Project name: 9c79103dc153792

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVTTVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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                                          (00:03:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c79103dc153792/tmp/folded.pdb                (00:03:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:25)

• Minimal score value: -4.0169
• Maximal score value: 3.2394
• Average score: -0.7686
• Total score value: -107.6017

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	1.1826
2	D	A	-0.0139
3	V	A	1.7202
4	F	A	2.0937
5	M	A	0.9094
6	K	A	-0.9840
7	G	A	-0.4381
8	L	A	-0.0589
9	S	A	-1.3967
10	K	A	-2.5925
11	A	A	-1.5851
12	K	A	-2.2858
13	E	A	-2.3769
14	G	A	-1.1151
15	V	A	0.2861
16	V	A	-0.2005
17	A	A	-1.0489
18	A	A	-1.0590
19	A	A	-1.3939
20	E	A	-2.8531
21	K	A	-2.9900
22	T	A	-2.3290
23	K	A	-3.2200
24	Q	A	-3.1591
25	G	A	-1.9137
26	V	A	-0.4764
27	A	A	-1.4048
28	E	A	-2.4145
29	A	A	-1.4775
30	A	A	-1.1896
31	G	A	-1.9430
32	K	A	-2.9759
33	T	A	-2.2585
34	K	A	-2.2817
35	E	A	-1.6732
36	G	A	0.0664
37	V	A	1.9275
38	L	A	2.4305
39	Y	A	2.3620
40	V	A	2.0007
41	G	A	0.6500
42	S	A	-0.8748
43	K	A	-2.0341
44	T	A	-1.3288
45	K	A	-2.3940
46	E	A	-2.4651
47	G	A	-1.2334
48	V	A	0.7205
49	V	A	1.1932
50	H	A	0.0321
51	G	A	1.0824
52	V	A	2.2132
53	T	A	0.8451
54	T	A	0.3884
55	V	A	0.9097
56	A	A	-0.8724
57	E	A	-2.8438
58	K	A	-3.0151
59	T	A	-2.1055
60	K	A	-3.3436
61	E	A	-3.6894
62	Q	A	-2.6772
63	V	A	-0.5281
64	T	A	-0.8749
65	N	A	-0.9921
66	V	A	1.0630
67	G	A	1.0374
68	G	A	1.0486
69	A	A	1.7809
70	V	A	3.0501
71	V	A	3.2394
72	T	A	2.0970
73	G	A	2.1436
74	V	A	2.9917
75	T	A	1.4662
76	A	A	1.0710
77	V	A	1.5965
78	A	A	0.3987
79	Q	A	-1.1485
80	K	A	-1.6600
81	T	A	-0.5750
82	V	A	0.2441
83	E	A	-1.6663
84	G	A	-0.7715
85	A	A	0.1084
86	G	A	-0.1778
87	S	A	0.2770
88	I	A	1.9044
89	A	A	1.3330
90	A	A	1.0648
91	A	A	1.0471
92	T	A	0.6889
93	G	A	0.9402
94	F	A	2.0421
95	V	A	0.6341
96	K	A	-1.8265
97	K	A	-2.7954
98	D	A	-2.6653
99	Q	A	-2.3117
100	L	A	-0.3933
101	G	A	-1.4223
102	K	A	-3.1897
103	N	A	-3.6194
104	E	A	-4.0169
105	E	A	-3.5440
106	G	A	-2.1332
107	A	A	-1.1496
108	P	A	-1.6047
109	Q	A	-2.3658
110	E	A	-2.1145
111	G	A	-0.4986
112	I	A	1.5525
113	L	A	0.9635
114	E	A	-1.2296
115	D	A	-1.2078
116	M	A	0.3142
117	P	A	0.1053
118	V	A	0.4573
119	D	A	-2.0731
120	P	A	-2.1077
121	D	A	-3.4546
122	N	A	-3.5039
123	E	A	-3.2337
124	A	A	-1.3820
125	Y	A	-0.0175
126	E	A	-1.4158
127	M	A	-0.7903
128	P	A	-1.3918
129	S	A	-1.7284
130	E	A	-2.6947
131	E	A	-2.6918
132	G	A	-1.6381
133	Y	A	-0.4090
134	Q	A	-1.6734
135	D	A	-1.8369
136	Y	A	-0.9244
137	E	A	-2.4312
138	P	A	-1.9875
139	E	A	-2.2845
140	A	A	-1.1371

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	-0.2482	4.3711
4.5	-0.3951	4.3368
5.0	-0.5826	4.3096
5.5	-0.77	4.306
6.0	-0.9105	4.3462
6.5	-0.9691	4.4344
7.0	-0.941	4.5538
7.5	-0.8509	4.6877
8.0	-0.7276	4.8296
8.5	-0.5858	4.98
9.0	-0.4293	5.1399