Project name: abfdf524a6c6bcd

Chain sequence(s)	A: RTLPETEDSTNIAARLNGGGLMECWNALYELKSCTNEIVLFFLNGETKLGVDCCQAVEVITTDCWPAMLTSLGFTSDETNVLRGFCQSPNSGGSSPAPSSVKL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/abfdf524a6c6bcd/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)

• Minimal score value: -3.559
• Maximal score value: 2.586
• Average score: -0.5963
• Total score value: -61.4154

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	R	A	-1.5003
2	T	A	-0.5618
3	L	A	0.4074
4	P	A	-0.9890
5	E	A	-2.3860
6	T	A	-2.2973
7	E	A	-3.5590
8	D	A	-3.1462
9	S	A	-1.9058
10	T	A	-1.5057
11	N	A	-1.7026
12	I	A	0.2037
13	A	A	-0.0170
14	A	A	-0.9453
15	R	A	-1.3898
16	L	A	0.2582
17	N	A	-1.2062
18	G	A	-1.0201
19	G	A	-1.1858
20	G	A	-1.3642
21	L	A	-0.6149
22	M	A	-0.5618
23	E	A	-1.8548
24	C	A	0.0000
25	W	A	0.0559
26	N	A	-1.3027
27	A	A	0.0000
28	L	A	-0.1450
29	Y	A	-0.4112
30	E	A	-2.0815
31	L	A	-1.5173
32	K	A	-2.0767
33	S	A	-1.7243
34	C	A	0.0000
35	T	A	-1.1320
36	N	A	-0.9601
37	E	A	-0.3635
38	I	A	0.6984
39	V	A	1.7198
40	L	A	1.1485
41	F	A	1.1383
42	F	A	2.5860
43	L	A	2.1221
44	N	A	-0.1446
45	G	A	-0.5565
46	E	A	-1.9519
47	T	A	-1.0897
48	K	A	-1.6197
49	L	A	-0.6308
50	G	A	-0.3410
51	V	A	0.5184
52	D	A	-1.6311
53	C	A	0.0000
54	C	A	-0.6852
55	Q	A	-1.6676
56	A	A	0.0000
57	V	A	-0.7468
58	E	A	-2.0919
59	V	A	-1.3857
60	I	A	-0.8256
61	T	A	-0.8130
62	T	A	-1.1551
63	D	A	-2.0213
64	C	A	0.0000
65	W	A	-0.0704
66	P	A	-0.6009
67	A	A	-0.3056
68	M	A	0.5940
69	L	A	0.8151
70	T	A	0.4804
71	S	A	0.9621
72	L	A	1.5415
73	G	A	0.6578
74	F	A	0.3229
75	T	A	-0.8448
76	S	A	-1.3955
77	D	A	-2.5109
78	E	A	-1.8807
79	T	A	0.0000
80	N	A	-1.7567
81	V	A	-0.2204
82	L	A	0.3545
83	R	A	-0.8429
84	G	A	-0.1276
85	F	A	1.2975
86	C	A	0.3655
87	Q	A	-0.8389
88	S	A	-0.7585
89	P	A	-0.6068
90	N	A	-1.6024
91	S	A	-1.2536
92	G	A	-1.1701
93	G	A	-1.2365
94	S	A	-0.9257
95	S	A	-0.6919
96	P	A	-0.5634
97	A	A	-0.4012
98	P	A	-0.2450
99	S	A	-0.1723
100	S	A	0.1848
101	V	A	1.0379
102	K	A	-0.1533
103	L	A	1.0753

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	0.3526	6.0744
4.5	0.2456	6.0121
5.0	0.1073	5.9247
5.5	-0.0407	5.8268
6.0	-0.1762	5.7336
6.5	-0.2819	5.6605
7.0	-0.3497	5.6173
7.5	-0.3857	5.5982
8.0	-0.4018	5.5913
8.5	-0.4036	5.589
9.0	-0.3906	5.5882