Project name: 58b6e1081bfe77

Chain sequence(s)	A: PLRLHTLPILASRLSKVELGDRGDFAAVLVLIHLGKPFLADLNMMCLNEMMLAIVADYREILVSGEYPKCVAEYGPNADKSLTQLGTTITGLLMDDNRWP
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/58b6e1081bfe77/tmp/folded.pdb                 (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:03)

• Minimal score value: -3.2204
• Maximal score value: 2.0302
• Average score: -0.7596
• Total score value: -75.9607

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	P	A	-0.6699
2	L	A	-0.6538
3	R	A	-1.3166
4	L	A	0.5273
5	H	A	-0.4122
6	T	A	0.3396
7	L	A	0.6267
8	P	A	0.5986
9	I	A	1.2407
10	L	A	0.0000
11	A	A	-0.1197
12	S	A	-0.6813
13	R	A	-1.9138
14	L	A	-1.0151
15	S	A	-1.5043
16	K	A	-2.9207
17	V	A	-2.5678
18	E	A	-3.0962
19	L	A	-1.4404
20	G	A	-2.1165
21	D	A	-3.2204
22	R	A	-2.2857
23	G	A	-1.7106
24	D	A	-1.7848
25	F	A	-0.5568
26	A	A	0.0904
27	A	A	0.3910
28	V	A	0.0000
29	L	A	1.1542
30	V	A	2.0302
31	L	A	1.4381
32	I	A	0.8323
33	H	A	0.7181
34	L	A	1.5803
35	G	A	0.0000
36	K	A	-1.3225
37	P	A	-0.8162
38	F	A	-0.2225
39	L	A	-0.6252
40	A	A	-1.1495
41	D	A	-2.0141
42	L	A	0.0000
43	N	A	-1.1195
44	M	A	-0.1460
45	M	A	0.3792
46	C	A	-0.0040
47	L	A	0.0000
48	N	A	-0.1927
49	E	A	-0.8234
50	M	A	0.1100
51	M	A	0.0000
52	L	A	1.1627
53	A	A	0.2395
54	I	A	0.1593
55	V	A	0.1806
56	A	A	-0.5208
57	D	A	-1.0843
58	Y	A	-0.7398
59	R	A	-1.8997
60	E	A	-2.0810
61	I	A	-0.9340
62	L	A	0.0275
63	V	A	0.6025
64	S	A	-0.2917
65	G	A	-0.7187
66	E	A	-1.3202
67	Y	A	-0.8819
68	P	A	-1.4255
69	K	A	-2.4005
70	C	A	0.0000
71	V	A	-1.6435
72	A	A	-1.5698
73	E	A	-2.1618
74	Y	A	-1.0698
75	G	A	-1.2562
76	P	A	-1.5879
77	N	A	-2.3562
78	A	A	0.0000
79	D	A	-2.2271
80	K	A	-2.9945
81	S	A	-1.8855
82	L	A	0.0000
83	T	A	-1.6799
84	Q	A	-1.8789
85	L	A	0.0000
86	G	A	-0.6300
87	T	A	-0.6041
88	T	A	-0.3447
89	I	A	0.0000
90	T	A	0.1202
91	G	A	-0.1705
92	L	A	-0.4229
93	L	A	0.2641
94	M	A	-0.0739
95	D	A	-1.8104
96	D	A	-2.8539
97	N	A	-3.0797
98	R	A	-2.9698
99	W	A	-1.6234
100	P	A	-1.1591

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	-0.2602	2.4775
4.5	-0.3475	2.3688
5.0	-0.4557	2.2751
5.5	-0.5637	2.3158
6.0	-0.653	2.3819
6.5	-0.7153	2.4508
7.0	-0.7514	2.4965
7.5	-0.7677	2.5175
8.0	-0.7709	2.5252
8.5	-0.7638	2.6013
9.0	-0.7444	2.7428