Project name: 4a8869463719853

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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4a8869463719853/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -3.2201
• Maximal score value: 1.9025
• Average score: 0.1665
• Total score value: 18.311

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	0.6875
2	Y	A	1.2777
3	A	A	0.2466
4	P	A	-0.4751
5	S	A	-0.9553
6	E	A	-1.8634
7	P	A	-0.7166
8	W	A	0.6528
9	S	A	0.3461
10	T	A	0.7777
11	L	A	1.5137
12	T	A	0.4964
13	P	A	0.0570
14	T	A	-0.0132
15	A	A	0.1282
16	T	A	0.0157
17	Y	A	0.4384
18	S	A	-0.0059
19	G	A	-0.2190
20	G	A	0.1189
21	V	A	0.9887
22	T	A	-0.2536
23	D	A	-0.9057
24	Y	A	0.5579
25	A	A	0.1475
26	S	A	0.3415
27	T	A	0.7989
28	F	A	1.7322
29	G	A	1.2630
30	I	A	1.8888
31	A	A	1.1090
32	V	A	1.1882
33	Q	A	0.4106
34	P	A	0.8652
35	I	A	1.9025
36	S	A	0.7177
37	T	A	0.2034
38	T	A	-0.0984
39	S	A	-0.4064
40	S	A	-0.4014
41	A	A	-0.2687
42	S	A	-0.3527
43	S	A	-0.2902
44	A	A	-0.0942
45	A	A	-0.0404
46	T	A	-0.0958
47	T	A	-0.1347
48	A	A	0.0188
49	S	A	0.1188
50	S	A	0.4391
51	M	A	1.5023
52	L	A	1.4744
53	E	A	0.0455
54	F	A	1.2508
55	G	A	0.3498
56	S	A	0.2922
57	A	A	0.6919
58	Y	A	1.1909
59	A	A	0.5281
60	P	A	-0.2305
61	S	A	-0.8604
62	E	A	-1.7970
63	P	A	-0.6918
64	W	A	0.7047
65	S	A	0.2403
66	T	A	0.8336
67	L	A	1.5851
68	T	A	0.4999
69	P	A	0.0690
70	T	A	-0.0047
71	A	A	0.2031
72	T	A	0.3823
73	Y	A	1.0448
74	S	A	0.3073
75	G	A	0.0087
76	G	A	0.2024
77	V	A	0.2282
78	T	A	-0.2711
79	D	A	-1.2130
80	Y	A	0.0317
81	A	A	-0.2868
82	S	A	-0.0103
83	T	A	0.6454
84	F	A	1.5983
85	G	A	1.0207
86	I	A	1.7031
87	A	A	0.9996
88	V	A	1.1189
89	Q	A	-0.3521
90	P	A	0.2438
91	I	A	1.2604
92	S	A	0.4367
93	T	A	0.0406
94	T	A	-0.1364
95	S	A	-0.4024
96	S	A	-0.3970
97	A	A	-0.2643
98	S	A	-0.3471
99	S	A	-0.2900
100	A	A	-0.0953
101	A	A	-0.0451
102	T	A	-0.0994
103	T	A	-0.1379
104	A	A	-0.0168
105	S	A	-0.2689
106	S	A	-0.5134
107	M	A	-0.6659
108	E	A	-2.6728
109	K	A	-3.2201
110	R	A	-2.9908

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	1.0312	4.3137
4.5	0.9777	4.2051
5.0	0.9106	4.1488
5.5	0.8392	4.1488
6.0	0.7722	4.1488
6.5	0.7178	4.1488
7.0	0.6791	4.1488
7.5	0.6521	4.1488
8.0	0.6317	4.1488
8.5	0.6162	4.1488
9.0	0.607	4.1488