Project name: 691ac58ad96aa0a

Chain sequence(s)	A: MSCFDLCRPCGPTPLANSCNEPCVRQCQDSRVVIQPSPVVVTLPGPILSSFPQNTAAGSSTSAAVGSILSEEGVPISSGGFGISGLGSRFSGRRCLPC
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                                          (00:00:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/691ac58ad96aa0a/tmp/folded.pdb                (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)

• Minimal score value: -2.7714
• Maximal score value: 3.5568
• Average score: 0.1407
• Total score value: 13.7886

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	0.8277
2	S	A	0.4275
3	C	A	-0.0556
4	F	A	0.8614
5	D	A	-0.5122
6	L	A	-0.1549
7	C	A	-0.5699
8	R	A	-1.9535
9	P	A	-0.9466
10	C	A	-1.0341
11	G	A	-0.9274
12	P	A	-0.5085
13	T	A	-0.2137
14	P	A	0.1103
15	L	A	1.0740
16	A	A	0.0981
17	N	A	-1.1204
18	S	A	-0.9255
19	C	A	-1.1773
20	N	A	-2.0748
21	E	A	-2.1854
22	P	A	-0.7215
23	C	A	0.0138
24	V	A	0.9760
25	R	A	-0.9032
26	Q	A	-1.3058
27	C	A	-0.8403
28	Q	A	-2.0440
29	D	A	-2.7714
30	S	A	-1.5860
31	R	A	-1.0126
32	V	A	1.8750
33	V	A	2.7818
34	I	A	2.4564
35	Q	A	0.2221
36	P	A	-0.0259
37	S	A	0.1139
38	P	A	0.9074
39	V	A	2.8593
40	V	A	3.5568
41	V	A	3.3915
42	T	A	2.0510
43	L	A	1.8880
44	P	A	0.6821
45	G	A	0.3710
46	P	A	1.0368
47	I	A	2.4002
48	L	A	2.4415
49	S	A	1.4133
50	S	A	1.0445
51	F	A	1.3525
52	P	A	-0.3317
53	Q	A	-1.4575
54	N	A	-1.6991
55	T	A	-1.0870
56	A	A	-0.5901
57	A	A	-0.3886
58	G	A	-0.5948
59	S	A	-0.5729
60	S	A	-0.3037
61	T	A	-0.0541
62	S	A	0.1523
63	A	A	0.5142
64	A	A	1.1801
65	V	A	2.2146
66	G	A	1.0317
67	S	A	0.4232
68	I	A	1.5540
69	L	A	0.8048
70	S	A	-0.4367
71	E	A	-2.0897
72	E	A	-2.0647
73	G	A	-0.8941
74	V	A	0.7935
75	P	A	0.8848
76	I	A	1.9015
77	S	A	0.5329
78	S	A	0.1028
79	G	A	-0.1806
80	G	A	0.2678
81	F	A	1.8036
82	G	A	1.2378
83	I	A	1.9815
84	S	A	0.9542
85	G	A	0.4933
86	L	A	0.7863
87	G	A	-0.0553
88	S	A	-0.5624
89	R	A	-1.0612
90	F	A	0.3935
91	S	A	-0.7338
92	G	A	-1.4349
93	R	A	-2.3588
94	R	A	-2.1614
95	C	A	0.0118
96	L	A	1.3352
97	P	A	0.7925
98	C	A	1.0904

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	0.9864	4.6459
4.5	0.9467	4.6459
5.0	0.8943	4.6459
5.5	0.8329	4.6459
6.0	0.7687	4.6459
6.5	0.7083	4.6459
7.0	0.6577	4.6459
7.5	0.6194	4.6459
8.0	0.5921	4.6459
8.5	0.5741	4.6459
9.0	0.5643	4.6459