Project name: 87efb9a73050798

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVEEILKKGESSEKILEKVREMIEKILKKVEKDGQDAEMIQEVREMLNKMIEEVECKLKKGESSSVILEDVKEMAKKILDKVEKQSS
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 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                                          (00:03:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/87efb9a73050798/tmp/folded.pdb                (00:03:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:32)

• Minimal score value: -4.1359
• Maximal score value: 0.0
• Average score: -2.3458
• Total score value: -239.2724

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	S	A	-1.0843
2	S	A	-1.6024
3	I	A	-2.0537
4	E	A	-3.2171
5	E	A	-2.9665
6	V	A	0.0000
7	K	A	-3.6544
8	K	A	-3.7128
9	M	A	-2.8000
10	L	A	0.0000
11	E	A	-3.6806
12	D	A	-3.5895
13	M	A	0.0000
14	I	A	-2.7518
15	K	A	-3.6426
16	E	A	-3.3199
17	V	A	0.0000
18	E	A	-3.5536
19	E	A	-4.0919
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.8437
23	K	A	-3.7001
24	G	A	-2.8748
25	E	A	-2.9922
26	S	A	-2.1005
27	S	A	-2.3937
28	E	A	-3.1355
29	K	A	-3.1227
30	I	A	0.0000
31	L	A	-2.9089
32	E	A	-3.8444
33	K	A	-3.2667
34	V	A	0.0000
35	R	A	-4.1359
36	E	A	-4.0010
37	M	A	-2.8581
38	I	A	0.0000
39	E	A	-3.9358
40	K	A	-3.1674
41	I	A	0.0000
42	L	A	-2.7878
43	K	A	-3.3476
44	K	A	-3.0632
45	V	A	0.0000
46	E	A	-4.0214
47	K	A	-3.5940
48	D	A	-2.9041
49	G	A	-2.4695
50	Q	A	-2.9050
51	D	A	-3.2874
52	A	A	-2.4460
53	E	A	-3.1824
54	M	A	0.0000
55	I	A	-3.0064
56	Q	A	-3.5720
57	E	A	-3.4007
58	V	A	0.0000
59	R	A	-3.9279
60	E	A	-3.5074
61	M	A	-2.6372
62	L	A	0.0000
63	N	A	-3.5319
64	K	A	-3.2633
65	M	A	0.0000
66	I	A	-2.6675
67	E	A	-3.1035
68	E	A	-2.8155
69	V	A	0.0000
70	E	A	-2.7229
71	C	A	-2.2777
72	K	A	-2.5309
73	L	A	-2.5312
74	K	A	-3.1241
75	K	A	-3.2016
76	G	A	-2.4807
77	E	A	-2.0594
78	S	A	-0.8659
79	S	A	-1.1071
80	S	A	-0.9489
81	V	A	-0.6226
82	I	A	0.0000
83	L	A	-1.5937
84	E	A	-2.6728
85	D	A	-2.5325
86	V	A	0.0000
87	K	A	-3.4635
88	E	A	-3.7356
89	M	A	-2.7899
90	A	A	0.0000
91	K	A	-3.6844
92	K	A	-3.1266
93	I	A	0.0000
94	L	A	-2.8025
95	D	A	-3.2651
96	K	A	-3.0814
97	V	A	0.0000
98	E	A	-3.9158
99	K	A	-3.6723
100	Q	A	-3.3107
101	S	A	-2.0878
102	S	A	-1.6206

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	-2.5827	0.0
4.5	-2.7764	0.0
5.0	-3.0339	0.0
5.5	-3.2999	0.0
6.0	-3.5088	0.0
6.5	-3.6071	0.0
7.0	-3.58	0.0
7.5	-3.4593	0.0
8.0	-3.2891	0.0
8.5	-3.0949	0.0
9.0	-2.8868	0.0