Project name: 28488abddb481e1

Chain sequence(s)	A: LDEQCPDGSVCDWGSNRWNMCLQCQQRWLGLVLAPSWFELYNKKFGGLDGENIKNAFFEMASEAIRKLHSNGAVPQQADVSQETALDPVIFYISNNFVNI
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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/28488abddb481e1/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)

• Minimal score value: -3.7492
• Maximal score value: 1.544
• Average score: -1.0306
• Total score value: -103.0579

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	L	A	0.4502
2	D	A	-1.4011
3	E	A	-1.2237
4	Q	A	-1.8357
5	C	A	0.0000
6	P	A	-1.5207
7	D	A	-2.1386
8	G	A	-1.4189
9	S	A	-1.1575
10	V	A	-0.4093
11	C	A	0.0000
12	D	A	-2.4120
13	W	A	-1.2819
14	G	A	-1.3890
15	S	A	-1.9122
16	N	A	-2.8811
17	R	A	-2.3623
18	W	A	0.0000
19	N	A	-2.3860
20	M	A	0.0000
21	C	A	-0.8375
22	L	A	-0.7028
23	Q	A	-1.3426
24	C	A	0.0000
25	Q	A	0.0000
26	Q	A	-0.8003
27	R	A	-0.7349
28	W	A	0.0000
29	L	A	0.0000
30	G	A	0.0000
31	L	A	1.3556
32	V	A	1.2279
33	L	A	1.0715
34	A	A	0.7228
35	P	A	0.2774
36	S	A	-0.0721
37	W	A	0.0000
38	F	A	0.2238
39	E	A	-1.6227
40	L	A	-0.9229
41	Y	A	0.0000
42	N	A	-2.1081
43	K	A	-2.7297
44	K	A	-1.5257
45	F	A	-1.0033
46	G	A	-1.5416
47	G	A	-1.1901
48	L	A	-1.1180
49	D	A	-2.7625
50	G	A	-2.7558
51	E	A	-3.7492
52	N	A	-3.3904
53	I	A	0.0000
54	K	A	-2.9468
55	N	A	-3.0399
56	A	A	-1.8532
57	F	A	0.0000
58	F	A	-1.5258
59	E	A	-2.2501
60	M	A	-1.3456
61	A	A	0.0000
62	S	A	-1.6756
63	E	A	-2.2094
64	A	A	0.0000
65	I	A	0.0000
66	R	A	-3.0401
67	K	A	-2.8156
68	L	A	0.0000
69	H	A	-2.5496
70	S	A	-2.1972
71	N	A	-2.2926
72	G	A	-1.8860
73	A	A	-1.0801
74	V	A	0.0000
75	P	A	-1.8696
76	Q	A	-2.4412
77	Q	A	-2.7688
78	A	A	-2.3377
79	D	A	-3.3437
80	V	A	0.0000
81	S	A	-2.1894
82	Q	A	-2.6772
83	E	A	-2.7714
84	T	A	-1.7998
85	A	A	-1.5367
86	L	A	-0.5821
87	D	A	-0.6182
88	P	A	0.1565
89	V	A	0.0000
90	I	A	0.8803
91	F	A	1.5440
92	Y	A	0.5643
93	I	A	0.0000
94	S	A	0.3481
95	N	A	-0.2607
96	N	A	-0.0432
97	F	A	0.0000
98	V	A	1.0797
99	N	A	0.0910
100	I	A	1.5365

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	-0.2585	4.5016
4.5	-0.3609	4.4655
5.0	-0.4843	4.4107
5.5	-0.6125	4.3448
6.0	-0.7298	4.2743
6.5	-0.8225	4.2021
7.0	-0.8855	4.1295
7.5	-0.9247	4.057
8.0	-0.9467	3.985
8.5	-0.9528	3.9152
9.0	-0.9426	3.851