Project name: 3652

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVECILKKGESSEKILEKVREMIEKILKKVECDGQDPEMIQEVREMLNKMIEEVECKLKKGESSSVILEDVKEMAKKILDKVECQSSSKKGNK
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 partially or entirely disordered. Average 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                                          (00:07:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f7ad28034e133c3/tmp/folded.pdb                (00:07:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:37)

• Minimal score value: -4.2464
• Maximal score value: 0.0
• Average score: -2.2116
• Total score value: -238.8564

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	-1.3396
2	S	A	-1.7033
3	I	A	0.0000
4	E	A	-3.4151
5	E	A	-3.2543
6	V	A	0.0000
7	K	A	-3.7324
8	K	A	-3.7643
9	M	A	-2.8660
10	L	A	0.0000
11	E	A	-3.5111
12	D	A	-3.5762
13	M	A	0.0000
14	I	A	-2.4393
15	K	A	-3.0443
16	E	A	-2.5280
17	V	A	0.0000
18	E	A	-2.4116
19	C	A	-1.9555
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.1161
23	K	A	-3.2173
24	G	A	-2.6387
25	E	A	-2.9743
26	S	A	-2.1902
27	S	A	-2.4587
28	E	A	-3.1614
29	K	A	-3.1429
30	I	A	0.0000
31	L	A	-2.9024
32	E	A	-3.8536
33	K	A	-3.3284
34	V	A	0.0000
35	R	A	-4.2019
36	E	A	-4.1506
37	M	A	-3.1645
38	I	A	0.0000
39	E	A	-4.2464
40	K	A	-3.4896
41	I	A	0.0000
42	L	A	-2.7351
43	K	A	-3.2232
44	K	A	-2.5843
45	V	A	0.0000
46	E	A	-3.1021
47	C	A	-1.3583
48	D	A	-1.8211
49	G	A	-1.5252
50	Q	A	-1.8074
51	D	A	-2.3054
52	P	A	-2.2308
53	E	A	-2.8958
54	M	A	0.0000
55	I	A	-2.8234
56	Q	A	-3.2939
57	E	A	-3.1994
58	V	A	0.0000
59	R	A	-4.2197
60	E	A	-3.8108
61	M	A	-2.8345
62	L	A	0.0000
63	N	A	-3.7302
64	K	A	-3.6111
65	M	A	0.0000
66	I	A	-2.5867
67	E	A	-3.2222
68	E	A	-2.9732
69	V	A	0.0000
70	E	A	-2.8286
71	C	A	-2.3249
72	K	A	-2.5572
73	L	A	-2.5695
74	K	A	-3.1555
75	K	A	-3.2104
76	G	A	-2.5086
77	E	A	-2.0996
78	S	A	-0.9222
79	S	A	-1.1864
80	S	A	-0.9868
81	V	A	-0.6877
82	I	A	0.0000
83	L	A	-1.6190
84	E	A	-2.6972
85	D	A	-2.5959
86	V	A	0.0000
87	K	A	-3.3579
88	E	A	-3.7033
89	M	A	-2.9193
90	A	A	0.0000
91	K	A	-3.7672
92	K	A	-3.4539
93	I	A	0.0000
94	L	A	-2.7112
95	D	A	-3.3007
96	K	A	-2.3308
97	V	A	0.0000
98	E	A	-2.6218
99	C	A	-1.4391
100	Q	A	-1.8949
101	S	A	-1.6979
102	S	A	-1.8173
103	S	A	-2.2288
104	K	A	-3.3253
105	K	A	-3.5494
106	G	A	-3.0014
107	N	A	-3.1820
108	K	A	-2.9329

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	-2.3673	1.0547
4.5	-2.5361	0.763
5.0	-2.7645	0.3873
5.5	-3.0036	0.0
6.0	-3.1924	0.0
6.5	-3.2798	0.0
7.0	-3.2512	0.0
7.5	-3.135	0.0
8.0	-2.972	0.0
8.5	-2.7876	0.0
9.0	-2.5914	0.0