Project name: Ttt [mutate: YD94L] [mutate: YD55H]

Chain sequence(s)	H: SEVQLVESGGGLVQPGGSLRLSCAASGFNVYYSSIHWVRQAPGKGLEWVASIYSYYGYTSYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARNVGYGMDYWGQGTLVTVSSASTKGPSVFPLAPAATAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTYICNVNHKPSNTKVDKKVE; L: SDIQMTQSPSSLSASVGDRVTITCRASQSVSSAVAWYQQKPGKAPKLLIYSASSLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQYIDGLITFGQGTKVEIKRTVAAPSVFIFPPSAKSGTASVVCLLNNFYPREAKVQWAAASQESVTEQDSKDSTYSLSSTLTLYEKHKVYACEVTHQGLSSPVTK
Selected Chain(s)	H,L
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	YD55H
Energy difference between WT (input) and mutated protein (by FoldX)	0.713071 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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:13)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)

• Minimal score value: -3.2154
• Maximal score value: 2.0777
• Average score: -0.555
• Total score value: -223.6577

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
3	S	H	-1.1958
4	E	H	-2.0200
5	V	H	-1.0022
6	Q	H	-0.8048
7	L	H	0.0000
8	V	H	0.6848
9	E	H	0.0000
10	S	H	-0.4285
11	G	H	-0.6777
12	G	H	-0.3448
13	G	H	-0.0010
14	L	H	0.0325
15	V	H	0.0000
16	Q	H	-1.6631
17	P	H	-1.9364
18	G	H	-1.6735
19	G	H	-1.3338
20	S	H	-1.2930
21	L	H	-1.0110
22	R	H	-1.5925
23	L	H	0.0000
24	S	H	-0.3497
25	C	H	0.0000
26	A	H	-0.1457
27	A	H	-0.3277
28	S	H	-0.6750
29	G	H	-1.0932
30	F	H	-0.2135
31	N	H	-0.4085
32	V	H	0.0000
33	Y	H	1.1331
34	Y	H	1.7930
35	S	H	0.0000
36	S	H	0.0000
37	I	H	0.0000
38	H	H	0.0000
39	W	H	0.0000
40	V	H	0.0000
41	R	H	0.0000
42	Q	H	-0.7846
43	A	H	-1.1510
44	P	H	-0.9352
45	G	H	-1.4874
46	K	H	-2.3575
47	G	H	-1.6206
48	L	H	0.0000
49	E	H	-1.1930
50	W	H	0.0000
51	V	H	0.0000
52	A	H	0.0000
53	S	H	0.0000
54	I	H	0.0000
55	D	H	0.6106	mutated: YD55H
56	S	H	0.9798
57	Y	H	2.0777
58	Y	H	2.0130
59	G	H	0.9558
60	Y	H	1.4090
61	T	H	0.5218
62	S	H	-0.3502
63	Y	H	-0.8634
64	A	H	-1.3820
65	D	H	-2.4885
66	S	H	-1.7786
67	V	H	0.0000
68	K	H	-2.4716
69	G	H	-1.8290
70	R	H	-1.8211
71	F	H	0.0000
72	T	H	-0.9489
73	I	H	0.0000
74	S	H	-0.3289
75	A	H	-0.6502
76	D	H	-1.3628
77	T	H	-0.8487
78	S	H	-1.3628
79	K	H	-2.2126
80	N	H	-1.4450
81	T	H	0.0000
82	A	H	0.0000
83	Y	H	0.0000
84	L	H	0.0000
85	Q	H	-1.2852
86	M	H	0.0000
87	N	H	-2.1597
88	S	H	-1.7119
89	L	H	0.0000
90	R	H	-2.9868
91	A	H	-2.0426
92	E	H	-2.4741
93	D	H	0.0000
94	T	H	-0.8142
