Project name: 26f6ad4709b9c92

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAPGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/26f6ad4709b9c92/tmp/folded.pdb                (00:03:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:37)

• Minimal score value: -4.0169
• Maximal score value: 3.1983
• Average score: -0.802
• Total score value: -112.2737

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	1.1862
2	D	A	-0.0093
3	V	A	1.7230
4	F	A	2.0979
5	M	A	0.9123
6	K	A	-0.9868
7	G	A	-0.4336
8	L	A	-0.0604
9	S	A	-1.4275
10	K	A	-2.6167
11	A	A	-1.6081
12	K	A	-2.3273
13	E	A	-2.4303
14	G	A	-1.1702
15	V	A	0.2051
16	V	A	-0.3544
17	A	A	-1.1459
18	A	A	-1.1359
19	A	A	-1.4992
20	E	A	-2.9704
21	K	A	-3.0440
22	T	A	-2.3432
23	K	A	-3.2104
24	Q	A	-3.1620
25	G	A	-1.9803
26	V	A	-0.4766
27	A	A	-1.5260
28	E	A	-2.4949
29	A	A	-1.5030
30	P	A	-1.4771
31	G	A	-2.0928
32	K	A	-3.2367
33	T	A	-2.3626
34	K	A	-2.3430
35	E	A	-1.7341
36	G	A	-0.0512
37	V	A	1.8490
38	L	A	2.4034
39	Y	A	2.3333
40	V	A	1.9683
41	G	A	0.5832
42	S	A	-0.8891
43	K	A	-2.0617
44	T	A	-1.3846
45	K	A	-2.4682
46	E	A	-2.5292
47	G	A	-1.3221
48	V	A	0.5462
49	V	A	1.1316
50	H	A	0.0132
51	G	A	1.0519
52	V	A	2.2170
53	A	A	0.9370
54	T	A	0.4257
55	V	A	0.9284
56	A	A	-0.8257
57	E	A	-2.8089
58	K	A	-2.9909
59	T	A	-2.0816
60	K	A	-3.3286
61	E	A	-3.6775
62	Q	A	-2.6605
63	V	A	-0.4864
64	T	A	-0.8603
65	N	A	-0.9908
66	V	A	1.0498
67	G	A	1.0355
68	G	A	1.0439
69	A	A	1.7741
70	V	A	3.0424
71	V	A	3.1983
72	T	A	2.0432
73	G	A	2.0468
74	V	A	2.8707
75	T	A	1.3573
76	A	A	0.9082
77	V	A	1.2336
78	A	A	0.2242
79	Q	A	-1.2584
80	K	A	-1.7846
81	T	A	-0.6792
82	V	A	0.1929
83	E	A	-1.7050
84	G	A	-0.7713
85	A	A	0.1095
86	G	A	-0.1761
87	S	A	0.2787
88	I	A	1.9058
89	A	A	1.3348
90	A	A	1.0661
91	A	A	1.0483
92	T	A	0.6915
93	G	A	0.9405
94	F	A	2.0427
95	V	A	0.6345
96	K	A	-1.8256
97	K	A	-2.7947
98	D	A	-2.6646
99	Q	A	-2.3120
100	L	A	-0.3932
101	G	A	-1.4230
102	K	A	-3.1900
103	N	A	-3.6193
104	E	A	-4.0169
105	E	A	-3.5441
106	G	A	-2.1334
107	A	A	-1.1496
108	P	A	-1.6046
109	Q	A	-2.3659
110	E	A	-2.1147
111	G	A	-0.4980
112	I	A	1.5524
113	L	A	0.9632
114	E	A	-1.2302
115	D	A	-1.2080
116	M	A	0.3145
117	P	A	0.1054
118	V	A	0.4577
119	D	A	-2.0741
120	P	A	-2.1066
121	D	A	-3.4546
122	N	A	-3.5035
123	E	A	-3.2335
124	A	A	-1.3963
125	Y	A	-0.0485
126	E	A	-1.4749
127	M	A	-0.9138
128	P	A	-1.4517
129	S	A	-1.7618
130	E	A	-2.7162
131	E	A	-2.7184
132	G	A	-1.6640
133	Y	A	-0.4145
134	Q	A	-1.6761
135	D	A	-1.8380
136	Y	A	-0.9242
137	E	A	-2.4314
138	P	A	-1.9869
139	E	A	-2.2846
140	A	A	-1.1369

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	-0.2327	4.372
4.5	-0.3769	4.3376
5.0	-0.5638	4.3087
5.5	-0.754	4.301
6.0	-0.9004	4.3352
6.5	-0.9656	4.4185
7.0	-0.9425	4.5354
7.5	-0.8554	4.6682
8.0	-0.7338	4.8093
8.5	-0.5931	4.9586
9.0	-0.4378	5.1177