Project name: 8c8f8658225147

Chain sequence(s)	A: FYELTQPPSVSVSPGQTASITCSGDKLGDKYACWYQQKPGQSPILVIYQDSKRPSGIPERFSGSNSGNTATLTISGTQAIDEADYYCQAWDSSTAVFGTGTKVTVL
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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c8f8658225147/tmp/folded.pdb                 (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.8784
• Maximal score value: 1.4762
• Average score: -0.5415
• Total score value: -57.4021

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	F	A	1.2268
2	Y	A	-0.3644
3	E	A	-1.6243
4	L	A	0.0000
5	T	A	-0.6176
6	Q	A	0.0000
7	P	A	-0.5089
8	P	A	-0.8262
9	S	A	-0.9823
10	V	A	-0.5484
11	S	A	-0.1429
12	V	A	0.0000
13	S	A	-0.2327
14	P	A	-0.7576
15	G	A	-1.4059
16	Q	A	-1.6315
17	T	A	-1.0327
18	A	A	0.0000
19	S	A	-0.3138
20	I	A	0.0000
21	T	A	-0.1408
22	C	A	0.0000
23	S	A	-1.4401
24	G	A	0.0000
25	D	A	-3.2954
26	K	A	-3.8784
27	L	A	0.0000
28	G	A	-2.7049
29	D	A	-2.8840
30	K	A	-1.3445
31	Y	A	0.3683
32	A	A	0.0000
33	C	A	0.0000
34	W	A	0.0000
35	Y	A	0.8955
36	Q	A	0.0000
37	Q	A	-0.9267
38	K	A	-1.1466
39	P	A	-1.2861
40	G	A	-1.3774
41	Q	A	-1.6607
42	S	A	-0.7773
43	P	A	-0.0279
44	I	A	1.1860
45	L	A	1.1150
46	V	A	0.0000
47	I	A	0.0000
48	Y	A	-0.5365
49	Q	A	-0.9505
50	D	A	-0.9837
51	S	A	-1.4054
52	K	A	-2.2371
53	R	A	-1.8717
54	P	A	-0.6222
55	S	A	-0.9065
56	G	A	-0.7891
57	I	A	-0.4942
58	P	A	-1.2276
59	E	A	-2.1915
60	R	A	-1.4065
61	F	A	0.0000
62	S	A	-1.1002
63	G	A	0.0000
64	S	A	-0.7328
65	N	A	-1.1516
66	S	A	-1.2365
67	G	A	-2.0201
68	N	A	-2.7095
69	T	A	-1.3929
70	A	A	0.0000
71	T	A	-0.3648
72	L	A	0.0000
73	T	A	-0.2832
74	I	A	0.0000
75	S	A	-1.1741
76	G	A	-1.1524
77	T	A	0.0000
78	Q	A	-0.5287
79	A	A	0.5666
80	I	A	1.4762
81	D	A	0.0000
82	E	A	-0.5670
83	A	A	0.0000
84	D	A	-1.3189
85	Y	A	0.0000
86	Y	A	0.4260
87	C	A	0.0000
88	Q	A	0.0000
89	A	A	0.0000
90	W	A	0.6959
91	D	A	-0.4371
92	S	A	-0.4153
93	S	A	-0.3206
94	T	A	-0.0170
95	A	A	0.4499
96	V	A	0.4500
97	F	A	1.1501
98	G	A	0.2266
99	T	A	-0.2220
100	G	A	-0.3536
101	T	A	0.0000
102	K	A	-2.0434
103	V	A	0.0000
104	T	A	-0.2040
105	V	A	0.3170
106	L	A	1.2962

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	-0.1773	3.999
4.5	-0.2254	3.8579
5.0	-0.2819	3.6819
5.5	-0.3369	3.4918
6.0	-0.3795	3.3077
6.5	-0.4015	3.149
7.0	-0.4028	3.0285
7.5	-0.3906	2.9404
8.0	-0.3709	2.8735
8.5	-0.3447	2.841
9.0	-0.3112	2.8341