Project name: TIM3-NB3

Chain sequence(s)	A: MELGLSLVVLAALLQGVLAEVQLVESGGGLVQAGGSLRLSCAASGFTLDYYAIGWFRQAPGKEREGVSCISSSDGSTYYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCATDPNTDYGLEDLNPQEYDYWGQGTQVTVSSESSSAPTLFPLASCESPVSDESPVALGCLARDFLPGSITFSWSYPNGIAVSSQSIKTFPSVLREGKYVATSQVLLPSQSVLQGSELICKVQHSKGNSDMVVPLPVILDLPPSVTLFMPPRDGFSGTSKRTSKLICQATDFSPREISVS
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]                                                (00:00:01)
[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             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)

• Minimal score value: -3.4286
• Maximal score value: 4.1452
• Average score: -0.4557
• Total score value: -133.9643

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	M	A	0.8104
2	E	A	-0.1083
3	L	A	1.7155
4	G	A	1.7934
5	L	A	2.9198
6	S	A	2.5634
7	L	A	3.5868
8	V	A	3.9814
9	V	A	3.9935
10	L	A	4.1452
11	A	A	2.8502
12	A	A	2.4104
13	L	A	3.0420
14	L	A	2.3237
15	Q	A	0.5073
16	G	A	1.0587
17	V	A	2.0788
18	L	A	1.6666
19	A	A	0.3454
20	E	A	-1.1627
21	V	A	-0.5349
22	Q	A	-0.8738
23	L	A	0.0000
24	V	A	0.7606
25	E	A	0.0000
26	S	A	-0.4911
27	G	A	-1.0224
28	G	A	-0.7274
29	G	A	-0.4326
30	L	A	-0.2122
31	V	A	0.0000
32	Q	A	-1.8863
33	A	A	-1.8051
34	G	A	-1.3649
35	G	A	-1.0091
36	S	A	-1.2999
37	L	A	-1.2470
38	R	A	-2.2654
39	L	A	0.0000
40	S	A	-0.4812
41	C	A	0.0000
42	A	A	-0.1448
43	A	A	0.0000
44	S	A	-0.5016
45	G	A	-0.3724
46	F	A	-0.0284
47	T	A	-0.3163
48	L	A	0.0000
49	D	A	-0.7958
50	Y	A	0.5510
51	Y	A	0.0786
52	A	A	0.0000
53	I	A	0.0000
54	G	A	0.0000
55	W	A	0.0000
56	F	A	0.0000
57	R	A	0.0000
58	Q	A	-1.7390
59	A	A	-1.7638
60	P	A	-1.1084
61	G	A	-1.8128
62	K	A	-3.2627
63	E	A	-3.4286
64	R	A	-2.5694
65	E	A	-2.3311
66	G	A	-1.0127
67	V	A	0.0000
68	S	A	0.0000
69	C	A	0.0000
70	I	A	0.0000
71	S	A	-0.8866
72	S	A	-0.8198
73	S	A	-1.2269
74	D	A	-2.1593
75	G	A	-1.4706
76	S	A	-1.0904
77	T	A	-0.3959
78	Y	A	-0.4978
79	Y	A	-1.0323
80	A	A	-1.5561
81	D	A	-2.4261
82	S	A	-1.7334
83	V	A	0.0000
84	K	A	-2.5476
85	G	A	-1.7482
86	R	A	-1.6883
87	F	A	0.0000
88	T	A	-0.8976
89	I	A	0.0000
90	S	A	-0.6398
91	R	A	-1.3321
92	D	A	-1.9820
93	N	A	-2.0826
94	A	A	-1.6434
95	K	A	-2.3336
96	N	A	-1.7730
97	T	A	0.0000
98	V	A	0.0000
99	Y	A	-0.7603
100	L	A	0.0000
101	Q	A	-1.6274
102	M	A	0.0000
103	N	A	-1.3838
104	S	A	-1.1699
105	L	A	0.0000
106	K	A	-2.3966
107	P	A	-1.9572
108	E	A	-2.3327
109	D	A	0.0000
110	T	A	0.0000
111	A	A	0.0000
112	V	A	0.0485
113	Y	A	0.0000
114	Y	A	-0.0818
115	C	A	0.0000
116	A	A	0.0000
117	T	A	0.0000
118	D	A	-1.5302
119	P	A	-0.9930
120	N	A	-1.9577
121	T	A	-1.1057
122	D	A	-1.3101
123	Y	A	0.0101
124	G	A	-1.2276
125	L	A	-1.5350
126	E	A	-2.4641
