Project name: PEMBRO_WT

Chain sequence(s)	H: VQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP; L: EIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	H,L
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 all 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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:06)

• Minimal score value: -3.408
• Maximal score value: 1.4631
• Average score: -0.6562
• Total score value: -286.1144

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	V	H	1.1718
2	Q	H	-0.4159
3	L	H	0.0000
4	V	H	0.0413
5	Q	H	0.0000
6	S	H	-0.2836
7	G	H	0.2277
8	V	H	1.4631
9	E	H	0.3982
10	V	H	0.4022
11	K	H	-0.8876
12	K	H	-1.6866
13	P	H	-1.4381
14	G	H	-1.3949
15	A	H	-1.3329
16	S	H	-1.8822
17	V	H	0.0000
18	K	H	-2.2640
19	V	H	0.0000
20	S	H	-0.6185
21	C	H	0.0000
22	K	H	-0.9851
23	A	H	0.0000
24	S	H	-0.2512
25	G	H	0.0539
26	Y	H	0.1323
27	T	H	-0.0791
28	F	H	0.0000
29	T	H	-0.3820
30	N	H	-0.6978
31	Y	H	-0.0577
32	Y	H	0.1324
33	M	H	0.0000
34	Y	H	0.0279
35	W	H	0.0000
36	V	H	0.0000
37	R	H	0.0000
38	Q	H	-0.6186
39	A	H	-1.0133
40	P	H	-1.0293
41	G	H	-1.2610
42	Q	H	-1.7576
43	G	H	-1.1102
44	L	H	0.0000
45	E	H	-0.6490
46	W	H	0.0000
47	M	H	0.0000
48	G	H	0.0000
49	G	H	0.0000
50	I	H	0.0000
51	N	H	-0.7683
52	P	H	0.0000
53	S	H	-1.0803
54	N	H	-1.6938
55	G	H	-1.2919
56	G	H	-1.2024
57	T	H	-1.0122
58	N	H	-1.5988
59	F	H	-1.7001
60	N	H	-1.9927
61	E	H	-3.4076
62	K	H	-3.2766
63	F	H	0.0000
64	K	H	-3.4080
65	N	H	-2.9225
66	R	H	-2.3432
67	V	H	0.0000
68	T	H	-1.1983
69	L	H	0.0000
70	T	H	-0.3918
71	T	H	-0.7860
72	D	H	-1.0521
73	S	H	-0.7354
74	S	H	-0.5674
75	T	H	-0.6345
76	T	H	-0.6866
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	-0.5983
80	M	H	0.0000
81	E	H	-1.8842
82	L	H	0.0000
83	K	H	-2.5661
84	S	H	-1.7794
85	L	H	0.0000
86	Q	H	-1.4752
87	F	H	0.1306
88	D	H	-1.2574
89	D	H	0.0000
90	T	H	-0.2257
91	A	H	0.0000
92	V	H	0.3405
93	Y	H	0.0000
94	Y	H	0.0000
95	C	H	0.0000
96	A	H	0.0000
97	R	H	0.0000
98	R	H	-0.0948
99	D	H	-0.3009
100	Y	H	0.0644
101	R	H	-1.1740
102	F	H	0.0700
103	D	H	0.0000
104	M	H	0.4123
105	G	H	0.0000
106	F	H	0.0000
107	D	H	-0.3550
108	Y	H	-0.0280
109	W	H	0.0000
110	G	H	0.0000
111	Q	H	-1.4390
112	G	H	-0.5030
113	T	H	0.0000
114	T	H	0.4524
115	V	H	0.0000
116	T	H	0.0000
117	V	H	0.0000
118	S	H	0.0000
119	S	H	-0.5126
120	A	H	-0.5600
121	S	H	-0.6387
122	T	H	-0.6261
123	K	H	-1.2057
124	G	H	-1.3880
125	P	H	0.0000
126	S	H	-0.4212
