Project name: bfe3fb7df11fb2e

Chain sequence(s)	A: GTLSLSPGERATLSCRASQSVTSTYLAWYQQKPGQAPRLLISDVSRRATGIPDRFSGSGSGTDFTLTIRRLEPEDFAVYYCQQYASSPRTFGQQTKVEIK
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bfe3fb7df11fb2e/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)

• Minimal score value: -4.2683
• Maximal score value: 0.9096
• Average score: -0.9666
• Total score value: -96.66

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	G	A	-1.2428
2	T	A	-0.8004
3	L	A	-0.1259
4	S	A	-0.1787
5	L	A	-0.4893
6	S	A	-1.0026
7	P	A	-1.5845
8	G	A	-2.3664
9	E	A	-3.1192
10	R	A	-3.8637
11	A	A	0.0000
12	T	A	-0.8686
13	L	A	0.0000
14	S	A	-1.3147
15	C	A	0.0000
16	R	A	-2.8659
17	A	A	-1.7579
18	S	A	-1.4464
19	Q	A	-1.8368
20	S	A	-1.3917
21	V	A	0.0000
22	T	A	-0.3118
23	S	A	-0.4753
24	T	A	-0.2670
25	Y	A	0.4212
26	L	A	0.0000
27	A	A	0.0000
28	W	A	0.0000
29	Y	A	-0.0118
30	Q	A	0.0000
31	Q	A	-1.4151
32	K	A	-1.7562
33	P	A	-1.1259
34	G	A	-1.3897
35	Q	A	-1.9771
36	A	A	-1.2134
37	P	A	-1.1696
38	R	A	-1.2755
39	L	A	-0.2145
40	L	A	0.0000
41	I	A	0.0000
42	S	A	-0.9945
43	D	A	-1.0740
44	V	A	0.0000
45	S	A	-1.6331
46	R	A	-2.6154
47	R	A	-2.3330
48	A	A	-1.1462
49	T	A	-0.6410
50	G	A	-0.7993
51	I	A	-1.0409
52	P	A	-1.2381
53	D	A	-2.5872
54	R	A	-2.5419
55	F	A	0.0000
56	S	A	-1.3907
57	G	A	0.0000
58	S	A	-0.8500
59	G	A	-1.0924
60	S	A	-1.0878
61	G	A	-1.2810
62	T	A	-1.8557
63	D	A	-2.3608
64	F	A	0.0000
65	T	A	-0.8136
66	L	A	0.0000
67	T	A	-1.2582
68	I	A	0.0000
69	R	A	-4.1552
70	R	A	-4.2683
71	L	A	0.0000
72	E	A	-2.5500
73	P	A	-1.2610
74	E	A	-2.1402
75	D	A	0.0000
76	F	A	-0.5207
77	A	A	0.0000
78	V	A	-0.6921
79	Y	A	0.0000
80	Y	A	0.0000
81	C	A	0.0000
82	Q	A	0.2024
83	Q	A	-0.1827
84	Y	A	-0.2881
85	A	A	-0.2655
86	S	A	-0.7207
87	S	A	-1.1062
88	P	A	-1.1564
89	R	A	-1.6915
90	T	A	-0.3402
91	F	A	0.9096
92	G	A	-0.5644
93	Q	A	-1.9357
94	Q	A	-1.8719
95	T	A	-1.5526
96	K	A	-1.4116
97	V	A	0.0000
98	E	A	-0.0650
99	I	A	0.8575
100	K	A	-0.8175

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	-1.0639	3.1948
4.5	-1.107	3.1948
5.0	-1.1568	3.1948
5.5	-1.2062	3.1948
6.0	-1.2473	3.1948
6.5	-1.2738	3.1948
7.0	-1.2847	3.1948
7.5	-1.2842	3.1948
8.0	-1.276	3.1948
8.5	-1.2608	3.1947
9.0	-1.2383	3.1946