Project name: 14b01f817034dff

Chain sequence(s)	A: MAKGQSLQDPYLNALRRERIPVSIYLVNGIKLQGQIESFDQFVILLKNTVNQMVYKHAISTVVPARSVSHHNNNHHTTPTEAVENVETQAE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/14b01f817034dff/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)

• Minimal score value: -3.5316
• Maximal score value: 1.2949
• Average score: -0.9066
• Total score value: -82.5013

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	0.5294
2	A	A	-0.5709
3	K	A	-1.9817
4	G	A	-1.5223
5	Q	A	-2.1407
6	S	A	-1.2260
7	L	A	-0.0536
8	Q	A	-1.4648
9	D	A	-2.5507
10	P	A	-1.6141
11	Y	A	-0.6908
12	L	A	0.0000
13	N	A	-2.5050
14	A	A	-1.8991
15	L	A	0.0000
16	R	A	-3.1429
17	R	A	-3.5316
18	E	A	-2.7767
19	R	A	-3.5297
20	I	A	0.0000
21	P	A	-1.3949
22	V	A	0.0000
23	S	A	0.0000
24	I	A	0.0000
25	Y	A	0.6042
26	L	A	0.9264
27	V	A	1.2174
28	N	A	-0.1838
29	G	A	0.1274
30	I	A	0.9572
31	K	A	-0.7092
32	L	A	-0.6805
33	Q	A	-1.3495
34	G	A	-1.6668
35	Q	A	-2.5206
36	I	A	0.0000
37	E	A	-2.8713
38	S	A	-1.4476
39	F	A	-0.9003
40	D	A	-1.7077
41	Q	A	-1.2411
42	F	A	1.0154
43	V	A	0.9214
44	I	A	0.0000
45	L	A	-0.5259
46	L	A	0.0000
47	K	A	-2.1319
48	N	A	-1.7131
49	T	A	-0.2635
50	V	A	0.4059
51	N	A	-1.2272
52	Q	A	-0.4362
53	M	A	0.6987
54	V	A	0.0000
55	Y	A	1.2949
56	K	A	0.3253
57	H	A	-0.0300
58	A	A	0.3359
59	I	A	0.6444
60	S	A	0.5252
61	T	A	0.5444
62	V	A	0.6304
63	V	A	0.7977
64	P	A	-0.1675
65	A	A	-0.5926
66	R	A	-1.4717
67	S	A	-0.8089
68	V	A	-0.5813
69	S	A	-0.8994
70	H	A	-1.2791
71	H	A	-2.4317
72	N	A	-3.0484
73	N	A	-3.3639
74	N	A	-3.2554
75	H	A	-2.7710
76	H	A	-2.1720
77	T	A	-1.2041
78	T	A	-0.9648
79	P	A	-1.0168
80	T	A	-0.8281
81	E	A	-1.6476
82	A	A	-0.7707
83	V	A	0.1948
84	E	A	-1.6242
85	N	A	-1.1098
86	V	A	-0.1503
87	E	A	-1.7992
88	T	A	-1.3712
89	Q	A	-1.9271
90	A	A	-1.6679
91	E	A	-2.0713

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	-0.8393	3.4345
4.5	-0.9094	3.3143
5.0	-0.9921	3.2
5.5	-1.069	3.1038
6.0	-1.1215	3.0279
6.5	-1.1426	2.9568
7.0	-1.1409	2.8754
7.5	-1.129	2.7882
8.0	-1.112	2.7129
8.5	-1.0884	2.6677
9.0	-1.0569	2.6553