Project name: 227_R [mutate: DR227A]

Chain sequence(s)	A: IQLTQSPSSLAVSVGEKITMSCKSSQSLLYSGNQKNYLAWYQQKSGQSPKLLIYWTSTRKSGVPDRFTGSGSGTDFTLTISSVKAEDLAIYYCHQYYTYPWTFGGGTKLEIGGGGSGGGGSGGGGSVQLQQSGPELVKPGASVKMSCKASGYIFTDYYMKWVKQSHGRSLEWIGDINLNNGDTFYNQKFKGRATLTVDKSSSTAYMQLNSLTSEDSAVYYCARSDDYDYGMDYWGQGTTVTVS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	DR227A
Energy difference between WT (input) and mutated protein (by FoldX)	-2.42239 kcal/mol

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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:03:37)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:16)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:05)

• Minimal score value: -3.0252
• Maximal score value: 1.516
• Average score: -0.715
• Total score value: -173.7412

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
2	I	A	-0.3011
3	Q	A	-1.5499
4	L	A	0.0000
5	T	A	-1.2850
6	Q	A	-0.9932
7	S	A	-0.8032
8	P	A	-0.5334
9	S	A	-0.6657
10	S	A	-0.7540
11	L	A	-0.4301
12	A	A	-0.4836
13	V	A	0.0000
14	S	A	-1.2922
15	V	A	-1.6185
16	G	A	-1.7411
17	E	A	-2.2235
18	K	A	-2.4691
19	I	A	0.0000
20	T	A	-0.4738
21	M	A	0.0000
22	S	A	-0.9478
23	C	A	0.0000
24	K	A	-2.5970
25	S	A	0.0000
26	S	A	-1.5299
27	Q	A	-1.6145
28	S	A	-0.6940
29	L	A	0.0000
30	L	A	0.0156
31	Y	A	0.1388
32	S	A	-0.6430
33	G	A	-0.9823
34	N	A	-1.4472
35	Q	A	-1.7758
36	K	A	-1.4150
37	N	A	-0.4271
38	Y	A	0.3524
39	L	A	0.0000
40	A	A	0.0000
41	W	A	0.0000
42	Y	A	0.0000
43	Q	A	0.0000
44	Q	A	0.0000
45	K	A	-1.4237
46	S	A	-0.8954
47	G	A	-1.4192
48	Q	A	-2.0944
49	S	A	-1.5077
50	P	A	0.0000
51	K	A	-1.4462
52	L	A	0.0000
53	L	A	0.0000
54	I	A	0.0000
55	Y	A	-0.1337
56	W	A	-0.1844
57	T	A	0.0000
58	S	A	-0.5329
59	T	A	-0.6553
60	R	A	-1.3881
61	K	A	-1.1305
62	S	A	-0.7627
63	G	A	-1.1746
64	V	A	-1.0166
65	P	A	-1.2765
66	D	A	-2.1449
67	R	A	-1.4328
68	F	A	0.0000
69	T	A	-0.7798
70	G	A	0.0000
71	S	A	-0.6163
72	G	A	-1.1077
73	S	A	-1.1536
74	G	A	-1.0169
75	T	A	-1.6266
76	D	A	-2.3766
77	F	A	0.0000
78	T	A	-0.8008
79	L	A	0.0000
80	T	A	-0.5063
81	I	A	0.0000
82	S	A	-1.5166
83	S	A	-1.4646
84	V	A	0.0000
85	K	A	-1.7052
86	A	A	-1.2433
87	E	A	-1.8570
88	D	A	0.0000
89	L	A	-0.6002
90	A	A	0.0000
91	I	A	-0.2504
92	Y	A	0.0000
93	Y	A	0.0000
94	C	A	0.0000
95	H	A	0.0000
96	Q	A	0.0000
97	Y	A	0.0000
98	Y	A	0.9782
99	T	A	0.6989
