Project name: 7e1bd526f49c75a

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNPGGSNNYHGSNTTAQQQSQDADDAE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7e1bd526f49c75a/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)

• Minimal score value: -3.5044
• Maximal score value: 1.2713
• Average score: -0.9402
• Total score value: -93.082

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	0.4746
2	A	A	-0.5950
3	K	A	-1.6434
4	G	A	-1.2935
5	Q	A	-1.3157
6	S	A	-1.0626
7	L	A	-0.1199
8	Q	A	-0.9671
9	D	A	-1.4989
10	P	A	-1.0865
11	F	A	-0.4040
12	L	A	0.0000
13	N	A	-2.2206
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.1850
17	R	A	-3.4837
18	E	A	-2.6034
19	R	A	-3.5003
20	V	A	0.0000
21	P	A	-1.5949
22	V	A	0.0000
23	S	A	-0.2388
24	I	A	0.0000
25	Y	A	0.9406
26	L	A	1.1082
27	V	A	1.2713
28	N	A	-0.1202
29	G	A	0.2695
30	I	A	1.2297
31	K	A	-0.1381
32	L	A	-0.5700
33	Q	A	-1.6985
34	G	A	-1.8903
35	Q	A	-2.6839
36	I	A	0.0000
37	E	A	-2.6967
38	S	A	-1.3751
39	F	A	-0.5972
40	D	A	-1.1900
41	Q	A	-1.0139
42	F	A	1.0110
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.0992
46	L	A	0.0000
47	K	A	-1.8115
48	N	A	-1.7376
49	T	A	-0.0987
50	V	A	0.9457
51	S	A	-0.1257
52	Q	A	0.1504
53	M	A	0.8874
54	V	A	0.0000
55	Y	A	1.0743
56	K	A	0.4105
57	H	A	-0.1216
58	A	A	0.3925
59	I	A	0.6775
60	S	A	0.5700
61	T	A	0.6896
62	V	A	0.7122
63	V	A	0.8021
64	P	A	-0.2254
65	S	A	-0.6991
66	R	A	-1.1626
67	P	A	-0.7008
68	V	A	-0.5537
69	S	A	-0.6991
70	H	A	-1.1243
71	H	A	-1.6929
72	S	A	-1.6960
73	N	A	-2.3915
74	N	A	-2.5499
75	P	A	-1.6176
76	G	A	-1.5775
77	G	A	-1.8880
78	S	A	-1.5300
79	N	A	-1.9430
80	N	A	-1.7252
81	Y	A	-0.3267
82	H	A	-1.3356
83	G	A	-1.2000
84	S	A	-1.2105
85	N	A	-1.6715
86	T	A	-0.9769
87	T	A	-0.9216
88	A	A	-1.1825
89	Q	A	-2.1158
90	Q	A	-2.5260
91	Q	A	-2.6381
92	S	A	-2.2841
93	Q	A	-2.8064
94	D	A	-3.1403
95	A	A	-2.5013
96	D	A	-3.5044
97	D	A	-3.3537
98	A	A	-2.0756
99	E	A	-2.3700

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	-0.7481	3.3855
4.5	-0.7986	3.2974
5.0	-0.8605	3.2135
5.5	-0.9203	3.146
6.0	-0.9654	3.1006
6.5	-0.9931	3.0643
7.0	-1.0106	3.0184
7.5	-1.0252	2.9619
8.0	-1.038	2.908
8.5	-1.0464	2.8728
9.0	-1.0462	2.8627