Project name: 238e83105ee8926

Chain sequence(s)	A: CLSYETEILTVEYGLLPIGKIVEKRIECTVYSVDNNGNIYTQPVAQWHDRGEQEVFEYCLEDGSLIRATKDHKFMTVDGQMLPIDEIFERELDLMRVDNLP
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/238e83105ee8926/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -3.8157
• Maximal score value: 1.4341
• Average score: -1.1503
• Total score value: -116.1792

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	C	A	-1.4530
2	L	A	-0.0850
3	S	A	-0.7756
4	Y	A	-0.5416
5	E	A	-1.7117
6	T	A	-1.0786
7	E	A	-1.3400
8	I	A	0.3886
9	L	A	1.1416
10	T	A	0.0000
11	V	A	1.3517
12	E	A	-0.1322
13	Y	A	1.3986
14	G	A	1.1861
15	L	A	1.4341
16	L	A	0.4129
17	P	A	-0.6550
18	I	A	-0.8923
19	G	A	-1.5970
20	K	A	-2.0903
21	I	A	0.0000
22	V	A	-3.1040
23	E	A	-3.6568
24	K	A	-3.7221
25	R	A	-3.8157
26	I	A	-2.4599
27	E	A	-2.6066
28	C	A	0.0000
29	T	A	-0.1396
30	V	A	0.5098
31	Y	A	1.1191
32	S	A	0.2550
33	V	A	-0.1720
34	D	A	-1.6833
35	N	A	-2.4992
36	N	A	-2.5279
37	G	A	-1.8531
38	N	A	-1.5678
39	I	A	0.1878
40	Y	A	0.8192
41	T	A	0.5850
42	Q	A	-0.3190
43	P	A	-0.7086
44	V	A	-0.8142
45	A	A	-0.7991
46	Q	A	-1.6617
47	W	A	-2.4051
48	H	A	-3.0470
49	D	A	-3.6771
50	R	A	-3.7639
51	G	A	-3.2186
52	E	A	-3.5094
53	Q	A	-2.9281
54	E	A	-2.1450
55	V	A	-0.6906
56	F	A	-0.2746
57	E	A	-0.9431
58	Y	A	0.0000
59	C	A	0.1721
60	L	A	-0.8467
61	E	A	-2.4625
62	D	A	-2.6295
63	G	A	-1.4607
64	S	A	-0.5317
65	L	A	0.1067
66	I	A	-0.1837
67	R	A	-0.7432
68	A	A	0.0000
69	T	A	0.0000
70	K	A	-2.4316
71	D	A	-2.8589
72	H	A	-2.1637
73	K	A	-2.1806
74	F	A	-0.4475
75	M	A	-0.4845
76	T	A	0.0000
77	V	A	-0.0083
78	D	A	-1.5100
79	G	A	-1.3523
80	Q	A	-1.3783
81	M	A	-0.3292
82	L	A	-0.7383
83	P	A	-1.9464
84	I	A	0.0000
85	D	A	-2.1195
86	E	A	-2.4639
87	I	A	0.0000
88	F	A	-0.7327
89	E	A	-2.6863
90	R	A	-3.3209
91	E	A	-2.8246
92	L	A	-1.4098
93	D	A	-1.6121
94	L	A	-0.5100
95	M	A	-0.8135
96	R	A	-2.0819
97	V	A	-1.4582
98	D	A	-2.6823
99	N	A	-2.0653
100	L	A	-0.5726
101	P	A	-0.1409

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	-0.4685	2.469
4.5	-0.6438	2.3359
5.0	-0.8611	2.2841
5.5	-1.0893	2.2267
6.0	-1.2947	2.1672
6.5	-1.4515	2.107
7.0	-1.5538	2.0468
7.5	-1.6145	1.9868
8.0	-1.6485	1.9279
8.5	-1.6613	1.8723
9.0	-1.6522	1.8375