Project name: 7043314ff225795

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7043314ff225795/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -4.0604
• Maximal score value: 4.1667
• Average score: 0.0934
• Total score value: 8.3153

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	M	A	0.6521
2	R	A	-0.4643
3	F	A	1.6908
4	P	A	1.4688
5	S	A	1.6963
6	I	A	3.6162
7	F	A	4.1344
8	T	A	2.8749
9	A	A	3.1713
10	V	A	4.1667
11	L	A	3.9938
12	F	A	3.4264
13	A	A	1.9532
14	A	A	1.3583
15	S	A	0.9344
16	S	A	0.4654
17	A	A	0.6822
18	L	A	1.4932
19	A	A	1.0677
20	A	A	0.7257
21	P	A	0.4910
22	V	A	1.0139
23	N	A	-0.5348
24	T	A	-0.5509
25	T	A	-1.5138
26	T	A	-2.1149
27	E	A	-3.4463
28	D	A	-3.6381
29	E	A	-3.5839
30	T	A	-1.9192
31	A	A	-0.8442
32	Q	A	-0.5779
33	I	A	1.1797
34	P	A	-0.0070
35	A	A	-0.0836
36	E	A	-0.9704
37	A	A	0.3513
38	V	A	1.4734
39	I	A	2.0177
40	G	A	1.2882
41	Y	A	1.1090
42	S	A	-0.6465
43	D	A	-2.1589
44	L	A	-1.3918
45	E	A	-2.3660
46	G	A	-1.8077
47	D	A	-1.6480
48	F	A	0.4280
49	D	A	-0.0298
50	V	A	0.6884
51	A	A	1.4983
52	V	A	2.5410
53	L	A	2.2528
54	P	A	1.3545
55	F	A	0.9884
56	S	A	-1.0746
57	N	A	-2.0459
58	S	A	-1.4281
59	T	A	-1.4806
60	N	A	-2.3618
61	N	A	-1.8478
62	G	A	0.0156
63	L	A	2.5419
64	L	A	2.9506
65	F	A	3.3157
66	I	A	2.0271
67	N	A	0.6535
68	T	A	1.0519
69	T	A	1.1988
70	I	A	2.2981
71	A	A	1.0271
72	S	A	0.5812
73	I	A	1.0460
74	A	A	0.3173
75	A	A	-0.7859
76	K	A	-2.3606
77	E	A	-2.3911
78	E	A	-2.6911
79	G	A	-0.9852
80	V	A	0.5032
81	S	A	0.0968
82	L	A	0.1009
83	E	A	-2.4670
84	K	A	-3.5869
85	R	A	-4.0604
86	E	A	-3.8818
87	A	A	-2.3769
88	E	A	-2.4884
89	A	A	-1.0457

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	1.5394	7.7593
4.5	1.4165	7.7593
5.0	1.258	7.7593
5.5	1.0891	7.7593
6.0	0.9346	7.7593
6.5	0.8166	7.7593
7.0	0.7436	7.7593
7.5	0.7044	7.7593
8.0	0.6832	7.7593
8.5	0.6731	7.7593
9.0	0.6746	7.7593