Project name: 47w

Chain sequence(s)	A: AALAAINAKIAANKAKFDQDKADVFAKFKANLATMEAQIAANDLAGLNATFDAAVAGEDAATKLHLFTFVSKKLVEKNKAAMGLQFEKKYNAPILAAITA
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                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/973c10cbb40ea4c/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)

• Minimal score value: -3.3132
• Maximal score value: 1.5715
• Average score: -0.8077
• Total score value: -80.7735

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	A	A	0.6574
2	A	A	1.0252
3	L	A	1.5715
4	A	A	0.6779
5	A	A	0.4996
6	I	A	0.8900
7	N	A	-0.4637
8	A	A	-0.6758
9	K	A	-1.4026
10	I	A	-0.7389
11	A	A	-0.9644
12	A	A	-1.0651
13	N	A	-1.8749
14	K	A	-2.5685
15	A	A	-2.2515
16	K	A	-2.8764
17	F	A	-1.8584
18	D	A	-3.3132
19	Q	A	-3.2270
20	D	A	-2.6204
21	K	A	-2.0742
22	A	A	-1.9195
23	D	A	-2.3554
24	V	A	0.0000
25	F	A	-1.2518
26	A	A	-1.6359
27	K	A	-2.2967
28	F	A	-1.5192
29	K	A	-2.1250
30	A	A	-1.1350
31	N	A	-1.0321
32	L	A	0.0000
33	A	A	-0.6806
34	T	A	-0.5558
35	M	A	0.0000
36	E	A	-0.9361
37	A	A	-0.6172
38	Q	A	-0.8907
39	I	A	0.0000
40	A	A	-1.0593
41	A	A	-0.8953
42	N	A	-1.8052
43	D	A	-1.3388
44	L	A	-0.6469
45	A	A	-0.3171
46	G	A	-0.5612
47	L	A	0.0000
48	N	A	-0.7236
49	A	A	-0.3637
50	T	A	-0.4451
51	F	A	0.0000
52	D	A	-1.1526
53	A	A	-0.6512
54	A	A	0.0000
55	V	A	0.0000
56	A	A	-0.9735
57	G	A	-1.3556
58	E	A	-1.9198
59	D	A	-2.1425
60	A	A	-0.6210
61	A	A	-0.4478
62	T	A	0.0000
63	K	A	-0.5284
64	L	A	0.4051
65	H	A	0.0661
66	L	A	0.0000
67	F	A	-0.1860
68	T	A	-0.2330
69	F	A	-0.2829
70	V	A	0.0000
71	S	A	-0.6600
72	K	A	-1.4689
73	K	A	-1.5769
74	L	A	0.0000
75	V	A	-0.3351
76	E	A	-2.3325
77	K	A	-2.4465
78	N	A	-1.9954
79	K	A	-1.0891
80	A	A	-0.1901
81	A	A	0.1247
82	M	A	0.0000
83	G	A	-0.3654
84	L	A	0.1696
85	Q	A	-1.3411
86	F	A	0.0000
87	E	A	-2.5995
88	K	A	-3.0559
89	K	A	-2.7282
90	Y	A	0.0000
91	N	A	-1.6872
92	A	A	-0.7450
93	P	A	-0.5801
94	I	A	0.0000
95	L	A	1.1242
96	A	A	0.6093
97	A	A	0.3239
98	I	A	0.8479
99	T	A	0.5994
100	A	A	0.4081

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	-0.19	3.0513
4.5	-0.2553	3.0524
5.0	-0.3321	3.0555
5.5	-0.4031	3.0643
6.0	-0.4439	3.0844
6.5	-0.4367	3.119
7.0	-0.3844	3.1643
7.5	-0.3021	3.2145
8.0	-0.2016	3.2666
8.5	-0.0873	3.3191
9.0	0.0413	3.3713