127	V	H	0.0000
128	F	H	0.0000
129	P	H	-1.0960
130	L	H	0.0000
131	A	H	-0.8657
132	P	H	0.0000
133	S	H	-0.7006
134	S	H	-0.6249
135	K	H	-0.9125
136	S	H	0.0000
137	T	H	-0.6031
138	S	H	-0.6260
139	G	H	-0.7947
140	G	H	-0.8673
141	T	H	-0.5964
142	A	H	0.0000
143	A	H	0.0000
144	L	H	0.0000
145	G	H	0.0000
146	C	H	0.0000
147	L	H	0.0000
148	V	H	0.0000
149	K	H	0.0000
150	D	H	-0.4036
151	Y	H	0.0000
152	F	H	0.0000
153	P	H	0.0000
154	E	H	-0.6346
155	P	H	-1.0220
156	V	H	-0.8641
157	T	H	-0.7160
158	V	H	-0.4337
159	S	H	-0.4656
160	W	H	0.0000
161	N	H	-0.8462
162	S	H	-0.7388
163	G	H	-0.5634
164	A	H	-0.2890
165	L	H	-0.0232
166	T	H	-0.1926
167	S	H	-0.1838
168	G	H	-0.2293
169	V	H	0.1422
170	H	H	-0.3437
171	T	H	0.0011
172	F	H	0.0000
173	P	H	-0.3326
174	A	H	0.0977
175	V	H	0.4221
176	L	H	0.8624
177	Q	H	0.1570
178	S	H	-0.2092
179	S	H	-0.2488
180	G	H	-0.0241
181	L	H	-0.0287
182	Y	H	0.2176
183	S	H	0.0000
184	L	H	0.0000
185	S	H	0.0000
186	S	H	0.0000
187	V	H	0.0000
188	V	H	0.0000
189	T	H	-0.1520
190	V	H	0.0000
191	P	H	-0.6396
192	S	H	-0.5698
193	S	H	-0.6088
194	S	H	0.0000
195	L	H	-0.8626
196	G	H	-1.0297
197	T	H	-0.8353
198	Q	H	-1.4510
199	T	H	-1.1641
200	Y	H	0.0000
201	I	H	-1.1530
202	C	H	0.0000
203	N	H	-1.5303
204	V	H	0.0000
205	N	H	-2.2315
206	H	H	0.0000
207	K	H	-2.8643
208	P	H	-1.7299
209	S	H	-1.8749
210	N	H	-2.6398
211	T	H	-2.1600
212	K	H	-2.8054
213	V	H	-1.6622
214	D	H	-2.5018
215	K	H	-2.0161
216	K	H	-2.1806
217	V	H	0.0000
218	E	H	-2.4169
219	P	H	-1.2160
1	E	L	-1.7780
2	I	L	0.0000
3	V	L	0.5336
4	L	L	0.0000
5	T	L	-0.5968
6	Q	L	0.0000
7	S	L	-0.6539
8	P	L	-0.2729
9	A	L	-0.2359
10	T	L	-0.1407
11	L	L	-0.0895
12	S	L	-0.5429
13	L	L	-1.0650
14	S	L	-1.4658
15	P	L	-1.7203
16	G	L	-1.8195
17	E	L	-2.4615
18	R	L	-2.7127
19	A	L	0.0000
20	T	L	-0.6804
21	L	L	0.0000
22	S	L	-0.9291
23	C	L	0.0000
24	R	L	-2.4687
25	A	L	0.0000
26	S	L	-1.2986
27	K	L	-2.3473
28	G	L	-1.7183
29	V	L	0.0000
30	S	L	-0.5849
31	T	L	-0.3113
32	S	L	-0.2698
33	G	L	-0.3054
34	Y	L	0.1962
35	S	L	0.0000
36	Y	L	-0.2662
37	L	L	0.0000
38	H	L	0.0000
39	W	L	0.0000
40	Y	L	0.0000
41	Q	L	-0.5577
42	Q	L	0.0000
43	K	L	-1.3684
44	P	L	-1.3677
45	G	L	-1.4109
46	Q	L	-2.0479
47	A	L	-1.2975
48	P	L	0.0000
49	R	L	-0.9605
50	L	L	0.0000
51	L	L	0.0000
52	I	L	0.0000
53	Y	L	0.6828
54	L	L	0.0000
55	A	L	0.0000
56	S	L	0.2868
57	Y	L	1.1337
58	L	L	0.8463
59	E	L	0.0842
60	S	L	-0.2646
61	G	L	-0.4636
62	V	L	-0.2120
63	P	L	-0.2041
