Project name: f4d7a6ecbed4afb [mutate: VA33A]

Chain sequence(s)	A: SEEELQVIQPDKSVSVAAGESAILHCTVTSLIPVGPIQWFRGAGPARELIYNFKEGHFPRVTTVSRENMDFSISISNITPADAGTYYCVKFRKGSPDTEFKSGAGTELSVRAKPS; B: EEELQVIQPDKSVSVAAGESAILHCTVTSLIPVGPIQWFRGAGPARELIYNFKEGHFPRVTTVSENMDFSISISNITPADAGTYYCVKFRKGSPDTEFKSGAGTELSVRAKP
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	VA33A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0875647 kcal/mol

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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:59)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4ec282e08eb7512/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)

• Minimal score value: -3.2471
• Maximal score value: 2.6979
• Average score: -0.7787
• Total score value: -176.7574

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
0	S	A	-1.9215
1	E	A	-3.0971
2	E	A	-2.3993
3	E	A	-2.7608
4	L	A	0.0000
5	Q	A	-1.6233
6	V	A	0.0000
7	I	A	0.0000
8	Q	A	0.0000
9	P	A	0.0000
10	D	A	-1.2965
11	K	A	-2.3221
12	S	A	-1.7679
13	V	A	-0.6243
14	S	A	-0.6058
15	V	A	0.0000
16	A	A	-1.7416
17	A	A	-1.8136
18	G	A	-2.1503
19	E	A	-2.1460
20	S	A	-1.2152
21	A	A	0.0000
22	I	A	0.9283
23	L	A	0.0000
24	H	A	0.0824
25	C	A	0.0000
26	T	A	0.0000
27	V	A	0.0000
28	T	A	0.0000
29	S	A	0.0000
30	L	A	0.2927
31	I	A	0.7057
32	P	A	0.0333
33	A	A	-0.4166	mutated: VA33A
34	G	A	-1.7022
35	P	A	-1.7081
36	I	A	0.0000
37	Q	A	-0.3963
38	W	A	0.0000
39	F	A	0.0000
40	R	A	-0.8860
41	G	A	-0.9321
42	A	A	-0.5877
43	G	A	-0.7649
44	P	A	-0.7204
45	A	A	-0.7355
46	R	A	-1.2973
47	E	A	-1.1644
48	L	A	0.2800
49	I	A	0.1818
50	Y	A	-0.3233
51	N	A	-0.9740
52	F	A	-1.1378
53	K	A	-2.5294
54	E	A	-2.9252
55	G	A	-1.9761
56	H	A	-1.4470
57	F	A	-0.5407
58	P	A	-0.7108
59	R	A	-1.0544
60	V	A	-0.1945
61	T	A	0.0600
62	T	A	0.5550
63	V	A	0.8313
64	S	A	-0.1053
69	R	A	-2.8521
70	E	A	-2.9224
71	N	A	-1.9901
72	M	A	-0.8194
73	D	A	0.0000
74	F	A	0.2938
75	S	A	0.0000
76	I	A	0.0000
77	S	A	0.0000
78	I	A	0.0000
79	S	A	-1.3579
80	N	A	-2.1683
81	I	A	0.0000
82	T	A	-1.0022
83	P	A	-0.5089
84	A	A	-0.0660
85	D	A	0.0000
86	A	A	-0.4344
87	G	A	-0.7422
88	T	A	-1.1605
89	Y	A	0.0000
90	Y	A	-0.1398
91	C	A	0.0000
92	V	A	0.0000
93	K	A	0.0000
94	F	A	0.0000
95	R	A	-3.1414
96	K	A	-3.2471
97	G	A	-2.2380
98	S	A	-1.3908