95	A	H	0.0000
96	V	H	0.2374
97	Y	H	0.0000
98	Y	H	0.0000
99	C	H	0.0000
100	A	H	0.0000
101	R	H	0.0000
102	N	H	0.3546
103	V	H	0.9699
104	G	H	0.5129
105	Y	H	1.2453
106	G	H	0.5991
107	M	H	0.0000
108	D	H	0.2477
109	Y	H	0.1570
110	W	H	-0.2326
111	G	H	0.0000
112	Q	H	-1.3280
113	G	H	-0.6191
114	T	H	-0.0521
115	L	H	0.3006
116	V	H	0.0000
117	T	H	0.0000
118	V	H	0.0000
119	S	H	-1.0349
120	S	H	-0.6327
121	A	H	-0.4954
122	S	H	-0.6717
123	T	H	-0.9036
124	K	H	-1.6379
125	G	H	-1.6519
126	P	H	-0.7206
127	S	H	-0.2214
128	V	H	0.0000
129	F	H	-0.1367
130	P	H	-0.5124
131	L	H	0.0000
132	A	H	-0.6295
133	P	H	-0.2564
134	A	H	-0.1073
135	A	H	0.0487
142	T	H	-0.2698
143	A	H	-0.1797
144	A	H	0.0000
145	L	H	0.0000
146	G	H	0.0000
147	C	H	0.0000
148	L	H	0.0000
149	V	H	0.0000
150	K	H	0.0000
151	D	H	-0.4832
152	Y	H	0.0000
153	F	H	0.0000
154	P	H	0.0000
155	E	H	-0.5116
156	P	H	-0.6786
157	V	H	-0.7850
158	T	H	-0.7132
159	V	H	-0.4820
160	S	H	-0.4947
161	W	H	0.0000
162	N	H	-0.8886
163	S	H	-0.7537
164	G	H	-0.6205
165	A	H	-0.2936
166	L	H	-0.0017
167	T	H	-0.1961
168	S	H	-0.1960
169	G	H	-0.3324
170	V	H	0.1319
171	H	H	-0.4077
172	T	H	-0.2077
173	F	H	0.0000
174	P	H	-0.3850
175	A	H	0.1542
176	V	H	0.3332
177	L	H	0.9077
178	Q	H	0.1565
179	S	H	-0.1074
180	S	H	-0.2461
181	G	H	-0.0160
182	L	H	-0.0087
183	Y	H	0.2749
184	S	H	0.0000
185	L	H	0.0000
186	S	H	0.0000
187	S	H	0.0000
188	V	H	0.0000
189	V	H	0.0000
190	T	H	-0.1971
191	V	H	0.0000
192	P	H	-0.2853
193	S	H	-0.2122
194	S	H	-0.0871
195	S	H	0.2770
196	L	H	0.8603
197	G	H	0.0211
200	T	H	-0.4034
201	Y	H	-0.4554
202	I	H	-1.0545
203	C	H	0.0000
204	N	H	-1.6726
205	V	H	0.0000
206	N	H	-2.3228
207	H	H	0.0000
208	K	H	-2.8537
209	P	H	-1.6609
210	S	H	-2.0030
211	N	H	-2.7104
212	T	H	-2.2552
213	K	H	-2.8887
214	V	H	-1.7681
215	D	H	-2.6900
216	K	H	-2.2434
217	K	H	-2.2511
218	V	H	0.0000
219	E	H	-1.9183
1	S	L	-1.6773
2	D	L	-2.1803
3	I	L	-1.4567
4	Q	L	-2.0977
5	M	L	0.0000
6	T	L	-1.3905
7	Q	L	0.0000
8	S	L	-0.9222
9	P	L	-0.6282
10	S	L	-0.9594
11	S	L	-0.9074
12	L	L	-0.5213
13	S	L	-0.8938
14	A	L	0.0000
15	S	L	-0.6025
16	V	L	0.2107
17	G	L	-0.7293
18	D	L	-1.4715
19	R	L	-2.2013
20	V	L	0.0000
21	T	L	-0.5866
22	I	L	0.0000
23	T	L	-0.8318
24	C	L	0.0000
25	R	L	-2.4987
26	A	L	0.0000
27	S	L	-1.2454
28	Q	L	-0.5987
29	S	L	0.1230
30	V	L	1.3236
31	S	L	0.0000
32	S	L	0.1634
33	A	L	0.4224
34	V	L	0.0000
35	A	L	0.0000
36	W	L	0.0000
37	Y	L	0.0000
38	Q	L	0.0000
39	Q	L	0.0000
