Project name: ac66e4c8559a2fc

Chain sequence(s)	A: DPVPGELWLILERDGPHGEETITLLLKAGVNAAGSATLEGEAELRGPAKWPNVVCSLYYVGDGKDAGKVHLGFAGVGIVCPAQRRIKAPVGAANDPFITA
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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ac66e4c8559a2fc/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)

• Minimal score value: -3.83
• Maximal score value: 2.7916
• Average score: -0.7359
• Total score value: -73.5941

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	D	A	-1.4523
2	P	A	-0.1033
3	V	A	0.5948
4	P	A	-0.5923
5	G	A	-1.2078
6	E	A	-1.4226
7	L	A	-0.4636
8	W	A	0.2121
9	L	A	0.0000
10	I	A	0.8094
11	L	A	0.0000
12	E	A	-1.2017
13	R	A	0.0000
14	D	A	-3.2380
15	G	A	-2.4579
16	P	A	-1.5687
17	H	A	-2.0160
18	G	A	-2.4034
19	E	A	-3.2704
20	E	A	-2.1739
21	T	A	-0.8941
22	I	A	-0.3564
23	T	A	0.3320
24	L	A	0.0000
25	L	A	-0.1766
26	L	A	0.0000
27	K	A	-2.1642
28	A	A	-0.9566
29	G	A	-0.4269
30	V	A	0.8303
31	N	A	-0.1618
32	A	A	-0.0776
33	A	A	-0.1238
34	G	A	-0.3125
35	S	A	-0.1234
36	A	A	-0.0292
37	T	A	-0.7447
38	L	A	0.0000
39	E	A	-2.5568
40	G	A	-2.2168
41	E	A	-3.2153
42	A	A	-1.9540
43	E	A	-3.1316
44	L	A	-1.8662
45	R	A	-2.3884
46	G	A	-1.8585
47	P	A	-1.2751
48	A	A	-0.8872
49	K	A	-1.5276
50	W	A	0.0000
51	P	A	-1.0377
52	N	A	-1.5308
53	V	A	0.0000
54	V	A	0.6990
55	C	A	1.0691
56	S	A	0.0000
57	L	A	1.4611
58	Y	A	0.5852
59	Y	A	0.0970
60	V	A	-1.0685
61	G	A	-1.6204
62	D	A	-2.6387
63	G	A	-2.7209
64	K	A	-3.1280
65	D	A	-3.3244
66	A	A	-2.5004
67	G	A	-1.8601
68	K	A	-1.3698
69	V	A	0.6126
70	H	A	0.6298
71	L	A	1.6715
72	G	A	0.0000
73	F	A	2.7916
74	A	A	1.4476
75	G	A	0.4111
76	V	A	0.8030
77	G	A	-0.1807
78	I	A	0.0000
79	V	A	0.9798
80	C	A	-0.4496
81	P	A	-0.9816
82	A	A	-0.9336
83	Q	A	-2.6144
84	R	A	-3.4842
85	R	A	-3.8300
86	I	A	-1.8704
87	K	A	-2.5878
88	A	A	-0.9419
89	P	A	-0.6002
90	V	A	-0.1491
91	G	A	-0.6138
92	A	A	-0.7588
93	A	A	-0.6123
94	N	A	-1.2501
95	D	A	-0.2480
96	P	A	0.4740
97	F	A	2.6947
98	I	A	2.7503
99	T	A	1.3511
100	A	A	1.0022

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	0.1537	7.2695
4.5	0.0707	7.2116
5.0	-0.0293	7.1485
5.5	-0.1281	7.0835
6.0	-0.2074	7.018
6.5	-0.2518	6.9525
7.0	-0.2601	6.8873
7.5	-0.246	6.8237
8.0	-0.2209	6.7643
8.5	-0.1879	6.7152
9.0	-0.1445	6.683