64	A	L	-0.1457
65	R	L	-0.6534
66	F	L	0.0000
67	S	L	-0.0825
68	G	L	-0.0667
69	S	L	-0.6014
70	G	L	-1.1650
71	S	L	-1.0250
72	G	L	-1.2645
73	T	L	-1.9433
74	D	L	-2.3575
75	F	L	0.0000
76	T	L	-0.8433
77	L	L	0.0000
78	T	L	-0.6285
79	I	L	0.0000
80	S	L	-1.3862
81	S	L	-1.7319
82	L	L	0.0000
83	E	L	-2.1616
84	P	L	-1.6031
85	E	L	-2.2366
86	D	L	0.0000
87	F	L	-0.6062
88	A	L	0.0000
89	V	L	-0.0822
90	Y	L	0.0000
91	Y	L	0.0000
92	C	L	0.0000
93	Q	L	0.0000
94	H	L	0.0000
95	S	L	-0.8270
96	R	L	-1.8673
97	D	L	-2.2014
98	L	L	-1.1297
99	P	L	-1.2143
100	L	L	0.0000
101	T	L	-0.2284
102	F	L	0.2190
103	G	L	0.0000
104	G	L	-0.5892
105	G	L	-0.5415
106	T	L	0.0000
107	K	L	-0.4248
108	V	L	0.0000
109	E	L	0.0000
110	I	L	-0.7820
111	K	L	-1.6595
112	R	L	-1.1860
113	T	L	-0.2135
114	V	L	0.3437
115	A	L	0.0090
116	A	L	-0.1043
117	P	L	0.0000
118	S	L	-0.2436
119	V	L	0.0000
120	F	L	0.0000
121	I	L	0.0000
122	F	L	0.0000
123	P	L	-0.8396
124	P	L	-0.8204
125	S	L	-1.6576
126	D	L	-2.9624
127	E	L	-3.0386
128	Q	L	0.0000
129	L	L	-2.1893
130	K	L	-2.8463
131	S	L	-1.7968
132	G	L	-1.3032
133	T	L	-1.0450
134	A	L	0.0000
135	S	L	0.0000
136	V	L	0.0000
137	V	L	0.0000
138	C	L	0.0000
139	L	L	0.0000
140	L	L	0.0000
141	N	L	-0.4273
142	N	L	-0.8990
143	F	L	0.0000
144	Y	L	0.0000
145	P	L	-1.5482
146	R	L	-2.5593
147	E	L	-2.9875
148	A	L	-2.2055
149	K	L	-2.3479
150	V	L	-0.9797
151	Q	L	-0.5580
152	W	L	0.0000
153	K	L	-0.6659
154	V	L	0.0000
155	D	L	-1.9166
156	N	L	-1.4320
157	A	L	-0.3990
158	L	L	0.4779
159	Q	L	-0.3868
160	S	L	-0.6640
161	G	L	-1.2337
162	N	L	-1.5067
163	S	L	-1.3682
164	Q	L	-1.4096
165	E	L	-1.5419
166	S	L	-0.8514
167	V	L	-0.7319
168	T	L	-1.1767
169	E	L	-2.2223
170	Q	L	-1.7819
171	D	L	-1.8776
172	S	L	-1.6830
173	K	L	-2.1856
174	D	L	-1.5983
175	S	L	-1.6966
176	T	L	0.0000
177	Y	L	0.0000
178	S	L	0.0000
179	L	L	0.0000
180	S	L	0.0000
181	S	L	0.0000
182	T	L	-0.7115
183	L	L	0.0000
184	T	L	-0.6224
185	L	L	-0.7097
186	S	L	-0.9292
187	K	L	-1.7920
188	A	L	-1.6031
189	D	L	-2.2974
190	Y	L	0.0000
191	E	L	-2.6624
192	K	L	-3.2040
193	H	L	-2.5997
194	K	L	-2.6505
195	V	L	-1.1127
196	Y	L	0.0000
197	A	L	0.0000
198	C	L	0.0000
199	E	L	-0.7534
200	V	L	0.0000
201	T	L	-1.2044
202	H	L	0.0000
203	Q	L	-1.6948
204	G	L	-0.4134
205	L	L	-0.2146
206	S	L	-0.4480
207	S	L	-0.4397
208	P	L	-0.5629
209	V	L	-0.0347
210	T	L	-0.4047
211	K	L	-0.6775
212	S	L	-0.5344
213	F	L	0.0000
214	N	L	-1.7366
215	R	L	-2.2087
216	G	L	-1.9619
217	E	L	-2.4799