Project name: 396

Chain sequence(s)	A: GAPQPVTTAGLTLLKTCRQGPTESVADFAARFLQECENLNIPVSKRVDLFKACLRTDIATELEKALAQLPPGTVLTLDQTIDLALVIEANLQEQAAAAAA
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c525058a3726a44/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -3.29
• Maximal score value: 1.7326
• Average score: -0.8074
• Total score value: -80.7437

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	-0.6703
2	A	A	-0.6221
3	P	A	-0.7794
4	Q	A	-1.0803
5	P	A	-0.0416
6	V	A	1.4526
7	T	A	0.8098
8	T	A	0.5888
9	A	A	-0.0101
10	G	A	0.0000
11	L	A	0.7486
12	T	A	-0.1483
13	L	A	0.0000
14	L	A	-0.4822
15	K	A	-1.5849
16	T	A	-1.0078
17	C	A	0.0000
18	R	A	-1.6768
19	Q	A	0.0000
20	G	A	-0.9828
21	P	A	-0.7887
22	T	A	-0.4842
23	E	A	-1.1269
24	S	A	-0.9167
25	V	A	0.0000
26	A	A	-1.0956
27	D	A	-2.0444
28	F	A	0.0000
29	A	A	0.0000
30	A	A	-1.0805
31	R	A	-1.8024
32	F	A	0.0000
33	L	A	-1.0567
34	Q	A	-2.3253
35	E	A	-2.1357
36	C	A	0.0000
37	E	A	-3.0514
38	N	A	-2.7270
39	L	A	-1.6921
40	N	A	-2.0896
41	I	A	0.0000
42	P	A	-0.0838
43	V	A	1.0576
44	S	A	0.1028
45	K	A	-0.6172
46	R	A	-0.3112
47	V	A	-0.6635
48	D	A	-1.9908
49	L	A	0.0000
50	F	A	0.0000
51	K	A	-1.3988
52	A	A	-0.8153
53	C	A	0.0000
54	L	A	0.0000
55	R	A	-1.3036
56	T	A	-0.9827
57	D	A	-1.2844
58	I	A	0.0000
59	A	A	-1.6907
60	T	A	-2.0693
61	E	A	-2.6667
62	L	A	0.0000
63	E	A	-3.1594
64	K	A	-3.1285
65	A	A	-1.8079
66	L	A	-1.0504
67	A	A	-1.5164
68	Q	A	-1.5583
69	L	A	-0.2104
70	P	A	-0.2878
71	P	A	-0.3815
72	G	A	-0.1088
73	T	A	0.6766
74	V	A	1.7326
75	L	A	0.6652
76	T	A	-0.4476
77	L	A	-0.9367
78	D	A	-2.4471
79	Q	A	-1.9347
80	T	A	0.0000
81	I	A	-1.0221
82	D	A	-1.7308
83	L	A	-0.2038
84	A	A	0.0000
85	L	A	0.5408
86	V	A	1.1064
87	I	A	0.0000
88	E	A	-1.0507
89	A	A	-0.9644
90	N	A	-2.1266
91	L	A	-1.8900
92	Q	A	-2.5600
93	E	A	-3.2900
94	Q	A	-2.6145
95	A	A	-1.5333
96	A	A	-1.2777
97	A	A	-0.8793
98	A	A	-0.5420
99	A	A	-0.2028
100	A	A	0.0198

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	0.0249	3.084
4.5	-0.0659	3.084
5.0	-0.1807	3.084
5.5	-0.3035	3.084
6.0	-0.4171	3.084
6.5	-0.5071	3.084
7.0	-0.567	3.084
7.5	-0.6021	3.084
8.0	-0.6212	3.084
8.5	-0.6274	3.084
9.0	-0.6186	3.084