Project name: e78df64a57db4a1

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSGNAGTGSAGSSYHHGGQAASQPTQGSDDAE
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e78df64a57db4a1/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)

• Minimal score value: -3.1071
• Maximal score value: 1.5524
• Average score: -0.7456
• Total score value: -76.0497

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	M	A	0.5322
2	A	A	-0.5565
3	K	A	-1.9880
4	G	A	-1.6567
5	Q	A	-2.2888
6	S	A	-1.5079
7	L	A	-0.5293
8	Q	A	-1.8273
9	D	A	-2.6512
10	P	A	-1.7094
11	F	A	-0.9873
12	L	A	0.0000
13	N	A	-2.3719
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-2.5189
17	R	A	-3.0524
18	E	A	-2.2263
19	R	A	-2.3992
20	V	A	0.0000
21	P	A	-1.3792
22	V	A	0.0000
23	S	A	-0.4651
24	I	A	0.0000
25	Y	A	0.6582
26	L	A	0.9993
27	V	A	1.2039
28	N	A	-0.1720
29	G	A	0.1622
30	I	A	1.0065
31	K	A	-0.7291
32	L	A	-0.8458
33	Q	A	-1.8186
34	G	A	-1.5231
35	Q	A	-1.9848
36	I	A	0.0000
37	E	A	-1.4132
38	S	A	-0.7820
39	F	A	-0.3348
40	D	A	-0.9652
41	Q	A	-0.9411
42	F	A	1.2160
43	V	A	0.0000
44	I	A	0.0000
45	L	A	0.4921
46	L	A	0.0000
47	K	A	-1.1267
48	N	A	-1.4238
49	T	A	-0.0105
50	V	A	1.1405
51	S	A	0.1887
52	Q	A	0.4448
53	M	A	1.3737
54	V	A	0.0000
55	Y	A	1.5524
56	K	A	0.6318
57	H	A	-0.0028
58	A	A	0.5262
59	I	A	0.6817
60	S	A	0.5538
61	T	A	0.5691
62	V	A	0.5554
63	V	A	0.6486
64	P	A	-0.3036
65	S	A	-0.7553
66	R	A	-1.2074
67	P	A	-0.7245
68	V	A	-0.5777
69	S	A	-0.7030
70	H	A	-1.1918
71	H	A	-1.6097
72	S	A	-1.6911
73	G	A	-1.8700
74	N	A	-1.8784
75	A	A	-1.1739
76	G	A	-1.1238
77	T	A	-0.7792
78	G	A	-0.7568
79	S	A	-0.6428
80	A	A	-0.5303
81	G	A	-0.5656
82	S	A	-0.2851
83	S	A	-0.1862
84	Y	A	0.2674
85	H	A	-1.0922
86	H	A	-1.4463
87	G	A	-1.5595
88	G	A	-1.5958
89	Q	A	-1.4986
90	A	A	-0.6914
91	A	A	-0.5966
92	S	A	-0.8235
93	Q	A	-1.4292
94	P	A	-1.2177
95	T	A	-1.1582
96	Q	A	-1.6005
97	G	A	-1.6889
98	S	A	-1.9658
99	D	A	-2.8957
100	D	A	-3.1071
101	A	A	-2.1738
102	E	A	-2.1683

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	-0.6049	3.5099
4.5	-0.6491	3.4433
5.0	-0.6961	3.3843
5.5	-0.7346	3.343
6.0	-0.7553	3.3191
6.5	-0.7583	3.297
7.0	-0.754	3.2643
7.5	-0.7507	3.2246
8.0	-0.7482	3.1899
8.5	-0.7414	3.1716
9.0	-0.7258	3.1717