Project name: 4fa329e96c9e51a

Chain sequence(s)	A: KWGKAAAKDKQSIFDITVARKMSFVIAAPGGGNSGKLEVRESKILKKSVELNTSDASDRKHIKMAKYNSVKLTIRNLEELKPGYTLRVKSELMEGQYIGA
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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4fa329e96c9e51a/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)

• Minimal score value: -4.3516
• Maximal score value: 0.1559
• Average score: -1.6567
• Total score value: -165.6746

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	K	A	-1.4057
2	W	A	-0.1029
3	G	A	-0.7505
4	K	A	-1.6041
5	A	A	-1.6609
6	A	A	-1.9240
7	A	A	-2.3598
8	K	A	-3.3062
9	D	A	-3.8302
10	K	A	-3.8590
11	Q	A	-2.5490
12	S	A	0.0000
13	I	A	-0.0978
14	F	A	-0.5324
15	D	A	-1.9814
16	I	A	-0.8975
17	T	A	-0.8331
18	V	A	0.0000
19	A	A	-1.5594
20	R	A	-3.2493
21	K	A	-3.1541
22	M	A	-1.0143
23	S	A	-0.8491
24	F	A	0.0000
25	V	A	-0.2830
26	I	A	0.1559
27	A	A	0.0000
28	A	A	-0.7097
29	P	A	-0.7613
30	G	A	-1.2636
31	G	A	-1.4269
32	G	A	-1.4689
33	N	A	-1.9682
34	S	A	-1.5521
35	G	A	-2.0755
36	K	A	-2.8103
37	L	A	-2.1419
38	E	A	-3.0228
39	V	A	-2.6076
40	R	A	-3.7742
41	E	A	-3.9220
42	S	A	-2.3474
43	K	A	-2.5896
44	I	A	-1.7312
45	L	A	-2.2983
46	K	A	-3.2255
47	K	A	-2.7575
48	S	A	-2.2037
49	V	A	-1.7618
50	E	A	-2.4236
51	L	A	-1.6994
52	N	A	-2.2100
53	T	A	-1.7998
54	S	A	-1.7193
55	D	A	-3.0410
56	A	A	-2.1893
57	S	A	-2.6280
58	D	A	-4.0452
59	R	A	-3.7500
60	K	A	-3.4489
61	H	A	-2.3944
62	I	A	-1.3335
63	K	A	-1.8967
64	M	A	-0.0225
65	A	A	-0.1728
66	K	A	-1.3230
67	Y	A	-0.1242
68	N	A	-1.4503
69	S	A	-0.6239
70	V	A	-0.8262
71	K	A	-1.5865
72	L	A	0.0000
73	T	A	-1.2884
74	I	A	-1.7257
75	R	A	-2.9542
76	N	A	-3.4517
77	L	A	0.0000
78	E	A	-4.3516
79	E	A	-3.5984
80	L	A	0.0000
81	K	A	-2.9510
82	P	A	-2.2023
83	G	A	-1.0533
84	Y	A	-0.7647
85	T	A	-0.9349
86	L	A	0.0000
87	R	A	-2.8839
88	V	A	0.0000
89	K	A	-2.0760
90	S	A	0.0000
91	E	A	-3.1490
92	L	A	0.0000
93	M	A	-1.5996
94	E	A	-2.6276
95	G	A	-1.3406
96	Q	A	0.0000
97	Y	A	0.0235
98	I	A	0.0000
99	G	A	0.0000
100	A	A	0.0311

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	-2.0969	0.932
4.5	-2.2069	0.9165
5.0	-2.333	0.9595
5.5	-2.4433	1.0669
6.0	-2.5001	1.2746
6.5	-2.4776	1.5727
7.0	-2.3824	1.9203
7.5	-2.2428	2.2874
8.0	-2.0795	2.6603
8.5	-1.8993	3.0328
9.0	-1.7053	3.3982