40	K	L	-1.6879
41	P	L	-1.5743
42	G	L	-1.6491
43	K	L	-2.5255
44	A	L	-1.4751
45	P	L	0.0000
46	K	L	-1.0361
47	L	L	0.0000
48	L	L	0.0000
49	I	L	0.0000
50	Y	L	0.5205
51	S	L	0.1270
52	A	L	0.0000
53	S	L	-0.3183
54	S	L	0.3146
55	L	L	0.6027
56	Y	L	0.4503
57	S	L	-0.0143
58	G	L	-0.3857
59	V	L	-0.1595
60	P	L	-0.3302
61	S	L	-0.4029
62	R	L	-0.7790
63	F	L	0.0000
64	S	L	-0.2470
65	G	L	-0.3693
66	S	L	-0.8730
67	R	L	-1.4932
68	S	L	-1.2176
69	G	L	-1.0601
70	T	L	-1.1599
71	D	L	-1.7015
72	F	L	0.0000
73	T	L	-0.7843
74	L	L	0.0000
75	T	L	-0.6056
76	I	L	0.0000
77	S	L	-1.3062
78	S	L	-1.1298
79	L	L	0.0000
80	Q	L	-0.9620
81	P	L	-1.1953
82	E	L	-1.9288
83	D	L	0.0000
84	F	L	-0.6778
85	A	L	0.0000
86	T	L	-1.0128
87	Y	L	0.0000
88	Y	L	0.0000
89	C	L	0.0000
90	Q	L	0.0000
91	Q	L	0.0000
92	Y	L	0.4905
93	I	L	0.0000
94	D	L	-1.3750
95	G	L	-0.5285
96	L	L	-0.0946
97	I	L	0.0000
98	T	L	-0.2986
99	F	L	0.0000
100	G	L	0.0000
101	Q	L	-1.8538
102	G	L	0.0000
103	T	L	0.0000
104	K	L	-1.8747
105	V	L	0.0000
106	E	L	-1.3317
107	I	L	-0.6858
108	K	L	-1.6067
109	R	L	-1.2984
110	T	L	-0.1653
111	V	L	0.3996
112	A	L	0.1814
113	A	L	-0.1224
114	P	L	0.0000
115	S	L	-0.2227
116	V	L	0.0000
117	F	L	-0.0328
118	I	L	0.0518
119	F	L	0.0000
120	P	L	-0.2418
121	P	L	-0.4498
122	S	L	-0.5443
126	A	L	-0.8892
127	K	L	-1.9217
128	S	L	-1.2779
129	G	L	-0.8833
130	T	L	-0.3456
131	A	L	-0.1176
132	S	L	0.1488
133	V	L	0.0000
134	V	L	0.0000
135	C	L	0.0000
136	L	L	0.0000
137	L	L	0.0000
138	N	L	-0.4450
139	N	L	-1.0485
140	F	L	0.0000
141	Y	L	-1.1270
142	P	L	-1.7386
143	R	L	-3.0977
144	E	L	-3.2154
145	A	L	-2.2488
146	K	L	-2.3017
147	V	L	-1.3386
148	Q	L	-1.3271
149	W	L	-0.3725
157	A	L	-0.0280
158	A	L	0.0394
159	A	L	0.2716
160	S	L	-0.5537
161	Q	L	-1.2609
162	E	L	-1.9568
163	S	L	-0.8605
164	V	L	-0.8663
165	T	L	-1.2427
166	E	L	-2.3404
167	Q	L	-1.9335
168	D	L	-1.9541
169	S	L	-1.8998
170	K	L	-2.2526
171	D	L	-1.7298
172	S	L	0.0000
173	T	L	0.0000
174	Y	L	0.0000
175	S	L	0.0000
176	L	L	0.0000
177	S	L	0.0000
178	S	L	0.0000
179	T	L	-0.3414
180	L	L	0.0569
181	T	L	0.6670
182	L	L	1.4655
187	Y	L	-0.2753
188	E	L	-2.4362
189	K	L	-3.0489
190	H	L	-2.7077
191	K	L	-2.5176
192	V	L	-1.4754
193	Y	L	-1.3069
194	A	L	-0.8088
195	C	L	0.0000
196	E	L	-1.1609
197	V	L	0.0000
198	T	L	-1.2212
199	H	L	0.0000
200	Q	L	-1.5290
201	G	L	-0.3783
202	L	L	-0.2508
203	S	L	-0.4800
204	S	L	-0.4394
205	P	L	-0.6208
206	V	L	-0.2120
207	T	L	-0.8926
208	K	L	-1.4455