Project name: 32e

Chain sequence(s)	A: SLADAADDAKSDLQNLLSSYKKSDLINLILLYNPDSNKAVLVATKKSDLINTLADIIINNAINTVNILYPDDSADEKVTKFKEIMDSEIKFIKAMCDESV
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3c8d4987700ae69/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -3.7294
• Maximal score value: 1.9452
• Average score: -1.1744
• Total score value: -117.4425

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	S	A	-1.2034
2	L	A	-1.5254
3	A	A	-1.3929
4	D	A	-2.8583
5	A	A	0.0000
6	A	A	0.0000
7	D	A	-3.6783
8	D	A	-3.7294
9	A	A	-3.0933
10	K	A	-3.1354
11	S	A	-2.7846
12	D	A	-3.1217
13	L	A	0.0000
14	Q	A	-2.0186
15	N	A	-2.0783
16	L	A	-1.1869
17	L	A	0.0000
18	S	A	-1.2203
19	S	A	-0.8459
20	Y	A	-1.6825
21	K	A	-2.4009
22	K	A	-1.9702
23	S	A	-1.3186
24	D	A	-1.8633
25	L	A	0.0000
26	I	A	0.0000
27	N	A	-1.3139
28	L	A	0.0000
29	I	A	0.0000
30	L	A	-0.7608
31	L	A	0.4105
32	Y	A	-0.0806
33	N	A	-1.1031
34	P	A	-1.5002
35	D	A	-2.4529
36	S	A	-1.6921
37	N	A	-1.7422
38	K	A	-1.5074
39	A	A	0.3068
40	V	A	1.4021
41	L	A	0.0810
42	V	A	0.9728
43	A	A	0.6742
44	T	A	-0.6785
45	K	A	-2.4350
46	K	A	-2.4264
47	S	A	-2.2114
48	D	A	-2.9638
49	L	A	0.0000
50	I	A	0.0000
51	N	A	-2.2396
52	T	A	-1.4266
53	L	A	0.0000
54	A	A	0.0000
55	D	A	-1.7228
56	I	A	-1.0426
57	I	A	0.0000
58	I	A	0.0000
59	N	A	-1.8218
60	N	A	-1.8564
61	A	A	0.0000
62	I	A	-0.6941
63	N	A	-1.1018
64	T	A	-0.0108
65	V	A	0.0000
66	N	A	-0.0918
67	I	A	1.9452
68	L	A	1.8258
69	Y	A	0.1408
70	P	A	-0.5134
71	D	A	-1.9197
72	D	A	-2.0993
73	S	A	-1.8242
74	A	A	-1.7168
75	D	A	-2.5839
76	E	A	-2.8219
77	K	A	-2.1231
78	V	A	-1.8581
79	T	A	-2.0239
80	K	A	-2.1587
81	F	A	0.0000
82	K	A	-2.8826
83	E	A	-3.1333
84	I	A	-1.8124
85	M	A	0.0000
86	D	A	-2.8044
87	S	A	-1.9662
88	E	A	-1.4721
89	I	A	-1.3610
90	K	A	-2.0726
91	F	A	-0.5539
92	I	A	0.0000
93	K	A	-1.9466
94	A	A	-1.0045
95	M	A	-0.6567
96	C	A	0.0000
97	D	A	-1.9055
98	E	A	-2.1666
99	S	A	-0.6122
100	V	A	0.7767

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	-0.6668	4.0783
4.5	-0.8178	4.039
5.0	-0.99	3.9921
5.5	-1.1559	3.9419
6.0	-1.2926	3.8907
6.5	-1.3892	3.8392
7.0	-1.4493	3.7877
7.5	-1.4846	3.7367
8.0	-1.5018	3.6872
8.5	-1.4965	3.6419
9.0	-1.459	3.6057