Project name: Bin

Chain sequence(s)	A: SGGAGSGGEVLKETVREVAKASGDPQVRFYAAVAIALLDAGQPEMAKIAAREAGEIAGPEALKKVNEAIEKLGGGGSGGGGSDYKDDDDKGSHHHHHH
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                                          (00:02:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9ea6729fc6cdcba/tmp/folded.pdb                (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:24)

• Minimal score value: -5.137
• Maximal score value: 1.1491
• Average score: -1.6344
• Total score value: -160.1753

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	-0.5521
2	G	A	-0.8528
3	G	A	-0.9150
4	A	A	-0.8906
5	G	A	-1.1677
6	S	A	-1.1939
7	G	A	-1.7137
8	G	A	-1.8088
9	E	A	-2.4307
10	V	A	-1.6158
11	L	A	0.0000
12	K	A	-2.3260
13	E	A	-3.1031
14	T	A	-2.6573
15	V	A	0.0000
16	R	A	-3.5607
17	E	A	-3.5200
18	V	A	0.0000
19	A	A	-2.6422
20	K	A	-3.1332
21	A	A	-1.5826
22	S	A	-1.5865
23	G	A	-1.6931
24	D	A	-1.5349
25	P	A	-1.5084
26	Q	A	-1.3033
27	V	A	0.0000
28	R	A	-2.1548
29	F	A	0.6214
30	Y	A	0.4564
31	A	A	0.0000
32	A	A	0.2972
33	V	A	1.1491
34	A	A	0.0000
35	I	A	-0.5840
36	A	A	-0.2380
37	L	A	-0.5561
38	L	A	-1.3532
39	D	A	-1.9916
40	A	A	-1.1223
41	G	A	-1.4197
42	Q	A	-1.6204
43	P	A	-1.3878
44	E	A	-1.7020
45	M	A	0.0052
46	A	A	0.0000
47	K	A	-1.0740
48	I	A	0.3187
49	A	A	0.0000
50	A	A	0.0000
51	R	A	-1.9553
52	E	A	-1.2494
53	A	A	0.0000
54	G	A	0.0000
55	E	A	-2.3184
56	I	A	-0.4622
57	A	A	-1.3003
58	G	A	-1.1670
59	P	A	-1.9233
60	E	A	-2.8966
61	A	A	-2.4911
62	L	A	-2.7154
63	K	A	-3.6566
64	K	A	-3.0932
65	V	A	0.0000
66	N	A	-3.0716
67	E	A	-3.6015
68	A	A	0.0000
69	I	A	0.0000
70	E	A	-3.6268
71	K	A	-3.1043
72	L	A	-2.2839
73	G	A	-1.8867
74	G	A	-1.9615
75	G	A	-1.5956
76	G	A	-1.2833
77	S	A	-1.1327
78	G	A	-1.2797
79	G	A	-1.2846
80	G	A	-1.5238
81	G	A	-1.5720
82	S	A	-1.3276
83	D	A	-2.2656
84	Y	A	-1.4071
85	K	A	-3.4545
86	D	A	-4.3534
87	D	A	-4.7578
88	D	A	-5.1370
89	D	A	-4.5795
90	K	A	-3.8771
91	G	A	-2.6970
92	S	A	-2.0220
93	H	A	-2.3533
94	H	A	-2.4094
95	H	A	-2.6448
96	H	A	-2.5907
97	H	A	-2.3539
98	H	A	-1.8595

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	-1.2177	2.5667
4.5	-1.3514	2.5416
5.0	-1.5179	2.5114
5.5	-1.6858	2.4787
6.0	-1.8206	2.446
6.5	-1.9012	2.416
7.0	-1.9318	2.391
7.5	-1.9315	2.3713
8.0	-1.9145	2.3563
8.5	-1.8828	2.3462
9.0	-1.8325	2.3406