Project name: 9c69e1e848d8af2

Chain sequence(s)	A: MASLLLGTPSMACHSVSFSFSHSQSVAGVSLSSPPTLSLSSSVSTSPALPLIYCGRGDRKTAKGKRFNHSFGNARPKNKNKGRGPPKAPIFPKGDPSQKED
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c69e1e848d8af2/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)

• Minimal score value: -4.3277
• Maximal score value: 3.7663
• Average score: -0.4335
• Total score value: -43.7802

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	1.1918
2	A	A	0.8970
3	S	A	1.3739
4	L	A	2.6738
5	L	A	2.8902
6	L	A	2.4378
7	G	A	0.7177
8	T	A	-0.0688
9	P	A	-0.2373
10	S	A	0.2097
11	M	A	0.9728
12	A	A	0.5574
13	C	A	0.6946
14	H	A	-0.1288
15	S	A	0.5496
16	V	A	1.8900
17	S	A	1.5723
18	F	A	2.6804
19	S	A	1.6428
20	F	A	1.9306
21	S	A	0.2289
22	H	A	-1.0196
23	S	A	-1.1491
24	Q	A	-1.2981
25	S	A	-0.0515
26	V	A	1.3292
27	A	A	1.0129
28	G	A	0.9295
29	V	A	1.8182
30	S	A	1.2104
31	L	A	1.6552
32	S	A	0.5003
33	S	A	-0.1378
34	P	A	-0.1527
35	P	A	-0.0269
36	T	A	0.5988
37	L	A	1.7336
38	S	A	1.1477
39	L	A	1.7101
40	S	A	0.7467
41	S	A	0.4686
42	S	A	0.6118
43	V	A	1.4298
44	S	A	0.4267
45	T	A	0.3272
46	S	A	0.2652
47	P	A	0.2052
48	A	A	0.7892
49	L	A	2.1414
50	P	A	2.0140
51	L	A	3.3334
52	I	A	3.7663
53	Y	A	2.4961
54	C	A	1.0774
55	G	A	-1.0683
56	R	A	-2.5869
57	G	A	-1.7346
58	D	A	-1.6467
59	R	A	-3.2629
60	K	A	-3.3572
61	T	A	-2.6178
62	A	A	-2.1216
63	K	A	-3.1843
64	G	A	0.0000
65	K	A	-2.7913
66	R	A	-2.5373
67	F	A	-0.9336
68	N	A	-1.5307
69	H	A	-1.3075
70	S	A	-0.7228
71	F	A	-0.1216
72	G	A	-1.4967
73	N	A	-2.7361
74	A	A	-2.2379
75	R	A	-2.5948
76	P	A	-2.9730
77	K	A	-3.1719
78	N	A	-4.0965
79	K	A	-4.1928
80	N	A	-3.8562
81	K	A	-4.3277
82	G	A	-3.5257
83	R	A	-3.7649
84	G	A	-2.2400
85	P	A	-1.4994
86	P	A	-1.6217
87	K	A	-1.6498
88	A	A	-0.2437
89	P	A	0.7706
90	I	A	2.3002
91	F	A	2.2224
92	P	A	-0.0402
93	K	A	-1.7450
94	G	A	-2.2229
95	D	A	-3.0941
96	P	A	-2.2816
97	S	A	-2.2687
98	Q	A	-3.3235
99	K	A	-3.8592
100	E	A	-3.8455
101	D	A	-3.2244

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	-0.3459	6.0543
4.5	-0.3643	6.0568
5.0	-0.3825	6.0646
5.5	-0.3882	6.0861
6.0	-0.3638	6.1361
6.5	-0.3	6.2232
7.0	-0.2072	6.3382
7.5	-0.1032	6.4664
8.0	0.0037	6.5995
8.5	0.1126	6.7338
9.0	0.2238	6.8673