Project name: d96735a3731a782

Chain sequence(s)	A: AYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMLEFGSAYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMEKR
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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d96735a3731a782/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)

• Minimal score value: -3.2185
• Maximal score value: 2.0756
• Average score: 0.2204
• Total score value: 24.2469

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	0.6516
2	Y	A	1.2817
3	A	A	0.2618
4	P	A	-0.3930
5	S	A	-1.0786
6	E	A	-2.0505
7	P	A	-1.0883
8	W	A	0.2789
9	S	A	0.3276
10	T	A	0.9811
11	L	A	1.7494
12	T	A	0.4974
13	P	A	0.0717
14	T	A	-0.0076
15	A	A	0.2059
16	T	A	0.5110
17	Y	A	1.1720
18	S	A	0.2964
19	G	A	0.0075
20	G	A	0.3731
21	V	A	1.2084
22	T	A	0.0343
23	D	A	-1.0089
24	Y	A	0.2344
25	A	A	-0.0677
26	S	A	0.1763
27	T	A	0.7160
28	F	A	1.2176
29	G	A	1.2469
30	I	A	2.0756
31	A	A	1.3096
32	V	A	1.8969
33	Q	A	0.3411
34	P	A	0.8399
35	I	A	1.8090
36	S	A	0.4982
37	T	A	0.2455
38	T	A	-0.0563
39	S	A	-0.4123
40	S	A	-0.3993
41	A	A	-0.2571
42	S	A	-0.3384
43	S	A	-0.2979
44	A	A	-0.0961
45	A	A	-0.0496
46	T	A	-0.1009
47	T	A	-0.1428
48	A	A	-0.0049
49	S	A	0.1576
50	S	A	0.2190
51	M	A	1.0802
52	L	A	1.0057
53	E	A	-0.2705
54	F	A	1.3790
55	G	A	0.1399
56	S	A	0.1701
57	A	A	0.6546
58	Y	A	1.3815
59	A	A	0.3536
60	P	A	-0.2610
61	S	A	-0.8907
62	E	A	-1.8812
63	P	A	-1.0433
64	W	A	0.3612
65	S	A	0.1258
66	T	A	0.9106
67	L	A	1.7008
68	T	A	0.6102
69	P	A	0.1278
70	T	A	0.1205
71	A	A	0.2066
72	T	A	0.3568
73	Y	A	1.2131
74	S	A	0.3396
75	G	A	0.0762
76	G	A	0.5064
77	V	A	1.2911
78	T	A	0.1913
79	D	A	-1.0836
80	Y	A	0.3366
81	A	A	0.1465
82	S	A	0.4434
83	T	A	0.8402
84	F	A	1.1378
85	G	A	1.0804
86	I	A	1.7778
87	A	A	1.2382
88	V	A	2.0041
89	Q	A	0.4083
90	P	A	0.8866
91	I	A	1.8417
92	S	A	0.4995
93	T	A	0.2349
94	T	A	-0.0581
95	S	A	-0.4117
96	S	A	-0.4131
97	A	A	-0.2806
98	S	A	-0.3552
99	S	A	-0.2935
100	A	A	-0.1005
101	A	A	-0.0506
102	T	A	-0.1005
103	T	A	-0.1378
104	A	A	-0.0137
105	S	A	-0.2601
106	S	A	-0.5138
107	M	A	-0.6607
108	E	A	-2.6749
109	K	A	-3.2185
110	R	A	-3.0013

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	0.8908	4.3363
4.5	0.8361	4.1726
5.0	0.7705	3.964
5.5	0.7036	3.7449
6.0	0.6448	3.5493
6.5	0.6012	3.5034
7.0	0.5728	3.5034
7.5	0.5536	3.5034
8.0	0.5388	3.5034
8.5	0.5271	3.5034
9.0	0.5198	3.5034