Project name: HTT_mutant_c14_mithramycin

Chain sequence(s)	A: MATLEKLMKAFESLKSFQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQQPPPPPPPPPPPQLPQPPPQAQPLLPQPQPPPPPPPPPPGPAVAEEPLHRP
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX 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 Aggrescan3D on folded.pdb                                          (00:00:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:01)

• Minimal score value: -1.3071
• Maximal score value: 1.739
• Average score: -0.312
• Total score value: -37.7568

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	1.0616
2	A	A	0.1739
3	T	A	0.0528
4	L	A	0.5418
5	E	A	-0.4414
6	K	A	-0.3846
7	L	A	0.4327
8	M	A	0.2257
9	K	A	-0.3399
10	A	A	0.0988
11	F	A	0.4196
12	E	A	-0.5016
13	S	A	-0.1508
14	L	A	0.3503
15	K	A	-0.3706
16	S	A	-0.1579
17	F	A	0.3321
18	Q	A	-0.3344
19	Q	A	-0.4250
20	Q	A	-0.3603
21	Q	A	-0.4788
22	Q	A	-0.4318
23	Q	A	-0.4880
24	Q	A	-0.4716
25	Q	A	-0.3931
26	Q	A	-0.4982
27	Q	A	-0.4790
28	Q	A	-0.4123
29	Q	A	-0.4594
30	Q	A	-0.4434
31	Q	A	-0.4970
32	Q	A	-0.4558
33	Q	A	-0.4624
34	Q	A	-0.4543
35	Q	A	-0.4339
36	Q	A	-0.4425
37	Q	A	-0.4309
38	Q	A	-0.4890
39	Q	A	-0.4449
40	Q	A	-0.4330
41	Q	A	-0.5114
42	Q	A	-0.4470
43	Q	A	-0.4259
44	Q	A	-0.4826
45	Q	A	-0.4740
46	Q	A	-0.4293
47	Q	A	-0.4697
48	Q	A	-0.4787
49	Q	A	-0.4536
50	Q	A	-0.4483
51	Q	A	-0.4789
52	Q	A	-0.4683
53	Q	A	-0.4251
54	Q	A	-0.4808
55	Q	A	-0.4655
56	Q	A	-0.4395
57	Q	A	-0.4832
58	Q	A	-0.4361
59	Q	A	-0.4629
60	Q	A	-0.4145
61	Q	A	-0.4844
62	Q	A	-0.4736
63	Q	A	-0.4000
64	Q	A	-0.4404
65	Q	A	-0.5227
66	Q	A	-0.4789
67	Q	A	-0.4733
68	Q	A	-0.5153
69	Q	A	-0.6943
70	Q	A	-0.6209
71	Q	A	-0.4644
72	P	A	-0.3639
73	P	A	-0.3476
74	P	A	-0.3456
75	P	A	-0.3469
76	P	A	-0.3458
77	P	A	-0.3428
78	P	A	-0.3439
79	P	A	-0.3460
80	P	A	-0.3468
81	P	A	-0.3281
82	P	A	-0.3717
83	Q	A	-0.9214
84	L	A	0.3471
85	P	A	-0.2806
86	Q	A	-0.8014
87	P	A	-0.4246
88	P	A	-0.3447
89	P	A	-0.3932
90	Q	A	-0.5348
91	A	A	-0.1061
92	Q	A	-0.4718
93	P	A	-0.1858
94	L	A	0.9656
95	L	A	0.9453
96	P	A	-0.2329
97	Q	A	-0.7883
98	P	A	-0.4959
99	Q	A	-0.7766
100	P	A	-0.4227
101	P	A	-0.3483
102	P	A	-0.3491
103	P	A	-0.3489
104	P	A	-0.3497
105	P	A	-0.3472
106	P	A	-0.3451
107	P	A	-0.3444
108	P	A	-0.3376
109	P	A	-0.3799
110	G	A	-0.5564
111	P	A	-0.3289
112	A	A	0.3301
113	V	A	1.7390
114	A	A	0.1762
115	E	A	-1.1445
116	E	A	-1.3071
117	P	A	-0.3016
118	L	A	0.6601
119	H	A	-0.5524
120	R	A	-0.6179
121	P	A	-0.3313