Project name: 3e96f8a221e9079

Chain sequence(s)	A: MASRQNNKQELDERARQGETVVPGGTGGKSLEAQQHLAEGRSKGGQTRKEQLGTEGYQEMGRKGGLSTVEKSGEERAQEEGIGIDESKFRTGNNKNQNQNEDQDK
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3e96f8a221e9079/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:24)

• Minimal score value: -4.8855
• Maximal score value: 0.7059
• Average score: -2.5179
• Total score value: -264.3807

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	0.7059
2	A	A	-0.6863
3	S	A	-1.7974
4	R	A	-3.4730
5	Q	A	-3.8216
6	N	A	-3.9323
7	N	A	-4.5045
8	K	A	-4.7647
9	Q	A	-4.5877
10	E	A	-4.6183
11	L	A	-3.4262
12	D	A	-4.1582
13	E	A	-4.8855
14	R	A	-4.2135
15	A	A	0.0000
16	R	A	-4.4552
17	Q	A	-3.7218
18	G	A	-3.1950
19	E	A	-2.7110
20	T	A	-1.3229
21	V	A	-0.5735
22	V	A	0.3518
23	P	A	-0.1403
24	G	A	-0.4601
25	G	A	-0.5031
26	T	A	-0.5546
27	G	A	-0.6699
28	G	A	-1.8670
29	K	A	-3.5318
30	S	A	-2.8315
31	L	A	-2.5349
32	E	A	-2.7309
33	A	A	-2.0238
34	Q	A	0.0000
35	Q	A	-2.5489
36	H	A	-2.5774
37	L	A	-1.7023
38	A	A	-2.2273
39	E	A	-3.1002
40	G	A	-2.8719
41	R	A	-3.2201
42	S	A	-3.0139
43	K	A	-3.7495
44	G	A	-3.4047
45	G	A	-3.5685
46	Q	A	-4.0898
47	T	A	-3.8083
48	R	A	-4.4367
49	K	A	-4.4507
50	E	A	-4.2295
51	Q	A	-3.6190
52	L	A	0.0000
53	G	A	-2.7391
54	T	A	-1.7582
55	E	A	-2.4268
56	G	A	0.0000
57	Y	A	-0.8215
58	Q	A	-1.9309
59	E	A	-1.9899
60	M	A	-1.1480
61	G	A	-1.4612
62	R	A	-1.5963
63	K	A	-1.9853
64	G	A	-1.5709
65	G	A	-1.1200
66	L	A	-1.5739
67	S	A	-1.4466
68	T	A	-0.5343
69	V	A	0.5362
70	E	A	-1.7000
71	K	A	-2.2589
72	S	A	-2.0490
73	G	A	0.0000
74	E	A	-3.5126
75	E	A	-4.0500
76	R	A	-3.7439
77	A	A	0.0000
78	Q	A	-3.7390
79	E	A	-4.0547
80	E	A	-3.4331
81	G	A	-2.3302
82	I	A	-1.5847
83	G	A	-1.3335
84	I	A	-1.4158
85	D	A	-2.4331
86	E	A	-2.1272
87	S	A	-1.7970
88	K	A	-2.2005
89	F	A	-1.7546
90	R	A	-2.6163
91	T	A	-1.8497
92	G	A	-2.4058
93	N	A	-3.1497
94	N	A	-3.4734
95	K	A	-3.9775
96	N	A	-3.8490
97	Q	A	-3.7578
98	N	A	-3.7782
99	Q	A	-3.8188
100	N	A	-4.0786
101	E	A	-4.5043
102	D	A	-4.5795
103	Q	A	-4.1511
104	D	A	-3.9889
105	K	A	-3.0601

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	-2.3509	2.1556
4.5	-2.4943	2.1556
5.0	-2.6734	2.1556
5.5	-2.856	2.1556
6.0	-3.0066	2.1556
6.5	-3.0951	2.1556
7.0	-3.1141	2.1556
7.5	-3.0813	2.1556
8.0	-3.0192	2.1556
8.5	-2.9408	2.1556
9.0	-2.8512	2.1556