100	Y	A	1.0273
101	P	A	0.2886
102	W	A	0.0000
103	T	A	-0.1565
104	F	A	0.0000
105	G	A	0.0000
106	G	A	-1.3314
107	G	A	0.0000
108	T	A	0.0000
109	K	A	-1.0632
110	L	A	0.0000
111	E	A	-1.0913
112	I	A	-1.0481
113	G	A	-0.8648
114	G	A	-1.1310
115	G	A	-1.3412
116	G	A	-1.1640
117	S	A	-1.1063
118	G	A	-1.2111
119	G	A	-1.2061
120	G	A	-1.0641
121	G	A	-1.2216
122	S	A	-0.8624
123	G	A	-1.1040
124	G	A	-1.1538
125	G	A	-1.1031
126	G	A	-1.1381
127	S	A	-0.8311
128	V	A	-0.4083
129	Q	A	-1.5453
130	L	A	0.0000
131	Q	A	-1.6642
132	Q	A	0.0000
133	S	A	-1.0405
134	G	A	-0.9316
135	P	A	-0.3557
136	E	A	-0.1733
137	L	A	0.9054
138	V	A	-0.2428
139	K	A	-1.6577
140	P	A	-1.4742
141	G	A	-1.2309
142	A	A	-1.0291
143	S	A	-1.3183
144	V	A	0.0000
145	K	A	-2.1241
146	M	A	0.0000
147	S	A	-0.8365
148	C	A	0.0000
149	K	A	-1.3378
150	A	A	0.0000
151	S	A	-0.5151
152	G	A	-0.2745
153	Y	A	0.5662
154	I	A	1.5160
155	F	A	0.0000
156	T	A	-1.4434
157	D	A	-1.9001
158	Y	A	0.0000
159	Y	A	-1.1041
160	M	A	0.0000
161	K	A	0.0000
162	W	A	0.0000
163	V	A	0.0000
164	K	A	-0.5539
165	Q	A	-0.9575
166	S	A	-1.5002
167	H	A	-1.7279
168	G	A	-1.9601
169	R	A	-2.6352
170	S	A	-1.6025
171	L	A	0.0000
172	E	A	-1.1180
173	W	A	0.0000
174	I	A	0.0000
175	G	A	0.0000
176	D	A	0.0000
177	I	A	0.0000
178	N	A	-1.6918
179	L	A	0.0000
180	N	A	-3.0252
181	N	A	-2.9430
182	G	A	-2.3784
183	D	A	-2.3052
184	T	A	-0.6457
185	F	A	0.3370
186	Y	A	-0.4463
187	N	A	-1.3309
188	Q	A	-2.5292
189	K	A	-2.9683
190	F	A	0.0000
191	K	A	-2.8141
192	G	A	-2.1326
193	R	A	-1.9876
194	A	A	0.0000
195	T	A	-1.0166
196	L	A	0.0000
197	T	A	-0.6442
198	V	A	-1.2339
199	D	A	-1.6621
200	K	A	-2.4681
201	S	A	-1.2388
202	S	A	-1.0410
203	S	A	-0.8340
204	T	A	0.0000
205	A	A	0.0000
206	Y	A	-0.5477
207	M	A	0.0000
208	Q	A	-1.6458
209	L	A	0.0000
210	N	A	-1.4612
211	S	A	-1.1131
212	L	A	0.0000
213	T	A	-1.3433
214	S	A	-1.4657
215	E	A	-1.9583
216	D	A	0.0000
217	S	A	-0.5935
218	A	A	-0.4680
219	V	A	-0.0919
220	Y	A	0.0000
221	Y	A	0.0000
222	C	A	0.0000
223	A	A	0.0000
224	R	A	0.0000
225	S	A	0.0000
226	D	A	0.0000
227	R	A	-1.5225	mutated: DR227A
228	Y	A	0.2151
229	D	A	-0.4024
230	Y	A	-0.0402
231	G	A	0.0000
232	M	A	0.0000
233	D	A	0.0000
234	Y	A	-0.3337
235	W	A	0.0000
236	G	A	0.0000
237	Q	A	-1.8198
238	G	A	-0.9827
239	T	A	0.0000
240	T	A	-0.1816
241	V	A	0.0000
242	T	A	-0.1679
243	V	A	0.0000
244	S	A	-0.5159