Project name: 753b24d32cd52e3

Chain sequence(s)	A: GPVPPSTALRELIEELVNITQAPLCNGSMVWSINAGMYCAALESLINVSGCSAIEKTQRMLSGFCPHSLHVRDTKIEVAQFVKDLLLHLKKLFREGQF
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                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/753b24d32cd52e3/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)

• Minimal score value: -3.0665
• Maximal score value: 1.4447
• Average score: -0.7107
• Total score value: -69.652

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
2	G	A	-0.1174
3	P	A	0.2841
4	V	A	1.3026
5	P	A	0.3046
6	P	A	0.0253
7	S	A	-0.3188
8	T	A	-0.8017
9	A	A	-0.4976
10	L	A	0.0000
11	R	A	-2.4747
12	E	A	-2.7737
13	L	A	0.0000
14	I	A	0.0000
15	E	A	-2.8807
16	E	A	-2.1560
17	L	A	0.0000
18	V	A	-0.6244
19	N	A	-1.7266
20	I	A	-0.9774
21	T	A	-1.1703
22	Q	A	-1.3285
26	A	A	-0.3650
27	P	A	-0.6473
28	L	A	0.0000
29	C	A	0.0000
30	N	A	-1.5125
31	G	A	-1.0461
32	S	A	-0.6888
33	M	A	-0.2304
34	V	A	0.0000
35	W	A	-0.8438
36	S	A	-0.4343
37	I	A	0.6010
38	N	A	-0.8179
41	A	A	0.1988
42	G	A	0.3724
43	M	A	1.2460
44	Y	A	0.6200
45	C	A	0.0000
46	A	A	0.3781
47	A	A	0.0000
48	L	A	-0.0578
49	E	A	-0.4860
50	S	A	0.0000
51	L	A	0.0000
52	I	A	0.4746
53	N	A	-0.1838
54	V	A	-0.2225
55	S	A	-0.4593
56	G	A	-0.9131
57	C	A	-0.5636
58	S	A	-0.9720
59	A	A	-0.7040
60	I	A	0.0000
61	E	A	-2.2182
62	K	A	-2.9401
63	T	A	0.0000
64	Q	A	-1.7545
65	R	A	-2.6103
66	M	A	-1.7348
67	L	A	0.0000
68	S	A	-1.0880
69	G	A	-0.8028
70	F	A	0.3581
71	C	A	0.0587
72	P	A	-0.6797
73	H	A	-1.1149
82	S	A	-0.6009
83	L	A	-0.2549
84	H	A	-0.5296
85	V	A	0.2100
86	R	A	-2.0416
87	D	A	-2.5180
88	T	A	-1.5016
89	K	A	-1.6023
90	I	A	-0.6641
91	E	A	-1.3939
92	V	A	0.0000
93	A	A	-1.2986
94	Q	A	-1.8181
95	F	A	0.0000
96	V	A	0.0000
97	K	A	-1.7744
98	D	A	-2.0458
99	L	A	-0.7598
100	L	A	0.0000
101	L	A	0.3930
102	H	A	-0.7229
103	L	A	0.0000
104	K	A	-1.4415
105	K	A	-2.0748
106	L	A	-1.2279
107	F	A	-1.2574
108	R	A	-3.0665
109	E	A	-2.9178
110	G	A	-1.7324
111	Q	A	-0.7399
112	F	A	1.4447

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	-0.4576	4.6795
4.5	-0.5127	4.6574
5.0	-0.5852	4.6184
5.5	-0.6608	4.5671
6.0	-0.7223	4.5119
6.5	-0.7562	4.4614
7.0	-0.7596	4.4241
7.5	-0.7411	4.4035
8.0	-0.7114	4.395
8.5	-0.6748	4.392
9.0	-0.6315	4.391