Project name: Thaumatin_WT_pH3.5 V2 [mutate: DS21A]

Chain sequence(s)	A: ATFEIVNRCSYTVWAAASKGDAALDAGGRQLNSGESWTINVEPGTNGGKIWARTDCYFDDSGSGICKTGDCGGLLRCKRFGRPPTTLAEFSLNQYGKDYIDISNIKGFNVPMDFSPTTRGCRGVRCAADIVGQCPAKLKAPGGGCNDACTVFQTSEYCCTTGKCGPTEYSRFFKRLCPDAFSYVLDKPTTVTCPGSSNYRVTFCPTA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	DS21A
Energy difference between WT (input) and mutated protein (by FoldX)	0.300849 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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:54)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:56)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)

• Minimal score value: -3.2144
• Maximal score value: 1.9087
• Average score: -0.7522
• Total score value: -155.6959

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	A	A	-1.2812
2	T	A	-1.2697
3	F	A	0.0000
4	E	A	-1.4016
5	I	A	0.0000
6	V	A	0.0000
7	N	A	0.0000
8	R	A	-2.2316
9	C	A	0.0000
10	S	A	-0.5035
11	Y	A	-0.1036
12	T	A	-0.8377
13	V	A	0.0000
14	W	A	-0.7478
15	A	A	0.0000
16	A	A	0.0000
17	A	A	0.0000
18	S	A	0.0000
19	K	A	-2.1642
20	G	A	-1.9022
21	S	A	-1.5507	mutated: DS21A
22	A	A	-1.8707
23	A	A	-2.0429
24	L	A	0.0000
25	D	A	-2.1318
26	A	A	-1.4391
27	G	A	0.0000
28	G	A	0.0000
29	R	A	-1.3345
30	Q	A	-1.3979
31	L	A	0.0000
32	N	A	-1.5032
33	S	A	-1.4327
34	G	A	-1.6842
35	E	A	-1.8335
36	S	A	-1.4413
37	W	A	-0.7236
38	T	A	-0.9329
39	I	A	0.0000
40	N	A	-2.2933
41	V	A	0.0000
42	E	A	-2.7157
43	P	A	-1.8629
44	G	A	-1.5421
45	T	A	0.0000
46	N	A	-2.0365
47	G	A	-1.2538
48	G	A	0.0000
49	K	A	-1.1010
50	I	A	0.0000
51	W	A	0.0000
52	A	A	0.0000
53	R	A	0.0000
54	T	A	-0.9242
55	D	A	-1.6196
56	C	A	0.0000
57	Y	A	0.9332
58	F	A	-0.0916
59	D	A	-2.1912
60	D	A	-2.7512
61	S	A	-1.6686
62	G	A	-1.0649
63	S	A	-0.7180
64	G	A	0.1954
65	I	A	0.6913
66	C	A	0.0000
67	K	A	-1.6042
68	T	A	0.0000
69	G	A	0.0000
70	D	A	-1.0783
71	C	A	0.0000
72	G	A	-1.1921
73	G	A	0.2006
74	L	A	-0.5212
75	L	A	-0.6694
76	R	A	-2.0945
77	C	A	0.0000
78	K	A	-3.0513
79	R	A	-3.2144
80	F	A	-1.5688
81	G	A	-1.5388
82	R	A	-2.1141
83	P	A	-1.1240
84	P	A	0.0000
85	T	A	0.0000
86	T	A	0.0000
87	L	A	0.0000
88	A	A	0.0000
89	E	A	-0.9287
90	F	A	0.0000
91	S	A	-1.1141
92	L	A	0.0000
93	N	A	-1.2755
94	Q	A	-0.6069
95	Y	A	0.5012
96	G	A	-0.6440
97	K	A	-1.0119
98	D	A	0.0000
99	Y	A	-0.0842
100	I	A	0.0000
101	D	A	0.0000
102	I	A	0.0000
103	S	A	0.0000
104	N	A	0.0000
105	I	A	0.6635
106	K	A	-0.8091
107	G	A	0.0000
108	F	A	0.0000
109	N	A	0.0000
110	V	A	0.0000
111	P	A	-0.6262
112	M	A	0.0000
113	D	A	0.0000
114	F	A	0.0000
115	S	A	-1.0681
116	P	A	-1.3719
117	T	A	-1.1949
118	T	A	-1.4837
119	R	A	-2.3896
120	G	A	-1.7271
121	C	A	-1.5312
122	R	A	-2.3426
123	G	A	-1.4711
124	V	A	0.0000
125	R	A	-1.6344
126	C	A	0.0000
127	A	A	-0.6924
128	A	A	-1.1911
129	D	A	-1.9327
130	I	A	0.0000
131	V	A	-0.7744
132	G	A	-1.4748
133	Q	A	-1.7885
134	C	A	0.0000
135	P	A	-1.2285
136	A	A	-1.4914
137	K	A	-2.0236
138	L	A	0.0000
139	K	A	-2.3708
140	A	A	-1.3455
141	P	A	-1.0431
142	G	A	-1.3535
143	G	A	-1.1185
144	G	A	-0.6598
145	C	A	0.0000
146	N	A	-0.7952
147	D	A	0.0000
148	A	A	0.0000
149	C	A	-0.1596
150	T	A	-0.0974
151	V	A	0.1429
152	F	A	-0.0193
153	Q	A	-0.8825
154	T	A	-0.8620
155	S	A	-1.3441
156	E	A	-2.1690
157	Y	A	-0.5194
158	C	A	-0.2161
159	C	A	-0.6334
160	T	A	-0.7281
161	T	A	-1.0536
162	G	A	-1.1217
163	K	A	-2.0469
164	C	A	-0.9657
165	G	A	-0.6398
166	P	A	-0.9513
167	T	A	-1.7780
168	E	A	-2.5627
169	Y	A	0.0000
170	S	A	0.0000
171	R	A	-3.1277
172	F	A	0.0000
173	F	A	0.0000
174	K	A	-2.1147
175	R	A	-2.4677
176	L	A	-1.5031
177	C	A	0.0000
178	P	A	-1.3945
179	D	A	-1.2756
180	A	A	0.0000
181	F	A	0.2231
182	S	A	0.0000
183	Y	A	0.8829
184	V	A	1.9087
185	L	A	1.2658
186	D	A	0.0000
187	K	A	-1.2874
188	P	A	-0.7116
189	T	A	-0.6967
190	T	A	-0.3113
191	V	A	0.0000
192	T	A	-0.3995
193	C	A	0.0000
194	P	A	-1.1156
195	G	A	-0.9194
196	S	A	-1.0655
197	S	A	0.0000
198	N	A	-1.1785
199	Y	A	0.0000
200	R	A	-1.2874
201	V	A	0.0000
202	T	A	0.0000
203	F	A	0.0000
204	C	A	-0.6170
205	P	A	-0.6613
206	T	A	-0.3482
207	A	A	-0.1044