127	D	A	-2.7155
128	L	A	-1.6350
129	N	A	-2.0032
130	P	A	-2.0571
131	Q	A	-2.0818
132	E	A	-2.3318
133	Y	A	0.0000
134	D	A	-2.1579
135	Y	A	-0.4447
136	W	A	-0.0776
137	G	A	-0.0749
138	Q	A	-0.9162
139	G	A	0.0000
140	T	A	-0.2724
141	Q	A	-0.4479
142	V	A	0.0000
143	T	A	0.0000
144	V	A	0.0000
145	S	A	0.0000
146	S	A	-1.6643
147	E	A	-2.0647
148	S	A	-1.2560
149	S	A	-1.1793
150	S	A	-1.3305
151	A	A	-1.4732
152	P	A	0.0000
153	T	A	-0.6172
154	L	A	0.4009
155	F	A	2.1013
156	P	A	1.5453
157	L	A	0.8759
158	A	A	0.4681
159	S	A	-0.0977
160	C	A	-0.0534
161	E	A	-1.4319
162	S	A	-0.8842
163	P	A	-1.1277
164	V	A	-0.7525
165	S	A	-1.7955
166	D	A	-2.8882
167	E	A	-2.9746
168	S	A	-1.7082
169	P	A	-1.0210
170	V	A	0.0000
171	A	A	0.2725
172	L	A	0.0000
173	G	A	0.0000
174	C	A	0.0000
175	L	A	0.5547
176	A	A	0.0000
177	R	A	-2.1366
178	D	A	-2.6611
179	F	A	0.0000
180	L	A	0.0000
181	P	A	-0.4637
182	G	A	0.0000
183	S	A	-0.3430
184	I	A	-0.3090
185	T	A	-0.5679
186	F	A	-0.5584
187	S	A	-0.6020
188	W	A	0.0000
189	S	A	0.0000
190	Y	A	0.3490
191	P	A	-0.3920
192	N	A	-0.9110
193	G	A	-0.0140
194	I	A	1.5037
195	A	A	0.8196
196	V	A	0.4987
197	S	A	-0.2523
198	S	A	-1.0265
199	Q	A	-1.4656
200	S	A	-0.7663
201	I	A	-0.7562
202	K	A	-1.5015
203	T	A	-0.3711
204	F	A	0.6683
205	P	A	0.4749
206	S	A	0.0574
207	V	A	-0.0269
208	L	A	-0.9838
209	R	A	-2.7091
210	E	A	-2.8327
211	G	A	-2.1778
212	K	A	-2.3694
213	Y	A	0.0000
214	V	A	0.0000
215	A	A	0.0000
216	T	A	0.2063
217	S	A	0.0000
218	Q	A	-0.3358
219	V	A	0.0000
220	L	A	0.1335
221	L	A	0.0000
222	P	A	-0.9604
223	S	A	0.0000
224	Q	A	-1.7906
225	S	A	-0.8513
226	V	A	0.0000
227	L	A	0.5088
228	Q	A	-1.1870
229	G	A	-0.7854
230	S	A	-0.9932
231	E	A	-0.8467
232	L	A	0.0000
233	I	A	0.0968
234	C	A	0.0000
235	K	A	-1.6908
236	V	A	0.0000
237	Q	A	-2.2911
238	H	A	0.0000
239	S	A	-1.4725
240	K	A	-2.2022
241	G	A	-1.8857
242	N	A	-2.6902
243	S	A	-2.1591
244	D	A	-2.0007
245	M	A	0.4530
246	V	A	1.3539
247	V	A	0.0000
248	P	A	0.3001
249	L	A	0.7587
250	P	A	1.3994
251	V	A	3.0127
252	I	A	2.8678
253	L	A	2.1599
254	D	A	-0.3302
255	L	A	-0.3739
256	P	A	-0.3207
257	P	A	-0.5685
258	S	A	-0.0876
259	V	A	1.5127
260	T	A	1.7217
261	L	A	3.1630
262	F	A	2.6944
263	M	A	1.9310
264	P	A	0.0000
265	P	A	-1.1130
266	R	A	-2.2773
267	D	A	-2.4174
268	G	A	-1.4717
269	F	A	-0.4728
270	S	A	-1.2580
271	G	A	-1.2239
272	T	A	-0.8802
273	S	A	-1.7291
274	K	A	-2.6546
275	R	A	-2.7690
276	T	A	-1.5799
277	S	A	-0.7853
278	K	A	-0.6842
279	L	A	1.8911
280	I	A	1.9241
281	C	A	2.1619
282	Q	A	0.4947
283	A	A	0.3982
284	T	A	-1.0169
285	D	A	-1.7193
286	F	A	-1.1046
287	S	A	-1.0651
288	P	A	-1.4401
289	R	A	-2.8830
290	E	A	-2.1049
291	I	A	0.0213
292	S	A	0.7220
293	V	A	1.7300
294	S	A	0.7036