Project name: 8f37fa33df4fffe

Chain sequence(s)	A: AYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMLEFGSAYAPSEPWSTLTPTATYSGGVTDYASTFGIAVQPISTTSSASSAATTASSMEKR
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                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f37fa33df4fffe/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -3.2213
• Maximal score value: 2.3617
• Average score: 0.1927
• Total score value: 21.1948

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	A	A	0.6683
2	Y	A	1.2785
3	A	A	0.1034
4	P	A	-0.4301
5	S	A	-0.9584
6	E	A	-1.8514
7	P	A	-0.7266
8	W	A	0.5163
9	S	A	0.1270
10	T	A	0.4909
11	L	A	0.7912
12	T	A	0.1341
13	P	A	-0.0580
14	T	A	-0.1375
15	A	A	0.2017
16	T	A	0.3706
17	Y	A	1.2350
18	S	A	0.3589
19	G	A	0.0976
20	G	A	0.5599
21	V	A	1.4125
22	T	A	0.2062
23	D	A	-0.7254
24	Y	A	0.7665
25	A	A	0.2001
26	S	A	0.2126
27	T	A	0.6478
28	F	A	0.8912
29	G	A	1.2983
30	I	A	1.4885
31	A	A	1.5634
32	V	A	2.1470
33	Q	A	0.7061
34	P	A	1.1456
35	I	A	2.0217
36	S	A	0.5695
37	T	A	0.2891
38	T	A	-0.0616
39	S	A	-0.4119
40	S	A	-0.4006
41	A	A	-0.2684
42	S	A	-0.3459
43	S	A	-0.2922
44	A	A	-0.0927
45	A	A	-0.0491
46	T	A	-0.0987
47	T	A	-0.1482
48	A	A	-0.0076
49	S	A	0.0168
50	S	A	0.2264
51	M	A	1.0885
52	L	A	1.0698
53	E	A	-0.2791
54	F	A	1.3806
55	G	A	0.1334
56	S	A	0.2046
57	A	A	0.8260
58	Y	A	1.4165
59	A	A	0.2774
60	P	A	-0.3939
61	S	A	-0.9668
62	E	A	-1.9239
63	P	A	-1.1262
64	W	A	0.1117
65	S	A	-0.0678
66	T	A	0.3533
67	L	A	0.6595
68	T	A	0.2923
69	P	A	0.0664
70	T	A	-0.1325
71	A	A	0.1976
72	T	A	0.3527
73	Y	A	1.1784
74	S	A	0.2946
75	G	A	0.0117
76	G	A	0.3809
77	V	A	1.2877
78	T	A	0.0963
79	D	A	-0.7964
80	Y	A	0.6618
81	A	A	0.1659
82	S	A	0.2985
83	T	A	0.6254
84	F	A	1.5730
85	G	A	1.4361
86	I	A	2.3617
87	A	A	1.4754
88	V	A	1.3774
89	Q	A	0.1625
90	P	A	0.4299
91	I	A	1.2570
92	S	A	0.2703
93	T	A	0.1077
94	T	A	-0.1299
95	S	A	-0.4111
96	S	A	-0.4124
97	A	A	-0.2765
98	S	A	-0.3552
99	S	A	-0.2931
100	A	A	-0.1019
101	A	A	-0.0520
102	T	A	-0.0997
103	T	A	-0.1389
104	A	A	-0.0166
105	S	A	-0.2591
106	S	A	-0.5235
107	M	A	-0.6738
108	E	A	-2.6984
109	K	A	-3.2213
110	R	A	-3.0161

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	0.9224	4.36
4.5	0.8725	4.2024
5.0	0.8108	3.9966
5.5	0.7466	3.9234
6.0	0.6886	3.9234
6.5	0.6447	3.9234
7.0	0.6165	3.9234
7.5	0.5989	3.9234
8.0	0.5863	3.9234
8.5	0.577	3.9234
9.0	0.5716	3.9234