99	P	A	-1.6655
100	D	A	-2.6420
101	T	A	-2.2389
102	E	A	-2.2375
103	F	A	-1.2800
104	K	A	-1.1122
105	S	A	-0.6530
106	G	A	0.0000
107	A	A	-0.5226
108	G	A	-0.8863
109	T	A	0.0000
110	E	A	-2.2279
111	L	A	0.0000
112	S	A	-0.9057
113	V	A	-1.1716
114	R	A	-2.1635
115	A	A	-1.7347
116	K	A	-2.2850
117	P	A	-1.3967
118	S	A	-0.7616
1	E	B	-3.1767
2	E	B	-2.5950
3	E	B	-2.4051
4	L	B	0.0000
5	Q	B	-1.1133
6	V	B	0.0000
7	I	B	0.0827
8	Q	B	0.0000
9	P	B	0.0000
10	D	B	-1.2413
11	K	B	-2.3780
12	S	B	-1.8371
13	V	B	-0.6835
14	S	B	-0.5788
15	V	B	-0.9031
16	A	B	0.0000
17	A	B	-1.9935
18	G	B	-2.2106
19	E	B	-2.5184
20	S	B	-1.2439
21	A	B	0.0000
22	I	B	0.4887
23	L	B	0.0000
24	H	B	0.0000
25	C	B	0.0000
26	T	B	0.0000
27	V	B	0.0000
28	T	B	0.0000
29	S	B	0.0000
30	L	B	1.9665
31	I	B	2.6979
32	P	B	1.9443
33	V	B	1.8192
34	G	B	-0.1653
35	P	B	0.0000
36	I	B	0.0000
37	Q	B	-0.3522
38	W	B	0.0000
39	F	B	0.0000
40	R	B	-1.0908
41	G	B	-1.0390
42	A	B	-0.6751
43	G	B	-0.9232
44	P	B	-0.7610
45	A	B	-0.8038
46	R	B	-1.3766
47	E	B	-1.4063
48	L	B	0.0512
49	I	B	0.0246
50	Y	B	-0.3710
51	N	B	-0.9021
52	F	B	-0.9386
53	K	B	-2.2224
54	E	B	-2.8151
55	G	B	-2.0136
56	H	B	-1.5138
57	F	B	-0.6396
58	P	B	-0.7801
59	R	B	-1.1682
60	V	B	-0.3751
61	T	B	-0.0827
62	T	B	0.2209
63	V	B	-0.0862
64	S	B	-0.5202
70	E	B	-2.2998
71	N	B	-1.7008
72	M	B	0.0000
73	D	B	0.0000
74	F	B	0.1713
75	S	B	0.0000
76	I	B	0.0000
77	S	B	-0.0024
78	I	B	0.0000
79	S	B	-1.4155
80	N	B	-2.1262
81	I	B	0.0000
82	T	B	-0.9324
83	P	B	-0.5046
84	A	B	-0.0627
85	D	B	0.0000
86	A	B	-0.4801
87	G	B	-0.8124
88	T	B	-1.2162
89	Y	B	0.0000
90	Y	B	-0.1482
91	C	B	0.0000
92	V	B	0.0000
93	K	B	0.0000
94	F	B	0.0000
95	R	B	-1.3859
96	K	B	-1.9253
97	G	B	-1.6630
98	S	B	-1.0617
99	P	B	-1.2443
100	D	B	-1.6934
101	T	B	-1.4733
102	E	B	-1.5389
103	F	B	-0.0459
104	K	B	-0.7110
105	S	B	-0.4743
106	G	B	0.0000
107	A	B	-0.5007
108	G	B	0.0000
109	T	B	0.0000
110	E	B	-2.4227
111	L	B	0.0000
112	S	B	-0.9366
113	V	B	-1.1148
114	R	B	-2.3939
115	A	B	-1.7169
116	K	B	-2.4698
117	P	B	-1.3135

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.6025	3.7112
4.5	-0.6623	3.6713
5.0	-0.7381	3.6151
5.5	-0.8124	3.5513
6.0	-0.867	3.4902
6.5	-0.889	3.4415
7.0	-0.8776	3.4117
7.5	-0.8439	3.3978
8.0	-0.7995	3.3925
8.5	-0.7506	3.3908
9.0	-0.6997	3.3902