Project name: 542dc13c1440081

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQVESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNPSGSTNNYHGSNPSAPQQPQQDSDDAE
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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/542dc13c1440081/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -3.3928
• Maximal score value: 1.2664
• Average score: -0.9015
• Total score value: -91.053

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	0.4865
2	A	A	-0.5681
3	K	A	-1.7286
4	G	A	-1.4915
5	Q	A	-1.7286
6	S	A	-1.3529
7	L	A	-0.2291
8	Q	A	-0.8668
9	D	A	-1.3541
10	P	A	-1.0367
11	F	A	-0.3431
12	L	A	0.0000
13	N	A	-1.9966
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-2.8864
17	R	A	-3.3665
18	E	A	-2.6914
19	R	A	-3.3928
20	V	A	0.0000
21	P	A	-1.5909
22	V	A	0.0000
23	S	A	-0.2688
24	I	A	0.0000
25	Y	A	0.9200
26	L	A	1.0766
27	V	A	1.2654
28	N	A	-0.1251
29	G	A	0.2401
30	I	A	1.1467
31	K	A	-0.4065
32	L	A	-0.6703
33	Q	A	-1.6296
34	G	A	-1.7156
35	Q	A	-2.4219
36	V	A	0.0000
37	E	A	-1.9601
38	S	A	-0.9493
39	F	A	-0.3552
40	D	A	-1.0354
41	Q	A	-1.0183
42	F	A	1.0386
43	V	A	0.0000
44	I	A	0.0000
45	L	A	0.0880
46	L	A	0.0000
47	K	A	-1.4990
48	N	A	-1.5702
49	T	A	-0.0824
50	V	A	1.0737
51	S	A	0.0268
52	Q	A	0.1769
53	M	A	1.2664
54	V	A	0.0000
55	Y	A	0.9927
56	K	A	0.3609
57	H	A	-0.1553
58	A	A	0.4044
59	I	A	0.6627
60	S	A	0.6032
61	T	A	0.6837
62	V	A	0.7165
63	V	A	0.8367
64	P	A	-0.2151
65	S	A	-0.6918
66	R	A	-1.1626
67	P	A	-0.6975
68	V	A	-0.5807
69	S	A	-0.7163
70	H	A	-1.1008
71	H	A	-1.7030
72	S	A	-1.6323
73	N	A	-2.3137
74	N	A	-2.4160
75	P	A	-1.4767
76	S	A	-1.1979
77	G	A	-1.1254
78	S	A	-1.0850
79	T	A	-1.1092
80	N	A	-1.7995
81	N	A	-1.6363
82	Y	A	-0.3274
83	H	A	-1.3235
84	G	A	-1.2225
85	S	A	-1.2717
86	N	A	-1.8062
87	P	A	-1.1026
88	S	A	-0.9172
89	A	A	-0.8610
90	P	A	-1.2403
91	Q	A	-2.1629
92	Q	A	-2.4231
93	P	A	-2.3414
94	Q	A	-2.9544
95	Q	A	-3.1171
96	D	A	-3.2476
97	S	A	-2.8378
98	D	A	-3.2739
99	D	A	-3.0887
100	A	A	-2.2577
101	E	A	-2.1956

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	-0.652	3.2812
4.5	-0.6959	3.2029
5.0	-0.747	3.1284
5.5	-0.7924	3.069
6.0	-0.8208	3.0323
6.5	-0.8324	3.0082
7.0	-0.8372	2.9767
7.5	-0.8422	2.9334
8.0	-0.8468	2.8907
8.5	-0.8472	2.8637
9.0	-0.8395	2.8583