Project name: scFv aggregation prediction

Chain sequence(s)	A: DIQMTQTTSSLSASLGDRVTISCRASQDISKYLNWYQQKPDGTVKLLIYHTSRLHSGVPSRFSGSGSGTDYSLTISNLEQEDIATYFCQQGNTLPYTFGGGTKLEITGGGGSGGGGSGGGGSEVKLQESGPGLVAPSQSLSVTCTVSGVSLPDYGVSWIRQPPRKGLEWLGVIWGSETTYYNSALKSRLTIIKDNSKSQVFLKMNSLQTDDTAIYYCAKHYYYGGSYAMDYWGQGTSVTVSS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)

• Minimal score value: -3.0276
• Maximal score value: 1.806
• Average score: -0.7334
• Total score value: -177.4921

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	D	A	-2.1864
2	I	A	0.0000
3	Q	A	-2.0148
4	M	A	0.0000
5	T	A	-1.1528
6	Q	A	0.0000
7	T	A	-0.5155
8	T	A	-0.4428
9	S	A	-0.6982
10	S	A	-1.0139
11	L	A	-0.6567
12	S	A	-0.8702
13	A	A	-0.7908
14	S	A	-0.9879
15	L	A	-0.7462
16	G	A	-1.5485
17	D	A	-2.1385
18	R	A	-2.7028
19	V	A	0.0000
20	T	A	-0.6150
21	I	A	0.0000
22	S	A	-0.8566
23	C	A	0.0000
24	R	A	-2.6587
25	A	A	0.0000
26	S	A	-2.2117
27	Q	A	-2.7991
28	D	A	-3.0276
29	I	A	0.0000
30	S	A	-1.7168
31	K	A	-1.8901
32	Y	A	-0.9105
33	L	A	0.0000
34	N	A	0.0000
35	W	A	0.0000
36	Y	A	0.0000
37	Q	A	0.0000
38	Q	A	0.0000
39	K	A	-1.5022
40	P	A	-1.3396
41	D	A	-2.2245
42	G	A	-1.4597
43	T	A	-1.3436
44	V	A	0.0000
45	K	A	-1.0189
46	L	A	0.0000
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	-0.0317
50	H	A	-0.7668
51	T	A	0.0000
52	S	A	-0.8619
53	R	A	-0.7593
54	L	A	-0.1210
55	H	A	-0.4495
56	S	A	-0.4440
57	G	A	-0.5825
58	V	A	-0.2851
59	P	A	-0.2939
60	S	A	-0.4931
61	R	A	-1.0134
62	F	A	0.0000
63	S	A	-0.4400
64	G	A	-0.4611
65	S	A	-0.9942
66	G	A	-1.3523
67	S	A	-1.5605
68	G	A	-1.9925
69	T	A	-2.3899
70	D	A	-2.3983
71	Y	A	0.0000
72	S	A	-0.8196
73	L	A	0.0000
74	T	A	-0.7721
75	I	A	0.0000
76	S	A	-1.8770
77	N	A	-2.3327
78	L	A	0.0000
79	E	A	-1.8803
80	Q	A	-2.5419
81	E	A	-2.7722
82	D	A	0.0000
83	I	A	-1.3195
84	A	A	0.0000
85	T	A	-0.8714
86	Y	A	0.0000
87	F	A	0.0000
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	G	A	0.0000
92	N	A	-0.9030
93	T	A	-0.3017
94	L	A	0.1269
95	P	A	-0.1876
96	Y	A	0.0000
97	T	A	-0.6644
98	F	A	-0.2609
99	G	A	0.0000
100	G	A	-0.9937
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-1.6988
104	L	A	0.0000
105	E	A	-1.9481
106	I	A	-1.0082
107	T	A	-0.6286
108	G	A	-0.9013
109	G	A	-1.2457
110	G	A	-1.0421
111	G	A	-1.2806
112	S	A	-1.2901
113	G	A	-1.6027
114	G	A	-1.7108
115	G	A	-1.4031
116	G	A	-1.3641
117	S	A	-0.9840
118	G	A	-1.3807
119	G	A	-1.4521
120	G	A	-1.4942
121	G	A	-1.5539
122	S	A	-1.7362
123	E	A	-2.7564
124	V	A	-1.6132
125	K	A	-2.4533
126	L	A	0.0000
127	Q	A	-1.8234
128	E	A	0.0000
129	S	A	-0.8044
130	G	A	-0.3723
131	P	A	-0.0786
132	G	A	0.1188
133	L	A	1.1584
134	V	A	0.0000
135	A	A	-0.3977
136	P	A	-1.2158
137	S	A	-1.4338
138	Q	A	-1.7891
139	S	A	-1.6353
140	L	A	0.0000
141	S	A	-0.6932
142	V	A	0.0000
143	T	A	-0.3315
144	C	A	0.0000
145	T	A	-1.1133
146	V	A	0.0000
147	S	A	-1.5234
148	G	A	-1.4399
149	V	A	-0.7159
150	S	A	-0.7868
151	L	A	0.0000
152	P	A	-1.6677
153	D	A	-1.8365
154	Y	A	-0.4595
155	G	A	0.0000
156	V	A	0.0000
157	S	A	0.0000
158	W	A	0.0000
159	I	A	0.0000
160	R	A	0.0000
161	Q	A	-0.9121
162	P	A	0.0000
163	P	A	-1.7948
164	R	A	-2.7338
165	K	A	-2.7150
166	G	A	-1.5552
167	L	A	0.0000
168	E	A	-0.8013
169	W	A	0.0000
170	L	A	0.0000
171	G	A	0.0000
172	V	A	0.0000
173	I	A	0.0000
174	W	A	-0.7642
175	G	A	-1.4885
176	S	A	-1.3671
177	E	A	-1.7875
178	T	A	-0.7353
179	T	A	-0.0295
180	Y	A	0.4216
181	Y	A	-0.0958
182	N	A	-0.6674
183	S	A	-0.8485
184	A	A	-0.5481
185	L	A	-0.9866
186	K	A	-1.7690
187	S	A	-1.3323
188	R	A	-1.4685
189	L	A	0.0000
190	T	A	-0.5301
191	I	A	0.0000
192	I	A	0.0724
193	K	A	-0.9715
194	D	A	-1.7063
195	N	A	-2.3959
196	S	A	-1.8470
197	K	A	-2.4597
198	S	A	-1.7514
199	Q	A	-1.2927
200	V	A	0.0000
201	F	A	0.1668
202	L	A	0.0000
203	K	A	-1.0471
204	M	A	0.0000
205	N	A	-2.0199
206	S	A	-1.5780
207	L	A	0.0000
208	Q	A	-2.2399
209	T	A	-1.6007
210	D	A	-2.2708
211	D	A	0.0000
212	T	A	-0.7119
213	A	A	0.0000
214	I	A	0.1625
215	Y	A	0.0000
216	Y	A	0.0000
217	C	A	0.0000
218	A	A	0.0000
219	K	A	0.0000
220	H	A	0.0000
221	Y	A	1.4376
222	Y	A	1.8060
223	Y	A	1.0410
224	G	A	-0.0003
225	G	A	-0.1335
226	S	A	0.0000
227	Y	A	0.9457
228	A	A	0.0000
229	M	A	0.0000
230	D	A	0.2680
231	Y	A	0.0903
232	W	A	-0.5386
233	G	A	0.0000
234	Q	A	-1.7815
235	G	A	0.0000
236	T	A	-0.5622
237	S	A	-0.1272
238	V	A	0.0000
239	T	A	0.0171
240	V	A	0.0000
241	S	A	-0.3368
242	S	A	-0.1258