Project name: b08a8cf9048366e

Chain sequence(s)	A: MAEEKHHHHLFHHKKEGEDFQPAADGGADVYGYSTETVVTGTGNEGEYERITKEEKHHKHKEHLGEMGAVAAGAFALYEKHEAKKDPEHAHKHKIEEELAAAAAVGAGGFVFHEHHEKKQDHKEAKEASGEKKHHLFG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b08a8cf9048366e/tmp/folded.pdb                (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)

• Minimal score value: -5.714
• Maximal score value: 2.4534
• Average score: -1.6674
• Total score value: -230.1059

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	0.4465
2	A	A	-0.9543
3	E	A	-2.9567
4	E	A	-3.7705
5	K	A	-3.8839
6	H	A	-3.3208
7	H	A	-2.8180
8	H	A	-1.8824
9	H	A	-0.6577
10	L	A	1.1368
11	F	A	1.3572
12	H	A	-0.9423
13	H	A	-2.2022
14	K	A	-3.5404
15	K	A	-3.8620
16	E	A	-3.6796
17	G	A	-3.1156
18	E	A	-3.0449
19	D	A	-2.2207
20	F	A	-0.0325
21	Q	A	-1.1391
22	P	A	-0.7185
23	A	A	-0.4849
24	A	A	-1.1624
25	D	A	-2.1063
26	G	A	-1.7091
27	G	A	-1.3366
28	A	A	-0.7010
29	D	A	-0.7952
30	V	A	1.5179
31	Y	A	1.7945
32	G	A	1.0195
33	Y	A	1.2654
34	S	A	-0.1680
35	T	A	-0.5294
36	E	A	-0.9714
37	T	A	0.4296
38	V	A	1.9621
39	V	A	2.1493
40	T	A	1.0641
41	G	A	0.0302
42	T	A	-0.8811
43	G	A	-2.0391
44	N	A	-2.7581
45	E	A	-3.0303
46	G	A	-2.6524
47	E	A	-2.2394
48	Y	A	-0.7629
49	E	A	-2.3604
50	R	A	-2.3783
51	I	A	-0.2594
52	T	A	-1.4094
53	K	A	-3.3913
54	E	A	-4.3410
55	E	A	-4.1686
56	K	A	-4.3758
57	H	A	-4.2656
58	H	A	-4.5054
59	K	A	-4.0374
60	H	A	-3.4159
61	K	A	-3.9214
62	E	A	-4.2333
63	H	A	-2.9430
64	L	A	-0.9546
65	G	A	-1.6872
66	E	A	-1.7896
67	M	A	0.2612
68	G	A	0.0108
69	A	A	0.5626
70	V	A	1.8846
71	A	A	1.2366
72	A	A	1.4312
73	G	A	1.6831
74	A	A	1.9545
75	F	A	2.4534
76	A	A	1.3065
77	L	A	1.4787
78	Y	A	0.8664
79	E	A	-1.7255
80	K	A	-2.0569
81	H	A	-2.7925
82	E	A	-4.1432
83	A	A	-4.1680
84	K	A	-4.7168
85	K	A	-4.5103
86	D	A	-4.4985
87	P	A	-3.4976
88	E	A	-3.6859
89	H	A	-3.6483
90	A	A	-2.9939
91	H	A	-3.1009
92	K	A	-3.7775
93	H	A	-3.6267
94	K	A	-3.8362
95	I	A	-2.3310
96	E	A	-3.1569
97	E	A	-3.5669
98	E	A	-2.5712
99	L	A	-0.2221
100	A	A	-0.5715
101	A	A	-0.2242
102	A	A	0.2371
103	A	A	0.4878
104	A	A	1.0476
105	V	A	2.3475
106	G	A	1.3315
107	A	A	1.5305
108	G	A	1.6564
109	G	A	1.6678
110	F	A	2.2998
111	V	A	1.7903
112	F	A	1.4627
113	H	A	-0.7077
114	E	A	-1.8712
115	H	A	-2.3021
116	H	A	-3.5690
117	E	A	-4.8356
118	K	A	-5.3624
119	K	A	-5.3517
120	Q	A	-5.1498
121	D	A	-5.7140
122	H	A	-5.3406
123	K	A	-5.5368
124	E	A	-5.2246
125	A	A	-3.8366
126	K	A	-4.6050
127	E	A	-4.3816
128	A	A	-2.5369
129	S	A	-2.5986
130	G	A	-2.9754
131	E	A	-3.8801
132	K	A	-3.9439
133	K	A	-3.5888
134	H	A	-2.4250
135	H	A	-0.9216
136	L	A	1.4393
137	F	A	2.1188
138	G	A	0.7631

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	-1.7986	5.5623
4.5	-1.9514	5.513
5.0	-2.1457	5.4352
5.5	-2.3192	5.3469
6.0	-2.4111	5.2663
6.5	-2.3995	5.2029
7.0	-2.3064	5.1671
7.5	-2.1687	5.1631
8.0	-2.0119	5.1801
8.5	-1.846	5.206
9.0	-1.6727	5.2339