Project name: 2120

Chain sequence(s)	A: HPLFDILKISESLTDAQKAEISAIVDKYTDITNEAIEKINTLDISDSLKTQISNLLIETVGAPITIADLQNISGITAADIAKLKPIIDDYNKKRAEIDAELADLLEKIQA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f0c2358f5f16c9e/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)

• Minimal score value: -3.7384
• Maximal score value: 1.596
• Average score: -1.3324
• Total score value: -146.5669

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	H	A	-0.3389
2	P	A	-0.9651
3	L	A	0.2237
4	F	A	0.1686
5	D	A	-1.4301
6	I	A	0.0000
7	L	A	0.2256
8	K	A	-1.5284
9	I	A	-0.9340
10	S	A	-1.2470
11	E	A	-2.0379
12	S	A	-1.3932
13	L	A	-1.1652
14	T	A	-1.8818
15	D	A	-2.6747
16	A	A	-1.9370
17	Q	A	-2.2029
18	K	A	-3.1350
19	A	A	-2.0779
20	E	A	-2.5351
21	I	A	0.0000
22	S	A	-1.5401
23	A	A	-1.4332
24	I	A	-1.2862
25	V	A	-1.4078
26	D	A	-2.5769
27	K	A	-2.9534
28	Y	A	-1.8692
29	T	A	-2.1185
30	D	A	-3.5417
31	I	A	0.0000
32	T	A	0.0000
33	N	A	-3.2205
34	E	A	-3.7384
35	A	A	0.0000
36	I	A	-2.4601
37	E	A	-3.7152
38	K	A	-3.1024
39	I	A	0.0000
40	N	A	-2.8309
41	T	A	-1.7995
42	L	A	-1.9539
43	D	A	-2.1994
44	I	A	-1.4731
45	S	A	-1.6082
46	D	A	-2.5365
47	S	A	-1.5043
48	L	A	0.0000
49	K	A	-1.9715
50	T	A	-1.4644
51	Q	A	-1.2629
52	I	A	0.0000
53	S	A	-0.8783
54	N	A	-0.7239
55	L	A	-0.2406
56	L	A	0.0000
57	I	A	1.0093
58	E	A	-0.5206
59	T	A	0.3684
60	V	A	1.5960
61	G	A	0.6882
62	A	A	0.2521
63	P	A	-0.5058
64	I	A	0.0000
65	T	A	-0.6600
66	I	A	-0.5912
67	A	A	-0.7569
68	D	A	-1.3261
69	L	A	0.0000
70	Q	A	-1.9589
71	N	A	-2.1286
72	I	A	0.0000
73	S	A	-1.1242
74	G	A	-0.9560
75	I	A	0.0000
76	T	A	-0.2522
77	A	A	-0.2078
78	A	A	-0.0677
79	D	A	0.0000
80	I	A	-0.5360
81	A	A	-0.6814
82	K	A	-1.4832
83	L	A	0.0000
84	K	A	-2.0475
85	P	A	-1.8927
86	I	A	0.0000
87	I	A	0.0000
88	D	A	-3.1711
89	D	A	-2.8413
90	Y	A	0.0000
91	N	A	-2.5149
92	K	A	-3.5095
93	K	A	-3.0778
94	R	A	0.0000
95	A	A	-2.2971
96	E	A	-3.0948
97	I	A	0.0000
98	D	A	-1.9725
99	A	A	-2.1987
100	E	A	-3.0216
101	L	A	0.0000
102	A	A	-2.5655
103	D	A	-3.3995
104	L	A	0.0000
105	L	A	-2.5742
106	E	A	-3.6649
107	K	A	-3.1880
108	I	A	-1.8383
109	Q	A	-2.0993
110	A	A	-1.4778

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	-0.642	2.6228
4.5	-0.7946	2.5589
5.0	-0.9834	2.4314
5.5	-1.1801	2.244
6.0	-1.3542	2.0566
6.5	-1.4823	1.9503
7.0	-1.5571	1.8623
7.5	-1.5884	1.8073
8.0	-1.5908	1.782
8.5	-1.5684	1.7725
9.0	-1.5175	1.7694