Project name: 76472418cdc876

Chain sequence(s)	A: MASRQNNKQELDERARQGETVVPGGTGGKSLEAQQHLAEGRSKGGQTRKEQLGTEGYQEMGRKGGLSTVEKSGEERAQEEGIGIDESKFRTGNNKNQNQNEDQDK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
pH calculations	No
alphaCutter usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:01)

• Minimal score value: -5.006
• Maximal score value: 0.6689
• Average score: -2.4765
• Total score value: -260.0308

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	M	A	0.6689
2	A	A	-0.7394
3	S	A	-1.9624
4	R	A	-3.6360
5	Q	A	-4.1283
6	N	A	-4.1467
7	N	A	-4.4656
8	K	A	-5.0060
9	Q	A	-4.6548
10	E	A	-4.4164
11	L	A	-3.4758
12	D	A	-4.2450
13	E	A	-4.7622
14	R	A	-3.9850
15	A	A	0.0000
16	R	A	-4.3947
17	Q	A	-3.6618
18	G	A	-3.1674
19	E	A	-2.8949
20	T	A	-1.4384
21	V	A	-0.6774
22	V	A	0.2862
23	P	A	-0.1578
24	G	A	-0.4717
25	G	A	-0.4947
26	T	A	-0.5872
27	G	A	-0.6572
28	G	A	-1.8013
29	K	A	-3.5494
30	S	A	-2.8877
31	L	A	-2.6268
32	E	A	-2.7513
33	A	A	-1.9663
34	Q	A	0.0000
35	Q	A	-2.3478
36	H	A	-2.4450
37	L	A	-1.5491
38	A	A	-2.1127
39	E	A	-3.0488
40	G	A	-2.8771
41	R	A	-3.2504
42	S	A	-3.0133
43	K	A	-3.7322
44	G	A	-3.3517
45	G	A	-3.5295
46	Q	A	-3.9821
47	T	A	-3.4740
48	R	A	-3.6412
49	K	A	-4.1151
50	E	A	-3.9972
51	Q	A	-3.4060
52	L	A	0.0000
53	G	A	-2.6822
54	T	A	-1.8007
55	E	A	-2.4537
56	G	A	0.0000
57	Y	A	-0.9370
58	Q	A	-2.0175
59	E	A	-2.0429
60	M	A	-1.1294
61	G	A	-1.5432
62	R	A	-1.6841
63	K	A	-1.7709
64	G	A	-1.4356
65	G	A	-1.1771
66	L	A	-1.4388
67	S	A	-1.3145
68	T	A	-0.5715
69	V	A	0.5660
70	E	A	-1.7130
71	K	A	-2.1068
72	S	A	-1.7969
73	G	A	0.0000
74	E	A	-2.5946
75	E	A	-4.0394
76	R	A	-3.6494
77	A	A	0.0000
78	Q	A	-3.6036
79	E	A	-3.9737
80	E	A	-3.3222
81	G	A	-2.3208
82	I	A	-1.3978
83	G	A	-1.0903
84	I	A	-1.0459
85	D	A	-2.0568
86	E	A	-1.8529
87	S	A	-1.8295
88	K	A	-2.4870
89	F	A	-1.7805
90	R	A	-2.6747
91	T	A	-1.9152
92	G	A	-2.4521
93	N	A	-3.1497
94	N	A	-3.4734
95	K	A	-3.9775
96	N	A	-3.8490
97	Q	A	-3.7578
98	N	A	-3.7782
99	Q	A	-3.8188
100	N	A	-4.0786
101	E	A	-4.5043
102	D	A	-4.5795
103	Q	A	-4.1511
104	D	A	-3.9889
105	K	A	-3.0601