Project name: 5074d09dc9a50d3

Chain sequence(s)	A: DVDRREEMGRLLKESEELLKELKEKHKDSEKLLEELEKVFERELENINKGDPESFDGDPAQKKNVEKLLKELRKESKKVGKETEEKVQKLESLYKQFWKLQE
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                                          (00:10:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5074d09dc9a50d3/tmp/folded.pdb                (00:10:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:28)

• Minimal score value: -4.298
• Maximal score value: 0.0
• Average score: -2.5027
• Total score value: -255.2722

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	D	A	-2.6030
2	V	A	-1.3405
3	D	A	-3.4200
4	R	A	-4.0396
5	R	A	-3.4803
6	E	A	-4.1692
7	E	A	-3.9361
8	M	A	0.0000
9	G	A	0.0000
10	R	A	-3.6893
11	L	A	-2.4284
12	L	A	0.0000
13	K	A	-3.5545
14	E	A	-3.1470
15	S	A	0.0000
16	E	A	-3.7144
17	E	A	-3.8021
18	L	A	-2.7794
19	L	A	0.0000
20	K	A	-4.1345
21	E	A	-4.0348
22	L	A	0.0000
23	K	A	-4.2833
24	E	A	-4.2394
25	K	A	-3.8540
26	H	A	0.0000
27	K	A	-4.0517
28	D	A	-3.6043
29	S	A	0.0000
30	E	A	-4.2980
31	K	A	-3.7352
32	L	A	0.0000
33	L	A	0.0000
34	E	A	-3.6035
35	E	A	-3.0373
36	L	A	0.0000
37	E	A	-3.3113
38	K	A	-3.2347
39	V	A	-2.3192
40	F	A	0.0000
41	E	A	-3.9548
42	R	A	-3.9211
43	E	A	-2.9016
44	L	A	-3.4408
45	E	A	-4.2540
46	N	A	-3.8928
47	I	A	0.0000
48	N	A	-3.7317
49	K	A	-3.6479
50	G	A	-2.9117
51	D	A	-3.4669
52	P	A	-2.3052
53	E	A	-2.7631
54	S	A	-2.5929
55	F	A	-1.7075
56	D	A	-2.7152
57	G	A	-2.3854
58	D	A	-2.4819
59	P	A	-2.1227
60	A	A	-2.1351
61	Q	A	-2.7328
62	K	A	-3.0219
63	K	A	-3.6703
64	N	A	-3.2415
65	V	A	0.0000
66	E	A	-3.6231
67	K	A	-3.9239
68	L	A	-2.5879
69	L	A	0.0000
70	K	A	-3.7216
71	E	A	-3.0148
72	L	A	0.0000
73	R	A	-4.0116
74	K	A	-3.8940
75	E	A	-3.3975
76	S	A	0.0000
77	K	A	-4.1532
78	K	A	-3.1380
79	V	A	-1.9548
80	G	A	-2.5571
81	K	A	-3.7369
82	E	A	-3.6836
83	T	A	0.0000
84	E	A	-3.9316
85	E	A	-4.2193
86	K	A	-3.2016
87	V	A	0.0000
88	Q	A	-3.0252
89	K	A	-2.7719
90	L	A	0.0000
91	E	A	-2.9923
92	S	A	-1.9934
93	L	A	-1.7113
94	Y	A	0.0000
95	K	A	-2.7176
96	Q	A	-2.1526
97	F	A	0.0000
98	W	A	-1.9827
99	K	A	-2.7972
100	L	A	-2.2571
101	Q	A	-1.9632
102	E	A	-2.3134

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	-2.6976	2.0058
4.5	-2.8868	1.6647
5.0	-3.1333	1.2059
5.5	-3.3863	0.686
6.0	-3.5811	0.155
6.5	-3.664	0.0
7.0	-3.6249	0.0
7.5	-3.4973	0.0
8.0	-3.3217	0.0
8.5	-3.12	0.0
9.0	-2.899	0.0