Project name: 306637c6145c7fd [mutate: AT111A]

Chain sequence(s)	A: GQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	AT111A
Energy difference between WT (input) and mutated protein (by FoldX)	2.58869 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 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                                                       (00:00:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88cf6dc7b3ece77/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)

• Minimal score value: -3.9765
• Maximal score value: 1.2429
• Average score: -1.1863
• Total score value: -151.8451

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
14	G	A	-1.2039
15	Q	A	-1.3363
16	V	A	-0.9769
17	R	A	-2.5737
18	Q	A	-2.0361
19	R	A	-1.5022
20	Y	A	-0.5183
21	L	A	0.0000
22	Y	A	-0.8213
23	T	A	0.0000
24	D	A	-2.4321
25	D	A	-3.2488
26	A	A	-2.9402
27	Q	A	-3.1798
28	Q	A	-2.7889
29	T	A	-2.3656
30	E	A	-3.3522
31	A	A	-2.4336
32	H	A	-1.5132
33	L	A	0.0000
34	E	A	-1.5290
35	I	A	0.0000
36	R	A	-3.7265
37	E	A	-3.9765
38	D	A	-3.3430
39	G	A	0.0000
40	T	A	-1.6740
41	V	A	0.0000
42	G	A	-0.8740
43	G	A	-1.4389
44	A	A	-1.3991
45	A	A	-1.5276
46	D	A	-2.6316
47	Q	A	-1.9605
48	S	A	-1.3258
49	P	A	-0.9339
50	E	A	-1.5248
51	S	A	0.0000
52	L	A	-0.6507
53	L	A	0.0000
54	Q	A	-0.8860
55	L	A	-1.0626
56	K	A	-1.0178
57	A	A	-0.8506
58	L	A	-0.5523
59	K	A	-1.8342
60	P	A	-1.3474
61	G	A	-1.5055
62	V	A	-1.6559
63	I	A	-0.7530
64	Q	A	0.0000
65	I	A	0.0000
66	L	A	0.3121
67	G	A	0.0000
68	V	A	-0.1371
69	K	A	-1.6564
70	T	A	-1.6309
71	S	A	-0.4674
72	R	A	-0.4192
73	F	A	0.7009
74	L	A	0.0000
75	C	A	0.0000
76	Q	A	0.0000
77	R	A	-2.4528
78	P	A	-2.2707
79	D	A	-2.4371
80	G	A	-1.6404
81	A	A	-1.1852
82	L	A	0.0000
83	Y	A	-0.5968
84	G	A	0.0000
85	S	A	0.2490
86	L	A	1.2429
87	H	A	0.2701
88	F	A	0.7295
89	D	A	-0.9048
90	P	A	-1.2549
91	E	A	-2.7070
92	A	A	-1.8739
93	C	A	0.0000
94	S	A	0.0000
95	F	A	0.0000
96	R	A	-2.6670
97	E	A	-0.9493
98	L	A	0.7771
99	L	A	1.2378
100	L	A	-0.2186
101	E	A	-2.0789
102	D	A	-2.4136
103	G	A	-1.3094
104	Y	A	-0.3485
105	N	A	0.0000
106	V	A	0.0000
107	Y	A	0.0000
108	Q	A	-1.7517
109	S	A	0.0000
110	E	A	-3.2730
111	T	A	-2.3512	mutated: AT111A
112	H	A	-2.0081
113	G	A	-1.7421
114	L	A	-1.4720
115	P	A	-1.1907
116	L	A	0.0000
117	H	A	-0.6982
118	L	A	-0.5225
119	P	A	-0.9056
120	G	A	-1.5271
121	N	A	-1.8426
122	K	A	-3.2318
123	S	A	-2.2441
124	P	A	-2.5292
125	H	A	-2.8147
126	R	A	-3.6343
127	D	A	-3.6585
128	P	A	-2.2348
129	A	A	-1.1687
130	P	A	-1.3225
131	R	A	-2.0007
132	G	A	-1.4438
133	P	A	-1.0997
134	A	A	0.0000
135	R	A	-1.3964
136	F	A	0.0000
137	L	A	0.0466
138	P	A	-0.0700
139	L	A	-0.0259
140	P	A	-0.9858
141	G	A	-1.4412

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	-0.7048	2.5702
4.5	-0.7976	2.4387
5.0	-0.9124	2.2949
5.5	-1.0314	2.1661
6.0	-1.1362	2.0826
6.5	-1.2136	2.0455
7.0	-1.2631	2.0137
7.5	-1.2952	1.9537
8.0	-1.3174	1.8742
8.5	-1.3291	1.8024
9.0	-1.3264	1.7572