b9365ccde9/tmp/folded.pdb                (00:04:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:28)

• Minimal score value: -4.8892
• Maximal score value: 0.0
• Average score: -2.1203
• Total score value: -220.5128

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	E	A	-2.6626
2	N	A	-2.6039
3	I	A	-2.4199
4	K	A	-2.5740
5	I	A	-1.6369
6	K	A	-2.8095
7	E	A	-3.6966
8	E	A	-4.0192
9	E	A	-3.6557
10	G	A	-2.9781
11	K	A	-3.1962
12	V	A	0.0000
13	Y	A	-1.7344
14	L	A	0.0000
15	E	A	-2.3685
16	I	A	0.0000
17	D	A	-3.2629
18	E	A	-2.7581
19	T	A	-1.9290
20	S	A	-1.7166
21	R	A	-2.7955
22	E	A	-3.2334
23	V	A	-2.5974
24	I	A	0.0000
25	E	A	-3.5092
26	E	A	-3.3202
27	G	A	0.0000
28	L	A	0.0000
29	K	A	-2.8770
30	K	A	-2.4020
31	G	A	0.0000
32	V	A	0.0000
33	E	A	-3.1415
34	T	A	-1.7458
35	M	A	-2.2477
36	G	A	-2.5413
37	E	A	-3.7485
38	D	A	-4.4034
39	K	A	-3.9839
40	P	A	-3.1617
41	L	A	0.0000
42	R	A	-2.4260
43	V	A	0.0000
44	T	A	-1.5750
45	V	A	0.0000
46	Q	A	-1.9095
47	A	A	0.0000
48	T	A	0.0000
49	I	A	0.0000
50	P	A	-2.2505
51	S	A	-2.2463
52	R	A	-2.1028
53	T	A	-1.4197
54	V	A	-1.9567
55	N	A	-2.9953
56	R	A	-3.3126
57	K	A	-3.3705
58	K	A	-2.6053
59	S	A	-1.9709
60	I	A	0.0000
61	E	A	-2.1247
62	G	A	-1.4086
63	L	A	-0.8489
64	F	A	0.0000
65	R	A	-3.2059
66	T	A	-3.4885
67	K	A	-4.8892
68	E	A	-4.4308
69	E	A	-3.6227
70	Q	A	0.0000
71	E	A	-4.5941
72	E	A	-4.5278
73	G	A	0.0000
74	I	A	0.0000
75	K	A	-4.1716
76	K	A	-3.6117
77	L	A	0.0000
78	V	A	0.0000
79	D	A	-2.5679
80	E	A	-2.6720
81	T	A	0.0000
82	M	A	-2.1994
83	K	A	-3.2856
84	I	A	0.0000
85	V	A	-3.0091
86	E	A	-4.2422
87	E	A	-4.0474
88	W	A	0.0000
89	K	A	-4.8233
90	D	A	-4.3017
91	E	A	-4.3848
92	E	A	-3.8393
93	K	A	-3.4016
94	T	A	0.0000
95	I	A	-1.2651
96	I	A	0.0000
97	K	A	-1.6723
98	I	A	0.0000
99	K	A	-1.8968
100	L	A	0.0000
101	E	A	-2.6171
102	E	A	-3.1475
103	V	A	-2.1114
104	E	A	-2.2321

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	-2.1074	0.0
4.5	-2.2918	0.0
5.0	-2.5435	0.0
5.5	-2.8135	0.0
6.0	-3.0422	0.0
6.5	-3.1772	0.0
7.0	-3.1987	0.0
7.5	-3.1324	0.0
8.0	-3.0191	0.0
8.5	-2.8846	0.0
9.0	-2.7378	0.0